Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 20404. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 19-Nov-2015 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\final project\Dielsalder_ react_prod_ENDO_Qst2.chk Default route: MaxDisk=10GB --------------------------------------------------- # opt=(calcfc,qst2) freq hf/3-21g geom=connectivity --------------------------------------------------- 1/5=1,10=4,18=20,27=202,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,18=20,27=202/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,18=20,27=202/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O 0.10693 0.94025 -0.87775 O 0.10677 5.39384 -0.87746 C 0.67685 4.31902 -0.89523 C 0.67689 2.01502 -0.89501 O -0.14649 3.16698 -0.87231 C 4.25402 3.68243 -1.19227 C 3.53345 4.31697 -0.01713 C 3.53352 1.70278 -0.0172 C 4.25436 2.33753 -1.19214 H 4.72877 4.32908 -1.93419 H 4.72957 1.69101 -1.93388 H 3.52223 0.58938 -0.05086 H 3.52207 5.43037 -0.05068 C 4.26225 2.24505 1.24203 H 3.75256 1.85504 2.15774 H 5.31098 1.85606 1.23833 C 4.26239 3.7746 1.24194 H 3.75303 4.16484 2.15774 H 5.31116 4.16339 1.23791 C 2.08055 3.85291 -0.93519 H 2.26388 4.9066 -0.96731 C 2.08056 2.4811 -0.93522 H 2.26357 1.42739 -0.96824 Add virtual bond connecting atoms H21 and C7 Dist= 3.20D+00. Add virtual bond connecting atoms H21 and H13 Dist= 3.10D+00. Add virtual bond connecting atoms H23 and C8 Dist= 3.04D+00. Add virtual bond connecting atoms H23 and H12 Dist= 3.34D+00. ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O 2.31368 2.8169 0. O 2.31352 7.27048 0.00029 C 2.8836 6.19567 -0.01748 C 2.88365 3.89166 -0.01726 O 2.06027 5.04363 0.00544 C 6.36208 5.71627 -1.26384 C 5.64151 6.35081 -0.08871 C 5.64158 3.73662 -0.08878 C 6.36242 4.37137 -1.26372 H 6.83683 6.36292 -2.00577 H 6.83763 3.72485 -2.00546 H 5.63029 2.62322 -0.12244 H 5.63013 7.46421 -0.12226 C 6.37031 4.27889 1.17045 H 5.86062 3.88888 2.08617 H 7.41904 3.88991 1.16675 C 6.37045 5.80844 1.17037 H 5.86109 6.19868 2.08616 H 7.41922 6.19723 1.16634 C 4.28731 5.72955 -0.05744 H 4.47063 6.78324 -0.08956 C 4.28732 4.35774 -0.05747 H 4.47033 3.30403 -0.09049 Iteration 1 RMS(Cart)= 0.07946589 RMS(Int)= 0.05436921 Iteration 2 RMS(Cart)= 0.03439423 RMS(Int)= 0.01129663 Iteration 3 RMS(Cart)= 0.00330111 RMS(Int)= 0.01073530 Iteration 4 RMS(Cart)= 0.00005323 RMS(Int)= 0.01073526 Iteration 5 RMS(Cart)= 0.00000046 RMS(Int)= 0.01073526 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.01073526 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.01073526 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.01073526 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.01073526 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.01073526 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.01073526 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.01073526 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.01073526 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.01073526 Var Old X New X DQ Goal DQ Act. Rel. Err. Overall 1 2.2992 2.2992 0.0000 0.0000 2 2.2994 2.2994 0.0000 0.0000 3 2.6762 2.6824 0.0000 0.0062 4 2.7961 2.7937 0.0000 -0.0024 5 2.6762 2.6822 0.0000 0.0061 6 2.7960 2.7935 0.0000 -0.0025 7 2.8677 2.8789 0.0000 0.0112 8 2.5415 2.5516 0.0000 0.0101 9 2.0649 2.0649 0.0000 0.0000 10 2.1051 2.1115 0.0000 0.0064 11 2.9341 2.9235 0.0000 -0.0106 12 3.3641 3.0827 -0.2740 -0.2814 1.0269 13 3.1971 2.7647 -0.4192 -0.4324 1.0315 14 2.8678 2.8651 0.0000 -0.0026 15 2.1051 2.1014 0.0000 -0.0037 16 2.9341 2.9433 0.0000 0.0092 17 3.5653 3.1961 -0.3746 -0.3693 0.9858 18 3.0430 2.6852 -0.3418 -0.3578 1.0469 19 2.0649 2.0649 0.0000 0.0000 20 3.3422 2.9504 -0.3999 -0.3919 0.9799 21 3.1038 2.8113 -0.2810 -0.2925 1.0409 22 2.1131 2.1131 0.0000 0.0000 23 2.1138 2.1138 0.0000 0.0000 24 2.8904 2.8886 0.0000 -0.0018 25 2.1131 2.1131 0.0000 0.0000 26 2.1137 2.1137 0.0000 0.0000 27 2.0220 2.0499 0.0000 0.0279 28 2.5923 2.5767 0.0000 -0.0157 29 2.0220 2.0273 0.0000 0.0053 30 2.0330 2.0363 0.0000 0.0033 31 2.3792 2.3824 0.0000 0.0033 32 1.8710 1.8645 0.0000 -0.0065 33 2.0331 2.0364 0.0000 0.0033 34 2.3791 2.3824 0.0000 0.0033 35 1.8711 1.8644 0.0000 -0.0067 36 1.9002 1.9020 0.0000 0.0018 37 2.0023 2.0181 0.0000 0.0158 38 2.0768 2.0689 0.0000 -0.0079 39 2.2040 2.1961 0.0000 -0.0079 40 1.9817 1.9962 0.0000 0.0145 41 1.8327 1.8101 0.0000 -0.0226 42 1.4497 1.6539 0.1990 0.2042 1.0261 43 1.6380 1.9143 0.2818 0.2763 0.9806 44 1.9588 1.9572 0.0000 -0.0017 45 1.8097 1.9105 0.0907 0.1007 1.1107 46 2.3607 2.1145 -0.2614 -0.2463 0.9421 47 2.7638 2.4855 -0.2981 -0.2782 0.9334 48 1.9817 1.9874 0.0000 0.0056 49 1.8327 1.8062 0.0000 -0.0265 50 1.3863 1.6182 0.2308 0.2319 1.0048 51 1.5597 1.8683 0.3207 0.3086 0.9622 52 1.9588 1.9804 0.0000 0.0216 53 1.9712 1.9906 0.0099 0.0193 54 2.2294 2.0405 -0.1957 -0.1889 0.9649 55 2.7113 2.4627 -0.2716 -0.2486 0.9152 56 2.0023 2.0052 0.0000 0.0029 57 2.2040 2.2026 0.0000 -0.0014 58 2.0768 2.0752 0.0000 -0.0015 59 1.9054 1.8988 0.0000 -0.0066 60 1.8922 1.8854 0.0000 -0.0068 61 1.9276 1.9500 0.0000 0.0224 62 1.8847 1.8885 0.0000 0.0038 63 1.9272 1.9228 0.0000 -0.0043 64 1.9259 1.9169 0.0000 -0.0090 65 1.9276 1.9289 0.0000 0.0013 66 1.9054 1.9046 0.0000 -0.0007 67 1.8922 1.8921 0.0000 0.0000 68 1.9272 1.9294 0.0000 0.0022 69 1.9259 1.9229 0.0000 -0.0030 70 1.8847 1.8849 0.0000 0.0002 71 2.3161 2.4044 0.0375 0.0882 2.3545 72 1.4234 1.4060 0.0000 -0.0174 73 1.8913 1.8968 0.0000 0.0055 74 1.1799 1.0706 -0.1059 -0.1093 1.0323 75 1.8345 1.9240 0.0831 0.0895 1.0763 76 3.3147 3.3028 0.0000 -0.0119 77 3.1162 3.1197 0.0000 0.0035 78 1.3372 1.3626 0.0261 0.0254 0.9756 79 2.0137 2.1381 0.1304 0.1244 0.9543 80 2.1987 2.3279 0.0963 0.1292 1.3422 81 1.8913 1.8971 0.0000 0.0058 82 1.4231 1.4046 0.0000 -0.0185 83 1.9960 2.0102 0.0023 0.0142 84 1.0205 0.9896 -0.0260 -0.0309 1.1870 85 3.3144 3.3017 0.0000 -0.0127 86 3.1154 3.1051 0.0000 -0.0102 87 1.5190 1.4691 -0.0650 -0.0499 0.7681 88 2.1801 2.2262 0.0469 0.0460 0.9828 89 -3.1397 -3.1403 0.0000 -0.0006 90 0.0008 0.0026 0.0000 0.0019 91 0.8210 0.4112 -0.4079 -0.4098 1.0048 92 -0.0272 -0.0247 0.0000 0.0025 93 3.1398 3.1388 0.0000 -0.0010 94 -2.3191 -2.7322 -0.4079 -0.4131 1.0128 95 3.1158 3.1151 0.0000 -0.0007 96 -0.0004 -0.0046 0.0000 -0.0043 97 3.1403 3.1384 0.0000 -0.0019 98 -0.0009 0.0001 0.0000 0.0010 99 -0.6782 -0.3539 0.3360 0.3243 0.9651 100 -3.1405 -3.1404 0.0000 0.0000 101 0.0274 0.0376 0.0000 0.0103 102 2.4630 2.7835 0.3360 0.3205 0.9540 103 0.0007 -0.0031 0.0000 -0.0037 104 -3.1147 -3.1082 0.0000 0.0065 105 -3.1152 -3.1187 0.0000 -0.0035 106 1.0218 1.0275 0.0000 0.0057 107 -1.3359 -1.1312 0.2091 0.2047 0.9786 108 -1.9325 -1.8081 0.1124 0.1244 1.1062 109 0.0443 0.0383 0.0000 -0.0061 110 -2.1018 -2.0987 0.0000 0.0031 111 1.8237 2.0258 0.2091 0.2021 0.9664 112 1.2271 1.3489 0.1124 0.1218 1.0834 113 0.0005 -0.0016 0.0000 -0.0020 114 -3.1219 -3.1260 0.0000 -0.0040 115 3.1226 3.1234 0.0000 0.0008 116 0.0002 -0.0011 0.0000 -0.0012 117 -0.9741 -0.9692 0.0000 0.0050 118 -3.0963 -3.0943 0.0000 0.0019 119 1.1379 1.1400 0.0000 0.0021 120 -3.1349 -3.1318 0.0000 0.0032 121 1.0261 1.0263 0.0000 0.0001 122 -1.0229 -1.0226 0.0000 0.0003 123 0.6896 0.8516 0.1413 0.1619 1.1458 124 -1.4325 -1.2736 0.1413 0.1589 1.1243 125 2.8016 2.9607 0.1413 0.1591 1.1254 126 1.6397 1.6888 0.0630 0.0491 0.7803 127 -0.4824 -0.4363 0.0630 0.0461 0.7319 128 -2.5315 -2.4852 0.0630 0.0463 0.7345 129 -2.7909 -2.5013 0.2791 0.2896 1.0373 130 -1.8593 -2.0067 -0.1671 -0.1474 0.8820 131 1.1555 1.0586 -0.1195 -0.0969 0.8110 132 -0.8254 -0.4428 0.3923 0.3826 0.9752 133 0.1062 0.0519 -0.0539 -0.0543 1.0080 134 3.1210 3.1171 -0.0063 -0.0039 135 1.6711 1.8765 0.2219 0.2054 0.9260 136 2.6027 2.3712 -0.2244 -0.2315 1.0318 137 -0.6657 -0.8468 -0.1768 -0.1811 1.0241 138 1.2656 1.2849 0.0248 0.0193 0.7772 139 -1.3667 -1.3563 0.0136 0.0104 0.7660 140 3.1146 3.1145 0.0000 -0.0002 141 -0.0446 -0.0430 0.0000 0.0017 142 -1.0225 -1.0108 0.0000 0.0117 143 2.1014 2.1149 0.0000 0.0135 144 1.1850 1.0576 -0.1340 -0.1273 0.9502 145 -1.9743 -2.0998 -0.1340 -0.1255 0.9363 146 1.7652 1.7048 -0.0290 -0.0603 2.0790 147 -1.3941 -1.4526 -0.0290 -0.0585 2.0150 148 3.0959 3.1004 0.0000 0.0045 149 -1.1382 -1.1365 0.0000 0.0017 150 0.9738 0.9737 0.0000 -0.0001 151 -1.0265 -1.0203 0.0000 0.0062 152 1.0226 1.0260 0.0000 0.0034 153 3.1346 3.1362 0.0000 0.0016 154 1.5579 1.3523 -0.2043 -0.2056 1.0063 155 -2.6762 -2.8846 -0.2043 -0.2084 1.0201 156 -0.5642 -0.7744 -0.2043 -0.2102 1.0289 157 0.9351 0.6393 -0.2894 -0.2958 1.0221 158 2.9842 2.6856 -0.2894 -0.2986 1.0319 159 -1.1870 -1.4874 -0.2894 -0.3004 1.0381 160 2.6770 2.4567 -0.2220 -0.2202 0.9922 161 -1.1782 -1.0573 0.1310 0.1209 0.9232 162 1.8251 1.9896 0.1838 0.1645 0.8951 163 0.7354 0.4025 -0.3472 -0.3329 0.9588 164 -3.1198 -3.1115 0.0057 0.0083 165 -0.1164 -0.0645 0.0585 0.0518 0.8853 166 -1.8457 -1.9657 -0.1343 -0.1200 0.8932 167 0.5823 0.8034 0.2186 0.2212 1.0117 168 -2.6975 -2.4328 0.2714 0.2647 0.9754 169 -1.2579 -1.2678 -0.0291 -0.0099 0.3402 170 0.9519 1.1794 0.1934 0.2275 1.1761 171 0.0003 0.0009 0.0000 0.0006 172 2.1094 2.1114 0.0000 0.0020 173 -2.0916 -2.0898 0.0000 0.0017 174 -2.1089 -2.1119 0.0000 -0.0031 175 0.0003 -0.0014 0.0000 -0.0017 176 2.0825 2.0806 0.0000 -0.0019 177 2.0921 2.0927 0.0000 0.0006 178 -2.0819 -2.0800 0.0000 0.0019 179 0.0003 0.0020 0.0000 0.0017 180 2.5028 2.8122 0.3059 0.3094 1.0113 181 2.4254 2.7686 0.3454 0.3432 0.9936 182 -0.0002 0.0047 0.0000 0.0049 183 -2.5496 -2.8539 -0.2933 -0.3043 1.0374 184 2.5494 2.8539 0.2933 0.3045 1.0380 185 0.0000 -0.0047 0.0000 -0.0047 186 -2.4829 -2.8067 -0.3188 -0.3238 1.0156 187 -2.4555 -2.7966 -0.3410 -0.3411 1.0004 188 2.4936 2.8157 0.3136 0.3222 1.0274 189 2.4672 2.8073 0.3355 0.3401 1.0138 190 0.0002 0.0016 0.0002 0.0014 191 -0.0126 -0.0170 -0.0078 -0.0043 192 0.0132 0.0230 0.0083 0.0098 193 0.0004 0.0044 0.0003 0.0040 194 -2.4784 -2.8033 -0.3177 -0.3250 1.0228 195 -2.3961 -2.7504 -0.3592 -0.3542 0.9862 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.2167 1.2167 1.2167 calculate D2E/DX2 analyti! ! R2 R(2,3) 1.2168 1.2168 1.2168 calculate D2E/DX2 analyti! ! R3 R(3,5) 1.4195 1.4162 1.4162 calculate D2E/DX2 analyti! ! R4 R(3,20) 1.4783 1.4796 1.4796 calculate D2E/DX2 analyti! ! R5 R(4,5) 1.4194 1.4162 1.4162 calculate D2E/DX2 analyti! ! R6 R(4,22) 1.4783 1.4796 1.4796 calculate D2E/DX2 analyti! ! R7 R(6,7) 1.5234 1.5175 1.5175 calculate D2E/DX2 analyti! ! R8 R(6,9) 1.3502 1.3449 1.3449 calculate D2E/DX2 analyti! ! R9 R(6,10) 1.0927 1.0927 1.0927 calculate D2E/DX2 analyti! ! R10 R(7,13) 1.1174 1.114 1.114 calculate D2E/DX2 analyti! ! R11 R(7,17) 1.5471 1.5527 1.5527 calculate D2E/DX2 analyti! ! R12 R(7,20) 1.6313 1.7802 1.4902 calculate D2E/DX2 analyti! ! R13 R(7,21) 1.463 1.6918 1.2482 calculate D2E/DX2 analyti! ! R14 R(8,9) 1.5162 1.5176 1.5176 calculate D2E/DX2 analyti! ! R15 R(8,12) 1.112 1.114 1.114 calculate D2E/DX2 analyti! ! R16 R(8,14) 1.5575 1.5527 1.5527 calculate D2E/DX2 analyti! ! R17 R(8,22) 1.6913 1.8867 1.4902 calculate D2E/DX2 analyti! ! R18 R(8,23) 1.421 1.6103 1.2486 calculate D2E/DX2 analyti! ! R19 R(9,11) 1.0927 1.0927 1.0927 calculate D2E/DX2 analyti! ! R20 R(12,23) 1.5613 1.7686 1.3454 calculate D2E/DX2 analyti! ! R21 R(13,21) 1.4877 1.6424 1.3451 calculate D2E/DX2 analyti! ! R22 R(14,15) 1.1182 1.1182 1.1182 calculate D2E/DX2 analyti! ! R23 R(14,16) 1.1186 1.1186 1.1186 calculate D2E/DX2 analyti! ! R24 R(14,17) 1.5286 1.5295 1.5295 calculate D2E/DX2 analyti! ! R25 R(17,18) 1.1182 1.1182 1.1182 calculate D2E/DX2 analyti! ! R26 R(17,19) 1.1185 1.1185 1.1185 calculate D2E/DX2 analyti! ! R27 R(20,21) 1.0848 1.07 1.07 calculate D2E/DX2 analyti! ! R28 R(20,22) 1.3635 1.3718 1.3718 calculate D2E/DX2 analyti! ! R29 R(22,23) 1.0728 1.07 1.07 calculate D2E/DX2 analyti! ! A1 A(2,3,5) 116.6713 116.484 116.484 calculate D2E/DX2 analyti! ! A2 A(2,3,20) 136.5027 136.3153 136.3153 calculate D2E/DX2 analyti! ! A3 A(5,3,20) 106.8259 107.2006 107.2006 calculate D2E/DX2 analyti! ! A4 A(1,4,5) 116.6757 116.4855 116.4855 calculate D2E/DX2 analyti! ! A5 A(1,4,22) 136.501 136.3102 136.3102 calculate D2E/DX2 analyti! ! A6 A(5,4,22) 106.8229 107.2043 107.2043 calculate D2E/DX2 analyti! ! A7 A(3,5,4) 108.9768 108.871 108.871 calculate D2E/DX2 analyti! ! A8 A(7,6,9) 115.6286 114.7206 114.7206 calculate D2E/DX2 analyti! ! A9 A(7,6,10) 118.5369 118.9894 118.9894 calculate D2E/DX2 analyti! ! A10 A(9,6,10) 125.8278 126.2809 126.2809 calculate D2E/DX2 analyti! ! A11 A(6,7,13) 114.3729 113.5445 113.5445 calculate D2E/DX2 analyti! ! A12 A(6,7,17) 103.7138 105.0085 105.0085 calculate D2E/DX2 analyti! ! A13 A(6,7,20) 94.7624 83.0605 105.8681 calculate D2E/DX2 analyti! ! A14 A(6,7,21) 109.6824 93.8498 126.141 calculate D2E/DX2 analyti! ! A15 A(13,7,17) 112.1369 112.232 112.232 calculate D2E/DX2 analyti! ! A16 A(13,7,20) 109.4612 103.6908 114.0811 calculate D2E/DX2 analyti! ! A17 A(17,7,20) 121.1493 135.2586 105.3065 calculate D2E/DX2 analyti! ! A18 A(17,7,21) 142.41 158.3519 124.1924 calculate D2E/DX2 analyti! ! A19 A(9,8,12) 113.8689 113.5454 113.5454 calculate D2E/DX2 analyti! ! A20 A(9,8,14) 103.4854 105.004 105.004 calculate D2E/DX2 analyti! ! A21 A(9,8,22) 92.7161 79.428 105.878 calculate D2E/DX2 analyti! ! A22 A(9,8,23) 107.0444 89.3626 126.1164 calculate D2E/DX2 analyti! ! A23 A(12,8,14) 113.4686 112.2309 112.2309 calculate D2E/DX2 analyti! ! A24 A(12,8,22) 114.0502 112.943 114.0799 calculate D2E/DX2 analyti! ! A25 A(14,8,22) 116.9116 127.7331 105.3024 calculate D2E/DX2 analyti! ! A26 A(14,8,23) 141.1044 155.3472 124.2215 calculate D2E/DX2 analyti! ! A27 A(6,9,8) 114.8912 114.7224 114.7224 calculate D2E/DX2 analyti! ! A28 A(6,9,11) 126.1988 126.279 126.279 calculate D2E/DX2 analyti! ! A29 A(8,9,11) 118.9029 118.9898 118.9898 calculate D2E/DX2 analyti! ! A30 A(8,14,15) 108.7951 109.1714 109.1714 calculate D2E/DX2 analyti! ! A31 A(8,14,16) 108.0257 108.4159 108.4159 calculate D2E/DX2 analyti! ! A32 A(8,14,17) 111.7245 110.4416 110.4416 calculate D2E/DX2 analyti! ! A33 A(15,14,16) 108.2048 107.9848 107.9848 calculate D2E/DX2 analyti! ! A34 A(15,14,17) 110.1701 110.4178 110.4178 calculate D2E/DX2 analyti! ! A35 A(16,14,17) 109.8279 110.3453 110.3453 calculate D2E/DX2 analyti! ! A36 A(7,17,14) 110.5184 110.4456 110.4456 calculate D2E/DX2 analyti! ! A37 A(7,17,18) 109.1272 109.1692 109.1692 calculate D2E/DX2 analyti! ! A38 A(7,17,19) 108.4107 108.4127 108.4127 calculate D2E/DX2 analyti! ! A39 A(14,17,18) 110.5449 110.4197 110.4197 calculate D2E/DX2 analyti! ! A40 A(14,17,19) 110.1755 110.345 110.345 calculate D2E/DX2 analyti! ! A41 A(18,17,19) 107.9968 107.9842 107.9842 calculate D2E/DX2 analyti! ! A42 A(3,20,7) 137.7592 132.705 136.9982 calculate D2E/DX2 analyti! ! A43 A(3,20,21) 80.5555 81.5543 81.5543 calculate D2E/DX2 analyti! ! A44 A(3,20,22) 108.6798 108.3631 108.3631 calculate D2E/DX2 analyti! ! A45 A(7,20,21) 61.3388 67.6006 55.4688 calculate D2E/DX2 analyti! ! A46 A(7,20,22) 110.2374 105.1106 114.6377 calculate D2E/DX2 analyti! ! A47 L(21,20,22,3,-1) 189.2353 189.9174 189.9174 calculate D2E/DX2 analyti! ! A48 L(21,20,22,3,-2) 178.7452 178.5432 178.5432 calculate D2E/DX2 analyti! ! A49 A(7,21,20) 78.0728 76.6154 79.6032 calculate D2E/DX2 analyti! ! A50 A(13,21,20) 122.5029 115.3748 130.314 calculate D2E/DX2 analyti! ! A51 A(4,22,8) 133.3767 125.9744 137.0047 calculate D2E/DX2 analyti! ! A52 A(4,22,20) 108.6938 108.361 108.361 calculate D2E/DX2 analyti! ! A53 A(4,22,23) 80.4792 81.5399 81.5399 calculate D2E/DX2 analyti! ! A54 A(8,22,20) 115.1783 114.3639 114.6331 calculate D2E/DX2 analyti! ! A55 A(8,22,23) 56.702 58.4696 55.4913 calculate D2E/DX2 analyti! ! A56 L(20,22,23,4,-1) 189.173 189.9009 189.9009 calculate D2E/DX2 analyti! ! A57 L(20,22,23,4,-2) 177.9103 178.4975 178.4975 calculate D2E/DX2 analyti! ! A58 A(8,23,22) 84.1722 87.033 79.584 calculate D2E/DX2 analyti! ! A59 A(12,23,22) 127.5499 124.9116 130.2805 calculate D2E/DX2 analyti! ! D1 D(2,3,5,4) -179.9275 -179.8907 -179.8907 calculate D2E/DX2 analyti! ! D2 D(20,3,5,4) 0.1511 0.0451 0.0451 calculate D2E/DX2 analyti! ! D3 D(2,3,20,7) 23.5607 47.042 0.3054 calculate D2E/DX2 analyti! ! D4 D(2,3,20,21) -1.4173 -1.5608 -1.5608 calculate D2E/DX2 analyti! ! D5 D(2,3,20,22) 179.8375 179.896 179.896 calculate D2E/DX2 analyti! ! D6 D(5,3,20,7) -156.5414 -132.8748 -179.6113 calculate D2E/DX2 analyti! ! D7 D(5,3,20,21) 178.4806 178.5225 178.5225 calculate D2E/DX2 analyti! ! D8 D(5,3,20,22) -0.2646 -0.0208 -0.0208 calculate D2E/DX2 analyti! ! D9 D(1,4,5,3) 179.8199 179.9279 179.9279 calculate D2E/DX2 analyti! ! D10 D(22,4,5,3) 0.0059 -0.0514 -0.0514 calculate D2E/DX2 analyti! ! D11 D(1,4,22,8) -20.2782 -38.8564 -0.3574 calculate D2E/DX2 analyti! ! D12 D(1,4,22,20) -179.9341 -179.9349 -179.9349 calculate D2E/DX2 analyti! ! D13 D(1,4,22,23) 2.1556 1.5677 1.5677 calculate D2E/DX2 analyti! ! D14 D(5,4,22,8) 159.4803 141.1167 179.6157 calculate D2E/DX2 analyti! ! D15 D(5,4,22,20) -0.1756 0.0383 0.0383 calculate D2E/DX2 analyti! ! D16 D(5,4,22,23) -178.0859 -178.4592 -178.4592 calculate D2E/DX2 analyti! ! D17 D(9,6,7,13) -178.6896 -178.4882 -178.4882 calculate D2E/DX2 analyti! ! D18 D(9,6,7,17) 58.8724 58.5475 58.5475 calculate D2E/DX2 analyti! ! D19 D(9,6,7,20) -64.8124 -76.5389 -52.5738 calculate D2E/DX2 analyti! ! D20 D(9,6,7,21) -103.596 -110.7213 -97.8382 calculate D2E/DX2 analyti! ! D21 D(10,6,7,13) 2.1925 2.5407 2.5407 calculate D2E/DX2 analyti! ! D22 D(10,6,7,17) -120.2455 -120.4236 -120.4236 calculate D2E/DX2 analyti! ! D23 D(10,6,7,20) 116.0697 104.49 128.4551 calculate D2E/DX2 analyti! ! D24 D(10,6,7,21) 77.2861 70.3076 83.1907 calculate D2E/DX2 analyti! ! D25 D(7,6,9,8) -0.0892 0.0273 0.0273 calculate D2E/DX2 analyti! ! D26 D(7,6,9,11) -179.1053 -178.8733 -178.8733 calculate D2E/DX2 analyti! ! D27 D(10,6,9,8) 178.9551 178.9108 178.9108 calculate D2E/DX2 analyti! ! D28 D(10,6,9,11) -0.061 0.0102 0.0102 calculate D2E/DX2 analyti! ! D29 D(6,7,17,14) -55.5292 -55.8141 -55.8141 calculate D2E/DX2 analyti! ! D30 D(6,7,17,18) -177.292 -177.4021 -177.4021 calculate D2E/DX2 analyti! ! D31 D(6,7,17,19) 65.3145 65.195 65.195 calculate D2E/DX2 analyti! ! D32 D(13,7,17,14) -179.4372 -179.6193 -179.6193 calculate D2E/DX2 analyti! ! D33 D(13,7,17,18) 58.8 58.7927 58.7927 calculate D2E/DX2 analyti! ! D34 D(13,7,17,19) -58.5935 -58.6102 -58.6102 calculate D2E/DX2 analyti! ! D35 D(20,7,17,14) 48.7917 39.5126 55.7086 calculate D2E/DX2 analyti! ! D36 D(20,7,17,18) -72.9711 -82.0754 -65.8794 calculate D2E/DX2 analyti! ! D37 D(20,7,17,19) 169.6354 160.5217 176.7177 calculate D2E/DX2 analyti! ! D38 D(21,7,17,14) 96.7628 93.9474 101.1635 calculate D2E/DX2 analyti! ! D39 D(21,7,17,18) -24.9999 -27.6406 -20.4246 calculate D2E/DX2 analyti! ! D40 D(21,7,17,19) -142.3934 -145.0435 -137.8274 calculate D2E/DX2 analyti! ! D41 D(6,7,20,3) -143.3155 -159.906 -127.9189 calculate D2E/DX2 analyti! ! D42 D(6,7,20,21) -114.9749 -106.5307 -125.678 calculate D2E/DX2 analyti! ! D43 D(6,7,20,22) 60.6509 66.2044 52.5086 calculate D2E/DX2 analyti! ! D44 D(13,7,20,3) -25.3698 -47.2916 -2.3335 calculate D2E/DX2 analyti! ! D45 D(13,7,20,21) 2.9708 6.0838 -0.0926 calculate D2E/DX2 analyti! ! D46 D(13,7,20,22) 178.5967 178.8188 178.094 calculate D2E/DX2 analyti! ! D47 D(17,7,20,3) 107.5174 95.7471 121.1698 calculate D2E/DX2 analyti! ! D48 D(17,7,20,21) 135.858 149.1225 123.4108 calculate D2E/DX2 analyti! ! D49 D(17,7,20,22) -48.5162 -38.1424 -58.4026 calculate D2E/DX2 analyti! ! D50 D(6,7,21,20) 73.6212 72.5152 75.3612 calculate D2E/DX2 analyti! ! D51 D(17,7,21,20) -77.7105 -78.3069 -76.7496 calculate D2E/DX2 analyti! ! D52 D(12,8,9,6) 178.446 178.4559 178.4559 calculate D2E/DX2 analyti! ! D53 D(12,8,9,11) -2.4609 -2.5573 -2.5573 calculate D2E/DX2 analyti! ! D54 D(14,8,9,6) -57.9155 -58.5837 -58.5837 calculate D2E/DX2 analyti! ! D55 D(14,8,9,11) 121.1776 120.4031 120.4031 calculate D2E/DX2 analyti! ! D56 D(22,8,9,6) 60.5969 67.8933 52.5351 calculate D2E/DX2 analyti! ! D57 D(22,8,9,11) -120.31 -113.1199 -128.4781 calculate D2E/DX2 analyti! ! D58 D(23,8,9,6) 97.6793 101.1357 97.8106 calculate D2E/DX2 analyti! ! D59 D(23,8,9,11) -83.2276 -79.8775 -83.2027 calculate D2E/DX2 analyti! ! D60 D(9,8,14,15) 177.64 177.3817 177.3817 calculate D2E/DX2 analyti! ! D61 D(9,8,14,16) -65.1151 -65.2118 -65.2118 calculate D2E/DX2 analyti! ! D62 D(9,8,14,17) 55.7911 55.7972 55.7972 calculate D2E/DX2 analyti! ! D63 D(12,8,14,15) -58.4591 -58.8157 -58.8157 calculate D2E/DX2 analyti! ! D64 D(12,8,14,16) 58.7858 58.5908 58.5908 calculate D2E/DX2 analyti! ! D65 D(12,8,14,17) 179.6921 179.5998 179.5998 calculate D2E/DX2 analyti! ! D66 D(22,8,14,15) 77.4814 89.2599 65.8514 calculate D2E/DX2 analyti! ! D67 D(22,8,14,16) -165.2736 -153.3336 -176.7421 calculate D2E/DX2 analyti! ! D68 D(22,8,14,17) -44.3674 -32.3246 -55.7331 calculate D2E/DX2 analyti! ! D69 D(23,8,14,15) 36.6268 53.5758 20.4118 calculate D2E/DX2 analyti! ! D70 D(23,8,14,16) 153.8717 170.9824 137.8183 calculate D2E/DX2 analyti! ! D71 D(23,8,14,17) -85.2221 -68.0087 -101.1727 calculate D2E/DX2 analyti! ! D72 D(9,8,22,4) 140.7597 153.3781 127.9441 calculate D2E/DX2 analyti! ! D73 D(9,8,22,20) -60.5796 -67.5086 -52.4972 calculate D2E/DX2 analyti! ! D74 D(9,8,22,23) 113.9978 104.5726 125.6331 calculate D2E/DX2 analyti! ! D75 D(12,8,22,4) 23.0636 42.138 2.3509 calculate D2E/DX2 analyti! ! D76 D(12,8,22,20) -178.2757 -178.7487 -178.0903 calculate D2E/DX2 analyti! ! D77 D(12,8,22,23) -3.6983 -6.6675 0.04 calculate D2E/DX2 analyti! ! D78 D(14,8,22,4) -112.6281 -105.7524 -121.1474 calculate D2E/DX2 analyti! ! D79 D(14,8,22,20) 46.0326 33.3609 58.4114 calculate D2E/DX2 analyti! ! D80 D(14,8,22,23) -139.39 -154.5578 -123.4584 calculate D2E/DX2 analyti! ! D81 D(9,8,23,22) -72.6414 -72.0749 -75.4052 calculate D2E/DX2 analyti! ! D82 D(14,8,23,22) 67.5741 54.5413 76.7049 calculate D2E/DX2 analyti! ! D83 D(8,14,17,7) 0.0489 0.0145 0.0145 calculate D2E/DX2 analyti! ! D84 D(8,14,17,18) 120.9719 120.8599 120.8599 calculate D2E/DX2 analyti! ! D85 D(8,14,17,19) -119.7382 -119.8374 -119.8374 calculate D2E/DX2 analyti! ! D86 D(15,14,17,7) -121.0046 -120.8296 -120.8296 calculate D2E/DX2 analyti! ! D87 D(15,14,17,18) -0.0816 0.0158 0.0158 calculate D2E/DX2 analyti! ! D88 D(15,14,17,19) 119.2084 119.3184 119.3184 calculate D2E/DX2 analyti! ! D89 D(16,14,17,7) 119.9009 119.868 119.868 calculate D2E/DX2 analyti! ! D90 D(16,14,17,18) -119.1761 -119.2866 -119.2866 calculate D2E/DX2 analyti! ! D91 D(16,14,17,19) 0.1139 0.016 0.016 calculate D2E/DX2 analyti! ! D92 D(3,20,21,7) 161.1247 143.3995 178.4551 calculate D2E/DX2 analyti! ! D93 D(3,20,21,13) 158.6305 138.9664 178.5469 calculate D2E/DX2 analyti! ! D94 D(3,20,22,4) 0.2688 -0.0106 -0.0106 calculate D2E/DX2 analyti! ! D95 D(3,20,22,8) -163.5172 -146.0833 -179.6936 calculate D2E/DX2 analyti! ! D96 D(7,20,22,4) 163.5155 146.0713 179.6821 calculate D2E/DX2 analyti! ! D97 D(7,20,22,8) -0.2705 -0.0014 -0.0008 calculate D2E/DX2 analyti! ! D98 D(3,20,23,8) -160.8094 -142.2592 -178.7887 calculate D2E/DX2 analyti! ! D99 D(3,20,23,12) -160.2353 -140.6894 -179.764 calculate D2E/DX2 analyti! ! D100 D(7,21,22,4) 161.3292 142.8711 178.8037 calculate D2E/DX2 analyti! ! D101 D(13,21,22,4) 160.8445 141.3583 179.7995 calculate D2E/DX2 analyti! ! D102 D(7,21,23,8) 0.0926 0.0118 0.0309 calculate D2E/DX2 analyti! ! D103 D(7,21,23,12) -0.9714 -0.7238 -1.6157 calculate D2E/DX2 analyti! ! D104 D(13,21,23,8) 1.316 0.7562 1.7028 calculate D2E/DX2 analyti! ! D105 D(13,21,23,12) 0.2519 0.0207 0.0561 calculate D2E/DX2 analyti! ! D106 D(4,22,23,8) -160.6182 -141.9998 -178.407 calculate D2E/DX2 analyti! ! D107 D(4,22,23,12) -157.5848 -137.2891 -178.4466 calculate D2E/DX2 analyti! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.112926 0.920536 -0.863009 2 8 0 0.167371 5.383240 -0.843112 3 6 0 0.720359 4.300056 -0.804980 4 6 0 0.692163 1.989450 -0.816343 5 8 0 -0.115599 3.155062 -0.875704 6 6 0 4.364481 3.691772 -1.250112 7 6 0 3.546025 4.354172 -0.149105 8 6 0 3.515500 1.707039 -0.161391 9 6 0 4.348585 2.341645 -1.257757 10 1 0 4.916646 4.328875 -1.945242 11 1 0 4.882324 1.693933 -1.957459 12 1 0 3.492176 0.595934 -0.199982 13 1 0 3.555241 5.471167 -0.176251 14 6 0 4.147494 2.269138 1.146481 15 1 0 3.565657 1.886193 2.021269 16 1 0 5.192086 1.876478 1.222668 17 6 0 4.166264 3.797574 1.154311 18 1 0 3.594139 4.192578 2.030133 19 1 0 5.218064 4.170068 1.232164 20 6 0 2.110828 3.808932 -0.700553 21 1 0 2.299481 4.877156 -0.708585 22 6 0 2.093784 2.445534 -0.703401 23 1 0 2.253873 1.385106 -0.730413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.463080 0.000000 3 C 3.434166 1.216773 0.000000 4 C 1.216664 3.434229 2.310806 0.000000 5 O 2.246217 2.246310 1.419451 1.419385 0.000000 6 C 5.089727 4.543396 3.721261 4.070869 4.527622 7 C 4.907717 3.599435 2.901291 3.765853 3.920881 8 C 3.562073 5.018881 3.866622 2.912036 3.973902 9 C 4.485107 5.187078 4.147819 3.699771 4.553740 10 H 5.988634 4.988185 4.348547 4.959192 5.276859 11 H 4.954101 6.089625 5.044010 4.352806 5.318301 12 H 3.458945 5.863978 4.665781 3.187767 4.474570 13 H 5.747123 3.453998 3.131032 4.552943 4.396436 14 C 4.704734 5.431159 4.435999 3.983744 4.800840 15 H 4.601403 5.655295 4.680827 4.039762 4.853260 16 H 5.573306 6.466265 5.475530 4.941623 5.848886 17 C 5.364371 4.742909 3.995695 4.384309 4.782064 18 H 5.585282 4.627737 4.038320 4.623599 4.825193 19 H 6.404033 5.593572 4.939251 5.425426 5.824200 20 C 3.515799 2.505153 1.478348 2.310094 2.327059 21 H 4.523241 2.195475 1.684032 3.306649 2.970884 22 C 2.504974 3.515779 2.309950 1.478279 2.326906 23 H 2.194780 4.511237 3.294565 1.676768 2.961123 6 7 8 9 10 6 C 0.000000 7 C 1.523437 0.000000 8 C 2.417695 2.647338 0.000000 9 C 1.350242 2.433819 1.516171 0.000000 10 H 1.092700 2.259502 3.466895 2.178167 0.000000 11 H 2.181711 3.483204 2.257042 1.092699 2.635194 12 H 3.383475 3.758968 1.112019 2.213557 4.360034 13 H 2.230312 1.117363 3.764368 3.404843 2.507505 14 C 2.795466 2.527385 1.557530 2.413722 3.793793 15 H 3.821017 3.286614 2.190574 3.401827 4.850266 16 H 3.177242 3.275705 2.180658 2.660899 4.015691 17 C 2.414898 1.547059 2.554389 2.823304 3.233046 18 H 3.406500 2.185751 3.314644 3.847774 4.191802 19 H 2.668157 2.176582 3.302609 3.209179 3.195618 20 C 2.322648 1.631310 2.584909 2.733306 3.113231 21 H 2.441847 1.463012 3.439152 3.305939 2.946097 22 C 2.647276 2.461533 1.691280 2.324270 3.613543 23 H 3.169458 3.289822 1.420961 2.362388 4.151138 11 12 13 14 15 11 H 0.000000 12 H 2.495363 0.000000 13 H 4.381935 4.875699 0.000000 14 C 3.241185 2.245443 3.514737 0.000000 15 H 4.195337 2.569849 4.204907 1.118229 0.000000 16 H 3.200388 2.559965 4.190230 1.118551 1.811940 17 C 3.823763 3.541045 2.223659 1.528571 2.183053 18 H 4.878887 4.233161 2.550379 2.187845 2.306578 19 H 4.051871 4.219498 2.538005 2.183345 2.927323 20 C 3.705971 3.532995 2.263680 3.151271 3.636175 21 H 4.285286 4.473261 1.487670 3.695698 4.242778 22 C 3.148574 2.372752 3.401206 2.769640 3.146919 23 H 2.917151 1.561264 4.323951 2.808922 3.089275 16 17 18 19 20 16 H 0.000000 17 C 2.178897 0.000000 18 H 2.927414 1.118221 0.000000 19 H 2.293756 1.118524 1.809529 0.000000 20 C 4.114281 2.768658 3.131140 3.677054 0.000000 21 H 4.593579 2.849695 3.105698 3.575556 1.084784 22 C 3.692295 3.094233 3.574274 4.059747 1.363508 23 H 3.562172 3.609629 4.159185 4.515987 2.428227 21 22 23 21 H 0.000000 22 C 2.440312 0.000000 23 H 3.492416 1.072784 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.138471 2.277966 -0.116798 2 8 0 -2.304658 -2.181964 -0.094658 3 6 0 -1.704420 -1.126972 -0.009565 4 6 0 -1.618628 1.182218 -0.019997 5 8 0 -2.475379 0.057319 -0.143421 6 6 0 1.761533 -0.683606 1.270426 7 6 0 1.189929 -1.326280 0.013009 8 6 0 1.290113 1.319133 0.000760 9 6 0 1.811991 0.665684 1.265443 10 1 0 2.103926 -1.333487 2.079384 11 1 0 2.199827 1.299929 2.066260 12 1 0 1.314167 2.430613 0.025673 13 1 0 1.136565 -2.441796 0.048757 14 6 0 2.180398 0.704398 -1.119684 15 1 0 1.838299 1.098620 -2.108620 16 1 0 3.232331 1.045843 -0.952326 17 6 0 2.123836 -0.823112 -1.113061 18 1 0 1.752414 -1.206323 -2.095718 19 1 0 3.144803 -1.246213 -0.940705 20 6 0 -0.305057 -0.704034 0.210482 21 1 0 -0.177256 -1.779660 0.269239 22 6 0 -0.253932 0.658478 0.200482 23 1 0 -0.051591 1.710474 0.257299 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3093262 0.7468202 0.5721141 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 810.8887667839 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.66D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.206023186 A.U. after 17 cycles NFock= 17 Conv=0.63D-08 -V/T= 2.0019 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 6.97D-02 5.34D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 7.05D-03 1.40D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.87D-04 3.00D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 2.92D-06 2.73D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 3.52D-08 2.34D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 2.39D-10 2.02D-06. 66 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.48D-12 1.60D-07. 20 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 7.96D-15 1.14D-08. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 482 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.49659 -20.43520 -20.43098 -11.33894 -11.33584 Alpha occ. eigenvalues -- -11.29409 -11.28612 -11.23694 -11.23589 -11.22743 Alpha occ. eigenvalues -- -11.22410 -11.21713 -11.21643 -1.46320 -1.39566 Alpha occ. eigenvalues -- -1.33874 -1.24618 -1.12917 -1.11556 -1.05973 Alpha occ. eigenvalues -- -0.97396 -0.93166 -0.86556 -0.82388 -0.82204 Alpha occ. eigenvalues -- -0.74547 -0.73533 -0.71626 -0.67715 -0.64217 Alpha occ. eigenvalues -- -0.63165 -0.62798 -0.61593 -0.61254 -0.60282 Alpha occ. eigenvalues -- -0.58682 -0.55442 -0.54553 -0.53120 -0.51965 Alpha occ. eigenvalues -- -0.48215 -0.46360 -0.45808 -0.42794 -0.40477 Alpha occ. eigenvalues -- -0.38433 -0.25496 Alpha virt. eigenvalues -- 0.07530 0.13929 0.15695 0.19364 0.23695 Alpha virt. eigenvalues -- 0.24468 0.24811 0.25672 0.26242 0.28099 Alpha virt. eigenvalues -- 0.30072 0.31577 0.31855 0.33028 0.34227 Alpha virt. eigenvalues -- 0.36697 0.37278 0.41241 0.42720 0.45938 Alpha virt. eigenvalues -- 0.46728 0.50905 0.55677 0.56535 0.60566 Alpha virt. eigenvalues -- 0.65586 0.71570 0.73784 0.85782 0.86845 Alpha virt. eigenvalues -- 0.88828 0.91283 0.93982 0.95458 0.97096 Alpha virt. eigenvalues -- 0.98247 0.99558 1.00381 1.03543 1.04669 Alpha virt. eigenvalues -- 1.04847 1.06138 1.08577 1.09614 1.10945 Alpha virt. eigenvalues -- 1.14568 1.16017 1.17935 1.19863 1.21894 Alpha virt. eigenvalues -- 1.23119 1.24874 1.25155 1.26852 1.27309 Alpha virt. eigenvalues -- 1.29169 1.29900 1.32399 1.34335 1.35938 Alpha virt. eigenvalues -- 1.37487 1.48320 1.50829 1.56413 1.61131 Alpha virt. eigenvalues -- 1.62283 1.65562 1.73743 1.79204 1.79988 Alpha virt. eigenvalues -- 1.83782 1.84252 1.92425 1.95156 1.95657 Alpha virt. eigenvalues -- 1.97614 2.00119 2.06351 2.10253 2.14219 Alpha virt. eigenvalues -- 2.16170 2.30489 2.31589 2.49503 2.52369 Alpha virt. eigenvalues -- 2.68846 3.13249 3.56906 3.77399 3.96077 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.200851 -0.000002 -0.000381 0.571952 -0.050634 -0.000002 2 O -0.000002 8.190137 0.578686 -0.000461 -0.050805 -0.000014 3 C -0.000381 0.578686 4.562711 -0.125598 0.221726 0.004377 4 C 0.571952 -0.000461 -0.125598 4.523805 0.221436 0.000279 5 O -0.050634 -0.050805 0.221726 0.221436 8.548111 -0.000077 6 C -0.000002 -0.000014 0.004377 0.000279 -0.000077 5.387617 7 C -0.000003 -0.000994 -0.001394 -0.000226 0.000844 0.323930 8 C -0.001009 -0.000001 -0.000386 -0.007019 0.000779 -0.124958 9 C -0.000013 -0.000001 0.000021 0.005557 -0.000068 0.517424 10 H 0.000000 0.000000 -0.000039 0.000001 0.000000 0.395518 11 H 0.000000 0.000000 0.000001 -0.000041 0.000000 -0.022869 12 H -0.000104 0.000000 0.000002 0.001013 -0.000010 0.001777 13 H 0.000000 -0.000154 0.000613 -0.000007 -0.000017 -0.018932 14 C -0.000004 0.000000 0.000422 -0.002099 -0.000004 0.018778 15 H -0.000001 0.000000 -0.000022 0.000099 0.000000 -0.000094 16 H 0.000000 0.000000 -0.000003 0.000019 0.000000 -0.000203 17 C 0.000000 -0.000003 -0.002660 0.000462 0.000001 -0.151870 18 H 0.000000 -0.000001 0.000120 -0.000024 0.000000 0.004641 19 H 0.000000 0.000000 0.000024 -0.000003 0.000000 0.000655 20 C 0.002553 -0.117046 0.020247 -0.095697 -0.108431 -0.159453 21 H 0.000003 0.029355 -0.056478 0.001822 0.004986 -0.037990 22 C -0.116453 0.002430 -0.102131 0.051465 -0.111986 -0.028207 23 H 0.031851 0.000002 0.001703 -0.040707 0.004786 0.002502 7 8 9 10 11 12 1 O -0.000003 -0.001009 -0.000013 0.000000 0.000000 -0.000104 2 O -0.000994 -0.000001 -0.000001 0.000000 0.000000 0.000000 3 C -0.001394 -0.000386 0.000021 -0.000039 0.000001 0.000002 4 C -0.000226 -0.007019 0.005557 0.000001 -0.000041 0.001013 5 O 0.000844 0.000779 -0.000068 0.000000 0.000000 -0.000010 6 C 0.323930 -0.124958 0.517424 0.395518 -0.022869 0.001777 7 C 5.937642 -0.069600 -0.119206 -0.027003 0.001709 -0.000057 8 C -0.069600 5.940133 0.297348 0.001859 -0.027207 0.393035 9 C -0.119206 0.297348 5.410555 -0.024083 0.396283 -0.020813 10 H -0.027003 0.001859 -0.024083 0.384171 -0.000929 -0.000020 11 H 0.001709 -0.027207 0.396283 -0.000929 0.382744 -0.001576 12 H -0.000057 0.393035 -0.020813 -0.000020 -0.001576 0.388695 13 H 0.400683 -0.000067 0.001691 -0.001685 -0.000019 0.000004 14 C -0.056486 0.192388 -0.151088 0.000101 0.001253 -0.023507 15 H 0.002710 -0.041809 0.004750 0.000000 -0.000019 -0.001152 16 H 0.003686 -0.044287 0.000640 -0.000013 -0.000005 -0.001161 17 C 0.188809 -0.050781 0.019003 0.001359 0.000098 0.001723 18 H -0.040995 0.002536 -0.000123 -0.000021 0.000000 -0.000033 19 H -0.042953 0.003593 -0.000071 -0.000011 -0.000010 -0.000030 20 C 0.132352 -0.050256 -0.024867 0.001638 0.000394 0.000666 21 H -0.064219 0.002456 0.002365 0.000175 0.000004 0.000002 22 C -0.090053 0.141275 -0.148656 0.000469 0.001183 -0.040634 23 H 0.002427 -0.050504 -0.044093 -0.000001 0.000145 -0.001452 13 14 15 16 17 18 1 O 0.000000 -0.000004 -0.000001 0.000000 0.000000 0.000000 2 O -0.000154 0.000000 0.000000 0.000000 -0.000003 -0.000001 3 C 0.000613 0.000422 -0.000022 -0.000003 -0.002660 0.000120 4 C -0.000007 -0.002099 0.000099 0.000019 0.000462 -0.000024 5 O -0.000017 -0.000004 0.000000 0.000000 0.000001 0.000000 6 C -0.018932 0.018778 -0.000094 -0.000203 -0.151870 0.004641 7 C 0.400683 -0.056486 0.002710 0.003686 0.188809 -0.040995 8 C -0.000067 0.192388 -0.041809 -0.044287 -0.050781 0.002536 9 C 0.001691 -0.151088 0.004750 0.000640 0.019003 -0.000123 10 H -0.001685 0.000101 0.000000 -0.000013 0.001359 -0.000021 11 H -0.000019 0.001253 -0.000019 -0.000005 0.000098 0.000000 12 H 0.000004 -0.023507 -0.001152 -0.001161 0.001723 -0.000033 13 H 0.412066 0.002197 -0.000043 -0.000037 -0.027784 -0.001003 14 C 0.002197 5.497830 0.387265 0.382840 0.214788 -0.038168 15 H -0.000043 0.387265 0.463357 -0.017874 -0.038770 -0.002949 16 H -0.000037 0.382840 -0.017874 0.488095 -0.045946 0.001560 17 C -0.027784 0.214788 -0.038770 -0.045946 5.508176 0.388570 18 H -0.001003 -0.038168 -0.002949 0.001560 0.388570 0.461661 19 H -0.001392 -0.045556 0.001545 -0.005697 0.383928 -0.018496 20 C -0.055841 0.015407 -0.000261 -0.000515 -0.066067 0.000973 21 H -0.001330 -0.000959 0.000032 0.000021 0.013326 -0.000666 22 C 0.001662 -0.062256 0.001229 0.002970 0.020575 -0.000357 23 H 0.000004 0.011648 -0.000756 -0.000376 -0.000972 0.000035 19 20 21 22 23 1 O 0.000000 0.002553 0.000003 -0.116453 0.031851 2 O 0.000000 -0.117046 0.029355 0.002430 0.000002 3 C 0.000024 0.020247 -0.056478 -0.102131 0.001703 4 C -0.000003 -0.095697 0.001822 0.051465 -0.040707 5 O 0.000000 -0.108431 0.004986 -0.111986 0.004786 6 C 0.000655 -0.159453 -0.037990 -0.028207 0.002502 7 C -0.042953 0.132352 -0.064219 -0.090053 0.002427 8 C 0.003593 -0.050256 0.002456 0.141275 -0.050504 9 C -0.000071 -0.024867 0.002365 -0.148656 -0.044093 10 H -0.000011 0.001638 0.000175 0.000469 -0.000001 11 H -0.000010 0.000394 0.000004 0.001183 0.000145 12 H -0.000030 0.000666 0.000002 -0.040634 -0.001452 13 H -0.001392 -0.055841 -0.001330 0.001662 0.000004 14 C -0.045556 0.015407 -0.000959 -0.062256 0.011648 15 H 0.001545 -0.000261 0.000032 0.001229 -0.000756 16 H -0.005697 -0.000515 0.000021 0.002970 -0.000376 17 C 0.383928 -0.066067 0.013326 0.020575 -0.000972 18 H -0.018496 0.000973 -0.000666 -0.000357 0.000035 19 H 0.486333 0.003135 -0.000398 -0.000559 0.000019 20 C 0.003135 6.981973 0.123662 -0.105784 0.028686 21 H -0.000398 0.123662 0.447112 0.036358 -0.001488 22 C -0.000559 -0.105784 0.036358 6.941291 0.109116 23 H 0.000019 0.028686 -0.001488 0.109116 0.423770 Mulliken charges: 1 1 O -0.638605 2 O -0.631130 3 C 0.898440 4 C 0.893969 5 O -0.680636 6 C -0.112831 7 C -0.481600 8 C -0.507518 9 C -0.122553 10 H 0.268514 11 H 0.268860 12 H 0.303634 13 H 0.289390 14 C -0.344792 15 H 0.242762 16 H 0.236285 17 C -0.355964 18 H 0.242740 19 H 0.235942 20 C -0.527468 21 H 0.501848 22 C -0.502945 23 H 0.523657 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.638605 2 O -0.631130 3 C 0.898440 4 C 0.893969 5 O -0.680636 6 C 0.155683 7 C -0.192210 8 C -0.203884 9 C 0.146307 14 C 0.134256 17 C 0.122718 20 C -0.025619 22 C 0.020711 APT charges: 1 1 O 0.246115 2 O 0.283194 3 C -0.324578 4 C -0.283788 5 O -0.447564 6 C -0.786855 7 C -0.631468 8 C -0.621188 9 C -0.779579 10 H 0.747958 11 H 0.760670 12 H 0.649694 13 H 0.600651 14 C -1.265597 15 H 0.448184 16 H 0.632862 17 C -1.237017 18 H 0.448756 19 H 0.634332 20 C -0.012200 21 H 0.484765 22 C -0.045942 23 H 0.498593 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 O 0.246115 2 O 0.283194 3 C -0.324578 4 C -0.283788 5 O -0.447564 6 C -0.038897 7 C -0.030818 8 C 0.028506 9 C -0.018909 14 C -0.184550 17 C -0.153929 20 C 0.472565 22 C 0.452651 Electronic spatial extent (au): = 2075.9127 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 11.2563 Y= -0.2215 Z= 0.6817 Tot= 11.2791 Quadrupole moment (field-independent basis, Debye-Ang): XX= -92.7588 YY= -81.1422 ZZ= -74.4747 XY= 0.7159 XZ= -1.0378 YZ= 0.2406 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.9669 YY= 1.6497 ZZ= 8.3172 XY= 0.7159 XZ= -1.0378 YZ= 0.2406 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 48.1282 YYY= -2.6217 ZZZ= -2.9136 XYY= 49.8136 XXY= 2.7062 XXZ= 5.6527 XZZ= -0.3958 YZZ= -0.0095 YYZ= 5.4443 XYZ= 0.0110 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1663.7243 YYYY= -847.1730 ZZZZ= -316.0785 XXXY= -5.2200 XXXZ= -13.1349 YYYX= 7.8728 YYYZ= 1.1343 ZZZX= 17.1801 ZZZY= -0.2630 XXYY= -473.6110 XXZZ= -289.2282 YYZZ= -177.9932 XXYZ= 1.5755 YYXZ= 3.9890 ZZXY= 0.1407 N-N= 8.108887667839D+02 E-N=-3.037532370564D+03 KE= 6.040663260557D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 106.549 0.870 113.312 4.254 -0.229 58.894 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.034849573 0.003958739 -0.002766130 2 8 0.036197926 -0.006416317 -0.003955460 3 6 -0.073027374 -0.025904064 0.060454629 4 6 -0.065074641 0.026895140 0.054182888 5 8 0.042816331 0.000689702 -0.021834955 6 6 0.018964177 -0.019643958 -0.016509192 7 6 0.037815609 0.006309778 0.031826951 8 6 0.036626591 0.015997387 0.026226782 9 6 0.019516508 0.024951886 -0.013188487 10 1 -0.006753948 -0.014220599 0.007665962 11 1 -0.006109946 0.014830436 0.007792521 12 1 0.005367592 0.019412346 0.003258942 13 1 0.016678201 -0.020629156 0.003347780 14 6 -0.013323421 -0.034569170 0.027991346 15 1 0.014093052 0.007496170 -0.016530762 16 1 -0.022893496 0.003755808 -0.002559330 17 6 -0.013668556 0.027878409 0.024956976 18 1 0.013413397 -0.008653732 -0.016507238 19 1 -0.022901579 -0.004414510 -0.003129011 20 6 -0.037788227 0.090987460 0.024784696 21 1 0.023271771 0.024083240 -0.099420921 22 6 -0.064717515 -0.100909681 0.012928461 23 1 0.026647973 -0.031885312 -0.089016450 ------------------------------------------------------------------- Cartesian Forces: Max 0.100909681 RMS 0.034599208 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.057941457 RMS 0.012594848 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 LST/QST climbing along tangent vector Eigenvalues --- -0.05062 -0.02683 0.00117 0.00360 0.00611 Eigenvalues --- 0.00707 0.00858 0.01158 0.01359 0.01496 Eigenvalues --- 0.01702 0.01987 0.02283 0.02482 0.02672 Eigenvalues --- 0.02982 0.03151 0.03320 0.03647 0.03760 Eigenvalues --- 0.03989 0.04066 0.04224 0.04427 0.05043 Eigenvalues --- 0.06063 0.06351 0.07852 0.07984 0.08759 Eigenvalues --- 0.11956 0.12001 0.12226 0.12498 0.12636 Eigenvalues --- 0.14466 0.15729 0.17950 0.19242 0.21143 Eigenvalues --- 0.22061 0.23852 0.24887 0.25211 0.25844 Eigenvalues --- 0.26106 0.26461 0.27970 0.28565 0.29627 Eigenvalues --- 0.29961 0.30068 0.30711 0.31136 0.31370 Eigenvalues --- 0.33645 0.34687 0.35571 0.35648 0.46116 Eigenvalues --- 0.56513 0.85395 0.864691000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R18 A59 A57 D16 R13 1 0.26396 -0.23880 -0.22765 0.22433 -0.19900 A58 D107 A55 A48 D7 1 -0.18824 0.18512 0.18437 0.16990 0.16690 QST in optimization variable space. Eigenvectors 1 and 5 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.00000 0.00000 0.02694 0.00611 2 R2 0.00000 0.00000 -0.02832 -0.02683 3 R3 -0.00073 0.00073 0.00097 0.00117 4 R4 0.00060 -0.00060 -0.00137 0.00360 5 R5 -0.00104 0.00104 0.00297 -0.05062 6 R6 0.00009 -0.00009 0.00663 0.00707 7 R7 0.00036 -0.00036 -0.00423 0.00858 8 R8 -0.00059 0.00059 0.00752 0.01158 9 R9 0.00000 0.00000 0.00475 0.01359 10 R10 0.00004 -0.00004 0.00098 0.01496 11 R11 -0.00034 0.00034 0.00343 0.01702 12 R12 -0.13049 0.13049 -0.00155 0.01987 13 R13 -0.19965 0.19965 -0.01523 0.02283 14 R14 -0.00087 0.00087 -0.00118 0.02482 15 R15 0.00056 -0.00056 0.00078 0.02672 16 R16 -0.00005 0.00005 0.00150 0.02982 17 R17 -0.17946 0.17946 0.00216 0.03151 18 R18 -0.16395 0.16395 -0.00652 0.03320 19 R19 0.00000 0.00000 -0.00627 0.03647 20 R20 -0.19238 0.19238 -0.00922 0.03760 21 R21 -0.13429 0.13429 0.00061 0.03989 22 R22 0.00000 0.00000 0.01267 0.04066 23 R23 0.00000 0.00000 -0.00138 0.04224 24 R24 -0.00053 0.00053 0.00428 0.04427 25 R25 0.00000 0.00000 0.01117 0.05043 26 R26 0.00000 0.00000 0.02498 0.06063 27 R27 -0.00166 0.00166 -0.00732 0.06351 28 R28 0.00222 -0.00222 0.00196 0.07852 29 R29 0.00171 -0.00171 0.00016 0.07984 30 A1 -0.00067 0.00067 -0.00100 0.08759 31 A2 -0.00067 0.00067 -0.00921 0.11956 32 A3 0.00134 -0.00134 -0.00543 0.12001 33 A4 -0.00028 0.00028 0.00187 0.12226 34 A5 -0.00028 0.00028 0.00088 0.12498 35 A6 0.00055 -0.00055 0.00026 0.12636 36 A7 -0.00027 0.00027 0.00164 0.14466 37 A8 0.00041 -0.00041 0.00088 0.15729 38 A9 -0.00020 0.00020 0.00089 0.17950 39 A10 -0.00019 0.00019 -0.00057 0.19242 40 A11 -0.00119 0.00119 -0.04313 0.21143 41 A12 0.00037 -0.00037 -0.00309 0.22061 42 A13 0.09558 -0.09558 -0.01336 0.23852 43 A14 0.13483 -0.13483 0.00300 0.24887 44 A15 0.00088 -0.00088 -0.00737 0.25211 45 A16 0.04284 -0.04284 0.00027 0.25844 46 A17 -0.12547 0.12547 0.00304 0.26106 47 A18 -0.14368 0.14368 0.00853 0.26461 48 A19 -0.00130 0.00130 0.00761 0.27970 49 A20 0.00082 -0.00082 0.02028 0.28565 50 A21 0.11138 -0.11138 -0.00046 0.29627 51 A22 0.15454 -0.15454 -0.00768 0.29961 52 A23 0.00021 -0.00021 -0.01237 0.30068 53 A24 0.00490 -0.00490 0.00030 0.30711 54 A25 -0.09302 0.09302 -0.01573 0.31136 55 A26 -0.12961 0.12961 0.01341 0.31370 56 A27 -0.00076 0.00076 0.01434 0.33645 57 A28 0.00039 -0.00039 0.00127 0.34687 58 A29 0.00038 -0.00038 -0.01016 0.35571 59 A30 0.00006 -0.00006 -0.00095 0.35648 60 A31 -0.00004 0.00004 -0.03280 0.46116 61 A32 -0.00003 0.00003 0.01637 0.56513 62 A33 -0.00001 0.00001 -0.00140 0.85395 63 A34 0.00023 -0.00023 -0.01018 0.86469 64 A35 -0.00021 0.00021 0.000001000.00000 65 A36 -0.00035 0.00035 0.000001000.00000 66 A37 0.00003 -0.00003 0.000001000.00000 67 A38 0.00018 -0.00018 0.000001000.00000 68 A39 0.00069 -0.00069 0.000001000.00000 69 A40 -0.00049 0.00049 0.000001000.00000 70 A41 -0.00006 0.00006 0.000001000.00000 71 A42 0.01781 -0.01781 0.000001000.00000 72 A43 0.00199 -0.00199 0.000001000.00000 73 A44 -0.00174 0.00174 0.000001000.00000 74 A45 -0.04996 0.04996 0.000001000.00000 75 A46 0.03952 -0.03952 0.000001000.00000 76 A47 0.00024 -0.00024 0.000001000.00000 77 A48 0.00159 -0.00159 0.000001000.00000 78 A49 0.01219 -0.01219 0.000001000.00000 79 A50 0.06179 -0.06179 0.000001000.00000 80 A51 0.04471 -0.04471 0.000001000.00000 81 A52 0.00011 -0.00011 0.000001000.00000 82 A53 -0.00111 0.00111 0.000001000.00000 83 A54 0.00111 -0.00111 0.000001000.00000 84 A55 -0.01235 0.01235 0.000001000.00000 85 A56 -0.00099 0.00099 0.000001000.00000 86 A57 0.00082 -0.00082 0.000001000.00000 87 A58 -0.03141 0.03141 0.000001000.00000 88 A59 0.02181 -0.02181 0.000001000.00000 89 D1 -0.00066 0.00066 0.000001000.00000 90 D2 0.00011 -0.00011 0.000001000.00000 91 D3 -0.19792 0.19792 0.000001000.00000 92 D4 0.00188 -0.00188 0.000001000.00000 93 D5 0.00029 -0.00029 0.000001000.00000 94 D6 -0.19892 0.19892 0.000001000.00000 95 D7 0.00088 -0.00088 0.000001000.00000 96 D8 -0.00071 0.00071 0.000001000.00000 97 D9 -0.00011 0.00011 0.000001000.00000 98 D10 0.00049 -0.00049 0.000001000.00000 99 D11 0.16190 -0.16190 0.000001000.00000 100 D12 -0.00017 0.00017 0.000001000.00000 101 D13 -0.00099 0.00099 0.000001000.00000 102 D14 0.16113 -0.16113 0.000001000.00000 103 D15 -0.00095 0.00095 0.000001000.00000 104 D16 -0.00176 0.00176 0.000001000.00000 105 D17 0.00075 -0.00075 0.000001000.00000 106 D18 0.00008 -0.00008 0.000001000.00000 107 D19 0.09994 -0.09994 0.000001000.00000 108 D20 0.05553 -0.05553 0.000001000.00000 109 D21 0.00026 -0.00026 0.000001000.00000 110 D22 -0.00041 0.00041 0.000001000.00000 111 D23 0.09945 -0.09945 0.000001000.00000 112 D24 0.05505 -0.05505 0.000001000.00000 113 D25 -0.00019 0.00019 0.000001000.00000 114 D26 -0.00049 0.00049 0.000001000.00000 115 D27 0.00034 -0.00034 0.000001000.00000 116 D28 0.00004 -0.00004 0.000001000.00000 117 D29 0.00046 -0.00046 0.000001000.00000 118 D30 -0.00020 0.00020 0.000001000.00000 119 D31 -0.00024 0.00024 0.000001000.00000 120 D32 0.00116 -0.00116 0.000001000.00000 121 D33 0.00050 -0.00050 0.000001000.00000 122 D34 0.00046 -0.00046 0.000001000.00000 123 D35 0.06799 -0.06799 0.000001000.00000 124 D36 0.06733 -0.06733 0.000001000.00000 125 D37 0.06728 -0.06728 0.000001000.00000 126 D38 0.03161 -0.03161 0.000001000.00000 127 D39 0.03096 -0.03096 0.000001000.00000 128 D40 0.03091 -0.03091 0.000001000.00000 129 D41 0.13684 -0.13684 0.000001000.00000 130 D42 -0.07958 0.07958 0.000001000.00000 131 D43 -0.05692 0.05692 0.000001000.00000 132 D44 0.19007 -0.19007 0.000001000.00000 133 D45 -0.02636 0.02636 0.000001000.00000 134 D46 -0.00370 0.00370 0.000001000.00000 135 D47 0.10990 -0.10990 0.000001000.00000 136 D48 -0.10652 0.10652 0.000001000.00000 137 D49 -0.08386 0.08386 0.000001000.00000 138 D50 0.01089 -0.01089 0.000001000.00000 139 D51 0.00478 -0.00478 0.000001000.00000 140 D52 0.00016 -0.00016 0.000001000.00000 141 D53 0.00043 -0.00043 0.000001000.00000 142 D54 0.00022 -0.00022 0.000001000.00000 143 D55 0.00050 -0.00050 0.000001000.00000 144 D56 -0.06354 0.06354 0.000001000.00000 145 D57 -0.06326 0.06326 0.000001000.00000 146 D58 -0.01648 0.01648 0.000001000.00000 147 D59 -0.01620 0.01620 0.000001000.00000 148 D60 0.00066 -0.00066 0.000001000.00000 149 D61 0.00067 -0.00067 0.000001000.00000 150 D62 0.00035 -0.00035 0.000001000.00000 151 D63 -0.00027 0.00027 0.000001000.00000 152 D64 -0.00026 0.00026 0.000001000.00000 153 D65 -0.00057 0.00057 0.000001000.00000 154 D66 -0.09903 0.09903 0.000001000.00000 155 D67 -0.09902 0.09902 0.000001000.00000 156 D68 -0.09933 0.09933 0.000001000.00000 157 D69 -0.13793 0.13793 0.000001000.00000 158 D70 -0.13793 0.13793 0.000001000.00000 159 D71 -0.13824 0.13824 0.000001000.00000 160 D72 -0.10759 0.10759 0.000001000.00000 161 D73 0.06299 -0.06299 0.000001000.00000 162 D74 0.08738 -0.08738 0.000001000.00000 163 D75 -0.16644 0.16644 0.000001000.00000 164 D76 0.00414 -0.00414 0.000001000.00000 165 D77 0.02853 -0.02853 0.000001000.00000 166 D78 -0.06477 0.06477 0.000001000.00000 167 D79 0.10581 -0.10581 0.000001000.00000 168 D80 0.13020 -0.13020 0.000001000.00000 169 D81 -0.01022 0.01022 0.000001000.00000 170 D82 0.09308 -0.09308 0.000001000.00000 171 D83 -0.00001 0.00001 0.000001000.00000 172 D84 0.00025 -0.00025 0.000001000.00000 173 D85 0.00031 -0.00031 0.000001000.00000 174 D86 -0.00022 0.00022 0.000001000.00000 175 D87 0.00004 -0.00004 0.000001000.00000 176 D88 0.00010 -0.00010 0.000001000.00000 177 D89 -0.00022 0.00022 0.000001000.00000 178 D90 0.00004 -0.00004 0.000001000.00000 179 D91 0.00009 -0.00009 0.000001000.00000 180 D92 0.14401 -0.14401 0.000001000.00000 181 D93 0.16299 -0.16299 0.000001000.00000 182 D94 0.00101 -0.00101 0.000001000.00000 183 D95 -0.13823 0.13823 0.000001000.00000 184 D96 0.13830 -0.13830 0.000001000.00000 185 D97 -0.00094 0.00094 0.000001000.00000 186 D98 -0.14945 0.14945 0.000001000.00000 187 D99 -0.16049 0.16049 0.000001000.00000 188 D100 0.14792 -0.14792 0.000001000.00000 189 D101 0.15875 -0.15875 0.000001000.00000 190 D102 0.00017 -0.00017 0.000001000.00000 191 D103 -0.00423 0.00423 0.000001000.00000 192 D104 0.00490 -0.00490 0.000001000.00000 193 D105 0.00051 -0.00051 0.000001000.00000 194 D106 -0.15081 0.15081 0.000001000.00000 195 D107 -0.16996 0.16996 0.000001000.00000 RFO step: Lambda0=3.017099621D-02 Lambda=-5.79552348D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.339 Iteration 1 RMS(Cart)= 0.03396149 RMS(Int)= 0.00193779 Iteration 2 RMS(Cart)= 0.00168106 RMS(Int)= 0.00097991 Iteration 3 RMS(Cart)= 0.00000393 RMS(Int)= 0.00097990 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00097990 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29916 -0.01996 0.00000 -0.01068 -0.01068 2.28848 R2 2.29937 -0.02204 0.00000 -0.00719 -0.00719 2.29218 R3 2.68237 -0.00876 0.00000 -0.01211 -0.01252 2.66985 R4 2.79367 -0.00078 0.00000 0.00505 0.00512 2.79879 R5 2.68225 -0.00784 0.00000 -0.01818 -0.01850 2.66375 R6 2.79354 -0.00576 0.00000 0.03237 0.03258 2.82612 R7 2.87888 0.01313 0.00000 -0.01274 -0.01450 2.86438 R8 2.55159 -0.03002 0.00000 -0.01725 -0.01919 2.53240 R9 2.06490 -0.01658 0.00000 -0.00631 -0.00631 2.05860 R10 2.11151 -0.01914 0.00000 -0.01192 -0.01246 2.09905 R11 2.92352 -0.00392 0.00000 0.00292 0.00383 2.92734 R12 3.08273 0.02228 0.00000 -0.04980 -0.04849 3.03424 R13 2.76469 0.01762 0.00000 -0.06065 -0.06030 2.70440 R14 2.86515 0.01685 0.00000 -0.00803 -0.00792 2.85723 R15 2.10141 -0.01626 0.00000 -0.01190 -0.01173 2.08968 R16 2.94331 -0.00348 0.00000 0.00102 0.00031 2.94362 R17 3.19606 0.01970 0.00000 -0.10557 -0.10611 3.08995 R18 2.68523 0.01980 0.00000 0.01915 0.01876 2.70398 R19 2.06490 -0.01677 0.00000 -0.00607 -0.00607 2.05884 R20 2.95036 -0.00129 0.00000 -0.06247 -0.06227 2.88809 R21 2.81129 0.00478 0.00000 -0.04375 -0.04291 2.76838 R22 2.11315 -0.02283 0.00000 -0.01154 -0.01154 2.10160 R23 2.11376 -0.02287 0.00000 -0.00962 -0.00962 2.10414 R24 2.88858 0.01756 0.00000 0.01464 0.01491 2.90349 R25 2.11313 -0.02285 0.00000 -0.01149 -0.01149 2.10164 R26 2.11370 -0.02322 0.00000 -0.01029 -0.01029 2.10341 R27 2.04994 0.02165 0.00000 0.01085 0.00932 2.05926 R28 2.57666 0.05794 0.00000 0.03169 0.03376 2.61042 R29 2.02727 0.01728 0.00000 0.00399 0.00539 2.03266 A1 2.03630 0.03329 0.00000 0.01209 0.01190 2.04820 A2 2.38242 -0.03321 0.00000 -0.01977 -0.01997 2.36246 A3 1.86446 -0.00009 0.00000 0.00765 0.00799 1.87246 A4 2.03638 0.03344 0.00000 0.01440 0.01397 2.05035 A5 2.38239 -0.03194 0.00000 -0.02294 -0.02334 2.35905 A6 1.86441 -0.00148 0.00000 0.00863 0.00908 1.87349 A7 1.90200 0.01748 0.00000 0.00600 0.00602 1.90802 A8 2.01810 0.00710 0.00000 -0.00118 -0.00291 2.01519 A9 2.06886 0.00224 0.00000 0.00377 0.00463 2.07349 A10 2.19611 -0.00939 0.00000 -0.00262 -0.00176 2.19435 A11 1.99618 -0.00398 0.00000 -0.01362 -0.01496 1.98123 A12 1.81015 -0.00173 0.00000 0.01161 0.01386 1.82401 A13 1.65392 0.01165 0.00000 0.06403 0.06454 1.71846 A14 1.91432 0.00154 0.00000 0.05090 0.05085 1.96516 A15 1.95716 0.00318 0.00000 0.00641 0.00635 1.96351 A16 1.91046 0.00211 0.00000 0.01880 0.01845 1.92891 A17 2.11445 -0.01082 0.00000 -0.07999 -0.08197 2.03249 A18 2.48552 0.00021 0.00000 -0.06678 -0.06838 2.41714 A19 1.98739 -0.00059 0.00000 -0.01691 -0.01741 1.96998 A20 1.80616 -0.00454 0.00000 0.00937 0.01154 1.81770 A21 1.61820 0.01251 0.00000 0.07883 0.08004 1.69824 A22 1.86828 0.00448 0.00000 0.05264 0.05161 1.91988 A23 1.98040 0.00271 0.00000 0.01075 0.00932 1.98972 A24 1.99055 -0.00320 0.00000 -0.01762 -0.01833 1.97222 A25 2.04049 -0.00532 0.00000 -0.04964 -0.05136 1.98913 A26 2.46274 0.00209 0.00000 -0.03798 -0.03946 2.42328 A27 2.00523 0.00971 0.00000 0.00383 0.00383 2.00906 A28 2.20258 -0.01121 0.00000 -0.00626 -0.00626 2.19632 A29 2.07525 0.00145 0.00000 0.00240 0.00239 2.07764 A30 1.89883 0.00015 0.00000 0.00085 0.00136 1.90019 A31 1.88540 -0.00288 0.00000 0.00927 0.01007 1.89547 A32 1.94996 0.00218 0.00000 -0.01034 -0.01255 1.93741 A33 1.88853 -0.00050 0.00000 -0.00145 -0.00184 1.88669 A34 1.92283 0.00809 0.00000 0.00636 0.00679 1.92962 A35 1.91686 -0.00727 0.00000 -0.00439 -0.00345 1.91341 A36 1.92891 0.00203 0.00000 -0.00256 -0.00305 1.92586 A37 1.90463 0.00208 0.00000 0.00160 0.00195 1.90658 A38 1.89212 -0.00424 0.00000 0.00031 0.00024 1.89237 A39 1.92937 0.00644 0.00000 0.00481 0.00448 1.93386 A40 1.92293 -0.00639 0.00000 -0.00396 -0.00335 1.91957 A41 1.88490 -0.00011 0.00000 -0.00018 -0.00026 1.88464 A42 2.40435 0.01440 0.00000 0.01494 0.01306 2.41741 A43 1.40596 0.02245 0.00000 0.00928 0.00900 1.41496 A44 1.89682 -0.01076 0.00000 -0.00165 -0.00197 1.89485 A45 1.07056 -0.00188 0.00000 -0.01250 -0.01278 1.05778 A46 1.92401 -0.00300 0.00000 0.01374 0.01266 1.93667 A47 3.30278 0.01169 0.00000 0.00763 0.00703 3.30981 A48 3.11969 -0.02042 0.00000 -0.04166 -0.04172 3.07797 A49 1.36263 -0.00083 0.00000 -0.00497 -0.00421 1.35842 A50 2.13808 -0.01205 0.00000 0.00452 0.00482 2.14290 A51 2.32786 0.01888 0.00000 0.05389 0.05374 2.38161 A52 1.89706 -0.00516 0.00000 -0.02065 -0.02113 1.87593 A53 1.40463 0.02337 0.00000 0.00171 0.00114 1.40577 A54 2.01024 -0.01345 0.00000 -0.00989 -0.01225 1.99799 A55 0.98964 0.00137 0.00000 0.04990 0.04953 1.03917 A56 3.30169 0.01821 0.00000 -0.01894 -0.01999 3.28170 A57 3.10512 -0.01692 0.00000 -0.08781 -0.08635 3.01877 A58 1.46908 -0.00304 0.00000 -0.07236 -0.07158 1.39750 A59 2.22617 -0.01177 0.00000 -0.06962 -0.06993 2.15623 D1 -3.14033 -0.00433 0.00000 -0.00636 -0.00617 3.13668 D2 0.00264 0.00539 0.00000 0.00397 0.00376 0.00640 D3 0.41121 0.00960 0.00000 -0.08441 -0.08441 0.32681 D4 -0.02474 -0.01137 0.00000 -0.03156 -0.03152 -0.05626 D5 3.13876 0.00905 0.00000 0.01010 0.01020 -3.13423 D6 -2.73216 -0.00293 0.00000 -0.09777 -0.09691 -2.82908 D7 3.11507 -0.02389 0.00000 -0.04492 -0.04403 3.07105 D8 -0.00462 -0.00348 0.00000 -0.00326 -0.00231 -0.00693 D9 3.13845 0.00229 0.00000 0.02102 0.02181 -3.12292 D10 0.00010 -0.00514 0.00000 -0.00319 -0.00371 -0.00361 D11 -0.35392 -0.01002 0.00000 0.04706 0.04832 -0.30560 D12 -3.14044 -0.00691 0.00000 -0.03040 -0.02998 3.11277 D13 0.03762 0.01001 0.00000 0.05741 0.05637 0.09399 D14 2.78346 -0.00017 0.00000 0.07862 0.08056 2.86402 D15 -0.00306 0.00294 0.00000 0.00117 0.00227 -0.00080 D16 -3.10818 0.01986 0.00000 0.08897 0.08862 -3.01957 D17 -3.11872 -0.00559 0.00000 0.00459 0.00511 -3.11361 D18 1.02752 -0.00604 0.00000 -0.00354 -0.00358 1.02394 D19 -1.13119 0.00184 0.00000 0.05605 0.05647 -1.07472 D20 -1.80809 -0.00612 0.00000 0.02267 0.02199 -1.78610 D21 0.03827 -0.00217 0.00000 0.00684 0.00732 0.04559 D22 -2.09868 -0.00262 0.00000 -0.00129 -0.00137 -2.10005 D23 2.02580 0.00527 0.00000 0.05831 0.05868 2.08448 D24 1.34890 -0.00269 0.00000 0.02493 0.02420 1.37310 D25 -0.00156 0.00131 0.00000 0.00121 0.00128 -0.00028 D26 -3.12598 0.00450 0.00000 0.00341 0.00327 -3.12270 D27 3.12336 -0.00227 0.00000 -0.00116 -0.00105 3.12231 D28 -0.00107 0.00092 0.00000 0.00103 0.00095 -0.00012 D29 -0.96917 0.00920 0.00000 0.00711 0.00649 -0.96268 D30 -3.09433 -0.00147 0.00000 0.00171 0.00158 -3.09274 D31 1.13995 -0.00011 0.00000 0.00087 0.00068 1.14063 D32 -3.13177 0.01337 0.00000 0.01248 0.01198 -3.11979 D33 1.02625 0.00270 0.00000 0.00709 0.00708 1.03333 D34 -1.02265 0.00406 0.00000 0.00624 0.00617 -1.01648 D35 0.85157 0.01803 0.00000 0.06179 0.05966 0.91124 D36 -1.27359 0.00736 0.00000 0.05639 0.05476 -1.21883 D37 2.96070 0.00872 0.00000 0.05555 0.05385 3.01454 D38 1.68883 0.00947 0.00000 0.01865 0.01942 1.70825 D39 -0.43633 -0.00120 0.00000 0.01325 0.01452 -0.42182 D40 -2.48523 0.00016 0.00000 0.01241 0.01361 -2.47163 D41 -2.50133 -0.01354 0.00000 0.06298 0.06193 -2.43940 D42 -2.00669 0.01330 0.00000 0.00631 0.00492 -2.00178 D43 1.05856 -0.01186 0.00000 -0.03012 -0.03191 1.02665 D44 -0.44279 -0.01214 0.00000 0.08176 0.08213 -0.36066 D45 0.05185 0.01470 0.00000 0.02510 0.02512 0.07697 D46 3.11710 -0.01046 0.00000 -0.01134 -0.01171 3.10539 D47 1.87653 -0.01603 0.00000 0.03001 0.03151 1.90804 D48 2.37117 0.01082 0.00000 -0.02666 -0.02550 2.34567 D49 -0.84677 -0.01435 0.00000 -0.06309 -0.06233 -0.90910 D50 1.28493 0.01965 0.00000 0.05380 0.05464 1.33958 D51 -1.35630 0.01990 0.00000 0.05019 0.04984 -1.30646 D52 3.11447 0.00460 0.00000 -0.01326 -0.01377 3.10070 D53 -0.04295 0.00151 0.00000 -0.01537 -0.01572 -0.05867 D54 -1.01082 0.00447 0.00000 -0.00332 -0.00455 -1.01536 D55 2.11495 0.00138 0.00000 -0.00543 -0.00649 2.10846 D56 1.05762 0.00181 0.00000 -0.02990 -0.03018 1.02743 D57 -2.09981 -0.00128 0.00000 -0.03202 -0.03213 -2.13193 D58 1.70482 0.00775 0.00000 0.01263 0.01373 1.71855 D59 -1.45260 0.00466 0.00000 0.01052 0.01178 -1.44082 D60 3.10040 0.00222 0.00000 -0.00028 -0.00059 3.09981 D61 -1.13647 0.00011 0.00000 0.00357 0.00355 -1.13292 D62 0.97374 -0.00947 0.00000 -0.00215 -0.00191 0.97183 D63 -1.02030 -0.00005 0.00000 -0.00851 -0.00873 -1.02903 D64 1.02601 -0.00215 0.00000 -0.00466 -0.00458 1.02143 D65 3.13622 -0.01173 0.00000 -0.01039 -0.01004 3.12617 D66 1.35231 -0.00810 0.00000 -0.08116 -0.08166 1.27065 D67 -2.88457 -0.01021 0.00000 -0.07731 -0.07751 -2.96208 D68 -0.77436 -0.01979 0.00000 -0.08303 -0.08298 -0.85733 D69 0.63926 -0.00264 0.00000 -0.07990 -0.07926 0.56000 D70 2.68557 -0.00475 0.00000 -0.07605 -0.07512 2.61045 D71 -1.48741 -0.01433 0.00000 -0.08177 -0.08058 -1.56799 D72 2.45672 0.01603 0.00000 -0.03188 -0.03304 2.42368 D73 -1.05731 0.01454 0.00000 0.04882 0.04897 -1.00835 D74 1.98964 -0.00996 0.00000 -0.02814 -0.02736 1.96227 D75 0.40254 0.01100 0.00000 -0.04936 -0.05039 0.35215 D76 -3.11150 0.00951 0.00000 0.03134 0.03162 -3.07988 D77 -0.06455 -0.01499 0.00000 -0.04562 -0.04471 -0.10926 D78 -1.96573 0.01659 0.00000 0.01170 0.00975 -1.95598 D79 0.80342 0.01510 0.00000 0.09239 0.09176 0.89518 D80 -2.43281 -0.00940 0.00000 0.01543 0.01543 -2.41739 D81 -1.26783 -0.01668 0.00000 -0.07974 -0.08205 -1.34989 D82 1.17939 -0.01373 0.00000 -0.00940 -0.01155 1.16784 D83 0.00085 -0.00129 0.00000 -0.00518 -0.00556 -0.00471 D84 2.11136 0.00691 0.00000 -0.00168 -0.00217 2.10919 D85 -2.08983 0.00678 0.00000 -0.00140 -0.00180 -2.09163 D86 -2.11193 -0.00850 0.00000 -0.00372 -0.00351 -2.11543 D87 -0.00142 -0.00029 0.00000 -0.00022 -0.00011 -0.00153 D88 2.08058 -0.00042 0.00000 0.00007 0.00026 2.08083 D89 2.09267 -0.00835 0.00000 -0.00314 -0.00328 2.08939 D90 -2.08001 -0.00014 0.00000 0.00036 0.00012 -2.07989 D91 0.00199 -0.00027 0.00000 0.00065 0.00049 0.00247 D92 2.81216 -0.01032 0.00000 0.04207 0.04125 2.85341 D93 2.76862 -0.02182 0.00000 0.02074 0.01979 2.78841 D94 0.00469 0.00034 0.00000 0.00123 -0.00002 0.00467 D95 -2.85391 -0.00425 0.00000 -0.07568 -0.07467 -2.92858 D96 2.85388 0.00507 0.00000 0.06939 0.06769 2.92157 D97 -0.00472 0.00048 0.00000 -0.00751 -0.00696 -0.01168 D98 -2.80665 0.00669 0.00000 -0.04635 -0.04469 -2.85134 D99 -2.79663 0.00729 0.00000 -0.04352 -0.04234 -2.83897 D100 2.81573 -0.00549 0.00000 0.05510 0.05222 2.86795 D101 2.80727 -0.00593 0.00000 0.05094 0.04835 2.85562 D102 0.00162 -0.00074 0.00000 0.01179 0.01257 0.01418 D103 -0.01695 -0.00817 0.00000 -0.00217 -0.00170 -0.01866 D104 0.02297 0.00656 0.00000 0.02913 0.03048 0.05345 D105 0.00440 -0.00087 0.00000 0.01517 0.01621 0.02061 D106 -2.80332 0.01048 0.00000 -0.02062 -0.02210 -2.82542 D107 -2.75037 0.02197 0.00000 0.01518 0.01220 -2.73817 Item Value Threshold Converged? Maximum Force 0.057941 0.000450 NO RMS Force 0.012595 0.000300 NO Maximum Displacement 0.126594 0.001800 NO RMS Displacement 0.034756 0.001200 NO Predicted change in Energy=-2.296848D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.106038 0.920902 -0.826658 2 8 0 0.199257 5.377215 -0.813964 3 6 0 0.729725 4.287779 -0.758988 4 6 0 0.678273 1.985986 -0.758180 5 8 0 -0.108904 3.153050 -0.830831 6 6 0 4.401212 3.696308 -1.268140 7 6 0 3.559944 4.356510 -0.193922 8 6 0 3.520534 1.723451 -0.203303 9 6 0 4.381174 2.356379 -1.273250 10 1 0 4.973706 4.326521 -1.947693 11 1 0 4.933804 1.712722 -1.956837 12 1 0 3.498035 0.619705 -0.266973 13 1 0 3.577572 5.466310 -0.236815 14 6 0 4.109629 2.269263 1.131414 15 1 0 3.500759 1.882804 1.978019 16 1 0 5.147193 1.881921 1.246401 17 6 0 4.128560 3.805595 1.137555 18 1 0 3.529028 4.204590 1.985033 19 1 0 5.173033 4.172691 1.252686 20 6 0 2.122890 3.798692 -0.643173 21 1 0 2.323376 4.868246 -0.700956 22 6 0 2.105119 2.417442 -0.637614 23 1 0 2.249913 1.357558 -0.750185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.457306 0.000000 3 C 3.424825 1.212967 0.000000 4 C 1.211011 3.425346 2.302368 0.000000 5 O 2.242477 2.245474 1.412823 1.409598 0.000000 6 C 5.132865 4.548423 3.753517 4.128623 4.563717 7 C 4.912558 3.566583 2.886895 3.773831 3.913364 8 C 3.562505 4.975317 3.830559 2.907793 3.950996 9 C 4.531758 5.179268 4.162673 3.756855 4.581618 10 H 6.045590 5.018432 4.407481 5.034261 5.334542 11 H 5.021117 6.095130 5.073464 4.429559 5.363893 12 H 3.451030 5.815070 4.621730 3.171603 4.443623 13 H 5.749800 3.428418 3.125993 4.559650 4.392509 14 C 4.656272 5.360491 4.367124 3.927469 4.735769 15 H 4.507283 5.559316 4.577526 3.932412 4.746877 16 H 5.534833 6.398770 5.415142 4.899022 5.792860 17 C 5.325436 4.660240 3.921920 4.336965 4.717675 18 H 5.514080 4.505198 3.920799 4.535881 4.719044 19 H 6.369634 5.519091 4.878838 5.387775 5.768845 20 C 3.518953 2.494247 1.481056 2.320785 2.330874 21 H 4.529229 2.187167 1.697066 3.319196 2.979052 22 C 2.504335 3.524722 2.324780 1.495520 2.341015 23 H 2.189228 4.512970 3.301097 1.692642 2.965521 6 7 8 9 10 6 C 0.000000 7 C 1.515765 0.000000 8 C 2.408659 2.633371 0.000000 9 C 1.340088 2.416587 1.511980 0.000000 10 H 1.089362 2.252851 3.454067 2.165047 0.000000 11 H 2.166234 3.461932 2.252183 1.089489 2.614119 12 H 3.359100 3.738032 1.105810 2.192844 4.329309 13 H 2.207923 1.110768 3.743443 3.375151 2.485038 14 C 2.807016 2.532838 1.557694 2.421515 3.802609 15 H 3.825855 3.292423 2.187224 3.401493 4.853096 16 H 3.189264 3.273756 2.184667 2.675917 4.025966 17 C 2.423562 1.549084 2.550082 2.824185 3.241048 18 H 3.406199 2.184463 3.308313 3.841672 4.191455 19 H 2.679032 2.174515 3.293847 3.210355 3.210268 20 C 2.364702 1.605651 2.540378 2.752655 3.179234 21 H 2.452048 1.431105 3.401557 3.297200 2.978602 22 C 2.702795 2.464420 1.635130 2.363934 3.686418 23 H 3.219645 3.319537 1.430887 2.411122 4.203309 11 12 13 14 15 11 H 0.000000 12 H 2.472198 0.000000 13 H 4.345948 4.847352 0.000000 14 C 3.244425 2.247349 3.517988 0.000000 15 H 4.191138 2.575930 4.213420 1.112121 0.000000 16 H 3.214793 2.569671 4.184672 1.113461 1.801669 17 C 3.821492 3.538384 2.224961 1.536461 2.190352 18 H 4.870435 4.233662 2.555562 2.193457 2.321969 19 H 4.050890 4.211733 2.537234 2.183706 2.926805 20 C 3.738746 3.484036 2.249928 3.071716 3.527010 21 H 4.283563 4.429252 1.464963 3.647327 4.180432 22 C 3.199756 2.304224 3.409451 2.677587 3.012505 23 H 2.964021 1.528310 4.348341 2.798243 3.046900 16 17 18 19 20 16 H 0.000000 17 C 2.179446 0.000000 18 H 2.925548 1.112139 0.000000 19 H 2.290925 1.113076 1.800028 0.000000 20 C 4.048569 2.682117 3.008229 3.610752 0.000000 21 H 4.547998 2.787121 3.018041 3.524353 1.089716 22 C 3.618080 3.028615 3.478461 4.008270 1.381375 23 H 3.557463 3.617425 4.150078 4.525604 2.446777 21 22 23 21 H 0.000000 22 C 2.461319 0.000000 23 H 3.511802 1.075635 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.172434 2.252317 -0.077754 2 8 0 -2.250023 -2.204290 -0.063198 3 6 0 -1.678339 -1.135949 -0.007396 4 6 0 -1.639943 1.166046 -0.022808 5 8 0 -2.469126 0.029867 -0.115091 6 6 0 1.824693 -0.676711 1.260183 7 6 0 1.202664 -1.315507 0.034392 8 6 0 1.263423 1.317160 0.030919 9 6 0 1.855559 0.663021 1.258747 10 1 0 2.217284 -1.321191 2.045822 11 1 0 2.276873 1.292247 2.042045 12 1 0 1.270523 2.421544 0.086615 13 1 0 1.168224 -2.424726 0.081872 14 6 0 2.097895 0.736876 -1.149479 15 1 0 1.695427 1.137518 -2.105679 16 1 0 3.150609 1.084178 -1.044730 17 6 0 2.058613 -0.799082 -1.148958 18 1 0 1.635253 -1.183669 -2.102747 19 1 0 3.089102 -1.205919 -1.041648 20 6 0 -0.274116 -0.700230 0.171025 21 1 0 -0.131478 -1.775899 0.271384 22 6 0 -0.237208 0.680605 0.159566 23 1 0 -0.078603 1.735402 0.298266 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3092600 0.7536536 0.5771912 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.0469649093 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.81D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\final project\Dielsalder_react_prod_ENDO_Qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999948 -0.002071 -0.008009 -0.005917 Ang= -1.17 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.228630286 A.U. after 15 cycles NFock= 15 Conv=0.68D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.027843353 -0.000778861 -0.003026468 2 8 0.028510347 -0.001253008 -0.003242458 3 6 -0.053723829 -0.021049767 0.057901593 4 6 -0.050761715 0.022724108 0.058651696 5 8 0.042118870 -0.000243237 -0.018378336 6 6 0.012265897 -0.014337365 -0.016834079 7 6 0.038192062 0.006068030 0.042594147 8 6 0.036071021 0.013435567 0.044520422 9 6 0.012289673 0.018013868 -0.014527238 10 1 -0.005710125 -0.012058337 0.006892725 11 1 -0.005115336 0.012578428 0.007017543 12 1 0.008572733 0.014439796 0.006686103 13 1 0.016734895 -0.015433847 0.005209433 14 6 -0.006599521 -0.030367309 0.022194892 15 1 0.011881068 0.007149822 -0.014215923 16 1 -0.019224738 0.003485738 -0.002221408 17 6 -0.008580222 0.024692878 0.020446756 18 1 0.011367660 -0.007831438 -0.014280859 19 1 -0.019214362 -0.003871850 -0.002662407 20 6 -0.047211073 0.069812570 0.006686881 21 1 0.015058739 0.020083658 -0.096059116 22 6 -0.058589675 -0.080757332 0.008828957 23 1 0.013824279 -0.024502112 -0.102182855 ------------------------------------------------------------------- Cartesian Forces: Max 0.102182855 RMS 0.031568697 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047742125 RMS 0.011184432 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 ITU= 0 0 LST/QST climbing along tangent vector Eigenvalues --- -0.05021 -0.02190 0.00117 0.00363 0.00364 Eigenvalues --- 0.00728 0.00873 0.01182 0.01363 0.01495 Eigenvalues --- 0.01703 0.01986 0.02271 0.02478 0.02670 Eigenvalues --- 0.02977 0.03147 0.03327 0.03650 0.03762 Eigenvalues --- 0.03989 0.04126 0.04220 0.04423 0.05070 Eigenvalues --- 0.06048 0.06335 0.07851 0.07983 0.08753 Eigenvalues --- 0.11966 0.12006 0.12212 0.12505 0.12634 Eigenvalues --- 0.14412 0.15713 0.17910 0.19235 0.21121 Eigenvalues --- 0.22060 0.23846 0.24886 0.25200 0.25824 Eigenvalues --- 0.26068 0.26437 0.27925 0.28547 0.29627 Eigenvalues --- 0.29954 0.30059 0.30711 0.31136 0.31356 Eigenvalues --- 0.33628 0.34676 0.35570 0.35648 0.46112 Eigenvalues --- 0.56510 0.85395 0.864731000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R18 A59 D16 R13 A57 1 0.24688 -0.22609 0.21755 -0.21602 -0.21374 D7 A50 A48 A55 A58 1 0.18117 0.18007 0.17873 0.17369 -0.17221 QST in optimization variable space. Eigenvectors 1 and 4 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.00184 -0.00184 0.04464 0.00363 2 R2 0.00124 -0.00124 -0.02405 -0.02190 3 R3 -0.00097 0.00097 0.00084 0.00117 4 R4 0.00027 -0.00027 0.00384 -0.05021 5 R5 0.00011 -0.00011 -0.00084 0.00364 6 R6 -0.00437 0.00437 0.00418 0.00728 7 R7 -0.00137 0.00137 -0.00338 0.00873 8 R8 -0.00137 0.00137 0.00662 0.01182 9 R9 0.00109 -0.00109 0.00466 0.01363 10 R10 0.00014 -0.00014 0.00119 0.01495 11 R11 0.00170 -0.00170 0.00347 0.01703 12 R12 -0.12631 0.12631 -0.00290 0.01986 13 R13 -0.19965 0.19965 0.01449 0.02271 14 R14 0.00125 -0.00125 -0.00169 0.02478 15 R15 0.00277 -0.00277 0.00090 0.02670 16 R16 -0.00237 0.00237 0.00244 0.02977 17 R17 -0.17038 0.17038 0.00221 0.03147 18 R18 -0.17409 0.17409 -0.00500 0.03327 19 R19 0.00104 -0.00104 -0.00406 0.03650 20 R20 -0.19611 0.19611 -0.00724 0.03762 21 R21 -0.13330 0.13330 -0.00010 0.03989 22 R22 0.00199 -0.00199 -0.01035 0.04126 23 R23 0.00166 -0.00166 -0.00197 0.04220 24 R24 -0.00254 0.00254 0.00445 0.04423 25 R25 0.00198 -0.00198 0.00924 0.05070 26 R26 0.00177 -0.00177 0.02423 0.06048 27 R27 -0.01110 0.01110 -0.00612 0.06335 28 R28 0.00256 -0.00256 0.00185 0.07851 29 R29 -0.00236 0.00236 0.00053 0.07983 30 A1 -0.00368 0.00368 -0.00086 0.08753 31 A2 0.00180 -0.00180 -0.00661 0.11966 32 A3 0.00191 -0.00191 -0.00339 0.12006 33 A4 -0.00408 0.00408 -0.00157 0.12212 34 A5 0.00233 -0.00233 0.00203 0.12505 35 A6 0.00186 -0.00186 0.00053 0.12634 36 A7 -0.00190 0.00190 0.00109 0.14412 37 A8 -0.00365 0.00365 0.00001 0.15713 38 A9 0.00127 -0.00127 0.00152 0.17910 39 A10 0.00238 -0.00238 -0.00567 0.19235 40 A11 -0.00310 0.00310 -0.03660 0.21121 41 A12 0.00460 -0.00460 -0.00266 0.22060 42 A13 0.09080 -0.09080 -0.01028 0.23846 43 A14 0.13581 -0.13581 0.00248 0.24886 44 A15 0.00021 -0.00021 -0.00516 0.25200 45 A16 0.04078 -0.04078 0.00078 0.25824 46 A17 -0.12496 0.12496 0.00319 0.26068 47 A18 -0.14638 0.14638 0.00818 0.26437 48 A19 -0.00051 0.00051 0.00855 0.27925 49 A20 0.00548 -0.00548 0.01829 0.28547 50 A21 0.10669 -0.10669 -0.00068 0.29627 51 A22 0.15654 -0.15654 -0.00939 0.29954 52 A23 -0.00614 0.00614 -0.01195 0.30059 53 A24 0.00714 -0.00714 0.00026 0.30711 54 A25 -0.09505 0.09505 -0.01164 0.31136 55 A26 -0.13653 0.13653 0.00992 0.31356 56 A27 -0.00133 0.00133 0.00934 0.33628 57 A28 0.00140 -0.00140 0.00076 0.34676 58 A29 -0.00007 0.00007 -0.00876 0.35570 59 A30 0.00121 -0.00121 -0.00076 0.35648 60 A31 0.00035 -0.00035 -0.02828 0.46112 61 A32 -0.00377 0.00377 0.01394 0.56510 62 A33 -0.00070 0.00070 -0.00086 0.85395 63 A34 0.00085 -0.00085 -0.00573 0.86473 64 A35 0.00212 -0.00212 0.000001000.00000 65 A36 -0.00043 0.00043 0.000001000.00000 66 A37 0.00029 -0.00029 0.000001000.00000 67 A38 -0.00010 0.00010 0.000001000.00000 68 A39 -0.00050 0.00050 0.000001000.00000 69 A40 0.00087 -0.00087 0.000001000.00000 70 A41 -0.00012 0.00012 0.000001000.00000 71 A42 0.00611 -0.00611 0.000001000.00000 72 A43 -0.00065 0.00065 0.000001000.00000 73 A44 -0.00243 0.00243 0.000001000.00000 74 A45 -0.05107 0.05107 0.000001000.00000 75 A46 0.03779 -0.03779 0.000001000.00000 76 A47 -0.00308 0.00308 0.000001000.00000 77 A48 0.00869 -0.00869 0.000001000.00000 78 A49 0.01590 -0.01590 0.000001000.00000 79 A50 0.06773 -0.06773 0.000001000.00000 80 A51 0.03624 -0.03624 0.000001000.00000 81 A52 0.00058 -0.00058 0.000001000.00000 82 A53 -0.00319 0.00319 0.000001000.00000 83 A54 -0.00288 0.00288 0.000001000.00000 84 A55 -0.02193 0.02193 0.000001000.00000 85 A56 -0.00261 0.00261 0.000001000.00000 86 A57 0.02292 -0.02292 0.000001000.00000 87 A58 -0.02088 0.02088 0.000001000.00000 88 A59 0.03703 -0.03703 0.000001000.00000 89 D1 0.00106 -0.00106 0.000001000.00000 90 D2 -0.00124 0.00124 0.000001000.00000 91 D3 -0.19616 0.19616 0.000001000.00000 92 D4 0.00768 -0.00768 0.000001000.00000 93 D5 -0.00102 0.00102 0.000001000.00000 94 D6 -0.19331 0.19331 0.000001000.00000 95 D7 0.01052 -0.01052 0.000001000.00000 96 D8 0.00183 -0.00183 0.000001000.00000 97 D9 -0.00362 0.00362 0.000001000.00000 98 D10 0.00025 -0.00025 0.000001000.00000 99 D11 0.16993 -0.16993 0.000001000.00000 100 D12 0.00566 -0.00566 0.000001000.00000 101 D13 -0.01727 0.01727 0.000001000.00000 102 D14 0.16518 -0.16518 0.000001000.00000 103 D15 0.00091 -0.00091 0.000001000.00000 104 D16 -0.02202 0.02202 0.000001000.00000 105 D17 0.00078 -0.00078 0.000001000.00000 106 D18 -0.00081 0.00081 0.000001000.00000 107 D19 0.09787 -0.09787 0.000001000.00000 108 D20 0.05115 -0.05115 0.000001000.00000 109 D21 0.00074 -0.00074 0.000001000.00000 110 D22 -0.00085 0.00085 0.000001000.00000 111 D23 0.09782 -0.09782 0.000001000.00000 112 D24 0.05111 -0.05111 0.000001000.00000 113 D25 0.00017 -0.00017 0.000001000.00000 114 D26 0.00011 -0.00011 0.000001000.00000 115 D27 0.00020 -0.00020 0.000001000.00000 116 D28 0.00014 -0.00014 0.000001000.00000 117 D29 -0.00173 0.00173 0.000001000.00000 118 D30 -0.00103 0.00103 0.000001000.00000 119 D31 -0.00099 0.00099 0.000001000.00000 120 D32 -0.00112 0.00112 0.000001000.00000 121 D33 -0.00041 0.00041 0.000001000.00000 122 D34 -0.00037 0.00037 0.000001000.00000 123 D35 0.05628 -0.05628 0.000001000.00000 124 D36 0.05699 -0.05699 0.000001000.00000 125 D37 0.05702 -0.05702 0.000001000.00000 126 D38 0.03439 -0.03439 0.000001000.00000 127 D39 0.03509 -0.03509 0.000001000.00000 128 D40 0.03513 -0.03513 0.000001000.00000 129 D41 0.13194 -0.13194 0.000001000.00000 130 D42 -0.09132 0.09132 0.000001000.00000 131 D43 -0.06135 0.06135 0.000001000.00000 132 D44 0.19027 -0.19027 0.000001000.00000 133 D45 -0.03298 0.03298 0.000001000.00000 134 D46 -0.00301 0.00301 0.000001000.00000 135 D47 0.11668 -0.11668 0.000001000.00000 136 D48 -0.10657 0.10657 0.000001000.00000 137 D49 -0.07660 0.07660 0.000001000.00000 138 D50 0.00435 -0.00435 0.000001000.00000 139 D51 -0.00411 0.00411 0.000001000.00000 140 D52 0.00232 -0.00232 0.000001000.00000 141 D53 0.00240 -0.00240 0.000001000.00000 142 D54 -0.00184 0.00184 0.000001000.00000 143 D55 -0.00176 0.00176 0.000001000.00000 144 D56 -0.06456 0.06456 0.000001000.00000 145 D57 -0.06448 0.06448 0.000001000.00000 146 D58 -0.01088 0.01088 0.000001000.00000 147 D59 -0.01080 0.01080 0.000001000.00000 148 D60 -0.00027 0.00027 0.000001000.00000 149 D61 -0.00023 0.00023 0.000001000.00000 150 D62 0.00029 -0.00029 0.000001000.00000 151 D63 -0.00072 0.00072 0.000001000.00000 152 D64 -0.00069 0.00069 0.000001000.00000 153 D65 -0.00017 0.00017 0.000001000.00000 154 D66 -0.09074 0.09074 0.000001000.00000 155 D67 -0.09070 0.09070 0.000001000.00000 156 D68 -0.09019 0.09019 0.000001000.00000 157 D69 -0.13230 0.13230 0.000001000.00000 158 D70 -0.13226 0.13226 0.000001000.00000 159 D71 -0.13174 0.13174 0.000001000.00000 160 D72 -0.11150 0.11150 0.000001000.00000 161 D73 0.06179 -0.06179 0.000001000.00000 162 D74 0.10274 -0.10274 0.000001000.00000 163 D75 -0.17273 0.17273 0.000001000.00000 164 D76 0.00056 -0.00056 0.000001000.00000 165 D77 0.04152 -0.04152 0.000001000.00000 166 D78 -0.07788 0.07788 0.000001000.00000 167 D79 0.09541 -0.09541 0.000001000.00000 168 D80 0.13636 -0.13636 0.000001000.00000 169 D81 -0.00401 0.00401 0.000001000.00000 170 D82 0.09435 -0.09435 0.000001000.00000 171 D83 0.00022 -0.00022 0.000001000.00000 172 D84 -0.00003 0.00003 0.000001000.00000 173 D85 0.00006 -0.00006 0.000001000.00000 174 D86 0.00064 -0.00064 0.000001000.00000 175 D87 0.00039 -0.00039 0.000001000.00000 176 D88 0.00048 -0.00048 0.000001000.00000 177 D89 -0.00036 0.00036 0.000001000.00000 178 D90 -0.00060 0.00060 0.000001000.00000 179 D91 -0.00051 0.00051 0.000001000.00000 180 D92 0.14347 -0.14347 0.000001000.00000 181 D93 0.16632 -0.16632 0.000001000.00000 182 D94 -0.00166 0.00166 0.000001000.00000 183 D95 -0.13225 0.13225 0.000001000.00000 184 D96 0.13145 -0.13145 0.000001000.00000 185 D97 0.00085 -0.00085 0.000001000.00000 186 D98 -0.14743 0.14743 0.000001000.00000 187 D99 -0.16152 0.16152 0.000001000.00000 188 D100 0.14321 -0.14321 0.000001000.00000 189 D101 0.15603 -0.15603 0.000001000.00000 190 D102 -0.00082 0.00082 0.000001000.00000 191 D103 -0.00618 0.00618 0.000001000.00000 192 D104 0.00293 -0.00293 0.000001000.00000 193 D105 -0.00243 0.00243 0.000001000.00000 194 D106 -0.15327 0.15327 0.000001000.00000 195 D107 -0.17843 0.17843 0.000001000.00000 RFO step: Lambda0=4.649647566D-02 Lambda=-4.61860740D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.363 Iteration 1 RMS(Cart)= 0.03385235 RMS(Int)= 0.00203212 Iteration 2 RMS(Cart)= 0.00175009 RMS(Int)= 0.00103859 Iteration 3 RMS(Cart)= 0.00000563 RMS(Int)= 0.00103858 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00103858 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28848 -0.01230 0.00000 -0.00884 -0.00884 2.27964 R2 2.29218 -0.01345 0.00000 -0.00433 -0.00433 2.28785 R3 2.66985 -0.00745 0.00000 -0.01051 -0.01089 2.65896 R4 2.79879 -0.00869 0.00000 -0.00429 -0.00428 2.79451 R5 2.66375 -0.00697 0.00000 -0.01712 -0.01736 2.64639 R6 2.82612 -0.01001 0.00000 0.03143 0.03165 2.85777 R7 2.86438 0.00950 0.00000 -0.01725 -0.01927 2.84511 R8 2.53240 -0.02573 0.00000 -0.01790 -0.01993 2.51247 R9 2.05860 -0.01428 0.00000 -0.00556 -0.00556 2.05304 R10 2.09905 -0.01583 0.00000 -0.01090 -0.01146 2.08759 R11 2.92734 -0.00117 0.00000 0.00630 0.00741 2.93476 R12 3.03424 0.02526 0.00000 -0.03820 -0.03687 2.99737 R13 2.70440 0.01934 0.00000 -0.06556 -0.06522 2.63917 R14 2.85723 0.01291 0.00000 -0.00934 -0.00906 2.84817 R15 2.08968 -0.01394 0.00000 -0.01055 -0.01042 2.07926 R16 2.94362 -0.00151 0.00000 0.00062 -0.00024 2.94338 R17 3.08995 0.02152 0.00000 -0.10196 -0.10245 2.98750 R18 2.70398 0.02352 0.00000 0.02494 0.02454 2.72852 R19 2.05884 -0.01443 0.00000 -0.00526 -0.00526 2.05357 R20 2.88809 0.00438 0.00000 -0.05690 -0.05664 2.83145 R21 2.76838 0.00759 0.00000 -0.04298 -0.04223 2.72614 R22 2.10160 -0.01981 0.00000 -0.01039 -0.01039 2.09121 R23 2.10414 -0.01936 0.00000 -0.00821 -0.00821 2.09592 R24 2.90349 0.01729 0.00000 0.01558 0.01595 2.91944 R25 2.10164 -0.01982 0.00000 -0.01025 -0.01025 2.09139 R26 2.10341 -0.01958 0.00000 -0.00886 -0.00886 2.09455 R27 2.05926 0.02127 0.00000 0.00987 0.00854 2.06781 R28 2.61042 0.04774 0.00000 0.03109 0.03308 2.64350 R29 2.03266 0.01887 0.00000 0.00830 0.00954 2.04219 A1 2.04820 0.03016 0.00000 0.00986 0.00973 2.05792 A2 2.36246 -0.02658 0.00000 -0.01503 -0.01518 2.34728 A3 1.87246 -0.00369 0.00000 0.00509 0.00537 1.87782 A4 2.05035 0.03033 0.00000 0.01196 0.01148 2.06182 A5 2.35905 -0.02594 0.00000 -0.01947 -0.01989 2.33915 A6 1.87349 -0.00461 0.00000 0.00679 0.00719 1.88068 A7 1.90802 0.01799 0.00000 0.00709 0.00714 1.91516 A8 2.01519 0.00576 0.00000 -0.00515 -0.00703 2.00816 A9 2.07349 0.00191 0.00000 0.00496 0.00589 2.07939 A10 2.19435 -0.00773 0.00000 0.00013 0.00106 2.19541 A11 1.98123 -0.00399 0.00000 -0.01443 -0.01570 1.96552 A12 1.82401 0.00043 0.00000 0.01642 0.01847 1.84249 A13 1.71846 0.00758 0.00000 0.06317 0.06368 1.78214 A14 1.96516 -0.00255 0.00000 0.05076 0.05090 2.01607 A15 1.96351 0.00263 0.00000 0.00439 0.00430 1.96781 A16 1.92891 0.00134 0.00000 0.01885 0.01843 1.94734 A17 2.03249 -0.00789 0.00000 -0.08286 -0.08465 1.94784 A18 2.41714 0.00218 0.00000 -0.07056 -0.07210 2.34505 A19 1.96998 -0.00142 0.00000 -0.01798 -0.01849 1.95148 A20 1.81770 -0.00167 0.00000 0.01494 0.01700 1.83470 A21 1.69824 0.00842 0.00000 0.08020 0.08128 1.77952 A22 1.91988 -0.00127 0.00000 0.04771 0.04643 1.96631 A23 1.98972 0.00214 0.00000 0.00722 0.00584 1.99556 A24 1.97222 -0.00296 0.00000 -0.01993 -0.02076 1.95146 A25 1.98913 -0.00361 0.00000 -0.05159 -0.05328 1.93586 A26 2.42328 0.00462 0.00000 -0.03909 -0.04049 2.38278 A27 2.00906 0.00853 0.00000 0.00357 0.00383 2.01289 A28 2.19632 -0.00953 0.00000 -0.00545 -0.00558 2.19075 A29 2.07764 0.00094 0.00000 0.00182 0.00168 2.07932 A30 1.90019 0.00002 0.00000 0.00042 0.00095 1.90114 A31 1.89547 -0.00117 0.00000 0.01302 0.01385 1.90932 A32 1.93741 0.00047 0.00000 -0.01562 -0.01799 1.91941 A33 1.88669 -0.00050 0.00000 -0.00125 -0.00169 1.88500 A34 1.92962 0.00729 0.00000 0.00504 0.00543 1.93505 A35 1.91341 -0.00624 0.00000 -0.00106 0.00001 1.91342 A36 1.92586 0.00115 0.00000 -0.00309 -0.00334 1.92252 A37 1.90658 0.00142 0.00000 0.00032 0.00060 1.90718 A38 1.89237 -0.00278 0.00000 0.00134 0.00122 1.89358 A39 1.93386 0.00579 0.00000 0.00259 0.00209 1.93595 A40 1.91957 -0.00567 0.00000 -0.00148 -0.00083 1.91875 A41 1.88464 -0.00009 0.00000 0.00038 0.00033 1.88497 A42 2.41741 0.01077 0.00000 0.00816 0.00581 2.42322 A43 1.41496 0.01788 0.00000 0.00861 0.00834 1.42330 A44 1.89485 -0.00614 0.00000 0.00340 0.00311 1.89796 A45 1.05778 -0.00201 0.00000 -0.01941 -0.01963 1.03815 A46 1.93667 -0.00464 0.00000 0.01072 0.00964 1.94631 A47 3.30981 0.01174 0.00000 0.01201 0.01145 3.32126 A48 3.07797 -0.01721 0.00000 -0.03706 -0.03747 3.04051 A49 1.35842 0.00019 0.00000 0.00335 0.00410 1.36252 A50 2.14290 -0.01084 0.00000 0.01371 0.01402 2.15692 A51 2.38161 0.01472 0.00000 0.05518 0.05483 2.43644 A52 1.87593 -0.00358 0.00000 -0.02238 -0.02284 1.85309 A53 1.40577 0.01865 0.00000 -0.00060 -0.00127 1.40450 A54 1.99799 -0.01128 0.00000 -0.01393 -0.01649 1.98150 A55 1.03917 0.00194 0.00000 0.05053 0.05013 1.08930 A56 3.28170 0.01507 0.00000 -0.02298 -0.02411 3.25759 A57 3.01877 -0.01768 0.00000 -0.08817 -0.08626 2.93251 A58 1.39750 -0.00340 0.00000 -0.07143 -0.07051 1.32699 A59 2.15623 -0.01340 0.00000 -0.07223 -0.07237 2.08386 D1 3.13668 -0.00362 0.00000 -0.00231 -0.00182 3.13486 D2 0.00640 0.00496 0.00000 0.00377 0.00337 0.00976 D3 0.32681 0.00916 0.00000 -0.09666 -0.09630 0.23050 D4 -0.05626 -0.01004 0.00000 -0.03065 -0.03084 -0.08710 D5 -3.13423 0.00717 0.00000 0.00641 0.00663 -3.12760 D6 -2.82908 -0.00107 0.00000 -0.10406 -0.10244 -2.93152 D7 3.07105 -0.02027 0.00000 -0.03804 -0.03698 3.03407 D8 -0.00693 -0.00306 0.00000 -0.00099 0.00049 -0.00644 D9 -3.12292 0.00371 0.00000 0.02235 0.02318 -3.09974 D10 -0.00361 -0.00479 0.00000 -0.00493 -0.00565 -0.00925 D11 -0.30560 -0.01020 0.00000 0.05709 0.05870 -0.24690 D12 3.11277 -0.00675 0.00000 -0.02931 -0.02881 3.08396 D13 0.09399 0.01093 0.00000 0.05886 0.05746 0.15145 D14 2.86402 -0.00068 0.00000 0.09069 0.09336 2.95738 D15 -0.00080 0.00277 0.00000 0.00429 0.00585 0.00505 D16 -3.01957 0.02045 0.00000 0.09246 0.09211 -2.92745 D17 -3.11361 -0.00438 0.00000 0.00451 0.00479 -3.10882 D18 1.02394 -0.00558 0.00000 -0.00368 -0.00378 1.02015 D19 -1.07472 -0.00011 0.00000 0.05629 0.05658 -1.01814 D20 -1.78610 -0.00630 0.00000 0.02201 0.02104 -1.76506 D21 0.04559 -0.00083 0.00000 0.00875 0.00911 0.05470 D22 -2.10005 -0.00203 0.00000 0.00056 0.00053 -2.09952 D23 2.08448 0.00344 0.00000 0.06054 0.06090 2.14538 D24 1.37310 -0.00275 0.00000 0.02625 0.02536 1.39845 D25 -0.00028 0.00083 0.00000 0.00082 0.00088 0.00060 D26 -3.12270 0.00431 0.00000 0.00480 0.00468 -3.11803 D27 3.12231 -0.00288 0.00000 -0.00371 -0.00372 3.11858 D28 -0.00012 0.00060 0.00000 0.00027 0.00008 -0.00004 D29 -0.96268 0.00867 0.00000 0.00564 0.00488 -0.95780 D30 -3.09274 -0.00022 0.00000 0.00420 0.00403 -3.08871 D31 1.14063 0.00067 0.00000 0.00280 0.00261 1.14324 D32 -3.11979 0.01175 0.00000 0.00984 0.00923 -3.11056 D33 1.03333 0.00286 0.00000 0.00840 0.00838 1.04171 D34 -1.01648 0.00375 0.00000 0.00700 0.00695 -1.00953 D35 0.91124 0.01462 0.00000 0.05570 0.05349 0.96473 D36 -1.21883 0.00573 0.00000 0.05425 0.05264 -1.16619 D37 3.01454 0.00663 0.00000 0.05286 0.05122 3.06576 D38 1.70825 0.00794 0.00000 0.01899 0.01949 1.72775 D39 -0.42182 -0.00095 0.00000 0.01754 0.01865 -0.40317 D40 -2.47163 -0.00006 0.00000 0.01615 0.01722 -2.45440 D41 -2.43940 -0.01065 0.00000 0.07209 0.07051 -2.36889 D42 -2.00178 0.01349 0.00000 0.00119 -0.00037 -2.00215 D43 1.02665 -0.00853 0.00000 -0.03172 -0.03349 0.99316 D44 -0.36066 -0.01078 0.00000 0.09517 0.09516 -0.26550 D45 0.07697 0.01335 0.00000 0.02427 0.02427 0.10124 D46 3.10539 -0.00866 0.00000 -0.00864 -0.00885 3.09655 D47 1.90804 -0.01286 0.00000 0.04459 0.04550 1.95354 D48 2.34567 0.01127 0.00000 -0.02631 -0.02539 2.32027 D49 -0.90910 -0.01074 0.00000 -0.05921 -0.05851 -0.96761 D50 1.33958 0.01704 0.00000 0.05214 0.05294 1.39252 D51 -1.30646 0.01718 0.00000 0.04708 0.04678 -1.25969 D52 3.10070 0.00335 0.00000 -0.01420 -0.01478 3.08592 D53 -0.05867 0.00000 0.00000 -0.01798 -0.01841 -0.07708 D54 -1.01536 0.00402 0.00000 -0.00572 -0.00711 -1.02247 D55 2.10846 0.00066 0.00000 -0.00950 -0.01074 2.09772 D56 1.02743 0.00265 0.00000 -0.02875 -0.02880 0.99864 D57 -2.13193 -0.00071 0.00000 -0.03252 -0.03243 -2.16436 D58 1.71855 0.00806 0.00000 0.01603 0.01713 1.73568 D59 -1.44082 0.00470 0.00000 0.01225 0.01350 -1.42732 D60 3.09981 0.00063 0.00000 -0.00515 -0.00553 3.09428 D61 -1.13292 -0.00061 0.00000 0.00088 0.00084 -1.13208 D62 0.97183 -0.00879 0.00000 -0.00169 -0.00148 0.97034 D63 -1.02903 -0.00103 0.00000 -0.01280 -0.01313 -1.04216 D64 1.02143 -0.00227 0.00000 -0.00676 -0.00676 1.01467 D65 3.12617 -0.01046 0.00000 -0.00933 -0.00908 3.11709 D66 1.27065 -0.00688 0.00000 -0.08636 -0.08671 1.18394 D67 -2.96208 -0.00812 0.00000 -0.08033 -0.08034 -3.04242 D68 -0.85733 -0.01630 0.00000 -0.08290 -0.08266 -0.93999 D69 0.56000 -0.00184 0.00000 -0.08238 -0.08170 0.47830 D70 2.61045 -0.00308 0.00000 -0.07635 -0.07533 2.53513 D71 -1.56799 -0.01126 0.00000 -0.07892 -0.07764 -1.64563 D72 2.42368 0.01307 0.00000 -0.04227 -0.04393 2.37975 D73 -1.00835 0.01064 0.00000 0.04842 0.04813 -0.96022 D74 1.96227 -0.01278 0.00000 -0.02953 -0.02881 1.93346 D75 0.35215 0.01116 0.00000 -0.05848 -0.05969 0.29245 D76 -3.07988 0.00873 0.00000 0.03221 0.03236 -3.04752 D77 -0.10926 -0.01469 0.00000 -0.04574 -0.04458 -0.15384 D78 -1.95598 0.01448 0.00000 0.00099 -0.00152 -1.95750 D79 0.89518 0.01204 0.00000 0.09168 0.09054 0.98571 D80 -2.41739 -0.01137 0.00000 0.01373 0.01360 -2.40379 D81 -1.34989 -0.01663 0.00000 -0.08584 -0.08804 -1.43792 D82 1.16784 -0.01401 0.00000 -0.01469 -0.01677 1.15107 D83 -0.00471 -0.00133 0.00000 -0.00566 -0.00599 -0.01070 D84 2.10919 0.00506 0.00000 -0.00560 -0.00609 2.10310 D85 -2.09163 0.00498 0.00000 -0.00445 -0.00489 -2.09651 D86 -2.11543 -0.00657 0.00000 0.00085 0.00114 -2.11429 D87 -0.00153 -0.00019 0.00000 0.00091 0.00104 -0.00049 D88 2.08083 -0.00027 0.00000 0.00207 0.00225 2.08308 D89 2.08939 -0.00654 0.00000 -0.00005 -0.00014 2.08925 D90 -2.07989 -0.00015 0.00000 0.00001 -0.00024 -2.08013 D91 0.00247 -0.00023 0.00000 0.00117 0.00096 0.00344 D92 2.85341 -0.01085 0.00000 0.04806 0.04728 2.90068 D93 2.78841 -0.02096 0.00000 0.02679 0.02577 2.81418 D94 0.00467 0.00020 0.00000 -0.00203 -0.00382 0.00085 D95 -2.92858 -0.00159 0.00000 -0.07994 -0.07876 -3.00735 D96 2.92157 0.00202 0.00000 0.07036 0.06830 2.98987 D97 -0.01168 0.00022 0.00000 -0.00755 -0.00664 -0.01832 D98 -2.85134 0.00880 0.00000 -0.04899 -0.04756 -2.89890 D99 -2.83897 0.00944 0.00000 -0.04649 -0.04566 -2.88463 D100 2.86795 -0.00779 0.00000 0.05545 0.05249 2.92044 D101 2.85562 -0.00831 0.00000 0.05062 0.04791 2.90353 D102 0.01418 0.00025 0.00000 0.01552 0.01651 0.03069 D103 -0.01866 -0.00602 0.00000 0.00222 0.00277 -0.01589 D104 0.05345 0.00668 0.00000 0.03302 0.03452 0.08797 D105 0.02061 0.00042 0.00000 0.01972 0.02078 0.04139 D106 -2.82542 0.01093 0.00000 -0.02734 -0.02855 -2.85397 D107 -2.73817 0.02125 0.00000 0.00696 0.00440 -2.73377 Item Value Threshold Converged? Maximum Force 0.047742 0.000450 NO RMS Force 0.011184 0.000300 NO Maximum Displacement 0.126562 0.001800 NO RMS Displacement 0.034763 0.001200 NO Predicted change in Energy=-1.358570D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.099485 0.921317 -0.787259 2 8 0 0.235149 5.371368 -0.787326 3 6 0 0.745703 4.275883 -0.716711 4 6 0 0.668448 1.981302 -0.698068 5 8 0 -0.096474 3.150926 -0.787616 6 6 0 4.433913 3.703213 -1.288812 7 6 0 3.574168 4.356041 -0.239338 8 6 0 3.525849 1.744436 -0.243553 9 6 0 4.409125 2.373901 -1.290077 10 1 0 5.024827 4.328258 -1.952477 11 1 0 4.978488 1.732440 -1.957370 12 1 0 3.504468 0.647936 -0.332342 13 1 0 3.598985 5.459027 -0.295676 14 6 0 4.072659 2.267643 1.117795 15 1 0 3.434055 1.879733 1.934081 16 1 0 5.100831 1.882296 1.274336 17 6 0 4.091346 3.812428 1.120384 18 1 0 3.462054 4.213900 1.937472 19 1 0 5.126475 4.177606 1.274236 20 6 0 2.135111 3.786539 -0.586652 21 1 0 2.349745 4.854570 -0.689585 22 6 0 2.119559 2.387826 -0.571711 23 1 0 2.245898 1.333050 -0.770103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.452119 0.000000 3 C 3.416971 1.210677 0.000000 4 C 1.206334 3.418811 2.295957 0.000000 5 O 2.238205 2.245069 1.407060 1.400409 0.000000 6 C 5.174724 4.545751 3.775996 4.182426 4.591364 7 C 4.916397 3.532736 2.869586 3.780612 3.902117 8 C 3.565545 4.927376 3.789633 2.903004 3.923703 9 C 4.575567 5.163297 4.167366 3.807528 4.599636 10 H 6.101145 5.038518 4.454297 5.104878 5.382446 11 H 5.082494 6.091803 5.091641 4.497135 5.397746 12 H 3.446098 5.762488 4.573896 3.155096 4.408970 13 H 5.751432 3.400706 3.117422 4.565582 4.384717 14 C 4.607378 5.290471 4.297334 3.868851 4.668238 15 H 4.409491 5.461737 4.471629 3.819307 4.635536 16 H 5.494280 6.332372 5.353566 4.852443 5.733502 17 C 5.285128 4.576014 3.844871 4.286726 4.649288 18 H 5.438027 4.379175 3.798301 4.442387 4.606423 19 H 6.334336 5.440605 4.812971 5.346751 5.708283 20 C 3.520442 2.482299 1.478793 2.328603 2.329025 21 H 4.532515 2.179025 1.705452 3.329040 2.982616 22 C 2.505555 3.535394 2.339501 1.512267 2.353664 23 H 2.185613 4.511255 3.303590 1.706977 2.965078 6 7 8 9 10 6 C 0.000000 7 C 1.505570 0.000000 8 C 2.398740 2.612055 0.000000 9 C 1.329544 2.393759 1.507187 0.000000 10 H 1.086421 2.245000 3.441437 2.153456 0.000000 11 H 2.151158 3.436136 2.246658 1.086705 2.596236 12 H 3.333680 3.709926 1.100297 2.171317 4.298965 13 H 2.183186 1.104703 3.715676 3.341131 2.461026 14 C 2.825442 2.540022 1.557567 2.433588 3.818289 15 H 3.835601 3.297800 2.183763 3.404432 4.861189 16 H 3.214070 3.277396 2.191702 2.701175 4.049794 17 C 2.435878 1.553007 2.541004 2.825007 3.252682 18 H 3.407964 2.184325 3.295329 3.834007 4.193690 19 H 2.697018 2.175409 3.284205 3.216154 3.231827 20 C 2.405091 1.586141 2.494405 2.767940 3.241820 21 H 2.455290 1.396590 3.354862 3.279535 3.004657 22 C 2.756940 2.469864 1.580915 2.399658 3.756644 23 H 3.267131 3.344321 1.443873 2.456276 4.253437 11 12 13 14 15 11 H 0.000000 12 H 2.447366 0.000000 13 H 4.307169 4.812159 0.000000 14 C 3.250171 2.247040 3.522386 0.000000 15 H 4.189315 2.580495 4.220233 1.106622 0.000000 16 H 3.237491 2.579425 4.184911 1.109114 1.792599 17 C 3.819154 3.531125 2.226866 1.544900 2.197599 18 H 4.860762 4.227287 2.560477 2.198324 2.334337 19 H 4.055122 4.203638 2.537694 2.186999 2.929147 20 C 3.766030 3.433750 2.241609 2.994375 3.417200 21 H 4.273788 4.376846 1.442613 3.595448 4.112056 22 C 3.243927 2.236624 3.420113 2.585242 2.874900 23 H 3.006021 1.498337 4.368022 2.788311 3.003862 16 17 18 19 20 16 H 0.000000 17 C 2.183614 0.000000 18 H 2.926041 1.106716 0.000000 19 H 2.295454 1.108386 1.792065 0.000000 20 C 3.985588 2.596439 2.883508 3.544587 0.000000 21 H 4.501097 2.719415 2.923887 3.467723 1.094237 22 C 3.542800 2.963211 3.381248 3.956309 1.398879 23 H 3.554158 3.623111 4.136339 4.535256 2.462831 21 22 23 21 H 0.000000 22 C 2.480263 0.000000 23 H 3.523971 1.080682 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.208903 2.223200 -0.037469 2 8 0 -2.189299 -2.228875 -0.036006 3 6 0 -1.646730 -1.147046 -0.004348 4 6 0 -1.660542 1.148780 -0.024745 5 8 0 -2.458355 -0.000539 -0.085609 6 6 0 1.883532 -0.671074 1.248189 7 6 0 1.218157 -1.300714 0.053379 8 6 0 1.236598 1.311260 0.062533 9 6 0 1.892891 0.658431 1.251948 10 1 0 2.324186 -1.311661 2.006993 11 1 0 2.344042 1.284479 2.017098 12 1 0 1.227040 2.407899 0.151666 13 1 0 1.203864 -2.404001 0.107434 14 6 0 2.014105 0.774666 -1.175838 15 1 0 1.549015 1.179521 -2.094748 16 1 0 3.062932 1.133141 -1.135939 17 6 0 1.993498 -0.770079 -1.183191 18 1 0 1.517548 -1.154580 -2.105390 19 1 0 3.029494 -1.162057 -1.143382 20 6 0 -0.245404 -0.694045 0.129454 21 1 0 -0.081066 -1.767364 0.264851 22 6 0 -0.222179 0.704605 0.119384 23 1 0 -0.108156 1.755625 0.343505 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3098741 0.7613362 0.5829716 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 815.5553597458 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.03D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\final project\Dielsalder_react_prod_ENDO_Qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999943 -0.002865 -0.007875 -0.006594 Ang= -1.22 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.241104681 A.U. after 15 cycles NFock= 15 Conv=0.64D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.021630969 -0.004821165 -0.003033448 2 8 0.021993826 0.003310848 -0.002514423 3 6 -0.036874557 -0.016204382 0.052914483 4 6 -0.038949741 0.017263315 0.061506162 5 8 0.040747345 -0.000962129 -0.014414530 6 6 0.007267078 -0.008866330 -0.017460503 7 6 0.038144075 0.009823220 0.052268880 8 6 0.039058380 0.004407009 0.063625645 9 6 0.006967104 0.010033393 -0.016020873 10 1 -0.004927566 -0.010154639 0.006257610 11 1 -0.004367751 0.010455094 0.006444294 12 1 0.012423371 0.009496049 0.009689905 13 1 0.016671333 -0.010045136 0.006815319 14 6 0.001418060 -0.025000625 0.016897262 15 1 0.009861015 0.006668024 -0.012423876 16 1 -0.015773896 0.003742914 -0.002010129 17 6 -0.002855987 0.021886835 0.017052053 18 1 0.009625315 -0.006785421 -0.012527966 19 1 -0.015784961 -0.003623071 -0.002281334 20 6 -0.060430227 0.046963121 -0.011513978 21 1 0.010172826 0.017202332 -0.088031767 22 6 -0.056627642 -0.059547229 -0.000141602 23 1 0.000611630 -0.015242027 -0.111097186 ------------------------------------------------------------------- Cartesian Forces: Max 0.111097186 RMS 0.029731448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.038309519 RMS 0.010175341 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 LST/QST climbing along tangent vector Eigenvalues --- -0.04944 -0.01016 -0.00552 0.00117 0.00381 Eigenvalues --- 0.00770 0.00950 0.01295 0.01410 0.01500 Eigenvalues --- 0.01703 0.01992 0.02246 0.02492 0.02665 Eigenvalues --- 0.02968 0.03134 0.03341 0.03651 0.03760 Eigenvalues --- 0.03988 0.04203 0.04384 0.04414 0.05206 Eigenvalues --- 0.06041 0.06282 0.07847 0.07981 0.08733 Eigenvalues --- 0.11988 0.12066 0.12166 0.12545 0.12641 Eigenvalues --- 0.14231 0.15658 0.17800 0.19210 0.21037 Eigenvalues --- 0.22059 0.23824 0.24886 0.25171 0.25762 Eigenvalues --- 0.25935 0.26380 0.27797 0.28489 0.29626 Eigenvalues --- 0.29925 0.30036 0.30710 0.31135 0.31352 Eigenvalues --- 0.33578 0.34643 0.35568 0.35647 0.46099 Eigenvalues --- 0.56510 0.85392 0.864811000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R13 A50 R18 D7 D16 1 0.24925 -0.21528 -0.21264 -0.20488 -0.19665 A48 A59 A57 D93 A45 1 -0.19579 0.19263 0.18341 -0.16186 0.16114 QST in optimization variable space. Eigenvectors 1 and 3 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.00688 -0.00688 0.07096 -0.00552 2 R2 0.00406 -0.00406 0.01347 -0.01016 3 R3 0.00265 -0.00265 -0.00265 -0.04944 4 R4 0.00134 -0.00134 0.00073 0.00117 5 R5 0.00753 -0.00753 -0.00010 0.00381 6 R6 -0.02022 0.02022 0.00091 0.00770 7 R7 0.00358 -0.00358 0.00054 0.00950 8 R8 0.00528 -0.00528 0.00239 0.01295 9 R9 0.00418 -0.00418 -0.00622 0.01410 10 R10 0.00411 -0.00411 -0.00041 0.01500 11 R11 0.00169 -0.00169 0.00398 0.01703 12 R12 -0.12451 0.12451 0.00664 0.01992 13 R13 -0.19933 0.19933 0.01228 0.02246 14 R14 0.00706 -0.00706 -0.00021 0.02492 15 R15 0.00840 -0.00840 0.00084 0.02665 16 R16 -0.00491 0.00491 0.00319 0.02968 17 R17 -0.14381 0.14381 0.00189 0.03134 18 R18 -0.21023 0.21023 -0.00277 0.03341 19 R19 0.00399 -0.00399 -0.00150 0.03651 20 R20 -0.20269 0.20269 -0.00468 0.03760 21 R21 -0.13307 0.13307 -0.00062 0.03988 22 R22 0.00773 -0.00773 0.00021 0.04203 23 R23 0.00628 -0.00628 0.00659 0.04384 24 R24 -0.00985 0.00985 0.00293 0.04414 25 R25 0.00766 -0.00766 0.00517 0.05206 26 R26 0.00675 -0.00675 -0.02332 0.06041 27 R27 -0.02408 0.02408 -0.00297 0.06282 28 R28 -0.00974 0.00974 0.00151 0.07847 29 R29 -0.01319 0.01319 0.00060 0.07981 30 A1 -0.01013 0.01013 -0.00073 0.08733 31 A2 0.00985 -0.00985 0.00518 0.11988 32 A3 0.00044 -0.00044 -0.00115 0.12066 33 A4 -0.01191 0.01191 -0.00172 0.12166 34 A5 0.01224 -0.01224 0.00201 0.12545 35 A6 0.00069 -0.00069 0.00100 0.12641 36 A7 -0.00623 0.00623 0.00058 0.14231 37 A8 -0.00530 0.00530 -0.00063 0.15658 38 A9 0.00068 -0.00068 0.00236 0.17800 39 A10 0.00463 -0.00463 -0.01092 0.19210 40 A11 0.00073 -0.00073 -0.02952 0.21037 41 A12 0.00188 -0.00188 -0.00231 0.22059 42 A13 0.07375 -0.07375 -0.00728 0.23824 43 A14 0.13484 -0.13484 0.00211 0.24886 44 A15 -0.00196 0.00196 -0.00349 0.25171 45 A16 0.03680 -0.03680 0.00131 0.25762 46 A17 -0.10809 0.10809 -0.00284 0.25935 47 A18 -0.13978 0.13978 0.00809 0.26380 48 A19 0.00674 -0.00674 0.00894 0.27797 49 A20 0.00406 -0.00406 0.01651 0.28489 50 A21 0.08457 -0.08457 -0.00088 0.29626 51 A22 0.15986 -0.15986 -0.01251 0.29925 52 A23 -0.01468 0.01468 -0.00838 0.30036 53 A24 0.01757 -0.01757 0.00017 0.30710 54 A25 -0.08841 0.08841 -0.00785 0.31135 55 A26 -0.14391 0.14391 0.00739 0.31352 56 A27 -0.00276 0.00276 0.00558 0.33578 57 A28 0.00416 -0.00416 0.00027 0.34643 58 A29 -0.00138 0.00138 -0.00735 0.35568 59 A30 0.00219 -0.00219 -0.00060 0.35647 60 A31 -0.00423 0.00423 -0.02329 0.46099 61 A32 -0.00134 0.00134 0.01227 0.56510 62 A33 -0.00084 0.00084 -0.00045 0.85392 63 A34 -0.00032 0.00032 -0.00186 0.86481 64 A35 0.00446 -0.00446 0.000001000.00000 65 A36 0.00136 -0.00136 0.000001000.00000 66 A37 0.00001 -0.00001 0.000001000.00000 67 A38 -0.00088 0.00088 0.000001000.00000 68 A39 -0.00268 0.00268 0.000001000.00000 69 A40 0.00236 -0.00236 0.000001000.00000 70 A41 -0.00018 0.00018 0.000001000.00000 71 A42 -0.00851 0.00851 0.000001000.00000 72 A43 -0.00600 0.00600 0.000001000.00000 73 A44 -0.00388 0.00388 0.000001000.00000 74 A45 -0.05066 0.05066 0.000001000.00000 75 A46 0.03764 -0.03764 0.000001000.00000 76 A47 -0.00988 0.00988 0.000001000.00000 77 A48 0.02851 -0.02851 0.000001000.00000 78 A49 0.01953 -0.01953 0.000001000.00000 79 A50 0.07656 -0.07656 0.000001000.00000 80 A51 0.01204 -0.01204 0.000001000.00000 81 A52 0.00901 -0.00901 0.000001000.00000 82 A53 -0.00424 0.00424 0.000001000.00000 83 A54 -0.00096 0.00096 0.000001000.00000 84 A55 -0.05017 0.05017 0.000001000.00000 85 A56 0.00477 -0.00477 0.000001000.00000 86 A57 0.07786 -0.07786 0.000001000.00000 87 A58 0.01084 -0.01084 0.000001000.00000 88 A59 0.08133 -0.08133 0.000001000.00000 89 D1 0.00398 -0.00398 0.000001000.00000 90 D2 -0.00417 0.00417 0.000001000.00000 91 D3 -0.18176 0.18176 0.000001000.00000 92 D4 0.02391 -0.02391 0.000001000.00000 93 D5 -0.00460 0.00460 0.000001000.00000 94 D6 -0.17197 0.17197 0.000001000.00000 95 D7 0.03370 -0.03370 0.000001000.00000 96 D8 0.00519 -0.00519 0.000001000.00000 97 D9 -0.01590 0.01590 0.000001000.00000 98 D10 0.00166 -0.00166 0.000001000.00000 99 D11 0.17691 -0.17691 0.000001000.00000 100 D12 0.02204 -0.02204 0.000001000.00000 101 D13 -0.05581 0.05581 0.000001000.00000 102 D14 0.15650 -0.15650 0.000001000.00000 103 D15 0.00163 -0.00163 0.000001000.00000 104 D16 -0.07622 0.07622 0.000001000.00000 105 D17 -0.00158 0.00158 0.000001000.00000 106 D18 -0.00088 0.00088 0.000001000.00000 107 D19 0.08692 -0.08692 0.000001000.00000 108 D20 0.04409 -0.04409 0.000001000.00000 109 D21 -0.00215 0.00215 0.000001000.00000 110 D22 -0.00144 0.00144 0.000001000.00000 111 D23 0.08636 -0.08636 0.000001000.00000 112 D24 0.04352 -0.04352 0.000001000.00000 113 D25 0.00034 -0.00034 0.000001000.00000 114 D26 -0.00042 0.00042 0.000001000.00000 115 D27 0.00088 -0.00088 0.000001000.00000 116 D28 0.00012 -0.00012 0.000001000.00000 117 D29 -0.00580 0.00580 0.000001000.00000 118 D30 -0.00335 0.00335 0.000001000.00000 119 D31 -0.00263 0.00263 0.000001000.00000 120 D32 -0.00680 0.00680 0.000001000.00000 121 D33 -0.00434 0.00434 0.000001000.00000 122 D34 -0.00363 0.00363 0.000001000.00000 123 D35 0.03317 -0.03317 0.000001000.00000 124 D36 0.03562 -0.03562 0.000001000.00000 125 D37 0.03633 -0.03633 0.000001000.00000 126 D38 0.03357 -0.03357 0.000001000.00000 127 D39 0.03603 -0.03603 0.000001000.00000 128 D40 0.03674 -0.03674 0.000001000.00000 129 D41 0.11598 -0.11598 0.000001000.00000 130 D42 -0.11322 0.11322 0.000001000.00000 131 D43 -0.06089 0.06089 0.000001000.00000 132 D44 0.17776 -0.17776 0.000001000.00000 133 D45 -0.05144 0.05144 0.000001000.00000 134 D46 0.00089 -0.00089 0.000001000.00000 135 D47 0.11842 -0.11842 0.000001000.00000 136 D48 -0.11078 0.11078 0.000001000.00000 137 D49 -0.05845 0.05845 0.000001000.00000 138 D50 -0.01986 0.01986 0.000001000.00000 139 D51 -0.02862 0.02862 0.000001000.00000 140 D52 0.00980 -0.00980 0.000001000.00000 141 D53 0.01059 -0.01059 0.000001000.00000 142 D54 -0.00152 0.00152 0.000001000.00000 143 D55 -0.00073 0.00073 0.000001000.00000 144 D56 -0.06312 0.06312 0.000001000.00000 145 D57 -0.06232 0.06232 0.000001000.00000 146 D58 -0.01046 0.01046 0.000001000.00000 147 D59 -0.00967 0.00967 0.000001000.00000 148 D60 0.00038 -0.00038 0.000001000.00000 149 D61 -0.00178 0.00178 0.000001000.00000 150 D62 0.00022 -0.00022 0.000001000.00000 151 D63 0.00272 -0.00272 0.000001000.00000 152 D64 0.00056 -0.00056 0.000001000.00000 153 D65 0.00256 -0.00256 0.000001000.00000 154 D66 -0.06169 0.06169 0.000001000.00000 155 D67 -0.06386 0.06386 0.000001000.00000 156 D68 -0.06185 0.06185 0.000001000.00000 157 D69 -0.11352 0.11352 0.000001000.00000 158 D70 -0.11568 0.11568 0.000001000.00000 159 D71 -0.11368 0.11368 0.000001000.00000 160 D72 -0.11243 0.11243 0.000001000.00000 161 D73 0.05070 -0.05070 0.000001000.00000 162 D74 0.13996 -0.13996 0.000001000.00000 163 D75 -0.17771 0.17771 0.000001000.00000 164 D76 -0.01459 0.01459 0.000001000.00000 165 D77 0.07468 -0.07468 0.000001000.00000 166 D78 -0.09945 0.09945 0.000001000.00000 167 D79 0.06367 -0.06367 0.000001000.00000 168 D80 0.15294 -0.15294 0.000001000.00000 169 D81 0.03199 -0.03199 0.000001000.00000 170 D82 0.11260 -0.11260 0.000001000.00000 171 D83 0.00292 -0.00292 0.000001000.00000 172 D84 0.00208 -0.00208 0.000001000.00000 173 D85 0.00168 -0.00168 0.000001000.00000 174 D86 0.00127 -0.00127 0.000001000.00000 175 D87 0.00042 -0.00042 0.000001000.00000 176 D88 0.00003 -0.00003 0.000001000.00000 177 D89 -0.00033 0.00033 0.000001000.00000 178 D90 -0.00117 0.00117 0.000001000.00000 179 D91 -0.00157 0.00157 0.000001000.00000 180 D92 0.14399 -0.14399 0.000001000.00000 181 D93 0.18035 -0.18035 0.000001000.00000 182 D94 -0.00409 0.00409 0.000001000.00000 183 D95 -0.11454 0.11454 0.000001000.00000 184 D96 0.11597 -0.11597 0.000001000.00000 185 D97 0.00553 -0.00553 0.000001000.00000 186 D98 -0.14655 0.14655 0.000001000.00000 187 D99 -0.16603 0.16603 0.000001000.00000 188 D100 0.13770 -0.13770 0.000001000.00000 189 D101 0.15506 -0.15506 0.000001000.00000 190 D102 -0.00725 0.00725 0.000001000.00000 191 D103 -0.00978 0.00978 0.000001000.00000 192 D104 -0.01092 0.01092 0.000001000.00000 193 D105 -0.01344 0.01344 0.000001000.00000 194 D106 -0.16001 0.16001 0.000001000.00000 195 D107 -0.20436 0.20436 0.000001000.00000 RFO step: Lambda0=6.824955686D-02 Lambda=-3.03236418D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.444 Iteration 1 RMS(Cart)= 0.02912258 RMS(Int)= 0.00240517 Iteration 2 RMS(Cart)= 0.00195805 RMS(Int)= 0.00136355 Iteration 3 RMS(Cart)= 0.00001035 RMS(Int)= 0.00136353 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00136353 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27964 -0.00574 0.00000 -0.00571 -0.00571 2.27393 R2 2.28785 -0.00613 0.00000 0.00087 0.00087 2.28872 R3 2.65896 -0.00555 0.00000 -0.00696 -0.00776 2.65120 R4 2.79451 -0.01540 0.00000 -0.02398 -0.02381 2.77071 R5 2.64639 -0.00532 0.00000 -0.01331 -0.01396 2.63243 R6 2.85777 -0.01269 0.00000 0.02724 0.02756 2.88533 R7 2.84511 0.00771 0.00000 -0.01813 -0.02053 2.82459 R8 2.51247 -0.01966 0.00000 -0.01396 -0.01587 2.49661 R9 2.05304 -0.01234 0.00000 -0.00476 -0.00476 2.04828 R10 2.08759 -0.01264 0.00000 -0.00841 -0.00906 2.07853 R11 2.93476 0.00150 0.00000 0.01134 0.01271 2.94747 R12 2.99737 0.03068 0.00000 -0.01547 -0.01404 2.98333 R13 2.63917 0.02050 0.00000 -0.09488 -0.09446 2.54472 R14 2.84817 0.00967 0.00000 -0.00927 -0.00849 2.83968 R15 2.07926 -0.01200 0.00000 -0.00938 -0.00940 2.06986 R16 2.94338 0.00094 0.00000 0.00149 0.00018 2.94355 R17 2.98750 0.02657 0.00000 -0.07877 -0.07847 2.90903 R18 2.72852 0.02775 0.00000 0.02577 0.02554 2.75406 R19 2.05357 -0.01242 0.00000 -0.00435 -0.00435 2.04923 R20 2.83145 0.01067 0.00000 -0.04996 -0.04983 2.78162 R21 2.72614 0.00975 0.00000 -0.05536 -0.05487 2.67128 R22 2.09121 -0.01719 0.00000 -0.00880 -0.00880 2.08241 R23 2.09592 -0.01621 0.00000 -0.00665 -0.00665 2.08927 R24 2.91944 0.01723 0.00000 0.01512 0.01519 2.93463 R25 2.09139 -0.01718 0.00000 -0.00850 -0.00850 2.08289 R26 2.09455 -0.01625 0.00000 -0.00708 -0.00708 2.08746 R27 2.06781 0.02236 0.00000 0.01349 0.01242 2.08023 R28 2.64350 0.03831 0.00000 0.02741 0.03006 2.67356 R29 2.04219 0.02094 0.00000 0.01125 0.01155 2.05374 A1 2.05792 0.02751 0.00000 0.00721 0.00686 2.06478 A2 2.34728 -0.02071 0.00000 -0.00721 -0.00757 2.33971 A3 1.87782 -0.00693 0.00000 0.00010 0.00082 1.87864 A4 2.06182 0.02764 0.00000 0.00869 0.00794 2.06977 A5 2.33915 -0.02034 0.00000 -0.01227 -0.01286 2.32629 A6 1.88068 -0.00778 0.00000 0.00186 0.00252 1.88320 A7 1.91516 0.01854 0.00000 0.00910 0.00903 1.92419 A8 2.00816 0.00477 0.00000 -0.00905 -0.01118 1.99697 A9 2.07939 0.00143 0.00000 0.00545 0.00650 2.08588 A10 2.19541 -0.00628 0.00000 0.00335 0.00436 2.19977 A11 1.96552 -0.00319 0.00000 -0.00990 -0.01112 1.95441 A12 1.84249 0.00072 0.00000 0.01371 0.01532 1.85781 A13 1.78214 0.00371 0.00000 0.06206 0.06266 1.84480 A14 2.01607 -0.00568 0.00000 0.05860 0.05946 2.07553 A15 1.96781 0.00179 0.00000 -0.00353 -0.00366 1.96415 A16 1.94734 0.00062 0.00000 0.02211 0.02111 1.96844 A17 1.94784 -0.00365 0.00000 -0.08058 -0.08194 1.86590 A18 2.34505 0.00513 0.00000 -0.07354 -0.07530 2.26975 A19 1.95148 -0.00191 0.00000 -0.01543 -0.01607 1.93541 A20 1.83470 -0.00046 0.00000 0.01542 0.01717 1.85187 A21 1.77952 0.00463 0.00000 0.08022 0.08060 1.86012 A22 1.96631 -0.00635 0.00000 0.04506 0.04361 2.00993 A23 1.99556 0.00194 0.00000 0.00265 0.00152 1.99708 A24 1.95146 -0.00300 0.00000 -0.02307 -0.02403 1.92743 A25 1.93586 -0.00082 0.00000 -0.04955 -0.05051 1.88535 A26 2.38278 0.00789 0.00000 -0.03947 -0.04042 2.34236 A27 2.01289 0.00718 0.00000 0.00422 0.00505 2.01794 A28 2.19075 -0.00766 0.00000 -0.00444 -0.00486 2.18589 A29 2.07932 0.00041 0.00000 0.00003 -0.00041 2.07891 A30 1.90114 -0.00020 0.00000 -0.00182 -0.00139 1.89975 A31 1.90932 0.00011 0.00000 0.01630 0.01723 1.92655 A32 1.91941 -0.00048 0.00000 -0.01959 -0.02207 1.89734 A33 1.88500 -0.00030 0.00000 0.00099 0.00053 1.88553 A34 1.93505 0.00578 0.00000 -0.00067 -0.00011 1.93494 A35 1.91342 -0.00492 0.00000 0.00546 0.00637 1.91979 A36 1.92252 0.00065 0.00000 -0.00126 -0.00085 1.92167 A37 1.90718 0.00049 0.00000 -0.00287 -0.00281 1.90437 A38 1.89358 -0.00141 0.00000 0.00099 0.00068 1.89426 A39 1.93595 0.00498 0.00000 -0.00228 -0.00297 1.93298 A40 1.91875 -0.00483 0.00000 0.00322 0.00366 1.92240 A41 1.88497 0.00000 0.00000 0.00230 0.00238 1.88735 A42 2.42322 0.00738 0.00000 -0.00168 -0.00700 2.41622 A43 1.42330 0.01461 0.00000 0.01297 0.01301 1.43631 A44 1.89796 -0.00188 0.00000 0.01285 0.01202 1.90998 A45 1.03815 -0.00334 0.00000 -0.04263 -0.04254 0.99561 A46 1.94631 -0.00584 0.00000 0.01016 0.00902 1.95534 A47 3.32126 0.01273 0.00000 0.02582 0.02503 3.34629 A48 3.04051 -0.01334 0.00000 -0.02686 -0.02899 3.01151 A49 1.36252 0.00236 0.00000 0.02677 0.02758 1.39010 A50 2.15692 -0.00828 0.00000 0.04463 0.04526 2.20219 A51 2.43644 0.01088 0.00000 0.06114 0.05878 2.49522 A52 1.85309 -0.00200 0.00000 -0.02396 -0.02456 1.82853 A53 1.40450 0.01511 0.00000 0.00240 0.00118 1.40568 A54 1.98150 -0.00926 0.00000 -0.02083 -0.02345 1.95804 A55 1.08930 0.00142 0.00000 0.04137 0.04094 1.13024 A56 3.25759 0.01311 0.00000 -0.02156 -0.02338 3.23421 A57 2.93251 -0.01727 0.00000 -0.07929 -0.07650 2.85600 A58 1.32699 -0.00215 0.00000 -0.05705 -0.05594 1.27105 A59 2.08386 -0.01358 0.00000 -0.06078 -0.06053 2.02334 D1 3.13486 -0.00230 0.00000 0.00652 0.00750 -3.14082 D2 0.00976 0.00442 0.00000 0.00154 0.00050 0.01026 D3 0.23050 0.00857 0.00000 -0.14693 -0.14534 0.08516 D4 -0.08710 -0.00817 0.00000 -0.02629 -0.02776 -0.11486 D5 -3.12760 0.00516 0.00000 0.00057 0.00124 -3.12637 D6 -2.93152 0.00096 0.00000 -0.14054 -0.13654 -3.06806 D7 3.03407 -0.01578 0.00000 -0.01990 -0.01896 3.01511 D8 -0.00644 -0.00245 0.00000 0.00697 0.01003 0.00360 D9 -3.09974 0.00435 0.00000 0.02050 0.02167 -3.07807 D10 -0.00925 -0.00453 0.00000 -0.00876 -0.00994 -0.01919 D11 -0.24690 -0.01044 0.00000 0.09828 0.10116 -0.14574 D12 3.08396 -0.00594 0.00000 -0.02204 -0.02157 3.06239 D13 0.15145 0.01133 0.00000 0.05726 0.05493 0.20638 D14 2.95738 -0.00171 0.00000 0.13315 0.13830 3.09568 D15 0.00505 0.00279 0.00000 0.01284 0.01557 0.02062 D16 -2.92745 0.02006 0.00000 0.09213 0.09207 -2.83538 D17 -3.10882 -0.00372 0.00000 -0.00221 -0.00257 -3.11138 D18 1.02015 -0.00450 0.00000 -0.00115 -0.00162 1.01854 D19 -1.01814 -0.00230 0.00000 0.05665 0.05660 -0.96154 D20 -1.76506 -0.00629 0.00000 0.02127 0.01976 -1.74531 D21 0.05470 -0.00012 0.00000 0.00917 0.00920 0.06390 D22 -2.09952 -0.00089 0.00000 0.01022 0.01015 -2.08937 D23 2.14538 0.00131 0.00000 0.06802 0.06836 2.21374 D24 1.39845 -0.00268 0.00000 0.03265 0.03152 1.42998 D25 0.00060 0.00037 0.00000 -0.00038 -0.00028 0.00031 D26 -3.11803 0.00397 0.00000 0.00913 0.00909 -3.10894 D27 3.11858 -0.00338 0.00000 -0.01261 -0.01294 3.10565 D28 -0.00004 0.00022 0.00000 -0.00310 -0.00357 -0.00361 D29 -0.95780 0.00758 0.00000 -0.00017 -0.00118 -0.95898 D30 -3.08871 0.00064 0.00000 0.00534 0.00486 -3.08385 D31 1.14324 0.00118 0.00000 0.00363 0.00320 1.14644 D32 -3.11056 0.00997 0.00000 0.00490 0.00441 -3.10615 D33 1.04171 0.00303 0.00000 0.01041 0.01046 1.05217 D34 -1.00953 0.00357 0.00000 0.00870 0.00880 -1.00073 D35 0.96473 0.01066 0.00000 0.04355 0.04186 1.00658 D36 -1.16619 0.00373 0.00000 0.04907 0.04790 -1.11829 D37 3.06576 0.00426 0.00000 0.04735 0.04624 3.11200 D38 1.72775 0.00615 0.00000 0.01928 0.01952 1.74726 D39 -0.40317 -0.00079 0.00000 0.02479 0.02556 -0.37761 D40 -2.45440 -0.00025 0.00000 0.02308 0.02390 -2.43050 D41 -2.36889 -0.00824 0.00000 0.11514 0.11215 -2.25674 D42 -2.00215 0.01292 0.00000 -0.01543 -0.01773 -2.01988 D43 0.99316 -0.00514 0.00000 -0.03521 -0.03715 0.95601 D44 -0.26550 -0.00953 0.00000 0.15047 0.14967 -0.11582 D45 0.10124 0.01163 0.00000 0.01990 0.01980 0.12104 D46 3.09655 -0.00643 0.00000 0.00012 0.00037 3.09692 D47 1.95354 -0.00954 0.00000 0.09921 0.09846 2.05200 D48 2.32027 0.01162 0.00000 -0.03137 -0.03142 2.28886 D49 -0.96761 -0.00644 0.00000 -0.05115 -0.05084 -1.01844 D50 1.39252 0.01353 0.00000 0.04190 0.04246 1.43498 D51 -1.25969 0.01353 0.00000 0.03365 0.03343 -1.22626 D52 3.08592 0.00226 0.00000 -0.01376 -0.01453 3.07139 D53 -0.07708 -0.00121 0.00000 -0.02270 -0.02335 -0.10043 D54 -1.02247 0.00320 0.00000 -0.00945 -0.01097 -1.03344 D55 2.09772 -0.00027 0.00000 -0.01838 -0.01980 2.07792 D56 0.99864 0.00399 0.00000 -0.02595 -0.02570 0.97294 D57 -2.16436 0.00052 0.00000 -0.03488 -0.03452 -2.19889 D58 1.73568 0.00751 0.00000 0.01578 0.01685 1.75253 D59 -1.42732 0.00404 0.00000 0.00685 0.00802 -1.41929 D60 3.09428 -0.00053 0.00000 -0.01495 -0.01537 3.07890 D61 -1.13208 -0.00095 0.00000 -0.00546 -0.00554 -1.13762 D62 0.97034 -0.00724 0.00000 -0.00067 -0.00084 0.96951 D63 -1.04216 -0.00207 0.00000 -0.02172 -0.02237 -1.06453 D64 1.01467 -0.00248 0.00000 -0.01223 -0.01253 1.00213 D65 3.11709 -0.00877 0.00000 -0.00744 -0.00783 3.10926 D66 1.18394 -0.00529 0.00000 -0.09409 -0.09414 1.08980 D67 -3.04242 -0.00570 0.00000 -0.08460 -0.08430 -3.12672 D68 -0.93999 -0.01199 0.00000 -0.07980 -0.07961 -1.01960 D69 0.47830 -0.00037 0.00000 -0.08628 -0.08580 0.39250 D70 2.53513 -0.00078 0.00000 -0.07679 -0.07596 2.45917 D71 -1.64563 -0.00707 0.00000 -0.07199 -0.07126 -1.71689 D72 2.37975 0.01059 0.00000 -0.08177 -0.08511 2.29464 D73 -0.96022 0.00656 0.00000 0.04492 0.04379 -0.91643 D74 1.93346 -0.01502 0.00000 -0.02498 -0.02441 1.90905 D75 0.29245 0.01156 0.00000 -0.09934 -0.10140 0.19106 D76 -3.04752 0.00753 0.00000 0.02735 0.02750 -3.02002 D77 -0.15384 -0.01405 0.00000 -0.04254 -0.04070 -0.19454 D78 -1.95750 0.01204 0.00000 -0.04336 -0.04742 -2.00492 D79 0.98571 0.00802 0.00000 0.08333 0.08148 1.06719 D80 -2.40379 -0.01356 0.00000 0.01343 0.01328 -2.39051 D81 -1.43792 -0.01547 0.00000 -0.08453 -0.08605 -1.52398 D82 1.15107 -0.01409 0.00000 -0.01773 -0.01897 1.13211 D83 -0.01070 -0.00119 0.00000 -0.00318 -0.00339 -0.01409 D84 2.10310 0.00315 0.00000 -0.00912 -0.00942 2.09369 D85 -2.09651 0.00319 0.00000 -0.00563 -0.00599 -2.10250 D86 -2.11429 -0.00435 0.00000 0.01240 0.01261 -2.10168 D87 -0.00049 -0.00002 0.00000 0.00645 0.00658 0.00609 D88 2.08308 0.00002 0.00000 0.00995 0.01001 2.09309 D89 2.08925 -0.00444 0.00000 0.00812 0.00795 2.09720 D90 -2.08013 -0.00011 0.00000 0.00218 0.00192 -2.07821 D91 0.00344 -0.00007 0.00000 0.00567 0.00535 0.00879 D92 2.90068 -0.01092 0.00000 0.08352 0.08317 2.98385 D93 2.81418 -0.01951 0.00000 0.06331 0.06216 2.87634 D94 0.00085 -0.00019 0.00000 -0.01184 -0.01527 -0.01442 D95 -3.00735 0.00071 0.00000 -0.10698 -0.10541 -3.11276 D96 2.98987 -0.00092 0.00000 0.09037 0.08727 3.07714 D97 -0.01832 -0.00002 0.00000 -0.00478 -0.00287 -0.02120 D98 -2.89890 0.00979 0.00000 -0.08004 -0.07895 -2.97786 D99 -2.88463 0.01075 0.00000 -0.07668 -0.07651 -2.96114 D100 2.92044 -0.00928 0.00000 0.07961 0.07644 2.99688 D101 2.90353 -0.01004 0.00000 0.07237 0.06909 2.97262 D102 0.03069 0.00118 0.00000 0.02174 0.02346 0.05415 D103 -0.01589 -0.00352 0.00000 0.01268 0.01355 -0.00234 D104 0.08797 0.00646 0.00000 0.03565 0.03762 0.12559 D105 0.04139 0.00175 0.00000 0.02659 0.02771 0.06910 D106 -2.85397 0.01130 0.00000 -0.05648 -0.05590 -2.90987 D107 -2.73377 0.02031 0.00000 -0.02478 -0.02565 -2.75942 Item Value Threshold Converged? Maximum Force 0.038310 0.000450 NO RMS Force 0.010175 0.000300 NO Maximum Displacement 0.140234 0.001800 NO RMS Displacement 0.030063 0.001200 NO Predicted change in Energy= 3.075139D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.082837 0.921665 -0.762300 2 8 0 0.276040 5.367910 -0.785425 3 6 0 0.767327 4.264660 -0.694161 4 6 0 0.655118 1.974056 -0.648602 5 8 0 -0.080941 3.150059 -0.774085 6 6 0 4.454397 3.714819 -1.311303 7 6 0 3.582644 4.354993 -0.279618 8 6 0 3.531123 1.766699 -0.275562 9 6 0 4.426259 2.393979 -1.306745 10 1 0 5.061609 4.337479 -1.958168 11 1 0 5.010427 1.753403 -1.958160 12 1 0 3.511443 0.677159 -0.386247 13 1 0 3.612949 5.452887 -0.338850 14 6 0 4.049147 2.264440 1.106544 15 1 0 3.382169 1.881408 1.895690 16 1 0 5.066025 1.875710 1.299393 17 6 0 4.066196 3.817278 1.102341 18 1 0 3.411987 4.217169 1.894164 19 1 0 5.091187 4.186986 1.283823 20 6 0 2.136286 3.769492 -0.519558 21 1 0 2.380243 4.834974 -0.650019 22 6 0 2.125965 2.354913 -0.497502 23 1 0 2.239429 1.309501 -0.772022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.450501 0.000000 3 C 3.413031 1.211137 0.000000 4 C 1.203312 3.417699 2.293803 0.000000 5 O 2.234435 2.246426 1.402955 1.393022 0.000000 6 C 5.216670 4.524149 3.778581 4.231306 4.601831 7 C 4.926395 3.495064 2.847107 3.791493 3.888216 8 C 3.583528 4.881009 3.748814 2.907501 3.899900 9 C 4.618380 5.132286 4.154816 3.851103 4.601113 10 H 6.155165 5.033765 4.477039 5.168936 5.409053 11 H 5.138386 6.070782 5.089991 4.553279 5.410612 12 H 3.457822 5.712295 4.527156 3.147914 4.378456 13 H 5.759598 3.367732 3.104142 4.576787 4.374617 14 C 4.585546 5.239028 4.244262 3.832009 4.623712 15 H 4.344147 5.384433 4.384589 3.730793 4.553055 16 H 5.476581 6.283779 5.306613 4.822910 5.693376 17 C 5.265796 4.509257 3.782870 4.254260 4.600533 18 H 5.385201 4.282356 3.700798 4.370074 4.523143 19 H 6.319218 5.372338 4.755441 5.320718 5.662254 20 C 3.519331 2.467010 1.466195 2.331116 2.316156 21 H 4.539236 2.174863 1.711346 3.340795 2.985257 22 C 2.509719 3.547290 2.351957 1.526851 2.362031 23 H 2.191210 4.508410 3.302440 1.722472 2.961719 6 7 8 9 10 6 C 0.000000 7 C 1.494707 0.000000 8 C 2.391728 2.588810 0.000000 9 C 1.321148 2.369019 1.502693 0.000000 10 H 1.083904 2.237225 3.432559 2.145977 0.000000 11 H 2.138866 3.409449 2.240459 1.084404 2.584583 12 H 3.312442 3.680068 1.095325 2.152133 4.274564 13 H 2.162077 1.099908 3.687639 3.309866 2.442322 14 C 2.848475 2.551369 1.557662 2.446008 3.836018 15 H 3.846540 3.300118 2.179377 3.407117 4.868781 16 H 3.251483 3.292497 2.201883 2.733104 4.083140 17 C 2.446808 1.559733 2.527804 2.821191 3.260087 18 H 3.407931 2.184822 3.275165 3.820810 4.192397 19 H 2.713507 2.179054 3.274641 3.219945 3.245617 20 C 2.450201 1.578713 2.452812 2.784902 3.309037 21 H 2.448296 1.346606 3.298341 3.252065 3.024645 22 C 2.816596 2.483889 1.539391 2.438802 3.831726 23 H 3.313979 3.364774 1.457387 2.498848 4.305844 11 12 13 14 15 11 H 0.000000 12 H 2.424081 0.000000 13 H 4.273323 4.777041 0.000000 14 C 3.252327 2.244328 3.527836 0.000000 15 H 4.185663 2.583440 4.219229 1.101964 0.000000 16 H 3.260323 2.587398 4.194218 1.105596 1.786329 17 C 3.810226 3.519090 2.226584 1.552938 2.201111 18 H 4.844126 4.212106 2.560027 2.199880 2.335952 19 H 4.054541 4.195666 2.533922 2.193960 2.934419 20 C 3.794058 3.386938 2.246555 2.927188 3.309156 21 H 4.257368 4.317014 1.413580 3.532478 4.025922 22 C 3.288687 2.178712 3.440019 2.505949 2.744017 23 H 3.046703 1.471971 4.386552 2.777768 2.957976 16 17 18 19 20 16 H 0.000000 17 C 2.192755 0.000000 18 H 2.927802 1.102219 0.000000 19 H 2.311466 1.104639 1.786936 0.000000 20 C 3.934255 2.521387 2.766566 3.486822 0.000000 21 H 4.446445 2.636078 2.814080 3.392470 1.100812 22 C 3.478853 2.909039 3.292707 3.914353 1.414788 23 H 3.549788 3.624811 4.115577 4.543010 2.475062 21 22 23 21 H 0.000000 22 C 2.497723 0.000000 23 H 3.530392 1.086794 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.260401 2.187955 0.001418 2 8 0 -2.119453 -2.260281 -0.015572 3 6 0 -1.608543 -1.162245 -0.003667 4 6 0 -1.687902 1.130031 -0.030224 5 8 0 -2.446563 -0.038086 -0.051346 6 6 0 1.924488 -0.668810 1.242081 7 6 0 1.235143 -1.282824 0.066521 8 6 0 1.211538 1.305710 0.096071 9 6 0 1.911048 0.652212 1.254394 10 1 0 2.405967 -1.308462 1.972745 11 1 0 2.381962 1.275792 2.006272 12 1 0 1.184393 2.393710 0.219583 13 1 0 1.243665 -2.381754 0.112090 14 6 0 1.952771 0.821259 -1.185409 15 1 0 1.434245 1.224140 -2.070362 16 1 0 2.991564 1.199605 -1.195647 17 6 0 1.952975 -0.731571 -1.203757 18 1 0 1.439481 -1.111592 -2.101974 19 1 0 2.990067 -1.111789 -1.213817 20 6 0 -0.224882 -0.682272 0.065851 21 1 0 -0.017682 -1.752569 0.218559 22 6 0 -0.216822 0.732493 0.065496 23 1 0 -0.141202 1.772306 0.372404 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3110116 0.7672763 0.5873480 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 817.6578610018 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.86D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\final project\Dielsalder_react_prod_ENDO_Qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999945 -0.004152 -0.005395 -0.008029 Ang= -1.21 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.237189052 A.U. after 15 cycles NFock= 15 Conv=0.54D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.016692550 -0.008380021 -0.002487990 2 8 0.017117120 0.007589615 -0.001350556 3 6 -0.022785677 -0.011807430 0.041934301 4 6 -0.029958159 0.011231417 0.061364682 5 8 0.039185608 -0.002078733 -0.008544531 6 6 0.003483778 -0.005618691 -0.018758567 7 6 0.037116546 0.018206994 0.055651874 8 6 0.044482595 -0.010867106 0.080394353 9 6 0.002784012 0.003794051 -0.017956788 10 1 -0.004508015 -0.008693273 0.005522478 11 1 -0.003913795 0.008620899 0.005978876 12 1 0.017047212 0.004710298 0.011688965 13 1 0.016812296 -0.004728824 0.007418441 14 6 0.008455866 -0.018752318 0.012704671 15 1 0.008549766 0.005821506 -0.011100859 16 1 -0.012685585 0.004649450 -0.002052845 17 6 0.000712923 0.019730105 0.015334906 18 1 0.008557701 -0.005549555 -0.011131723 19 1 -0.012969285 -0.003622571 -0.002341262 20 6 -0.076736142 0.019971143 -0.029309421 21 1 0.011652843 0.016531478 -0.069233385 22 6 -0.058934101 -0.034733875 -0.009292311 23 1 -0.010160058 -0.006024560 -0.114433310 ------------------------------------------------------------------- Cartesian Forces: Max 0.114433310 RMS 0.028763108 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037302107 RMS 0.009613755 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 LST/QST climbing along tangent vector Eigenvalues --- -0.04967 -0.01841 -0.00221 0.00118 0.00395 Eigenvalues --- 0.00781 0.01022 0.01327 0.01477 0.01658 Eigenvalues --- 0.01691 0.01912 0.02273 0.02613 0.02669 Eigenvalues --- 0.02949 0.03132 0.03345 0.03643 0.03756 Eigenvalues --- 0.03981 0.04180 0.04387 0.04617 0.05399 Eigenvalues --- 0.06112 0.06304 0.07840 0.07979 0.08690 Eigenvalues --- 0.11901 0.11980 0.12111 0.12537 0.12632 Eigenvalues --- 0.13851 0.15537 0.17581 0.19123 0.20778 Eigenvalues --- 0.22054 0.23760 0.24865 0.25106 0.25623 Eigenvalues --- 0.25662 0.26304 0.27619 0.28364 0.29625 Eigenvalues --- 0.29845 0.30022 0.30709 0.31095 0.31314 Eigenvalues --- 0.33474 0.34585 0.35563 0.35646 0.46010 Eigenvalues --- 0.56461 0.85385 0.864851000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R13 A50 D7 D93 A48 1 0.28587 -0.24736 -0.22017 -0.20194 -0.19825 A45 A49 D16 D42 R18 1 0.17973 -0.16916 -0.16726 0.16030 -0.15976 QST in optimization variable space. Eigenvectors 1 and 2 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.01431 -0.01431 0.09211 -0.01841 2 R2 0.00604 -0.00604 -0.00260 -0.04967 3 R3 0.00969 -0.00969 0.00255 -0.00221 4 R4 0.01547 -0.01547 0.00060 0.00118 5 R5 0.02087 -0.02087 0.00053 0.00395 6 R6 -0.04878 0.04878 0.00045 0.00781 7 R7 0.01936 -0.01936 -0.00324 0.01022 8 R8 0.02088 -0.02088 0.00287 0.01327 9 R9 0.00943 -0.00943 0.00333 0.01477 10 R10 0.01183 -0.01183 0.00303 0.01658 11 R11 -0.00456 0.00456 0.00532 0.01691 12 R12 -0.13713 0.13713 0.01007 0.01912 13 R13 -0.17679 0.17679 0.00392 0.02273 14 R14 0.01712 -0.01712 0.00151 0.02613 15 R15 0.01787 -0.01787 -0.00045 0.02669 16 R16 -0.00768 0.00768 -0.00398 0.02949 17 R17 -0.10514 0.10514 0.00039 0.03132 18 R18 -0.27568 0.27568 -0.00045 0.03345 19 R19 0.00889 -0.00889 0.00062 0.03643 20 R20 -0.21298 0.21298 -0.00171 0.03756 21 R21 -0.12328 0.12328 -0.00056 0.03981 22 R22 0.01744 -0.01744 -0.00041 0.04180 23 R23 0.01389 -0.01389 0.00456 0.04387 24 R24 -0.02406 0.02406 0.00298 0.04617 25 R25 0.01716 -0.01716 0.00827 0.05399 26 R26 0.01489 -0.01489 -0.00800 0.06112 27 R27 -0.04426 0.04426 -0.00989 0.06304 28 R28 -0.03764 0.03764 0.00129 0.07840 29 R29 -0.03460 0.03460 0.00092 0.07979 30 A1 -0.01976 0.01976 0.00033 0.08690 31 A2 0.02061 -0.02061 0.00138 0.11901 32 A3 -0.00075 0.00075 0.00346 0.11980 33 A4 -0.02238 0.02238 0.00136 0.12111 34 A5 0.02814 -0.02814 0.00177 0.12537 35 A6 -0.00143 0.00143 0.00084 0.12632 36 A7 -0.01517 0.01517 0.00003 0.13851 37 A8 -0.00071 0.00071 -0.00111 0.15537 38 A9 -0.00329 0.00329 0.00358 0.17581 39 A10 0.00421 -0.00421 -0.01591 0.19123 40 A11 0.00989 -0.00989 -0.02129 0.20778 41 A12 -0.00823 0.00823 -0.00113 0.22054 42 A13 0.03868 -0.03868 -0.00366 0.23760 43 A14 0.12346 -0.12346 -0.00226 0.24865 44 A15 -0.00170 0.00170 -0.00233 0.25106 45 A16 0.02719 -0.02719 0.00341 0.25623 46 A17 -0.06839 0.06839 -0.00046 0.25662 47 A18 -0.11616 0.11616 0.00855 0.26304 48 A19 0.02114 -0.02114 0.00920 0.27619 49 A20 -0.00532 0.00532 0.01516 0.28364 50 A21 0.03686 -0.03686 -0.00117 0.29625 51 A22 0.16374 -0.16374 -0.01397 0.29845 52 A23 -0.02350 0.02350 -0.00406 0.30022 53 A24 0.04058 -0.04058 0.00013 0.30709 54 A25 -0.06906 0.06906 -0.00311 0.31095 55 A26 -0.14879 0.14879 0.00610 0.31314 56 A27 -0.00676 0.00676 0.00271 0.33474 57 A28 0.00914 -0.00914 -0.00045 0.34585 58 A29 -0.00223 0.00223 -0.00582 0.35563 59 A30 0.00421 -0.00421 -0.00043 0.35646 60 A31 -0.01750 0.01750 -0.01788 0.46010 61 A32 0.01226 -0.01226 0.01066 0.56461 62 A33 -0.00129 0.00129 -0.00006 0.85385 63 A34 -0.00088 0.00088 0.00146 0.86485 64 A35 0.00284 -0.00284 0.000001000.00000 65 A36 0.00407 -0.00407 0.000001000.00000 66 A37 0.00077 -0.00077 0.000001000.00000 67 A38 -0.00181 0.00181 0.000001000.00000 68 A39 -0.00294 0.00294 0.000001000.00000 69 A40 0.00121 -0.00121 0.000001000.00000 70 A41 -0.00139 0.00139 0.000001000.00000 71 A42 -0.02210 0.02210 0.000001000.00000 72 A43 -0.01418 0.01418 0.000001000.00000 73 A44 -0.01201 0.01201 0.000001000.00000 74 A45 -0.03374 0.03374 0.000001000.00000 75 A46 0.03922 -0.03922 0.000001000.00000 76 A47 -0.02619 0.02619 0.000001000.00000 77 A48 0.05884 -0.05884 0.000001000.00000 78 A49 0.00893 -0.00893 0.000001000.00000 79 A50 0.07062 -0.07062 0.000001000.00000 80 A51 -0.03951 0.03951 0.000001000.00000 81 A52 0.02952 -0.02952 0.000001000.00000 82 A53 -0.00293 0.00293 0.000001000.00000 83 A54 0.01438 -0.01438 0.000001000.00000 84 A55 -0.09573 0.09573 0.000001000.00000 85 A56 0.02659 -0.02659 0.000001000.00000 86 A57 0.16719 -0.16719 0.000001000.00000 87 A58 0.06091 -0.06091 0.000001000.00000 88 A59 0.15554 -0.15554 0.000001000.00000 89 D1 0.00245 -0.00245 0.000001000.00000 90 D2 -0.00728 0.00728 0.000001000.00000 91 D3 -0.11827 0.11827 0.000001000.00000 92 D4 0.05038 -0.05038 0.000001000.00000 93 D5 -0.00846 0.00846 0.000001000.00000 94 D6 -0.10670 0.10670 0.000001000.00000 95 D7 0.06195 -0.06195 0.000001000.00000 96 D8 0.00311 -0.00311 0.000001000.00000 97 D9 -0.03879 0.03879 0.000001000.00000 98 D10 0.00827 -0.00827 0.000001000.00000 99 D11 0.15379 -0.15379 0.000001000.00000 100 D12 0.04739 -0.04739 0.000001000.00000 101 D13 -0.11980 0.11980 0.000001000.00000 102 D14 0.10081 -0.10081 0.000001000.00000 103 D15 -0.00559 0.00559 0.000001000.00000 104 D16 -0.17277 0.17277 0.000001000.00000 105 D17 -0.00291 0.00291 0.000001000.00000 106 D18 -0.00134 0.00134 0.000001000.00000 107 D19 0.06232 -0.06232 0.000001000.00000 108 D20 0.03363 -0.03363 0.000001000.00000 109 D21 -0.00941 0.00941 0.000001000.00000 110 D22 -0.00784 0.00784 0.000001000.00000 111 D23 0.05583 -0.05583 0.000001000.00000 112 D24 0.02713 -0.02713 0.000001000.00000 113 D25 0.00098 -0.00098 0.000001000.00000 114 D26 -0.00462 0.00462 0.000001000.00000 115 D27 0.00780 -0.00780 0.000001000.00000 116 D28 0.00219 -0.00219 0.000001000.00000 117 D29 -0.00841 0.00841 0.000001000.00000 118 D30 -0.00785 0.00785 0.000001000.00000 119 D31 -0.00558 0.00558 0.000001000.00000 120 D32 -0.01404 0.01404 0.000001000.00000 121 D33 -0.01348 0.01348 0.000001000.00000 122 D34 -0.01121 0.01121 0.000001000.00000 123 D35 0.00130 -0.00130 0.000001000.00000 124 D36 0.00186 -0.00186 0.000001000.00000 125 D37 0.00412 -0.00412 0.000001000.00000 126 D38 0.02774 -0.02774 0.000001000.00000 127 D39 0.02830 -0.02830 0.000001000.00000 128 D40 0.03056 -0.03056 0.000001000.00000 129 D41 0.05960 -0.05960 0.000001000.00000 130 D42 -0.13640 0.13640 0.000001000.00000 131 D43 -0.05069 0.05069 0.000001000.00000 132 D44 0.11454 -0.11454 0.000001000.00000 133 D45 -0.08146 0.08146 0.000001000.00000 134 D46 0.00424 -0.00424 0.000001000.00000 135 D47 0.08127 -0.08127 0.000001000.00000 136 D48 -0.11473 0.11473 0.000001000.00000 137 D49 -0.02902 0.02902 0.000001000.00000 138 D50 -0.06148 0.06148 0.000001000.00000 139 D51 -0.06517 0.06517 0.000001000.00000 140 D52 0.02435 -0.02435 0.000001000.00000 141 D53 0.02982 -0.02982 0.000001000.00000 142 D54 0.00482 -0.00482 0.000001000.00000 143 D55 0.01029 -0.01029 0.000001000.00000 144 D56 -0.05947 0.05947 0.000001000.00000 145 D57 -0.05399 0.05399 0.000001000.00000 146 D58 -0.01590 0.01590 0.000001000.00000 147 D59 -0.01042 0.01042 0.000001000.00000 148 D60 0.00846 -0.00846 0.000001000.00000 149 D61 -0.00086 0.00086 0.000001000.00000 150 D62 -0.00035 0.00035 0.000001000.00000 151 D63 0.01653 -0.01653 0.000001000.00000 152 D64 0.00721 -0.00721 0.000001000.00000 153 D65 0.00772 -0.00772 0.000001000.00000 154 D66 0.00054 -0.00054 0.000001000.00000 155 D67 -0.00879 0.00879 0.000001000.00000 156 D68 -0.00828 0.00828 0.000001000.00000 157 D69 -0.07273 0.07273 0.000001000.00000 158 D70 -0.08205 0.08205 0.000001000.00000 159 D71 -0.08154 0.08154 0.000001000.00000 160 D72 -0.08241 0.08241 0.000001000.00000 161 D73 0.02886 -0.02886 0.000001000.00000 162 D74 0.20170 -0.20170 0.000001000.00000 163 D75 -0.15329 0.15329 0.000001000.00000 164 D76 -0.04203 0.04203 0.000001000.00000 165 D77 0.13082 -0.13082 0.000001000.00000 166 D78 -0.10293 0.10293 0.000001000.00000 167 D79 0.00834 -0.00834 0.000001000.00000 168 D80 0.18119 -0.18119 0.000001000.00000 169 D81 0.10694 -0.10694 0.000001000.00000 170 D82 0.15306 -0.15306 0.000001000.00000 171 D83 0.00759 -0.00759 0.000001000.00000 172 D84 0.00932 -0.00932 0.000001000.00000 173 D85 0.00650 -0.00650 0.000001000.00000 174 D86 -0.00480 0.00480 0.000001000.00000 175 D87 -0.00306 0.00306 0.000001000.00000 176 D88 -0.00589 0.00589 0.000001000.00000 177 D89 -0.00446 0.00446 0.000001000.00000 178 D90 -0.00273 0.00273 0.000001000.00000 179 D91 -0.00556 0.00556 0.000001000.00000 180 D92 0.12488 -0.12488 0.000001000.00000 181 D93 0.18724 -0.18724 0.000001000.00000 182 D94 0.00136 -0.00136 0.000001000.00000 183 D95 -0.06524 0.06524 0.000001000.00000 184 D96 0.07782 -0.07782 0.000001000.00000 185 D97 0.01122 -0.01122 0.000001000.00000 186 D98 -0.12734 0.12734 0.000001000.00000 187 D99 -0.15479 0.15479 0.000001000.00000 188 D100 0.11751 -0.11751 0.000001000.00000 189 D101 0.14354 -0.14354 0.000001000.00000 190 D102 -0.02489 0.02489 0.000001000.00000 191 D103 -0.02098 0.02098 0.000001000.00000 192 D104 -0.04365 0.04365 0.000001000.00000 193 D105 -0.03974 0.03974 0.000001000.00000 194 D106 -0.15268 0.15268 0.000001000.00000 195 D107 -0.23125 0.23125 0.000001000.00000 RFO step: Lambda0=8.336106194D-02 Lambda=-4.98457635D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.443 Iteration 1 RMS(Cart)= 0.02410868 RMS(Int)= 0.00209992 Iteration 2 RMS(Cart)= 0.00129083 RMS(Int)= 0.00137489 Iteration 3 RMS(Cart)= 0.00000366 RMS(Int)= 0.00137488 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00137488 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27393 -0.00037 0.00000 0.00341 0.00341 2.27734 R2 2.28872 0.00007 0.00000 0.01084 0.01084 2.29956 R3 2.65120 -0.00320 0.00000 0.00506 0.00475 2.65595 R4 2.77071 -0.02154 0.00000 -0.05845 -0.05831 2.71240 R5 2.63243 -0.00354 0.00000 0.00093 0.00060 2.63303 R6 2.88533 -0.01487 0.00000 -0.00724 -0.00719 2.87814 R7 2.82459 0.00797 0.00000 0.00221 0.00162 2.82620 R8 2.49661 -0.01380 0.00000 0.00253 0.00292 2.49952 R9 2.04828 -0.01082 0.00000 -0.00210 -0.00210 2.04618 R10 2.07853 -0.00946 0.00000 0.00089 0.00081 2.07933 R11 2.94747 0.00316 0.00000 0.00335 0.00368 2.95115 R12 2.98333 0.03730 0.00000 0.01389 0.01153 2.99486 R13 2.54472 0.01862 0.00000 -0.15629 -0.15631 2.38840 R14 2.83968 0.00774 0.00000 0.01057 0.01147 2.85115 R15 2.06986 -0.01016 0.00000 -0.00237 -0.00248 2.06738 R16 2.94355 0.00319 0.00000 -0.00461 -0.00540 2.93815 R17 2.90903 0.03331 0.00000 -0.01073 -0.01068 2.89835 R18 2.75406 0.03053 0.00000 -0.03984 -0.03933 2.71473 R19 2.04923 -0.01079 0.00000 -0.00150 -0.00150 2.04772 R20 2.78162 0.01656 0.00000 -0.04051 -0.04027 2.74135 R21 2.67128 0.01019 0.00000 -0.07864 -0.07766 2.59362 R22 2.08241 -0.01515 0.00000 -0.00271 -0.00271 2.07970 R23 2.08927 -0.01366 0.00000 -0.00174 -0.00174 2.08753 R24 2.93463 0.01676 0.00000 -0.00187 -0.00258 2.93205 R25 2.08289 -0.01509 0.00000 -0.00269 -0.00269 2.08020 R26 2.08746 -0.01363 0.00000 -0.00222 -0.00222 2.08524 R27 2.08023 0.02532 0.00000 0.01527 0.01723 2.09746 R28 2.67356 0.02894 0.00000 0.00013 0.00086 2.67443 R29 2.05374 0.02322 0.00000 -0.00145 -0.00173 2.05201 A1 2.06478 0.02606 0.00000 0.00399 0.00367 2.06845 A2 2.33971 -0.01632 0.00000 0.00522 0.00490 2.34460 A3 1.87864 -0.00978 0.00000 -0.00890 -0.00871 1.86993 A4 2.06977 0.02584 0.00000 0.00373 0.00351 2.07328 A5 2.32629 -0.01587 0.00000 0.00222 0.00213 2.32842 A6 1.88320 -0.01070 0.00000 -0.00715 -0.00708 1.87612 A7 1.92419 0.01869 0.00000 0.00402 0.00389 1.92808 A8 1.99697 0.00416 0.00000 -0.00610 -0.00716 1.98981 A9 2.08588 0.00103 0.00000 0.00232 0.00285 2.08873 A10 2.19977 -0.00531 0.00000 0.00352 0.00402 2.20379 A11 1.95441 -0.00175 0.00000 0.00715 0.00746 1.96187 A12 1.85781 0.00012 0.00000 0.00058 0.00087 1.85868 A13 1.84480 -0.00057 0.00000 0.01685 0.01689 1.86168 A14 2.07553 -0.00770 0.00000 0.06733 0.06823 2.14376 A15 1.96415 0.00037 0.00000 -0.01874 -0.01934 1.94481 A16 1.96844 0.00087 0.00000 0.03243 0.03083 1.99927 A17 1.86590 0.00098 0.00000 -0.03963 -0.03904 1.82685 A18 2.26975 0.00777 0.00000 -0.06939 -0.07054 2.19921 A19 1.93541 -0.00210 0.00000 -0.00023 -0.00023 1.93519 A20 1.85187 -0.00028 0.00000 -0.00117 -0.00089 1.85098 A21 1.86012 0.00052 0.00000 0.02485 0.02391 1.88402 A22 2.00993 -0.01080 0.00000 0.03282 0.03229 2.04222 A23 1.99708 0.00201 0.00000 -0.00191 -0.00214 1.99494 A24 1.92743 -0.00252 0.00000 0.00075 0.00052 1.92795 A25 1.88535 0.00246 0.00000 -0.02073 -0.01985 1.86550 A26 2.34236 0.01135 0.00000 -0.02760 -0.02725 2.31511 A27 2.01794 0.00614 0.00000 0.00904 0.00935 2.02729 A28 2.18589 -0.00603 0.00000 -0.00514 -0.00529 2.18060 A29 2.07891 -0.00021 0.00000 -0.00405 -0.00422 2.07470 A30 1.89975 -0.00043 0.00000 0.00035 0.00049 1.90024 A31 1.92655 0.00084 0.00000 0.00241 0.00269 1.92924 A32 1.89734 -0.00062 0.00000 -0.00431 -0.00504 1.89230 A33 1.88553 0.00002 0.00000 0.00122 0.00109 1.88663 A34 1.93494 0.00401 0.00000 -0.00009 0.00008 1.93503 A35 1.91979 -0.00375 0.00000 0.00050 0.00076 1.92056 A36 1.92167 0.00075 0.00000 0.01067 0.01120 1.93287 A37 1.90437 -0.00033 0.00000 0.00233 0.00221 1.90659 A38 1.89426 -0.00074 0.00000 -0.01508 -0.01531 1.87895 A39 1.93298 0.00426 0.00000 -0.00063 -0.00133 1.93166 A40 1.92240 -0.00419 0.00000 -0.00036 0.00003 1.92243 A41 1.88735 0.00017 0.00000 0.00263 0.00271 1.89006 A42 2.41622 0.00400 0.00000 -0.03335 -0.03798 2.37824 A43 1.43631 0.01239 0.00000 0.02447 0.02804 1.46436 A44 1.90998 0.00206 0.00000 0.02475 0.02435 1.93433 A45 0.99561 -0.00639 0.00000 -0.08265 -0.08092 0.91468 A46 1.95534 -0.00624 0.00000 0.01417 0.01455 1.96988 A47 3.34629 0.01445 0.00000 0.04921 0.05240 3.39869 A48 3.01151 -0.00835 0.00000 0.04832 0.04156 3.05307 A49 1.39010 0.00572 0.00000 0.06835 0.06721 1.45731 A50 2.20219 -0.00371 0.00000 0.10962 0.10924 2.31142 A51 2.49522 0.00721 0.00000 0.02649 0.02421 2.51943 A52 1.82853 -0.00035 0.00000 -0.01299 -0.01302 1.81551 A53 1.40568 0.01239 0.00000 0.01894 0.01990 1.42558 A54 1.95804 -0.00707 0.00000 -0.00929 -0.01015 1.94790 A55 1.13024 -0.00047 0.00000 -0.01605 -0.01576 1.11448 A56 3.23421 0.01204 0.00000 0.00595 0.00688 3.24109 A57 2.85600 -0.01620 0.00000 -0.00153 -0.00161 2.85439 A58 1.27105 0.00047 0.00000 0.01039 0.01029 1.28134 A59 2.02334 -0.01196 0.00000 0.02175 0.02177 2.04511 D1 -3.14082 -0.00050 0.00000 0.01887 0.01880 -3.12202 D2 0.01026 0.00342 0.00000 -0.00823 -0.00923 0.00103 D3 0.08516 0.00727 0.00000 -0.13427 -0.12964 -0.04448 D4 -0.11486 -0.00536 0.00000 0.03319 0.02747 -0.08739 D5 -3.12637 0.00300 0.00000 -0.01513 -0.01409 -3.14045 D6 -3.06806 0.00282 0.00000 -0.10109 -0.09523 3.11989 D7 3.01511 -0.00980 0.00000 0.06637 0.06187 3.07698 D8 0.00360 -0.00145 0.00000 0.01804 0.02032 0.02391 D9 -3.07807 0.00466 0.00000 0.00884 0.00967 -3.06841 D10 -0.01919 -0.00398 0.00000 -0.00374 -0.00417 -0.02337 D11 -0.14574 -0.01033 0.00000 0.09837 0.09921 -0.04653 D12 3.06239 -0.00485 0.00000 -0.00095 -0.00107 3.06132 D13 0.20638 0.01135 0.00000 0.00058 0.00054 0.20693 D14 3.09568 -0.00279 0.00000 0.11357 0.11595 -3.07156 D15 0.02062 0.00269 0.00000 0.01425 0.01567 0.03629 D16 -2.83538 0.01889 0.00000 0.01578 0.01728 -2.81811 D17 -3.11138 -0.00421 0.00000 -0.02807 -0.02866 -3.14005 D18 1.01854 -0.00367 0.00000 -0.00958 -0.00980 1.00873 D19 -0.96154 -0.00457 0.00000 0.02745 0.02653 -0.93502 D20 -1.74531 -0.00626 0.00000 0.01304 0.01351 -1.73179 D21 0.06390 -0.00040 0.00000 -0.02040 -0.02079 0.04311 D22 -2.08937 0.00015 0.00000 -0.00192 -0.00193 -2.09130 D23 2.21374 -0.00075 0.00000 0.03512 0.03440 2.24814 D24 1.42998 -0.00244 0.00000 0.02071 0.02138 1.45136 D25 0.00031 -0.00003 0.00000 -0.00008 0.00000 0.00031 D26 -3.10894 0.00379 0.00000 0.00551 0.00547 -3.10346 D27 3.10565 -0.00398 0.00000 -0.00838 -0.00853 3.09712 D28 -0.00361 -0.00015 0.00000 -0.00278 -0.00306 -0.00666 D29 -0.95898 0.00686 0.00000 0.00517 0.00445 -0.95453 D30 -3.08385 0.00132 0.00000 -0.00232 -0.00254 -3.08639 D31 1.14644 0.00172 0.00000 0.00178 0.00161 1.14805 D32 -3.10615 0.00873 0.00000 0.00750 0.00648 -3.09967 D33 1.05217 0.00319 0.00000 0.00002 -0.00051 1.05165 D34 -1.00073 0.00359 0.00000 0.00411 0.00364 -0.99708 D35 1.00658 0.00670 0.00000 0.00689 0.00674 1.01333 D36 -1.11829 0.00116 0.00000 -0.00059 -0.00025 -1.11853 D37 3.11200 0.00156 0.00000 0.00351 0.00391 3.11591 D38 1.74726 0.00488 0.00000 0.02308 0.02224 1.76951 D39 -0.37761 -0.00067 0.00000 0.01560 0.01525 -0.36235 D40 -2.43050 -0.00027 0.00000 0.01969 0.01941 -2.41109 D41 -2.25674 -0.00556 0.00000 0.10700 0.10356 -2.15318 D42 -2.01988 0.01087 0.00000 -0.07866 -0.07944 -2.09932 D43 0.95601 -0.00145 0.00000 -0.01442 -0.01386 0.94214 D44 -0.11582 -0.00759 0.00000 0.14688 0.14506 0.02923 D45 0.12104 0.00884 0.00000 -0.03878 -0.03795 0.08309 D46 3.09692 -0.00348 0.00000 0.02546 0.02763 3.12455 D47 2.05200 -0.00586 0.00000 0.11601 0.11229 2.16429 D48 2.28886 0.01057 0.00000 -0.06965 -0.07072 2.21814 D49 -1.01844 -0.00175 0.00000 -0.00541 -0.00513 -1.02358 D50 1.43498 0.00838 0.00000 -0.03985 -0.04047 1.39451 D51 -1.22626 0.00836 0.00000 -0.04062 -0.03975 -1.26601 D52 3.07139 0.00181 0.00000 0.00320 0.00277 3.07416 D53 -0.10043 -0.00189 0.00000 -0.00208 -0.00240 -0.10283 D54 -1.03344 0.00282 0.00000 -0.00008 -0.00061 -1.03404 D55 2.07792 -0.00088 0.00000 -0.00535 -0.00577 2.07215 D56 0.97294 0.00573 0.00000 -0.01287 -0.01274 0.96019 D57 -2.19889 0.00203 0.00000 -0.01814 -0.01791 -2.21680 D58 1.75253 0.00648 0.00000 0.00081 0.00088 1.75341 D59 -1.41929 0.00278 0.00000 -0.00446 -0.00429 -1.42358 D60 3.07890 -0.00145 0.00000 -0.00455 -0.00479 3.07411 D61 -1.13762 -0.00119 0.00000 -0.00142 -0.00157 -1.13919 D62 0.96951 -0.00569 0.00000 -0.00206 -0.00217 0.96733 D63 -1.06453 -0.00303 0.00000 -0.00688 -0.00707 -1.07160 D64 1.00213 -0.00278 0.00000 -0.00376 -0.00385 0.99828 D65 3.10926 -0.00727 0.00000 -0.00440 -0.00445 3.10481 D66 1.08980 -0.00305 0.00000 -0.02296 -0.02260 1.06719 D67 -3.12672 -0.00279 0.00000 -0.01983 -0.01938 3.13708 D68 -1.01960 -0.00729 0.00000 -0.02047 -0.01999 -1.03958 D69 0.39250 0.00161 0.00000 -0.02640 -0.02650 0.36600 D70 2.45917 0.00187 0.00000 -0.02327 -0.02328 2.43589 D71 -1.71689 -0.00263 0.00000 -0.02391 -0.02388 -1.74078 D72 2.29464 0.00830 0.00000 -0.08160 -0.08314 2.21151 D73 -0.91643 0.00277 0.00000 0.02217 0.02156 -0.89487 D74 1.90905 -0.01659 0.00000 0.02208 0.02243 1.93147 D75 0.19106 0.01194 0.00000 -0.09686 -0.09801 0.09304 D76 -3.02002 0.00641 0.00000 0.00691 0.00668 -3.01334 D77 -0.19454 -0.01295 0.00000 0.00683 0.00755 -0.18699 D78 -2.00492 0.00938 0.00000 -0.08057 -0.08217 -2.08709 D79 1.06719 0.00385 0.00000 0.02320 0.02253 1.08972 D80 -2.39051 -0.01550 0.00000 0.02312 0.02339 -2.36712 D81 -1.52398 -0.01290 0.00000 -0.00532 -0.00467 -1.52865 D82 1.13211 -0.01356 0.00000 0.00992 0.01063 1.14273 D83 -0.01409 -0.00113 0.00000 -0.00659 -0.00657 -0.02066 D84 2.09369 0.00173 0.00000 0.00294 0.00279 2.09648 D85 -2.10250 0.00195 0.00000 0.00558 0.00534 -2.09716 D86 -2.10168 -0.00265 0.00000 -0.00424 -0.00405 -2.10573 D87 0.00609 0.00022 0.00000 0.00529 0.00531 0.01140 D88 2.09309 0.00044 0.00000 0.00793 0.00785 2.10095 D89 2.09720 -0.00279 0.00000 -0.00603 -0.00596 2.09124 D90 -2.07821 0.00007 0.00000 0.00351 0.00340 -2.07481 D91 0.00879 0.00029 0.00000 0.00614 0.00595 0.01474 D92 2.98385 -0.00984 0.00000 0.11688 0.12031 3.10416 D93 2.87634 -0.01645 0.00000 0.14089 0.14573 3.02206 D94 -0.01442 -0.00089 0.00000 -0.01949 -0.02199 -0.03641 D95 -3.11276 0.00213 0.00000 -0.08569 -0.08640 3.08403 D96 3.07714 -0.00359 0.00000 0.06350 0.06227 3.13940 D97 -0.02120 -0.00057 0.00000 -0.00270 -0.00214 -0.02334 D98 -2.97786 0.00928 0.00000 -0.08902 -0.09043 -3.06829 D99 -2.96114 0.01057 0.00000 -0.09457 -0.09632 -3.05746 D100 2.99688 -0.00943 0.00000 0.09145 0.09282 3.08970 D101 2.97262 -0.01050 0.00000 0.09319 0.09301 3.06563 D102 0.05415 0.00234 0.00000 0.03164 0.03337 0.08752 D103 -0.00234 -0.00065 0.00000 0.03696 0.03852 0.03618 D104 0.12559 0.00638 0.00000 0.03215 0.03161 0.15719 D105 0.06910 0.00339 0.00000 0.03747 0.03675 0.10585 D106 -2.90987 0.01172 0.00000 -0.06930 -0.06820 -2.97807 D107 -2.75942 0.01930 0.00000 -0.07096 -0.07046 -2.82988 Item Value Threshold Converged? Maximum Force 0.037302 0.000450 NO RMS Force 0.009614 0.000300 NO Maximum Displacement 0.190237 0.001800 NO RMS Displacement 0.024585 0.001200 NO Predicted change in Energy= 1.851614D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.065145 0.921047 -0.773604 2 8 0 0.327927 5.377504 -0.826059 3 6 0 0.800612 4.261221 -0.719921 4 6 0 0.647273 1.968337 -0.644703 5 8 0 -0.061956 3.155600 -0.814402 6 6 0 4.441246 3.727468 -1.327934 7 6 0 3.569260 4.361906 -0.291674 8 6 0 3.527059 1.766013 -0.278072 9 6 0 4.415986 2.405070 -1.316237 10 1 0 5.047352 4.350864 -1.973263 11 1 0 5.004060 1.767368 -1.965631 12 1 0 3.518236 0.677671 -0.388954 13 1 0 3.608947 5.460993 -0.325856 14 6 0 4.047692 2.264643 1.099508 15 1 0 3.386282 1.879997 1.890551 16 1 0 5.067150 1.883931 1.289420 17 6 0 4.052879 3.816175 1.089319 18 1 0 3.402120 4.212250 1.883920 19 1 0 5.075701 4.193947 1.258882 20 6 0 2.119896 3.749164 -0.480148 21 1 0 2.418255 4.816000 -0.549350 22 6 0 2.113129 2.334212 -0.452165 23 1 0 2.245614 1.290256 -0.719998 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.464507 0.000000 3 C 3.420608 1.216875 0.000000 4 C 1.205117 3.428891 2.299236 0.000000 5 O 2.238537 2.255882 1.405471 1.393340 0.000000 6 C 5.228149 4.460257 3.729449 4.237402 4.568323 7 C 4.934632 3.438495 2.803381 3.793653 3.861884 8 C 3.597829 4.855678 3.722204 2.910072 3.885824 9 C 4.628886 5.078176 4.107531 3.852906 4.568051 10 H 6.166460 4.964176 4.428736 5.177085 5.373700 11 H 5.150735 6.016471 5.043815 4.557064 5.377456 12 H 3.482962 5.697154 4.509639 3.158109 4.374804 13 H 5.776688 3.319980 3.079202 4.590405 4.362229 14 C 4.601574 5.218656 4.223763 3.833134 4.620180 15 H 4.364317 5.382013 4.378411 3.733294 4.564458 16 H 5.495750 6.256240 5.281316 4.825274 5.687788 17 C 5.268233 4.470088 3.748154 4.244937 4.581744 18 H 5.387936 4.260571 3.681063 4.360993 4.516333 19 H 6.320487 5.318755 4.711324 5.309233 5.636683 20 C 3.508044 2.445874 1.435341 2.316688 2.285722 21 H 4.556104 2.182046 1.718617 3.354796 2.996436 22 C 2.508904 3.548009 2.346860 1.523046 2.353059 23 H 2.212156 4.516013 3.303734 1.737860 2.968720 6 7 8 9 10 6 C 0.000000 7 C 1.495562 0.000000 8 C 2.405255 2.596271 0.000000 9 C 1.322691 2.365561 1.508764 0.000000 10 H 1.082792 2.238888 3.444767 2.148587 0.000000 11 H 2.136681 3.404762 2.242630 1.083608 2.583870 12 H 3.321881 3.685872 1.094012 2.156319 4.282591 13 H 2.168409 1.100335 3.696196 3.312225 2.452621 14 C 2.861331 2.561795 1.554804 2.447689 3.846240 15 H 3.858075 3.309903 2.176175 3.408735 4.877848 16 H 3.262043 3.299074 2.200640 2.735881 4.090386 17 C 2.449859 1.561682 2.519803 2.812430 3.264089 18 H 3.410396 2.187131 3.267092 3.812457 4.195696 19 H 2.704026 2.168364 3.264259 3.204145 3.236077 20 C 2.471412 1.584812 2.440047 2.788846 3.340874 21 H 2.425611 1.263888 3.256603 3.223605 3.025894 22 C 2.851011 2.501523 1.533740 2.460649 3.871730 23 H 3.336224 3.372022 1.436574 2.511737 4.334483 11 12 13 14 15 11 H 0.000000 12 H 2.425082 0.000000 13 H 4.275286 4.784599 0.000000 14 C 3.249153 2.239268 3.527154 0.000000 15 H 4.183303 2.580531 4.217295 1.100530 0.000000 16 H 3.257748 2.582854 4.186986 1.104673 1.785130 17 C 3.799351 3.510177 2.214774 1.551574 2.198889 18 H 4.833497 4.203889 2.546615 2.196642 2.332316 19 H 4.036199 4.183929 2.503631 2.191898 2.933856 20 C 3.801654 3.376054 2.274079 2.900950 3.273795 21 H 4.241037 4.285027 1.372484 3.447205 3.938313 22 C 3.312005 2.173120 3.468456 2.480940 2.704727 23 H 3.064027 1.450661 4.405573 2.739985 2.909276 16 17 18 19 20 16 H 0.000000 17 C 2.191427 0.000000 18 H 2.923495 1.100797 0.000000 19 H 2.310234 1.103462 1.786584 0.000000 20 C 3.911108 2.490811 2.728985 3.458156 0.000000 21 H 4.358297 2.521286 2.693196 3.273939 1.109931 22 C 3.458628 2.887043 3.262792 3.893987 1.415245 23 H 3.514438 3.594455 4.081169 4.511850 2.473775 21 22 23 21 H 0.000000 22 C 2.502363 0.000000 23 H 3.534091 1.085879 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.302652 2.164153 0.016864 2 8 0 -2.050701 -2.293139 -0.012862 3 6 0 -1.567341 -1.176432 -0.002254 4 6 0 -1.706343 1.118326 -0.037607 5 8 0 -2.433698 -0.070068 -0.029287 6 6 0 1.909328 -0.676409 1.251356 7 6 0 1.233526 -1.277381 0.060210 8 6 0 1.192924 1.318022 0.113699 9 6 0 1.885780 0.645891 1.273251 10 1 0 2.392848 -1.320512 1.975081 11 1 0 2.350129 1.262335 2.033898 12 1 0 1.164131 2.402823 0.252404 13 1 0 1.267197 -2.377163 0.069366 14 6 0 1.947986 0.856208 -1.164592 15 1 0 1.435783 1.266026 -2.048257 16 1 0 2.984740 1.237563 -1.161345 17 6 0 1.952167 -0.694999 -1.198058 18 1 0 1.451511 -1.065529 -2.105695 19 1 0 2.989079 -1.072409 -1.195904 20 6 0 -0.226737 -0.663721 0.008399 21 1 0 0.055398 -1.733414 0.098416 22 6 0 -0.229268 0.751473 0.020168 23 1 0 -0.146533 1.786835 0.336888 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3071804 0.7746592 0.5907184 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 819.0546578529 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.72D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\final project\Dielsalder_react_prod_ENDO_Qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 -0.004152 0.001111 -0.006357 Ang= -0.88 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.218515943 A.U. after 15 cycles NFock= 15 Conv=0.78D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.015116637 -0.010416745 -0.001636062 2 8 0.016362811 0.009775850 0.000907178 3 6 -0.018668265 -0.011178361 0.019271789 4 6 -0.025068623 0.009467662 0.054191652 5 8 0.038107639 -0.004495710 -0.001839166 6 6 0.001797844 -0.009315407 -0.018128270 7 6 0.040299583 0.022588017 0.038826537 8 6 0.046648073 -0.017207015 0.078653943 9 6 -0.000101430 0.005368464 -0.019157970 10 1 -0.004161669 -0.008660200 0.004872585 11 1 -0.003849579 0.008037125 0.005694262 12 1 0.019763212 0.002856803 0.011006540 13 1 0.017115727 -0.002880604 0.005196608 14 6 0.009687296 -0.018199284 0.012686198 15 1 0.008057773 0.005716452 -0.010873426 16 1 -0.011741636 0.004795922 -0.002092575 17 6 -0.001181243 0.020628314 0.015188740 18 1 0.007995016 -0.005022648 -0.010814464 19 1 -0.012559305 -0.003686604 -0.002242487 20 6 -0.087579882 0.000735958 -0.040516945 21 1 0.018188388 0.023314264 -0.031424860 22 6 -0.065695615 -0.014690703 0.001279907 23 1 -0.008532753 -0.007531550 -0.109049715 ------------------------------------------------------------------- Cartesian Forces: Max 0.109049715 RMS 0.027081830 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042459788 RMS 0.009378279 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.04957 -0.04500 -0.00273 0.00119 0.00398 Eigenvalues --- 0.00780 0.01078 0.01342 0.01534 0.01684 Eigenvalues --- 0.01799 0.02176 0.02287 0.02636 0.02780 Eigenvalues --- 0.03083 0.03119 0.03347 0.03636 0.03757 Eigenvalues --- 0.03981 0.04179 0.04399 0.04754 0.05827 Eigenvalues --- 0.06074 0.06477 0.07841 0.07999 0.08647 Eigenvalues --- 0.11596 0.11967 0.12084 0.12537 0.12621 Eigenvalues --- 0.13577 0.15420 0.17427 0.19436 0.20687 Eigenvalues --- 0.22038 0.23687 0.24832 0.25056 0.25419 Eigenvalues --- 0.25606 0.26332 0.27660 0.28384 0.29626 Eigenvalues --- 0.29951 0.30048 0.30709 0.30996 0.31273 Eigenvalues --- 0.33398 0.34542 0.35571 0.35646 0.45995 Eigenvalues --- 0.56471 0.85377 0.864961000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R13 D7 D93 A50 D16 1 0.23407 -0.21359 -0.20379 -0.20260 -0.19632 R18 A59 A57 A48 D105 1 -0.19238 0.17904 0.17210 -0.16822 -0.16160 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.01762 0.01320 -0.02702 -0.04957 2 R2 -0.00016 -0.01543 0.03941 -0.04500 3 R3 0.01306 -0.02508 0.00230 -0.00273 4 R4 0.06872 0.11267 0.00105 0.00119 5 R5 0.03155 0.01199 0.00098 0.00398 6 R6 -0.06514 -0.10999 0.00004 0.00780 7 R7 0.03105 0.01901 0.00724 0.01078 8 R8 0.03193 -0.00499 0.00589 0.01342 9 R9 0.01512 0.00125 -0.00192 0.01534 10 R10 0.01829 -0.00792 0.01014 0.01684 11 R11 -0.01183 -0.00832 0.00604 0.01799 12 R12 -0.17935 -0.08798 0.02117 0.02176 13 R13 -0.07548 0.23407 0.01606 0.02287 14 R14 0.01417 -0.02524 0.00287 0.02636 15 R15 0.02773 0.00480 0.01436 0.02780 16 R16 -0.00418 0.00917 -0.01830 0.03083 17 R17 -0.10310 0.09401 -0.00083 0.03119 18 R18 -0.32101 -0.19238 0.00330 0.03347 19 R19 0.01387 -0.00128 0.00394 0.03636 20 R20 -0.22045 -0.08351 0.00034 0.03757 21 R21 -0.07829 0.09962 0.00015 0.03981 22 R22 0.02700 0.00036 -0.00303 0.04179 23 R23 0.02117 -0.00238 0.00938 0.04399 24 R24 -0.03215 0.00429 -0.01104 0.04754 25 R25 0.02658 -0.00055 0.03397 0.05827 26 R26 0.02298 0.00198 0.03350 0.06074 27 R27 -0.07176 -0.04908 0.01476 0.06477 28 R28 -0.06200 0.00836 0.00551 0.07841 29 R29 -0.04371 0.00686 0.00842 0.07999 30 A1 -0.03007 -0.00220 -0.00080 0.08647 31 A2 0.02642 -0.00968 0.00145 0.11596 32 A3 0.00392 0.01392 0.00521 0.11967 33 A4 -0.03226 -0.00464 -0.00032 0.12084 34 A5 0.04057 0.01607 0.00723 0.12537 35 A6 0.00044 -0.00290 0.00454 0.12621 36 A7 -0.02401 0.00134 -0.00272 0.13577 37 A8 0.00825 0.03038 -0.00252 0.15420 38 A9 -0.00868 -0.01247 0.00763 0.17427 39 A10 0.00110 -0.01792 -0.03716 0.19436 40 A11 0.01215 -0.03300 -0.05137 0.20687 41 A12 -0.01599 -0.00544 -0.00005 0.22038 42 A13 0.01499 0.02188 -0.00156 0.23687 43 A14 0.08580 -0.08635 -0.00483 0.24832 44 A15 0.01229 0.04462 -0.00480 0.25056 45 A16 0.00263 -0.04186 -0.00884 0.25419 46 A17 -0.03002 0.01846 0.00576 0.25606 47 A18 -0.06920 0.10038 0.02371 0.26332 48 A19 0.03288 0.01941 0.01904 0.27660 49 A20 -0.01047 0.01587 0.03829 0.28384 50 A21 0.00271 -0.01926 -0.00143 0.29626 51 A22 0.17022 0.06867 -0.03214 0.29951 52 A23 -0.02977 -0.02772 -0.02589 0.30048 53 A24 0.05608 0.04564 0.00071 0.30709 54 A25 -0.05531 -0.03719 -0.00033 0.30996 55 A26 -0.15597 -0.09419 0.01289 0.31273 56 A27 -0.01903 -0.02514 0.00218 0.33398 57 A28 0.01823 0.01618 -0.00344 0.34542 58 A29 0.00120 0.00887 -0.01240 0.35571 59 A30 0.00484 0.00741 -0.00077 0.35646 60 A31 -0.02885 -0.03979 -0.03684 0.45995 61 A32 0.02596 0.03025 0.01862 0.56471 62 A33 -0.00191 0.00208 0.00070 0.85377 63 A34 -0.00369 -0.00038 0.00632 0.86496 64 A35 0.00309 -0.00024 0.000001000.00000 65 A36 -0.00387 -0.02942 0.000001000.00000 66 A37 -0.00091 -0.00651 0.000001000.00000 67 A38 0.01041 0.04027 0.000001000.00000 68 A39 -0.00304 0.00635 0.000001000.00000 69 A40 0.00203 -0.00612 0.000001000.00000 70 A41 -0.00429 -0.00318 0.000001000.00000 71 A42 -0.00180 0.09383 0.000001000.00000 72 A43 -0.03345 -0.04573 0.000001000.00000 73 A44 -0.03536 -0.09081 0.000001000.00000 74 A45 0.02949 0.14531 0.000001000.00000 75 A46 0.03682 -0.00328 0.000001000.00000 76 A47 -0.06882 -0.13654 0.000001000.00000 77 A48 0.04785 -0.16822 0.000001000.00000 78 A49 -0.04896 -0.13607 0.000001000.00000 79 A50 -0.00660 -0.20260 0.000001000.00000 80 A51 -0.09117 -0.08321 0.000001000.00000 81 A52 0.05615 0.07993 0.000001000.00000 82 A53 -0.00989 0.03038 0.000001000.00000 83 A54 0.03451 0.00372 0.000001000.00000 84 A55 -0.11838 -0.13393 0.000001000.00000 85 A56 0.04626 0.11032 0.000001000.00000 86 A57 0.22842 0.17210 0.000001000.00000 87 A58 0.08250 0.12611 0.000001000.00000 88 A59 0.19630 0.17904 0.000001000.00000 89 D1 -0.01429 -0.06807 0.000001000.00000 90 D2 -0.00156 0.02579 0.000001000.00000 91 D3 -0.01201 0.06076 0.000001000.00000 92 D4 0.04570 -0.09808 0.000001000.00000 93 D5 -0.00214 0.07014 0.000001000.00000 94 D6 -0.02668 -0.05474 0.000001000.00000 95 D7 0.03103 -0.21359 0.000001000.00000 96 D8 -0.01681 -0.04536 0.000001000.00000 97 D9 -0.06376 -0.07755 0.000001000.00000 98 D10 0.01742 -0.00018 0.000001000.00000 99 D11 0.09000 0.04407 0.000001000.00000 100 D12 0.06693 0.06724 0.000001000.00000 101 D13 -0.16149 -0.10485 0.000001000.00000 102 D14 -0.00157 -0.04739 0.000001000.00000 103 D15 -0.02464 -0.02422 0.000001000.00000 104 D16 -0.25306 -0.19632 0.000001000.00000 105 D17 0.01943 0.04658 0.000001000.00000 106 D18 0.00752 0.01498 0.000001000.00000 107 D19 0.04195 -0.01304 0.000001000.00000 108 D20 0.02747 -0.03352 0.000001000.00000 109 D21 0.00284 0.04732 0.000001000.00000 110 D22 -0.00907 0.01572 0.000001000.00000 111 D23 0.02536 -0.01230 0.000001000.00000 112 D24 0.01088 -0.03278 0.000001000.00000 113 D25 0.00120 -0.00001 0.000001000.00000 114 D26 -0.01156 0.00273 0.000001000.00000 115 D27 0.01882 -0.00054 0.000001000.00000 116 D28 0.00607 0.00221 0.000001000.00000 117 D29 -0.01504 -0.01522 0.000001000.00000 118 D30 -0.00811 0.00031 0.000001000.00000 119 D31 -0.00834 -0.01487 0.000001000.00000 120 D32 -0.02696 0.00201 0.000001000.00000 121 D33 -0.02003 0.01754 0.000001000.00000 122 D34 -0.02025 0.00236 0.000001000.00000 123 D35 -0.01772 0.01502 0.000001000.00000 124 D36 -0.01079 0.03054 0.000001000.00000 125 D37 -0.01101 0.01537 0.000001000.00000 126 D38 0.01095 -0.02155 0.000001000.00000 127 D39 0.01789 -0.00603 0.000001000.00000 128 D40 0.01766 -0.02121 0.000001000.00000 129 D41 -0.03109 -0.04714 0.000001000.00000 130 D42 -0.10496 0.14600 0.000001000.00000 131 D43 -0.04244 -0.05819 0.000001000.00000 132 D44 -0.00203 -0.10182 0.000001000.00000 133 D45 -0.07591 0.09133 0.000001000.00000 134 D46 -0.01338 -0.11286 0.000001000.00000 135 D47 -0.00627 -0.05798 0.000001000.00000 136 D48 -0.08015 0.13517 0.000001000.00000 137 D49 -0.01762 -0.06902 0.000001000.00000 138 D50 -0.05853 0.12911 0.000001000.00000 139 D51 -0.05775 0.10833 0.000001000.00000 140 D52 0.03286 0.03813 0.000001000.00000 141 D53 0.04523 0.03579 0.000001000.00000 142 D54 0.00938 0.02635 0.000001000.00000 143 D55 0.02175 0.02400 0.000001000.00000 144 D56 -0.05794 -0.01754 0.000001000.00000 145 D57 -0.04557 -0.01988 0.000001000.00000 146 D58 -0.02462 -0.01964 0.000001000.00000 147 D59 -0.01225 -0.02198 0.000001000.00000 148 D60 0.01621 -0.00491 0.000001000.00000 149 D61 -0.00028 -0.02144 0.000001000.00000 150 D62 0.00237 -0.02684 0.000001000.00000 151 D63 0.03157 0.01362 0.000001000.00000 152 D64 0.01507 -0.00291 0.000001000.00000 153 D65 0.01772 -0.00831 0.000001000.00000 154 D66 0.04341 0.02670 0.000001000.00000 155 D67 0.02691 0.01017 0.000001000.00000 156 D68 0.02956 0.00477 0.000001000.00000 157 D69 -0.04788 -0.00369 0.000001000.00000 158 D70 -0.06438 -0.02022 0.000001000.00000 159 D71 -0.06173 -0.02562 0.000001000.00000 160 D72 -0.01689 -0.02442 0.000001000.00000 161 D73 0.00718 -0.04926 0.000001000.00000 162 D74 0.24605 0.12074 0.000001000.00000 163 D75 -0.09303 -0.06374 0.000001000.00000 164 D76 -0.06896 -0.08857 0.000001000.00000 165 D77 0.16991 0.08142 0.000001000.00000 166 D78 -0.05461 -0.03336 0.000001000.00000 167 D79 -0.03054 -0.05819 0.000001000.00000 168 D80 0.20833 0.11181 0.000001000.00000 169 D81 0.16389 0.10188 0.000001000.00000 170 D82 0.18864 0.08507 0.000001000.00000 171 D83 0.01687 0.04805 0.000001000.00000 172 D84 0.01107 0.02433 0.000001000.00000 173 D85 0.00510 0.02049 0.000001000.00000 174 D86 -0.00311 0.02026 0.000001000.00000 175 D87 -0.00891 -0.00347 0.000001000.00000 176 D88 -0.01488 -0.00731 0.000001000.00000 177 D89 -0.00038 0.01806 0.000001000.00000 178 D90 -0.00618 -0.00566 0.000001000.00000 179 D91 -0.01215 -0.00951 0.000001000.00000 180 D92 0.05112 -0.13070 0.000001000.00000 181 D93 0.12350 -0.20379 0.000001000.00000 182 D94 0.02511 0.04241 0.000001000.00000 183 D95 0.00767 0.05445 0.000001000.00000 184 D96 0.03310 0.04604 0.000001000.00000 185 D97 0.01566 0.05807 0.000001000.00000 186 D98 -0.07599 -0.00093 0.000001000.00000 187 D99 -0.10575 0.00669 0.000001000.00000 188 D100 0.06535 -0.04901 0.000001000.00000 189 D101 0.09948 -0.02725 0.000001000.00000 190 D102 -0.06537 -0.13843 0.000001000.00000 191 D103 -0.05661 -0.15326 0.000001000.00000 192 D104 -0.09848 -0.14676 0.000001000.00000 193 D105 -0.08972 -0.16160 0.000001000.00000 194 D106 -0.12964 -0.06487 0.000001000.00000 195 D107 -0.23777 -0.11304 0.000001000.00000 RFO step: Lambda0=1.188131620D-02 Lambda=-9.31462711D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.382 Iteration 1 RMS(Cart)= 0.02220718 RMS(Int)= 0.00173460 Iteration 2 RMS(Cart)= 0.00097346 RMS(Int)= 0.00077362 Iteration 3 RMS(Cart)= 0.00000497 RMS(Int)= 0.00077359 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00077359 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27734 0.00193 0.00000 -0.00381 -0.00381 2.27353 R2 2.29956 0.00253 0.00000 -0.00771 -0.00771 2.29185 R3 2.65595 -0.00141 0.00000 -0.01812 -0.01783 2.63813 R4 2.71240 -0.02271 0.00000 0.01917 0.01910 2.73150 R5 2.63303 -0.00335 0.00000 -0.01077 -0.01051 2.62252 R6 2.87814 -0.01788 0.00000 -0.01514 -0.01524 2.86290 R7 2.82620 0.00862 0.00000 -0.00322 -0.00338 2.82283 R8 2.49952 -0.01414 0.00000 -0.01903 -0.01951 2.48001 R9 2.04618 -0.01022 0.00000 -0.00778 -0.00778 2.03840 R10 2.07933 -0.00771 0.00000 -0.01291 -0.01243 2.06691 R11 2.95115 0.00264 0.00000 0.00060 0.00055 2.95170 R12 2.99486 0.04246 0.00000 0.05087 0.04919 3.04405 R13 2.38840 0.01405 0.00000 0.12635 0.12505 2.51345 R14 2.85115 0.00742 0.00000 -0.01589 -0.01615 2.83500 R15 2.06738 -0.00905 0.00000 -0.01310 -0.01289 2.05449 R16 2.93815 0.00306 0.00000 0.00660 0.00656 2.94471 R17 2.89835 0.03699 0.00000 0.09627 0.09597 2.99431 R18 2.71473 0.02849 0.00000 0.06403 0.06363 2.77837 R19 2.04772 -0.01023 0.00000 -0.00820 -0.00820 2.03952 R20 2.74135 0.01705 0.00000 0.06535 0.06564 2.80700 R21 2.59362 0.00805 0.00000 0.07367 0.07452 2.66814 R22 2.07970 -0.01466 0.00000 -0.01469 -0.01469 2.06501 R23 2.08753 -0.01285 0.00000 -0.01269 -0.01269 2.07484 R24 2.93205 0.01575 0.00000 0.01687 0.01674 2.94879 R25 2.08020 -0.01434 0.00000 -0.01454 -0.01454 2.06566 R26 2.08524 -0.01325 0.00000 -0.01210 -0.01210 2.07314 R27 2.09746 0.02997 0.00000 0.02232 0.02462 2.12209 R28 2.67443 0.02275 0.00000 0.03685 0.03708 2.71151 R29 2.05201 0.02507 0.00000 0.02472 0.02587 2.07789 A1 2.06845 0.02744 0.00000 0.01762 0.01754 2.08600 A2 2.34460 -0.01585 0.00000 -0.02373 -0.02378 2.32082 A3 1.86993 -0.01158 0.00000 0.00670 0.00639 1.87632 A4 2.07328 0.02561 0.00000 0.01569 0.01581 2.08908 A5 2.32842 -0.01501 0.00000 -0.01586 -0.01576 2.31266 A6 1.87612 -0.01141 0.00000 -0.00069 -0.00090 1.87522 A7 1.92808 0.01807 0.00000 0.01156 0.01175 1.93983 A8 1.98981 0.00394 0.00000 0.00858 0.00828 1.99809 A9 2.08873 0.00155 0.00000 0.00047 0.00059 2.08933 A10 2.20379 -0.00567 0.00000 -0.00935 -0.00918 2.19461 A11 1.96187 -0.00042 0.00000 -0.01737 -0.01698 1.94489 A12 1.85868 0.00053 0.00000 0.00290 0.00314 1.86182 A13 1.86168 -0.00288 0.00000 0.00629 0.00613 1.86782 A14 2.14376 -0.00586 0.00000 -0.06614 -0.06656 2.07720 A15 1.94481 -0.00124 0.00000 0.00620 0.00573 1.95054 A16 1.99927 0.00227 0.00000 -0.01518 -0.01620 1.98307 A17 1.82685 0.00174 0.00000 0.02070 0.02140 1.84825 A18 2.19921 0.00537 0.00000 0.06903 0.06904 2.26824 A19 1.93519 -0.00242 0.00000 -0.00764 -0.00740 1.92779 A20 1.85098 0.00071 0.00000 0.00875 0.00898 1.85996 A21 1.88402 -0.00149 0.00000 -0.00322 -0.00348 1.88054 A22 2.04222 -0.01188 0.00000 -0.05031 -0.05012 1.99210 A23 1.99494 0.00157 0.00000 0.00263 0.00215 1.99709 A24 1.92795 -0.00108 0.00000 -0.00749 -0.00765 1.92030 A25 1.86550 0.00277 0.00000 0.00769 0.00800 1.87350 A26 2.31511 0.01119 0.00000 0.03577 0.03531 2.35042 A27 2.02729 0.00650 0.00000 -0.00089 -0.00127 2.02603 A28 2.18060 -0.00594 0.00000 -0.00229 -0.00211 2.17849 A29 2.07470 -0.00071 0.00000 0.00300 0.00318 2.07788 A30 1.90024 -0.00042 0.00000 0.00157 0.00171 1.90195 A31 1.92924 0.00114 0.00000 -0.00476 -0.00466 1.92458 A32 1.89230 -0.00104 0.00000 0.00040 -0.00003 1.89227 A33 1.88663 0.00010 0.00000 0.00216 0.00209 1.88872 A34 1.93503 0.00405 0.00000 0.00289 0.00262 1.93765 A35 1.92056 -0.00376 0.00000 -0.00226 -0.00176 1.91880 A36 1.93287 0.00169 0.00000 -0.00991 -0.01032 1.92255 A37 1.90659 -0.00077 0.00000 -0.00079 -0.00065 1.90594 A38 1.87895 -0.00105 0.00000 0.00901 0.00910 1.88804 A39 1.93166 0.00432 0.00000 0.00577 0.00555 1.93721 A40 1.92243 -0.00472 0.00000 -0.00448 -0.00399 1.91844 A41 1.89006 0.00038 0.00000 0.00072 0.00064 1.89069 A42 2.37824 0.00337 0.00000 0.04334 0.04238 2.42063 A43 1.46436 0.01312 0.00000 0.00362 0.00473 1.46908 A44 1.93433 0.00343 0.00000 -0.02621 -0.02579 1.90854 A45 0.91468 -0.00952 0.00000 0.04189 0.04130 0.95598 A46 1.96988 -0.00669 0.00000 -0.01811 -0.01783 1.95205 A47 3.39869 0.01656 0.00000 -0.02259 -0.02107 3.37762 A48 3.05307 -0.00305 0.00000 -0.09142 -0.09307 2.96000 A49 1.45731 0.00847 0.00000 -0.03219 -0.03275 1.42456 A50 2.31142 0.00086 0.00000 -0.07816 -0.07892 2.23251 A51 2.51943 0.00429 0.00000 0.00948 0.00965 2.52908 A52 1.81551 0.00139 0.00000 0.00844 0.00835 1.82386 A53 1.42558 0.01035 0.00000 0.02286 0.02383 1.44941 A54 1.94790 -0.00560 0.00000 -0.01803 -0.01810 1.92980 A55 1.11448 -0.00297 0.00000 -0.00699 -0.00726 1.10722 A56 3.24109 0.01174 0.00000 0.03130 0.03218 3.27327 A57 2.85439 -0.01579 0.00000 -0.04545 -0.04553 2.80887 A58 1.28134 0.00272 0.00000 0.02082 0.02024 1.30158 A59 2.04511 -0.00910 0.00000 -0.01116 -0.01198 2.03313 D1 -3.12202 0.00129 0.00000 -0.03108 -0.03228 3.12888 D2 0.00103 0.00156 0.00000 -0.00430 -0.00416 -0.00313 D3 -0.04448 0.00433 0.00000 0.00810 0.00881 -0.03567 D4 -0.08739 -0.00202 0.00000 -0.05161 -0.05330 -0.14068 D5 -3.14045 0.00104 0.00000 0.03981 0.03978 -3.10068 D6 3.11989 0.00330 0.00000 -0.02555 -0.02536 3.09454 D7 3.07698 -0.00304 0.00000 -0.08526 -0.08746 2.98952 D8 0.02391 0.00001 0.00000 0.00615 0.00561 0.02952 D9 -3.06841 0.00587 0.00000 0.00920 0.00913 -3.05927 D10 -0.02337 -0.00264 0.00000 0.00040 0.00057 -0.02280 D11 -0.04653 -0.00835 0.00000 0.00095 0.00068 -0.04584 D12 3.06132 -0.00478 0.00000 -0.00444 -0.00438 3.05694 D13 0.20693 0.01101 0.00000 0.04101 0.04115 0.24808 D14 -3.07156 -0.00138 0.00000 0.00883 0.00808 -3.06348 D15 0.03629 0.00220 0.00000 0.00344 0.00301 0.03930 D16 -2.81811 0.01799 0.00000 0.04889 0.04854 -2.76956 D17 -3.14005 -0.00600 0.00000 0.00307 0.00340 -3.13664 D18 1.00873 -0.00456 0.00000 0.00402 0.00453 1.01326 D19 -0.93502 -0.00550 0.00000 -0.02340 -0.02392 -0.95893 D20 -1.73179 -0.00625 0.00000 -0.02953 -0.02787 -1.75966 D21 0.04311 -0.00169 0.00000 0.01068 0.01067 0.05378 D22 -2.09130 -0.00025 0.00000 0.01162 0.01180 -2.07950 D23 2.24814 -0.00119 0.00000 -0.01579 -0.01665 2.23149 D24 1.45136 -0.00194 0.00000 -0.02193 -0.02060 1.43077 D25 0.00031 -0.00053 0.00000 -0.00032 -0.00029 0.00002 D26 -3.10346 0.00407 0.00000 0.00548 0.00523 -3.09823 D27 3.09712 -0.00496 0.00000 -0.00820 -0.00776 3.08936 D28 -0.00666 -0.00035 0.00000 -0.00240 -0.00224 -0.00890 D29 -0.95453 0.00791 0.00000 -0.00003 -0.00055 -0.95508 D30 -3.08639 0.00192 0.00000 -0.00028 -0.00038 -3.08677 D31 1.14805 0.00248 0.00000 -0.00573 -0.00589 1.14216 D32 -3.09967 0.00883 0.00000 0.01572 0.01487 -3.08480 D33 1.05165 0.00285 0.00000 0.01548 0.01504 1.06670 D34 -0.99708 0.00340 0.00000 0.01003 0.00953 -0.98756 D35 1.01333 0.00565 0.00000 0.01712 0.01715 1.03048 D36 -1.11853 -0.00034 0.00000 0.01688 0.01732 -1.10121 D37 3.11591 0.00022 0.00000 0.01142 0.01181 3.12772 D38 1.76951 0.00627 0.00000 -0.00611 -0.00672 1.76278 D39 -0.36235 0.00029 0.00000 -0.00636 -0.00655 -0.36890 D40 -2.41109 0.00084 0.00000 -0.01181 -0.01207 -2.42316 D41 -2.15318 -0.00255 0.00000 0.02723 0.02740 -2.12578 D42 -2.09932 0.00589 0.00000 0.10049 0.10155 -1.99777 D43 0.94214 0.00098 0.00000 -0.00503 -0.00418 0.93797 D44 0.02923 -0.00375 0.00000 -0.00085 -0.00069 0.02854 D45 0.08309 0.00469 0.00000 0.07240 0.07346 0.15655 D46 3.12455 -0.00022 0.00000 -0.03312 -0.03227 3.09229 D47 2.16429 -0.00272 0.00000 0.01244 0.01170 2.17599 D48 2.21814 0.00571 0.00000 0.08569 0.08585 2.30400 D49 -1.02358 0.00081 0.00000 -0.01983 -0.01987 -1.04345 D50 1.39451 0.00290 0.00000 0.07928 0.07907 1.47357 D51 -1.26601 0.00277 0.00000 0.06371 0.06520 -1.20081 D52 3.07416 0.00285 0.00000 0.00074 0.00054 3.07470 D53 -0.10283 -0.00160 0.00000 -0.00480 -0.00476 -0.10759 D54 -1.03404 0.00377 0.00000 0.00509 0.00457 -1.02947 D55 2.07215 -0.00067 0.00000 -0.00045 -0.00073 2.07142 D56 0.96019 0.00661 0.00000 0.01668 0.01652 0.97672 D57 -2.21680 0.00216 0.00000 0.01114 0.01123 -2.20557 D58 1.75341 0.00686 0.00000 0.00225 0.00204 1.75544 D59 -1.42358 0.00241 0.00000 -0.00330 -0.00326 -1.42684 D60 3.07411 -0.00206 0.00000 -0.00600 -0.00605 3.06807 D61 -1.13919 -0.00152 0.00000 -0.00522 -0.00522 -1.14441 D62 0.96733 -0.00610 0.00000 -0.01066 -0.01022 0.95712 D63 -1.07160 -0.00362 0.00000 -0.00772 -0.00757 -1.07917 D64 0.99828 -0.00308 0.00000 -0.00694 -0.00674 0.99154 D65 3.10481 -0.00767 0.00000 -0.01238 -0.01174 3.09306 D66 1.06719 -0.00196 0.00000 -0.00995 -0.01008 1.05712 D67 3.13708 -0.00143 0.00000 -0.00918 -0.00925 3.12783 D68 -1.03958 -0.00601 0.00000 -0.01461 -0.01425 -1.05383 D69 0.36600 0.00165 0.00000 0.02468 0.02503 0.39103 D70 2.43589 0.00219 0.00000 0.02546 0.02586 2.46174 D71 -1.74078 -0.00239 0.00000 0.02002 0.02086 -1.71992 D72 2.21151 0.00636 0.00000 -0.02360 -0.02307 2.18843 D73 -0.89487 0.00254 0.00000 -0.01830 -0.01816 -0.91303 D74 1.93147 -0.01600 0.00000 -0.07002 -0.07036 1.86112 D75 0.09304 0.01093 0.00000 -0.00763 -0.00731 0.08573 D76 -3.01334 0.00711 0.00000 -0.00233 -0.00239 -3.01573 D77 -0.18699 -0.01142 0.00000 -0.05405 -0.05459 -0.24159 D78 -2.08709 0.00782 0.00000 -0.01129 -0.01045 -2.09754 D79 1.08972 0.00400 0.00000 -0.00600 -0.00554 1.08418 D80 -2.36712 -0.01453 0.00000 -0.05772 -0.05774 -2.42486 D81 -1.52865 -0.01092 0.00000 -0.04284 -0.04352 -1.57217 D82 1.14273 -0.01181 0.00000 -0.06221 -0.06325 1.07948 D83 -0.02066 -0.00143 0.00000 0.01163 0.01165 -0.00901 D84 2.09648 0.00163 0.00000 0.00785 0.00761 2.10408 D85 -2.09716 0.00182 0.00000 0.00954 0.00935 -2.08781 D86 -2.10573 -0.00269 0.00000 0.00773 0.00799 -2.09774 D87 0.01140 0.00037 0.00000 0.00395 0.00395 0.01535 D88 2.10095 0.00056 0.00000 0.00564 0.00570 2.10665 D89 2.09124 -0.00296 0.00000 0.00467 0.00486 2.09611 D90 -2.07481 0.00010 0.00000 0.00089 0.00082 -2.07399 D91 0.01474 0.00028 0.00000 0.00258 0.00257 0.01731 D92 3.10416 -0.00568 0.00000 -0.04918 -0.04737 3.05678 D93 3.02206 -0.00973 0.00000 -0.11256 -0.10600 2.91606 D94 -0.03641 -0.00179 0.00000 -0.00568 -0.00508 -0.04149 D95 3.08403 0.00062 0.00000 -0.00862 -0.00775 3.07628 D96 3.13940 -0.00448 0.00000 0.01629 0.01514 -3.12864 D97 -0.02334 -0.00207 0.00000 0.01334 0.01246 -0.01088 D98 -3.06829 0.00701 0.00000 0.01213 0.01312 -3.05517 D99 -3.05746 0.00776 0.00000 0.03106 0.03152 -3.02594 D100 3.08970 -0.00686 0.00000 -0.03373 -0.03339 3.05631 D101 3.06563 -0.00813 0.00000 -0.04391 -0.04375 3.02189 D102 0.08752 0.00429 0.00000 -0.02090 -0.02129 0.06623 D103 0.03618 0.00178 0.00000 -0.02925 -0.02952 0.00666 D104 0.15719 0.00764 0.00000 -0.01037 -0.01173 0.14547 D105 0.10585 0.00513 0.00000 -0.01872 -0.01996 0.08590 D106 -2.97807 0.01159 0.00000 0.02390 0.02379 -2.95429 D107 -2.82988 0.01838 0.00000 0.06161 0.06046 -2.76942 Item Value Threshold Converged? Maximum Force 0.042460 0.000450 NO RMS Force 0.009378 0.000300 NO Maximum Displacement 0.135055 0.001800 NO RMS Displacement 0.022079 0.001200 NO Predicted change in Energy=-3.074396D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.060945 0.915491 -0.797840 2 8 0 0.297346 5.375713 -0.848643 3 6 0 0.756884 4.261451 -0.714039 4 6 0 0.621466 1.970077 -0.652523 5 8 0 -0.085120 3.152867 -0.818870 6 6 0 4.437768 3.715982 -1.315033 7 6 0 3.581347 4.355832 -0.271720 8 6 0 3.544289 1.765080 -0.266264 9 6 0 4.415122 2.403831 -1.307564 10 1 0 5.041513 4.332072 -1.962692 11 1 0 4.998668 1.773701 -1.961193 12 1 0 3.540602 0.684388 -0.384892 13 1 0 3.633406 5.447006 -0.325931 14 6 0 4.068065 2.259846 1.115432 15 1 0 3.412938 1.876747 1.901663 16 1 0 5.081468 1.878276 1.296908 17 6 0 4.080358 3.820213 1.108085 18 1 0 3.443213 4.220606 1.900929 19 1 0 5.101909 4.186681 1.268309 20 6 0 2.092454 3.770528 -0.459944 21 1 0 2.392954 4.840509 -0.620818 22 6 0 2.077234 2.335799 -0.447216 23 1 0 2.245038 1.298939 -0.772513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.466771 0.000000 3 C 3.418596 1.212795 0.000000 4 C 1.203100 3.426642 2.296197 0.000000 5 O 2.242237 2.255706 1.396037 1.387778 0.000000 6 C 5.221764 4.485011 3.769302 4.248679 4.584735 7 C 4.950352 3.486784 2.860445 3.820699 3.897368 8 C 3.624647 4.890652 3.768554 2.955354 3.924785 9 C 4.629669 5.098899 4.145567 3.874151 4.588252 10 H 6.151094 4.983714 4.463425 5.179998 5.383420 11 H 5.145000 6.026167 5.073167 4.572863 5.389981 12 H 3.511688 5.722089 4.544535 3.200934 4.407673 13 H 5.789629 3.377515 3.135370 4.611668 4.396987 14 C 4.639495 5.271104 4.279872 3.884415 4.667757 15 H 4.409897 5.432666 4.425306 3.784825 4.611528 16 H 5.524544 6.302641 5.331553 4.868299 5.726669 17 C 5.312781 4.534263 3.815797 4.299614 4.637856 18 H 5.444894 4.334847 3.749145 4.421228 4.581103 19 H 6.354603 5.383225 4.776457 5.355120 5.685979 20 C 3.520289 2.439286 1.445447 2.332921 2.291759 21 H 4.568957 2.174838 1.738023 3.373212 3.004698 22 C 2.491111 3.545451 2.350034 1.514981 2.341261 23 H 2.217643 4.518781 3.315795 1.760912 2.978059 6 7 8 9 10 6 C 0.000000 7 C 1.493776 0.000000 8 C 2.388355 2.591023 0.000000 9 C 1.312367 2.361876 1.500219 0.000000 10 H 1.078674 2.234286 3.421841 2.130650 0.000000 11 H 2.122401 3.395662 2.233400 1.079269 2.558731 12 H 3.295547 3.673414 1.087189 2.138362 4.248268 13 H 2.149830 1.093760 3.683488 3.291747 2.429985 14 C 2.857301 2.560125 1.558274 2.451956 3.836218 15 H 3.844502 3.301185 2.174772 3.403135 4.859436 16 H 3.257875 3.293819 2.195277 2.739251 4.080160 17 C 2.451552 1.561974 2.529778 2.820206 3.258142 18 H 3.403850 2.181232 3.276667 3.813096 4.182649 19 H 2.708560 2.170809 3.262706 3.207078 3.234835 20 C 2.496929 1.610842 2.483377 2.825085 3.357161 21 H 2.434700 1.330060 3.302960 3.240090 3.012308 22 C 2.868821 2.524617 1.584523 2.492096 3.881845 23 H 3.308245 3.373590 1.470248 2.493257 4.293797 11 12 13 14 15 11 H 0.000000 12 H 2.407754 0.000000 13 H 4.246316 4.763887 0.000000 14 C 3.250843 2.238584 3.524833 0.000000 15 H 4.176939 2.581928 4.213969 1.092757 0.000000 16 H 3.260830 2.574507 4.179274 1.097960 1.774747 17 C 3.801575 3.514785 2.214188 1.560432 2.202788 18 H 4.829366 4.211804 2.549341 2.202731 2.344054 19 H 4.032719 4.175741 2.507294 2.192007 2.930795 20 C 3.832382 3.409842 2.281024 2.943979 3.302617 21 H 4.241658 4.318113 1.411920 3.532759 4.023328 22 C 3.338091 2.207371 3.480803 2.532004 2.740815 23 H 3.036583 1.485398 4.396983 2.794836 2.974739 16 17 18 19 20 16 H 0.000000 17 C 2.192942 0.000000 18 H 2.921512 1.093101 0.000000 19 H 2.308673 1.097058 1.775565 0.000000 20 C 3.949855 2.532380 2.756963 3.495263 0.000000 21 H 4.436283 2.622488 2.801167 3.366709 1.122960 22 C 3.503815 2.938529 3.306385 3.939219 1.434867 23 H 3.558577 3.641685 4.137517 4.545957 2.495943 21 22 23 21 H 0.000000 22 C 2.530492 0.000000 23 H 3.547902 1.099570 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.292448 2.181044 0.016423 2 8 0 -2.090212 -2.281117 0.000274 3 6 0 -1.608572 -1.168250 -0.020271 4 6 0 -1.719692 1.125072 -0.049343 5 8 0 -2.450322 -0.054795 -0.044648 6 6 0 1.901667 -0.670409 1.259578 7 6 0 1.248601 -1.277993 0.061365 8 6 0 1.225258 1.312415 0.112791 9 6 0 1.886898 0.641712 1.280288 10 1 0 2.373220 -1.306869 1.991762 11 1 0 2.343311 1.251128 2.045219 12 1 0 1.204872 2.390042 0.255216 13 1 0 1.284721 -2.370561 0.097413 14 6 0 1.991731 0.845194 -1.160961 15 1 0 1.494050 1.252428 -2.044472 16 1 0 3.022992 1.221653 -1.143853 17 6 0 1.995187 -0.714968 -1.189784 18 1 0 1.512745 -1.090992 -2.095723 19 1 0 3.027064 -1.086883 -1.168658 20 6 0 -0.246779 -0.683712 -0.012686 21 1 0 0.014044 -1.759835 0.174316 22 6 0 -0.252709 0.751004 0.007228 23 1 0 -0.142714 1.778444 0.383157 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3057998 0.7610204 0.5827044 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 815.5301533396 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.88D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\final project\Dielsalder_react_prod_ENDO_Qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.001552 0.002807 0.003168 Ang= 0.52 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.248032379 A.U. after 15 cycles NFock= 15 Conv=0.78D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.010980162 -0.006937595 -0.001152492 2 8 0.010976884 0.007404092 -0.000258378 3 6 -0.015478165 -0.004335196 0.032826577 4 6 -0.021553183 0.005287403 0.054711613 5 8 0.027105215 -0.003121652 -0.004033549 6 6 -0.000598214 0.001468005 -0.015858356 7 6 0.030820739 0.019638162 0.048113606 8 6 0.031605472 -0.009654804 0.079462776 9 6 -0.002324655 -0.003067123 -0.015886267 10 1 -0.003145503 -0.005614817 0.003252166 11 1 -0.002578289 0.005468636 0.003820766 12 1 0.015615870 -0.000039369 0.011649956 13 1 0.015305834 -0.000401682 0.006943441 14 6 0.006178436 -0.011265364 0.005967025 15 1 0.004918245 0.004279545 -0.007286196 16 1 -0.008012035 0.003260020 -0.001405694 17 6 -0.002165364 0.012278860 0.009541463 18 1 0.004878223 -0.004122311 -0.007244811 19 1 -0.008624572 -0.001839291 -0.001975415 20 6 -0.061318052 0.005887257 -0.034036424 21 1 0.013198325 0.005663812 -0.052706738 22 6 -0.035035142 -0.027115965 -0.009168621 23 1 -0.010750230 0.006879377 -0.105276446 ------------------------------------------------------------------- Cartesian Forces: Max 0.105276446 RMS 0.024166116 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029454874 RMS 0.007491501 Search for a saddle point. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.04936 -0.04553 -0.00486 0.00125 0.00402 Eigenvalues --- 0.00779 0.01078 0.01368 0.01517 0.01734 Eigenvalues --- 0.01823 0.02126 0.02263 0.02638 0.02848 Eigenvalues --- 0.03015 0.03257 0.03377 0.03633 0.03846 Eigenvalues --- 0.03985 0.04235 0.04387 0.04774 0.05904 Eigenvalues --- 0.06158 0.07140 0.07854 0.08052 0.08661 Eigenvalues --- 0.11554 0.11993 0.12349 0.12546 0.12796 Eigenvalues --- 0.13592 0.15413 0.17461 0.19586 0.21072 Eigenvalues --- 0.22052 0.23709 0.24812 0.25063 0.25343 Eigenvalues --- 0.25632 0.26333 0.27662 0.28412 0.29626 Eigenvalues --- 0.29993 0.30051 0.30708 0.30972 0.31309 Eigenvalues --- 0.33370 0.34524 0.35571 0.35646 0.46030 Eigenvalues --- 0.56693 0.85381 0.865141000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D7 R13 A50 D16 R18 1 0.22951 -0.22256 0.20362 0.19801 0.19332 D93 A48 A59 A57 D105 1 0.19028 0.18109 -0.17403 -0.17124 0.16644 QST in optimization variable space. Eigenvectors 1 and 2 swapped, overlap= 0.8071 Tangent TS vect // Eig F Eigenval 1 R1 0.01481 -0.02556 0.05203 -0.04553 2 R2 0.00434 -0.01784 0.01914 -0.04936 3 R3 0.01729 -0.01339 -0.00639 -0.00486 4 R4 0.03889 0.06151 -0.00029 0.00125 5 R5 0.02634 -0.02139 -0.00042 0.00402 6 R6 -0.03706 0.12968 0.00113 0.00779 7 R7 0.02280 -0.02276 0.00656 0.01078 8 R8 0.03332 -0.00489 0.00182 0.01368 9 R9 0.01532 0.00052 -0.00626 0.01517 10 R10 0.01805 -0.00617 0.00358 0.01734 11 R11 -0.00804 0.01383 -0.00008 0.01823 12 R12 -0.17453 -0.03577 -0.02429 0.02126 13 R13 -0.15666 0.14844 0.00259 0.02263 14 R14 0.02014 -0.01006 0.00187 0.02638 15 R15 0.02503 -0.00881 0.01193 0.02848 16 R16 -0.00763 0.01448 -0.01468 0.03015 17 R17 -0.15435 -0.09833 -0.00022 0.03257 18 R18 -0.29019 0.25235 0.00153 0.03377 19 R19 0.01467 0.00113 0.00341 0.03633 20 R20 -0.22991 0.12394 0.00460 0.03846 21 R21 -0.12249 0.07869 0.00189 0.03985 22 R22 0.02782 0.00221 0.00400 0.04235 23 R23 0.02249 0.00050 0.00653 0.04387 24 R24 -0.03280 0.01187 -0.00524 0.04774 25 R25 0.02743 0.00066 -0.00373 0.05904 26 R26 0.02344 0.00136 -0.01753 0.06158 27 R27 -0.07215 -0.01381 0.02956 0.07140 28 R28 -0.06201 0.03917 -0.00579 0.07854 29 R29 -0.05279 -0.00640 0.01227 0.08052 30 A1 -0.03263 -0.01308 -0.00259 0.08661 31 A2 0.03166 -0.00460 0.00148 0.11554 32 A3 0.00108 0.01729 -0.00397 0.11993 33 A4 -0.03308 -0.00674 0.00275 0.12349 34 A5 0.03726 -0.02392 0.00438 0.12546 35 A6 0.00290 0.02586 -0.00632 0.12796 36 A7 -0.02505 0.00109 0.00004 0.13592 37 A8 -0.00010 -0.01411 -0.00202 0.15413 38 A9 -0.00588 0.00251 0.00279 0.17461 39 A10 0.00666 0.01208 -0.01642 0.19586 40 A11 0.01542 -0.01993 0.03968 0.21072 41 A12 -0.01077 -0.01211 0.00292 0.22052 42 A13 0.02446 0.01608 -0.00069 0.23709 43 A14 0.12356 -0.09772 -0.00237 0.24812 44 A15 0.00654 0.02287 -0.00434 0.25063 45 A16 0.01834 -0.02994 -0.00602 0.25343 46 A17 -0.05813 0.02564 0.00092 0.25632 47 A18 -0.11567 0.11511 0.01739 0.26333 48 A19 0.02521 -0.01091 0.01125 0.27662 49 A20 -0.01035 -0.02232 0.02823 0.28412 50 A21 0.02462 0.02117 -0.00085 0.29626 51 A22 0.17522 -0.09664 -0.01752 0.29993 52 A23 -0.02286 0.02616 -0.02448 0.30051 53 A24 0.04618 -0.06244 0.00051 0.30708 54 A25 -0.06376 0.05160 -0.00011 0.30972 55 A26 -0.15423 0.12801 0.01059 0.31309 56 A27 -0.01225 -0.00480 0.00217 0.33370 57 A28 0.01392 0.00151 -0.00251 0.34524 58 A29 -0.00125 0.00374 -0.00881 0.35571 59 A30 0.00264 -0.00651 -0.00060 0.35646 60 A31 -0.01735 0.02584 -0.02504 0.46030 61 A32 0.01726 -0.01689 0.01604 0.56693 62 A33 -0.00280 -0.00400 0.00109 0.85381 63 A34 -0.00261 -0.00385 0.00548 0.86514 64 A35 0.00248 0.00584 0.000001000.00000 65 A36 0.00361 -0.01494 0.000001000.00000 66 A37 -0.00031 0.00060 0.000001000.00000 67 A38 0.00198 0.01046 0.000001000.00000 68 A39 -0.00485 -0.00515 0.000001000.00000 69 A40 0.00298 0.01130 0.000001000.00000 70 A41 -0.00337 -0.00169 0.000001000.00000 71 A42 -0.03022 0.00437 0.000001000.00000 72 A43 -0.02997 -0.06374 0.000001000.00000 73 A44 -0.01183 0.00704 0.000001000.00000 74 A45 -0.00942 0.08400 0.000001000.00000 75 A46 0.04081 -0.00829 0.000001000.00000 76 A47 -0.04180 -0.05670 0.000001000.00000 77 A48 0.08850 -0.13156 0.000001000.00000 78 A49 -0.01123 -0.07805 0.000001000.00000 79 A50 0.05533 -0.13253 0.000001000.00000 80 A51 -0.06565 0.06565 0.000001000.00000 81 A52 0.03379 -0.05118 0.000001000.00000 82 A53 -0.02637 -0.05848 0.000001000.00000 83 A54 0.03076 -0.01250 0.000001000.00000 84 A55 -0.08059 0.16332 0.000001000.00000 85 A56 0.00742 -0.10966 0.000001000.00000 86 A57 0.19405 -0.15312 0.000001000.00000 87 A58 0.04571 -0.15229 0.000001000.00000 88 A59 0.15468 -0.22856 0.000001000.00000 89 D1 0.01048 -0.02054 0.000001000.00000 90 D2 0.00014 0.01566 0.000001000.00000 91 D3 -0.04605 0.09115 0.000001000.00000 92 D4 0.06443 -0.10064 0.000001000.00000 93 D5 -0.02407 0.03092 0.000001000.00000 94 D6 -0.03431 0.04806 0.000001000.00000 95 D7 0.07618 -0.14373 0.000001000.00000 96 D8 -0.01232 -0.01217 0.000001000.00000 97 D9 -0.05092 0.02966 0.000001000.00000 98 D10 0.01149 -0.01222 0.000001000.00000 99 D11 0.09587 -0.12714 0.000001000.00000 100 D12 0.05011 -0.04383 0.000001000.00000 101 D13 -0.14395 0.10929 0.000001000.00000 102 D14 0.02878 -0.07994 0.000001000.00000 103 D15 -0.01699 0.00337 0.000001000.00000 104 D16 -0.21104 0.15649 0.000001000.00000 105 D17 0.01136 0.04358 0.000001000.00000 106 D18 0.00107 0.03532 0.000001000.00000 107 D19 0.06119 0.00432 0.000001000.00000 108 D20 0.03960 -0.00739 0.000001000.00000 109 D21 -0.00339 0.03326 0.000001000.00000 110 D22 -0.01369 0.02499 0.000001000.00000 111 D23 0.04643 -0.00601 0.000001000.00000 112 D24 0.02485 -0.01772 0.000001000.00000 113 D25 0.00134 0.00360 0.000001000.00000 114 D26 -0.01000 -0.00872 0.000001000.00000 115 D27 0.01671 0.01428 0.000001000.00000 116 D28 0.00537 0.00195 0.000001000.00000 117 D29 -0.00973 -0.02903 0.000001000.00000 118 D30 -0.00581 -0.01343 0.000001000.00000 119 D31 -0.00273 -0.01767 0.000001000.00000 120 D32 -0.02561 -0.01026 0.000001000.00000 121 D33 -0.02169 0.00534 0.000001000.00000 122 D34 -0.01861 0.00110 0.000001000.00000 123 D35 -0.01307 -0.00455 0.000001000.00000 124 D36 -0.00915 0.01105 0.000001000.00000 125 D37 -0.00608 0.00681 0.000001000.00000 126 D38 0.01991 -0.04711 0.000001000.00000 127 D39 0.02383 -0.03151 0.000001000.00000 128 D40 0.02691 -0.03575 0.000001000.00000 129 D41 -0.01782 -0.06790 0.000001000.00000 130 D42 -0.15227 0.15783 0.000001000.00000 131 D43 -0.04177 -0.00622 0.000001000.00000 132 D44 0.03160 -0.10122 0.000001000.00000 133 D45 -0.10286 0.12451 0.000001000.00000 134 D46 0.00764 -0.03953 0.000001000.00000 135 D47 0.01018 -0.07302 0.000001000.00000 136 D48 -0.12428 0.15271 0.000001000.00000 137 D49 -0.01378 -0.01134 0.000001000.00000 138 D50 -0.08443 0.13006 0.000001000.00000 139 D51 -0.08138 0.12477 0.000001000.00000 140 D52 0.02366 -0.05358 0.000001000.00000 141 D53 0.03473 -0.04205 0.000001000.00000 142 D54 0.00425 -0.04282 0.000001000.00000 143 D55 0.01532 -0.03129 0.000001000.00000 144 D56 -0.06262 0.01582 0.000001000.00000 145 D57 -0.05155 0.02735 0.000001000.00000 146 D58 -0.01641 0.01023 0.000001000.00000 147 D59 -0.00534 0.02176 0.000001000.00000 148 D60 0.01500 0.01672 0.000001000.00000 149 D61 0.00289 0.02321 0.000001000.00000 150 D62 0.00623 0.03541 0.000001000.00000 151 D63 0.02489 0.00338 0.000001000.00000 152 D64 0.01278 0.00988 0.000001000.00000 153 D65 0.01612 0.02207 0.000001000.00000 154 D66 0.02204 -0.02136 0.000001000.00000 155 D67 0.00993 -0.01487 0.000001000.00000 156 D68 0.01327 -0.00267 0.000001000.00000 157 D69 -0.07297 0.03049 0.000001000.00000 158 D70 -0.08507 0.03698 0.000001000.00000 159 D71 -0.08173 0.04918 0.000001000.00000 160 D72 -0.02061 0.06805 0.000001000.00000 161 D73 0.02683 -0.01776 0.000001000.00000 162 D74 0.23581 -0.16701 0.000001000.00000 163 D75 -0.09334 0.10495 0.000001000.00000 164 D76 -0.04590 0.01914 0.000001000.00000 165 D77 0.16309 -0.13012 0.000001000.00000 166 D78 -0.05203 0.07800 0.000001000.00000 167 D79 -0.00459 -0.00781 0.000001000.00000 168 D80 0.20439 -0.15706 0.000001000.00000 169 D81 0.14061 -0.13542 0.000001000.00000 170 D82 0.19070 -0.13053 0.000001000.00000 171 D83 0.00517 -0.00946 0.000001000.00000 172 D84 0.00399 -0.02209 0.000001000.00000 173 D85 -0.00137 -0.02013 0.000001000.00000 174 D86 -0.00742 0.01154 0.000001000.00000 175 D87 -0.00860 -0.00109 0.000001000.00000 176 D88 -0.01395 0.00087 0.000001000.00000 177 D89 -0.00387 0.01519 0.000001000.00000 178 D90 -0.00505 0.00256 0.000001000.00000 179 D91 -0.01040 0.00452 0.000001000.00000 180 D92 0.08562 -0.14922 0.000001000.00000 181 D93 0.16522 -0.24360 0.000001000.00000 182 D94 0.01768 0.00685 0.000001000.00000 183 D95 -0.01291 0.06032 0.000001000.00000 184 D96 0.03606 -0.03637 0.000001000.00000 185 D97 0.00547 0.01710 0.000001000.00000 186 D98 -0.08538 0.11804 0.000001000.00000 187 D99 -0.11901 0.15358 0.000001000.00000 188 D100 0.08734 -0.11876 0.000001000.00000 189 D101 0.11788 -0.14418 0.000001000.00000 190 D102 -0.03135 0.00292 0.000001000.00000 191 D103 -0.02502 -0.00351 0.000001000.00000 192 D104 -0.05697 0.02568 0.000001000.00000 193 D105 -0.05064 0.01925 0.000001000.00000 194 D106 -0.12482 0.11486 0.000001000.00000 195 D107 -0.21973 0.18751 0.000001000.00000 RFO step: Lambda0=3.402984792D-02 Lambda=-6.43668618D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.332 Iteration 1 RMS(Cart)= 0.02034767 RMS(Int)= 0.00132047 Iteration 2 RMS(Cart)= 0.00083940 RMS(Int)= 0.00068805 Iteration 3 RMS(Cart)= 0.00000250 RMS(Int)= 0.00068804 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00068804 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27353 0.00110 0.00000 0.00366 0.00366 2.27719 R2 2.29185 0.00267 0.00000 0.00953 0.00953 2.30138 R3 2.63813 -0.00035 0.00000 0.00916 0.00918 2.64731 R4 2.73150 -0.01563 0.00000 -0.06757 -0.06760 2.66390 R5 2.62252 -0.00143 0.00000 0.00388 0.00391 2.62643 R6 2.86290 -0.01133 0.00000 -0.03042 -0.03038 2.83251 R7 2.82283 0.00466 0.00000 -0.00609 -0.00628 2.81655 R8 2.48001 -0.00569 0.00000 -0.00594 -0.00621 2.47380 R9 2.03840 -0.00692 0.00000 -0.00572 -0.00572 2.03268 R10 2.06691 -0.00554 0.00000 -0.00304 -0.00259 2.06432 R11 2.95170 0.00107 0.00000 -0.00419 -0.00439 2.94731 R12 3.04405 0.02945 0.00000 0.09377 0.09186 3.13591 R13 2.51345 0.01096 0.00000 -0.08737 -0.08946 2.42399 R14 2.83500 0.00545 0.00000 0.00250 0.00245 2.83746 R15 2.05449 -0.00544 0.00000 -0.00367 -0.00379 2.05070 R16 2.94471 0.00080 0.00000 -0.01182 -0.01178 2.93293 R17 2.99431 0.02198 0.00000 0.06859 0.06882 3.06314 R18 2.77837 0.02341 0.00000 -0.00659 -0.00668 2.77169 R19 2.03952 -0.00690 0.00000 -0.00523 -0.00523 2.03429 R20 2.80700 0.01558 0.00000 0.01505 0.01528 2.82228 R21 2.66814 0.00905 0.00000 -0.02466 -0.02420 2.64395 R22 2.06501 -0.00969 0.00000 -0.01023 -0.01023 2.05478 R23 2.07484 -0.00876 0.00000 -0.00722 -0.00722 2.06762 R24 2.94879 0.01246 0.00000 0.00812 0.00787 2.95666 R25 2.06566 -0.00961 0.00000 -0.00946 -0.00946 2.05620 R26 2.07314 -0.00893 0.00000 -0.00864 -0.00864 2.06450 R27 2.12209 0.02053 0.00000 0.02715 0.03080 2.15288 R28 2.71151 0.01982 0.00000 -0.00297 -0.00252 2.70899 R29 2.07789 0.01655 0.00000 0.01363 0.01426 2.09215 A1 2.08600 0.01912 0.00000 0.01908 0.01897 2.10496 A2 2.32082 -0.01034 0.00000 -0.00471 -0.00483 2.31599 A3 1.87632 -0.00879 0.00000 -0.01405 -0.01431 1.86201 A4 2.08908 0.01776 0.00000 0.01676 0.01675 2.10583 A5 2.31266 -0.01097 0.00000 -0.00500 -0.00501 2.30764 A6 1.87522 -0.00750 0.00000 -0.01326 -0.01327 1.86195 A7 1.93983 0.01360 0.00000 0.00692 0.00687 1.94670 A8 1.99809 0.00163 0.00000 0.00017 -0.00042 1.99767 A9 2.08933 0.00129 0.00000 0.00313 0.00339 2.09272 A10 2.19461 -0.00308 0.00000 -0.00366 -0.00334 2.19127 A11 1.94489 -0.00194 0.00000 0.00413 0.00435 1.94924 A12 1.86182 0.00253 0.00000 0.02313 0.02317 1.88500 A13 1.86782 -0.00241 0.00000 -0.01935 -0.01871 1.84910 A14 2.07720 -0.00830 0.00000 0.03440 0.03379 2.11098 A15 1.95054 -0.00032 0.00000 -0.01403 -0.01436 1.93618 A16 1.98307 0.00229 0.00000 0.02119 0.01987 2.00294 A17 1.84825 -0.00009 0.00000 -0.01576 -0.01471 1.83354 A18 2.26824 0.00535 0.00000 -0.06588 -0.06592 2.20232 A19 1.92779 -0.00251 0.00000 -0.00986 -0.00987 1.91792 A20 1.85996 0.00170 0.00000 0.02231 0.02226 1.88222 A21 1.88054 -0.00118 0.00000 -0.01019 -0.00996 1.87058 A22 1.99210 -0.01188 0.00000 -0.00781 -0.00783 1.98427 A23 1.99709 0.00146 0.00000 0.00114 0.00108 1.99818 A24 1.92030 -0.00145 0.00000 0.00781 0.00775 1.92805 A25 1.87350 0.00203 0.00000 -0.01176 -0.01177 1.86173 A26 2.35042 0.01001 0.00000 -0.02032 -0.02034 2.33008 A27 2.02603 0.00440 0.00000 0.01267 0.01223 2.03826 A28 2.17849 -0.00415 0.00000 -0.01005 -0.00984 2.16865 A29 2.07788 -0.00038 0.00000 -0.00288 -0.00266 2.07521 A30 1.90195 -0.00047 0.00000 0.00196 0.00212 1.90408 A31 1.92458 0.00098 0.00000 0.00168 0.00171 1.92629 A32 1.89227 -0.00070 0.00000 -0.00439 -0.00475 1.88753 A33 1.88872 0.00020 0.00000 0.00150 0.00143 1.89015 A34 1.93765 0.00266 0.00000 0.00307 0.00295 1.94060 A35 1.91880 -0.00264 0.00000 -0.00371 -0.00337 1.91542 A36 1.92255 0.00105 0.00000 0.01246 0.01184 1.93439 A37 1.90594 0.00002 0.00000 0.00225 0.00233 1.90827 A38 1.88804 -0.00145 0.00000 -0.01434 -0.01410 1.87394 A39 1.93721 0.00248 0.00000 0.00140 0.00137 1.93858 A40 1.91844 -0.00263 0.00000 -0.00445 -0.00408 1.91435 A41 1.89069 0.00044 0.00000 0.00211 0.00201 1.89270 A42 2.42063 0.00134 0.00000 -0.01449 -0.01456 2.40606 A43 1.46908 0.00859 0.00000 0.05705 0.05723 1.52631 A44 1.90854 0.00337 0.00000 0.02268 0.02303 1.93157 A45 0.95598 -0.00636 0.00000 -0.07584 -0.07502 0.88096 A46 1.95205 -0.00446 0.00000 -0.00631 -0.00702 1.94503 A47 3.37762 0.01196 0.00000 0.07972 0.08026 3.45788 A48 2.96000 -0.00551 0.00000 0.09157 0.08967 3.04967 A49 1.42456 0.00558 0.00000 0.08156 0.08136 1.50592 A50 2.23251 -0.00092 0.00000 0.10545 0.10432 2.33683 A51 2.52908 0.00514 0.00000 0.00773 0.00787 2.53695 A52 1.82386 -0.00076 0.00000 -0.00264 -0.00268 1.82118 A53 1.44941 0.00747 0.00000 0.04243 0.04264 1.49205 A54 1.92980 -0.00425 0.00000 -0.00476 -0.00492 1.92488 A55 1.10722 0.00133 0.00000 -0.03055 -0.03046 1.07676 A56 3.27327 0.00671 0.00000 0.03980 0.03995 3.31323 A57 2.80887 -0.01487 0.00000 -0.00629 -0.00639 2.80248 A58 1.30158 -0.00151 0.00000 0.03626 0.03633 1.33791 A59 2.03313 -0.01094 0.00000 0.03561 0.03550 2.06863 D1 3.12888 0.00020 0.00000 0.03508 0.03487 -3.11943 D2 -0.00313 0.00215 0.00000 0.00527 0.00536 0.00222 D3 -0.03567 0.00610 0.00000 0.00201 0.00302 -0.03264 D4 -0.14068 -0.00417 0.00000 0.05692 0.05538 -0.08531 D5 -3.10068 0.00134 0.00000 -0.03465 -0.03430 -3.13498 D6 3.09454 0.00400 0.00000 0.03764 0.03776 3.13230 D7 2.98952 -0.00626 0.00000 0.09255 0.09012 3.07964 D8 0.02952 -0.00075 0.00000 0.00097 0.00044 0.02997 D9 -3.05927 0.00402 0.00000 0.00424 0.00422 -3.05505 D10 -0.02280 -0.00285 0.00000 -0.00902 -0.00863 -0.03143 D11 -0.04584 -0.00933 0.00000 -0.01969 -0.01965 -0.06549 D12 3.05694 -0.00363 0.00000 -0.00534 -0.00541 3.05153 D13 0.24808 0.01124 0.00000 0.00096 0.00098 0.24905 D14 -3.06348 -0.00373 0.00000 -0.00579 -0.00646 -3.06994 D15 0.03930 0.00197 0.00000 0.00856 0.00778 0.04708 D16 -2.76956 0.01684 0.00000 0.01485 0.01417 -2.75540 D17 -3.13664 -0.00413 0.00000 -0.03093 -0.03062 3.11592 D18 1.01326 -0.00422 0.00000 -0.03124 -0.03089 0.98237 D19 -0.95893 -0.00418 0.00000 -0.01507 -0.01592 -0.97485 D20 -1.75966 -0.00486 0.00000 0.00453 0.00644 -1.75322 D21 0.05378 -0.00073 0.00000 -0.02333 -0.02328 0.03050 D22 -2.07950 -0.00082 0.00000 -0.02364 -0.02354 -2.10304 D23 2.23149 -0.00078 0.00000 -0.00748 -0.00857 2.22292 D24 1.43077 -0.00146 0.00000 0.01213 0.01379 1.44455 D25 0.00002 -0.00003 0.00000 -0.00041 -0.00029 -0.00026 D26 -3.09823 0.00351 0.00000 0.00682 0.00675 -3.09149 D27 3.08936 -0.00352 0.00000 -0.00831 -0.00789 3.08147 D28 -0.00890 0.00002 0.00000 -0.00108 -0.00085 -0.00975 D29 -0.95508 0.00578 0.00000 0.02856 0.02838 -0.92670 D30 -3.08677 0.00202 0.00000 0.01736 0.01739 -3.06939 D31 1.14216 0.00230 0.00000 0.02170 0.02165 1.16381 D32 -3.08480 0.00670 0.00000 0.01671 0.01654 -3.06826 D33 1.06670 0.00294 0.00000 0.00551 0.00555 1.07225 D34 -0.98756 0.00322 0.00000 0.00985 0.00981 -0.97774 D35 1.03048 0.00412 0.00000 0.00973 0.01049 1.04097 D36 -1.10121 0.00036 0.00000 -0.00147 -0.00050 -1.10171 D37 3.12772 0.00065 0.00000 0.00287 0.00376 3.13148 D38 1.76278 0.00242 0.00000 0.02030 0.01905 1.78183 D39 -0.36890 -0.00134 0.00000 0.00911 0.00806 -0.36085 D40 -2.42316 -0.00105 0.00000 0.01345 0.01232 -2.41084 D41 -2.12578 -0.00347 0.00000 -0.01114 -0.01040 -2.13618 D42 -1.99777 0.00975 0.00000 -0.07055 -0.07018 -2.06796 D43 0.93797 0.00159 0.00000 0.02695 0.02798 0.96595 D44 0.02854 -0.00619 0.00000 -0.00605 -0.00564 0.02290 D45 0.15655 0.00703 0.00000 -0.06545 -0.06542 0.09113 D46 3.09229 -0.00113 0.00000 0.03204 0.03275 3.12503 D47 2.17599 -0.00523 0.00000 -0.02161 -0.02190 2.15409 D48 2.30400 0.00799 0.00000 -0.08101 -0.08168 2.22231 D49 -1.04345 -0.00017 0.00000 0.01649 0.01648 -1.02697 D50 1.47357 0.00587 0.00000 -0.07274 -0.07367 1.39990 D51 -1.20081 0.00693 0.00000 -0.05738 -0.05684 -1.25765 D52 3.07470 0.00183 0.00000 0.01074 0.01077 3.08547 D53 -0.10759 -0.00161 0.00000 0.00373 0.00391 -0.10368 D54 -1.02947 0.00319 0.00000 0.02077 0.02068 -1.00880 D55 2.07142 -0.00024 0.00000 0.01376 0.01382 2.08524 D56 0.97672 0.00581 0.00000 0.01331 0.01312 0.98984 D57 -2.20557 0.00237 0.00000 0.00629 0.00627 -2.19930 D58 1.75544 0.00562 0.00000 0.00385 0.00361 1.75906 D59 -1.42684 0.00218 0.00000 -0.00317 -0.00324 -1.43009 D60 3.06807 -0.00201 0.00000 -0.01906 -0.01904 3.04903 D61 -1.14441 -0.00147 0.00000 -0.01505 -0.01497 -1.15937 D62 0.95712 -0.00455 0.00000 -0.02131 -0.02102 0.93610 D63 -1.07917 -0.00304 0.00000 -0.01467 -0.01456 -1.09373 D64 0.99154 -0.00249 0.00000 -0.01065 -0.01049 0.98105 D65 3.09306 -0.00557 0.00000 -0.01692 -0.01654 3.07652 D66 1.05712 -0.00244 0.00000 -0.01257 -0.01259 1.04453 D67 3.12783 -0.00190 0.00000 -0.00855 -0.00852 3.11931 D68 -1.05383 -0.00497 0.00000 -0.01482 -0.01457 -1.06840 D69 0.39103 0.00236 0.00000 -0.00461 -0.00455 0.38648 D70 2.46174 0.00290 0.00000 -0.00059 -0.00048 2.46127 D71 -1.71992 -0.00018 0.00000 -0.00686 -0.00653 -1.72645 D72 2.18843 0.00666 0.00000 0.02925 0.02955 2.21799 D73 -0.91303 0.00071 0.00000 0.01436 0.01480 -0.89823 D74 1.86112 -0.01650 0.00000 -0.00085 -0.00104 1.86008 D75 0.08573 0.01129 0.00000 0.04288 0.04310 0.12883 D76 -3.01573 0.00533 0.00000 0.02800 0.02835 -2.98738 D77 -0.24159 -0.01188 0.00000 0.01278 0.01252 -0.22907 D78 -2.09754 0.00905 0.00000 0.04430 0.04469 -2.05286 D79 1.08418 0.00309 0.00000 0.02942 0.02993 1.11412 D80 -2.42486 -0.01411 0.00000 0.01420 0.01410 -2.41076 D81 -1.57217 -0.01143 0.00000 0.00977 0.00945 -1.56272 D82 1.07948 -0.01297 0.00000 -0.00021 -0.00028 1.07920 D83 -0.00901 -0.00156 0.00000 -0.00799 -0.00792 -0.01693 D84 2.10408 0.00080 0.00000 0.00410 0.00400 2.10808 D85 -2.08781 0.00121 0.00000 0.00473 0.00472 -2.08309 D86 -2.09774 -0.00215 0.00000 -0.00947 -0.00929 -2.10703 D87 0.01535 0.00021 0.00000 0.00262 0.00262 0.01797 D88 2.10665 0.00062 0.00000 0.00325 0.00334 2.10999 D89 2.09611 -0.00239 0.00000 -0.01089 -0.01076 2.08534 D90 -2.07399 -0.00003 0.00000 0.00120 0.00115 -2.07283 D91 0.01731 0.00038 0.00000 0.00184 0.00187 0.01918 D92 3.05678 -0.00853 0.00000 0.03833 0.03900 3.09579 D93 2.91606 -0.01373 0.00000 0.08565 0.09008 3.00614 D94 -0.04149 -0.00111 0.00000 -0.00661 -0.00594 -0.04743 D95 3.07628 0.00260 0.00000 0.00250 0.00300 3.07927 D96 -3.12864 -0.00467 0.00000 -0.03189 -0.03208 3.12246 D97 -0.01088 -0.00096 0.00000 -0.02278 -0.02314 -0.03402 D98 -3.05517 0.00857 0.00000 0.00260 0.00296 -3.05221 D99 -3.02594 0.00982 0.00000 -0.01369 -0.01339 -3.03933 D100 3.05631 -0.00856 0.00000 0.01422 0.01377 3.07008 D101 3.02189 -0.00996 0.00000 0.02333 0.02225 3.04413 D102 0.06623 0.00300 0.00000 0.03528 0.03551 0.10174 D103 0.00666 0.00094 0.00000 0.03546 0.03558 0.04223 D104 0.14547 0.00598 0.00000 0.04037 0.03937 0.18484 D105 0.08590 0.00392 0.00000 0.04055 0.03943 0.12533 D106 -2.95429 0.01137 0.00000 0.01373 0.01381 -2.94048 D107 -2.76942 0.01793 0.00000 0.00548 0.00579 -2.76363 Item Value Threshold Converged? Maximum Force 0.029455 0.000450 NO RMS Force 0.007492 0.000300 NO Maximum Displacement 0.114121 0.001800 NO RMS Displacement 0.020410 0.001200 NO Predicted change in Energy=-9.056216D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.054714 0.901325 -0.752965 2 8 0 0.327461 5.391832 -0.848150 3 6 0 0.768531 4.262472 -0.733570 4 6 0 0.611368 1.962881 -0.629080 5 8 0 -0.082825 3.152799 -0.813117 6 6 0 4.435831 3.722138 -1.331750 7 6 0 3.596051 4.364098 -0.280987 8 6 0 3.561163 1.761531 -0.268406 9 6 0 4.413014 2.413319 -1.319157 10 1 0 5.035171 4.330927 -1.985343 11 1 0 4.994277 1.790803 -1.977534 12 1 0 3.579002 0.683886 -0.394861 13 1 0 3.668430 5.453517 -0.316222 14 6 0 4.055223 2.254859 1.117724 15 1 0 3.392979 1.869466 1.889226 16 1 0 5.065538 1.884506 1.315826 17 6 0 4.058729 3.819403 1.105284 18 1 0 3.411205 4.218280 1.883462 19 1 0 5.073107 4.186505 1.277895 20 6 0 2.063942 3.762185 -0.491060 21 1 0 2.436691 4.836499 -0.560428 22 6 0 2.054236 2.329165 -0.453935 23 1 0 2.266029 1.289239 -0.769224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.499789 0.000000 3 C 3.436164 1.217836 0.000000 4 C 1.205037 3.447651 2.307322 0.000000 5 O 2.256474 2.276583 1.400896 1.389848 0.000000 6 C 5.242726 4.460992 3.754847 4.267933 4.583817 7 C 4.975403 3.472981 2.865315 3.846471 3.909544 8 C 3.642792 4.896122 3.777549 2.978576 3.938399 9 C 4.647739 5.077906 4.128503 3.889937 4.584264 10 H 6.171375 4.957949 4.447003 5.197799 5.381076 11 H 5.166239 6.001840 5.051091 4.588881 5.384038 12 H 3.549102 5.739577 4.562867 3.239991 4.436152 13 H 5.828563 3.383611 3.162622 4.650596 4.428557 14 C 4.619049 5.253710 4.273189 3.872559 4.653804 15 H 4.366061 5.412734 4.415118 3.753392 4.585937 16 H 5.509528 6.279610 5.321561 4.860909 5.713721 17 C 5.291541 4.495642 3.795141 4.282405 4.612710 18 H 5.405458 4.283504 3.719480 4.386203 4.540378 19 H 6.332540 5.337980 4.751961 5.337431 5.659020 20 C 3.505726 2.408034 1.409676 2.316574 2.254701 21 H 4.603964 2.200007 1.772638 3.405025 3.040832 22 C 2.475123 3.537949 2.338570 1.498902 2.318278 23 H 2.245140 4.538231 3.329247 1.792020 2.998649 6 7 8 9 10 6 C 0.000000 7 C 1.490452 0.000000 8 C 2.395773 2.602831 0.000000 9 C 1.309079 2.356006 1.501518 0.000000 10 H 1.075646 2.230917 3.423795 2.123230 0.000000 11 H 2.111623 3.384546 2.230648 1.076500 2.540465 12 H 3.292855 3.682012 1.085185 2.130924 4.236858 13 H 2.148924 1.092389 3.693854 3.286806 2.431903 14 C 2.880572 2.572182 1.552039 2.468100 3.859971 15 H 3.859355 3.312740 2.166866 3.410274 4.875230 16 H 3.283761 3.295084 2.188163 2.765605 4.108967 17 C 2.467956 1.559651 2.523774 2.824980 3.281321 18 H 3.410808 2.177216 3.269349 3.810286 4.197333 19 H 2.726170 2.154842 3.249234 3.213190 3.266652 20 C 2.516789 1.659455 2.508757 2.832548 3.374100 21 H 2.415223 1.282719 3.287118 3.217659 3.006340 22 C 2.895329 2.558917 1.620943 2.513867 3.903618 23 H 3.308093 3.385571 1.466714 2.485061 4.289401 11 12 13 14 15 11 H 0.000000 12 H 2.394394 0.000000 13 H 4.234773 4.771117 0.000000 14 C 3.267689 2.232187 3.526645 0.000000 15 H 4.185950 2.580166 4.217262 1.087341 0.000000 16 H 3.295463 2.564708 4.165733 1.094140 1.768182 17 C 3.807130 3.508852 2.200759 1.564597 2.204550 18 H 4.827634 4.208427 2.535860 2.203664 2.348892 19 H 4.042699 4.159182 2.473792 2.189291 2.926640 20 C 3.831816 3.432286 2.337852 2.970761 3.318808 21 H 4.222049 4.310045 1.399117 3.478607 3.964666 22 C 3.354851 2.243957 3.519398 2.545503 2.737510 23 H 3.025709 1.493486 4.417369 2.773845 2.945172 16 17 18 19 20 16 H 0.000000 17 C 2.191306 0.000000 18 H 2.916424 1.088095 0.000000 19 H 2.302324 1.092484 1.769079 0.000000 20 C 3.974934 2.555536 2.767941 3.516294 0.000000 21 H 4.375549 2.537733 2.702678 3.279117 1.139256 22 C 3.521039 2.944480 3.297506 3.944937 1.433534 23 H 3.541049 3.623436 4.114299 4.523774 2.496734 21 22 23 21 H 0.000000 22 C 2.538570 0.000000 23 H 3.557496 1.107118 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.302389 2.182358 0.016402 2 8 0 -2.045675 -2.310002 -0.013678 3 6 0 -1.592577 -1.179626 -0.004918 4 6 0 -1.731367 1.123125 -0.047435 5 8 0 -2.445823 -0.068964 -0.035073 6 6 0 1.909906 -0.683126 1.254040 7 6 0 1.270503 -1.280029 0.047260 8 6 0 1.235403 1.321300 0.128406 9 6 0 1.888177 0.625339 1.287751 10 1 0 2.384547 -1.319636 1.979701 11 1 0 2.342763 1.219149 2.062085 12 1 0 1.229295 2.393258 0.297211 13 1 0 1.336740 -2.370393 0.053005 14 6 0 1.967999 0.878080 -1.166075 15 1 0 1.452615 1.296184 -2.027399 16 1 0 2.997004 1.249950 -1.167636 17 6 0 1.971044 -0.685806 -1.213157 18 1 0 1.472234 -1.051226 -2.108482 19 1 0 3.000376 -1.051838 -1.217180 20 6 0 -0.275269 -0.677848 0.005358 21 1 0 0.080508 -1.756113 0.098486 22 6 0 -0.279887 0.755581 0.022026 23 1 0 -0.128558 1.781593 0.409465 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2922382 0.7638501 0.5830886 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.7471434425 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.92D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\final project\Dielsalder_react_prod_ENDO_Qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 -0.004525 -0.001942 -0.003252 Ang= -0.68 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.256371330 A.U. after 15 cycles NFock= 15 Conv=0.71D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.008174920 -0.004269844 -0.000828466 2 8 0.007804543 0.005330508 0.000063895 3 6 -0.015612487 -0.001475150 0.017937249 4 6 -0.018083546 0.006127991 0.048393261 5 8 0.018079968 -0.004602536 -0.003070998 6 6 0.000128333 0.002978169 -0.012881099 7 6 0.022986496 0.021709649 0.032592959 8 6 0.022106041 -0.007337479 0.072840337 9 6 -0.002383015 -0.006184917 -0.013231030 10 1 -0.002597302 -0.004007063 0.001681367 11 1 -0.002075663 0.003648767 0.002427035 12 1 0.013339008 -0.001007260 0.011622728 13 1 0.014590596 0.000833456 0.005292750 14 6 0.006845506 -0.005472915 0.002463664 15 1 0.002880763 0.003427333 -0.004877515 16 1 -0.005400704 0.002412527 -0.001311018 17 6 -0.005666259 0.007017906 0.005901851 18 1 0.002977736 -0.003047657 -0.004687660 19 1 -0.006235020 -0.000778304 -0.001944587 20 6 -0.047715334 -0.001560100 -0.035093763 21 1 0.016712605 0.004866216 -0.026287783 22 6 -0.019798960 -0.030207298 0.003022938 23 1 -0.011058226 0.011598002 -0.100026116 ------------------------------------------------------------------- Cartesian Forces: Max 0.100026116 RMS 0.020557080 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025081894 RMS 0.006109879 Search for a saddle point. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.04691 -0.04407 -0.00191 0.00127 0.00402 Eigenvalues --- 0.00776 0.01054 0.01358 0.01527 0.01610 Eigenvalues --- 0.01756 0.02258 0.02274 0.02641 0.02702 Eigenvalues --- 0.03042 0.03247 0.03382 0.03635 0.03842 Eigenvalues --- 0.03984 0.04226 0.04396 0.04753 0.05956 Eigenvalues --- 0.06282 0.06992 0.07838 0.08028 0.08658 Eigenvalues --- 0.11644 0.11991 0.12366 0.12538 0.12803 Eigenvalues --- 0.13617 0.15473 0.17442 0.19839 0.20958 Eigenvalues --- 0.22050 0.23702 0.24828 0.25098 0.25395 Eigenvalues --- 0.25719 0.26228 0.27966 0.28512 0.29629 Eigenvalues --- 0.30012 0.30301 0.30710 0.31002 0.31307 Eigenvalues --- 0.33576 0.34529 0.35586 0.35647 0.46197 Eigenvalues --- 0.56735 0.85395 0.865151000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R18 A59 D16 A57 D74 1 0.28082 -0.26183 0.25172 -0.22914 -0.18793 A55 A58 D80 D107 D81 1 0.18740 -0.18188 -0.18045 0.17737 -0.15719 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.01285 -0.02306 0.04432 -0.04691 2 R2 -0.00117 0.00298 -0.02560 -0.04407 3 R3 0.01249 0.01517 0.00018 -0.00191 4 R4 0.07856 -0.04332 -0.00078 0.00127 5 R5 0.02497 -0.02383 0.00019 0.00402 6 R6 -0.01969 0.15564 0.00264 0.00776 7 R7 0.02693 -0.01801 -0.00870 0.01054 8 R8 0.03765 0.00595 0.00395 0.01358 9 R9 0.01884 -0.00047 -0.00568 0.01527 10 R10 0.02104 0.00526 0.01369 0.01610 11 R11 -0.00552 0.01086 0.00103 0.01756 12 R12 -0.23298 0.06067 0.00932 0.02258 13 R13 -0.10556 -0.12736 -0.01701 0.02274 14 R14 0.01898 0.02182 0.00312 0.02641 15 R15 0.02760 -0.00689 0.00975 0.02702 16 R16 -0.00065 -0.00106 0.01108 0.03042 17 R17 -0.19629 -0.13096 -0.00422 0.03247 18 R18 -0.28978 0.28082 0.00193 0.03382 19 R19 0.01790 0.00203 0.00331 0.03635 20 R20 -0.23908 0.12933 0.00348 0.03842 21 R21 -0.10748 -0.04332 0.00159 0.03984 22 R22 0.03413 0.00212 0.00353 0.04226 23 R23 0.02697 0.00273 0.00506 0.04396 24 R24 -0.03750 -0.00128 -0.00452 0.04753 25 R25 0.03329 0.00266 -0.00049 0.05956 26 R26 0.02877 -0.00083 0.01091 0.06282 27 R27 -0.08868 0.04504 0.02628 0.06992 28 R28 -0.06266 0.01426 0.00367 0.07838 29 R29 -0.05864 -0.01218 0.00807 0.08028 30 A1 -0.04373 -0.00243 -0.00094 0.08658 31 A2 0.03526 0.00416 0.00162 0.11644 32 A3 0.00864 -0.00330 -0.00303 0.11991 33 A4 -0.04276 -0.00233 0.00237 0.12366 34 A5 0.04107 -0.02799 0.00351 0.12538 35 A6 0.01060 0.01873 -0.00477 0.12803 36 A7 -0.02925 0.00024 0.00022 0.13617 37 A8 0.00043 -0.03297 0.00021 0.15473 38 A9 -0.00800 0.01350 0.00211 0.17442 39 A10 0.00863 0.01972 -0.00730 0.19839 40 A11 0.01357 0.02096 0.03125 0.20958 41 A12 -0.02460 -0.00543 0.00151 0.22050 42 A13 0.03534 -0.01472 -0.00092 0.23702 43 A14 0.10499 0.03205 -0.00266 0.24828 44 A15 0.01466 -0.03114 -0.00313 0.25098 45 A16 0.00506 0.02971 0.00612 0.25395 46 A17 -0.04866 -0.00152 -0.00004 0.25719 47 A18 -0.07797 -0.03086 0.01470 0.26228 48 A19 0.03146 -0.02071 -0.00322 0.27966 49 A20 -0.02408 -0.02752 0.01737 0.28512 50 A21 0.03065 0.02468 0.00055 0.29629 51 A22 0.18128 -0.10720 0.00141 0.30012 52 A23 -0.02332 0.03562 0.02298 0.30301 53 A24 0.04108 -0.06618 -0.00072 0.30710 54 A25 -0.05554 0.05659 -0.00242 0.31002 55 A26 -0.14296 0.14789 0.00390 0.31307 56 A27 -0.01940 0.02065 0.00023 0.33576 57 A28 0.01981 -0.01285 -0.00180 0.34529 58 A29 0.00027 -0.00753 -0.00619 0.35586 59 A30 0.00114 -0.01020 -0.00076 0.35647 60 A31 -0.01844 0.04474 -0.01689 0.46197 61 A32 0.02065 -0.03224 0.01299 0.56735 62 A33 -0.00356 -0.00277 0.00166 0.85395 63 A34 -0.00437 -0.00281 0.00429 0.86515 64 A35 0.00417 0.00412 0.000001000.00000 65 A36 -0.00302 0.02264 0.000001000.00000 66 A37 -0.00152 0.00543 0.000001000.00000 67 A38 0.01000 -0.03152 0.000001000.00000 68 A39 -0.00612 -0.00790 0.000001000.00000 69 A40 0.00571 0.00798 0.000001000.00000 70 A41 -0.00456 0.00221 0.000001000.00000 71 A42 -0.02413 -0.06799 0.000001000.00000 72 A43 -0.06004 0.01000 0.000001000.00000 73 A44 -0.02395 0.07087 0.000001000.00000 74 A45 0.03254 -0.08122 0.000001000.00000 75 A46 0.04696 -0.00242 0.000001000.00000 76 A47 -0.08399 0.08087 0.000001000.00000 77 A48 0.03237 0.09255 0.000001000.00000 78 A49 -0.06001 0.07515 0.000001000.00000 79 A50 -0.00809 0.10600 0.000001000.00000 80 A51 -0.06722 0.09260 0.000001000.00000 81 A52 0.03521 -0.08834 0.000001000.00000 82 A53 -0.05051 -0.05487 0.000001000.00000 83 A54 0.03122 -0.00414 0.000001000.00000 84 A55 -0.06365 0.18740 0.000001000.00000 85 A56 -0.01530 -0.14321 0.000001000.00000 86 A57 0.19846 -0.22914 0.000001000.00000 87 A58 0.02609 -0.18188 0.000001000.00000 88 A59 0.13517 -0.26183 0.000001000.00000 89 D1 -0.01190 0.04619 0.000001000.00000 90 D2 -0.00397 -0.02396 0.000001000.00000 91 D3 -0.04497 -0.02157 0.000001000.00000 92 D4 0.02863 0.05268 0.000001000.00000 93 D5 -0.00374 -0.03987 0.000001000.00000 94 D6 -0.05290 0.06071 0.000001000.00000 95 D7 0.02070 0.13497 0.000001000.00000 96 D8 -0.01167 0.04241 0.000001000.00000 97 D9 -0.05403 0.08918 0.000001000.00000 98 D10 0.01711 -0.00049 0.000001000.00000 99 D11 0.10679 -0.08496 0.000001000.00000 100 D12 0.05324 -0.07852 0.000001000.00000 101 D13 -0.14522 0.15062 0.000001000.00000 102 D14 0.03259 0.01614 0.000001000.00000 103 D15 -0.02096 0.02258 0.000001000.00000 104 D16 -0.21942 0.25172 0.000001000.00000 105 D17 0.03004 -0.02491 0.000001000.00000 106 D18 0.01972 0.00435 0.000001000.00000 107 D19 0.06952 0.01536 0.000001000.00000 108 D20 0.03820 0.02293 0.000001000.00000 109 D21 0.01030 -0.02996 0.000001000.00000 110 D22 -0.00003 -0.00069 0.000001000.00000 111 D23 0.04978 0.01031 0.000001000.00000 112 D24 0.01846 0.01789 0.000001000.00000 113 D25 0.00160 -0.00011 0.000001000.00000 114 D26 -0.01447 -0.00648 0.000001000.00000 115 D27 0.02200 0.00489 0.000001000.00000 116 D28 0.00593 -0.00148 0.000001000.00000 117 D29 -0.02694 0.00085 0.000001000.00000 118 D30 -0.01621 -0.00788 0.000001000.00000 119 D31 -0.01557 0.00418 0.000001000.00000 120 D32 -0.03675 -0.00193 0.000001000.00000 121 D33 -0.02603 -0.01066 0.000001000.00000 122 D34 -0.02538 0.00140 0.000001000.00000 123 D35 -0.01997 -0.01889 0.000001000.00000 124 D36 -0.00925 -0.02762 0.000001000.00000 125 D37 -0.00860 -0.01556 0.000001000.00000 126 D38 0.00865 0.00019 0.000001000.00000 127 D39 0.01938 -0.00854 0.000001000.00000 128 D40 0.02003 0.00352 0.000001000.00000 129 D41 -0.01389 0.03018 0.000001000.00000 130 D42 -0.11132 -0.06147 0.000001000.00000 131 D43 -0.05642 0.04966 0.000001000.00000 132 D44 0.03310 0.06538 0.000001000.00000 133 D45 -0.06433 -0.02628 0.000001000.00000 134 D46 -0.00943 0.08486 0.000001000.00000 135 D47 0.01990 0.04316 0.000001000.00000 136 D48 -0.07753 -0.04849 0.000001000.00000 137 D49 -0.02263 0.06265 0.000001000.00000 138 D50 -0.04370 -0.05754 0.000001000.00000 139 D51 -0.04688 -0.04576 0.000001000.00000 140 D52 0.01624 -0.05449 0.000001000.00000 141 D53 0.03204 -0.04870 0.000001000.00000 142 D54 -0.00854 -0.04208 0.000001000.00000 143 D55 0.00726 -0.03629 0.000001000.00000 144 D56 -0.06939 0.02225 0.000001000.00000 145 D57 -0.05359 0.02804 0.000001000.00000 146 D58 -0.02042 0.02485 0.000001000.00000 147 D59 -0.00461 0.03064 0.000001000.00000 148 D60 0.02647 0.01446 0.000001000.00000 149 D61 0.01175 0.03165 0.000001000.00000 150 D62 0.01868 0.04329 0.000001000.00000 151 D63 0.03332 -0.00879 0.000001000.00000 152 D64 0.01860 0.00840 0.000001000.00000 153 D65 0.02552 0.02004 0.000001000.00000 154 D66 0.03002 -0.02877 0.000001000.00000 155 D67 0.01530 -0.01158 0.000001000.00000 156 D68 0.02222 0.00006 0.000001000.00000 157 D69 -0.06959 0.02314 0.000001000.00000 158 D70 -0.08431 0.04033 0.000001000.00000 159 D71 -0.07738 0.05197 0.000001000.00000 160 D72 -0.03918 0.04352 0.000001000.00000 161 D73 0.01620 0.03741 0.000001000.00000 162 D74 0.23920 -0.18793 0.000001000.00000 163 D75 -0.11917 0.09126 0.000001000.00000 164 D76 -0.06379 0.08514 0.000001000.00000 165 D77 0.15921 -0.14019 0.000001000.00000 166 D78 -0.07910 0.05100 0.000001000.00000 167 D79 -0.02372 0.04488 0.000001000.00000 168 D80 0.19928 -0.18045 0.000001000.00000 169 D81 0.13953 -0.15719 0.000001000.00000 170 D82 0.19284 -0.14547 0.000001000.00000 171 D83 0.00971 -0.04774 0.000001000.00000 172 D84 0.00151 -0.03067 0.000001000.00000 173 D85 -0.00434 -0.02774 0.000001000.00000 174 D86 -0.00215 -0.01310 0.000001000.00000 175 D87 -0.01036 0.00398 0.000001000.00000 176 D88 -0.01621 0.00691 0.000001000.00000 177 D89 0.00234 -0.01054 0.000001000.00000 178 D90 -0.00587 0.00653 0.000001000.00000 179 D91 -0.01172 0.00946 0.000001000.00000 180 D92 0.06401 0.05806 0.000001000.00000 181 D93 0.12363 0.07427 0.000001000.00000 182 D94 0.02068 -0.03926 0.000001000.00000 183 D95 -0.01339 -0.03334 0.000001000.00000 184 D96 0.05166 -0.05035 0.000001000.00000 185 D97 0.01759 -0.04442 0.000001000.00000 186 D98 -0.08414 0.04101 0.000001000.00000 187 D99 -0.11092 0.05570 0.000001000.00000 188 D100 0.07884 -0.00428 0.000001000.00000 189 D101 0.10466 -0.03578 0.000001000.00000 190 D102 -0.05175 0.12360 0.000001000.00000 191 D103 -0.04348 0.13589 0.000001000.00000 192 D104 -0.08358 0.14235 0.000001000.00000 193 D105 -0.07531 0.15464 0.000001000.00000 194 D106 -0.13109 0.09972 0.000001000.00000 195 D107 -0.22519 0.17737 0.000001000.00000 RFO step: Lambda0=2.668756028D-02 Lambda=-6.25573046D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.434 Iteration 1 RMS(Cart)= 0.02144329 RMS(Int)= 0.00220164 Iteration 2 RMS(Cart)= 0.00146759 RMS(Int)= 0.00115676 Iteration 3 RMS(Cart)= 0.00000940 RMS(Int)= 0.00115672 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00115672 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27719 0.00007 0.00000 0.00326 0.00326 2.28045 R2 2.30138 0.00211 0.00000 -0.00668 -0.00668 2.29470 R3 2.64731 0.00085 0.00000 -0.00997 -0.00959 2.63772 R4 2.66390 -0.00549 0.00000 0.02869 0.02849 2.69240 R5 2.62643 -0.00139 0.00000 0.00204 0.00246 2.62890 R6 2.83251 -0.00589 0.00000 -0.05495 -0.05501 2.77750 R7 2.81655 0.00472 0.00000 0.00465 0.00465 2.82120 R8 2.47380 -0.00108 0.00000 -0.00229 -0.00280 2.47100 R9 2.03268 -0.00474 0.00000 -0.00431 -0.00431 2.02836 R10 2.06432 -0.00342 0.00000 -0.00984 -0.00791 2.05640 R11 2.94731 -0.00023 0.00000 -0.00941 -0.00998 2.93734 R12 3.13591 0.02508 0.00000 0.02281 0.01979 3.15570 R13 2.42399 0.00443 0.00000 0.09404 0.09152 2.51551 R14 2.83746 0.00520 0.00000 -0.00756 -0.00801 2.82945 R15 2.05070 -0.00352 0.00000 -0.00208 -0.00220 2.04850 R16 2.93293 0.00000 0.00000 -0.00549 -0.00488 2.92805 R17 3.06314 0.01466 0.00000 0.07383 0.07410 3.13724 R18 2.77169 0.01954 0.00000 -0.05062 -0.05076 2.72093 R19 2.03429 -0.00472 0.00000 -0.00509 -0.00509 2.02920 R20 2.82228 0.01375 0.00000 0.02090 0.02125 2.84353 R21 2.64395 0.00662 0.00000 0.08275 0.08280 2.72675 R22 2.05478 -0.00643 0.00000 -0.00750 -0.00750 2.04728 R23 2.06762 -0.00604 0.00000 -0.00762 -0.00762 2.06000 R24 2.95666 0.00910 0.00000 0.01018 0.01024 2.96690 R25 2.05620 -0.00624 0.00000 -0.00834 -0.00834 2.04786 R26 2.06450 -0.00636 0.00000 -0.00566 -0.00566 2.05883 R27 2.15288 0.01870 0.00000 0.00028 0.00418 2.15707 R28 2.70899 0.01637 0.00000 0.02950 0.02944 2.73842 R29 2.09215 0.01107 0.00000 0.01499 0.01646 2.10861 A1 2.10496 0.01404 0.00000 0.01043 0.01025 2.11522 A2 2.31599 -0.00696 0.00000 -0.00724 -0.00739 2.30860 A3 1.86201 -0.00708 0.00000 -0.00221 -0.00297 1.85903 A4 2.10583 0.01142 0.00000 0.00762 0.00763 2.11346 A5 2.30764 -0.00884 0.00000 -0.00217 -0.00222 2.30543 A6 1.86195 -0.00329 0.00000 -0.00202 -0.00231 1.85965 A7 1.94670 0.00975 0.00000 0.01051 0.01076 1.95746 A8 1.99767 0.00010 0.00000 0.01087 0.01054 2.00821 A9 2.09272 0.00167 0.00000 -0.00168 -0.00154 2.09118 A10 2.19127 -0.00192 0.00000 -0.00946 -0.00926 2.18201 A11 1.94924 -0.00155 0.00000 -0.02677 -0.02592 1.92332 A12 1.88500 0.00250 0.00000 0.01527 0.01593 1.90093 A13 1.84910 -0.00269 0.00000 0.00551 0.00569 1.85480 A14 2.11098 -0.00577 0.00000 -0.08530 -0.08586 2.02512 A15 1.93618 -0.00068 0.00000 0.01520 0.01392 1.95010 A16 2.00294 0.00373 0.00000 -0.00069 -0.00218 2.00076 A17 1.83354 -0.00131 0.00000 -0.00661 -0.00545 1.82809 A18 2.20232 0.00252 0.00000 0.06646 0.06595 2.26827 A19 1.91792 -0.00260 0.00000 -0.00580 -0.00562 1.91230 A20 1.88222 0.00146 0.00000 0.02045 0.02033 1.90255 A21 1.87058 -0.00064 0.00000 -0.00909 -0.00887 1.86171 A22 1.98427 -0.01082 0.00000 -0.02226 -0.02213 1.96214 A23 1.99818 0.00176 0.00000 -0.01203 -0.01211 1.98606 A24 1.92805 -0.00142 0.00000 0.02459 0.02431 1.95235 A25 1.86173 0.00146 0.00000 -0.01844 -0.01810 1.84364 A26 2.33008 0.00901 0.00000 -0.00822 -0.00862 2.32146 A27 2.03826 0.00369 0.00000 -0.00449 -0.00523 2.03302 A28 2.16865 -0.00315 0.00000 0.00132 0.00169 2.17034 A29 2.07521 -0.00067 0.00000 0.00291 0.00328 2.07849 A30 1.90408 -0.00054 0.00000 0.00248 0.00227 1.90634 A31 1.92629 0.00103 0.00000 -0.01630 -0.01611 1.91018 A32 1.88753 -0.00065 0.00000 0.01207 0.01204 1.89956 A33 1.89015 0.00034 0.00000 0.00310 0.00309 1.89323 A34 1.94060 0.00171 0.00000 0.00096 0.00056 1.94116 A35 1.91542 -0.00187 0.00000 -0.00263 -0.00223 1.91320 A36 1.93439 0.00202 0.00000 -0.00927 -0.01056 1.92382 A37 1.90827 0.00009 0.00000 -0.00059 0.00001 1.90828 A38 1.87394 -0.00222 0.00000 0.00923 0.00938 1.88332 A39 1.93858 0.00141 0.00000 0.00302 0.00274 1.94132 A40 1.91435 -0.00209 0.00000 -0.00431 -0.00324 1.91112 A41 1.89270 0.00064 0.00000 0.00236 0.00212 1.89482 A42 2.40606 0.00084 0.00000 0.03642 0.03494 2.44100 A43 1.52631 0.00811 0.00000 0.00443 0.00670 1.53301 A44 1.93157 0.00242 0.00000 -0.03035 -0.02927 1.90231 A45 0.88096 -0.00701 0.00000 0.03603 0.03572 0.91668 A46 1.94503 -0.00315 0.00000 -0.00701 -0.00694 1.93809 A47 3.45788 0.01054 0.00000 -0.02592 -0.02256 3.43532 A48 3.04967 -0.00148 0.00000 -0.12627 -0.12827 2.92140 A49 1.50592 0.00599 0.00000 -0.02762 -0.02946 1.47646 A50 2.33683 0.00213 0.00000 -0.07056 -0.07368 2.26315 A51 2.53695 0.00503 0.00000 -0.01436 -0.01318 2.52377 A52 1.82118 -0.00191 0.00000 0.02415 0.02386 1.84504 A53 1.49205 0.00564 0.00000 0.03797 0.03875 1.53080 A54 1.92488 -0.00305 0.00000 -0.00982 -0.01071 1.91417 A55 1.07676 0.00296 0.00000 -0.05366 -0.05328 1.02348 A56 3.31323 0.00373 0.00000 0.06212 0.06262 3.37584 A57 2.80248 -0.01428 0.00000 0.01325 0.01309 2.81556 A58 1.33791 -0.00282 0.00000 0.05676 0.05704 1.39495 A59 2.06863 -0.01052 0.00000 0.05511 0.05461 2.12324 D1 -3.11943 0.00160 0.00000 -0.03479 -0.03549 3.12827 D2 0.00222 0.00125 0.00000 0.00871 0.00902 0.01125 D3 -0.03264 0.00422 0.00000 0.00609 0.00754 -0.02510 D4 -0.08531 -0.00137 0.00000 -0.08396 -0.08598 -0.17129 D5 -3.13498 0.00011 0.00000 0.04231 0.04228 -3.09269 D6 3.13230 0.00430 0.00000 -0.04516 -0.04421 3.08809 D7 3.07964 -0.00130 0.00000 -0.13520 -0.13774 2.94190 D8 0.02997 0.00018 0.00000 -0.00893 -0.00947 0.02049 D9 -3.05505 0.00399 0.00000 -0.03197 -0.03245 -3.08750 D10 -0.03143 -0.00228 0.00000 -0.00632 -0.00612 -0.03756 D11 -0.06549 -0.00799 0.00000 0.03404 0.03369 -0.03180 D12 3.05153 -0.00329 0.00000 0.03214 0.03203 3.08356 D13 0.24905 0.01099 0.00000 0.01890 0.01894 0.26800 D14 -3.06994 -0.00274 0.00000 0.00328 0.00235 -3.06759 D15 0.04708 0.00197 0.00000 0.00138 0.00069 0.04777 D16 -2.75540 0.01625 0.00000 -0.01187 -0.01240 -2.76779 D17 3.11592 -0.00460 0.00000 0.00113 0.00119 3.11711 D18 0.98237 -0.00445 0.00000 -0.01118 -0.01020 0.97217 D19 -0.97485 -0.00280 0.00000 -0.01294 -0.01383 -0.98868 D20 -1.75322 -0.00364 0.00000 -0.02327 -0.02111 -1.77433 D21 0.03050 -0.00180 0.00000 0.00645 0.00611 0.03662 D22 -2.10304 -0.00165 0.00000 -0.00586 -0.00528 -2.10832 D23 2.22292 0.00000 0.00000 -0.00762 -0.00891 2.21401 D24 1.44455 -0.00084 0.00000 -0.01795 -0.01619 1.42836 D25 -0.00026 -0.00008 0.00000 0.00090 0.00092 0.00066 D26 -3.09149 0.00292 0.00000 0.00681 0.00657 -3.08492 D27 3.08147 -0.00293 0.00000 -0.00442 -0.00396 3.07751 D28 -0.00975 0.00008 0.00000 0.00149 0.00169 -0.00806 D29 -0.92670 0.00523 0.00000 0.00881 0.00834 -0.91837 D30 -3.06939 0.00206 0.00000 0.01154 0.01184 -3.05755 D31 1.16381 0.00249 0.00000 0.00391 0.00403 1.16784 D32 -3.06826 0.00594 0.00000 0.02235 0.02110 -3.04716 D33 1.07225 0.00277 0.00000 0.02509 0.02459 1.09684 D34 -0.97774 0.00319 0.00000 0.01746 0.01679 -0.96095 D35 1.04097 0.00264 0.00000 0.01852 0.01910 1.06007 D36 -1.10171 -0.00053 0.00000 0.02126 0.02260 -1.07911 D37 3.13148 -0.00011 0.00000 0.01363 0.01479 -3.13691 D38 1.78183 0.00191 0.00000 -0.02431 -0.02675 1.75508 D39 -0.36085 -0.00126 0.00000 -0.02158 -0.02325 -0.38410 D40 -2.41084 -0.00083 0.00000 -0.02921 -0.03106 -2.44189 D41 -2.13618 -0.00171 0.00000 0.01533 0.01531 -2.12087 D42 -2.06796 0.00597 0.00000 0.13004 0.13156 -1.93640 D43 0.96595 0.00251 0.00000 -0.02143 -0.02019 0.94575 D44 0.02290 -0.00327 0.00000 -0.01526 -0.01492 0.00799 D45 0.09113 0.00440 0.00000 0.09946 0.10133 0.19246 D46 3.12503 0.00095 0.00000 -0.05201 -0.05042 3.07461 D47 2.15409 -0.00280 0.00000 -0.00128 -0.00263 2.15146 D48 2.22231 0.00487 0.00000 0.11344 0.11361 2.33593 D49 -1.02697 0.00142 0.00000 -0.03803 -0.03814 -1.06511 D50 1.39990 0.00316 0.00000 0.10336 0.10319 1.50309 D51 -1.25765 0.00469 0.00000 0.11153 0.11417 -1.14348 D52 3.08547 0.00162 0.00000 0.02969 0.02956 3.11503 D53 -0.10368 -0.00130 0.00000 0.02408 0.02419 -0.07949 D54 -1.00880 0.00310 0.00000 0.02466 0.02439 -0.98440 D55 2.08524 0.00018 0.00000 0.01905 0.01902 2.10427 D56 0.98984 0.00519 0.00000 0.00877 0.00877 0.99862 D57 -2.19930 0.00226 0.00000 0.00316 0.00341 -2.19590 D58 1.75906 0.00493 0.00000 0.00275 0.00213 1.76119 D59 -1.43009 0.00200 0.00000 -0.00286 -0.00324 -1.43333 D60 3.04903 -0.00185 0.00000 -0.01489 -0.01484 3.03419 D61 -1.15937 -0.00115 0.00000 -0.01935 -0.01930 -1.17867 D62 0.93610 -0.00321 0.00000 -0.02477 -0.02424 0.91186 D63 -1.09373 -0.00293 0.00000 -0.01519 -0.01521 -1.10894 D64 0.98105 -0.00223 0.00000 -0.01965 -0.01967 0.96138 D65 3.07652 -0.00429 0.00000 -0.02507 -0.02461 3.05191 D66 1.04453 -0.00254 0.00000 -0.00509 -0.00514 1.03939 D67 3.11931 -0.00183 0.00000 -0.00956 -0.00960 3.10971 D68 -1.06840 -0.00390 0.00000 -0.01498 -0.01455 -1.08295 D69 0.38648 0.00264 0.00000 0.01515 0.01548 0.40196 D70 2.46127 0.00334 0.00000 0.01069 0.01102 2.47229 D71 -1.72645 0.00128 0.00000 0.00527 0.00608 -1.72037 D72 2.21799 0.00580 0.00000 -0.02912 -0.02877 2.18922 D73 -0.89823 0.00092 0.00000 -0.02740 -0.02733 -0.92556 D74 1.86008 -0.01560 0.00000 -0.02364 -0.02371 1.83637 D75 0.12883 0.01014 0.00000 -0.03059 -0.03034 0.09850 D76 -2.98738 0.00526 0.00000 -0.02887 -0.02890 -3.01627 D77 -0.22907 -0.01126 0.00000 -0.02511 -0.02527 -0.25434 D78 -2.05286 0.00788 0.00000 -0.01885 -0.01825 -2.07111 D79 1.11412 0.00300 0.00000 -0.01713 -0.01681 1.09731 D80 -2.41076 -0.01352 0.00000 -0.01337 -0.01319 -2.42395 D81 -1.56272 -0.01115 0.00000 -0.00946 -0.00949 -1.57221 D82 1.07920 -0.01302 0.00000 -0.03210 -0.03196 1.04724 D83 -0.01693 -0.00217 0.00000 0.01592 0.01565 -0.00128 D84 2.10808 0.00030 0.00000 0.01087 0.01029 2.11836 D85 -2.08309 0.00064 0.00000 0.01292 0.01255 -2.07054 D86 -2.10703 -0.00212 0.00000 0.00465 0.00478 -2.10225 D87 0.01797 0.00035 0.00000 -0.00040 -0.00058 0.01739 D88 2.10999 0.00069 0.00000 0.00164 0.00168 2.11167 D89 2.08534 -0.00241 0.00000 0.00190 0.00203 2.08738 D90 -2.07283 0.00006 0.00000 -0.00316 -0.00333 -2.07617 D91 0.01918 0.00040 0.00000 -0.00111 -0.00107 0.01811 D92 3.09579 -0.00509 0.00000 -0.07510 -0.07281 3.02298 D93 3.00614 -0.00908 0.00000 -0.16361 -0.15434 2.85180 D94 -0.04743 -0.00157 0.00000 0.00447 0.00521 -0.04222 D95 3.07927 0.00140 0.00000 0.00307 0.00396 3.08323 D96 3.12246 -0.00460 0.00000 0.02936 0.02800 -3.13272 D97 -0.03402 -0.00162 0.00000 0.02795 0.02675 -0.00727 D98 -3.05221 0.00709 0.00000 0.00538 0.00592 -3.04629 D99 -3.03933 0.00837 0.00000 0.02242 0.02279 -3.01654 D100 3.07008 -0.00656 0.00000 -0.03960 -0.03857 3.03151 D101 3.04413 -0.00827 0.00000 -0.04928 -0.04873 2.99541 D102 0.10174 0.00431 0.00000 -0.05418 -0.05444 0.04730 D103 0.04223 0.00291 0.00000 -0.06802 -0.06892 -0.02669 D104 0.18484 0.00666 0.00000 -0.05173 -0.05197 0.13287 D105 0.12533 0.00525 0.00000 -0.06557 -0.06645 0.05888 D106 -2.94048 0.01009 0.00000 0.00064 0.00059 -2.93989 D107 -2.76363 0.01662 0.00000 0.02209 0.02267 -2.74096 Item Value Threshold Converged? Maximum Force 0.025082 0.000450 NO RMS Force 0.006110 0.000300 NO Maximum Displacement 0.173771 0.001800 NO RMS Displacement 0.021155 0.001200 NO Predicted change in Energy=-1.126676D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.079593 0.892964 -0.762450 2 8 0 0.290029 5.394851 -0.829471 3 6 0 0.736528 4.273294 -0.698038 4 6 0 0.622252 1.964177 -0.642889 5 8 0 -0.085112 3.150432 -0.809441 6 6 0 4.431755 3.713112 -1.331327 7 6 0 3.610969 4.362964 -0.266999 8 6 0 3.573664 1.755513 -0.268637 9 6 0 4.409635 2.405707 -1.327053 10 1 0 5.026345 4.316949 -1.990077 11 1 0 4.983177 1.787825 -1.992135 12 1 0 3.614317 0.678478 -0.384585 13 1 0 3.705668 5.445330 -0.327824 14 6 0 4.043347 2.252726 1.121687 15 1 0 3.373180 1.870602 1.882313 16 1 0 5.045726 1.874411 1.322794 17 6 0 4.063229 3.822613 1.118481 18 1 0 3.416165 4.224823 1.889128 19 1 0 5.078484 4.173813 1.299858 20 6 0 2.054899 3.788422 -0.459875 21 1 0 2.432830 4.848169 -0.652384 22 6 0 2.030814 2.339520 -0.454844 23 1 0 2.302371 1.304941 -0.772606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.507301 0.000000 3 C 3.444175 1.214301 0.000000 4 C 1.206761 3.451769 2.312600 0.000000 5 O 2.263957 2.275643 1.395823 1.391152 0.000000 6 C 5.217104 4.498222 3.790721 4.247944 4.581601 7 C 4.975639 3.522756 2.907963 3.850701 3.927530 8 C 3.632681 4.933718 3.817453 2.982354 3.952836 9 C 4.621301 5.114071 4.168363 3.873925 4.585334 10 H 6.140122 4.994153 4.480380 5.171700 5.374166 11 H 5.134007 6.032252 5.087855 4.568285 5.379871 12 H 3.561328 5.787313 4.615476 3.266832 4.469545 13 H 5.836211 3.452650 3.213491 4.661024 4.457413 14 C 4.594591 5.269474 4.281255 3.860165 4.645353 15 H 4.335696 5.411093 4.402621 3.735372 4.565445 16 H 5.474848 6.296221 5.329877 4.841393 5.700891 17 C 5.290567 4.528078 3.817040 4.289118 4.623575 18 H 5.409701 4.304936 3.725082 4.396315 4.549234 19 H 6.325030 5.380918 4.780593 5.339922 5.670906 20 C 3.518105 2.414949 1.424754 2.326766 2.260282 21 H 4.603639 2.218517 1.791649 3.405245 3.040890 22 C 2.448348 3.536343 2.339615 1.469792 2.293569 23 H 2.260657 4.558522 3.356865 1.809480 3.017826 6 7 8 9 10 6 C 0.000000 7 C 1.492914 0.000000 8 C 2.387011 2.607718 0.000000 9 C 1.307599 2.364833 1.497279 0.000000 10 H 1.073363 2.230338 3.410952 2.114894 0.000000 11 H 2.108901 3.389748 2.226705 1.073808 2.529493 12 H 3.282306 3.686363 1.084021 2.122286 4.220178 13 H 2.129507 1.088203 3.692652 3.276177 2.404271 14 C 2.881122 2.562909 1.549459 2.480705 3.861395 15 H 3.852649 3.299690 2.163337 3.414763 4.869597 16 H 3.286661 3.283118 2.171119 2.776432 4.116003 17 C 2.479790 1.554372 2.537060 2.847499 3.291670 18 H 3.415348 2.169312 3.283024 3.826223 4.201119 19 H 2.748388 2.155092 3.251590 3.236390 3.293460 20 C 2.532696 1.669926 2.544787 2.865079 3.383837 21 H 2.396877 1.331149 3.318627 3.213807 2.966132 22 C 2.901637 2.574199 1.660158 2.534545 3.903892 23 H 3.262780 3.364457 1.439856 2.441241 4.239630 11 12 13 14 15 11 H 0.000000 12 H 2.385089 0.000000 13 H 4.216551 4.768065 0.000000 14 C 3.285620 2.220626 3.522475 0.000000 15 H 4.196462 2.572573 4.215915 1.083372 0.000000 16 H 3.316650 2.528701 4.155931 1.090106 1.763657 17 C 3.829177 3.513732 2.202920 1.570016 2.206798 18 H 4.843417 4.217297 2.547219 2.207145 2.354623 19 H 4.066847 4.147108 2.480066 2.189482 2.924397 20 C 3.863292 3.479828 2.342610 2.968775 3.301779 21 H 4.202964 4.342114 1.442934 3.532339 4.021797 22 C 3.374030 2.295971 3.530910 2.557982 2.735715 23 H 2.984484 1.504732 4.394303 2.741831 2.918081 16 17 18 19 20 16 H 0.000000 17 C 2.191469 0.000000 18 H 2.915586 1.083680 0.000000 19 H 2.299751 1.089487 1.764411 0.000000 20 C 3.973210 2.554558 2.749783 3.519553 0.000000 21 H 4.424002 2.616473 2.795495 3.356410 1.141471 22 C 3.530725 2.967428 3.311762 3.966347 1.449111 23 H 3.498713 3.607700 4.105006 4.498037 2.515298 21 22 23 21 H 0.000000 22 C 2.548325 0.000000 23 H 3.547667 1.115828 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.254741 2.214235 0.010182 2 8 0 -2.100348 -2.290407 -0.001036 3 6 0 -1.627491 -1.172176 -0.023241 4 6 0 -1.709256 1.138924 -0.039044 5 8 0 -2.445658 -0.041301 -0.029885 6 6 0 1.902930 -0.676589 1.265202 7 6 0 1.276970 -1.290310 0.056769 8 6 0 1.263654 1.316656 0.117978 9 6 0 1.893791 0.630738 1.290277 10 1 0 2.366432 -1.303585 2.002868 11 1 0 2.346560 1.225151 2.061469 12 1 0 1.292993 2.390044 0.266568 13 1 0 1.349611 -2.374976 0.105840 14 6 0 1.966771 0.845822 -1.180008 15 1 0 1.444844 1.254581 -2.036864 16 1 0 2.992303 1.215250 -1.191696 17 6 0 1.971511 -0.723836 -1.213189 18 1 0 1.466965 -1.099202 -2.095740 19 1 0 2.999606 -1.084293 -1.221707 20 6 0 -0.283431 -0.699605 -0.013016 21 1 0 0.044953 -1.768539 0.216113 22 6 0 -0.293085 0.749211 0.014559 23 1 0 -0.072473 1.772343 0.401346 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2848489 0.7608166 0.5810776 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.2049216371 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.98D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\final project\Dielsalder_react_prod_ENDO_Qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 0.004025 -0.000178 0.005863 Ang= 0.82 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.267082180 A.U. after 15 cycles NFock= 15 Conv=0.83D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.005243952 -0.002882046 -0.001323638 2 8 0.004907801 0.003411161 -0.000397364 3 6 -0.013067124 -0.001251253 0.028678799 4 6 -0.015329599 0.003864401 0.043932765 5 8 0.011202850 -0.002712690 -0.003332173 6 6 -0.001710488 0.003265726 -0.008353757 7 6 0.019116845 0.016425160 0.042020985 8 6 0.016667450 -0.007526801 0.064832964 9 6 -0.003131882 -0.005331503 -0.009134587 10 1 -0.002048962 -0.002244337 0.000636556 11 1 -0.001582452 0.002232988 0.000920657 12 1 0.009421537 -0.001990627 0.010762058 13 1 0.010793610 0.001990816 0.007897329 14 6 0.005611497 -0.001209936 0.000579750 15 1 0.001419182 0.002415331 -0.003142168 16 1 -0.002897733 0.001505903 -0.000313304 17 6 -0.000977900 0.001924574 0.002620756 18 1 0.001324949 -0.002345047 -0.003044084 19 1 -0.003566148 -0.000275326 -0.000960156 20 6 -0.030442783 0.007375197 -0.026977028 21 1 0.008022617 -0.006414755 -0.049598337 22 6 -0.010212626 -0.024692496 -0.009368176 23 1 -0.008764593 0.014465559 -0.086937846 ------------------------------------------------------------------- Cartesian Forces: Max 0.086937846 RMS 0.018638201 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017480629 RMS 0.005113449 Search for a saddle point. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04633 -0.04274 -0.00189 0.00126 0.00400 Eigenvalues --- 0.00777 0.01042 0.01370 0.01542 0.01630 Eigenvalues --- 0.01785 0.02205 0.02338 0.02629 0.02792 Eigenvalues --- 0.03011 0.03237 0.03418 0.03661 0.03845 Eigenvalues --- 0.03992 0.04229 0.04429 0.04743 0.05922 Eigenvalues --- 0.06526 0.06852 0.07838 0.08008 0.08655 Eigenvalues --- 0.11584 0.11993 0.12358 0.12539 0.12847 Eigenvalues --- 0.13559 0.15478 0.17431 0.19793 0.20707 Eigenvalues --- 0.22050 0.23722 0.24799 0.25089 0.25322 Eigenvalues --- 0.25688 0.26249 0.27942 0.28490 0.29629 Eigenvalues --- 0.30011 0.30304 0.30710 0.31004 0.31321 Eigenvalues --- 0.33557 0.34546 0.35589 0.35647 0.46193 Eigenvalues --- 0.56735 0.85394 0.865181000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R18 A59 D16 A57 D74 1 0.31522 -0.29074 0.25290 -0.22893 -0.20816 D107 A55 A58 D80 D81 1 0.20446 0.20268 -0.20001 -0.19745 -0.17692 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00912 -0.02805 0.04434 -0.04633 2 R2 0.00228 -0.00471 -0.02409 -0.04274 3 R3 0.01353 0.00592 0.00112 -0.00189 4 R4 0.05229 -0.01051 0.00025 0.00126 5 R5 0.01800 -0.02493 0.00032 0.00400 6 R6 0.01080 0.16666 0.00179 0.00777 7 R7 0.01944 -0.02274 0.00850 0.01042 8 R8 0.03291 0.00190 0.00026 0.01370 9 R9 0.01782 -0.00064 -0.00444 0.01542 10 R10 0.01803 0.00228 0.01160 0.01630 11 R11 0.00106 0.01304 0.00039 0.01785 12 R12 -0.21334 0.02573 0.01257 0.02205 13 R13 -0.15239 -0.04552 -0.01125 0.02338 14 R14 0.02061 0.01334 0.00292 0.02629 15 R15 0.02233 -0.00618 0.00970 0.02792 16 R16 0.00047 0.00054 0.01007 0.03011 17 R17 -0.21988 -0.13554 -0.00117 0.03237 18 R18 -0.23409 0.31522 0.00347 0.03418 19 R19 0.01741 0.00147 0.00414 0.03661 20 R20 -0.23138 0.15062 0.00242 0.03845 21 R21 -0.14513 -0.00625 -0.00161 0.03992 22 R22 0.03211 0.00200 0.00290 0.04229 23 R23 0.02621 0.00110 0.00463 0.04429 24 R24 -0.03705 0.00490 -0.00390 0.04743 25 R25 0.03182 0.00160 0.00311 0.05922 26 R26 0.02675 -0.00088 0.00243 0.06526 27 R27 -0.08205 0.02466 0.02233 0.06852 28 R28 -0.06389 0.02159 0.00285 0.07838 29 R29 -0.05874 -0.02253 0.00499 0.08008 30 A1 -0.04216 -0.00505 -0.00072 0.08655 31 A2 0.03225 0.00365 0.00077 0.11584 32 A3 0.01038 0.00245 -0.00225 0.11993 33 A4 -0.04071 -0.00402 0.00194 0.12358 34 A5 0.03443 -0.02833 0.00220 0.12539 35 A6 0.01056 0.02383 -0.00311 0.12847 36 A7 -0.03019 0.00193 -0.00016 0.13559 37 A8 -0.00555 -0.03227 0.00024 0.15478 38 A9 -0.00547 0.01256 0.00166 0.17431 39 A10 0.01207 0.02011 -0.00659 0.19793 40 A11 0.02064 0.00250 0.02181 0.20707 41 A12 -0.02715 -0.00468 0.00093 0.22050 42 A13 0.03850 -0.00120 0.00028 0.23722 43 A14 0.14477 -0.00869 -0.00121 0.24799 44 A15 0.00772 -0.01251 -0.00142 0.25089 45 A16 0.01163 0.01578 0.00300 0.25322 46 A17 -0.05512 -0.00029 0.00045 0.25688 47 A18 -0.11378 0.01312 0.00872 0.26249 48 A19 0.02704 -0.02321 -0.00049 0.27942 49 A20 -0.02790 -0.02476 0.01164 0.28490 50 A21 0.04319 0.02950 0.00036 0.29629 51 A22 0.17962 -0.11642 0.00208 0.30011 52 A23 -0.01373 0.03723 0.01428 0.30304 53 A24 0.02234 -0.07070 -0.00050 0.30710 54 A25 -0.05048 0.05429 -0.00141 0.31004 55 A26 -0.13061 0.15546 0.00271 0.31321 56 A27 -0.01292 0.01603 0.00020 0.33557 57 A28 0.01535 -0.00957 -0.00125 0.34546 58 A29 -0.00169 -0.00601 -0.00377 0.35589 59 A30 0.00015 -0.00904 -0.00048 0.35647 60 A31 -0.00730 0.04352 -0.01081 0.46193 61 A32 0.01033 -0.03201 0.00809 0.56735 62 A33 -0.00470 -0.00407 0.00087 0.85394 63 A34 -0.00312 -0.00252 0.00353 0.86518 64 A35 0.00442 0.00531 0.000001000.00000 65 A36 0.00410 0.01284 0.000001000.00000 66 A37 -0.00188 0.00408 0.000001000.00000 67 A38 0.00351 -0.01995 0.000001000.00000 68 A39 -0.00602 -0.00710 0.000001000.00000 69 A40 0.00504 0.00845 0.000001000.00000 70 A41 -0.00459 0.00107 0.000001000.00000 71 A42 -0.03714 -0.05574 0.000001000.00000 72 A43 -0.05783 -0.02253 0.000001000.00000 73 A44 -0.00795 0.05782 0.000001000.00000 74 A45 0.00543 -0.03106 0.000001000.00000 75 A46 0.04299 -0.00034 0.000001000.00000 76 A47 -0.06578 0.03530 0.000001000.00000 77 A48 0.08982 0.02622 0.000001000.00000 78 A49 -0.03023 0.02575 0.000001000.00000 79 A50 0.04168 0.02950 0.000001000.00000 80 A51 -0.05011 0.09751 0.000001000.00000 81 A52 0.01818 -0.08747 0.000001000.00000 82 A53 -0.06394 -0.05879 0.000001000.00000 83 A54 0.03092 -0.00942 0.000001000.00000 84 A55 -0.02841 0.20268 0.000001000.00000 85 A56 -0.04575 -0.14626 0.000001000.00000 86 A57 0.15613 -0.22893 0.000001000.00000 87 A58 -0.00767 -0.20001 0.000001000.00000 88 A59 0.09268 -0.29074 0.000001000.00000 89 D1 0.00907 0.03089 0.000001000.00000 90 D2 -0.00863 -0.00793 0.000001000.00000 91 D3 -0.06392 0.01913 0.000001000.00000 92 D4 0.06699 0.00756 0.000001000.00000 93 D5 -0.02282 -0.01866 0.000001000.00000 94 D6 -0.04500 0.06383 0.000001000.00000 95 D7 0.08591 0.05226 0.000001000.00000 96 D8 -0.00391 0.02604 0.000001000.00000 97 D9 -0.02680 0.07396 0.000001000.00000 98 D10 0.01773 -0.01125 0.000001000.00000 99 D11 0.09171 -0.11074 0.000001000.00000 100 D12 0.02790 -0.07203 0.000001000.00000 101 D13 -0.12823 0.15689 0.000001000.00000 102 D14 0.04616 -0.01473 0.000001000.00000 103 D15 -0.01765 0.02397 0.000001000.00000 104 D16 -0.17377 0.25290 0.000001000.00000 105 D17 0.02503 -0.00283 0.000001000.00000 106 D18 0.01999 0.01423 0.000001000.00000 107 D19 0.07696 0.01729 0.000001000.00000 108 D20 0.04486 0.01120 0.000001000.00000 109 D21 0.00670 -0.01031 0.000001000.00000 110 D22 0.00166 0.00676 0.000001000.00000 111 D23 0.05863 0.00981 0.000001000.00000 112 D24 0.02653 0.00372 0.000001000.00000 113 D25 0.00080 0.00145 0.000001000.00000 114 D26 -0.01487 -0.00798 0.000001000.00000 115 D27 0.01947 0.00893 0.000001000.00000 116 D28 0.00380 -0.00050 0.000001000.00000 117 D29 -0.02589 -0.00922 0.000001000.00000 118 D30 -0.01980 -0.01141 0.000001000.00000 119 D31 -0.01527 -0.00361 0.000001000.00000 120 D32 -0.03836 -0.00100 0.000001000.00000 121 D33 -0.03226 -0.00319 0.000001000.00000 122 D34 -0.02773 0.00461 0.000001000.00000 123 D35 -0.02052 -0.01277 0.000001000.00000 124 D36 -0.01443 -0.01496 0.000001000.00000 125 D37 -0.00990 -0.00716 0.000001000.00000 126 D38 0.02790 -0.01324 0.000001000.00000 127 D39 0.03400 -0.01544 0.000001000.00000 128 D40 0.03853 -0.00763 0.000001000.00000 129 D41 -0.00358 -0.00688 0.000001000.00000 130 D42 -0.17066 0.01207 0.000001000.00000 131 D43 -0.04666 0.03292 0.000001000.00000 132 D44 0.05776 0.00537 0.000001000.00000 133 D45 -0.10933 0.02432 0.000001000.00000 134 D46 0.01467 0.04516 0.000001000.00000 135 D47 0.03512 -0.00096 0.000001000.00000 136 D48 -0.13196 0.01799 0.000001000.00000 137 D49 -0.00797 0.03883 0.000001000.00000 138 D50 -0.08650 0.01076 0.000001000.00000 139 D51 -0.10075 0.01363 0.000001000.00000 140 D52 -0.00121 -0.06186 0.000001000.00000 141 D53 0.01419 -0.05312 0.000001000.00000 142 D54 -0.01919 -0.04745 0.000001000.00000 143 D55 -0.00378 -0.03871 0.000001000.00000 144 D56 -0.06920 0.01868 0.000001000.00000 145 D57 -0.05379 0.02742 0.000001000.00000 146 D58 -0.01764 0.02399 0.000001000.00000 147 D59 -0.00223 0.03273 0.000001000.00000 148 D60 0.02931 0.01706 0.000001000.00000 149 D61 0.01939 0.03244 0.000001000.00000 150 D62 0.02664 0.04553 0.000001000.00000 151 D63 0.03403 -0.00564 0.000001000.00000 152 D64 0.02411 0.00974 0.000001000.00000 153 D65 0.03136 0.02283 0.000001000.00000 154 D66 0.01782 -0.03292 0.000001000.00000 155 D67 0.00789 -0.01754 0.000001000.00000 156 D68 0.01514 -0.00445 0.000001000.00000 157 D69 -0.08221 0.02944 0.000001000.00000 158 D70 -0.09213 0.04483 0.000001000.00000 159 D71 -0.08488 0.05792 0.000001000.00000 160 D72 -0.03226 0.06433 0.000001000.00000 161 D73 0.03313 0.02533 0.000001000.00000 162 D74 0.22432 -0.20816 0.000001000.00000 163 D75 -0.10549 0.11461 0.000001000.00000 164 D76 -0.04009 0.07561 0.000001000.00000 165 D77 0.15110 -0.15788 0.000001000.00000 166 D78 -0.06800 0.07504 0.000001000.00000 167 D79 -0.00261 0.03604 0.000001000.00000 168 D80 0.18858 -0.19745 0.000001000.00000 169 D81 0.12093 -0.17692 0.000001000.00000 170 D82 0.18765 -0.16695 0.000001000.00000 171 D83 0.00050 -0.04007 0.000001000.00000 172 D84 -0.00312 -0.03092 0.000001000.00000 173 D85 -0.00936 -0.02856 0.000001000.00000 174 D86 -0.00446 -0.00647 0.000001000.00000 175 D87 -0.00808 0.00268 0.000001000.00000 176 D88 -0.01432 0.00503 0.000001000.00000 177 D89 0.00049 -0.00327 0.000001000.00000 178 D90 -0.00313 0.00588 0.000001000.00000 179 D91 -0.00937 0.00823 0.000001000.00000 180 D92 0.10120 -0.02008 0.000001000.00000 181 D93 0.18242 -0.04522 0.000001000.00000 182 D94 0.01390 -0.02973 0.000001000.00000 183 D95 -0.02666 -0.00365 0.000001000.00000 184 D96 0.04535 -0.05242 0.000001000.00000 185 D97 0.00479 -0.02635 0.000001000.00000 186 D98 -0.09070 0.07849 0.000001000.00000 187 D99 -0.11920 0.09887 0.000001000.00000 188 D100 0.09823 -0.05574 0.000001000.00000 189 D101 0.12500 -0.08380 0.000001000.00000 190 D102 -0.01700 0.09724 0.000001000.00000 191 D103 -0.00345 0.10263 0.000001000.00000 192 D104 -0.04231 0.12210 0.000001000.00000 193 D105 -0.02875 0.12749 0.000001000.00000 194 D106 -0.12753 0.12373 0.000001000.00000 195 D107 -0.21639 0.20446 0.000001000.00000 RFO step: Lambda0=2.686597955D-02 Lambda=-5.74744374D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.398 Iteration 1 RMS(Cart)= 0.02110775 RMS(Int)= 0.00145807 Iteration 2 RMS(Cart)= 0.00102289 RMS(Int)= 0.00081084 Iteration 3 RMS(Cart)= 0.00000349 RMS(Int)= 0.00081083 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00081083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28045 0.00033 0.00000 0.00704 0.00704 2.28749 R2 2.29470 0.00139 0.00000 -0.00428 -0.00428 2.29041 R3 2.63772 0.00054 0.00000 -0.00619 -0.00597 2.63176 R4 2.69240 -0.00277 0.00000 0.02085 0.02071 2.71310 R5 2.62890 -0.00115 0.00000 0.00487 0.00515 2.63404 R6 2.77750 -0.00184 0.00000 -0.06068 -0.06070 2.71680 R7 2.82120 0.00145 0.00000 0.00320 0.00344 2.82464 R8 2.47100 -0.00147 0.00000 -0.00288 -0.00320 2.46780 R9 2.02836 -0.00279 0.00000 -0.00165 -0.00165 2.02671 R10 2.05640 -0.00247 0.00000 -0.00610 -0.00487 2.05153 R11 2.93734 0.00077 0.00000 -0.00683 -0.00739 2.92995 R12 3.15570 0.01748 0.00000 0.02125 0.01967 3.17537 R13 2.51551 0.00753 0.00000 0.08026 0.07842 2.59393 R14 2.82945 0.00208 0.00000 -0.01035 -0.01087 2.81858 R15 2.04850 -0.00239 0.00000 -0.00060 -0.00085 2.04765 R16 2.92805 0.00124 0.00000 0.00172 0.00227 2.93033 R17 3.13724 0.01078 0.00000 0.07324 0.07275 3.20999 R18 2.72093 0.01628 0.00000 -0.08857 -0.08911 2.63182 R19 2.02920 -0.00270 0.00000 -0.00248 -0.00248 2.02672 R20 2.84353 0.01151 0.00000 -0.01291 -0.01244 2.83109 R21 2.72675 0.00795 0.00000 0.06943 0.06950 2.79624 R22 2.04728 -0.00394 0.00000 -0.00419 -0.00419 2.04309 R23 2.06000 -0.00324 0.00000 -0.00303 -0.00303 2.05697 R24 2.96690 0.00658 0.00000 0.00553 0.00553 2.97243 R25 2.04786 -0.00383 0.00000 -0.00461 -0.00461 2.04325 R26 2.05883 -0.00357 0.00000 -0.00172 -0.00172 2.05711 R27 2.15707 0.01157 0.00000 -0.00313 -0.00059 2.15648 R28 2.73842 0.01209 0.00000 0.02163 0.02165 2.76007 R29 2.10861 0.00770 0.00000 0.01814 0.02024 2.12885 A1 2.11522 0.00833 0.00000 0.00364 0.00353 2.11874 A2 2.30860 -0.00486 0.00000 -0.00610 -0.00618 2.30242 A3 1.85903 -0.00350 0.00000 0.00148 0.00093 1.85996 A4 2.11346 0.00719 0.00000 0.00492 0.00478 2.11824 A5 2.30543 -0.00588 0.00000 0.00260 0.00244 2.30786 A6 1.85965 -0.00169 0.00000 -0.00409 -0.00439 1.85525 A7 1.95746 0.00601 0.00000 0.00507 0.00519 1.96265 A8 2.00821 0.00059 0.00000 0.01597 0.01594 2.02415 A9 2.09118 0.00064 0.00000 -0.00578 -0.00577 2.08541 A10 2.18201 -0.00132 0.00000 -0.01032 -0.01028 2.17172 A11 1.92332 -0.00122 0.00000 -0.01177 -0.01111 1.91220 A12 1.90093 0.00166 0.00000 0.00806 0.00850 1.90943 A13 1.85480 -0.00217 0.00000 -0.00050 -0.00078 1.85402 A14 2.02512 -0.00764 0.00000 -0.07237 -0.07255 1.95258 A15 1.95010 -0.00009 0.00000 0.00926 0.00826 1.95835 A16 2.00076 0.00141 0.00000 -0.01055 -0.01158 1.98918 A17 1.82809 0.00046 0.00000 0.00675 0.00784 1.83594 A18 2.26827 0.00526 0.00000 0.05902 0.05860 2.32687 A19 1.91230 -0.00175 0.00000 0.00280 0.00308 1.91538 A20 1.90255 0.00096 0.00000 0.01443 0.01430 1.91685 A21 1.86171 -0.00106 0.00000 -0.01581 -0.01561 1.84610 A22 1.96214 -0.01000 0.00000 -0.00630 -0.00616 1.95598 A23 1.98606 0.00135 0.00000 -0.01554 -0.01572 1.97034 A24 1.95235 -0.00162 0.00000 0.02658 0.02611 1.97846 A25 1.84364 0.00213 0.00000 -0.01303 -0.01253 1.83110 A26 2.32146 0.00865 0.00000 -0.01754 -0.01799 2.30347 A27 2.03302 0.00230 0.00000 -0.00786 -0.00858 2.02444 A28 2.17034 -0.00213 0.00000 0.00255 0.00292 2.17326 A29 2.07849 -0.00025 0.00000 0.00518 0.00554 2.08403 A30 1.90634 -0.00038 0.00000 0.00189 0.00170 1.90804 A31 1.91018 0.00106 0.00000 -0.01756 -0.01749 1.89269 A32 1.89956 -0.00070 0.00000 0.01462 0.01477 1.91433 A33 1.89323 0.00020 0.00000 0.00332 0.00332 1.89655 A34 1.94116 0.00092 0.00000 -0.00146 -0.00185 1.93932 A35 1.91320 -0.00108 0.00000 -0.00130 -0.00097 1.91222 A36 1.92382 0.00076 0.00000 -0.01069 -0.01179 1.91203 A37 1.90828 0.00005 0.00000 -0.00112 -0.00069 1.90759 A38 1.88332 -0.00098 0.00000 0.01012 0.01031 1.89363 A39 1.94132 0.00069 0.00000 0.00096 0.00080 1.94213 A40 1.91112 -0.00100 0.00000 -0.00033 0.00049 1.91160 A41 1.89482 0.00042 0.00000 0.00154 0.00134 1.89616 A42 2.44100 0.00207 0.00000 0.04213 0.04095 2.48196 A43 1.53301 0.00615 0.00000 0.01968 0.02058 1.55359 A44 1.90231 0.00089 0.00000 -0.03189 -0.03107 1.87124 A45 0.91668 -0.00296 0.00000 0.03026 0.02985 0.94653 A46 1.93809 -0.00273 0.00000 -0.01192 -0.01185 1.92624 A47 3.43532 0.00704 0.00000 -0.01221 -0.01049 3.42483 A48 2.92140 -0.00457 0.00000 -0.10750 -0.10847 2.81294 A49 1.47646 0.00287 0.00000 -0.02083 -0.02175 1.45471 A50 2.26315 -0.00168 0.00000 -0.05968 -0.06125 2.20189 A51 2.52377 0.00409 0.00000 -0.02876 -0.02796 2.49580 A52 1.84504 -0.00178 0.00000 0.02990 0.02978 1.87482 A53 1.53080 0.00399 0.00000 0.03382 0.03433 1.56513 A54 1.91417 -0.00222 0.00000 -0.00131 -0.00202 1.91215 A55 1.02348 0.00330 0.00000 -0.07064 -0.06985 0.95363 A56 3.37584 0.00221 0.00000 0.06372 0.06411 3.43995 A57 2.81556 -0.01140 0.00000 0.04141 0.04031 2.85587 A58 1.39495 -0.00302 0.00000 0.07231 0.07264 1.46759 A59 2.12324 -0.00951 0.00000 0.08384 0.08377 2.20701 D1 3.12827 0.00021 0.00000 -0.03510 -0.03541 3.09285 D2 0.01125 0.00128 0.00000 0.00094 0.00128 0.01253 D3 -0.02510 0.00539 0.00000 -0.00225 -0.00142 -0.02652 D4 -0.17129 -0.00395 0.00000 -0.07322 -0.07425 -0.24554 D5 -3.09269 0.00062 0.00000 0.03428 0.03422 -3.05848 D6 3.08809 0.00442 0.00000 -0.04371 -0.04331 3.04478 D7 2.94190 -0.00491 0.00000 -0.11467 -0.11614 2.82576 D8 0.02049 -0.00035 0.00000 -0.00717 -0.00767 0.01282 D9 -3.08750 0.00238 0.00000 -0.02929 -0.02954 -3.11704 D10 -0.03756 -0.00176 0.00000 0.00450 0.00473 -0.03283 D11 -0.03180 -0.00797 0.00000 0.04242 0.04154 0.00974 D12 3.08356 -0.00252 0.00000 0.03131 0.03110 3.11466 D13 0.26800 0.00888 0.00000 -0.01010 -0.00921 0.25879 D14 -3.06759 -0.00420 0.00000 0.00331 0.00191 -3.06567 D15 0.04777 0.00124 0.00000 -0.00780 -0.00852 0.03925 D16 -2.76779 0.01264 0.00000 -0.04921 -0.04883 -2.81662 D17 3.11711 -0.00231 0.00000 0.00242 0.00264 3.11975 D18 0.97217 -0.00251 0.00000 -0.00684 -0.00602 0.96615 D19 -0.98868 -0.00273 0.00000 -0.01805 -0.01862 -1.00730 D20 -1.77433 -0.00254 0.00000 -0.01279 -0.01192 -1.78624 D21 0.03662 -0.00067 0.00000 0.00493 0.00491 0.04153 D22 -2.10832 -0.00086 0.00000 -0.00432 -0.00376 -2.11208 D23 2.21401 -0.00108 0.00000 -0.01553 -0.01635 2.19766 D24 1.42836 -0.00090 0.00000 -0.01027 -0.00965 1.41872 D25 0.00066 -0.00002 0.00000 0.00144 0.00140 0.00205 D26 -3.08492 0.00180 0.00000 0.00397 0.00380 -3.08112 D27 3.07751 -0.00168 0.00000 -0.00098 -0.00075 3.07676 D28 -0.00806 0.00014 0.00000 0.00156 0.00165 -0.00641 D29 -0.91837 0.00338 0.00000 0.00507 0.00482 -0.91355 D30 -3.05755 0.00199 0.00000 0.01158 0.01186 -3.04569 D31 1.16784 0.00201 0.00000 0.00461 0.00474 1.17258 D32 -3.04716 0.00383 0.00000 0.00833 0.00753 -3.03963 D33 1.09684 0.00244 0.00000 0.01485 0.01458 1.11142 D34 -0.96095 0.00247 0.00000 0.00787 0.00746 -0.95350 D35 1.06007 0.00184 0.00000 0.01129 0.01158 1.07165 D36 -1.07911 0.00045 0.00000 0.01781 0.01863 -1.06049 D37 -3.13691 0.00048 0.00000 0.01083 0.01150 -3.12541 D38 1.75508 -0.00069 0.00000 -0.03060 -0.03227 1.72282 D39 -0.38410 -0.00208 0.00000 -0.02408 -0.02522 -0.40932 D40 -2.44189 -0.00206 0.00000 -0.03106 -0.03234 -2.47424 D41 -2.12087 -0.00330 0.00000 0.01939 0.01940 -2.10147 D42 -1.93640 0.00900 0.00000 0.10513 0.10597 -1.83043 D43 0.94575 0.00163 0.00000 -0.01811 -0.01735 0.92840 D44 0.00799 -0.00552 0.00000 -0.00254 -0.00227 0.00571 D45 0.19246 0.00678 0.00000 0.08320 0.08430 0.27676 D46 3.07461 -0.00058 0.00000 -0.04004 -0.03902 3.03559 D47 2.15146 -0.00444 0.00000 0.00751 0.00660 2.15805 D48 2.33593 0.00786 0.00000 0.09325 0.09317 2.42910 D49 -1.06511 0.00049 0.00000 -0.02999 -0.03015 -1.09526 D50 1.50309 0.00513 0.00000 0.07441 0.07475 1.57784 D51 -1.14348 0.00716 0.00000 0.09192 0.09404 -1.04944 D52 3.11503 0.00065 0.00000 0.03062 0.03060 -3.13755 D53 -0.07949 -0.00114 0.00000 0.02817 0.02828 -0.05121 D54 -0.98440 0.00183 0.00000 0.02275 0.02262 -0.96178 D55 2.10427 0.00004 0.00000 0.02030 0.02029 2.12456 D56 0.99862 0.00423 0.00000 0.00650 0.00685 1.00547 D57 -2.19590 0.00244 0.00000 0.00405 0.00452 -2.19137 D58 1.76119 0.00361 0.00000 0.00020 -0.00060 1.76059 D59 -1.43333 0.00182 0.00000 -0.00226 -0.00293 -1.43625 D60 3.03419 -0.00176 0.00000 -0.01542 -0.01536 3.01883 D61 -1.17867 -0.00111 0.00000 -0.02063 -0.02058 -1.19925 D62 0.91186 -0.00222 0.00000 -0.02386 -0.02344 0.88842 D63 -1.10894 -0.00238 0.00000 -0.01180 -0.01175 -1.12070 D64 0.96138 -0.00173 0.00000 -0.01701 -0.01697 0.94441 D65 3.05191 -0.00283 0.00000 -0.02024 -0.01983 3.03208 D66 1.03939 -0.00206 0.00000 0.00273 0.00249 1.04188 D67 3.10971 -0.00142 0.00000 -0.00248 -0.00272 3.10699 D68 -1.08295 -0.00252 0.00000 -0.00571 -0.00558 -1.08853 D69 0.40196 0.00267 0.00000 0.00703 0.00748 0.40945 D70 2.47229 0.00332 0.00000 0.00181 0.00227 2.47456 D71 -1.72037 0.00221 0.00000 -0.00141 -0.00060 -1.72096 D72 2.18922 0.00543 0.00000 -0.03846 -0.03795 2.15127 D73 -0.92556 -0.00014 0.00000 -0.02734 -0.02764 -0.95320 D74 1.83637 -0.01395 0.00000 0.00775 0.00785 1.84423 D75 0.09850 0.00917 0.00000 -0.04714 -0.04666 0.05184 D76 -3.01627 0.00360 0.00000 -0.03603 -0.03635 -3.05262 D77 -0.25434 -0.01021 0.00000 -0.00093 -0.00086 -0.25520 D78 -2.07111 0.00705 0.00000 -0.03535 -0.03443 -2.10554 D79 1.09731 0.00147 0.00000 -0.02423 -0.02413 1.07318 D80 -2.42395 -0.01234 0.00000 0.01087 0.01137 -2.41258 D81 -1.57221 -0.00955 0.00000 0.01831 0.01866 -1.55355 D82 1.04724 -0.01155 0.00000 -0.00045 -0.00032 1.04692 D83 -0.00128 -0.00124 0.00000 0.01934 0.01915 0.01788 D84 2.11836 -0.00020 0.00000 0.01129 0.01086 2.12923 D85 -2.07054 0.00011 0.00000 0.01361 0.01336 -2.05718 D86 -2.10225 -0.00089 0.00000 0.00840 0.00850 -2.09376 D87 0.01739 0.00015 0.00000 0.00034 0.00021 0.01760 D88 2.11167 0.00046 0.00000 0.00266 0.00271 2.11437 D89 2.08738 -0.00102 0.00000 0.00604 0.00616 2.09354 D90 -2.07617 0.00002 0.00000 -0.00202 -0.00212 -2.07829 D91 0.01811 0.00033 0.00000 0.00030 0.00037 0.01849 D92 3.02298 -0.00754 0.00000 -0.04872 -0.04624 2.97675 D93 2.85180 -0.01249 0.00000 -0.10989 -0.10393 2.74787 D94 -0.04222 -0.00066 0.00000 0.00899 0.00978 -0.03244 D95 3.08323 0.00279 0.00000 0.00151 0.00250 3.08573 D96 -3.13272 -0.00413 0.00000 0.03140 0.03027 -3.10245 D97 -0.00727 -0.00068 0.00000 0.02392 0.02300 0.01573 D98 -3.04629 0.00795 0.00000 -0.00716 -0.00724 -3.05352 D99 -3.01654 0.00942 0.00000 0.00631 0.00667 -3.00987 D100 3.03151 -0.00766 0.00000 -0.01784 -0.01635 3.01516 D101 2.99541 -0.00924 0.00000 -0.02628 -0.02537 2.97004 D102 0.04730 0.00212 0.00000 -0.05522 -0.05564 -0.00834 D103 -0.02669 0.00080 0.00000 -0.06533 -0.06612 -0.09280 D104 0.13287 0.00411 0.00000 -0.06068 -0.06075 0.07212 D105 0.05888 0.00279 0.00000 -0.07080 -0.07123 -0.01235 D106 -2.93989 0.00956 0.00000 -0.01766 -0.01878 -2.95867 D107 -2.74096 0.01537 0.00000 -0.00782 -0.00779 -2.74874 Item Value Threshold Converged? Maximum Force 0.017481 0.000450 NO RMS Force 0.005113 0.000300 NO Maximum Displacement 0.133228 0.001800 NO RMS Displacement 0.020906 0.001200 NO Predicted change in Energy=-6.540709D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.113916 0.883485 -0.791153 2 8 0 0.247210 5.395214 -0.820542 3 6 0 0.705174 4.282567 -0.674554 4 6 0 0.639836 1.967221 -0.671964 5 8 0 -0.087969 3.146920 -0.818590 6 6 0 4.419641 3.700605 -1.326941 7 6 0 3.622454 4.362300 -0.249496 8 6 0 3.579588 1.748494 -0.268248 9 6 0 4.398402 2.394894 -1.334255 10 1 0 5.007352 4.301261 -1.993304 11 1 0 4.961463 1.781674 -2.010400 12 1 0 3.636448 0.670830 -0.365894 13 1 0 3.730690 5.439743 -0.326850 14 6 0 4.037035 2.252911 1.124898 15 1 0 3.361374 1.877541 1.880858 16 1 0 5.033279 1.861530 1.322781 17 6 0 4.077936 3.825305 1.131846 18 1 0 3.436694 4.231053 1.902076 19 1 0 5.096927 4.161974 1.314367 20 6 0 2.042780 3.819880 -0.433718 21 1 0 2.431204 4.853200 -0.722885 22 6 0 2.006428 2.359996 -0.459724 23 1 0 2.342003 1.323041 -0.744679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.513793 0.000000 3 C 3.452092 1.212034 0.000000 4 C 1.210488 3.453602 2.316269 0.000000 5 O 2.272587 2.273142 1.392665 1.393876 0.000000 6 C 5.173248 4.531811 3.815960 4.209577 4.569851 7 C 4.970452 3.575651 2.949162 3.848493 3.945664 8 C 3.610062 4.970748 3.853423 2.975394 3.963515 9 C 4.575601 5.147642 4.199815 3.840358 4.578098 10 H 6.088684 5.023053 4.499799 5.125318 5.354882 11 H 5.078584 6.057856 5.114191 4.527947 5.364800 12 H 3.554476 5.832105 4.661790 3.279329 4.495247 13 H 5.835761 3.518572 3.257868 4.661640 4.481183 14 C 4.575745 5.293541 4.296374 3.853739 4.646726 15 H 4.321316 5.419373 4.401100 3.732522 4.560298 16 H 5.442924 6.323544 5.346332 4.826233 5.697797 17 C 5.297706 4.577215 3.853271 4.304271 4.649643 18 H 5.431441 4.352094 3.755380 4.424143 4.582644 19 H 6.325512 5.440448 4.822639 5.350525 5.697630 20 C 3.531386 2.419790 1.435713 2.336099 2.267398 21 H 4.597078 2.252364 1.818554 3.397127 3.044140 22 C 2.423124 3.526697 2.331458 1.437670 2.265952 23 H 2.271506 4.580011 3.382739 1.821436 3.039205 6 7 8 9 10 6 C 0.000000 7 C 1.494735 0.000000 8 C 2.374291 2.614225 0.000000 9 C 1.305905 2.376864 1.491529 0.000000 10 H 1.072489 2.227675 3.395726 2.106990 0.000000 11 H 2.107839 3.399023 2.223910 1.072497 2.520063 12 H 3.273613 3.693332 1.083572 2.119125 4.208073 13 H 2.121187 1.085624 3.694805 3.275944 2.388112 14 C 2.872929 2.551541 1.550662 2.489614 3.854924 15 H 3.838420 3.283383 2.164008 3.417606 4.857242 16 H 3.283257 3.273581 2.158094 2.783412 4.116963 17 C 2.485548 1.550463 2.553774 2.868872 3.294983 18 H 3.416740 2.163561 3.300580 3.843202 4.200701 19 H 2.765518 2.158673 3.260656 3.259710 3.311814 20 C 2.541956 1.680336 2.584530 2.896637 3.384187 21 H 2.376392 1.372646 3.341360 3.207322 2.924917 22 C 2.893595 2.581658 1.698655 2.547069 3.889206 23 H 3.210672 3.334945 1.392699 2.392748 4.187236 11 12 13 14 15 11 H 0.000000 12 H 2.386219 0.000000 13 H 4.210773 4.770004 0.000000 14 C 3.302533 2.210410 3.515297 0.000000 15 H 4.208488 2.565095 4.207095 1.081155 0.000000 16 H 3.334910 2.494098 4.149895 1.088503 1.762661 17 C 3.851072 3.519780 2.203357 1.572941 2.206414 18 H 4.861260 4.225965 2.552543 2.208497 2.354812 19 H 4.091241 4.140575 2.488552 2.191755 2.924327 20 C 3.893446 3.529999 2.341883 2.976866 3.296761 21 H 4.182605 4.367182 1.479709 3.571345 4.061926 22 C 3.386928 2.349266 3.532078 2.577956 2.747174 23 H 2.945160 1.498148 4.364660 2.689444 2.870546 16 17 18 19 20 16 H 0.000000 17 C 2.192156 0.000000 18 H 2.915357 1.081239 0.000000 19 H 2.301340 1.088578 1.762540 0.000000 20 C 3.982902 2.567661 2.750999 3.535625 0.000000 21 H 4.461573 2.684833 2.878975 3.425532 1.141158 22 C 3.547903 2.995225 3.335358 3.993207 1.460568 23 H 3.436179 3.577168 4.081690 4.459688 2.533857 21 22 23 21 H 0.000000 22 C 2.542786 0.000000 23 H 3.531353 1.126536 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.195960 2.250339 -0.001379 2 8 0 -2.164899 -2.263331 0.010778 3 6 0 -1.664815 -1.160431 -0.039762 4 6 0 -1.680005 1.155779 -0.033161 5 8 0 -2.446922 -0.008148 -0.031472 6 6 0 1.881238 -0.664703 1.279825 7 6 0 1.278860 -1.302960 0.069866 8 6 0 1.288158 1.311023 0.104230 9 6 0 1.886427 0.641104 1.295003 10 1 0 2.325688 -1.281699 2.036140 11 1 0 2.330337 1.238165 2.067474 12 1 0 1.348976 2.386640 0.220321 13 1 0 1.348649 -2.382927 0.155776 14 6 0 1.979875 0.803665 -1.187540 15 1 0 1.460467 1.197851 -2.049936 16 1 0 3.003474 1.173762 -1.198160 17 6 0 1.988357 -0.769194 -1.201214 18 1 0 1.488986 -1.156615 -2.078488 19 1 0 3.016259 -1.127542 -1.199205 20 6 0 -0.296303 -0.726432 -0.030152 21 1 0 0.011500 -1.769613 0.315205 22 6 0 -0.306127 0.733748 0.002067 23 1 0 -0.006082 1.761499 0.352473 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2797122 0.7580784 0.5791869 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 811.9686064852 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.00D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\final project\Dielsalder_react_prod_ENDO_Qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999960 0.005381 0.001705 0.006943 Ang= 1.03 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.273747806 A.U. after 16 cycles NFock= 16 Conv=0.38D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.003683960 -0.001832141 -0.001727199 2 8 0.003710483 0.000636306 -0.000178799 3 6 -0.016662678 0.002889459 0.034186981 4 6 -0.014949356 0.000181359 0.036283375 5 8 0.007255533 0.000158633 -0.003014514 6 6 -0.001047351 0.005895581 -0.006628617 7 6 0.016660822 0.010958879 0.051071472 8 6 0.012842958 -0.011108367 0.052881525 9 6 -0.002268612 -0.004978722 -0.007179371 10 1 -0.001831652 -0.001351587 -0.000011367 11 1 -0.001558666 0.001589349 0.000145900 12 1 0.007774935 -0.003070844 0.009487916 13 1 0.008213182 0.002112850 0.009109863 14 6 0.002050515 0.001114298 -0.000312011 15 1 0.000685058 0.001532921 -0.002129827 16 1 -0.002274371 0.000789985 -0.000285508 17 6 0.001966401 -0.001812316 -0.000237124 18 1 0.000420933 -0.001977268 -0.002057493 19 1 -0.002453255 -0.000480636 -0.000500048 20 6 -0.007711290 0.014196842 -0.019971886 21 1 -0.004855977 -0.016413390 -0.065323953 22 6 -0.008420039 -0.012730736 -0.016183917 23 1 -0.001231531 0.013699544 -0.067425400 ------------------------------------------------------------------- Cartesian Forces: Max 0.067425400 RMS 0.017092579 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013529888 RMS 0.004442429 Search for a saddle point. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05114 -0.04290 -0.00158 0.00126 0.00398 Eigenvalues --- 0.00792 0.01036 0.01370 0.01518 0.01580 Eigenvalues --- 0.01788 0.02214 0.02384 0.02625 0.02759 Eigenvalues --- 0.03095 0.03324 0.03442 0.03649 0.03844 Eigenvalues --- 0.04001 0.04265 0.04429 0.04749 0.05855 Eigenvalues --- 0.06521 0.06853 0.07839 0.08010 0.08647 Eigenvalues --- 0.11508 0.11996 0.12355 0.12534 0.12849 Eigenvalues --- 0.13498 0.15474 0.17422 0.19765 0.20713 Eigenvalues --- 0.22049 0.23713 0.24749 0.25057 0.25257 Eigenvalues --- 0.25655 0.26223 0.27920 0.28473 0.29629 Eigenvalues --- 0.30011 0.30300 0.30709 0.30986 0.31318 Eigenvalues --- 0.33525 0.34541 0.35589 0.35647 0.46198 Eigenvalues --- 0.56729 0.85392 0.865171000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R18 A59 D16 A57 A58 1 0.28883 -0.26598 0.24063 -0.20204 -0.18851 A55 D74 R13 D80 D107 1 0.18577 -0.17729 -0.17434 -0.17138 0.16756 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00490 -0.02129 0.01478 -0.05114 2 R2 0.00376 0.00654 -0.04629 -0.04290 3 R3 0.01312 0.01979 0.00232 -0.00158 4 R4 0.03726 -0.06862 0.00038 0.00126 5 R5 0.01178 -0.02936 0.00081 0.00398 6 R6 0.03481 0.13528 -0.00019 0.00792 7 R7 0.01465 -0.01761 -0.00887 0.01036 8 R8 0.02980 0.00297 0.00092 0.01370 9 R9 0.01604 -0.00109 -0.01011 0.01518 10 R10 0.01333 0.00904 -0.00843 0.01580 11 R11 0.00531 0.00897 0.00080 0.01788 12 R12 -0.19899 0.06619 0.00858 0.02214 13 R13 -0.18034 -0.17434 -0.00980 0.02384 14 R14 0.02308 0.01985 0.00281 0.02625 15 R15 0.01910 -0.00369 0.00770 0.02759 16 R16 -0.00223 -0.00177 0.00751 0.03095 17 R17 -0.24031 -0.13355 -0.00295 0.03324 18 R18 -0.18082 0.28883 0.00462 0.03442 19 R19 0.01603 0.00170 0.00371 0.03649 20 R20 -0.21374 0.12410 0.00193 0.03844 21 R21 -0.16771 -0.07301 -0.00123 0.04001 22 R22 0.02942 0.00110 0.00190 0.04265 23 R23 0.02385 0.00224 0.00408 0.04429 24 R24 -0.03483 0.00137 -0.00325 0.04749 25 R25 0.02935 0.00154 0.00296 0.05855 26 R26 0.02377 -0.00082 0.00321 0.06521 27 R27 -0.07780 0.05311 0.01747 0.06853 28 R28 -0.06204 0.01119 0.00215 0.07839 29 R29 -0.05922 -0.04034 0.00390 0.08010 30 A1 -0.03833 -0.00073 -0.00066 0.08647 31 A2 0.02968 0.01098 -0.00016 0.11508 32 A3 0.01071 -0.00585 -0.00147 0.11996 33 A4 -0.03778 -0.00132 0.00150 0.12355 34 A5 0.02813 -0.02707 0.00148 0.12534 35 A6 0.01099 0.02302 -0.00204 0.12849 36 A7 -0.02871 -0.00174 0.00096 0.13498 37 A8 -0.01204 -0.03377 0.00065 0.15474 38 A9 -0.00197 0.01447 -0.00065 0.17422 39 A10 0.01497 0.01936 -0.00204 0.19765 40 A11 0.01904 0.01066 0.01347 0.20713 41 A12 -0.02661 -0.00199 -0.00006 0.22049 42 A13 0.04465 -0.01163 0.00143 0.23713 43 A14 0.16851 0.03611 0.00024 0.24749 44 A15 0.00616 -0.02903 -0.00309 0.25057 45 A16 0.02158 0.04554 -0.00218 0.25257 46 A17 -0.06718 -0.01455 0.00127 0.25655 47 A18 -0.13673 -0.03524 0.00508 0.26223 48 A19 0.02058 -0.02552 0.00169 0.27920 49 A20 -0.02775 -0.02489 0.00864 0.28473 50 A21 0.05583 0.02748 -0.00005 0.29629 51 A22 0.17415 -0.09688 0.00140 0.30011 52 A23 -0.00587 0.03907 0.00932 0.30300 53 A24 0.00761 -0.06388 -0.00041 0.30709 54 A25 -0.05020 0.04940 -0.00034 0.30986 55 A26 -0.11997 0.13911 0.00415 0.31318 56 A27 -0.00681 0.02531 0.00179 0.33525 57 A28 0.01165 -0.01409 0.00017 0.34541 58 A29 -0.00413 -0.01100 -0.00233 0.35589 59 A30 0.00015 -0.00840 -0.00030 0.35647 60 A31 0.00113 0.04448 -0.00611 0.46198 61 A32 0.00127 -0.03250 0.00560 0.56729 62 A33 -0.00573 -0.00280 -0.00054 0.85392 63 A34 -0.00134 -0.00185 0.00234 0.86517 64 A35 0.00452 0.00262 0.000001000.00000 65 A36 0.01051 0.02523 0.000001000.00000 66 A37 -0.00233 0.00602 0.000001000.00000 67 A38 -0.00151 -0.03368 0.000001000.00000 68 A39 -0.00496 -0.00468 0.000001000.00000 69 A40 0.00235 0.00338 0.000001000.00000 70 A41 -0.00413 0.00264 0.000001000.00000 71 A42 -0.04681 -0.07745 0.000001000.00000 72 A43 -0.06204 0.01742 0.000001000.00000 73 A44 0.00273 0.07525 0.000001000.00000 74 A45 -0.01141 -0.10707 0.000001000.00000 75 A46 0.04086 0.00240 0.000001000.00000 76 A47 -0.05931 0.09267 0.000001000.00000 77 A48 0.12460 0.10037 0.000001000.00000 78 A49 -0.01165 0.09364 0.000001000.00000 79 A50 0.07267 0.13587 0.000001000.00000 80 A51 -0.03579 0.09657 0.000001000.00000 81 A52 0.00486 -0.09240 0.000001000.00000 82 A53 -0.07065 -0.05522 0.000001000.00000 83 A54 0.02941 -0.00381 0.000001000.00000 84 A55 0.00278 0.18577 0.000001000.00000 85 A56 -0.06579 -0.14762 0.000001000.00000 86 A57 0.11223 -0.20204 0.000001000.00000 87 A58 -0.04040 -0.18851 0.000001000.00000 88 A59 0.05033 -0.26598 0.000001000.00000 89 D1 0.02365 0.04746 0.000001000.00000 90 D2 -0.00839 -0.01819 0.000001000.00000 91 D3 -0.07647 -0.02377 0.000001000.00000 92 D4 0.09113 0.06933 0.000001000.00000 93 D5 -0.03348 -0.03104 0.000001000.00000 94 D6 -0.04323 0.05086 0.000001000.00000 95 D7 0.12437 0.14395 0.000001000.00000 96 D8 -0.00023 0.04358 0.000001000.00000 97 D9 -0.00833 0.07121 0.000001000.00000 98 D10 0.01404 -0.01406 0.000001000.00000 99 D11 0.07679 -0.07285 0.000001000.00000 100 D12 0.00993 -0.05822 0.000001000.00000 101 D13 -0.10230 0.14382 0.000001000.00000 102 D14 0.05421 0.02397 0.000001000.00000 103 D15 -0.01266 0.03859 0.000001000.00000 104 D16 -0.12489 0.24063 0.000001000.00000 105 D17 0.02079 -0.03031 0.000001000.00000 106 D18 0.01812 0.00021 0.000001000.00000 107 D19 0.08572 0.02389 0.000001000.00000 108 D20 0.04724 0.01236 0.000001000.00000 109 D21 0.00431 -0.03186 0.000001000.00000 110 D22 0.00163 -0.00133 0.000001000.00000 111 D23 0.06923 0.02235 0.000001000.00000 112 D24 0.03076 0.01081 0.000001000.00000 113 D25 -0.00014 0.00075 0.000001000.00000 114 D26 -0.01426 -0.00338 0.000001000.00000 115 D27 0.01650 0.00204 0.000001000.00000 116 D28 0.00238 -0.00209 0.000001000.00000 117 D29 -0.02360 0.00602 0.000001000.00000 118 D30 -0.02267 -0.00811 0.000001000.00000 119 D31 -0.01550 0.00477 0.000001000.00000 120 D32 -0.03330 0.01325 0.000001000.00000 121 D33 -0.03237 -0.00088 0.000001000.00000 122 D34 -0.02520 0.01200 0.000001000.00000 123 D35 -0.01804 -0.01562 0.000001000.00000 124 D36 -0.01711 -0.02975 0.000001000.00000 125 D37 -0.00995 -0.01687 0.000001000.00000 126 D38 0.04585 0.01604 0.000001000.00000 127 D39 0.04678 0.00191 0.000001000.00000 128 D40 0.05395 0.01478 0.000001000.00000 129 D41 0.00429 0.02876 0.000001000.00000 130 D42 -0.20296 -0.06594 0.000001000.00000 131 D43 -0.04114 0.03869 0.000001000.00000 132 D44 0.07191 0.06151 0.000001000.00000 133 D45 -0.13534 -0.03319 0.000001000.00000 134 D46 0.02649 0.07144 0.000001000.00000 135 D47 0.04523 0.04280 0.000001000.00000 136 D48 -0.16202 -0.05190 0.000001000.00000 137 D49 -0.00019 0.05273 0.000001000.00000 138 D50 -0.10639 -0.05197 0.000001000.00000 139 D51 -0.13382 -0.05361 0.000001000.00000 140 D52 -0.01402 -0.05466 0.000001000.00000 141 D53 -0.00009 -0.05094 0.000001000.00000 142 D54 -0.02634 -0.03982 0.000001000.00000 143 D55 -0.01241 -0.03611 0.000001000.00000 144 D56 -0.06869 0.01996 0.000001000.00000 145 D57 -0.05476 0.02367 0.000001000.00000 146 D58 -0.01506 0.03274 0.000001000.00000 147 D59 -0.00113 0.03645 0.000001000.00000 148 D60 0.03156 0.01491 0.000001000.00000 149 D61 0.02541 0.03249 0.000001000.00000 150 D62 0.03232 0.04332 0.000001000.00000 151 D63 0.03364 -0.00896 0.000001000.00000 152 D64 0.02749 0.00861 0.000001000.00000 153 D65 0.03439 0.01945 0.000001000.00000 154 D66 0.00502 -0.03073 0.000001000.00000 155 D67 -0.00113 -0.01316 0.000001000.00000 156 D68 0.00577 -0.00232 0.000001000.00000 157 D69 -0.08850 0.01587 0.000001000.00000 158 D70 -0.09465 0.03345 0.000001000.00000 159 D71 -0.08774 0.04428 0.000001000.00000 160 D72 -0.02261 0.05093 0.000001000.00000 161 D73 0.04542 0.03714 0.000001000.00000 162 D74 0.20141 -0.17729 0.000001000.00000 163 D75 -0.08955 0.10115 0.000001000.00000 164 D76 -0.02151 0.08737 0.000001000.00000 165 D77 0.13448 -0.12706 0.000001000.00000 166 D78 -0.05193 0.05683 0.000001000.00000 167 D79 0.01611 0.04305 0.000001000.00000 168 D80 0.17210 -0.17138 0.000001000.00000 169 D81 0.09576 -0.15550 0.000001000.00000 170 D82 0.16984 -0.13826 0.000001000.00000 171 D83 -0.00730 -0.05010 0.000001000.00000 172 D84 -0.00641 -0.02875 0.000001000.00000 173 D85 -0.01319 -0.02622 0.000001000.00000 174 D86 -0.00746 -0.01675 0.000001000.00000 175 D87 -0.00657 0.00460 0.000001000.00000 176 D88 -0.01335 0.00713 0.000001000.00000 177 D89 -0.00242 -0.01380 0.000001000.00000 178 D90 -0.00154 0.00755 0.000001000.00000 179 D91 -0.00831 0.01008 0.000001000.00000 180 D92 0.11385 0.04013 0.000001000.00000 181 D93 0.19923 0.04183 0.000001000.00000 182 D94 0.00855 -0.05050 0.000001000.00000 183 D95 -0.03550 -0.03813 0.000001000.00000 184 D96 0.04198 -0.04801 0.000001000.00000 185 D97 -0.00207 -0.03564 0.000001000.00000 186 D98 -0.09169 0.03839 0.000001000.00000 187 D99 -0.11972 0.04151 0.000001000.00000 188 D100 0.10268 -0.02408 0.000001000.00000 189 D101 0.13147 -0.04333 0.000001000.00000 190 D102 0.00683 0.12042 0.000001000.00000 191 D103 0.02426 0.12978 0.000001000.00000 192 D104 -0.01064 0.13970 0.000001000.00000 193 D105 0.00679 0.14906 0.000001000.00000 194 D106 -0.12184 0.10950 0.000001000.00000 195 D107 -0.20638 0.16756 0.000001000.00000 RFO step: Lambda0=3.965503996D-03 Lambda=-7.57103822D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.426 Iteration 1 RMS(Cart)= 0.02087626 RMS(Int)= 0.00217494 Iteration 2 RMS(Cart)= 0.00147466 RMS(Int)= 0.00119792 Iteration 3 RMS(Cart)= 0.00000776 RMS(Int)= 0.00119789 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00119789 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28749 0.00021 0.00000 -0.00438 -0.00438 2.28311 R2 2.29041 -0.00080 0.00000 -0.01107 -0.01107 2.27935 R3 2.63176 -0.00027 0.00000 -0.01291 -0.01233 2.61942 R4 2.71310 0.00338 0.00000 0.05188 0.05153 2.76463 R5 2.63404 0.00043 0.00000 0.00312 0.00384 2.63789 R6 2.71680 0.00246 0.00000 0.00769 0.00759 2.72440 R7 2.82464 0.00075 0.00000 -0.00456 -0.00463 2.82001 R8 2.46780 -0.00040 0.00000 -0.00210 -0.00269 2.46512 R9 2.02671 -0.00175 0.00000 -0.00088 -0.00088 2.02583 R10 2.05153 -0.00229 0.00000 -0.00682 -0.00533 2.04621 R11 2.92995 0.00056 0.00000 -0.00091 -0.00129 2.92866 R12 3.17537 0.01007 0.00000 -0.00920 -0.01270 3.16268 R13 2.59393 0.01164 0.00000 0.12803 0.12514 2.71907 R14 2.81858 0.00159 0.00000 -0.00767 -0.00811 2.81047 R15 2.04765 -0.00148 0.00000 -0.00175 -0.00134 2.04632 R16 2.93033 0.00014 0.00000 0.00221 0.00280 2.93312 R17 3.20999 0.01001 0.00000 0.03069 0.03071 3.24070 R18 2.63182 0.01088 0.00000 0.00745 0.00716 2.63898 R19 2.02672 -0.00182 0.00000 -0.00153 -0.00153 2.02520 R20 2.83109 0.00907 0.00000 0.03590 0.03628 2.86737 R21 2.79624 0.00985 0.00000 0.09570 0.09629 2.89253 R22 2.04309 -0.00245 0.00000 -0.00171 -0.00171 2.04137 R23 2.05697 -0.00242 0.00000 -0.00254 -0.00254 2.05443 R24 2.97243 0.00438 0.00000 0.00653 0.00687 2.97930 R25 2.04325 -0.00246 0.00000 -0.00263 -0.00263 2.04062 R26 2.05711 -0.00253 0.00000 -0.00130 -0.00130 2.05581 R27 2.15648 0.00500 0.00000 -0.01313 -0.00792 2.14856 R28 2.76007 0.00820 0.00000 0.02680 0.02626 2.78633 R29 2.12885 0.00701 0.00000 0.01443 0.01552 2.14437 A1 2.11874 0.00499 0.00000 -0.00085 -0.00069 2.11805 A2 2.30242 -0.00325 0.00000 -0.00810 -0.00790 2.29451 A3 1.85996 -0.00185 0.00000 0.00670 0.00570 1.86566 A4 2.11824 0.00487 0.00000 0.00056 0.00074 2.11899 A5 2.30786 -0.00397 0.00000 -0.00260 -0.00243 2.30544 A6 1.85525 -0.00103 0.00000 0.00265 0.00225 1.85751 A7 1.96265 0.00424 0.00000 0.00718 0.00742 1.97007 A8 2.02415 0.00040 0.00000 0.00621 0.00595 2.03010 A9 2.08541 0.00039 0.00000 -0.00281 -0.00271 2.08270 A10 2.17172 -0.00084 0.00000 -0.00316 -0.00300 2.16872 A11 1.91220 -0.00156 0.00000 -0.01190 -0.01111 1.90109 A12 1.90943 0.00150 0.00000 0.00368 0.00438 1.91381 A13 1.85402 -0.00080 0.00000 0.00708 0.00679 1.86081 A14 1.95258 -0.00809 0.00000 -0.08123 -0.08080 1.87177 A15 1.95835 0.00081 0.00000 0.01221 0.01094 1.96929 A16 1.98918 -0.00085 0.00000 -0.02305 -0.02484 1.96434 A17 1.83594 0.00101 0.00000 0.01325 0.01496 1.85090 A18 2.32687 0.00585 0.00000 0.07323 0.07182 2.39869 A19 1.91538 -0.00140 0.00000 -0.00160 -0.00139 1.91399 A20 1.91685 0.00140 0.00000 0.00599 0.00612 1.92296 A21 1.84610 -0.00134 0.00000 -0.00409 -0.00424 1.84186 A22 1.95598 -0.00833 0.00000 -0.04257 -0.04269 1.91329 A23 1.97034 0.00067 0.00000 -0.00641 -0.00673 1.96361 A24 1.97846 -0.00027 0.00000 0.00634 0.00601 1.98447 A25 1.83110 0.00097 0.00000 0.00017 0.00069 1.83179 A26 2.30347 0.00636 0.00000 0.03074 0.03064 2.33411 A27 2.02444 0.00088 0.00000 -0.00814 -0.00874 2.01570 A28 2.17326 -0.00123 0.00000 0.00281 0.00311 2.17637 A29 2.08403 0.00030 0.00000 0.00552 0.00583 2.08986 A30 1.90804 -0.00022 0.00000 -0.00084 -0.00088 1.90717 A31 1.89269 0.00035 0.00000 -0.00604 -0.00597 1.88672 A32 1.91433 -0.00031 0.00000 0.00581 0.00576 1.92009 A33 1.89655 0.00018 0.00000 0.00112 0.00110 1.89765 A34 1.93932 0.00050 0.00000 -0.00165 -0.00214 1.93718 A35 1.91222 -0.00049 0.00000 0.00142 0.00195 1.91417 A36 1.91203 0.00004 0.00000 -0.01294 -0.01416 1.89788 A37 1.90759 -0.00004 0.00000 -0.00111 -0.00073 1.90686 A38 1.89363 -0.00005 0.00000 0.01161 0.01189 1.90552 A39 1.94213 0.00008 0.00000 -0.00235 -0.00282 1.93931 A40 1.91160 -0.00034 0.00000 0.00483 0.00600 1.91761 A41 1.89616 0.00032 0.00000 0.00047 0.00025 1.89641 A42 2.48196 0.00289 0.00000 0.03162 0.03015 2.51211 A43 1.55359 0.00321 0.00000 -0.01541 -0.01317 1.54042 A44 1.87124 -0.00020 0.00000 -0.02335 -0.02214 1.84910 A45 0.94653 0.00170 0.00000 0.06365 0.06371 1.01023 A46 1.92624 -0.00229 0.00000 -0.00899 -0.00863 1.91761 A47 3.42483 0.00300 0.00000 -0.03877 -0.03531 3.38952 A48 2.81294 -0.00706 0.00000 -0.12206 -0.12438 2.68855 A49 1.45471 -0.00083 0.00000 -0.05489 -0.05655 1.39816 A50 2.20189 -0.00647 0.00000 -0.11015 -0.11169 2.09021 A51 2.49580 0.00273 0.00000 -0.00077 0.00022 2.49602 A52 1.87482 -0.00117 0.00000 0.00737 0.00721 1.88203 A53 1.56513 0.00375 0.00000 0.01266 0.01407 1.57920 A54 1.91215 -0.00144 0.00000 -0.00669 -0.00752 1.90463 A55 0.95363 0.00124 0.00000 -0.00808 -0.00821 0.94542 A56 3.43995 0.00257 0.00000 0.02003 0.02128 3.46123 A57 2.85587 -0.00767 0.00000 -0.03236 -0.03220 2.82367 A58 1.46759 -0.00128 0.00000 0.00964 0.00938 1.47697 A59 2.20701 -0.00621 0.00000 -0.00951 -0.01064 2.19637 D1 3.09285 -0.00060 0.00000 -0.03219 -0.03247 3.06038 D2 0.01253 0.00139 0.00000 0.00145 0.00154 0.01407 D3 -0.02652 0.00639 0.00000 0.01628 0.01807 -0.00845 D4 -0.24554 -0.00623 0.00000 -0.09330 -0.09548 -0.34102 D5 -3.05848 0.00083 0.00000 0.02875 0.02891 -3.02957 D6 3.04478 0.00453 0.00000 -0.02185 -0.02027 3.02451 D7 2.82576 -0.00809 0.00000 -0.13144 -0.13381 2.69194 D8 0.01282 -0.00103 0.00000 -0.00938 -0.00943 0.00339 D9 -3.11704 0.00111 0.00000 -0.00252 -0.00270 -3.11974 D10 -0.03283 -0.00118 0.00000 0.00693 0.00698 -0.02585 D11 0.00974 -0.00696 0.00000 0.00303 0.00298 0.01272 D12 3.11466 -0.00184 0.00000 -0.00123 -0.00121 3.11345 D13 0.25879 0.00583 0.00000 0.03113 0.03099 0.28978 D14 -3.06567 -0.00476 0.00000 -0.00805 -0.00832 -3.07400 D15 0.03925 0.00037 0.00000 -0.01231 -0.01252 0.02673 D16 -2.81662 0.00804 0.00000 0.02005 0.01968 -2.79694 D17 3.11975 -0.00055 0.00000 0.01592 0.01637 3.13612 D18 0.96615 -0.00153 0.00000 0.00607 0.00717 0.97332 D19 -1.00730 -0.00299 0.00000 -0.01458 -0.01583 -1.02313 D20 -1.78624 -0.00178 0.00000 -0.00648 -0.00492 -1.79116 D21 0.04153 0.00032 0.00000 0.01211 0.01226 0.05378 D22 -2.11208 -0.00066 0.00000 0.00226 0.00306 -2.10902 D23 2.19766 -0.00212 0.00000 -0.01840 -0.01994 2.17771 D24 1.41872 -0.00091 0.00000 -0.01029 -0.00903 1.40969 D25 0.00205 -0.00012 0.00000 0.00260 0.00276 0.00481 D26 -3.08112 0.00093 0.00000 -0.00137 -0.00150 -3.08262 D27 3.07676 -0.00099 0.00000 0.00667 0.00713 3.08389 D28 -0.00641 0.00007 0.00000 0.00270 0.00288 -0.00353 D29 -0.91355 0.00169 0.00000 -0.00856 -0.00920 -0.92275 D30 -3.04569 0.00160 0.00000 0.00330 0.00360 -3.04209 D31 1.17258 0.00127 0.00000 -0.00335 -0.00322 1.16936 D32 -3.03963 0.00208 0.00000 -0.00418 -0.00548 -3.04511 D33 1.11142 0.00199 0.00000 0.00768 0.00731 1.11873 D34 -0.95350 0.00166 0.00000 0.00104 0.00050 -0.95300 D35 1.07165 0.00196 0.00000 0.00794 0.00841 1.08006 D36 -1.06049 0.00187 0.00000 0.01980 0.02121 -1.03928 D37 -3.12541 0.00154 0.00000 0.01315 0.01439 -3.11101 D38 1.72282 -0.00282 0.00000 -0.04787 -0.05072 1.67210 D39 -0.40932 -0.00291 0.00000 -0.03601 -0.03793 -0.44724 D40 -2.47424 -0.00324 0.00000 -0.04265 -0.04474 -2.51898 D41 -2.10147 -0.00427 0.00000 0.00398 0.00384 -2.09763 D42 -1.83043 0.01116 0.00000 0.12797 0.12831 -1.70211 D43 0.92840 0.00148 0.00000 -0.00917 -0.00762 0.92078 D44 0.00571 -0.00728 0.00000 -0.01990 -0.02002 -0.01431 D45 0.27676 0.00815 0.00000 0.10410 0.10445 0.38121 D46 3.03559 -0.00153 0.00000 -0.03305 -0.03149 3.00410 D47 2.15805 -0.00607 0.00000 -0.00937 -0.01125 2.14681 D48 2.42910 0.00936 0.00000 0.11463 0.11323 2.54232 D49 -1.09526 -0.00032 0.00000 -0.02251 -0.02271 -1.11797 D50 1.57784 0.00727 0.00000 0.09607 0.09591 1.67375 D51 -1.04944 0.00974 0.00000 0.11706 0.11989 -0.92955 D52 -3.13755 0.00069 0.00000 0.00849 0.00819 -3.12936 D53 -0.05121 -0.00037 0.00000 0.01218 0.01216 -0.03906 D54 -0.96178 0.00153 0.00000 0.00339 0.00290 -0.95888 D55 2.12456 0.00047 0.00000 0.00708 0.00686 2.13142 D56 1.00547 0.00261 0.00000 0.00424 0.00432 1.00979 D57 -2.19137 0.00156 0.00000 0.00794 0.00828 -2.18309 D58 1.76059 0.00242 0.00000 0.00215 0.00182 1.76241 D59 -1.43625 0.00136 0.00000 0.00585 0.00578 -1.43047 D60 3.01883 -0.00162 0.00000 -0.00720 -0.00721 3.01162 D61 -1.19925 -0.00133 0.00000 -0.00982 -0.00981 -1.20906 D62 0.88842 -0.00189 0.00000 -0.00832 -0.00768 0.88074 D63 -1.12070 -0.00193 0.00000 -0.00936 -0.00926 -1.12995 D64 0.94441 -0.00164 0.00000 -0.01198 -0.01186 0.93255 D65 3.03208 -0.00220 0.00000 -0.01048 -0.00973 3.02235 D66 1.04188 -0.00119 0.00000 -0.00524 -0.00539 1.03648 D67 3.10699 -0.00090 0.00000 -0.00786 -0.00800 3.09899 D68 -1.08853 -0.00146 0.00000 -0.00636 -0.00586 -1.09440 D69 0.40945 0.00257 0.00000 0.02088 0.02145 0.43090 D70 2.47456 0.00286 0.00000 0.01826 0.01884 2.49340 D71 -1.72096 0.00230 0.00000 0.01976 0.02098 -1.69998 D72 2.15127 0.00452 0.00000 -0.02312 -0.02299 2.12828 D73 -0.95320 -0.00068 0.00000 -0.01899 -0.01895 -0.97214 D74 1.84423 -0.01116 0.00000 -0.05999 -0.06007 1.78415 D75 0.05184 0.00729 0.00000 -0.02210 -0.02192 0.02992 D76 -3.05262 0.00210 0.00000 -0.01797 -0.01787 -3.07050 D77 -0.25520 -0.00838 0.00000 -0.05897 -0.05900 -0.31420 D78 -2.10554 0.00595 0.00000 -0.01807 -0.01764 -2.12319 D79 1.07318 0.00075 0.00000 -0.01394 -0.01360 1.05958 D80 -2.41258 -0.00973 0.00000 -0.05494 -0.05473 -2.46731 D81 -1.55355 -0.00746 0.00000 -0.04170 -0.04157 -1.59512 D82 1.04692 -0.00940 0.00000 -0.05869 -0.05912 0.98780 D83 0.01788 -0.00014 0.00000 0.01404 0.01396 0.03183 D84 2.12923 -0.00012 0.00000 0.00250 0.00198 2.13121 D85 -2.05718 0.00010 0.00000 0.00475 0.00443 -2.05275 D86 -2.09376 0.00002 0.00000 0.01231 0.01261 -2.08114 D87 0.01760 0.00004 0.00000 0.00076 0.00063 0.01823 D88 2.11437 0.00027 0.00000 0.00302 0.00309 2.11746 D89 2.09354 -0.00020 0.00000 0.01104 0.01133 2.10487 D90 -2.07829 -0.00017 0.00000 -0.00051 -0.00065 -2.07894 D91 0.01849 0.00005 0.00000 0.00175 0.00180 0.02029 D92 2.97675 -0.00861 0.00000 -0.06749 -0.06408 2.91267 D93 2.74787 -0.01320 0.00000 -0.12775 -0.11900 2.62888 D94 -0.03244 0.00038 0.00000 0.01375 0.01378 -0.01867 D95 3.08573 0.00376 0.00000 0.01106 0.01118 3.09691 D96 -3.10245 -0.00356 0.00000 0.01871 0.01750 -3.08495 D97 0.01573 -0.00019 0.00000 0.01602 0.01490 0.03062 D98 -3.05352 0.00813 0.00000 0.03147 0.03160 -3.02192 D99 -3.00987 0.00958 0.00000 0.05601 0.05539 -2.95447 D100 3.01516 -0.00758 0.00000 -0.03528 -0.03467 2.98050 D101 2.97004 -0.00910 0.00000 -0.05300 -0.05286 2.91718 D102 -0.00834 0.00034 0.00000 -0.03018 -0.02917 -0.03751 D103 -0.09280 -0.00099 0.00000 -0.03844 -0.03730 -0.13010 D104 0.07212 0.00168 0.00000 -0.02820 -0.02868 0.04344 D105 -0.01235 0.00035 0.00000 -0.03646 -0.03680 -0.04915 D106 -2.95867 0.00847 0.00000 0.02169 0.02149 -2.93718 D107 -2.74874 0.01353 0.00000 0.06489 0.06335 -2.68540 Item Value Threshold Converged? Maximum Force 0.013530 0.000450 NO RMS Force 0.004442 0.000300 NO Maximum Displacement 0.198423 0.001800 NO RMS Displacement 0.020834 0.001200 NO Predicted change in Energy=-2.643202D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.112476 0.891235 -0.823736 2 8 0 0.214461 5.393851 -0.806308 3 6 0 0.675539 4.290587 -0.647930 4 6 0 0.632740 1.973046 -0.687031 5 8 0 -0.100970 3.154053 -0.811346 6 6 0 4.416867 3.691886 -1.316348 7 6 0 3.629369 4.353042 -0.234853 8 6 0 3.588360 1.747362 -0.260008 9 6 0 4.400372 2.387568 -1.328957 10 1 0 4.995123 4.294619 -1.988337 11 1 0 4.957731 1.776989 -2.010911 12 1 0 3.650549 0.670119 -0.350979 13 1 0 3.730333 5.426645 -0.333099 14 6 0 4.044857 2.253182 1.134590 15 1 0 3.364856 1.883415 1.888118 16 1 0 5.035878 1.851984 1.331640 17 6 0 4.098148 3.828817 1.146183 18 1 0 3.459040 4.233992 1.916540 19 1 0 5.117321 4.163003 1.328135 20 6 0 2.046762 3.838371 -0.412225 21 1 0 2.409259 4.832612 -0.827886 22 6 0 2.000834 2.365304 -0.456998 23 1 0 2.359960 1.339953 -0.784627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.503805 0.000000 3 C 3.450152 1.206179 0.000000 4 C 1.208171 3.448346 2.318266 0.000000 5 O 2.272897 2.261905 1.386139 1.395909 0.000000 6 C 5.158885 4.562569 3.847435 4.203578 4.577678 7 C 4.969852 3.615444 2.983227 3.853392 3.960473 8 C 3.623881 4.997851 3.886258 2.994824 3.986716 9 C 4.569498 5.180033 4.237884 3.844340 4.595378 10 H 6.064615 5.045813 4.522777 5.110136 5.353163 11 H 5.066600 6.085340 5.149083 4.527322 5.378263 12 H 3.576360 5.858981 4.695386 3.304197 4.522804 13 H 5.822333 3.547725 3.274371 4.652708 4.480209 14 C 4.599300 5.320039 4.322117 3.878056 4.667560 15 H 4.349317 5.432134 4.411173 3.755514 4.573136 16 H 5.459723 6.353086 5.373829 4.845339 5.716203 17 C 5.328747 4.620019 3.891827 4.337466 4.681860 18 H 5.466501 4.391636 3.785180 4.458524 4.613166 19 H 6.354801 5.487154 4.863181 5.382218 5.729390 20 C 3.549143 2.435600 1.462980 2.356781 2.289179 21 H 4.561763 2.265523 1.825366 3.369418 3.019782 22 C 2.423484 3.533446 2.345118 1.441688 2.272723 23 H 2.292174 4.586690 3.400324 1.842179 3.057425 6 7 8 9 10 6 C 0.000000 7 C 1.492285 0.000000 8 C 2.362933 2.606124 0.000000 9 C 1.304483 2.377940 1.487239 0.000000 10 H 1.072024 2.223377 3.384468 2.103653 0.000000 11 H 2.107553 3.399261 2.222997 1.071688 2.518009 12 H 3.263473 3.684814 1.082865 2.113837 4.198312 13 H 2.108909 1.082806 3.682746 3.267518 2.370862 14 C 2.866244 2.541144 1.552143 2.492692 3.850083 15 H 3.826996 3.267420 2.164003 3.417022 4.847533 16 H 3.283330 3.269168 2.153973 2.787381 4.121938 17 C 2.486843 1.549782 2.563145 2.880079 3.293440 18 H 3.415096 2.161406 3.307176 3.850797 4.196581 19 H 2.775946 2.166344 3.270358 3.275107 3.321331 20 C 2.540923 1.673616 2.602309 2.912852 3.374185 21 H 2.360157 1.438868 3.351348 3.192780 2.884922 22 C 2.887129 2.579259 1.714903 2.553153 3.877244 23 H 3.169414 3.315473 1.396486 2.357345 4.138002 11 12 13 14 15 11 H 0.000000 12 H 2.385217 0.000000 13 H 4.200184 4.757228 0.000000 14 C 3.309723 2.206464 3.510541 0.000000 15 H 4.213194 2.562668 4.197839 1.080247 0.000000 16 H 3.344305 2.479344 4.153794 1.087158 1.761525 17 C 3.862139 3.524090 2.208306 1.576578 2.207436 18 H 4.869066 4.228417 2.560644 2.208673 2.352634 19 H 4.107038 4.143801 2.506037 2.198876 2.929374 20 C 3.908814 3.551578 2.315876 2.982925 3.294055 21 H 4.151034 4.369735 1.530661 3.630420 4.121602 22 C 3.391754 2.367794 3.518284 2.593019 2.755420 23 H 2.905716 1.517349 4.333919 2.712242 2.906671 16 17 18 19 20 16 H 0.000000 17 C 2.195814 0.000000 18 H 2.915903 1.079850 0.000000 19 H 2.312457 1.087888 1.761009 0.000000 20 C 3.990189 2.576219 2.752125 3.544371 0.000000 21 H 4.521816 2.785120 2.998710 3.525677 1.136967 22 C 3.560086 3.018407 3.354406 4.016330 1.474463 23 H 3.449826 3.597745 4.108497 4.476206 2.545363 21 22 23 21 H 0.000000 22 C 2.528236 0.000000 23 H 3.493275 1.134750 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.182982 2.261961 -0.003233 2 8 0 -2.210101 -2.241698 0.020709 3 6 0 -1.695948 -1.153244 -0.055330 4 6 0 -1.678018 1.164874 -0.036252 5 8 0 -2.455993 0.005882 -0.043609 6 6 0 1.873872 -0.651168 1.288941 7 6 0 1.280341 -1.301354 0.083997 8 6 0 1.310952 1.304587 0.088275 9 6 0 1.893154 0.653170 1.291844 10 1 0 2.300663 -1.262732 2.059055 11 1 0 2.332751 1.255071 2.061899 12 1 0 1.386513 2.380577 0.183834 13 1 0 1.330304 -2.376275 0.204489 14 6 0 2.001782 0.772164 -1.195635 15 1 0 1.483305 1.152837 -2.063509 16 1 0 3.023349 1.143846 -1.208434 17 6 0 2.010597 -0.804377 -1.189410 18 1 0 1.512933 -1.199611 -2.062448 19 1 0 3.035722 -1.168384 -1.178541 20 6 0 -0.292250 -0.741447 -0.036222 21 1 0 -0.041541 -1.741015 0.444094 22 6 0 -0.302920 0.732706 -0.007973 23 1 0 0.019246 1.751053 0.375221 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2814938 0.7496221 0.5749448 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 810.1097580016 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.10D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\final project\Dielsalder_react_prod_ENDO_Qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.004615 0.001369 0.003832 Ang= 0.71 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.299019259 A.U. after 15 cycles NFock= 15 Conv=0.42D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.002824072 0.000483976 -0.002034577 2 8 0.003286715 -0.000990336 0.000549231 3 6 -0.017386335 0.004206224 0.041222689 4 6 -0.011773065 -0.002230951 0.037920500 5 8 0.006317345 -0.000847640 -0.003534690 6 6 0.000004410 0.007161256 -0.005941166 7 6 0.014356727 0.006800540 0.064344537 8 6 0.012838159 -0.011105485 0.052427709 9 6 -0.001606792 -0.005395145 -0.006080384 10 1 -0.001434869 -0.000954628 -0.000375737 11 1 -0.001517896 0.000948463 -0.000270535 12 1 0.005243057 -0.003326740 0.009461803 13 1 0.005260334 0.002572543 0.010838483 14 6 0.001505487 0.002867584 -0.000114380 15 1 0.000458730 0.000984019 -0.001587053 16 1 -0.001548535 0.000435554 -0.000055714 17 6 0.004939448 -0.004613369 -0.002717768 18 1 -0.000117430 -0.001353729 -0.001460022 19 1 -0.001653041 -0.001222739 0.000029706 20 6 0.011859226 0.025031535 -0.027280198 21 1 -0.019589902 -0.027527954 -0.077533382 22 6 -0.006728898 -0.012234451 -0.024957227 23 1 -0.005536945 0.020311473 -0.062851825 ------------------------------------------------------------------- Cartesian Forces: Max 0.077533382 RMS 0.019225255 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016989449 RMS 0.004760594 Search for a saddle point. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05239 -0.03467 -0.00059 0.00127 0.00406 Eigenvalues --- 0.00789 0.01024 0.01370 0.01499 0.01601 Eigenvalues --- 0.01795 0.02220 0.02429 0.02620 0.02753 Eigenvalues --- 0.03112 0.03400 0.03611 0.03646 0.03871 Eigenvalues --- 0.04029 0.04341 0.04441 0.04760 0.05830 Eigenvalues --- 0.06607 0.06885 0.07837 0.08009 0.08644 Eigenvalues --- 0.11504 0.11998 0.12357 0.12524 0.12869 Eigenvalues --- 0.13501 0.15487 0.17435 0.19692 0.20712 Eigenvalues --- 0.22045 0.23739 0.24620 0.24997 0.25168 Eigenvalues --- 0.25612 0.26167 0.27795 0.28474 0.29629 Eigenvalues --- 0.30011 0.30306 0.30709 0.30955 0.31374 Eigenvalues --- 0.33486 0.34523 0.35590 0.35646 0.46156 Eigenvalues --- 0.56725 0.85391 0.865451000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R18 A59 D16 R13 A57 1 0.27093 -0.25657 0.23344 -0.20076 -0.19362 A58 A55 D74 D7 D80 1 -0.18488 0.17698 -0.16688 0.16556 -0.16076 QST in optimization variable space. Eigenvectors 1 and 2 swapped, overlap= 0.7047 Tangent TS vect // Eig F Eigenval 1 R1 0.00467 -0.02046 0.05843 -0.03467 2 R2 0.00582 -0.02369 0.00293 -0.05239 3 R3 0.00900 -0.02267 0.00562 -0.00059 4 R4 0.01283 0.09596 -0.00013 0.00127 5 R5 0.00263 -0.01112 0.00193 0.00406 6 R6 0.02263 0.08148 -0.00020 0.00789 7 R7 0.00924 -0.01646 -0.00874 0.01024 8 R8 0.01920 -0.01065 0.00099 0.01370 9 R9 0.01136 0.00071 0.01086 0.01499 10 R10 0.00415 -0.00944 -0.00343 0.01601 11 R11 0.00572 0.01634 0.00077 0.01795 12 R12 -0.15470 -0.10670 -0.00632 0.02220 13 R13 -0.20674 0.27914 0.00907 0.02429 14 R14 0.01867 -0.02149 0.00242 0.02620 15 R15 0.01010 -0.00795 0.00636 0.02753 16 R16 -0.00532 0.02043 0.00600 0.03112 17 R17 -0.21602 -0.04299 0.00006 0.03400 18 R18 -0.16541 0.20536 0.00630 0.03611 19 R19 0.01154 0.00032 0.00557 0.03646 20 R20 -0.20908 0.09311 -0.00065 0.03871 21 R21 -0.17830 0.13386 -0.00235 0.04029 22 R22 0.02087 0.00061 -0.00286 0.04341 23 R23 0.01725 -0.00076 0.00483 0.04441 24 R24 -0.02819 0.01665 -0.00375 0.04760 25 R25 0.02108 0.00057 0.00191 0.05830 26 R26 0.01683 -0.00019 0.00525 0.06607 27 R27 -0.06627 -0.03631 0.01320 0.06885 28 R28 -0.04179 0.02112 0.00169 0.07837 29 R29 -0.05264 -0.01632 0.00302 0.08009 30 A1 -0.02833 -0.00880 -0.00047 0.08644 31 A2 0.02073 -0.01390 -0.00079 0.11504 32 A3 0.01093 0.01747 -0.00098 0.11998 33 A4 -0.02791 -0.00539 0.00110 0.12357 34 A5 0.01876 -0.00983 0.00108 0.12524 35 A6 0.00971 0.01424 -0.00123 0.12869 36 A7 -0.02325 0.00388 0.00144 0.13501 37 A8 -0.01178 -0.00545 -0.00017 0.15487 38 A9 0.00028 -0.00090 -0.00139 0.17435 39 A10 0.01200 0.00705 0.00120 0.19692 40 A11 0.00993 -0.01357 0.00772 0.20712 41 A12 -0.01734 -0.01171 0.00014 0.22045 42 A13 0.05686 0.01735 0.00016 0.23739 43 A14 0.17349 -0.09327 -0.00135 0.24620 44 A15 0.00560 0.03029 -0.00228 0.24997 45 A16 0.03584 -0.07556 0.00090 0.25168 46 A17 -0.09031 0.05418 0.00037 0.25612 47 A18 -0.15239 0.11371 0.00265 0.26167 48 A19 0.00982 0.00138 0.00068 0.27795 49 A20 -0.01642 -0.00941 0.00542 0.28474 50 A21 0.07103 0.00860 0.00014 0.29629 51 A22 0.17297 -0.05780 0.00097 0.30011 52 A23 -0.00231 0.01317 0.00751 0.30306 53 A24 0.00475 -0.04869 -0.00033 0.30709 54 A25 -0.06551 0.03553 -0.00098 0.30955 55 A26 -0.12790 0.07573 0.00071 0.31374 56 A27 -0.00152 -0.01681 0.00029 0.33486 57 A28 0.00677 0.01000 -0.00102 0.34523 58 A29 -0.00490 0.00748 -0.00149 0.35590 59 A30 0.00143 -0.00104 -0.00012 0.35646 60 A31 0.00335 0.01161 -0.00444 0.46156 61 A32 -0.00407 -0.01205 0.00338 0.56725 62 A33 -0.00484 -0.00429 -0.00009 0.85391 63 A34 0.00209 -0.00398 -0.00018 0.86545 64 A35 0.00208 0.01024 0.000001000.00000 65 A36 0.01354 -0.02884 0.000001000.00000 66 A37 -0.00221 -0.00358 0.000001000.00000 67 A38 -0.00494 0.02973 0.000001000.00000 68 A39 -0.00115 -0.00666 0.000001000.00000 69 A40 -0.00289 0.01502 0.000001000.00000 70 A41 -0.00251 -0.00485 0.000001000.00000 71 A42 -0.04129 0.03715 0.000001000.00000 72 A43 -0.04811 -0.07760 0.000001000.00000 73 A44 0.00235 -0.02305 0.000001000.00000 74 A45 -0.03799 0.17229 0.000001000.00000 75 A46 0.03279 -0.00450 0.000001000.00000 76 A47 -0.04575 -0.10065 0.000001000.00000 77 A48 0.12531 -0.14535 0.000001000.00000 78 A49 0.01876 -0.16201 0.000001000.00000 79 A50 0.10388 -0.24159 0.000001000.00000 80 A51 -0.02442 0.02924 0.000001000.00000 81 A52 0.00045 -0.01284 0.000001000.00000 82 A53 -0.06140 -0.05132 0.000001000.00000 83 A54 0.02168 -0.01388 0.000001000.00000 84 A55 0.00096 0.11205 0.000001000.00000 85 A56 -0.06094 -0.06415 0.000001000.00000 86 A57 0.08664 -0.06781 0.000001000.00000 87 A58 -0.03495 -0.10810 0.000001000.00000 88 A59 0.04981 -0.16421 0.000001000.00000 89 D1 0.02623 -0.00750 0.000001000.00000 90 D2 -0.00734 0.04328 0.000001000.00000 91 D3 -0.11178 0.14728 0.000001000.00000 92 D4 0.09426 -0.12791 0.000001000.00000 93 D5 -0.03105 0.01744 0.000001000.00000 94 D6 -0.07736 0.09008 0.000001000.00000 95 D7 0.12868 -0.18511 0.000001000.00000 96 D8 0.00337 -0.03976 0.000001000.00000 97 D9 -0.00299 -0.00899 0.000001000.00000 98 D10 0.00834 -0.02787 0.000001000.00000 99 D11 0.09741 -0.12164 0.000001000.00000 100 D12 0.00585 -0.02055 0.000001000.00000 101 D13 -0.08079 0.04726 0.000001000.00000 102 D14 0.08624 -0.10022 0.000001000.00000 103 D15 -0.00532 0.00086 0.000001000.00000 104 D16 -0.09196 0.06867 0.000001000.00000 105 D17 0.00928 0.07034 0.000001000.00000 106 D18 0.00707 0.04920 0.000001000.00000 107 D19 0.09117 -0.01758 0.000001000.00000 108 D20 0.04433 0.00094 0.000001000.00000 109 D21 0.00009 0.05765 0.000001000.00000 110 D22 -0.00212 0.03651 0.000001000.00000 111 D23 0.08198 -0.03027 0.000001000.00000 112 D24 0.03514 -0.01175 0.000001000.00000 113 D25 -0.00105 0.00284 0.000001000.00000 114 D26 -0.00859 -0.01170 0.000001000.00000 115 D27 0.00814 0.01590 0.000001000.00000 116 D28 0.00060 0.00136 0.000001000.00000 117 D29 -0.01241 -0.04464 0.000001000.00000 118 D30 -0.01800 -0.01653 0.000001000.00000 119 D31 -0.01076 -0.02604 0.000001000.00000 120 D32 -0.01653 -0.03946 0.000001000.00000 121 D33 -0.02213 -0.01135 0.000001000.00000 122 D34 -0.01488 -0.02086 0.000001000.00000 123 D35 -0.00196 -0.00155 0.000001000.00000 124 D36 -0.00755 0.02656 0.000001000.00000 125 D37 -0.00030 0.01705 0.000001000.00000 126 D38 0.06410 -0.06346 0.000001000.00000 127 D39 0.05850 -0.03535 0.000001000.00000 128 D40 0.06575 -0.04486 0.000001000.00000 129 D41 0.03757 -0.12607 0.000001000.00000 130 D42 -0.20214 0.16045 0.000001000.00000 131 D43 -0.04637 0.00611 0.000001000.00000 132 D44 0.10704 -0.17506 0.000001000.00000 133 D45 -0.13268 0.11146 0.000001000.00000 134 D46 0.02309 -0.04288 0.000001000.00000 135 D47 0.07387 -0.14686 0.000001000.00000 136 D48 -0.16585 0.13966 0.000001000.00000 137 D49 -0.01008 -0.01468 0.000001000.00000 138 D50 -0.09859 0.12524 0.000001000.00000 139 D51 -0.13779 0.12892 0.000001000.00000 140 D52 -0.01176 -0.05192 0.000001000.00000 141 D53 -0.00424 -0.03802 0.000001000.00000 142 D54 -0.01915 -0.04074 0.000001000.00000 143 D55 -0.01163 -0.02683 0.000001000.00000 144 D56 -0.06594 0.00059 0.000001000.00000 145 D57 -0.05842 0.01449 0.000001000.00000 146 D58 -0.00940 -0.00317 0.000001000.00000 147 D59 -0.00187 0.01073 0.000001000.00000 148 D60 0.02404 0.01592 0.000001000.00000 149 D61 0.02096 0.01683 0.000001000.00000 150 D62 0.02313 0.02926 0.000001000.00000 151 D63 0.02313 0.02010 0.000001000.00000 152 D64 0.02005 0.02101 0.000001000.00000 153 D65 0.02222 0.03344 0.000001000.00000 154 D66 -0.01702 -0.00807 0.000001000.00000 155 D67 -0.02010 -0.00716 0.000001000.00000 156 D68 -0.01793 0.00527 0.000001000.00000 157 D69 -0.10527 0.02158 0.000001000.00000 158 D70 -0.10836 0.02250 0.000001000.00000 159 D71 -0.10619 0.03492 0.000001000.00000 160 D72 -0.03947 0.08657 0.000001000.00000 161 D73 0.05309 -0.01531 0.000001000.00000 162 D74 0.18517 -0.09744 0.000001000.00000 163 D75 -0.10193 0.10722 0.000001000.00000 164 D76 -0.00937 0.00534 0.000001000.00000 165 D77 0.12271 -0.07679 0.000001000.00000 166 D78 -0.05598 0.09547 0.000001000.00000 167 D79 0.03658 -0.00642 0.000001000.00000 168 D80 0.16866 -0.08854 0.000001000.00000 169 D81 0.07459 -0.07758 0.000001000.00000 170 D82 0.16095 -0.07250 0.000001000.00000 171 D83 -0.00903 0.01265 0.000001000.00000 172 D84 -0.00374 -0.01451 0.000001000.00000 173 D85 -0.00951 -0.01498 0.000001000.00000 174 D86 -0.00948 0.02461 0.000001000.00000 175 D87 -0.00419 -0.00256 0.000001000.00000 176 D88 -0.00996 -0.00303 0.000001000.00000 177 D89 -0.00613 0.02582 0.000001000.00000 178 D90 -0.00084 -0.00134 0.000001000.00000 179 D91 -0.00662 -0.00182 0.000001000.00000 180 D92 0.12023 -0.14856 0.000001000.00000 181 D93 0.18523 -0.18369 0.000001000.00000 182 D94 0.00146 0.02446 0.000001000.00000 183 D95 -0.05785 0.08993 0.000001000.00000 184 D96 0.05695 -0.06044 0.000001000.00000 185 D97 -0.00237 0.00504 0.000001000.00000 186 D98 -0.10565 0.12818 0.000001000.00000 187 D99 -0.13250 0.14798 0.000001000.00000 188 D100 0.10867 -0.12325 0.000001000.00000 189 D101 0.13832 -0.14211 0.000001000.00000 190 D102 0.01185 -0.02579 0.000001000.00000 191 D103 0.02295 -0.03279 0.000001000.00000 192 D104 0.00560 -0.02615 0.000001000.00000 193 D105 0.01671 -0.03315 0.000001000.00000 194 D106 -0.12333 0.09830 0.000001000.00000 195 D107 -0.19172 0.12472 0.000001000.00000 RFO step: Lambda0=4.361580070D-02 Lambda=-5.25898613D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.412 Iteration 1 RMS(Cart)= 0.02518480 RMS(Int)= 0.00122989 Iteration 2 RMS(Cart)= 0.00088520 RMS(Int)= 0.00088475 Iteration 3 RMS(Cart)= 0.00000100 RMS(Int)= 0.00088475 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28311 -0.00142 0.00000 0.00065 0.00065 2.28376 R2 2.27935 -0.00223 0.00000 0.00767 0.00767 2.28702 R3 2.61942 -0.00065 0.00000 0.01321 0.01317 2.63259 R4 2.76463 0.00445 0.00000 -0.04407 -0.04397 2.72066 R5 2.63789 -0.00128 0.00000 -0.00564 -0.00577 2.63211 R6 2.72440 0.00048 0.00000 -0.00041 -0.00045 2.72394 R7 2.82001 0.00096 0.00000 0.00355 0.00333 2.82334 R8 2.46512 -0.00051 0.00000 0.00712 0.00733 2.47245 R9 2.02583 -0.00108 0.00000 -0.00137 -0.00137 2.02446 R10 2.04621 -0.00223 0.00000 0.00325 0.00319 2.04940 R11 2.92866 0.00081 0.00000 -0.00764 -0.00740 2.92127 R12 3.16268 0.00352 0.00000 0.08937 0.08749 3.25017 R13 2.71907 0.01699 0.00000 -0.13109 -0.13217 2.58689 R14 2.81047 0.00061 0.00000 0.01590 0.01630 2.82677 R15 2.04632 -0.00188 0.00000 0.00196 0.00247 2.04879 R16 2.93312 0.00057 0.00000 -0.01382 -0.01441 2.91871 R17 3.24070 0.00765 0.00000 0.00148 0.00147 3.24217 R18 2.63898 0.01141 0.00000 -0.00708 -0.00775 2.63122 R19 2.02520 -0.00116 0.00000 -0.00041 -0.00041 2.02479 R20 2.86737 0.00960 0.00000 0.02864 0.02849 2.89586 R21 2.89253 0.01267 0.00000 -0.01910 -0.01857 2.87396 R22 2.04137 -0.00173 0.00000 -0.00131 -0.00131 2.04006 R23 2.05443 -0.00158 0.00000 -0.00009 -0.00009 2.05434 R24 2.97930 0.00267 0.00000 -0.00741 -0.00793 2.97137 R25 2.04062 -0.00148 0.00000 -0.00070 -0.00070 2.03992 R26 2.05581 -0.00192 0.00000 -0.00169 -0.00169 2.05413 R27 2.14856 -0.00017 0.00000 0.02504 0.02835 2.17690 R28 2.78633 0.00562 0.00000 0.01078 0.01125 2.79758 R29 2.14437 0.00330 0.00000 0.00171 0.00265 2.14702 A1 2.11805 0.00345 0.00000 0.00593 0.00553 2.12358 A2 2.29451 -0.00259 0.00000 0.00553 0.00516 2.29967 A3 1.86566 -0.00107 0.00000 -0.00706 -0.00725 1.85841 A4 2.11899 0.00265 0.00000 0.00201 0.00199 2.12098 A5 2.30544 -0.00206 0.00000 -0.00313 -0.00313 2.30230 A6 1.85751 -0.00067 0.00000 0.00029 0.00014 1.85764 A7 1.97007 0.00322 0.00000 0.00264 0.00254 1.97261 A8 2.03010 -0.00016 0.00000 -0.00664 -0.00733 2.02277 A9 2.08270 0.00063 0.00000 0.00579 0.00613 2.08883 A10 2.16872 -0.00047 0.00000 0.00079 0.00114 2.16986 A11 1.90109 -0.00125 0.00000 0.00939 0.00968 1.91077 A12 1.91381 0.00112 0.00000 0.00957 0.00939 1.92320 A13 1.86081 -0.00037 0.00000 -0.01587 -0.01596 1.84484 A14 1.87177 -0.00868 0.00000 0.01317 0.01375 1.88553 A15 1.96929 0.00109 0.00000 -0.02522 -0.02535 1.94395 A16 1.96434 -0.00343 0.00000 0.04512 0.04411 2.00845 A17 1.85090 0.00292 0.00000 -0.02337 -0.02237 1.82853 A18 2.39869 0.00690 0.00000 -0.03503 -0.03628 2.36241 A19 1.91399 -0.00105 0.00000 -0.01204 -0.01173 1.90226 A20 1.92296 0.00171 0.00000 0.00516 0.00530 1.92827 A21 1.84186 -0.00128 0.00000 0.00164 0.00140 1.84326 A22 1.91329 -0.00810 0.00000 -0.04198 -0.04219 1.87111 A23 1.96361 0.00020 0.00000 0.00072 0.00013 1.96374 A24 1.98447 -0.00120 0.00000 0.00795 0.00754 1.99202 A25 1.83179 0.00171 0.00000 -0.00269 -0.00188 1.82992 A26 2.33411 0.00577 0.00000 0.03122 0.03115 2.36526 A27 2.01570 -0.00028 0.00000 0.01348 0.01336 2.02906 A28 2.17637 -0.00027 0.00000 -0.00832 -0.00825 2.16812 A29 2.08986 0.00054 0.00000 -0.00522 -0.00515 2.08471 A30 1.90717 0.00008 0.00000 -0.00327 -0.00306 1.90410 A31 1.88672 0.00033 0.00000 0.00632 0.00646 1.89318 A32 1.92009 -0.00084 0.00000 -0.00376 -0.00437 1.91572 A33 1.89765 -0.00002 0.00000 0.00268 0.00258 1.90023 A34 1.93718 -0.00014 0.00000 -0.00144 -0.00150 1.93568 A35 1.91417 0.00061 0.00000 -0.00026 0.00015 1.91433 A36 1.89788 -0.00064 0.00000 0.02117 0.02143 1.91931 A37 1.90686 -0.00023 0.00000 0.00281 0.00259 1.90945 A38 1.90552 0.00095 0.00000 -0.02404 -0.02405 1.88147 A39 1.93931 -0.00060 0.00000 -0.00126 -0.00176 1.93756 A40 1.91761 0.00036 0.00000 -0.00385 -0.00348 1.91412 A41 1.89641 0.00019 0.00000 0.00455 0.00457 1.90097 A42 2.51211 0.00442 0.00000 -0.02000 -0.02147 2.49063 A43 1.54042 0.00118 0.00000 0.04782 0.04968 1.59010 A44 1.84910 -0.00190 0.00000 0.01915 0.01866 1.86777 A45 1.01023 0.00681 0.00000 -0.09534 -0.09359 0.91664 A46 1.91761 -0.00191 0.00000 -0.00495 -0.00482 1.91279 A47 3.38952 -0.00072 0.00000 0.06698 0.06834 3.45786 A48 2.68855 -0.00903 0.00000 0.05488 0.05028 2.73883 A49 1.39816 -0.00495 0.00000 0.09532 0.09555 1.49371 A50 2.09021 -0.01176 0.00000 0.11471 0.11449 2.20469 A51 2.49602 0.00124 0.00000 0.01067 0.01019 2.50621 A52 1.88203 0.00042 0.00000 -0.01511 -0.01501 1.86702 A53 1.57920 0.00133 0.00000 0.01683 0.01669 1.59589 A54 1.90463 -0.00150 0.00000 0.00284 0.00197 1.90661 A55 0.94542 0.00250 0.00000 -0.00391 -0.00426 0.94116 A56 3.46123 0.00175 0.00000 0.00172 0.00168 3.46291 A57 2.82367 -0.00683 0.00000 -0.07718 -0.07694 2.74673 A58 1.47697 -0.00165 0.00000 0.00334 0.00331 1.48028 A59 2.19637 -0.00696 0.00000 -0.01280 -0.01343 2.18294 D1 3.06038 -0.00034 0.00000 0.00960 0.00923 3.06961 D2 0.01407 0.00191 0.00000 -0.03279 -0.03335 -0.01929 D3 -0.00845 0.00838 0.00000 -0.08975 -0.08727 -0.09572 D4 -0.34102 -0.00869 0.00000 0.04389 0.04018 -0.30084 D5 -3.02957 0.00034 0.00000 -0.01099 -0.01010 -3.03967 D6 3.02451 0.00629 0.00000 -0.04151 -0.03877 2.98574 D7 2.69194 -0.01078 0.00000 0.09212 0.08868 2.78062 D8 0.00339 -0.00174 0.00000 0.03725 0.03840 0.04179 D9 -3.11974 0.00030 0.00000 0.03000 0.03018 -3.08956 D10 -0.02585 -0.00126 0.00000 0.01398 0.01373 -0.01212 D11 0.01272 -0.00772 0.00000 0.05688 0.05704 0.06976 D12 3.11345 -0.00157 0.00000 -0.00787 -0.00774 3.10571 D13 0.28978 0.00527 0.00000 0.06932 0.06920 0.35898 D14 -3.07400 -0.00612 0.00000 0.07509 0.07567 -2.99832 D15 0.02673 0.00004 0.00000 0.01034 0.01089 0.03762 D16 -2.79694 0.00687 0.00000 0.08753 0.08783 -2.70910 D17 3.13612 0.00145 0.00000 -0.04689 -0.04696 3.08916 D18 0.97332 0.00019 0.00000 -0.02791 -0.02788 0.94545 D19 -1.02313 -0.00357 0.00000 0.00310 0.00205 -1.02109 D20 -1.79116 -0.00063 0.00000 0.00384 0.00542 -1.78574 D21 0.05378 0.00144 0.00000 -0.04585 -0.04598 0.00780 D22 -2.10902 0.00018 0.00000 -0.02687 -0.02689 -2.13591 D23 2.17771 -0.00359 0.00000 0.00414 0.00303 2.18074 D24 1.40969 -0.00065 0.00000 0.00488 0.00640 1.41609 D25 0.00481 -0.00031 0.00000 -0.00075 -0.00063 0.00418 D26 -3.08262 -0.00011 0.00000 0.00043 0.00040 -3.08221 D27 3.08389 -0.00025 0.00000 -0.00168 -0.00149 3.08240 D28 -0.00353 -0.00005 0.00000 -0.00050 -0.00046 -0.00399 D29 -0.92275 -0.00013 0.00000 0.02365 0.02331 -0.89943 D30 -3.04209 0.00115 0.00000 0.01041 0.01033 -3.03176 D31 1.16936 0.00049 0.00000 0.01739 0.01733 1.18669 D32 -3.04511 -0.00007 0.00000 0.02191 0.02154 -3.02357 D33 1.11873 0.00121 0.00000 0.00867 0.00856 1.12729 D34 -0.95300 0.00055 0.00000 0.01565 0.01555 -0.93745 D35 1.08006 0.00152 0.00000 -0.00253 -0.00248 1.07758 D36 -1.03928 0.00279 0.00000 -0.01577 -0.01546 -1.05474 D37 -3.11101 0.00214 0.00000 -0.00879 -0.00847 -3.11948 D38 1.67210 -0.00507 0.00000 0.00056 -0.00025 1.67184 D39 -0.44724 -0.00379 0.00000 -0.01268 -0.01324 -0.46048 D40 -2.51898 -0.00445 0.00000 -0.00569 -0.00624 -2.52522 D41 -2.09763 -0.00594 0.00000 0.09901 0.09832 -1.99930 D42 -1.70211 0.01293 0.00000 -0.03693 -0.03766 -1.73978 D43 0.92078 0.00230 0.00000 0.01936 0.02086 0.94164 D44 -0.01431 -0.00968 0.00000 0.12630 0.12562 0.11131 D45 0.38121 0.00918 0.00000 -0.00965 -0.01037 0.37084 D46 3.00410 -0.00145 0.00000 0.04665 0.04816 3.05226 D47 2.14681 -0.00845 0.00000 0.10676 0.10523 2.25204 D48 2.54232 0.01042 0.00000 -0.02918 -0.03076 2.51157 D49 -1.11797 -0.00021 0.00000 0.02711 0.02777 -1.09020 D50 1.67375 0.00849 0.00000 -0.03819 -0.03959 1.63416 D51 -0.92955 0.01149 0.00000 -0.01514 -0.01586 -0.94541 D52 -3.12936 -0.00046 0.00000 0.01668 0.01662 -3.11274 D53 -0.03906 -0.00068 0.00000 0.01542 0.01551 -0.02355 D54 -0.95888 0.00025 0.00000 0.01282 0.01233 -0.94655 D55 2.13142 0.00002 0.00000 0.01156 0.01121 2.14263 D56 1.00979 0.00235 0.00000 0.01290 0.01331 1.02310 D57 -2.18309 0.00213 0.00000 0.01164 0.01219 -2.17090 D58 1.76241 0.00094 0.00000 0.01279 0.01238 1.77480 D59 -1.43047 0.00072 0.00000 0.01153 0.01127 -1.41921 D60 3.01162 -0.00122 0.00000 -0.01437 -0.01450 2.99713 D61 -1.20906 -0.00101 0.00000 -0.00937 -0.00943 -1.21848 D62 0.88074 -0.00056 0.00000 -0.00805 -0.00789 0.87285 D63 -1.12995 -0.00118 0.00000 -0.02565 -0.02568 -1.15563 D64 0.93255 -0.00098 0.00000 -0.02065 -0.02061 0.91194 D65 3.02235 -0.00053 0.00000 -0.01933 -0.01908 3.00328 D66 1.03648 -0.00138 0.00000 -0.01719 -0.01753 1.01896 D67 3.09899 -0.00117 0.00000 -0.01219 -0.01246 3.08653 D68 -1.09440 -0.00073 0.00000 -0.01087 -0.01092 -1.10532 D69 0.43090 0.00308 0.00000 0.01383 0.01447 0.44536 D70 2.49340 0.00329 0.00000 0.01883 0.01954 2.51294 D71 -1.69998 0.00374 0.00000 0.02015 0.02107 -1.67891 D72 2.12828 0.00481 0.00000 -0.04891 -0.04917 2.07911 D73 -0.97214 -0.00142 0.00000 0.01658 0.01668 -0.95546 D74 1.78415 -0.01090 0.00000 -0.06554 -0.06557 1.71859 D75 0.02992 0.00766 0.00000 -0.03972 -0.03996 -0.01004 D76 -3.07050 0.00143 0.00000 0.02576 0.02589 -3.04460 D77 -0.31420 -0.00806 0.00000 -0.05635 -0.05636 -0.37056 D78 -2.12319 0.00694 0.00000 -0.04358 -0.04342 -2.16660 D79 1.05958 0.00071 0.00000 0.02191 0.02244 1.08202 D80 -2.46731 -0.00878 0.00000 -0.06021 -0.05981 -2.52712 D81 -1.59512 -0.00691 0.00000 -0.05032 -0.04993 -1.64506 D82 0.98780 -0.00898 0.00000 -0.06785 -0.06821 0.91959 D83 0.03183 0.00051 0.00000 -0.01551 -0.01542 0.01642 D84 2.13121 -0.00056 0.00000 0.00085 0.00078 2.13198 D85 -2.05275 -0.00047 0.00000 0.00320 0.00307 -2.04968 D86 -2.08114 0.00106 0.00000 -0.00795 -0.00771 -2.08885 D87 0.01823 -0.00002 0.00000 0.00841 0.00848 0.02671 D88 2.11746 0.00008 0.00000 0.01076 0.01077 2.12823 D89 2.10487 0.00078 0.00000 -0.01020 -0.01006 2.09480 D90 -2.07894 -0.00030 0.00000 0.00616 0.00613 -2.07282 D91 0.02029 -0.00021 0.00000 0.00851 0.00842 0.02870 D92 2.91267 -0.00911 0.00000 0.06981 0.07276 2.98543 D93 2.62888 -0.01265 0.00000 0.06077 0.06180 2.69068 D94 -0.01867 0.00105 0.00000 -0.02939 -0.03076 -0.04943 D95 3.09691 0.00502 0.00000 -0.07026 -0.07108 3.02583 D96 -3.08495 -0.00447 0.00000 0.02164 0.02056 -3.06439 D97 0.03062 -0.00050 0.00000 -0.01923 -0.01975 0.01087 D98 -3.02192 0.00915 0.00000 -0.04018 -0.04122 -3.06314 D99 -2.95447 0.01057 0.00000 -0.03527 -0.03654 -2.99101 D100 2.98050 -0.00800 0.00000 0.04160 0.04270 3.02320 D101 2.91718 -0.00980 0.00000 0.03025 0.03023 2.94741 D102 -0.03751 -0.00060 0.00000 0.04742 0.04892 0.01141 D103 -0.13010 -0.00145 0.00000 0.05353 0.05438 -0.07572 D104 0.04344 -0.00027 0.00000 0.05139 0.05201 0.09545 D105 -0.04915 -0.00112 0.00000 0.05749 0.05747 0.00832 D106 -2.93718 0.00875 0.00000 0.00671 0.00658 -2.93061 D107 -2.68540 0.01287 0.00000 0.04572 0.04452 -2.64088 Item Value Threshold Converged? Maximum Force 0.016989 0.000450 NO RMS Force 0.004761 0.000300 NO Maximum Displacement 0.154246 0.001800 NO RMS Displacement 0.025401 0.001200 NO Predicted change in Energy= 8.085021D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.101449 0.877277 -0.804823 2 8 0 0.231817 5.389583 -0.887932 3 6 0 0.683451 4.282588 -0.700146 4 6 0 0.619977 1.960212 -0.667404 5 8 0 -0.101615 3.139704 -0.835172 6 6 0 4.403634 3.708525 -1.327134 7 6 0 3.639609 4.370350 -0.226937 8 6 0 3.583239 1.748391 -0.247377 9 6 0 4.377070 2.400454 -1.334691 10 1 0 4.972232 4.305141 -2.011549 11 1 0 4.919164 1.790693 -2.029224 12 1 0 3.665109 0.671983 -0.347740 13 1 0 3.774912 5.444630 -0.288110 14 6 0 4.048827 2.250392 1.137092 15 1 0 3.371448 1.881804 1.892566 16 1 0 5.042008 1.853306 1.331318 17 6 0 4.096067 3.822047 1.144456 18 1 0 3.462853 4.224715 1.920454 19 1 0 5.116420 4.156663 1.313191 20 6 0 2.015889 3.829307 -0.396968 21 1 0 2.460932 4.832229 -0.747844 22 6 0 1.985377 2.349363 -0.418363 23 1 0 2.369996 1.352281 -0.804035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.514954 0.000000 3 C 3.456274 1.210237 0.000000 4 C 1.208513 3.458307 2.323474 0.000000 5 O 2.271725 2.275064 1.393106 1.392855 0.000000 6 C 5.176636 4.519171 3.816074 4.219941 4.567587 7 C 5.005406 3.617844 2.995079 3.888567 3.985122 8 C 3.632141 4.990052 3.877619 3.000369 3.982387 9 C 4.569656 5.130068 4.193792 3.841202 4.566687 10 H 6.077086 4.990998 4.484855 5.123236 5.337231 11 H 5.054094 6.018786 5.090900 4.512904 5.334213 12 H 3.598714 5.859612 4.695843 3.321829 4.529398 13 H 5.884049 3.593931 3.328249 4.715787 4.543063 14 C 4.608500 5.340862 4.339472 3.885540 4.680478 15 H 4.356360 5.467446 4.439735 3.759014 4.591844 16 H 5.470362 6.369322 5.387511 4.853934 5.727596 17 C 5.331822 4.638987 3.906482 4.339639 4.690954 18 H 5.470970 4.436614 3.820467 4.461718 4.634238 19 H 6.355336 5.497670 4.870379 5.381929 5.733896 20 C 3.542020 2.420417 1.439712 2.348451 2.269670 21 H 4.605654 2.302004 1.861133 3.412340 3.072282 22 C 2.421894 3.540961 2.347717 1.441449 2.270221 23 H 2.317743 4.569317 3.382592 1.857636 3.050363 6 7 8 9 10 6 C 0.000000 7 C 1.494048 0.000000 8 C 2.383495 2.622644 0.000000 9 C 1.308362 2.377279 1.495863 0.000000 10 H 1.071298 2.228222 3.402731 2.107175 0.000000 11 H 2.106367 3.397077 2.227435 1.071472 2.515071 12 H 3.274937 3.700426 1.084172 2.113900 4.204363 13 H 2.118708 1.084494 3.701430 3.274894 2.387938 14 C 2.885212 2.553871 1.544516 2.497994 3.871513 15 H 3.843018 3.279796 2.154532 3.419863 4.865921 16 H 3.304047 3.275727 2.152044 2.801628 4.146217 17 C 2.493240 1.545868 2.549557 2.871595 3.310802 18 H 3.420285 2.159570 3.293352 3.841834 4.212522 19 H 2.771319 2.144441 3.253582 3.262237 3.331175 20 C 2.565370 1.719914 2.609440 2.914810 3.401949 21 H 2.317839 1.368925 3.319653 3.151111 2.860315 22 C 2.919102 2.618686 1.715683 2.561730 3.909555 23 H 3.156137 3.324711 1.392383 2.325642 4.116930 11 12 13 14 15 11 H 0.000000 12 H 2.377300 0.000000 13 H 4.206191 4.774282 0.000000 14 C 3.315776 2.200759 3.508473 0.000000 15 H 4.217128 2.562982 4.196649 1.079556 0.000000 16 H 3.363370 2.471965 4.138319 1.087111 1.762550 17 C 3.856960 3.512161 2.188187 1.572382 2.202109 18 H 4.862640 4.219895 2.542308 2.203400 2.344859 19 H 4.099813 4.124074 2.454112 2.191948 2.924994 20 C 3.905025 3.562449 2.390665 2.996523 3.297313 21 H 4.115311 4.349456 1.520833 3.569352 4.062734 22 C 3.393243 2.374887 3.577720 2.585935 2.734995 23 H 2.862090 1.532426 4.357440 2.719016 2.924886 16 17 18 19 20 16 H 0.000000 17 C 2.192182 0.000000 18 H 2.909362 1.079478 0.000000 19 H 2.304630 1.086996 1.762862 0.000000 20 C 4.006114 2.589050 2.760525 3.555994 0.000000 21 H 4.456327 2.697208 2.914229 3.428683 1.151967 22 C 3.556747 3.011016 3.342147 4.008497 1.480414 23 H 3.456936 3.588270 4.107074 4.459827 2.535105 21 22 23 21 H 0.000000 22 C 2.549379 0.000000 23 H 3.481590 1.136154 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.211116 2.248055 0.011784 2 8 0 -2.178017 -2.266766 0.021638 3 6 0 -1.679391 -1.166478 -0.051925 4 6 0 -1.694806 1.156939 -0.046457 5 8 0 -2.455686 -0.009725 -0.046048 6 6 0 1.859482 -0.682822 1.291533 7 6 0 1.310542 -1.308696 0.050918 8 6 0 1.297070 1.313097 0.116353 9 6 0 1.854799 0.625179 1.321888 10 1 0 2.274911 -1.303401 2.059634 11 1 0 2.263335 1.210901 2.120687 12 1 0 1.376826 2.385578 0.253659 13 1 0 1.412732 -2.386524 0.113935 14 6 0 2.012081 0.825866 -1.163059 15 1 0 1.499654 1.222073 -2.026702 16 1 0 3.030853 1.205116 -1.153933 17 6 0 2.032410 -0.746062 -1.194898 18 1 0 1.553806 -1.121392 -2.086717 19 1 0 3.060150 -1.099263 -1.171226 20 6 0 -0.305791 -0.736342 -0.083186 21 1 0 0.045652 -1.754546 0.325196 22 6 0 -0.314015 0.743308 -0.036329 23 1 0 0.006352 1.725011 0.437453 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2752018 0.7495485 0.5741287 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 809.2255154276 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.13D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\final project\Dielsalder_react_prod_ENDO_Qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999948 -0.008637 0.002572 -0.004848 Ang= -1.17 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.289725049 A.U. after 15 cycles NFock= 15 Conv=0.74D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.002301396 0.000523087 -0.001841735 2 8 0.002074103 -0.001437474 -0.000310685 3 6 -0.010718305 0.006300772 0.033009201 4 6 -0.014119014 -0.004930938 0.036590221 5 8 0.005353842 -0.000159998 -0.002833834 6 6 -0.000649477 0.000652304 -0.003553518 7 6 0.014120057 0.011452759 0.044926481 8 6 0.013329296 -0.009537673 0.050653098 9 6 -0.001895900 -0.001201937 -0.003535658 10 1 -0.001607819 -0.000521327 -0.000630530 11 1 -0.001431640 0.000744413 -0.000501623 12 1 0.003395581 -0.002121315 0.009820317 13 1 0.003772699 0.002086891 0.007969404 14 6 0.003045370 0.003277602 0.000084377 15 1 0.000576937 0.000830820 -0.001222081 16 1 -0.001191356 0.000727865 0.000278231 17 6 0.000650279 -0.004312209 -0.000579629 18 1 0.000119957 -0.000878502 -0.001355312 19 1 -0.001382669 -0.000319449 0.000226446 20 6 -0.001449772 0.010252417 -0.024387815 21 1 -0.009412220 -0.023175306 -0.056725206 22 6 0.007614933 -0.011959526 -0.019607475 23 1 -0.012496278 0.023706722 -0.066472677 ------------------------------------------------------------------- Cartesian Forces: Max 0.066472677 RMS 0.016414077 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013479909 RMS 0.004095963 Search for a saddle point. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04773 -0.03428 0.00056 0.00128 0.00402 Eigenvalues --- 0.00795 0.01013 0.01371 0.01564 0.01672 Eigenvalues --- 0.01851 0.02180 0.02354 0.02616 0.02866 Eigenvalues --- 0.03080 0.03479 0.03617 0.03665 0.03912 Eigenvalues --- 0.04020 0.04310 0.04424 0.04760 0.05639 Eigenvalues --- 0.06654 0.06774 0.07835 0.08020 0.08609 Eigenvalues --- 0.11249 0.11998 0.12350 0.12516 0.12831 Eigenvalues --- 0.13363 0.15413 0.17362 0.19536 0.20627 Eigenvalues --- 0.22046 0.23719 0.24456 0.24942 0.25081 Eigenvalues --- 0.25506 0.26187 0.27696 0.28425 0.29629 Eigenvalues --- 0.30007 0.30264 0.30709 0.30888 0.31366 Eigenvalues --- 0.33448 0.34518 0.35589 0.35646 0.46158 Eigenvalues --- 0.56829 0.85388 0.865451000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R18 A59 D16 A58 A55 1 0.30748 -0.27667 0.22194 -0.20115 0.19467 R13 A57 D74 A56 A50 1 -0.19432 -0.17506 -0.15486 -0.15250 0.15145 QST in optimization variable space. Eigenvectors 1 and 2 swapped, overlap= 0.6059 Tangent TS vect // Eig F Eigenval 1 R1 0.00466 -0.01854 0.04677 -0.03428 2 R2 0.00374 -0.02443 0.01873 -0.04773 3 R3 0.00595 -0.02517 0.00565 0.00056 4 R4 0.02609 0.10815 0.00047 0.00128 5 R5 0.00522 -0.01032 0.00193 0.00402 6 R6 0.02367 0.06551 0.00173 0.00795 7 R7 0.00956 -0.01239 -0.00786 0.01013 8 R8 0.02037 -0.00941 -0.00005 0.01371 9 R9 0.01225 0.00073 -0.00496 0.01564 10 R10 0.00385 -0.00782 -0.00788 0.01672 11 R11 0.00733 0.01518 0.00392 0.01851 12 R12 -0.19007 -0.10890 0.00821 0.02180 13 R13 -0.16815 0.30467 -0.00716 0.02354 14 R14 0.01578 -0.02199 0.00103 0.02616 15 R15 0.00665 -0.00477 0.00600 0.02866 16 R16 -0.00064 0.01923 0.00494 0.03080 17 R17 -0.21661 -0.03850 0.00465 0.03479 18 R18 -0.16172 0.17276 -0.00007 0.03617 19 R19 0.01215 0.00018 -0.00535 0.03665 20 R20 -0.21752 0.07831 0.00144 0.03912 21 R21 -0.17435 0.14187 -0.00157 0.04020 22 R22 0.02213 0.00109 -0.00312 0.04310 23 R23 0.01799 -0.00065 0.00318 0.04424 24 R24 -0.02723 0.01784 -0.00268 0.04760 25 R25 0.02217 0.00113 0.00122 0.05639 26 R26 0.01804 -0.00018 0.00188 0.06654 27 R27 -0.07301 -0.05492 0.01086 0.06774 28 R28 -0.04968 0.02316 -0.00111 0.07835 29 R29 -0.06049 -0.00808 0.00196 0.08020 30 A1 -0.03106 -0.00826 -0.00017 0.08609 31 A2 0.02030 -0.01728 0.00071 0.11249 32 A3 0.01199 0.02247 -0.00079 0.11998 33 A4 -0.02952 -0.00627 0.00048 0.12350 34 A5 0.02076 -0.00776 0.00086 0.12516 35 A6 0.00980 0.01321 -0.00099 0.12831 36 A7 -0.02482 0.00324 0.00017 0.13363 37 A8 -0.00953 -0.00117 0.00140 0.15413 38 A9 -0.00183 -0.00253 0.00025 0.17362 39 A10 0.01191 0.00438 0.00169 0.19536 40 A11 0.00729 -0.01581 0.00537 0.20627 41 A12 -0.02152 -0.01449 0.00094 0.22046 42 A13 0.05952 0.01622 0.00231 0.23719 43 A14 0.17281 -0.09896 -0.00035 0.24456 44 A15 0.01388 0.03293 -0.00165 0.24942 45 A16 0.02040 -0.07410 0.00054 0.25081 46 A17 -0.08185 0.05688 0.00079 0.25506 47 A18 -0.14296 0.12584 0.00013 0.26187 48 A19 0.01307 0.00146 0.00021 0.27696 49 A20 -0.02080 -0.00927 0.00437 0.28425 50 A21 0.06869 0.00830 -0.00004 0.29629 51 A22 0.18531 -0.05252 0.00097 0.30007 52 A23 0.00052 0.00950 0.00587 0.30264 53 A24 0.00474 -0.04306 -0.00033 0.30709 54 A25 -0.06508 0.03347 -0.00121 0.30888 55 A26 -0.13361 0.07036 -0.00038 0.31366 56 A27 -0.00475 -0.01954 -0.00135 0.33448 57 A28 0.00914 0.01163 -0.00044 0.34518 58 A29 -0.00397 0.00853 -0.00109 0.35589 59 A30 0.00158 -0.00057 -0.00005 0.35646 60 A31 0.00107 0.00721 -0.00550 0.46158 61 A32 -0.00074 -0.00843 -0.00154 0.56829 62 A33 -0.00544 -0.00367 -0.00095 0.85388 63 A34 0.00292 -0.00463 -0.00046 0.86545 64 A35 0.00054 0.01034 0.000001000.00000 65 A36 0.00815 -0.03054 0.000001000.00000 66 A37 -0.00317 -0.00369 0.000001000.00000 67 A38 0.00183 0.03270 0.000001000.00000 68 A39 -0.00101 -0.00630 0.000001000.00000 69 A40 -0.00187 0.01379 0.000001000.00000 70 A41 -0.00396 -0.00458 0.000001000.00000 71 A42 -0.04519 0.05748 0.000001000.00000 72 A43 -0.05909 -0.08533 0.000001000.00000 73 A44 -0.00097 -0.03688 0.000001000.00000 74 A45 -0.00970 0.17967 0.000001000.00000 75 A46 0.03936 -0.00440 0.000001000.00000 76 A47 -0.06006 -0.12221 0.000001000.00000 77 A48 0.10816 -0.12910 0.000001000.00000 78 A49 -0.01186 -0.17497 0.000001000.00000 79 A50 0.07190 -0.25789 0.000001000.00000 80 A51 -0.02844 0.01861 0.000001000.00000 81 A52 0.00442 -0.00015 0.000001000.00000 82 A53 -0.06958 -0.04595 0.000001000.00000 83 A54 0.01945 -0.01228 0.000001000.00000 84 A55 0.00307 0.09467 0.000001000.00000 85 A56 -0.06517 -0.04610 0.000001000.00000 86 A57 0.11350 -0.05854 0.000001000.00000 87 A58 -0.03424 -0.09428 0.000001000.00000 88 A59 0.05822 -0.14282 0.000001000.00000 89 D1 0.02407 -0.00686 0.000001000.00000 90 D2 0.00169 0.04684 0.000001000.00000 91 D3 -0.07742 0.14034 0.000001000.00000 92 D4 0.07944 -0.11576 0.000001000.00000 93 D5 -0.02872 0.01334 0.000001000.00000 94 D6 -0.05413 0.07967 0.000001000.00000 95 D7 0.10274 -0.17643 0.000001000.00000 96 D8 -0.00542 -0.04733 0.000001000.00000 97 D9 -0.01192 -0.01420 0.000001000.00000 98 D10 0.00378 -0.02615 0.000001000.00000 99 D11 0.07839 -0.11364 0.000001000.00000 100 D12 0.00869 -0.01779 0.000001000.00000 101 D13 -0.10481 0.04074 0.000001000.00000 102 D14 0.06311 -0.10018 0.000001000.00000 103 D15 -0.00659 -0.00433 0.000001000.00000 104 D16 -0.12009 0.05420 0.000001000.00000 105 D17 0.02379 0.07224 0.000001000.00000 106 D18 0.01571 0.05106 0.000001000.00000 107 D19 0.08980 -0.01664 0.000001000.00000 108 D20 0.04500 -0.00796 0.000001000.00000 109 D21 0.01377 0.06019 0.000001000.00000 110 D22 0.00569 0.03901 0.000001000.00000 111 D23 0.07978 -0.02869 0.000001000.00000 112 D24 0.03498 -0.02001 0.000001000.00000 113 D25 -0.00049 0.00230 0.000001000.00000 114 D26 -0.00924 -0.01118 0.000001000.00000 115 D27 0.00946 0.01470 0.000001000.00000 116 D28 0.00072 0.00122 0.000001000.00000 117 D29 -0.02017 -0.04730 0.000001000.00000 118 D30 -0.02211 -0.01737 0.000001000.00000 119 D31 -0.01666 -0.02858 0.000001000.00000 120 D32 -0.02399 -0.03949 0.000001000.00000 121 D33 -0.02592 -0.00956 0.000001000.00000 122 D34 -0.02047 -0.02077 0.000001000.00000 123 D35 -0.00308 -0.00580 0.000001000.00000 124 D36 -0.00501 0.02413 0.000001000.00000 125 D37 0.00044 0.01292 0.000001000.00000 126 D38 0.06557 -0.06268 0.000001000.00000 127 D39 0.06364 -0.03275 0.000001000.00000 128 D40 0.06909 -0.04396 0.000001000.00000 129 D41 0.00102 -0.12421 0.000001000.00000 130 D42 -0.19690 0.16649 0.000001000.00000 131 D43 -0.05135 0.00280 0.000001000.00000 132 D44 0.06511 -0.17763 0.000001000.00000 133 D45 -0.13281 0.11307 0.000001000.00000 134 D46 0.01274 -0.05062 0.000001000.00000 135 D47 0.03583 -0.14025 0.000001000.00000 136 D48 -0.16210 0.15046 0.000001000.00000 137 D49 -0.01655 -0.01324 0.000001000.00000 138 D50 -0.09352 0.13191 0.000001000.00000 139 D51 -0.13729 0.13008 0.000001000.00000 140 D52 -0.01830 -0.04640 0.000001000.00000 141 D53 -0.00955 -0.03344 0.000001000.00000 142 D54 -0.02261 -0.03964 0.000001000.00000 143 D55 -0.01387 -0.02668 0.000001000.00000 144 D56 -0.07192 -0.00066 0.000001000.00000 145 D57 -0.06318 0.01230 0.000001000.00000 146 D58 -0.01415 -0.00388 0.000001000.00000 147 D59 -0.00541 0.00908 0.000001000.00000 148 D60 0.02969 0.01659 0.000001000.00000 149 D61 0.02467 0.01601 0.000001000.00000 150 D62 0.02554 0.02796 0.000001000.00000 151 D63 0.03186 0.01841 0.000001000.00000 152 D64 0.02684 0.01784 0.000001000.00000 153 D65 0.02771 0.02979 0.000001000.00000 154 D66 -0.00660 -0.00630 0.000001000.00000 155 D67 -0.01162 -0.00687 0.000001000.00000 156 D68 -0.01075 0.00508 0.000001000.00000 157 D69 -0.11245 0.02187 0.000001000.00000 158 D70 -0.11747 0.02129 0.000001000.00000 159 D71 -0.11660 0.03324 0.000001000.00000 160 D72 -0.02332 0.08092 0.000001000.00000 161 D73 0.04789 -0.01665 0.000001000.00000 162 D74 0.20897 -0.08911 0.000001000.00000 163 D75 -0.08862 0.09836 0.000001000.00000 164 D76 -0.01741 0.00079 0.000001000.00000 165 D77 0.14367 -0.07167 0.000001000.00000 166 D78 -0.04575 0.08904 0.000001000.00000 167 D79 0.02545 -0.00853 0.000001000.00000 168 D80 0.18654 -0.08099 0.000001000.00000 169 D81 0.09519 -0.07145 0.000001000.00000 170 D82 0.19100 -0.06825 0.000001000.00000 171 D83 -0.00467 0.01735 0.000001000.00000 172 D84 -0.00387 -0.01187 0.000001000.00000 173 D85 -0.01069 -0.01259 0.000001000.00000 174 D86 -0.00804 0.02657 0.000001000.00000 175 D87 -0.00724 -0.00265 0.000001000.00000 176 D88 -0.01406 -0.00337 0.000001000.00000 177 D89 -0.00348 0.02736 0.000001000.00000 178 D90 -0.00268 -0.00187 0.000001000.00000 179 D91 -0.00950 -0.00258 0.000001000.00000 180 D92 0.10820 -0.16024 0.000001000.00000 181 D93 0.17977 -0.18536 0.000001000.00000 182 D94 0.00818 0.03380 0.000001000.00000 183 D95 -0.03850 0.09581 0.000001000.00000 184 D96 0.04848 -0.05675 0.000001000.00000 185 D97 0.00180 0.00526 0.000001000.00000 186 D98 -0.09470 0.13436 0.000001000.00000 187 D99 -0.12379 0.15505 0.000001000.00000 188 D100 0.09975 -0.12564 0.000001000.00000 189 D101 0.12869 -0.13797 0.000001000.00000 190 D102 0.00117 -0.03920 0.000001000.00000 191 D103 0.01271 -0.04664 0.000001000.00000 192 D104 -0.01166 -0.03465 0.000001000.00000 193 D105 -0.00012 -0.04209 0.000001000.00000 194 D106 -0.12408 0.09094 0.000001000.00000 195 D107 -0.19941 0.11304 0.000001000.00000 RFO step: Lambda0=3.267354654D-02 Lambda=-5.51179624D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.368 Iteration 1 RMS(Cart)= 0.01889448 RMS(Int)= 0.00105651 Iteration 2 RMS(Cart)= 0.00063233 RMS(Int)= 0.00069193 Iteration 3 RMS(Cart)= 0.00000125 RMS(Int)= 0.00069193 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00069193 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28376 -0.00125 0.00000 -0.00152 -0.00152 2.28224 R2 2.28702 -0.00204 0.00000 0.00725 0.00725 2.29426 R3 2.63259 -0.00062 0.00000 0.01521 0.01521 2.64780 R4 2.72066 0.00037 0.00000 -0.05406 -0.05398 2.66669 R5 2.63211 -0.00077 0.00000 -0.00365 -0.00373 2.62839 R6 2.72394 0.00375 0.00000 0.01970 0.01965 2.74359 R7 2.82334 -0.00047 0.00000 -0.00625 -0.00633 2.81702 R8 2.47245 -0.00449 0.00000 -0.00201 -0.00178 2.47066 R9 2.02446 -0.00074 0.00000 -0.00085 -0.00085 2.02361 R10 2.04940 -0.00252 0.00000 0.00030 0.00001 2.04941 R11 2.92127 0.00133 0.00000 -0.00143 -0.00142 2.91985 R12 3.25017 0.00511 0.00000 0.07946 0.07740 3.32757 R13 2.58689 0.01100 0.00000 -0.13338 -0.13439 2.45251 R14 2.82677 -0.00063 0.00000 0.00727 0.00755 2.83432 R15 2.04879 -0.00266 0.00000 -0.00278 -0.00265 2.04614 R16 2.91871 0.00160 0.00000 -0.00605 -0.00635 2.91236 R17 3.24217 0.00405 0.00000 -0.00278 -0.00281 3.23936 R18 2.63122 0.01348 0.00000 0.03243 0.03223 2.66345 R19 2.02479 -0.00082 0.00000 -0.00003 -0.00003 2.02475 R20 2.89586 0.00991 0.00000 0.03140 0.03148 2.92735 R21 2.87396 0.00891 0.00000 -0.04188 -0.04125 2.83271 R22 2.04006 -0.00150 0.00000 -0.00183 -0.00183 2.03824 R23 2.05434 -0.00130 0.00000 -0.00029 -0.00029 2.05405 R24 2.97137 0.00166 0.00000 -0.00340 -0.00381 2.96756 R25 2.03992 -0.00137 0.00000 -0.00162 -0.00162 2.03830 R26 2.05413 -0.00136 0.00000 -0.00100 -0.00100 2.05312 R27 2.17690 -0.00026 0.00000 0.02762 0.03116 2.20806 R28 2.79758 0.00180 0.00000 -0.00329 -0.00302 2.79456 R29 2.14702 0.00059 0.00000 -0.00883 -0.00850 2.13852 A1 2.12358 0.00197 0.00000 0.00285 0.00263 2.12622 A2 2.29967 -0.00093 0.00000 0.01058 0.01037 2.31004 A3 1.85841 -0.00112 0.00000 -0.01153 -0.01170 1.84671 A4 2.12098 0.00242 0.00000 0.00424 0.00426 2.12524 A5 2.30230 -0.00109 0.00000 -0.00429 -0.00427 2.29803 A6 1.85764 -0.00147 0.00000 -0.00130 -0.00154 1.85610 A7 1.97261 0.00269 0.00000 0.00210 0.00192 1.97454 A8 2.02277 -0.00013 0.00000 -0.00728 -0.00777 2.01501 A9 2.08883 0.00035 0.00000 0.00436 0.00460 2.09343 A10 2.16986 -0.00020 0.00000 0.00293 0.00319 2.17305 A11 1.91077 -0.00072 0.00000 0.00778 0.00797 1.91875 A12 1.92320 0.00159 0.00000 0.01398 0.01384 1.93705 A13 1.84484 -0.00054 0.00000 -0.01005 -0.00997 1.83487 A14 1.88553 -0.00683 0.00000 0.02593 0.02614 1.91167 A15 1.94395 0.00041 0.00000 -0.01687 -0.01699 1.92696 A16 2.00845 -0.00203 0.00000 0.03366 0.03244 2.04090 A17 1.82853 0.00145 0.00000 -0.02890 -0.02778 1.80075 A18 2.36241 0.00437 0.00000 -0.05227 -0.05310 2.30931 A19 1.90226 -0.00079 0.00000 -0.00675 -0.00655 1.89571 A20 1.92827 0.00182 0.00000 0.00708 0.00714 1.93541 A21 1.84326 -0.00084 0.00000 -0.00091 -0.00117 1.84209 A22 1.87111 -0.00767 0.00000 -0.02428 -0.02435 1.84676 A23 1.96374 0.00036 0.00000 0.00643 0.00615 1.96989 A24 1.99202 -0.00221 0.00000 -0.00433 -0.00441 1.98760 A25 1.82992 0.00176 0.00000 -0.00131 -0.00100 1.82891 A26 2.36526 0.00518 0.00000 0.01195 0.01188 2.37714 A27 2.02906 0.00050 0.00000 0.01496 0.01479 2.04385 A28 2.16812 -0.00062 0.00000 -0.00926 -0.00917 2.15895 A29 2.08471 0.00013 0.00000 -0.00568 -0.00559 2.07912 A30 1.90410 0.00024 0.00000 -0.00191 -0.00175 1.90235 A31 1.89318 0.00114 0.00000 0.01070 0.01073 1.90391 A32 1.91572 -0.00185 0.00000 -0.00867 -0.00903 1.90669 A33 1.90023 -0.00029 0.00000 0.00014 0.00007 1.90030 A34 1.93568 0.00014 0.00000 0.00047 0.00036 1.93604 A35 1.91433 0.00065 0.00000 -0.00041 -0.00008 1.91425 A36 1.91931 -0.00058 0.00000 0.01755 0.01752 1.93683 A37 1.90945 -0.00005 0.00000 0.00192 0.00175 1.91120 A38 1.88147 0.00042 0.00000 -0.02010 -0.02001 1.86145 A39 1.93756 -0.00005 0.00000 0.00041 0.00018 1.93774 A40 1.91412 0.00030 0.00000 -0.00266 -0.00240 1.91172 A41 1.90097 -0.00001 0.00000 0.00214 0.00211 1.90308 A42 2.49063 0.00191 0.00000 -0.03319 -0.03303 2.45761 A43 1.59010 0.00038 0.00000 0.04510 0.04576 1.63586 A44 1.86777 0.00081 0.00000 0.03390 0.03371 1.90148 A45 0.91664 0.00333 0.00000 -0.08968 -0.08814 0.82851 A46 1.91279 -0.00198 0.00000 -0.00518 -0.00544 1.90734 A47 3.45786 0.00120 0.00000 0.07900 0.07948 3.53734 A48 2.73883 -0.00623 0.00000 0.05021 0.04694 2.78577 A49 1.49371 -0.00169 0.00000 0.09374 0.09393 1.58764 A50 2.20469 -0.00712 0.00000 0.11875 0.11875 2.32344 A51 2.50621 0.00221 0.00000 0.02035 0.02025 2.52646 A52 1.86702 -0.00091 0.00000 -0.02469 -0.02446 1.84256 A53 1.59589 0.00006 0.00000 0.00912 0.00922 1.60511 A54 1.90661 -0.00091 0.00000 0.00374 0.00359 1.91019 A55 0.94116 0.00485 0.00000 0.01652 0.01649 0.95765 A56 3.46291 -0.00085 0.00000 -0.01557 -0.01524 3.44767 A57 2.74673 -0.00773 0.00000 -0.04099 -0.04132 2.70540 A58 1.48028 -0.00370 0.00000 -0.01266 -0.01270 1.46757 A59 2.18294 -0.00963 0.00000 -0.02810 -0.02805 2.15489 D1 3.06961 -0.00008 0.00000 0.01162 0.01134 3.08095 D2 -0.01929 0.00127 0.00000 -0.02153 -0.02160 -0.04089 D3 -0.09572 0.00638 0.00000 -0.04102 -0.03923 -0.13495 D4 -0.30084 -0.00558 0.00000 0.04294 0.04028 -0.26056 D5 -3.03967 0.00065 0.00000 -0.00727 -0.00665 -3.04633 D6 2.98574 0.00497 0.00000 -0.00364 -0.00181 2.98393 D7 2.78062 -0.00700 0.00000 0.08032 0.07770 2.85832 D8 0.04179 -0.00077 0.00000 0.03011 0.03077 0.07255 D9 -3.08956 0.00093 0.00000 0.02341 0.02342 -3.06614 D10 -0.01212 -0.00121 0.00000 0.00407 0.00395 -0.00817 D11 0.06976 -0.00753 0.00000 0.00267 0.00256 0.07232 D12 3.10571 -0.00166 0.00000 -0.00776 -0.00787 3.09784 D13 0.35898 0.00607 0.00000 0.03323 0.03346 0.39244 D14 -2.99832 -0.00525 0.00000 0.02437 0.02426 -2.97406 D15 0.03762 0.00062 0.00000 0.01394 0.01384 0.05146 D16 -2.70910 0.00835 0.00000 0.05493 0.05516 -2.65394 D17 3.08916 0.00099 0.00000 -0.03273 -0.03265 3.05651 D18 0.94545 -0.00009 0.00000 -0.02598 -0.02587 0.91958 D19 -1.02109 -0.00222 0.00000 0.00632 0.00525 -1.01584 D20 -1.78574 0.00006 0.00000 0.01064 0.01228 -1.77346 D21 0.00780 0.00063 0.00000 -0.03305 -0.03308 -0.02527 D22 -2.13591 -0.00045 0.00000 -0.02630 -0.02630 -2.16220 D23 2.18074 -0.00259 0.00000 0.00600 0.00482 2.18556 D24 1.41609 -0.00031 0.00000 0.01033 0.01185 1.42794 D25 0.00418 -0.00021 0.00000 -0.00104 -0.00095 0.00323 D26 -3.08221 -0.00046 0.00000 -0.00139 -0.00143 -3.08365 D27 3.08240 0.00019 0.00000 -0.00067 -0.00046 3.08194 D28 -0.00399 -0.00006 0.00000 -0.00102 -0.00095 -0.00494 D29 -0.89943 0.00078 0.00000 0.02716 0.02700 -0.87243 D30 -3.03176 0.00126 0.00000 0.01409 0.01409 -3.01767 D31 1.18669 0.00106 0.00000 0.02198 0.02195 1.20864 D32 -3.02357 0.00033 0.00000 0.01906 0.01898 -3.00459 D33 1.12729 0.00080 0.00000 0.00599 0.00607 1.13336 D34 -0.93745 0.00060 0.00000 0.01388 0.01393 -0.92352 D35 1.07758 0.00161 0.00000 0.00693 0.00723 1.08481 D36 -1.05474 0.00209 0.00000 -0.00614 -0.00568 -1.06043 D37 -3.11948 0.00189 0.00000 0.00175 0.00218 -3.11730 D38 1.67184 -0.00369 0.00000 0.01253 0.01171 1.68355 D39 -0.46048 -0.00322 0.00000 -0.00054 -0.00121 -0.46169 D40 -2.52522 -0.00342 0.00000 0.00735 0.00665 -2.51857 D41 -1.99930 -0.00477 0.00000 0.03971 0.03925 -1.96005 D42 -1.73978 0.00982 0.00000 -0.04941 -0.04981 -1.78959 D43 0.94164 0.00125 0.00000 0.00792 0.00921 0.95085 D44 0.11131 -0.00730 0.00000 0.06281 0.06226 0.17357 D45 0.37084 0.00729 0.00000 -0.02631 -0.02681 0.34403 D46 3.05226 -0.00128 0.00000 0.03102 0.03221 3.08447 D47 2.25204 -0.00698 0.00000 0.04120 0.03991 2.29194 D48 2.51157 0.00762 0.00000 -0.04793 -0.04916 2.46241 D49 -1.09020 -0.00096 0.00000 0.00941 0.00986 -1.08034 D50 1.63416 0.00625 0.00000 -0.04473 -0.04595 1.58821 D51 -0.94541 0.00887 0.00000 -0.02829 -0.02853 -0.97394 D52 -3.11274 -0.00130 0.00000 0.00212 0.00206 -3.11068 D53 -0.02355 -0.00109 0.00000 0.00229 0.00236 -0.02119 D54 -0.94655 -0.00017 0.00000 0.01033 0.01009 -0.93646 D55 2.14263 0.00005 0.00000 0.01050 0.01040 2.15303 D56 1.02310 0.00228 0.00000 0.01159 0.01161 1.03471 D57 -2.17090 0.00249 0.00000 0.01176 0.01191 -2.15899 D58 1.77480 0.00034 0.00000 0.00550 0.00528 1.78007 D59 -1.41921 0.00055 0.00000 0.00567 0.00558 -1.41363 D60 2.99713 -0.00127 0.00000 -0.01165 -0.01174 2.98539 D61 -1.21848 -0.00082 0.00000 -0.00643 -0.00646 -1.22495 D62 0.87285 -0.00044 0.00000 -0.00557 -0.00546 0.86739 D63 -1.15563 -0.00072 0.00000 -0.01074 -0.01064 -1.16628 D64 0.91194 -0.00027 0.00000 -0.00551 -0.00536 0.90658 D65 3.00328 0.00012 0.00000 -0.00465 -0.00436 2.99891 D66 1.01896 -0.00203 0.00000 -0.01310 -0.01308 1.00588 D67 3.08653 -0.00159 0.00000 -0.00787 -0.00780 3.07873 D68 -1.10532 -0.00120 0.00000 -0.00701 -0.00679 -1.11211 D69 0.44536 0.00309 0.00000 0.00875 0.00891 0.45427 D70 2.51294 0.00354 0.00000 0.01398 0.01418 2.52712 D71 -1.67891 0.00392 0.00000 0.01484 0.01519 -1.66373 D72 2.07911 0.00504 0.00000 -0.00224 -0.00214 2.07697 D73 -0.95546 -0.00091 0.00000 0.00927 0.00942 -0.94604 D74 1.71859 -0.01086 0.00000 -0.03634 -0.03633 1.68225 D75 -0.01004 0.00786 0.00000 0.00923 0.00925 -0.00079 D76 -3.04460 0.00190 0.00000 0.02074 0.02080 -3.02380 D77 -0.37056 -0.00804 0.00000 -0.02487 -0.02495 -0.39550 D78 -2.16660 0.00751 0.00000 0.00475 0.00495 -2.16166 D79 1.08202 0.00155 0.00000 0.01626 0.01651 1.09852 D80 -2.52712 -0.00839 0.00000 -0.02935 -0.02925 -2.55637 D81 -1.64506 -0.00704 0.00000 -0.02492 -0.02479 -1.66985 D82 0.91959 -0.00929 0.00000 -0.03815 -0.03817 0.88142 D83 0.01642 -0.00031 0.00000 -0.02023 -0.02010 -0.00368 D84 2.13198 -0.00080 0.00000 -0.00581 -0.00582 2.12617 D85 -2.04968 -0.00065 0.00000 -0.00461 -0.00464 -2.05432 D86 -2.08885 0.00051 0.00000 -0.01245 -0.01226 -2.10112 D87 0.02671 0.00002 0.00000 0.00197 0.00202 0.02873 D88 2.12823 0.00017 0.00000 0.00316 0.00319 2.13142 D89 2.09480 0.00035 0.00000 -0.01266 -0.01252 2.08228 D90 -2.07282 -0.00014 0.00000 0.00177 0.00176 -2.07106 D91 0.02870 0.00002 0.00000 0.00296 0.00293 0.03164 D92 2.98543 -0.00826 0.00000 0.04585 0.04854 3.03396 D93 2.69068 -0.01134 0.00000 0.04021 0.04063 2.73131 D94 -0.04943 0.00007 0.00000 -0.02787 -0.02854 -0.07797 D95 3.02583 0.00396 0.00000 -0.03265 -0.03314 2.99269 D96 -3.06439 -0.00399 0.00000 -0.00110 -0.00181 -3.06620 D97 0.01087 -0.00009 0.00000 -0.00589 -0.00641 0.00446 D98 -3.06314 0.00760 0.00000 -0.02182 -0.02285 -3.08598 D99 -2.99101 0.00891 0.00000 -0.02340 -0.02432 -3.01532 D100 3.02320 -0.00722 0.00000 0.01943 0.02037 3.04357 D101 2.94741 -0.00843 0.00000 0.01560 0.01546 2.96286 D102 0.01141 0.00060 0.00000 0.04459 0.04561 0.05702 D103 -0.07572 0.00000 0.00000 0.04907 0.04973 -0.02599 D104 0.09545 0.00158 0.00000 0.04941 0.04984 0.14529 D105 0.00832 0.00097 0.00000 0.05389 0.05397 0.06229 D106 -2.93061 0.00839 0.00000 0.01351 0.01292 -2.91769 D107 -2.64088 0.01143 0.00000 0.02365 0.02284 -2.61805 Item Value Threshold Converged? Maximum Force 0.013480 0.000450 NO RMS Force 0.004096 0.000300 NO Maximum Displacement 0.127414 0.001800 NO RMS Displacement 0.019034 0.001200 NO Predicted change in Energy= 1.269377D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.080063 0.870635 -0.781669 2 8 0 0.261098 5.391126 -0.923829 3 6 0 0.701873 4.277260 -0.726361 4 6 0 0.603283 1.950689 -0.646441 5 8 0 -0.101856 3.134681 -0.834851 6 6 0 4.399934 3.720784 -1.339595 7 6 0 3.649760 4.380779 -0.233325 8 6 0 3.587962 1.750117 -0.242824 9 6 0 4.367914 2.413758 -1.338644 10 1 0 4.961479 4.313346 -2.032598 11 1 0 4.902136 1.805511 -2.040538 12 1 0 3.678983 0.677008 -0.354831 13 1 0 3.805735 5.453405 -0.269198 14 6 0 4.049700 2.249188 1.140248 15 1 0 3.371328 1.877668 1.892006 16 1 0 5.045291 1.863098 1.343234 17 6 0 4.081295 3.819236 1.139933 18 1 0 3.440729 4.219330 1.910014 19 1 0 5.097930 4.162154 1.311015 20 6 0 1.992111 3.809872 -0.397460 21 1 0 2.512234 4.817192 -0.680419 22 6 0 1.983332 2.331099 -0.404338 23 1 0 2.367554 1.353701 -0.825900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.526347 0.000000 3 C 3.463351 1.214073 0.000000 4 C 1.207710 3.468521 2.330030 0.000000 5 O 2.271965 2.287181 1.401156 1.390883 0.000000 6 C 5.205374 4.482507 3.789641 4.245969 4.567756 7 C 5.036321 3.602864 2.990625 3.918804 3.998652 8 C 3.656391 4.978829 3.866494 3.018517 3.985256 9 C 4.590982 5.089472 4.157810 3.855648 4.555478 10 H 6.102893 4.948188 4.455536 5.147567 5.334905 11 H 5.070615 5.970168 5.047654 4.521583 5.316043 12 H 3.629313 5.850522 4.686474 3.341741 4.534900 13 H 5.928325 3.605118 3.350564 4.760990 4.578833 14 C 4.620843 5.337199 4.336502 3.893475 4.681936 15 H 4.358334 5.472371 4.442958 3.756477 4.591169 16 H 5.491238 6.362002 5.383000 4.868051 5.731850 17 C 5.328852 4.617776 3.887587 4.333494 4.676231 18 H 5.454630 4.417446 3.801994 4.442217 4.610927 19 H 6.355502 5.468075 4.846593 5.378109 5.718235 20 C 3.527416 2.402880 1.411149 2.333966 2.243188 21 H 4.636920 2.335864 1.889721 3.444138 3.112581 22 C 2.428532 3.549609 2.352313 1.451847 2.275762 23 H 2.338360 4.554948 3.366244 1.871164 3.044660 6 7 8 9 10 6 C 0.000000 7 C 1.490701 0.000000 8 C 2.397026 2.631406 0.000000 9 C 1.307418 2.367836 1.499856 0.000000 10 H 1.070848 2.227675 3.414672 2.107682 0.000000 11 H 2.100428 3.386218 2.227532 1.071454 2.508550 12 H 3.279345 3.705879 1.082771 2.111591 4.205075 13 H 2.121509 1.084500 3.709780 3.270965 2.396885 14 C 2.904803 2.567165 1.541156 2.504646 3.893462 15 H 3.859838 3.295470 2.149581 3.423110 4.885041 16 H 3.326418 3.282037 2.156885 2.820379 4.172168 17 C 2.501856 1.545118 2.537055 2.863715 3.329237 18 H 3.424702 2.159552 3.279238 3.830606 4.226785 19 H 2.776281 2.128374 3.242274 3.257377 3.349810 20 C 2.587115 1.760873 2.610219 2.911941 3.426997 21 H 2.280359 1.297812 3.279578 3.106977 2.842719 22 C 2.940390 2.647153 1.714195 2.562419 3.930635 23 H 3.161887 3.340419 1.409439 2.321221 4.116317 11 12 13 14 15 11 H 0.000000 12 H 2.368804 0.000000 13 H 4.200818 4.778846 0.000000 14 C 3.322785 2.201010 3.508997 0.000000 15 H 4.220603 2.566031 4.200643 1.078590 0.000000 16 H 3.387289 2.481337 4.126347 1.086955 1.761680 17 C 3.852826 3.502824 2.175337 1.570366 2.199853 18 H 4.854802 4.211215 2.530837 2.201100 2.342759 19 H 4.101830 4.115179 2.415402 2.188010 2.921914 20 C 3.896847 3.558398 2.450894 3.005653 3.298076 21 H 4.078208 4.313750 1.499005 3.503324 3.999527 22 C 3.387154 2.369326 3.617763 2.581149 2.721274 23 H 2.846679 1.549085 4.380166 2.738110 2.944336 16 17 18 19 20 16 H 0.000000 17 C 2.190228 0.000000 18 H 2.906491 1.078622 0.000000 19 H 2.299884 1.086466 1.763061 0.000000 20 C 4.017693 2.593907 2.755101 3.562176 0.000000 21 H 4.386140 2.602220 2.816006 3.328769 1.168455 22 C 3.556491 3.000129 3.323499 3.999489 1.478815 23 H 3.483519 3.588909 4.104723 4.461923 2.521368 21 22 23 21 H 0.000000 22 C 2.556681 0.000000 23 H 3.469563 1.131658 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.252105 2.227575 0.024450 2 8 0 -2.127988 -2.297066 0.018828 3 6 0 -1.650989 -1.182490 -0.045693 4 6 0 -1.718881 1.146546 -0.050464 5 8 0 -2.453942 -0.034232 -0.048467 6 6 0 1.862697 -0.699027 1.289091 7 6 0 1.336005 -1.306532 0.033814 8 6 0 1.288737 1.322468 0.135894 9 6 0 1.839014 0.607405 1.333996 10 1 0 2.276714 -1.324879 2.053038 11 1 0 2.231446 1.181419 2.149176 12 1 0 1.362663 2.389248 0.305919 13 1 0 1.475941 -2.381731 0.056319 14 6 0 2.005492 0.870095 -1.151267 15 1 0 1.486887 1.278870 -2.004091 16 1 0 3.023754 1.250297 -1.143427 17 6 0 2.027361 -0.699117 -1.207340 18 1 0 1.544925 -1.061141 -2.101555 19 1 0 3.055909 -1.048825 -1.193171 20 6 0 -0.318872 -0.720209 -0.101402 21 1 0 0.131133 -1.744381 0.236021 22 6 0 -0.320267 0.757224 -0.037518 23 1 0 -0.018857 1.712722 0.488623 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2698427 0.7504474 0.5742708 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 808.9087679479 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.14D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\final project\Dielsalder_react_prod_ENDO_Qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999964 -0.006176 0.000008 -0.005849 Ang= -0.97 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.288627381 A.U. after 15 cycles NFock= 15 Conv=0.75D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.002239597 0.001308787 -0.001618418 2 8 0.001587258 -0.001795480 -0.000119929 3 6 -0.010723689 0.008519060 0.021141595 4 6 -0.013588393 -0.005097092 0.037239440 5 8 0.004006163 -0.001416295 -0.002151866 6 6 0.000538370 0.000089968 -0.002492888 7 6 0.013984540 0.016203920 0.028531075 8 6 0.011649630 -0.006517276 0.054052913 9 6 -0.001088199 -0.003828899 -0.003628114 10 1 -0.001694420 -0.000460193 -0.000827745 11 1 -0.001475947 0.000371895 -0.000587654 12 1 0.002413089 -0.002547449 0.010159817 13 1 0.004147802 0.002993081 0.006428452 14 6 0.005156370 0.004132020 -0.001114120 15 1 0.000265414 0.000737436 -0.000831344 16 1 -0.000764341 0.000931275 0.000218183 17 6 -0.002164720 -0.004215588 -0.000059327 18 1 -0.000078112 -0.000445643 -0.000903471 19 1 -0.001495502 0.000119782 0.000207771 20 6 -0.006304142 -0.002736632 -0.023467691 21 1 -0.002927099 -0.017178970 -0.034937670 22 6 0.013984647 -0.015390330 -0.012265484 23 1 -0.017668316 0.026222623 -0.072973523 ------------------------------------------------------------------- Cartesian Forces: Max 0.072973523 RMS 0.015213621 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015408522 RMS 0.003800387 Search for a saddle point. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04227 -0.04031 0.00068 0.00128 0.00399 Eigenvalues --- 0.00784 0.00992 0.01370 0.01556 0.01626 Eigenvalues --- 0.01838 0.02151 0.02357 0.02614 0.02836 Eigenvalues --- 0.03074 0.03486 0.03614 0.03714 0.03896 Eigenvalues --- 0.04022 0.04305 0.04419 0.04756 0.05571 Eigenvalues --- 0.06637 0.06755 0.07831 0.08016 0.08593 Eigenvalues --- 0.11159 0.11995 0.12339 0.12508 0.12795 Eigenvalues --- 0.13311 0.15360 0.17309 0.19463 0.20564 Eigenvalues --- 0.22039 0.23674 0.24375 0.24883 0.25019 Eigenvalues --- 0.25443 0.26166 0.27665 0.28399 0.29629 Eigenvalues --- 0.30005 0.30243 0.30709 0.30862 0.31353 Eigenvalues --- 0.33420 0.34508 0.35589 0.35646 0.46115 Eigenvalues --- 0.56804 0.85384 0.865431000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R13 R18 A59 A50 D16 1 0.25468 -0.25156 0.21863 -0.21376 -0.20348 D7 A58 A55 D105 A45 1 -0.19106 0.15951 -0.15881 -0.15714 0.15358 QST in optimization variable space. Eigenvectors 1 and 2 swapped, overlap= 0.5600 Tangent TS vect // Eig F Eigenval 1 R1 0.00515 -0.02375 0.04240 -0.04031 2 R2 0.00155 -0.01819 -0.01897 -0.04227 3 R3 0.00167 -0.01715 0.00578 0.00068 4 R4 0.04235 0.05937 0.00009 0.00128 5 R5 0.00674 -0.01965 0.00251 0.00399 6 R6 0.01776 0.11238 0.00336 0.00784 7 R7 0.01147 -0.02296 -0.00920 0.00992 8 R8 0.02174 -0.01473 -0.00049 0.01370 9 R9 0.01257 0.00060 -0.00751 0.01556 10 R10 0.00461 -0.00407 -0.00775 0.01626 11 R11 0.00745 0.02061 0.00353 0.01838 12 R12 -0.21859 -0.09357 -0.00791 0.02151 13 R13 -0.12740 0.22556 -0.00601 0.02357 14 R14 0.01423 -0.01687 0.00073 0.02614 15 R15 0.00597 -0.00572 0.00567 0.02836 16 R16 0.00161 0.01973 0.00401 0.03074 17 R17 -0.21459 -0.09365 0.00295 0.03486 18 R18 -0.17057 0.25034 0.00098 0.03614 19 R19 0.01222 0.00081 -0.00412 0.03714 20 R20 -0.22683 0.10289 -0.00138 0.03896 21 R21 -0.16139 0.08408 -0.00141 0.04022 22 R22 0.02281 0.00104 -0.00276 0.04305 23 R23 0.01818 0.00025 0.00291 0.04419 24 R24 -0.02622 0.02038 -0.00240 0.04756 25 R25 0.02279 0.00051 0.00101 0.05571 26 R26 0.01845 0.00069 0.00336 0.06637 27 R27 -0.08031 -0.04819 0.00874 0.06755 28 R28 -0.04986 0.02610 -0.00112 0.07831 29 R29 -0.06037 -0.01100 0.00161 0.08016 30 A1 -0.03199 -0.01171 0.00004 0.08593 31 A2 0.01740 -0.01294 0.00016 0.11159 32 A3 0.01487 0.02394 -0.00062 0.11995 33 A4 -0.03093 -0.00425 0.00040 0.12339 34 A5 0.02239 -0.01671 0.00044 0.12508 35 A6 0.01032 0.01749 -0.00045 0.12795 36 A7 -0.02518 0.00083 0.00010 0.13311 37 A8 -0.00732 -0.01164 -0.00003 0.15360 38 A9 -0.00320 0.00069 0.00120 0.17309 39 A10 0.01106 0.01141 0.00226 0.19463 40 A11 0.00454 -0.01858 0.00369 0.20564 41 A12 -0.02517 -0.01489 0.00100 0.22039 42 A13 0.06193 0.01864 0.00319 0.23674 43 A14 0.16607 -0.08145 0.00015 0.24375 44 A15 0.01876 0.02514 -0.00233 0.24883 45 A16 0.00842 -0.05648 -0.00144 0.25019 46 A17 -0.07289 0.04855 0.00059 0.25443 47 A18 -0.12719 0.11678 0.00297 0.26166 48 A19 0.01467 -0.00465 -0.00291 0.27665 49 A20 -0.02377 -0.01781 0.00275 0.28399 50 A21 0.06890 0.01699 0.00044 0.29629 51 A22 0.19154 -0.07057 0.00067 0.30005 52 A23 -0.00010 0.01869 0.00505 0.30243 53 A24 0.00732 -0.06277 -0.00005 0.30709 54 A25 -0.06528 0.04978 -0.00007 0.30862 55 A26 -0.13477 0.10550 0.00078 0.31353 56 A27 -0.00872 -0.01002 0.00064 0.33420 57 A28 0.01172 0.00549 0.00007 0.34508 58 A29 -0.00257 0.00515 -0.00061 0.35589 59 A30 0.00165 -0.00168 -0.00002 0.35646 60 A31 -0.00224 0.02214 -0.00264 0.46115 61 A32 0.00294 -0.02094 -0.00072 0.56804 62 A33 -0.00532 -0.00546 -0.00028 0.85384 63 A34 0.00312 -0.00353 -0.00105 0.86543 64 A35 -0.00024 0.01001 0.000001000.00000 65 A36 0.00275 -0.02341 0.000001000.00000 66 A37 -0.00348 -0.00092 0.000001000.00000 67 A38 0.00774 0.02109 0.000001000.00000 68 A39 -0.00142 -0.00524 0.000001000.00000 69 A40 -0.00071 0.01329 0.000001000.00000 70 A41 -0.00468 -0.00351 0.000001000.00000 71 A42 -0.04067 0.03292 0.000001000.00000 72 A43 -0.06934 -0.07968 0.000001000.00000 73 A44 -0.00983 -0.00676 0.000001000.00000 74 A45 0.01576 0.13351 0.000001000.00000 75 A46 0.04439 -0.00808 0.000001000.00000 76 A47 -0.07917 -0.08644 0.000001000.00000 77 A48 0.08813 -0.08418 0.000001000.00000 78 A49 -0.04239 -0.14120 0.000001000.00000 79 A50 0.03744 -0.20184 0.000001000.00000 80 A51 -0.03128 0.04891 0.000001000.00000 81 A52 0.01105 -0.03320 0.000001000.00000 82 A53 -0.07295 -0.06095 0.000001000.00000 83 A54 0.01545 -0.00847 0.000001000.00000 84 A55 -0.00118 0.15143 0.000001000.00000 85 A56 -0.06190 -0.09415 0.000001000.00000 86 A57 0.12855 -0.10869 0.000001000.00000 87 A58 -0.02928 -0.15788 0.000001000.00000 88 A59 0.06694 -0.22247 0.000001000.00000 89 D1 0.02014 0.00833 0.000001000.00000 90 D2 0.00743 0.04088 0.000001000.00000 91 D3 -0.06035 0.12193 0.000001000.00000 92 D4 0.06180 -0.08191 0.000001000.00000 93 D5 -0.02633 0.00227 0.000001000.00000 94 D6 -0.04655 0.08460 0.000001000.00000 95 D7 0.07560 -0.11924 0.000001000.00000 96 D8 -0.01253 -0.03506 0.000001000.00000 97 D9 -0.01891 0.01013 0.000001000.00000 98 D10 0.00208 -0.02861 0.000001000.00000 99 D11 0.07873 -0.14076 0.000001000.00000 100 D12 0.01155 -0.03835 0.000001000.00000 101 D13 -0.11700 0.07034 0.000001000.00000 102 D14 0.05855 -0.09779 0.000001000.00000 103 D15 -0.00863 0.00462 0.000001000.00000 104 D16 -0.13718 0.11330 0.000001000.00000 105 D17 0.03400 0.06231 0.000001000.00000 106 D18 0.02411 0.05326 0.000001000.00000 107 D19 0.08754 -0.00597 0.000001000.00000 108 D20 0.04195 -0.01692 0.000001000.00000 109 D21 0.02402 0.05393 0.000001000.00000 110 D22 0.01413 0.04487 0.000001000.00000 111 D23 0.07756 -0.01436 0.000001000.00000 112 D24 0.03197 -0.02531 0.000001000.00000 113 D25 0.00010 0.00357 0.000001000.00000 114 D26 -0.00901 -0.00977 0.000001000.00000 115 D27 0.01000 0.01192 0.000001000.00000 116 D28 0.00089 -0.00142 0.000001000.00000 117 D29 -0.02921 -0.04820 0.000001000.00000 118 D30 -0.02687 -0.02526 0.000001000.00000 119 D31 -0.02383 -0.03240 0.000001000.00000 120 D32 -0.03072 -0.03175 0.000001000.00000 121 D33 -0.02839 -0.00882 0.000001000.00000 122 D34 -0.02534 -0.01596 0.000001000.00000 123 D35 -0.00562 -0.00818 0.000001000.00000 124 D36 -0.00329 0.01475 0.000001000.00000 125 D37 -0.00024 0.00761 0.000001000.00000 126 D38 0.06207 -0.04116 0.000001000.00000 127 D39 0.06440 -0.01822 0.000001000.00000 128 D40 0.06745 -0.02537 0.000001000.00000 129 D41 -0.01499 -0.11469 0.000001000.00000 130 D42 -0.18322 0.14299 0.000001000.00000 131 D43 -0.05353 0.00534 0.000001000.00000 132 D44 0.04403 -0.16048 0.000001000.00000 133 D45 -0.12420 0.09721 0.000001000.00000 134 D46 0.00549 -0.04045 0.000001000.00000 135 D47 0.01889 -0.12584 0.000001000.00000 136 D48 -0.14933 0.13184 0.000001000.00000 137 D49 -0.01964 -0.00581 0.000001000.00000 138 D50 -0.08173 0.12272 0.000001000.00000 139 D51 -0.12693 0.10061 0.000001000.00000 140 D52 -0.01982 -0.06524 0.000001000.00000 141 D53 -0.01067 -0.05250 0.000001000.00000 142 D54 -0.02572 -0.05683 0.000001000.00000 143 D55 -0.01656 -0.04409 0.000001000.00000 144 D56 -0.07622 0.00202 0.000001000.00000 145 D57 -0.06706 0.01476 0.000001000.00000 146 D58 -0.01662 0.00345 0.000001000.00000 147 D59 -0.00746 0.01619 0.000001000.00000 148 D60 0.03355 0.02464 0.000001000.00000 149 D61 0.02678 0.02997 0.000001000.00000 150 D62 0.02690 0.04291 0.000001000.00000 151 D63 0.03502 0.01883 0.000001000.00000 152 D64 0.02825 0.02416 0.000001000.00000 153 D65 0.02837 0.03710 0.000001000.00000 154 D66 -0.00115 -0.01343 0.000001000.00000 155 D67 -0.00792 -0.00810 0.000001000.00000 156 D68 -0.00779 0.00483 0.000001000.00000 157 D69 -0.11679 0.02243 0.000001000.00000 158 D70 -0.12357 0.02775 0.000001000.00000 159 D71 -0.12344 0.04069 0.000001000.00000 160 D72 -0.02430 0.09562 0.000001000.00000 161 D73 0.04464 -0.00828 0.000001000.00000 162 D74 0.22026 -0.12612 0.000001000.00000 163 D75 -0.09202 0.12553 0.000001000.00000 164 D76 -0.02308 0.02162 0.000001000.00000 165 D77 0.15254 -0.09622 0.000001000.00000 166 D78 -0.05006 0.10531 0.000001000.00000 167 D79 0.01887 0.00141 0.000001000.00000 168 D80 0.19449 -0.11643 0.000001000.00000 169 D81 0.10492 -0.10659 0.000001000.00000 170 D82 0.20648 -0.09563 0.000001000.00000 171 D83 0.00129 0.00171 0.000001000.00000 172 D84 -0.00222 -0.01932 0.000001000.00000 173 D85 -0.00943 -0.01833 0.000001000.00000 174 D86 -0.00460 0.01953 0.000001000.00000 175 D87 -0.00811 -0.00150 0.000001000.00000 176 D88 -0.01532 -0.00052 0.000001000.00000 177 D89 0.00020 0.02205 0.000001000.00000 178 D90 -0.00331 0.00102 0.000001000.00000 179 D91 -0.01052 0.00201 0.000001000.00000 180 D92 0.10069 -0.15682 0.000001000.00000 181 D93 0.18082 -0.18158 0.000001000.00000 182 D94 0.01462 0.02193 0.000001000.00000 183 D95 -0.02985 0.08947 0.000001000.00000 184 D96 0.04717 -0.06367 0.000001000.00000 185 D97 0.00270 0.00387 0.000001000.00000 186 D98 -0.08652 0.14128 0.000001000.00000 187 D99 -0.11668 0.16221 0.000001000.00000 188 D100 0.09565 -0.13311 0.000001000.00000 189 D101 0.12318 -0.14348 0.000001000.00000 190 D102 -0.01035 -0.00990 0.000001000.00000 191 D103 -0.00026 -0.01474 0.000001000.00000 192 D104 -0.02844 0.00927 0.000001000.00000 193 D105 -0.01835 0.00443 0.000001000.00000 194 D106 -0.12418 0.10498 0.000001000.00000 195 D107 -0.19954 0.12760 0.000001000.00000 RFO step: Lambda0=2.679598173D-02 Lambda=-5.06841532D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.402 Iteration 1 RMS(Cart)= 0.02099099 RMS(Int)= 0.00141497 Iteration 2 RMS(Cart)= 0.00085023 RMS(Int)= 0.00087268 Iteration 3 RMS(Cart)= 0.00000261 RMS(Int)= 0.00087268 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00087268 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28224 -0.00196 0.00000 0.00073 0.00073 2.28297 R2 2.29426 -0.00220 0.00000 0.00499 0.00499 2.29925 R3 2.64780 0.00014 0.00000 0.01561 0.01564 2.66344 R4 2.66669 0.00343 0.00000 -0.03048 -0.03041 2.63628 R5 2.62839 -0.00074 0.00000 0.00074 0.00072 2.62911 R6 2.74359 0.00413 0.00000 -0.00183 -0.00188 2.74171 R7 2.81702 0.00038 0.00000 0.00096 0.00091 2.81792 R8 2.47066 -0.00219 0.00000 0.00377 0.00422 2.47488 R9 2.02361 -0.00061 0.00000 -0.00095 -0.00095 2.02266 R10 2.04941 -0.00154 0.00000 -0.00025 -0.00021 2.04920 R11 2.91985 0.00115 0.00000 -0.00444 -0.00443 2.91542 R12 3.32757 0.00755 0.00000 0.09588 0.09313 3.42070 R13 2.45251 0.00631 0.00000 -0.12722 -0.12801 2.32450 R14 2.83432 -0.00007 0.00000 0.00743 0.00788 2.84219 R15 2.04614 -0.00202 0.00000 -0.00165 -0.00165 2.04450 R16 2.91236 0.00144 0.00000 -0.00826 -0.00867 2.90370 R17 3.23936 0.00163 0.00000 0.02039 0.02052 3.25988 R18 2.66345 0.01541 0.00000 0.00519 0.00528 2.66874 R19 2.02475 -0.00056 0.00000 -0.00019 -0.00019 2.02456 R20 2.92735 0.01057 0.00000 0.02664 0.02679 2.95413 R21 2.83271 0.00685 0.00000 -0.02091 -0.02041 2.81230 R22 2.03824 -0.00100 0.00000 -0.00150 -0.00150 2.03674 R23 2.05405 -0.00099 0.00000 -0.00061 -0.00061 2.05343 R24 2.96756 0.00137 0.00000 -0.00634 -0.00691 2.96065 R25 2.03830 -0.00076 0.00000 -0.00065 -0.00065 2.03765 R26 2.05312 -0.00133 0.00000 -0.00200 -0.00200 2.05112 R27 2.20806 0.00230 0.00000 0.03658 0.04038 2.24844 R28 2.79456 0.00026 0.00000 -0.01031 -0.01019 2.78436 R29 2.13852 -0.00083 0.00000 -0.01101 -0.01090 2.12763 A1 2.12622 0.00190 0.00000 0.00662 0.00642 2.13263 A2 2.31004 0.00022 0.00000 0.01201 0.01179 2.32183 A3 1.84671 -0.00211 0.00000 -0.01793 -0.01807 1.82865 A4 2.12524 0.00133 0.00000 0.00270 0.00276 2.12800 A5 2.29803 -0.00122 0.00000 -0.00046 -0.00039 2.29764 A6 1.85610 -0.00038 0.00000 -0.00329 -0.00349 1.85261 A7 1.97454 0.00230 0.00000 0.00402 0.00388 1.97841 A8 2.01501 -0.00081 0.00000 -0.00385 -0.00451 2.01050 A9 2.09343 0.00071 0.00000 0.00432 0.00463 2.09806 A10 2.17305 0.00013 0.00000 -0.00024 0.00011 2.17316 A11 1.91875 -0.00011 0.00000 0.01559 0.01561 1.93436 A12 1.93705 0.00152 0.00000 0.01558 0.01521 1.95226 A13 1.83487 -0.00093 0.00000 -0.01610 -0.01587 1.81900 A14 1.91167 -0.00477 0.00000 0.03123 0.03084 1.94250 A15 1.92696 -0.00010 0.00000 -0.01783 -0.01772 1.90924 A16 2.04090 -0.00026 0.00000 0.03607 0.03459 2.07548 A17 1.80075 -0.00001 0.00000 -0.03481 -0.03360 1.76715 A18 2.30931 0.00205 0.00000 -0.06905 -0.06994 2.23937 A19 1.89571 -0.00111 0.00000 -0.00467 -0.00445 1.89126 A20 1.93541 0.00149 0.00000 0.01236 0.01225 1.94766 A21 1.84209 0.00001 0.00000 -0.00345 -0.00370 1.83838 A22 1.84676 -0.00732 0.00000 -0.01718 -0.01725 1.82951 A23 1.96989 0.00099 0.00000 0.00450 0.00433 1.97423 A24 1.98760 -0.00316 0.00000 0.00105 0.00108 1.98868 A25 1.82891 0.00186 0.00000 -0.00973 -0.00950 1.81941 A26 2.37714 0.00528 0.00000 -0.00592 -0.00597 2.37117 A27 2.04385 0.00064 0.00000 0.01390 0.01370 2.05754 A28 2.15895 -0.00041 0.00000 -0.00763 -0.00752 2.15143 A29 2.07912 -0.00021 0.00000 -0.00625 -0.00614 2.07298 A30 1.90235 -0.00001 0.00000 -0.00227 -0.00208 1.90027 A31 1.90391 0.00152 0.00000 0.00587 0.00592 1.90983 A32 1.90669 -0.00188 0.00000 -0.00422 -0.00462 1.90207 A33 1.90030 -0.00023 0.00000 0.00111 0.00104 1.90133 A34 1.93604 -0.00013 0.00000 -0.00050 -0.00053 1.93551 A35 1.91425 0.00076 0.00000 0.00014 0.00040 1.91465 A36 1.93683 0.00016 0.00000 0.02015 0.02023 1.95707 A37 1.91120 0.00003 0.00000 0.00060 0.00038 1.91158 A38 1.86145 -0.00033 0.00000 -0.01957 -0.01950 1.84196 A39 1.93774 -0.00024 0.00000 -0.00036 -0.00057 1.93717 A40 1.91172 0.00036 0.00000 -0.00350 -0.00331 1.90841 A41 1.90308 0.00002 0.00000 0.00171 0.00168 1.90477 A42 2.45761 0.00031 0.00000 -0.03114 -0.03118 2.42643 A43 1.63586 0.00076 0.00000 0.04975 0.05080 1.68666 A44 1.90148 0.00152 0.00000 0.02523 0.02502 1.92650 A45 0.82851 0.00032 0.00000 -0.08984 -0.08792 0.74059 A46 1.90734 -0.00116 0.00000 -0.00031 -0.00043 1.90692 A47 3.53734 0.00228 0.00000 0.07498 0.07582 3.61316 A48 2.78577 -0.00270 0.00000 0.05095 0.04653 2.83230 A49 1.58764 0.00078 0.00000 0.10223 0.10229 1.68993 A50 2.32344 -0.00311 0.00000 0.12390 0.12333 2.44677 A51 2.52646 0.00253 0.00000 0.00835 0.00852 2.53499 A52 1.84256 -0.00140 0.00000 -0.01082 -0.01077 1.83179 A53 1.60511 -0.00115 0.00000 0.01501 0.01530 1.62041 A54 1.91019 -0.00073 0.00000 0.00148 0.00118 1.91138 A55 0.95765 0.00671 0.00000 -0.00425 -0.00433 0.95331 A56 3.44767 -0.00255 0.00000 0.00418 0.00453 3.45221 A57 2.70540 -0.00898 0.00000 -0.02704 -0.02734 2.67806 A58 1.46757 -0.00544 0.00000 0.01304 0.01309 1.48067 A59 2.15489 -0.01142 0.00000 0.00300 0.00293 2.15782 D1 3.08095 0.00088 0.00000 0.00980 0.00916 3.09011 D2 -0.04089 0.00074 0.00000 -0.02237 -0.02249 -0.06338 D3 -0.13495 0.00450 0.00000 -0.04349 -0.04113 -0.17608 D4 -0.26056 -0.00267 0.00000 0.04686 0.04320 -0.21736 D5 -3.04633 0.00002 0.00000 -0.00409 -0.00333 -3.04966 D6 2.98393 0.00468 0.00000 -0.00665 -0.00465 2.97928 D7 2.85832 -0.00249 0.00000 0.08370 0.07968 2.93800 D8 0.07255 0.00021 0.00000 0.03275 0.03315 0.10570 D9 -3.06614 0.00161 0.00000 0.01495 0.01505 -3.05109 D10 -0.00817 -0.00128 0.00000 0.00338 0.00359 -0.00458 D11 0.07232 -0.00749 0.00000 0.01784 0.01789 0.09021 D12 3.09784 -0.00181 0.00000 0.00285 0.00271 3.10055 D13 0.39244 0.00717 0.00000 0.02989 0.03005 0.42249 D14 -2.97406 -0.00438 0.00000 0.03081 0.03072 -2.94334 D15 0.05146 0.00130 0.00000 0.01583 0.01554 0.06700 D16 -2.65394 0.01028 0.00000 0.04286 0.04288 -2.61106 D17 3.05651 0.00030 0.00000 -0.03540 -0.03522 3.02129 D18 0.91958 -0.00053 0.00000 -0.03401 -0.03402 0.88556 D19 -1.01584 -0.00070 0.00000 0.00772 0.00646 -1.00938 D20 -1.77346 0.00077 0.00000 0.02400 0.02652 -1.74694 D21 -0.02527 -0.00032 0.00000 -0.03935 -0.03938 -0.06466 D22 -2.16220 -0.00114 0.00000 -0.03796 -0.03818 -2.20039 D23 2.18556 -0.00132 0.00000 0.00377 0.00230 2.18786 D24 1.42794 0.00016 0.00000 0.02005 0.02235 1.45030 D25 0.00323 -0.00021 0.00000 -0.00301 -0.00285 0.00038 D26 -3.08365 -0.00060 0.00000 -0.00332 -0.00337 -3.08702 D27 3.08194 0.00046 0.00000 0.00131 0.00168 3.08361 D28 -0.00494 0.00007 0.00000 0.00100 0.00116 -0.00379 D29 -0.87243 0.00122 0.00000 0.03586 0.03570 -0.83673 D30 -3.01767 0.00139 0.00000 0.02241 0.02232 -2.99535 D31 1.20864 0.00154 0.00000 0.03100 0.03089 1.23952 D32 -3.00459 0.00039 0.00000 0.01772 0.01784 -2.98675 D33 1.13336 0.00057 0.00000 0.00427 0.00447 1.13782 D34 -0.92352 0.00071 0.00000 0.01286 0.01303 -0.91049 D35 1.08481 0.00076 0.00000 0.00604 0.00646 1.09127 D36 -1.06043 0.00094 0.00000 -0.00741 -0.00692 -1.06734 D37 -3.11730 0.00108 0.00000 0.00118 0.00165 -3.11566 D38 1.68355 -0.00294 0.00000 0.00496 0.00420 1.68775 D39 -0.46169 -0.00276 0.00000 -0.00849 -0.00918 -0.47087 D40 -2.51857 -0.00262 0.00000 0.00010 -0.00062 -2.51918 D41 -1.96005 -0.00352 0.00000 0.04516 0.04478 -1.91527 D42 -1.78959 0.00620 0.00000 -0.06439 -0.06490 -1.85448 D43 0.95085 0.00119 0.00000 0.00773 0.00939 0.96024 D44 0.17357 -0.00455 0.00000 0.07597 0.07525 0.24882 D45 0.34403 0.00517 0.00000 -0.03358 -0.03443 0.30960 D46 3.08447 0.00015 0.00000 0.03854 0.03986 3.12432 D47 2.29194 -0.00483 0.00000 0.04880 0.04737 2.33931 D48 2.46241 0.00489 0.00000 -0.06075 -0.06231 2.40010 D49 -1.08034 -0.00013 0.00000 0.01137 0.01198 -1.06837 D50 1.58821 0.00354 0.00000 -0.06404 -0.06598 1.52222 D51 -0.97394 0.00615 0.00000 -0.03022 -0.03104 -1.00498 D52 -3.11068 -0.00184 0.00000 0.01133 0.01121 -3.09947 D53 -0.02119 -0.00148 0.00000 0.01154 0.01163 -0.00956 D54 -0.93646 -0.00036 0.00000 0.02207 0.02188 -0.91458 D55 2.15303 0.00000 0.00000 0.02229 0.02229 2.17532 D56 1.03471 0.00251 0.00000 0.01462 0.01445 1.04916 D57 -2.15899 0.00286 0.00000 0.01483 0.01487 -2.14413 D58 1.78007 0.00043 0.00000 0.00327 0.00304 1.78312 D59 -1.41363 0.00079 0.00000 0.00348 0.00346 -1.41017 D60 2.98539 -0.00093 0.00000 -0.01781 -0.01793 2.96746 D61 -1.22495 -0.00032 0.00000 -0.01437 -0.01444 -1.23939 D62 0.86739 0.00039 0.00000 -0.01319 -0.01318 0.85421 D63 -1.16628 -0.00056 0.00000 -0.01154 -0.01144 -1.17772 D64 0.90658 0.00005 0.00000 -0.00811 -0.00795 0.89862 D65 2.99891 0.00076 0.00000 -0.00693 -0.00669 2.99222 D66 1.00588 -0.00260 0.00000 -0.01423 -0.01405 0.99183 D67 3.07873 -0.00199 0.00000 -0.01080 -0.01056 3.06818 D68 -1.11211 -0.00128 0.00000 -0.00962 -0.00930 -1.12141 D69 0.45427 0.00316 0.00000 0.01034 0.01027 0.46454 D70 2.52712 0.00377 0.00000 0.01378 0.01376 2.54088 D71 -1.66373 0.00448 0.00000 0.01496 0.01502 -1.64871 D72 2.07697 0.00507 0.00000 -0.00757 -0.00740 2.06956 D73 -0.94604 -0.00072 0.00000 0.00816 0.00856 -0.93748 D74 1.68225 -0.01140 0.00000 -0.02374 -0.02375 1.65850 D75 -0.00079 0.00821 0.00000 -0.00013 -0.00010 -0.00088 D76 -3.02380 0.00242 0.00000 0.01561 0.01587 -3.00793 D77 -0.39550 -0.00827 0.00000 -0.01630 -0.01645 -0.41195 D78 -2.16166 0.00759 0.00000 0.00048 0.00054 -2.16112 D79 1.09852 0.00180 0.00000 0.01622 0.01651 1.11503 D80 -2.55637 -0.00889 0.00000 -0.01569 -0.01581 -2.57218 D81 -1.66985 -0.00804 0.00000 -0.01256 -0.01256 -1.68241 D82 0.88142 -0.01019 0.00000 -0.03310 -0.03286 0.84856 D83 -0.00368 -0.00118 0.00000 -0.01841 -0.01827 -0.02195 D84 2.12617 -0.00120 0.00000 -0.00393 -0.00389 2.12227 D85 -2.05432 -0.00109 0.00000 -0.00432 -0.00432 -2.05865 D86 -2.10112 0.00012 0.00000 -0.01257 -0.01240 -2.11352 D87 0.02873 0.00010 0.00000 0.00191 0.00198 0.03071 D88 2.13142 0.00021 0.00000 0.00152 0.00155 2.13297 D89 2.08228 -0.00001 0.00000 -0.01372 -0.01362 2.06866 D90 -2.07106 -0.00003 0.00000 0.00076 0.00076 -2.07030 D91 0.03164 0.00008 0.00000 0.00037 0.00033 0.03197 D92 3.03396 -0.00606 0.00000 0.06428 0.06751 3.10148 D93 2.73131 -0.00871 0.00000 0.06077 0.06178 2.79309 D94 -0.07797 -0.00095 0.00000 -0.03155 -0.03205 -0.11002 D95 2.99269 0.00278 0.00000 -0.03988 -0.04036 2.95234 D96 -3.06620 -0.00403 0.00000 0.00033 -0.00041 -3.06661 D97 0.00446 -0.00029 0.00000 -0.00800 -0.00872 -0.00426 D98 -3.08598 0.00631 0.00000 -0.03577 -0.03652 -3.12250 D99 -3.01532 0.00765 0.00000 -0.03782 -0.03867 -3.05400 D100 3.04357 -0.00623 0.00000 0.03214 0.03286 3.07643 D101 2.96286 -0.00752 0.00000 0.02608 0.02529 2.98815 D102 0.05702 0.00216 0.00000 0.04458 0.04567 0.10269 D103 -0.02599 0.00199 0.00000 0.05037 0.05114 0.02515 D104 0.14529 0.00318 0.00000 0.04257 0.04239 0.18769 D105 0.06229 0.00301 0.00000 0.04836 0.04786 0.11015 D106 -2.91769 0.00818 0.00000 0.00627 0.00620 -2.91149 D107 -2.61805 0.01098 0.00000 0.01574 0.01564 -2.60241 Item Value Threshold Converged? Maximum Force 0.015409 0.000450 NO RMS Force 0.003800 0.000300 NO Maximum Displacement 0.149229 0.001800 NO RMS Displacement 0.021213 0.001200 NO Predicted change in Energy=-1.150430D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.068866 0.859494 -0.749491 2 8 0 0.277816 5.391048 -0.970563 3 6 0 0.710731 4.273942 -0.758314 4 6 0 0.594011 1.940378 -0.625377 5 8 0 -0.102511 3.125628 -0.839058 6 6 0 4.398989 3.733955 -1.354743 7 6 0 3.668529 4.397134 -0.236602 8 6 0 3.595647 1.750154 -0.241566 9 6 0 4.357651 2.424969 -1.348843 10 1 0 4.950561 4.320116 -2.060312 11 1 0 4.877163 1.817356 -2.062083 12 1 0 3.697319 0.679690 -0.361062 13 1 0 3.847603 5.466632 -0.239682 14 6 0 4.046390 2.248370 1.140338 15 1 0 3.362750 1.875508 1.885492 16 1 0 5.042083 1.869314 1.354060 17 6 0 4.067458 3.814930 1.135275 18 1 0 3.417463 4.212448 1.898276 19 1 0 5.080284 4.161448 1.314754 20 6 0 1.969341 3.793727 -0.395710 21 1 0 2.565933 4.802403 -0.601451 22 6 0 1.974351 2.320324 -0.390280 23 1 0 2.371440 1.362669 -0.829429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.541752 0.000000 3 C 3.474266 1.216713 0.000000 4 C 1.208094 3.482278 2.340260 0.000000 5 O 2.274370 2.300884 1.409434 1.391266 0.000000 6 C 5.232477 4.458432 3.774991 4.269280 4.571596 7 C 5.073020 3.608808 3.005983 3.954677 4.024975 8 C 3.672798 4.979513 3.867722 3.032048 3.990651 9 C 4.604738 5.058238 4.131278 3.863059 4.543550 10 H 6.125773 4.916196 4.435480 5.167371 5.334022 11 H 5.075442 5.925933 5.009370 4.519364 5.291929 12 H 3.653611 5.853322 4.690007 3.360018 4.544205 13 H 5.980341 3.644623 3.395800 4.813429 4.630653 14 C 4.617481 5.341767 4.339867 3.889927 4.679847 15 H 4.338789 5.480227 4.446955 3.738261 4.581922 16 H 5.493409 6.364332 5.385627 4.869145 5.731923 17 C 5.317488 4.613034 3.881236 4.321884 4.664951 18 H 5.428266 4.413243 3.793106 4.416222 4.589596 19 H 6.346520 5.458780 4.837692 5.368790 5.707292 20 C 3.513785 2.396486 1.395059 2.319307 2.221595 21 H 4.669453 2.391281 1.935369 3.475664 3.160478 22 C 2.427742 3.555883 2.355591 1.450852 2.272284 23 H 2.358267 4.542138 3.352390 1.880064 3.037853 6 7 8 9 10 6 C 0.000000 7 C 1.491180 0.000000 8 C 2.412465 2.647989 0.000000 9 C 1.309652 2.366729 1.504024 0.000000 10 H 1.070348 2.230572 3.427585 2.109339 0.000000 11 H 2.098174 3.383554 2.227349 1.071353 2.503837 12 H 3.287594 3.719639 1.081900 2.111338 4.208416 13 H 2.132970 1.084390 3.725010 3.277515 2.417790 14 C 2.925187 2.579909 1.536570 2.514775 3.918394 15 H 3.876434 3.309892 2.143439 3.428215 4.905774 16 H 3.350832 3.287360 2.156942 2.843042 4.203896 17 C 2.513297 1.542775 2.526182 2.861302 3.353634 18 H 3.431397 2.157509 3.267043 3.823980 4.246457 19 H 2.788033 2.110759 3.231195 3.260722 3.381283 20 C 2.612758 1.810154 2.616261 2.913071 3.454802 21 H 2.251472 1.230072 3.241305 3.069372 2.836781 22 C 2.967728 2.684585 1.725053 2.570975 3.955502 23 H 3.163843 3.352889 1.412235 2.311559 4.112594 11 12 13 14 15 11 H 0.000000 12 H 2.362158 0.000000 13 H 4.206942 4.790838 0.000000 14 C 3.336384 2.199275 3.507304 0.000000 15 H 4.228496 2.566889 4.200907 1.077796 0.000000 16 H 3.420517 2.482989 4.111873 1.086630 1.761425 17 C 3.856038 3.493673 2.160316 1.566709 2.195631 18 H 4.853003 4.202774 2.515723 2.197185 2.337616 19 H 4.115709 4.104094 2.374716 2.181565 2.915679 20 C 3.890793 3.561507 2.520085 3.010266 3.290142 21 H 4.047930 4.281891 1.488206 3.427633 3.922566 22 C 3.387361 2.379317 3.664834 2.577075 2.702712 23 H 2.829280 1.563260 4.401065 2.733113 2.935386 16 17 18 19 20 16 H 0.000000 17 C 2.187049 0.000000 18 H 2.902730 1.078278 0.000000 19 H 2.292790 1.085405 1.762972 0.000000 20 C 4.025768 2.597395 2.744951 3.569155 0.000000 21 H 4.307941 2.499180 2.705880 3.225620 1.189823 22 C 3.557683 2.990361 3.301544 3.992956 1.473421 23 H 3.486638 3.570731 4.081149 4.446180 2.501966 21 22 23 21 H 0.000000 22 C 2.560328 0.000000 23 H 3.452763 1.125892 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.276846 2.215804 0.033994 2 8 0 -2.095820 -2.322311 0.018199 3 6 0 -1.634735 -1.197821 -0.039346 4 6 0 -1.733234 1.140333 -0.051667 5 8 0 -2.453004 -0.050269 -0.047469 6 6 0 1.867821 -0.722385 1.286031 7 6 0 1.368666 -1.311975 0.010553 8 6 0 1.285396 1.330449 0.160578 9 6 0 1.823052 0.584887 1.351020 10 1 0 2.275841 -1.353842 2.047888 11 1 0 2.193267 1.144818 2.186015 12 1 0 1.357832 2.391052 0.361531 13 1 0 1.548166 -2.381068 -0.016332 14 6 0 1.995435 0.912355 -1.136377 15 1 0 1.466292 1.334267 -1.975210 16 1 0 3.012088 1.295968 -1.131608 17 6 0 2.021523 -0.651819 -1.221569 18 1 0 1.531970 -0.998075 -2.117743 19 1 0 3.051365 -0.994640 -1.223596 20 6 0 -0.331860 -0.706321 -0.123809 21 1 0 0.218156 -1.729980 0.131699 22 6 0 -0.331907 0.764691 -0.039567 23 1 0 -0.030562 1.691342 0.524473 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2618531 0.7504098 0.5736103 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 808.0453693710 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.19D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\final project\Dielsalder_react_prod_ENDO_Qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999968 -0.006750 -0.000128 -0.004362 Ang= -0.92 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.288630200 A.U. after 15 cycles NFock= 15 Conv=0.77D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.002164785 0.002288873 -0.001546907 2 8 0.001656314 -0.003997448 0.000258303 3 6 -0.009562777 0.010671994 0.011051555 4 6 -0.014507633 -0.005889958 0.034802959 5 8 0.002372716 -0.000847109 -0.001531056 6 6 0.000844798 -0.002926618 0.000095113 7 6 0.017299370 0.014123522 0.015613317 8 6 0.009832491 -0.004885932 0.051804517 9 6 -0.000431177 -0.002463114 -0.003059436 10 1 -0.001687809 -0.000323221 -0.000975665 11 1 -0.001538468 0.000142999 -0.000722101 12 1 0.001374387 -0.002794273 0.010067342 13 1 0.004235779 0.003290379 0.003995148 14 6 0.006045593 0.004674220 -0.001646170 15 1 0.000263720 0.000484286 -0.000398864 16 1 -0.000352876 0.000951580 0.000062016 17 6 -0.002726904 -0.003421761 0.000264356 18 1 -0.000119086 -0.000093560 -0.000631216 19 1 -0.001168802 0.000303518 0.001005794 20 6 -0.009753982 -0.008109781 -0.022837929 21 1 -0.005582837 -0.011185580 -0.017532975 22 6 0.019786101 -0.015632620 -0.003669669 23 1 -0.018443704 0.025639604 -0.074468432 ------------------------------------------------------------------- Cartesian Forces: Max 0.074468432 RMS 0.014234717 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015570466 RMS 0.003637051 Search for a saddle point. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04115 -0.02493 0.00050 0.00129 0.00397 Eigenvalues --- 0.00772 0.00963 0.01370 0.01525 0.01608 Eigenvalues --- 0.01833 0.02135 0.02447 0.02607 0.02813 Eigenvalues --- 0.03067 0.03500 0.03603 0.03790 0.03872 Eigenvalues --- 0.04053 0.04380 0.04450 0.04757 0.05534 Eigenvalues --- 0.06683 0.06742 0.07829 0.08014 0.08573 Eigenvalues --- 0.11060 0.11991 0.12339 0.12500 0.12789 Eigenvalues --- 0.13253 0.15297 0.17254 0.19378 0.20469 Eigenvalues --- 0.22032 0.23700 0.24284 0.24749 0.25023 Eigenvalues --- 0.25371 0.26113 0.27616 0.28359 0.29629 Eigenvalues --- 0.30002 0.30221 0.30708 0.30834 0.31358 Eigenvalues --- 0.33441 0.34505 0.35590 0.35646 0.46050 Eigenvalues --- 0.56785 0.85403 0.866241000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R18 A59 A58 D16 A55 1 0.35292 -0.31219 -0.22643 0.22160 0.21902 A57 D74 D80 R6 D75 1 -0.18390 -0.17550 -0.15856 0.15787 0.15786 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00490 -0.02839 0.04476 -0.04115 2 R2 0.00003 -0.00745 -0.00495 -0.02493 3 R3 -0.00254 0.00778 0.00615 0.00050 4 R4 0.05098 -0.00563 -0.00018 0.00129 5 R5 0.00689 -0.02684 0.00339 0.00397 6 R6 0.01798 0.15787 0.00416 0.00772 7 R7 0.01090 -0.02683 -0.00921 0.00963 8 R8 0.02055 -0.01048 -0.00079 0.01370 9 R9 0.01278 -0.00071 -0.00918 0.01525 10 R10 0.00649 0.00210 -0.00459 0.01608 11 R11 0.00872 0.02276 0.00346 0.01833 12 R12 -0.24937 0.01174 -0.00600 0.02135 13 R13 -0.08917 -0.00278 0.00336 0.02447 14 R14 0.01215 0.00057 0.00052 0.02607 15 R15 0.00530 -0.00601 0.00489 0.02813 16 R16 0.00449 0.01236 0.00299 0.03067 17 R17 -0.22010 -0.14263 0.00095 0.03500 18 R18 -0.17155 0.35292 0.00063 0.03603 19 R19 0.01220 0.00132 -0.00183 0.03790 20 R20 -0.23420 0.14685 -0.00131 0.03872 21 R21 -0.15485 -0.00848 0.00047 0.04053 22 R22 0.02311 0.00048 -0.00006 0.04380 23 R23 0.01825 0.00059 -0.00246 0.04450 24 R24 -0.02360 0.01552 -0.00188 0.04757 25 R25 0.02283 0.00077 0.00166 0.05534 26 R26 0.01893 -0.00140 0.00613 0.06683 27 R27 -0.09097 0.02797 0.00489 0.06742 28 R28 -0.04735 0.00840 0.00132 0.07829 29 R29 -0.05706 -0.03114 0.00146 0.08014 30 A1 -0.03358 -0.00472 0.00006 0.08573 31 A2 0.01390 0.00542 0.00135 0.11060 32 A3 0.01963 -0.00105 -0.00040 0.11991 33 A4 -0.03142 -0.00177 0.00122 0.12339 34 A5 0.02266 -0.02742 -0.00021 0.12500 35 A6 0.01103 0.02052 0.00116 0.12789 36 A7 -0.02566 0.00253 0.00010 0.13253 37 A8 -0.00590 -0.02984 0.00130 0.15297 38 A9 -0.00462 0.01049 0.00212 0.17254 39 A10 0.01097 0.01962 0.00252 0.19378 40 A11 -0.00102 0.00125 0.00309 0.20469 41 A12 -0.02833 -0.00534 0.00016 0.22032 42 A13 0.06632 0.00181 0.00458 0.23700 43 A14 0.15667 -0.00617 0.00103 0.24284 44 A15 0.02371 -0.00531 -0.00157 0.24749 45 A16 -0.00395 0.00050 0.00322 0.25023 46 A17 -0.06323 0.00717 -0.00013 0.25371 47 A18 -0.10504 0.01837 0.00291 0.26113 48 A19 0.01528 -0.01679 -0.00209 0.27616 49 A20 -0.02721 -0.01959 0.00149 0.28359 50 A21 0.07049 0.02732 0.00025 0.29629 51 A22 0.19498 -0.09391 0.00070 0.30002 52 A23 -0.00071 0.03612 0.00303 0.30221 53 A24 0.00751 -0.08874 -0.00008 0.30708 54 A25 -0.06327 0.06151 0.00057 0.30834 55 A26 -0.12998 0.13538 0.00178 0.31358 56 A27 -0.01222 0.01443 0.00239 0.33441 57 A28 0.01365 -0.00717 0.00114 0.34505 58 A29 -0.00099 -0.00691 -0.00016 0.35590 59 A30 0.00198 -0.00492 -0.00004 0.35646 60 A31 -0.00406 0.04444 -0.00262 0.46050 61 A32 0.00491 -0.03926 -0.00171 0.56785 62 A33 -0.00549 -0.00616 -0.00136 0.85403 63 A34 0.00343 -0.00250 -0.00299 0.86624 64 A35 -0.00086 0.00926 0.000001000.00000 65 A36 -0.00342 0.00629 0.000001000.00000 66 A37 -0.00335 0.00307 0.000001000.00000 67 A38 0.01343 -0.01180 0.000001000.00000 68 A39 -0.00152 -0.00579 0.000001000.00000 69 A40 0.00062 0.00933 0.000001000.00000 70 A41 -0.00517 -0.00143 0.000001000.00000 71 A42 -0.03558 -0.03829 0.000001000.00000 72 A43 -0.07892 -0.03239 0.000001000.00000 73 A44 -0.01641 0.05413 0.000001000.00000 74 A45 0.03985 -0.00374 0.000001000.00000 75 A46 0.04713 -0.00201 0.000001000.00000 76 A47 -0.09533 0.02174 0.000001000.00000 77 A48 0.06844 0.02970 0.000001000.00000 78 A49 -0.07558 -0.00448 0.000001000.00000 79 A50 0.00092 -0.00548 0.000001000.00000 80 A51 -0.03165 0.09440 0.000001000.00000 81 A52 0.01414 -0.07904 0.000001000.00000 82 A53 -0.07690 -0.07168 0.000001000.00000 83 A54 0.01241 -0.00777 0.000001000.00000 84 A55 0.00040 0.21902 0.000001000.00000 85 A56 -0.06276 -0.15071 0.000001000.00000 86 A57 0.13602 -0.18390 0.000001000.00000 87 A58 -0.03268 -0.22643 0.000001000.00000 88 A59 0.06614 -0.31219 0.000001000.00000 89 D1 0.01675 0.04261 0.000001000.00000 90 D2 0.01362 0.01665 0.000001000.00000 91 D3 -0.04437 0.06779 0.000001000.00000 92 D4 0.04334 0.01481 0.000001000.00000 93 D5 -0.02510 -0.01489 0.000001000.00000 94 D6 -0.04027 0.09796 0.000001000.00000 95 D7 0.04744 0.04498 0.000001000.00000 96 D8 -0.02100 0.01528 0.000001000.00000 97 D9 -0.02281 0.04833 0.000001000.00000 98 D10 0.00073 -0.03640 0.000001000.00000 99 D11 0.07431 -0.14748 0.000001000.00000 100 D12 0.01077 -0.05613 0.000001000.00000 101 D13 -0.12525 0.12777 0.000001000.00000 102 D14 0.05184 -0.05365 0.000001000.00000 103 D15 -0.01169 0.03770 0.000001000.00000 104 D16 -0.14771 0.22160 0.000001000.00000 105 D17 0.04464 0.01736 0.000001000.00000 106 D18 0.03481 0.02706 0.000001000.00000 107 D19 0.08521 0.02004 0.000001000.00000 108 D20 0.03504 0.01034 0.000001000.00000 109 D21 0.03581 0.01143 0.000001000.00000 110 D22 0.02598 0.02113 0.000001000.00000 111 D23 0.07638 0.01410 0.000001000.00000 112 D24 0.02621 0.00440 0.000001000.00000 113 D25 0.00129 0.00026 0.000001000.00000 114 D26 -0.00817 -0.00724 0.000001000.00000 115 D27 0.00995 0.00606 0.000001000.00000 116 D28 0.00049 -0.00145 0.000001000.00000 117 D29 -0.04081 -0.01667 0.000001000.00000 118 D30 -0.03404 -0.01584 0.000001000.00000 119 D31 -0.03361 -0.00928 0.000001000.00000 120 D32 -0.03699 -0.01086 0.000001000.00000 121 D33 -0.03021 -0.01003 0.000001000.00000 122 D34 -0.02978 -0.00347 0.000001000.00000 123 D35 -0.00746 -0.01295 0.000001000.00000 124 D36 -0.00068 -0.01212 0.000001000.00000 125 D37 -0.00025 -0.00556 0.000001000.00000 126 D38 0.06111 -0.00742 0.000001000.00000 127 D39 0.06788 -0.00658 0.000001000.00000 128 D40 0.06831 -0.00003 0.000001000.00000 129 D41 -0.03103 -0.06643 0.000001000.00000 130 D42 -0.16238 0.01212 0.000001000.00000 131 D43 -0.05631 0.02130 0.000001000.00000 132 D44 0.02045 -0.06291 0.000001000.00000 133 D45 -0.11090 0.01564 0.000001000.00000 134 D46 -0.00483 0.02482 0.000001000.00000 135 D47 0.00087 -0.06398 0.000001000.00000 136 D48 -0.13048 0.01457 0.000001000.00000 137 D49 -0.02441 0.02375 0.000001000.00000 138 D50 -0.06325 0.01384 0.000001000.00000 139 D51 -0.11349 0.00445 0.000001000.00000 140 D52 -0.02401 -0.07808 0.000001000.00000 141 D53 -0.01449 -0.07097 0.000001000.00000 142 D54 -0.03258 -0.05750 0.000001000.00000 143 D55 -0.02307 -0.05039 0.000001000.00000 144 D56 -0.08094 0.02026 0.000001000.00000 145 D57 -0.07143 0.02737 0.000001000.00000 146 D58 -0.01830 0.01957 0.000001000.00000 147 D59 -0.00879 0.02668 0.000001000.00000 148 D60 0.03896 0.02255 0.000001000.00000 149 D61 0.03110 0.03821 0.000001000.00000 150 D62 0.03060 0.05241 0.000001000.00000 151 D63 0.03791 0.01238 0.000001000.00000 152 D64 0.03005 0.02804 0.000001000.00000 153 D65 0.02955 0.04223 0.000001000.00000 154 D66 0.00315 -0.03370 0.000001000.00000 155 D67 -0.00471 -0.01804 0.000001000.00000 156 D68 -0.00521 -0.00384 0.000001000.00000 157 D69 -0.12109 0.02426 0.000001000.00000 158 D70 -0.12895 0.03993 0.000001000.00000 159 D71 -0.12946 0.05412 0.000001000.00000 160 D72 -0.02415 0.10595 0.000001000.00000 161 D73 0.04108 0.01476 0.000001000.00000 162 D74 0.22638 -0.17550 0.000001000.00000 163 D75 -0.09327 0.15786 0.000001000.00000 164 D76 -0.02804 0.06667 0.000001000.00000 165 D77 0.15726 -0.12359 0.000001000.00000 166 D78 -0.05237 0.12289 0.000001000.00000 167 D79 0.01287 0.03170 0.000001000.00000 168 D80 0.19816 -0.15856 0.000001000.00000 169 D81 0.11036 -0.15088 0.000001000.00000 170 D82 0.21758 -0.14053 0.000001000.00000 171 D83 0.00678 -0.03555 0.000001000.00000 172 D84 -0.00114 -0.03128 0.000001000.00000 173 D85 -0.00814 -0.03065 0.000001000.00000 174 D86 -0.00091 -0.00291 0.000001000.00000 175 D87 -0.00883 0.00136 0.000001000.00000 176 D88 -0.01583 0.00199 0.000001000.00000 177 D89 0.00431 0.00033 0.000001000.00000 178 D90 -0.00361 0.00460 0.000001000.00000 179 D91 -0.01061 0.00523 0.000001000.00000 180 D92 0.08535 -0.05342 0.000001000.00000 181 D93 0.17618 -0.06810 0.000001000.00000 182 D94 0.02307 -0.03124 0.000001000.00000 183 D95 -0.01912 0.03473 0.000001000.00000 184 D96 0.04695 -0.07946 0.000001000.00000 185 D97 0.00477 -0.01349 0.000001000.00000 186 D98 -0.07459 0.09869 0.000001000.00000 187 D99 -0.10466 0.11157 0.000001000.00000 188 D100 0.08756 -0.09422 0.000001000.00000 189 D101 0.11433 -0.11147 0.000001000.00000 190 D102 -0.02307 0.08081 0.000001000.00000 191 D103 -0.01400 0.08357 0.000001000.00000 192 D104 -0.04381 0.10888 0.000001000.00000 193 D105 -0.03474 0.11165 0.000001000.00000 194 D106 -0.12484 0.11855 0.000001000.00000 195 D107 -0.20064 0.13832 0.000001000.00000 RFO step: Lambda0=2.868537912D-02 Lambda=-2.64534536D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.362 Iteration 1 RMS(Cart)= 0.01989083 RMS(Int)= 0.00092770 Iteration 2 RMS(Cart)= 0.00061217 RMS(Int)= 0.00056390 Iteration 3 RMS(Cart)= 0.00000119 RMS(Int)= 0.00056390 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00056390 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28297 -0.00283 0.00000 0.00525 0.00525 2.28822 R2 2.29925 -0.00430 0.00000 -0.00524 -0.00524 2.29401 R3 2.66344 0.00010 0.00000 -0.00796 -0.00803 2.65542 R4 2.63628 0.00463 0.00000 0.03337 0.03331 2.66959 R5 2.62911 0.00000 0.00000 0.00659 0.00662 2.63573 R6 2.74171 0.00655 0.00000 -0.04576 -0.04568 2.69604 R7 2.81792 -0.00018 0.00000 0.00353 0.00371 2.82163 R8 2.47488 -0.00314 0.00000 0.00018 0.00015 2.47503 R9 2.02266 -0.00040 0.00000 0.00067 0.00067 2.02333 R10 2.04920 -0.00104 0.00000 -0.00709 -0.00658 2.04262 R11 2.91542 0.00179 0.00000 -0.00649 -0.00690 2.90852 R12 3.42070 0.00919 0.00000 0.00136 0.00066 3.42136 R13 2.32450 0.00613 0.00000 0.10131 0.09984 2.42434 R14 2.84219 -0.00021 0.00000 -0.01108 -0.01128 2.83092 R15 2.04450 -0.00146 0.00000 -0.00018 -0.00061 2.04388 R16 2.90370 0.00143 0.00000 -0.00263 -0.00229 2.90140 R17 3.25988 0.00064 0.00000 0.06886 0.06798 3.32786 R18 2.66874 0.01557 0.00000 -0.09756 -0.09767 2.57106 R19 2.02456 -0.00035 0.00000 -0.00034 -0.00034 2.02422 R20 2.95413 0.01005 0.00000 -0.01144 -0.01095 2.94318 R21 2.81230 0.00639 0.00000 0.07911 0.07943 2.89173 R22 2.03674 -0.00061 0.00000 -0.00048 -0.00048 2.03626 R23 2.05343 -0.00064 0.00000 -0.00040 -0.00040 2.05303 R24 2.96065 0.00085 0.00000 -0.00237 -0.00248 2.95817 R25 2.03765 -0.00041 0.00000 -0.00054 -0.00054 2.03711 R26 2.05112 -0.00083 0.00000 0.00076 0.00076 2.05188 R27 2.24844 0.00273 0.00000 -0.04955 -0.04841 2.20003 R28 2.78436 -0.00037 0.00000 0.00812 0.00830 2.79266 R29 2.12763 -0.00073 0.00000 0.00672 0.00873 2.13636 A1 2.13263 0.00109 0.00000 -0.00233 -0.00236 2.13028 A2 2.32183 0.00111 0.00000 -0.00650 -0.00653 2.31530 A3 1.82865 -0.00222 0.00000 0.00916 0.00887 1.83751 A4 2.12800 0.00034 0.00000 0.00013 -0.00011 2.12789 A5 2.29764 -0.00096 0.00000 0.01068 0.01044 2.30808 A6 1.85261 0.00028 0.00000 -0.00720 -0.00737 1.84523 A7 1.97841 0.00185 0.00000 0.00174 0.00159 1.98000 A8 2.01050 -0.00043 0.00000 0.01604 0.01601 2.02651 A9 2.09806 0.00050 0.00000 -0.00613 -0.00615 2.09191 A10 2.17316 -0.00003 0.00000 -0.00925 -0.00927 2.16389 A11 1.93436 0.00059 0.00000 -0.00070 -0.00020 1.93415 A12 1.95226 0.00085 0.00000 0.00707 0.00720 1.95946 A13 1.81900 -0.00093 0.00000 0.00013 -0.00025 1.81875 A14 1.94250 -0.00285 0.00000 -0.04635 -0.04608 1.89642 A15 1.90924 -0.00028 0.00000 0.01321 0.01263 1.92187 A16 2.07548 -0.00029 0.00000 -0.01886 -0.01942 2.05606 A17 1.76715 0.00009 0.00000 -0.00051 0.00017 1.76732 A18 2.23937 0.00072 0.00000 0.02504 0.02422 2.26359 A19 1.89126 -0.00097 0.00000 0.00966 0.00979 1.90105 A20 1.94766 0.00094 0.00000 0.01630 0.01594 1.96360 A21 1.83838 0.00030 0.00000 -0.01434 -0.01419 1.82420 A22 1.82951 -0.00678 0.00000 0.00163 0.00166 1.83117 A23 1.97423 0.00118 0.00000 -0.01342 -0.01340 1.96083 A24 1.98868 -0.00342 0.00000 0.02645 0.02579 2.01447 A25 1.81941 0.00200 0.00000 -0.02479 -0.02413 1.79528 A26 2.37117 0.00546 0.00000 -0.03656 -0.03716 2.33401 A27 2.05754 0.00074 0.00000 -0.00906 -0.00943 2.04811 A28 2.15143 -0.00031 0.00000 0.00392 0.00409 2.15551 A29 2.07298 -0.00040 0.00000 0.00570 0.00585 2.07883 A30 1.90027 -0.00007 0.00000 0.00016 -0.00010 1.90016 A31 1.90983 0.00158 0.00000 -0.01546 -0.01538 1.89445 A32 1.90207 -0.00182 0.00000 0.01408 0.01429 1.91636 A33 1.90133 -0.00023 0.00000 0.00143 0.00143 1.90277 A34 1.93551 -0.00018 0.00000 -0.00263 -0.00275 1.93275 A35 1.91465 0.00075 0.00000 0.00210 0.00215 1.91680 A36 1.95707 0.00016 0.00000 -0.00657 -0.00719 1.94987 A37 1.91158 0.00003 0.00000 -0.00488 -0.00453 1.90705 A38 1.84196 -0.00010 0.00000 0.01244 0.01245 1.85441 A39 1.93717 -0.00009 0.00000 0.00052 0.00038 1.93755 A40 1.90841 0.00020 0.00000 -0.00021 0.00027 1.90868 A41 1.90477 -0.00020 0.00000 -0.00065 -0.00074 1.90402 A42 2.42643 -0.00020 0.00000 0.04447 0.04412 2.47055 A43 1.68666 0.00018 0.00000 0.00394 0.00420 1.69086 A44 1.92650 0.00261 0.00000 -0.03823 -0.03770 1.88880 A45 0.74059 -0.00023 0.00000 0.04228 0.04260 0.78319 A46 1.90692 -0.00181 0.00000 -0.00796 -0.00789 1.89903 A47 3.61316 0.00279 0.00000 -0.03429 -0.03350 3.57966 A48 2.83230 -0.00066 0.00000 -0.06090 -0.06251 2.76979 A49 1.68993 0.00167 0.00000 -0.02559 -0.02637 1.66356 A50 2.44677 -0.00152 0.00000 -0.06832 -0.06830 2.37847 A51 2.53499 0.00305 0.00000 -0.04003 -0.03946 2.49553 A52 1.83179 -0.00270 0.00000 0.03633 0.03628 1.86808 A53 1.62041 -0.00112 0.00000 0.02515 0.02518 1.64560 A54 1.91138 0.00004 0.00000 0.00336 0.00287 1.91425 A55 0.95331 0.00715 0.00000 -0.07102 -0.07046 0.88286 A56 3.45221 -0.00382 0.00000 0.06148 0.06147 3.51368 A57 2.67806 -0.00950 0.00000 0.04197 0.04131 2.71937 A58 1.48067 -0.00621 0.00000 0.08019 0.08105 1.56172 A59 2.15782 -0.01182 0.00000 0.08868 0.08869 2.24650 D1 3.09011 0.00133 0.00000 -0.02582 -0.02588 3.06423 D2 -0.06338 0.00019 0.00000 -0.00105 -0.00078 -0.06416 D3 -0.17608 0.00304 0.00000 0.00102 0.00211 -0.17397 D4 -0.21736 -0.00086 0.00000 -0.04468 -0.04605 -0.26342 D5 -3.04966 -0.00019 0.00000 0.01621 0.01645 -3.03321 D6 2.97928 0.00436 0.00000 -0.02772 -0.02688 2.95240 D7 2.93800 0.00046 0.00000 -0.07343 -0.07505 2.86295 D8 0.10570 0.00113 0.00000 -0.01253 -0.01254 0.09316 D9 -3.05109 0.00220 0.00000 -0.02388 -0.02389 -3.07498 D10 -0.00458 -0.00113 0.00000 0.01129 0.01132 0.00674 D11 0.09021 -0.00686 0.00000 0.02517 0.02473 0.11494 D12 3.10055 -0.00204 0.00000 0.02398 0.02388 3.12443 D13 0.42249 0.00746 0.00000 -0.01799 -0.01743 0.40506 D14 -2.94334 -0.00319 0.00000 -0.01381 -0.01464 -2.95798 D15 0.06700 0.00163 0.00000 -0.01500 -0.01550 0.05150 D16 -2.61106 0.01113 0.00000 -0.05697 -0.05681 -2.66787 D17 3.02129 0.00036 0.00000 0.00804 0.00830 3.02959 D18 0.88556 -0.00030 0.00000 -0.01344 -0.01307 0.87249 D19 -1.00938 -0.00027 0.00000 -0.01577 -0.01605 -1.02543 D20 -1.74694 0.00140 0.00000 -0.00029 0.00007 -1.74687 D21 -0.06466 -0.00057 0.00000 -0.00425 -0.00416 -0.06882 D22 -2.20039 -0.00123 0.00000 -0.02574 -0.02553 -2.22592 D23 2.18786 -0.00120 0.00000 -0.02806 -0.02851 2.15934 D24 1.45030 0.00048 0.00000 -0.01258 -0.01239 1.43791 D25 0.00038 -0.00031 0.00000 0.00045 0.00037 0.00075 D26 -3.08702 -0.00088 0.00000 -0.01210 -0.01226 -3.09928 D27 3.08361 0.00068 0.00000 0.01351 0.01356 3.09718 D28 -0.00379 0.00011 0.00000 0.00096 0.00093 -0.00285 D29 -0.83673 0.00127 0.00000 0.00995 0.00995 -0.82678 D30 -2.99535 0.00126 0.00000 0.01740 0.01765 -2.97770 D31 1.23952 0.00154 0.00000 0.01383 0.01402 1.25355 D32 -2.98675 0.00014 0.00000 -0.00336 -0.00399 -2.99074 D33 1.13782 0.00013 0.00000 0.00409 0.00371 1.14153 D34 -0.91049 0.00040 0.00000 0.00052 0.00009 -0.91041 D35 1.09127 0.00057 0.00000 0.01241 0.01237 1.10365 D36 -1.06734 0.00056 0.00000 0.01985 0.02008 -1.04726 D37 -3.11566 0.00084 0.00000 0.01629 0.01645 -3.09920 D38 1.68775 -0.00208 0.00000 -0.03362 -0.03431 1.65344 D39 -0.47087 -0.00209 0.00000 -0.02617 -0.02661 -0.49748 D40 -2.51918 -0.00182 0.00000 -0.02974 -0.03023 -2.54942 D41 -1.91527 -0.00255 0.00000 0.00549 0.00517 -1.91010 D42 -1.85448 0.00321 0.00000 0.07000 0.07040 -1.78408 D43 0.96024 0.00110 0.00000 -0.01269 -0.01210 0.94814 D44 0.24882 -0.00274 0.00000 -0.00811 -0.00817 0.24064 D45 0.30960 0.00302 0.00000 0.05640 0.05706 0.36666 D46 3.12432 0.00090 0.00000 -0.02630 -0.02544 3.09888 D47 2.33931 -0.00319 0.00000 -0.00205 -0.00265 2.33666 D48 2.40010 0.00257 0.00000 0.06246 0.06259 2.46268 D49 -1.06837 0.00046 0.00000 -0.02024 -0.01992 -1.08829 D50 1.52222 0.00124 0.00000 0.04750 0.04806 1.57028 D51 -1.00498 0.00355 0.00000 0.07607 0.07707 -0.92791 D52 -3.09947 -0.00213 0.00000 0.02470 0.02462 -3.07485 D53 -0.00956 -0.00158 0.00000 0.03664 0.03664 0.02708 D54 -0.91458 -0.00067 0.00000 0.02569 0.02572 -0.88886 D55 2.17532 -0.00013 0.00000 0.03763 0.03774 2.21306 D56 1.04916 0.00226 0.00000 -0.00359 -0.00302 1.04613 D57 -2.14413 0.00281 0.00000 0.00836 0.00900 -2.13513 D58 1.78312 0.00052 0.00000 -0.01425 -0.01529 1.76783 D59 -1.41017 0.00107 0.00000 -0.00230 -0.00326 -1.41343 D60 2.96746 -0.00068 0.00000 -0.01974 -0.01972 2.94774 D61 -1.23939 -0.00007 0.00000 -0.02697 -0.02695 -1.26634 D62 0.85421 0.00069 0.00000 -0.02518 -0.02505 0.82916 D63 -1.17772 -0.00037 0.00000 -0.00463 -0.00475 -1.18247 D64 0.89862 0.00023 0.00000 -0.01186 -0.01198 0.88664 D65 2.99222 0.00099 0.00000 -0.01006 -0.01008 2.98214 D66 0.99183 -0.00253 0.00000 0.00306 0.00291 0.99475 D67 3.06818 -0.00192 0.00000 -0.00417 -0.00432 3.06386 D68 -1.12141 -0.00116 0.00000 -0.00237 -0.00241 -1.12382 D69 0.46454 0.00296 0.00000 0.01432 0.01457 0.47910 D70 2.54088 0.00357 0.00000 0.00709 0.00734 2.54822 D71 -1.64871 0.00433 0.00000 0.00888 0.00924 -1.63947 D72 2.06956 0.00490 0.00000 -0.01565 -0.01544 2.05412 D73 -0.93748 0.00006 0.00000 -0.01558 -0.01584 -0.95331 D74 1.65850 -0.01100 0.00000 0.01743 0.01743 1.67593 D75 -0.00088 0.00779 0.00000 -0.03277 -0.03244 -0.03333 D76 -3.00793 0.00295 0.00000 -0.03270 -0.03284 -3.04076 D77 -0.41195 -0.00811 0.00000 0.00031 0.00043 -0.41152 D78 -2.16112 0.00697 0.00000 -0.01448 -0.01384 -2.17495 D79 1.11503 0.00212 0.00000 -0.01441 -0.01423 1.10080 D80 -2.57218 -0.00893 0.00000 0.01860 0.01904 -2.55315 D81 -1.68241 -0.00811 0.00000 0.02525 0.02557 -1.65684 D82 0.84856 -0.01003 0.00000 -0.00264 -0.00221 0.84635 D83 -0.02195 -0.00137 0.00000 0.01765 0.01735 -0.00460 D84 2.12227 -0.00128 0.00000 0.00698 0.00664 2.12891 D85 -2.05865 -0.00146 0.00000 0.00636 0.00613 -2.05252 D86 -2.11352 -0.00001 0.00000 0.01010 0.01001 -2.10350 D87 0.03071 0.00008 0.00000 -0.00057 -0.00069 0.03001 D88 2.13297 -0.00010 0.00000 -0.00119 -0.00120 2.13177 D89 2.06866 -0.00010 0.00000 0.00862 0.00858 2.07725 D90 -2.07030 -0.00002 0.00000 -0.00205 -0.00212 -2.07242 D91 0.03197 -0.00019 0.00000 -0.00267 -0.00263 0.02934 D92 3.10148 -0.00380 0.00000 -0.04051 -0.03869 3.06279 D93 2.79309 -0.00539 0.00000 -0.06381 -0.06034 2.73275 D94 -0.11002 -0.00171 0.00000 0.01758 0.01787 -0.09215 D95 2.95234 0.00154 0.00000 0.01218 0.01278 2.96512 D96 -3.06661 -0.00398 0.00000 0.01782 0.01693 -3.04969 D97 -0.00426 -0.00073 0.00000 0.01243 0.01184 0.00758 D98 -3.12250 0.00500 0.00000 0.00708 0.00669 -3.11581 D99 -3.05400 0.00633 0.00000 0.01842 0.01842 -3.03558 D100 3.07643 -0.00510 0.00000 -0.00861 -0.00729 3.06915 D101 2.98815 -0.00607 0.00000 -0.00910 -0.00855 2.97961 D102 0.10269 0.00334 0.00000 -0.04377 -0.04388 0.05881 D103 0.02515 0.00339 0.00000 -0.04477 -0.04513 -0.01998 D104 0.18769 0.00461 0.00000 -0.05082 -0.05077 0.13691 D105 0.11015 0.00466 0.00000 -0.05182 -0.05203 0.05812 D106 -2.91149 0.00750 0.00000 -0.00397 -0.00529 -2.91678 D107 -2.60241 0.01009 0.00000 0.01210 0.01299 -2.58943 Item Value Threshold Converged? Maximum Force 0.015570 0.000450 NO RMS Force 0.003637 0.000300 NO Maximum Displacement 0.095147 0.001800 NO RMS Displacement 0.019748 0.001200 NO Predicted change in Energy= 3.484871D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.103573 0.854380 -0.762108 2 8 0 0.233746 5.388707 -0.954004 3 6 0 0.684720 4.282687 -0.737228 4 6 0 0.616974 1.944672 -0.644235 5 8 0 -0.103673 3.123585 -0.834522 6 6 0 4.399417 3.720749 -1.352637 7 6 0 3.686018 4.396026 -0.228121 8 6 0 3.608646 1.742135 -0.247166 9 6 0 4.358923 2.411654 -1.357574 10 1 0 4.936812 4.305575 -2.070681 11 1 0 4.860608 1.807348 -2.085953 12 1 0 3.718935 0.670699 -0.345489 13 1 0 3.866593 5.461636 -0.243363 14 6 0 4.034439 2.248101 1.138482 15 1 0 3.336028 1.882128 1.872906 16 1 0 5.021964 1.854087 1.361749 17 6 0 4.073852 3.812996 1.142483 18 1 0 3.418092 4.214257 1.898152 19 1 0 5.088207 4.146995 1.338724 20 6 0 1.974121 3.827285 -0.382627 21 1 0 2.546193 4.804862 -0.651800 22 6 0 1.962555 2.349591 -0.397514 23 1 0 2.413123 1.391484 -0.793846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.540252 0.000000 3 C 3.477304 1.213939 0.000000 4 C 1.210872 3.479109 2.340845 0.000000 5 O 2.279800 2.293230 1.405186 1.394768 0.000000 6 C 5.197987 4.504865 3.807030 4.238297 4.571965 7 C 5.065798 3.664765 3.046280 3.949851 4.043338 8 C 3.652233 5.018671 3.904345 3.024696 4.004335 9 C 4.570305 5.103215 4.169576 3.837853 4.549197 10 H 6.081390 4.953682 4.456333 5.125389 5.322751 11 H 5.028926 5.959471 5.038294 4.483954 5.286080 12 H 3.643920 5.897155 4.733538 3.366663 4.568165 13 H 5.971283 3.702419 3.429014 4.805181 4.645316 14 C 4.583274 5.356040 4.344933 3.866421 4.667245 15 H 4.295152 5.469156 4.427744 3.705829 4.550046 16 H 5.449839 6.386179 5.395877 4.841086 5.719037 17 C 5.305091 4.650220 3.903862 4.316597 4.672853 18 H 5.417729 4.433304 3.797529 4.411463 4.589106 19 H 6.332565 5.510376 4.870183 5.364167 5.720663 20 C 3.532863 2.406951 1.412688 2.335492 2.239784 21 H 4.645951 2.404083 1.935211 3.450019 3.143543 22 C 2.413379 3.540436 2.342035 1.426681 2.249297 23 H 2.371393 4.555560 3.368923 1.885352 3.055501 6 7 8 9 10 6 C 0.000000 7 C 1.493141 0.000000 8 C 2.400479 2.655087 0.000000 9 C 1.309731 2.380377 1.498058 0.000000 10 H 1.070702 2.228832 3.414741 2.104617 0.000000 11 H 2.100370 3.395947 2.225488 1.071172 2.499436 12 H 3.283323 3.727320 1.081575 2.113013 4.203788 13 H 2.131919 1.080909 3.728437 3.284243 2.412662 14 C 2.916775 2.569549 1.535357 2.522367 3.917423 15 H 3.862052 3.294919 2.142108 3.429681 4.897702 16 H 3.352594 3.282361 2.144437 2.853984 4.218842 17 C 2.517961 1.539122 2.536929 2.880158 3.363296 18 H 3.431351 2.150781 3.278733 3.838527 4.250468 19 H 2.810612 2.117346 3.238441 3.288356 3.416447 20 C 2.614255 1.810505 2.652899 2.939696 3.443228 21 H 2.258520 1.282908 3.266930 3.084080 2.824459 22 C 2.954764 2.680842 1.761029 2.582276 3.933391 23 H 3.111767 3.311734 1.360548 2.268188 4.060941 11 12 13 14 15 11 H 0.000000 12 H 2.371625 0.000000 13 H 4.211535 4.794300 0.000000 14 C 3.357648 2.188586 3.502068 0.000000 15 H 4.242935 2.556453 4.192013 1.077540 0.000000 16 H 3.451793 2.452132 4.114083 1.086417 1.761944 17 C 3.881290 3.494861 2.163687 1.565397 2.192294 18 H 4.873105 4.204905 2.518569 2.196076 2.333709 19 H 4.153813 4.098306 2.392410 2.180900 2.912920 20 C 3.913218 3.606909 2.504385 3.008738 3.275035 21 H 4.049494 4.308184 1.530239 3.457891 3.942125 22 C 3.397583 2.430279 3.651568 2.581140 2.694394 23 H 2.798690 1.557466 4.356805 2.663897 2.864272 16 17 18 19 20 16 H 0.000000 17 C 2.187309 0.000000 18 H 2.903538 1.077992 0.000000 19 H 2.293980 1.085809 1.762603 0.000000 20 C 4.028114 2.595195 2.727040 3.572505 0.000000 21 H 4.346366 2.556755 2.758854 3.294968 1.164206 22 C 3.563779 2.995117 3.296308 4.001860 1.477815 23 H 3.415647 3.517260 4.028010 4.392809 2.508975 21 22 23 21 H 0.000000 22 C 2.536464 0.000000 23 H 3.418923 1.130513 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.213817 2.253284 0.025670 2 8 0 -2.168812 -2.286743 0.029592 3 6 0 -1.673446 -1.181035 -0.045710 4 6 0 -1.698409 1.159674 -0.042014 5 8 0 -2.454078 -0.012635 -0.047611 6 6 0 1.859658 -0.716142 1.293889 7 6 0 1.368467 -1.328552 0.023788 8 6 0 1.315761 1.323007 0.150060 9 6 0 1.832230 0.592040 1.351360 10 1 0 2.243350 -1.341515 2.073691 11 1 0 2.190938 1.154695 2.189308 12 1 0 1.415982 2.386917 0.316963 13 1 0 1.531960 -2.397025 0.024115 14 6 0 1.994354 0.869640 -1.150437 15 1 0 1.453572 1.280137 -1.987180 16 1 0 3.010308 1.254342 -1.162345 17 6 0 2.017951 -0.694077 -1.218995 18 1 0 1.515331 -1.049838 -2.103796 19 1 0 3.047677 -1.038250 -1.232848 20 6 0 -0.335420 -0.734992 -0.125831 21 1 0 0.164447 -1.733882 0.202386 22 6 0 -0.334661 0.740626 -0.045298 23 1 0 0.041174 1.672034 0.473632 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2592945 0.7482502 0.5727109 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 807.4010650964 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.18D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\final project\Dielsalder_react_prod_ENDO_Qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999957 0.004798 -0.000326 0.007923 Ang= 1.06 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.284648569 A.U. after 14 cycles NFock= 14 Conv=0.77D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001718581 0.000963322 -0.002659094 2 8 0.000929488 -0.002057062 0.000125886 3 6 -0.005270893 0.007747167 0.016612891 4 6 -0.014410425 -0.005265428 0.030320365 5 8 0.001986215 0.001183385 -0.001593705 6 6 0.001098733 -0.000917909 -0.000849066 7 6 0.011586885 0.011201678 0.020874286 8 6 0.007854602 -0.007819352 0.041284783 9 6 0.000564750 -0.000229913 -0.001288167 10 1 -0.001707370 0.000019341 -0.000665667 11 1 -0.001370539 0.000343102 -0.000589305 12 1 0.000612222 -0.003399640 0.008516177 13 1 0.002598355 0.004157423 0.004202197 14 6 0.003690215 0.004605909 -0.000908543 15 1 0.000447774 0.000095430 -0.000338351 16 1 -0.000288975 0.000976992 0.000194017 17 6 -0.001148244 -0.003968806 0.000011157 18 1 0.000118383 -0.000358059 -0.000526383 19 1 -0.000814675 0.000371286 0.000485521 20 6 -0.010980881 -0.006177420 -0.017794273 21 1 -0.001739242 -0.012989950 -0.028818885 22 6 0.015676869 -0.007982788 -0.005376129 23 1 -0.011151826 0.019501290 -0.061219713 ------------------------------------------------------------------- Cartesian Forces: Max 0.061219713 RMS 0.012233243 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012262004 RMS 0.003087236 Search for a saddle point. Step number 14 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04163 -0.02404 0.00098 0.00143 0.00436 Eigenvalues --- 0.00743 0.01034 0.01368 0.01433 0.01641 Eigenvalues --- 0.01932 0.02056 0.02457 0.02603 0.02811 Eigenvalues --- 0.03067 0.03491 0.03589 0.03758 0.03883 Eigenvalues --- 0.04046 0.04353 0.04410 0.04747 0.05509 Eigenvalues --- 0.06673 0.06793 0.07830 0.08021 0.08570 Eigenvalues --- 0.11132 0.11997 0.12344 0.12504 0.12782 Eigenvalues --- 0.13255 0.15396 0.17226 0.19365 0.20449 Eigenvalues --- 0.22034 0.23684 0.24238 0.24775 0.25008 Eigenvalues --- 0.25387 0.26086 0.27661 0.28352 0.29630 Eigenvalues --- 0.30004 0.30219 0.30709 0.30842 0.31368 Eigenvalues --- 0.33447 0.34529 0.35590 0.35646 0.46072 Eigenvalues --- 0.56794 0.85404 0.866281000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R18 A59 A58 A55 D16 1 0.35286 -0.31934 -0.23774 0.22071 0.22005 D74 A57 D75 A56 D81 1 -0.17918 -0.16997 0.15998 -0.15880 -0.15864 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00310 -0.02622 0.03513 -0.04163 2 R2 0.00152 -0.01313 -0.01027 -0.02404 3 R3 -0.00036 0.00731 0.00501 0.00098 4 R4 0.03884 0.03444 0.00215 0.00143 5 R5 0.00385 -0.03832 0.00177 0.00436 6 R6 0.02973 0.13622 -0.00936 0.00743 7 R7 0.00934 -0.01888 0.00744 0.01034 8 R8 0.01949 -0.00792 -0.00186 0.01368 9 R9 0.01178 0.00006 -0.00889 0.01433 10 R10 0.00506 -0.00687 0.00395 0.01641 11 R11 0.01066 0.01877 0.00669 0.01932 12 R12 -0.23819 -0.00839 -0.00230 0.02056 13 R13 -0.12129 0.05286 0.00008 0.02457 14 R14 0.01469 -0.00873 0.00046 0.02603 15 R15 0.00511 -0.00443 0.00403 0.02811 16 R16 0.00355 0.00809 0.00138 0.03067 17 R17 -0.23627 -0.15411 0.00085 0.03491 18 R18 -0.14281 0.35286 0.00052 0.03589 19 R19 0.01153 0.00195 -0.00226 0.03758 20 R20 -0.22699 0.13771 0.00042 0.03883 21 R21 -0.17496 0.01439 0.00068 0.04046 22 R22 0.02179 0.00149 -0.00159 0.04353 23 R23 0.01721 0.00089 0.00191 0.04410 24 R24 -0.02239 0.01729 -0.00149 0.04747 25 R25 0.02155 0.00241 0.00005 0.05509 26 R26 0.01752 -0.00090 0.00467 0.06673 27 R27 -0.07242 -0.00222 0.00303 0.06793 28 R28 -0.04542 0.01573 -0.00089 0.07830 29 R29 -0.05476 -0.05085 0.00085 0.08021 30 A1 -0.03127 -0.00657 0.00039 0.08570 31 A2 0.01437 -0.00017 0.00332 0.11132 32 A3 0.01704 0.00693 -0.00093 0.11997 33 A4 -0.02958 -0.00176 0.00055 0.12344 34 A5 0.01802 -0.02862 -0.00050 0.12504 35 A6 0.01222 0.02589 0.00038 0.12782 36 A7 -0.02482 0.00172 -0.00122 0.13255 37 A8 -0.01018 -0.02320 0.00361 0.15396 38 A9 -0.00260 0.00933 0.00096 0.17226 39 A10 0.01297 0.01416 0.00278 0.19365 40 A11 -0.00343 0.00744 0.00432 0.20449 41 A12 -0.02832 -0.00797 0.00008 0.22034 42 A13 0.06858 -0.00058 0.00333 0.23684 43 A14 0.16524 -0.00437 0.00019 0.24238 44 A15 0.02047 -0.00479 0.00033 0.24775 45 A16 0.00534 -0.01036 -0.00220 0.25008 46 A17 -0.06787 0.01616 -0.00206 0.25387 47 A18 -0.11090 0.02045 0.00214 0.26086 48 A19 0.01006 -0.02288 0.00163 0.27661 49 A20 -0.02783 -0.01412 0.00276 0.28352 50 A21 0.07634 0.02832 -0.00021 0.29630 51 A22 0.19109 -0.09480 0.00129 0.30004 52 A23 0.00241 0.03278 0.00386 0.30219 53 A24 -0.00120 -0.08402 -0.00019 0.30709 54 A25 -0.05909 0.06097 0.00074 0.30842 55 A26 -0.11745 0.14052 0.00199 0.31368 56 A27 -0.00894 0.00413 0.00215 0.33447 57 A28 0.01169 -0.00170 0.00126 0.34529 58 A29 -0.00255 -0.00216 -0.00035 0.35590 59 A30 0.00261 -0.00589 -0.00004 0.35646 60 A31 0.00035 0.04253 -0.00173 0.46072 61 A32 -0.00042 -0.03715 -0.00227 0.56794 62 A33 -0.00573 -0.00464 -0.00161 0.85404 63 A34 0.00397 -0.00575 -0.00096 0.86628 64 A35 -0.00086 0.01199 0.000001000.00000 65 A36 0.00018 0.00203 0.000001000.00000 66 A37 -0.00279 -0.00093 0.000001000.00000 67 A38 0.00914 -0.00379 0.000001000.00000 68 A39 -0.00119 -0.00089 0.000001000.00000 69 A40 -0.00067 0.00571 0.000001000.00000 70 A41 -0.00439 -0.00234 0.000001000.00000 71 A42 -0.04420 -0.00242 0.000001000.00000 72 A43 -0.07777 -0.02611 0.000001000.00000 73 A44 -0.00693 0.02237 0.000001000.00000 74 A45 0.02509 0.02698 0.000001000.00000 75 A46 0.04453 -0.00749 0.000001000.00000 76 A47 -0.08470 -0.00373 0.000001000.00000 77 A48 0.08283 0.02717 0.000001000.00000 78 A49 -0.06036 -0.03055 0.000001000.00000 79 A50 0.02372 -0.04109 0.000001000.00000 80 A51 -0.02289 0.07038 0.000001000.00000 81 A52 0.00442 -0.05976 0.000001000.00000 82 A53 -0.08051 -0.09904 0.000001000.00000 83 A54 0.01288 -0.00261 0.000001000.00000 84 A55 0.01818 0.22071 0.000001000.00000 85 A56 -0.07608 -0.15880 0.000001000.00000 86 A57 0.10856 -0.16997 0.000001000.00000 87 A58 -0.05574 -0.23774 0.000001000.00000 88 A59 0.04199 -0.31934 0.000001000.00000 89 D1 0.02285 0.03126 0.000001000.00000 90 D2 0.01290 0.01835 0.000001000.00000 91 D3 -0.05484 0.07275 0.000001000.00000 92 D4 0.05512 0.02983 0.000001000.00000 93 D5 -0.02771 0.00267 0.000001000.00000 94 D6 -0.04387 0.08757 0.000001000.00000 95 D7 0.06609 0.04465 0.000001000.00000 96 D8 -0.01674 0.01749 0.000001000.00000 97 D9 -0.01268 0.02446 0.000001000.00000 98 D10 -0.00159 -0.04445 0.000001000.00000 99 D11 0.06878 -0.12159 0.000001000.00000 100 D12 0.00177 -0.02726 0.000001000.00000 101 D13 -0.10679 0.14271 0.000001000.00000 102 D14 0.05845 -0.04424 0.000001000.00000 103 D15 -0.00855 0.05008 0.000001000.00000 104 D16 -0.11712 0.22005 0.000001000.00000 105 D17 0.03931 0.02405 0.000001000.00000 106 D18 0.03582 0.03056 0.000001000.00000 107 D19 0.09013 0.01545 0.000001000.00000 108 D20 0.03767 0.01180 0.000001000.00000 109 D21 0.03427 0.01674 0.000001000.00000 110 D22 0.03079 0.02325 0.000001000.00000 111 D23 0.08510 0.00813 0.000001000.00000 112 D24 0.03264 0.00449 0.000001000.00000 113 D25 0.00101 0.00007 0.000001000.00000 114 D26 -0.00445 -0.00766 0.000001000.00000 115 D27 0.00581 0.00753 0.000001000.00000 116 D28 0.00036 -0.00020 0.000001000.00000 117 D29 -0.04102 -0.01681 0.000001000.00000 118 D30 -0.03767 -0.01640 0.000001000.00000 119 D31 -0.03607 -0.01110 0.000001000.00000 120 D32 -0.03140 -0.01718 0.000001000.00000 121 D33 -0.02804 -0.01678 0.000001000.00000 122 D34 -0.02645 -0.01148 0.000001000.00000 123 D35 -0.00792 -0.01211 0.000001000.00000 124 D36 -0.00456 -0.01171 0.000001000.00000 125 D37 -0.00296 -0.00640 0.000001000.00000 126 D38 0.07155 -0.00580 0.000001000.00000 127 D39 0.07490 -0.00539 0.000001000.00000 128 D40 0.07650 -0.00009 0.000001000.00000 129 D41 -0.02028 -0.05144 0.000001000.00000 130 D42 -0.17762 0.00615 0.000001000.00000 131 D43 -0.05259 0.02179 0.000001000.00000 132 D44 0.03331 -0.04892 0.000001000.00000 133 D45 -0.12403 0.00867 0.000001000.00000 134 D46 0.00100 0.02431 0.000001000.00000 135 D47 0.01259 -0.04875 0.000001000.00000 136 D48 -0.14476 0.00884 0.000001000.00000 137 D49 -0.01972 0.02448 0.000001000.00000 138 D50 -0.07674 0.00553 0.000001000.00000 139 D51 -0.13466 -0.00374 0.000001000.00000 140 D52 -0.02931 -0.07624 0.000001000.00000 141 D53 -0.02374 -0.06886 0.000001000.00000 142 D54 -0.03847 -0.06097 0.000001000.00000 143 D55 -0.03290 -0.05359 0.000001000.00000 144 D56 -0.07814 0.01937 0.000001000.00000 145 D57 -0.07256 0.02675 0.000001000.00000 146 D58 -0.01375 0.03169 0.000001000.00000 147 D59 -0.00818 0.03907 0.000001000.00000 148 D60 0.04246 0.02704 0.000001000.00000 149 D61 0.03727 0.04244 0.000001000.00000 150 D62 0.03619 0.06086 0.000001000.00000 151 D63 0.03636 0.01105 0.000001000.00000 152 D64 0.03116 0.02644 0.000001000.00000 153 D65 0.03008 0.04486 0.000001000.00000 154 D66 -0.00267 -0.03276 0.000001000.00000 155 D67 -0.00786 -0.01737 0.000001000.00000 156 D68 -0.00894 0.00105 0.000001000.00000 157 D69 -0.12508 0.01414 0.000001000.00000 158 D70 -0.13027 0.02953 0.000001000.00000 159 D71 -0.13135 0.04795 0.000001000.00000 160 D72 -0.02297 0.10345 0.000001000.00000 161 D73 0.04553 0.00999 0.000001000.00000 162 D74 0.21423 -0.17918 0.000001000.00000 163 D75 -0.08776 0.15998 0.000001000.00000 164 D76 -0.01927 0.06652 0.000001000.00000 165 D77 0.14944 -0.12264 0.000001000.00000 166 D78 -0.04804 0.12413 0.000001000.00000 167 D79 0.02045 0.03067 0.000001000.00000 168 D80 0.18916 -0.15850 0.000001000.00000 169 D81 0.09896 -0.15864 0.000001000.00000 170 D82 0.20860 -0.13222 0.000001000.00000 171 D83 0.00211 -0.03316 0.000001000.00000 172 D84 -0.00220 -0.03356 0.000001000.00000 173 D85 -0.00885 -0.03331 0.000001000.00000 174 D86 -0.00340 0.00193 0.000001000.00000 175 D87 -0.00771 0.00153 0.000001000.00000 176 D88 -0.01436 0.00178 0.000001000.00000 177 D89 0.00176 0.00359 0.000001000.00000 178 D90 -0.00255 0.00319 0.000001000.00000 179 D91 -0.00920 0.00344 0.000001000.00000 180 D92 0.09441 -0.03589 0.000001000.00000 181 D93 0.17595 -0.02792 0.000001000.00000 182 D94 0.01790 -0.04026 0.000001000.00000 183 D95 -0.02767 0.02771 0.000001000.00000 184 D96 0.04850 -0.08514 0.000001000.00000 185 D97 0.00293 -0.01717 0.000001000.00000 186 D98 -0.08215 0.10611 0.000001000.00000 187 D99 -0.11066 0.11577 0.000001000.00000 188 D100 0.08938 -0.09544 0.000001000.00000 189 D101 0.11585 -0.10703 0.000001000.00000 190 D102 -0.01066 0.08392 0.000001000.00000 191 D103 0.00017 0.08923 0.000001000.00000 192 D104 -0.02604 0.10647 0.000001000.00000 193 D105 -0.01521 0.11179 0.000001000.00000 194 D106 -0.13096 0.13962 0.000001000.00000 195 D107 -0.20857 0.14505 0.000001000.00000 RFO step: Lambda0=2.001915961D-02 Lambda=-2.93514843D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.450 Iteration 1 RMS(Cart)= 0.02325791 RMS(Int)= 0.00122789 Iteration 2 RMS(Cart)= 0.00088788 RMS(Int)= 0.00078635 Iteration 3 RMS(Cart)= 0.00000157 RMS(Int)= 0.00078635 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00078635 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28822 -0.00134 0.00000 0.00385 0.00385 2.29206 R2 2.29401 -0.00224 0.00000 -0.00069 -0.00069 2.29333 R3 2.65542 -0.00059 0.00000 -0.00965 -0.00940 2.64602 R4 2.66959 0.00044 0.00000 0.00160 0.00135 2.67095 R5 2.63573 0.00083 0.00000 0.01835 0.01873 2.65446 R6 2.69604 0.00754 0.00000 -0.03307 -0.03307 2.66296 R7 2.82163 -0.00092 0.00000 -0.00411 -0.00412 2.81751 R8 2.47503 -0.00292 0.00000 -0.00186 -0.00180 2.47324 R9 2.02333 -0.00040 0.00000 0.00029 0.00029 2.02362 R10 2.04262 0.00002 0.00000 0.00074 0.00207 2.04469 R11 2.90852 0.00180 0.00000 -0.00313 -0.00359 2.90493 R12 3.42136 0.00704 0.00000 0.00003 -0.00174 3.41961 R13 2.42434 0.00544 0.00000 0.05976 0.05827 2.48261 R14 2.83092 0.00058 0.00000 -0.00424 -0.00418 2.82674 R15 2.04388 -0.00060 0.00000 -0.00096 -0.00178 2.04210 R16 2.90140 0.00167 0.00000 0.00082 0.00113 2.90253 R17 3.32786 0.00189 0.00000 0.09098 0.08973 3.41759 R18 2.57106 0.01226 0.00000 -0.10426 -0.10393 2.46713 R19 2.02422 -0.00043 0.00000 -0.00068 -0.00068 2.02355 R20 2.94318 0.00782 0.00000 -0.00618 -0.00542 2.93777 R21 2.89173 0.00544 0.00000 0.06250 0.06265 2.95439 R22 2.03626 -0.00055 0.00000 -0.00110 -0.00110 2.03516 R23 2.05303 -0.00058 0.00000 -0.00033 -0.00033 2.05270 R24 2.95817 0.00069 0.00000 -0.00301 -0.00322 2.95495 R25 2.03711 -0.00057 0.00000 -0.00175 -0.00175 2.03536 R26 2.05188 -0.00056 0.00000 0.00070 0.00070 2.05258 R27 2.20003 0.00291 0.00000 -0.02918 -0.02757 2.17246 R28 2.79266 -0.00093 0.00000 0.00276 0.00257 2.79524 R29 2.13636 0.00101 0.00000 0.01458 0.01747 2.15384 A1 2.13028 0.00051 0.00000 -0.00074 -0.00050 2.12977 A2 2.31530 0.00042 0.00000 -0.00209 -0.00185 2.31345 A3 1.83751 -0.00093 0.00000 0.00262 0.00203 1.83954 A4 2.12789 0.00097 0.00000 -0.00092 -0.00094 2.12695 A5 2.30808 -0.00051 0.00000 0.01250 0.01250 2.32058 A6 1.84523 -0.00065 0.00000 -0.01006 -0.01034 1.83489 A7 1.98000 0.00130 0.00000 0.00200 0.00201 1.98201 A8 2.02651 -0.00045 0.00000 0.01105 0.01068 2.03719 A9 2.09191 0.00007 0.00000 -0.00518 -0.00504 2.08687 A10 2.16389 0.00041 0.00000 -0.00535 -0.00520 2.15870 A11 1.93415 -0.00019 0.00000 -0.00649 -0.00594 1.92821 A12 1.95946 0.00070 0.00000 0.00905 0.00948 1.96894 A13 1.81875 -0.00002 0.00000 0.00442 0.00411 1.82286 A14 1.89642 -0.00309 0.00000 -0.05792 -0.05752 1.83890 A15 1.92187 0.00032 0.00000 0.01370 0.01298 1.93485 A16 2.05606 -0.00058 0.00000 -0.01502 -0.01577 2.04029 A17 1.76732 -0.00018 0.00000 -0.00527 -0.00459 1.76273 A18 2.26359 0.00156 0.00000 0.03383 0.03235 2.29593 A19 1.90105 -0.00030 0.00000 0.01755 0.01752 1.91857 A20 1.96360 0.00022 0.00000 0.01168 0.01109 1.97469 A21 1.82420 0.00011 0.00000 -0.01785 -0.01800 1.80620 A22 1.83117 -0.00529 0.00000 0.00364 0.00327 1.83444 A23 1.96083 0.00107 0.00000 -0.01134 -0.01118 1.94965 A24 2.01447 -0.00230 0.00000 0.02614 0.02542 2.03989 A25 1.79528 0.00115 0.00000 -0.02767 -0.02666 1.76861 A26 2.33401 0.00460 0.00000 -0.04405 -0.04494 2.28907 A27 2.04811 0.00101 0.00000 -0.00030 -0.00061 2.04751 A28 2.15551 -0.00060 0.00000 -0.00098 -0.00086 2.15465 A29 2.07883 -0.00037 0.00000 0.00178 0.00189 2.08072 A30 1.90016 0.00001 0.00000 0.00125 0.00093 1.90109 A31 1.89445 0.00125 0.00000 -0.01569 -0.01552 1.87893 A32 1.91636 -0.00141 0.00000 0.01438 0.01452 1.93088 A33 1.90277 -0.00025 0.00000 -0.00008 -0.00009 1.90268 A34 1.93275 0.00006 0.00000 0.00051 0.00032 1.93308 A35 1.91680 0.00037 0.00000 -0.00079 -0.00067 1.91613 A36 1.94987 0.00010 0.00000 -0.00502 -0.00577 1.94411 A37 1.90705 0.00015 0.00000 -0.00201 -0.00159 1.90546 A38 1.85441 -0.00020 0.00000 0.00805 0.00804 1.86244 A39 1.93755 -0.00034 0.00000 -0.00478 -0.00511 1.93244 A40 1.90868 0.00042 0.00000 0.00440 0.00514 1.91382 A41 1.90402 -0.00012 0.00000 0.00001 -0.00010 1.90392 A42 2.47055 -0.00123 0.00000 0.01327 0.01251 2.48306 A43 1.69086 -0.00091 0.00000 -0.00625 -0.00416 1.68671 A44 1.88880 0.00303 0.00000 -0.01219 -0.01165 1.87714 A45 0.78319 0.00014 0.00000 0.02604 0.02630 0.80949 A46 1.89903 -0.00122 0.00000 0.00069 0.00098 1.90000 A47 3.57966 0.00212 0.00000 -0.01844 -0.01581 3.56385 A48 2.76979 -0.00238 0.00000 -0.07662 -0.07809 2.69171 A49 1.66356 0.00051 0.00000 -0.01623 -0.01752 1.64604 A50 2.37847 -0.00219 0.00000 -0.05570 -0.05729 2.32119 A51 2.49553 0.00312 0.00000 -0.01736 -0.01632 2.47920 A52 1.86808 -0.00283 0.00000 0.02044 0.02008 1.88815 A53 1.64560 0.00028 0.00000 0.05514 0.05571 1.70131 A54 1.91425 0.00006 0.00000 -0.00396 -0.00465 1.90960 A55 0.88286 0.00506 0.00000 -0.08152 -0.08053 0.80233 A56 3.51368 -0.00255 0.00000 0.07558 0.07579 3.58946 A57 2.71937 -0.00692 0.00000 0.04232 0.04120 2.76057 A58 1.56172 -0.00494 0.00000 0.09795 0.09899 1.66070 A59 2.24650 -0.00932 0.00000 0.10360 0.10328 2.34978 D1 3.06423 0.00084 0.00000 -0.01605 -0.01599 3.04824 D2 -0.06416 0.00038 0.00000 -0.00145 -0.00146 -0.06561 D3 -0.17397 0.00345 0.00000 0.00455 0.00552 -0.16845 D4 -0.26342 -0.00230 0.00000 -0.08042 -0.08161 -0.34502 D5 -3.03321 0.00008 0.00000 -0.00380 -0.00352 -3.03673 D6 2.95240 0.00397 0.00000 -0.01225 -0.01118 2.94122 D7 2.86295 -0.00177 0.00000 -0.09722 -0.09831 2.76464 D8 0.09316 0.00060 0.00000 -0.02060 -0.02022 0.07294 D9 -3.07498 0.00190 0.00000 -0.00110 -0.00077 -3.07575 D10 0.00674 -0.00097 0.00000 0.02232 0.02229 0.02903 D11 0.11494 -0.00613 0.00000 0.00335 0.00290 0.11785 D12 3.12443 -0.00209 0.00000 -0.00665 -0.00684 3.11759 D13 0.40506 0.00483 0.00000 -0.04897 -0.04804 0.35701 D14 -2.95798 -0.00290 0.00000 -0.02270 -0.02304 -2.98102 D15 0.05150 0.00113 0.00000 -0.03271 -0.03279 0.01872 D16 -2.66787 0.00806 0.00000 -0.07503 -0.07399 -2.74186 D17 3.02959 0.00069 0.00000 0.00509 0.00542 3.03501 D18 0.87249 -0.00010 0.00000 -0.01454 -0.01407 0.85842 D19 -1.02543 -0.00016 0.00000 -0.01443 -0.01481 -1.04024 D20 -1.74687 0.00053 0.00000 -0.00510 -0.00416 -1.75103 D21 -0.06882 -0.00011 0.00000 -0.00753 -0.00745 -0.07627 D22 -2.22592 -0.00090 0.00000 -0.02716 -0.02694 -2.25286 D23 2.15934 -0.00096 0.00000 -0.02705 -0.02768 2.13167 D24 1.43791 -0.00027 0.00000 -0.01772 -0.01703 1.42087 D25 0.00075 -0.00002 0.00000 0.00091 0.00096 0.00171 D26 -3.09928 -0.00081 0.00000 -0.01346 -0.01368 -3.11296 D27 3.09718 0.00081 0.00000 0.01414 0.01444 3.11162 D28 -0.00285 0.00002 0.00000 -0.00023 -0.00019 -0.00305 D29 -0.82678 0.00049 0.00000 0.00665 0.00645 -0.82033 D30 -2.97770 0.00075 0.00000 0.01756 0.01790 -2.95980 D31 1.25355 0.00092 0.00000 0.01417 0.01443 1.26798 D32 -2.99074 -0.00001 0.00000 -0.00158 -0.00256 -2.99329 D33 1.14153 0.00025 0.00000 0.00932 0.00889 1.15043 D34 -0.91041 0.00042 0.00000 0.00594 0.00542 -0.90498 D35 1.10365 0.00062 0.00000 0.01232 0.01226 1.11590 D36 -1.04726 0.00088 0.00000 0.02323 0.02370 -1.02356 D37 -3.09920 0.00106 0.00000 0.01984 0.02023 -3.07897 D38 1.65344 -0.00218 0.00000 -0.04319 -0.04468 1.60876 D39 -0.49748 -0.00192 0.00000 -0.03228 -0.03323 -0.53071 D40 -2.54942 -0.00175 0.00000 -0.03567 -0.03670 -2.58612 D41 -1.91010 -0.00332 0.00000 -0.02118 -0.02162 -1.93172 D42 -1.78408 0.00479 0.00000 0.09564 0.09577 -1.68831 D43 0.94814 0.00047 0.00000 -0.01403 -0.01369 0.93444 D44 0.24064 -0.00397 0.00000 -0.03584 -0.03615 0.20449 D45 0.36666 0.00415 0.00000 0.08098 0.08123 0.44790 D46 3.09888 -0.00017 0.00000 -0.02870 -0.02823 3.07065 D47 2.33666 -0.00401 0.00000 -0.03057 -0.03162 2.30504 D48 2.46268 0.00410 0.00000 0.08625 0.08577 2.54845 D49 -1.08829 -0.00022 0.00000 -0.02342 -0.02369 -1.11198 D50 1.57028 0.00344 0.00000 0.07325 0.07332 1.64360 D51 -0.92791 0.00502 0.00000 0.10383 0.10496 -0.82296 D52 -3.07485 -0.00191 0.00000 0.02315 0.02289 -3.05195 D53 0.02708 -0.00116 0.00000 0.03680 0.03682 0.06390 D54 -0.88886 -0.00058 0.00000 0.02993 0.02983 -0.85903 D55 2.21306 0.00017 0.00000 0.04358 0.04376 2.25683 D56 1.04613 0.00092 0.00000 -0.00695 -0.00621 1.03992 D57 -2.13513 0.00167 0.00000 0.00670 0.00772 -2.12741 D58 1.76783 0.00034 0.00000 -0.02564 -0.02732 1.74051 D59 -1.41343 0.00109 0.00000 -0.01199 -0.01339 -1.42682 D60 2.94774 -0.00075 0.00000 -0.02471 -0.02463 2.92311 D61 -1.26634 -0.00033 0.00000 -0.03307 -0.03299 -1.29933 D62 0.82916 0.00005 0.00000 -0.03504 -0.03477 0.79440 D63 -1.18247 -0.00015 0.00000 -0.00121 -0.00146 -1.18393 D64 0.88664 0.00028 0.00000 -0.00957 -0.00982 0.87682 D65 2.98214 0.00065 0.00000 -0.01153 -0.01160 2.97054 D66 0.99475 -0.00159 0.00000 0.00605 0.00601 1.00076 D67 3.06386 -0.00117 0.00000 -0.00231 -0.00234 3.06151 D68 -1.12382 -0.00079 0.00000 -0.00428 -0.00412 -1.12795 D69 0.47910 0.00250 0.00000 0.02500 0.02523 0.50433 D70 2.54822 0.00292 0.00000 0.01664 0.01687 2.56509 D71 -1.63947 0.00330 0.00000 0.01468 0.01509 -1.62437 D72 2.05412 0.00451 0.00000 -0.02023 -0.02069 2.03343 D73 -0.95331 0.00053 0.00000 -0.01110 -0.01195 -0.96526 D74 1.67593 -0.00842 0.00000 0.02444 0.02471 1.70064 D75 -0.03333 0.00610 0.00000 -0.04453 -0.04443 -0.07776 D76 -3.04076 0.00212 0.00000 -0.03540 -0.03569 -3.07645 D77 -0.41152 -0.00682 0.00000 0.00013 0.00097 -0.41055 D78 -2.17495 0.00527 0.00000 -0.02576 -0.02571 -2.20066 D79 1.10080 0.00129 0.00000 -0.01663 -0.01697 1.08383 D80 -2.55315 -0.00765 0.00000 0.01890 0.01969 -2.53346 D81 -1.65684 -0.00638 0.00000 0.03495 0.03591 -1.62093 D82 0.84635 -0.00829 0.00000 -0.00847 -0.00729 0.83905 D83 -0.00460 -0.00084 0.00000 0.01956 0.01922 0.01461 D84 2.12891 -0.00083 0.00000 0.01002 0.00958 2.13849 D85 -2.05252 -0.00091 0.00000 0.00988 0.00955 -2.04296 D86 -2.10350 0.00003 0.00000 0.00835 0.00830 -2.09520 D87 0.03001 0.00004 0.00000 -0.00118 -0.00134 0.02868 D88 2.13177 -0.00004 0.00000 -0.00132 -0.00136 2.13041 D89 2.07725 0.00006 0.00000 0.00865 0.00864 2.08589 D90 -2.07242 0.00007 0.00000 -0.00089 -0.00100 -2.07342 D91 0.02934 -0.00001 0.00000 -0.00103 -0.00103 0.02831 D92 3.06279 -0.00517 0.00000 -0.07143 -0.07023 2.99256 D93 2.73275 -0.00755 0.00000 -0.11915 -0.11430 2.61845 D94 -0.09215 -0.00107 0.00000 0.03341 0.03349 -0.05866 D95 2.96512 0.00184 0.00000 0.02522 0.02550 2.99061 D96 -3.04969 -0.00302 0.00000 0.02498 0.02489 -3.02480 D97 0.00758 -0.00011 0.00000 0.01679 0.01689 0.02448 D98 -3.11581 0.00472 0.00000 0.00882 0.00856 -3.10725 D99 -3.03558 0.00595 0.00000 0.02165 0.02178 -3.01380 D100 3.06915 -0.00512 0.00000 -0.01324 -0.01213 3.05701 D101 2.97961 -0.00614 0.00000 -0.02307 -0.02272 2.95689 D102 0.05881 0.00216 0.00000 -0.05556 -0.05581 0.00300 D103 -0.01998 0.00182 0.00000 -0.06211 -0.06267 -0.08265 D104 0.13691 0.00332 0.00000 -0.06288 -0.06313 0.07378 D105 0.05812 0.00297 0.00000 -0.06943 -0.06999 -0.01187 D106 -2.91678 0.00650 0.00000 -0.01949 -0.02077 -2.93754 D107 -2.58943 0.00864 0.00000 0.00494 0.00704 -2.58238 Item Value Threshold Converged? Maximum Force 0.012262 0.000450 NO RMS Force 0.003087 0.000300 NO Maximum Displacement 0.136664 0.001800 NO RMS Displacement 0.023256 0.001200 NO Predicted change in Energy=-1.157882D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.109420 0.862153 -0.813919 2 8 0 0.222569 5.405076 -0.892902 3 6 0 0.676943 4.296694 -0.698478 4 6 0 0.624602 1.950921 -0.671378 5 8 0 -0.105698 3.141819 -0.818195 6 6 0 4.394978 3.708939 -1.354888 7 6 0 3.691865 4.389225 -0.229805 8 6 0 3.632027 1.724352 -0.247447 9 6 0 4.365836 2.400501 -1.361851 10 1 0 4.912174 4.295380 -2.086546 11 1 0 4.855752 1.803101 -2.103294 12 1 0 3.758839 0.653593 -0.319274 13 1 0 3.868540 5.456196 -0.262896 14 6 0 4.024687 2.251044 1.140920 15 1 0 3.315278 1.888398 1.865536 16 1 0 5.007426 1.853724 1.378167 17 6 0 4.070664 3.814055 1.144509 18 1 0 3.404528 4.213183 1.890857 19 1 0 5.082066 4.149295 1.355368 20 6 0 1.973891 3.839005 -0.372662 21 1 0 2.538080 4.776972 -0.724120 22 6 0 1.946439 2.360444 -0.405245 23 1 0 2.468962 1.407568 -0.748830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.545019 0.000000 3 C 3.483028 1.213576 0.000000 4 C 1.212909 3.484521 2.346513 0.000000 5 O 2.289797 2.288160 1.400213 1.404681 0.000000 6 C 5.173281 4.527617 3.821009 4.215868 4.567904 7 C 5.061160 3.675278 3.052535 3.943147 4.040261 8 C 3.670564 5.058533 3.943716 3.045596 4.038014 9 C 4.558928 5.139460 4.200422 3.830888 4.565055 10 H 6.039294 4.964737 4.456895 5.087480 5.302683 11 H 5.007548 5.992134 5.064974 4.469325 5.297134 12 H 3.688689 5.950702 4.786864 3.410349 4.623293 13 H 5.961530 3.700355 3.423517 4.793427 4.632415 14 C 4.591266 5.342327 4.333066 3.864593 4.657434 15 H 4.302346 5.435151 4.397144 3.698591 4.525103 16 H 5.457006 6.376890 5.388288 4.839342 5.712025 17 C 5.314190 4.635755 3.891899 4.317876 4.663272 18 H 5.422448 4.392583 3.761828 4.405776 4.561630 19 H 6.343368 5.499675 4.862625 5.367451 5.714218 20 C 3.540142 2.406316 1.413403 2.339801 2.238137 21 H 4.607847 2.405118 1.922278 3.413318 3.110005 22 C 2.405521 3.532609 2.333811 1.409180 2.234355 23 H 2.422633 4.587714 3.400135 1.924291 3.105046 6 7 8 9 10 6 C 0.000000 7 C 1.490963 0.000000 8 C 2.397312 2.665604 0.000000 9 C 1.308780 2.385537 1.495844 0.000000 10 H 1.070854 2.223837 3.410461 2.101008 0.000000 11 H 2.098724 3.398917 2.224381 1.070814 2.492974 12 H 3.288208 3.737304 1.080632 2.122994 4.209044 13 H 2.126615 1.082006 3.739364 3.285160 2.400493 14 C 2.914041 2.561539 1.535953 2.530333 3.922179 15 H 3.853732 3.284267 2.142881 3.432484 4.895160 16 H 3.359540 3.277964 2.133327 2.866758 4.239693 17 C 2.522541 1.537221 2.548883 2.892594 3.373356 18 H 3.430760 2.147268 3.289131 3.845782 4.254350 19 H 2.830458 2.122027 3.248381 3.309765 3.449200 20 C 2.615979 1.809581 2.690140 2.961282 3.432082 21 H 2.233077 1.313741 3.277564 3.065127 2.779291 22 C 2.952220 2.682022 1.808513 2.601957 3.919991 23 H 3.061560 3.264224 1.305549 2.227071 4.012260 11 12 13 14 15 11 H 0.000000 12 H 2.388999 0.000000 13 H 4.207940 4.804187 0.000000 14 C 3.378794 2.180526 3.502583 0.000000 15 H 4.258162 2.548506 4.191122 1.076959 0.000000 16 H 3.485131 2.424993 4.119218 1.086244 1.761277 17 C 3.899811 3.496916 2.172158 1.563692 2.190581 18 H 4.885467 4.204866 2.529633 2.190204 2.326635 19 H 4.185473 4.095765 2.408197 2.183437 2.914356 20 C 3.930028 3.651814 2.493402 3.003052 3.257870 21 H 4.014677 4.319306 1.563393 3.474002 3.956541 22 C 3.414396 2.491089 3.646700 2.592626 2.693138 23 H 2.772686 1.554599 4.311188 2.588994 2.789688 16 17 18 19 20 16 H 0.000000 17 C 2.185182 0.000000 18 H 2.898134 1.077068 0.000000 19 H 2.296898 1.086178 1.762091 0.000000 20 C 4.026050 2.588221 2.703747 3.569751 0.000000 21 H 4.366081 2.601499 2.811885 3.345163 1.149614 22 C 3.578682 3.004505 3.291010 4.016454 1.479175 23 H 3.341702 3.455628 3.964178 4.332786 2.509679 21 22 23 21 H 0.000000 22 C 2.508252 0.000000 23 H 3.370204 1.139760 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.190745 2.274061 0.030797 2 8 0 -2.195698 -2.270954 0.034233 3 6 0 -1.688228 -1.171630 -0.047792 4 6 0 -1.682281 1.174841 -0.034985 5 8 0 -2.453491 0.000948 -0.053413 6 6 0 1.851120 -0.690943 1.309438 7 6 0 1.358134 -1.334270 0.058012 8 6 0 1.355376 1.330611 0.120042 9 6 0 1.850320 0.617520 1.338270 10 1 0 2.207671 -1.302485 2.112940 11 1 0 2.204593 1.189808 2.171108 12 1 0 1.490146 2.396414 0.236946 13 1 0 1.501588 -2.405847 0.101371 14 6 0 1.991309 0.816837 -1.180257 15 1 0 1.439739 1.209537 -2.017753 16 1 0 3.009763 1.192492 -1.219737 17 6 0 2.002332 -0.746571 -1.207953 18 1 0 1.480393 -1.116048 -2.074637 19 1 0 3.027639 -1.104306 -1.231512 20 6 0 -0.343228 -0.742292 -0.113780 21 1 0 0.123426 -1.700162 0.317881 22 6 0 -0.343419 0.735750 -0.055900 23 1 0 0.125904 1.669042 0.399902 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2550842 0.7469486 0.5719661 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 806.7947377077 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.16D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\final project\Dielsalder_react_prod_ENDO_Qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999957 0.007877 -0.001026 0.004732 Ang= 1.06 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.285884837 A.U. after 16 cycles NFock= 16 Conv=0.78D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001552934 0.001540396 -0.001854248 2 8 0.001510047 -0.002524617 -0.000817015 3 6 -0.012634540 0.008827538 0.021870686 4 6 -0.013178753 -0.005990789 0.021323505 5 8 0.001045491 -0.000781573 -0.001758620 6 6 0.001679295 -0.000027080 -0.000903846 7 6 0.007046364 0.010703869 0.030399113 8 6 0.009607675 -0.007294414 0.029365982 9 6 0.002202789 -0.002255063 -0.000960581 10 1 -0.001425895 -0.000144493 -0.000590528 11 1 -0.001165504 -0.000015671 -0.000520643 12 1 0.000434525 -0.003879431 0.006349135 13 1 0.000477923 0.002513779 0.005435374 14 6 0.001485512 0.004440199 -0.001584145 15 1 0.000230015 -0.000069771 -0.000001081 16 1 -0.000499036 0.000625814 -0.000079727 17 6 0.002063792 -0.003521018 -0.000485832 18 1 0.000144610 0.000280395 -0.000459315 19 1 -0.000358497 -0.000570899 0.000835962 20 6 0.007032389 -0.001205381 -0.011047972 21 1 -0.006433333 -0.015669428 -0.041343436 22 6 0.006845361 0.001555049 -0.008931938 23 1 -0.007663164 0.013462589 -0.044240831 ------------------------------------------------------------------- Cartesian Forces: Max 0.044240831 RMS 0.010866645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009873649 RMS 0.002768203 Search for a saddle point. Step number 15 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04045 -0.03271 0.00132 0.00201 0.00426 Eigenvalues --- 0.00869 0.01090 0.01365 0.01444 0.01671 Eigenvalues --- 0.01947 0.02093 0.02508 0.02600 0.02805 Eigenvalues --- 0.03075 0.03486 0.03577 0.03826 0.03894 Eigenvalues --- 0.04053 0.04366 0.04411 0.04744 0.05503 Eigenvalues --- 0.06655 0.06784 0.07830 0.08020 0.08566 Eigenvalues --- 0.11189 0.11999 0.12339 0.12490 0.12772 Eigenvalues --- 0.13237 0.15446 0.17183 0.19319 0.20352 Eigenvalues --- 0.22028 0.23654 0.24098 0.24696 0.24949 Eigenvalues --- 0.25336 0.26007 0.27546 0.28320 0.29629 Eigenvalues --- 0.30002 0.30204 0.30708 0.30842 0.31373 Eigenvalues --- 0.33434 0.34530 0.35590 0.35646 0.46067 Eigenvalues --- 0.56787 0.85404 0.866271000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R18 A59 D16 A58 A55 1 0.32788 -0.30471 0.23433 -0.22765 0.20541 D74 A57 D80 D81 A56 1 -0.18530 -0.17812 -0.16920 -0.16345 -0.16037 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00176 -0.02427 0.01713 -0.04045 2 R2 0.00150 -0.00330 -0.02926 -0.03271 3 R3 0.00142 0.01094 -0.00027 0.00132 4 R4 0.03477 -0.02797 0.00089 0.00201 5 R5 -0.00281 -0.02783 0.00231 0.00426 6 R6 0.03401 0.12697 -0.00303 0.00869 7 R7 0.00951 -0.02937 0.00629 0.01090 8 R8 0.01765 -0.00777 -0.00202 0.01365 9 R9 0.01022 0.00004 -0.00707 0.01444 10 R10 -0.00193 0.00206 -0.00366 0.01671 11 R11 0.01111 0.01840 0.00514 0.01947 12 R12 -0.21602 0.04651 -0.00358 0.02093 13 R13 -0.13972 -0.05984 0.00044 0.02508 14 R14 0.01373 0.00872 0.00043 0.02600 15 R15 0.00437 -0.00278 0.00312 0.02805 16 R16 0.00063 0.00115 0.00102 0.03075 17 R17 -0.24976 -0.15429 0.00069 0.03486 18 R18 -0.11802 0.32788 0.00059 0.03577 19 R19 0.01024 0.00192 -0.00065 0.03826 20 R20 -0.21939 0.12558 -0.00024 0.03894 21 R21 -0.18276 -0.02147 0.00025 0.04053 22 R22 0.01931 0.00029 -0.00033 0.04366 23 R23 0.01511 0.00258 0.00148 0.04411 24 R24 -0.02055 0.01137 -0.00113 0.04744 25 R25 0.01925 0.00241 0.00085 0.05503 26 R26 0.01513 -0.00137 0.00337 0.06655 27 R27 -0.06124 0.03721 0.00273 0.06784 28 R28 -0.03764 0.00981 -0.00073 0.07830 29 R29 -0.05317 -0.08203 0.00073 0.08020 30 A1 -0.02834 -0.00214 -0.00034 0.08566 31 A2 0.01193 0.01240 0.00002 0.11189 32 A3 0.01677 -0.00852 -0.00047 0.11999 33 A4 -0.02576 -0.00567 0.00115 0.12339 34 A5 0.01243 -0.02572 -0.00026 0.12490 35 A6 0.01342 0.02797 -0.00226 0.12772 36 A7 -0.02267 0.00102 0.00015 0.13237 37 A8 -0.01173 -0.03316 -0.00068 0.15446 38 A9 -0.00094 0.01617 0.00239 0.17183 39 A10 0.01270 0.01729 0.00170 0.19319 40 A11 -0.00550 0.01631 0.00286 0.20352 41 A12 -0.02670 0.00004 0.00019 0.22028 42 A13 0.07109 -0.00869 0.00436 0.23654 43 A14 0.17165 0.02414 0.00026 0.24098 44 A15 0.01774 -0.01958 -0.00187 0.24696 45 A16 0.01535 0.01897 -0.00369 0.24949 46 A17 -0.07576 -0.00813 -0.00059 0.25336 47 A18 -0.11811 -0.02672 0.00286 0.26007 48 A19 0.00146 -0.02122 0.00147 0.27546 49 A20 -0.02304 -0.01203 0.00248 0.28320 50 A21 0.08426 0.02212 -0.00031 0.29629 51 A22 0.18432 -0.10037 0.00120 0.30002 52 A23 0.00435 0.03240 0.00302 0.30204 53 A24 -0.00816 -0.07700 -0.00019 0.30708 54 A25 -0.05897 0.05726 0.00211 0.30842 55 A26 -0.10476 0.14422 0.00458 0.31373 56 A27 -0.00828 0.02317 0.00518 0.33434 57 A28 0.01074 -0.01180 0.00025 0.34530 58 A29 -0.00243 -0.01119 0.00012 0.35590 59 A30 0.00321 -0.00630 -0.00016 0.35646 60 A31 0.00403 0.04895 0.00063 0.46067 61 A32 -0.00574 -0.04609 -0.00184 0.56787 62 A33 -0.00527 -0.00490 -0.00068 0.85404 63 A34 0.00386 0.00069 -0.00128 0.86627 64 A35 -0.00009 0.00930 0.000001000.00000 65 A36 0.00363 0.02418 0.000001000.00000 66 A37 -0.00335 0.00132 0.000001000.00000 67 A38 0.00605 -0.02520 0.000001000.00000 68 A39 0.00095 -0.00389 0.000001000.00000 69 A40 -0.00380 0.00275 0.000001000.00000 70 A41 -0.00346 -0.00023 0.000001000.00000 71 A42 -0.04105 -0.05118 0.000001000.00000 72 A43 -0.07179 -0.01227 0.000001000.00000 73 A44 -0.00687 0.06191 0.000001000.00000 74 A45 0.01053 -0.04294 0.000001000.00000 75 A46 0.03788 -0.00548 0.000001000.00000 76 A47 -0.07866 0.04964 0.000001000.00000 77 A48 0.08935 0.07415 0.000001000.00000 78 A49 -0.04175 0.04269 0.000001000.00000 79 A50 0.04631 0.05691 0.000001000.00000 80 A51 -0.02116 0.08979 0.000001000.00000 81 A52 0.00019 -0.08524 0.000001000.00000 82 A53 -0.08552 -0.07514 0.000001000.00000 83 A54 0.01423 0.00087 0.000001000.00000 84 A55 0.03340 0.20541 0.000001000.00000 85 A56 -0.08532 -0.16037 0.000001000.00000 86 A57 0.07671 -0.17812 0.000001000.00000 87 A58 -0.07809 -0.22765 0.000001000.00000 88 A59 0.01809 -0.30471 0.000001000.00000 89 D1 0.02243 0.05483 0.000001000.00000 90 D2 0.01045 -0.00172 0.000001000.00000 91 D3 -0.07267 0.01286 0.000001000.00000 92 D4 0.06709 0.04954 0.000001000.00000 93 D5 -0.02226 -0.02461 0.000001000.00000 94 D6 -0.05980 0.07754 0.000001000.00000 95 D7 0.07996 0.11422 0.000001000.00000 96 D8 -0.00939 0.04007 0.000001000.00000 97 D9 -0.00855 0.04762 0.000001000.00000 98 D10 -0.00575 -0.03582 0.000001000.00000 99 D11 0.07562 -0.09541 0.000001000.00000 100 D12 0.00126 -0.03978 0.000001000.00000 101 D13 -0.07546 0.13835 0.000001000.00000 102 D14 0.07355 0.00057 0.000001000.00000 103 D15 -0.00081 0.05621 0.000001000.00000 104 D16 -0.07752 0.23433 0.000001000.00000 105 D17 0.03268 -0.00477 0.000001000.00000 106 D18 0.03349 0.00842 0.000001000.00000 107 D19 0.09475 0.02247 0.000001000.00000 108 D20 0.04065 0.02144 0.000001000.00000 109 D21 0.03137 -0.01553 0.000001000.00000 110 D22 0.03217 -0.00234 0.000001000.00000 111 D23 0.09344 0.01171 0.000001000.00000 112 D24 0.03934 0.01068 0.000001000.00000 113 D25 0.00020 -0.00346 0.000001000.00000 114 D26 -0.00093 -0.01087 0.000001000.00000 115 D27 0.00128 0.00770 0.000001000.00000 116 D28 0.00016 0.00029 0.000001000.00000 117 D29 -0.03717 0.00362 0.000001000.00000 118 D30 -0.03847 -0.00841 0.000001000.00000 119 D31 -0.03596 0.00505 0.000001000.00000 120 D32 -0.02353 -0.00280 0.000001000.00000 121 D33 -0.02484 -0.01483 0.000001000.00000 122 D34 -0.02233 -0.00137 0.000001000.00000 123 D35 -0.00530 -0.01059 0.000001000.00000 124 D36 -0.00661 -0.02262 0.000001000.00000 125 D37 -0.00410 -0.00916 0.000001000.00000 126 D38 0.08348 0.01070 0.000001000.00000 127 D39 0.08218 -0.00133 0.000001000.00000 128 D40 0.08469 0.01213 0.000001000.00000 129 D41 0.00494 -0.00813 0.000001000.00000 130 D42 -0.18999 -0.04866 0.000001000.00000 131 D43 -0.05016 0.03571 0.000001000.00000 132 D44 0.06182 0.01807 0.000001000.00000 133 D45 -0.13310 -0.02247 0.000001000.00000 134 D46 0.00673 0.06191 0.000001000.00000 135 D47 0.03862 -0.00195 0.000001000.00000 136 D48 -0.15631 -0.04248 0.000001000.00000 137 D49 -0.01647 0.04189 0.000001000.00000 138 D50 -0.08795 -0.04285 0.000001000.00000 139 D51 -0.15300 -0.04412 0.000001000.00000 140 D52 -0.03103 -0.06517 0.000001000.00000 141 D53 -0.02973 -0.05813 0.000001000.00000 142 D54 -0.04147 -0.04804 0.000001000.00000 143 D55 -0.04017 -0.04100 0.000001000.00000 144 D56 -0.07404 0.02528 0.000001000.00000 145 D57 -0.07274 0.03232 0.000001000.00000 146 D58 -0.00679 0.04610 0.000001000.00000 147 D59 -0.00549 0.05314 0.000001000.00000 148 D60 0.04353 0.01828 0.000001000.00000 149 D61 0.04126 0.03636 0.000001000.00000 150 D62 0.04028 0.05102 0.000001000.00000 151 D63 0.03098 0.00627 0.000001000.00000 152 D64 0.02871 0.02436 0.000001000.00000 153 D65 0.02773 0.03901 0.000001000.00000 154 D66 -0.01356 -0.03296 0.000001000.00000 155 D67 -0.01583 -0.01487 0.000001000.00000 156 D68 -0.01680 -0.00022 0.000001000.00000 157 D69 -0.13191 0.01548 0.000001000.00000 158 D70 -0.13418 0.03356 0.000001000.00000 159 D71 -0.13516 0.04821 0.000001000.00000 160 D72 -0.02659 0.08084 0.000001000.00000 161 D73 0.04904 0.02886 0.000001000.00000 162 D74 0.19485 -0.18530 0.000001000.00000 163 D75 -0.08560 0.13636 0.000001000.00000 164 D76 -0.00997 0.08438 0.000001000.00000 165 D77 0.13583 -0.12979 0.000001000.00000 166 D78 -0.04418 0.09695 0.000001000.00000 167 D79 0.03145 0.04496 0.000001000.00000 168 D80 0.17726 -0.16920 0.000001000.00000 169 D81 0.08172 -0.16345 0.000001000.00000 170 D82 0.19473 -0.14306 0.000001000.00000 171 D83 -0.00195 -0.04935 0.000001000.00000 172 D84 -0.00307 -0.03376 0.000001000.00000 173 D85 -0.00924 -0.03474 0.000001000.00000 174 D86 -0.00473 -0.01115 0.000001000.00000 175 D87 -0.00585 0.00444 0.000001000.00000 176 D88 -0.01202 0.00346 0.000001000.00000 177 D89 -0.00057 -0.01154 0.000001000.00000 178 D90 -0.00170 0.00405 0.000001000.00000 179 D91 -0.00786 0.00307 0.000001000.00000 180 D92 0.11115 0.01479 0.000001000.00000 181 D93 0.18210 0.01285 0.000001000.00000 182 D94 0.00766 -0.06105 0.000001000.00000 183 D95 -0.04353 -0.01435 0.000001000.00000 184 D96 0.05124 -0.07335 0.000001000.00000 185 D97 0.00005 -0.02665 0.000001000.00000 186 D98 -0.08942 0.06465 0.000001000.00000 187 D99 -0.11533 0.06490 0.000001000.00000 188 D100 0.09268 -0.06342 0.000001000.00000 189 D101 0.12046 -0.08225 0.000001000.00000 190 D102 0.00323 0.12148 0.000001000.00000 191 D103 0.01577 0.12833 0.000001000.00000 192 D104 -0.00665 0.13442 0.000001000.00000 193 D105 0.00589 0.14128 0.000001000.00000 194 D106 -0.12928 0.13347 0.000001000.00000 195 D107 -0.20837 0.13059 0.000001000.00000 RFO step: Lambda0=6.277029429D-03 Lambda=-5.07650971D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.557 Iteration 1 RMS(Cart)= 0.02287790 RMS(Int)= 0.00180982 Iteration 2 RMS(Cart)= 0.00119829 RMS(Int)= 0.00118038 Iteration 3 RMS(Cart)= 0.00000533 RMS(Int)= 0.00118037 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00118037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29206 -0.00182 0.00000 -0.00102 -0.00102 2.29104 R2 2.29333 -0.00274 0.00000 -0.00978 -0.00978 2.28354 R3 2.64602 0.00066 0.00000 -0.00745 -0.00722 2.63880 R4 2.67095 0.00716 0.00000 0.05558 0.05538 2.72633 R5 2.65446 -0.00031 0.00000 0.00150 0.00182 2.65629 R6 2.66296 0.00787 0.00000 -0.00328 -0.00329 2.65967 R7 2.81751 0.00124 0.00000 0.00438 0.00425 2.82176 R8 2.47324 -0.00140 0.00000 -0.00232 -0.00205 2.47118 R9 2.02362 -0.00036 0.00000 0.00013 0.00013 2.02375 R10 2.04469 -0.00122 0.00000 -0.00730 -0.00600 2.03870 R11 2.90493 0.00140 0.00000 -0.00028 -0.00048 2.90445 R12 3.41961 0.00365 0.00000 -0.03751 -0.04022 3.37939 R13 2.48261 0.00838 0.00000 0.12775 0.12516 2.60777 R14 2.82674 -0.00059 0.00000 -0.01782 -0.01745 2.80929 R15 2.04210 -0.00015 0.00000 -0.00057 -0.00067 2.04142 R16 2.90253 0.00138 0.00000 0.00706 0.00714 2.90967 R17 3.41759 0.00439 0.00000 0.06192 0.06233 3.47993 R18 2.46713 0.00987 0.00000 -0.02262 -0.02239 2.44474 R19 2.02355 -0.00016 0.00000 -0.00028 -0.00028 2.02327 R20 2.93777 0.00640 0.00000 0.01601 0.01627 2.95404 R21 2.95439 0.00576 0.00000 0.07312 0.07340 3.02779 R22 2.03516 -0.00013 0.00000 0.00037 0.00037 2.03553 R23 2.05270 -0.00070 0.00000 -0.00172 -0.00172 2.05098 R24 2.95495 0.00067 0.00000 0.00497 0.00485 2.95980 R25 2.03536 -0.00030 0.00000 -0.00102 -0.00102 2.03434 R26 2.05258 -0.00035 0.00000 0.00073 0.00073 2.05331 R27 2.17246 0.00093 0.00000 -0.04653 -0.04268 2.12978 R28 2.79524 -0.00157 0.00000 0.00529 0.00490 2.80014 R29 2.15384 0.00242 0.00000 0.02131 0.02183 2.17566 A1 2.12977 0.00025 0.00000 -0.00365 -0.00373 2.12605 A2 2.31345 -0.00024 0.00000 -0.01041 -0.01047 2.30298 A3 1.83954 -0.00004 0.00000 0.01275 0.01191 1.85144 A4 2.12695 0.00053 0.00000 0.00277 0.00277 2.12972 A5 2.32058 -0.00041 0.00000 0.00410 0.00410 2.32468 A6 1.83489 -0.00018 0.00000 -0.00593 -0.00623 1.82867 A7 1.98201 0.00086 0.00000 0.00286 0.00282 1.98483 A8 2.03719 0.00046 0.00000 0.01488 0.01433 2.05152 A9 2.08687 -0.00022 0.00000 -0.00882 -0.00856 2.07831 A10 2.15870 -0.00021 0.00000 -0.00587 -0.00560 2.15310 A11 1.92821 -0.00005 0.00000 -0.00913 -0.00846 1.91975 A12 1.96894 0.00004 0.00000 0.00026 0.00078 1.96972 A13 1.82286 0.00030 0.00000 0.00860 0.00837 1.83123 A14 1.83890 -0.00339 0.00000 -0.05785 -0.05712 1.78178 A15 1.93485 0.00060 0.00000 0.01961 0.01874 1.95360 A16 2.04029 -0.00147 0.00000 -0.03377 -0.03515 2.00515 A17 1.76273 0.00058 0.00000 0.01502 0.01604 1.77876 A18 2.29593 0.00276 0.00000 0.05349 0.05165 2.34758 A19 1.91857 -0.00053 0.00000 0.00866 0.00884 1.92740 A20 1.97469 0.00018 0.00000 0.00613 0.00596 1.98065 A21 1.80620 0.00081 0.00000 -0.00510 -0.00553 1.80067 A22 1.83444 -0.00316 0.00000 0.00034 -0.00012 1.83431 A23 1.94965 0.00112 0.00000 -0.00423 -0.00438 1.94527 A24 2.03989 -0.00151 0.00000 0.00917 0.00899 2.04888 A25 1.76861 -0.00007 0.00000 -0.01571 -0.01508 1.75353 A26 2.28907 0.00261 0.00000 -0.02260 -0.02239 2.26669 A27 2.04751 -0.00044 0.00000 -0.01385 -0.01394 2.03356 A28 2.15465 0.00037 0.00000 0.00670 0.00672 2.16137 A29 2.08072 0.00009 0.00000 0.00739 0.00742 2.08814 A30 1.90109 -0.00009 0.00000 0.00093 0.00078 1.90187 A31 1.87893 0.00015 0.00000 -0.01325 -0.01311 1.86582 A32 1.93088 0.00024 0.00000 0.01523 0.01521 1.94609 A33 1.90268 0.00002 0.00000 0.00006 0.00003 1.90272 A34 1.93308 -0.00060 0.00000 -0.00528 -0.00544 1.92764 A35 1.91613 0.00030 0.00000 0.00192 0.00213 1.91826 A36 1.94411 -0.00125 0.00000 -0.02033 -0.02078 1.92333 A37 1.90546 -0.00008 0.00000 -0.00336 -0.00321 1.90225 A38 1.86244 0.00113 0.00000 0.02204 0.02204 1.88449 A39 1.93244 0.00018 0.00000 -0.00067 -0.00131 1.93113 A40 1.91382 0.00042 0.00000 0.00542 0.00629 1.92011 A41 1.90392 -0.00036 0.00000 -0.00210 -0.00219 1.90173 A42 2.48306 0.00132 0.00000 0.04415 0.04247 2.52553 A43 1.68671 -0.00018 0.00000 -0.01011 -0.00778 1.67892 A44 1.87714 -0.00034 0.00000 -0.03634 -0.03556 1.84159 A45 0.80949 0.00260 0.00000 0.07075 0.07193 0.88143 A46 1.90000 -0.00033 0.00000 -0.00078 -0.00023 1.89977 A47 3.56385 -0.00052 0.00000 -0.04645 -0.04334 3.52051 A48 2.69171 -0.00400 0.00000 -0.08584 -0.09047 2.60123 A49 1.64604 -0.00221 0.00000 -0.06629 -0.06769 1.57834 A50 2.32119 -0.00578 0.00000 -0.11274 -0.11332 2.20786 A51 2.47920 0.00090 0.00000 -0.02126 -0.02044 2.45877 A52 1.88815 -0.00025 0.00000 0.02886 0.02869 1.91684 A53 1.70131 -0.00081 0.00000 0.01142 0.01195 1.71326 A54 1.90960 -0.00033 0.00000 -0.00544 -0.00628 1.90332 A55 0.80233 0.00311 0.00000 -0.03213 -0.03193 0.77040 A56 3.58946 -0.00106 0.00000 0.04028 0.04064 3.63010 A57 2.76057 -0.00375 0.00000 0.02988 0.02998 2.79055 A58 1.66070 -0.00321 0.00000 0.04180 0.04205 1.70275 A59 2.34978 -0.00657 0.00000 0.03613 0.03603 2.38581 D1 3.04824 -0.00032 0.00000 -0.02839 -0.02856 3.01968 D2 -0.06561 0.00081 0.00000 0.01420 0.01398 -0.05164 D3 -0.16845 0.00444 0.00000 0.05597 0.05891 -0.10954 D4 -0.34502 -0.00323 0.00000 -0.06544 -0.06930 -0.41433 D5 -3.03673 0.00077 0.00000 0.02040 0.02117 -3.01556 D6 2.94122 0.00315 0.00000 0.00718 0.01052 2.95174 D7 2.76464 -0.00452 0.00000 -0.11423 -0.11770 2.64695 D8 0.07294 -0.00052 0.00000 -0.02838 -0.02722 0.04572 D9 -3.07575 0.00063 0.00000 -0.01742 -0.01744 -3.09320 D10 0.02903 -0.00068 0.00000 0.00546 0.00510 0.03413 D11 0.11785 -0.00466 0.00000 -0.02076 -0.02056 0.09728 D12 3.11759 -0.00111 0.00000 0.00489 0.00483 3.12242 D13 0.35701 0.00265 0.00000 -0.02499 -0.02514 0.33187 D14 -2.98102 -0.00318 0.00000 -0.04723 -0.04670 -3.02772 D15 0.01872 0.00038 0.00000 -0.02158 -0.02130 -0.00258 D16 -2.74186 0.00413 0.00000 -0.05146 -0.05128 -2.79313 D17 3.03501 0.00146 0.00000 0.02632 0.02644 3.06145 D18 0.85842 0.00068 0.00000 0.00734 0.00771 0.86612 D19 -1.04024 -0.00017 0.00000 -0.01479 -0.01584 -1.05608 D20 -1.75103 0.00045 0.00000 -0.00682 -0.00531 -1.75634 D21 -0.07627 0.00054 0.00000 0.01974 0.01974 -0.05653 D22 -2.25286 -0.00024 0.00000 0.00076 0.00100 -2.25186 D23 2.13167 -0.00110 0.00000 -0.02137 -0.02254 2.10913 D24 1.42087 -0.00047 0.00000 -0.01340 -0.01201 1.40886 D25 0.00171 0.00023 0.00000 0.00396 0.00417 0.00588 D26 -3.11296 -0.00084 0.00000 -0.00663 -0.00668 -3.11964 D27 3.11162 0.00120 0.00000 0.01081 0.01115 3.12277 D28 -0.00305 0.00013 0.00000 0.00021 0.00030 -0.00275 D29 -0.82033 -0.00021 0.00000 -0.01000 -0.01032 -0.83065 D30 -2.95980 0.00046 0.00000 0.00664 0.00689 -2.95290 D31 1.26798 0.00030 0.00000 -0.00127 -0.00108 1.26690 D32 -2.99329 -0.00063 0.00000 -0.01329 -0.01434 -3.00763 D33 1.15043 0.00004 0.00000 0.00335 0.00287 1.15330 D34 -0.90498 -0.00012 0.00000 -0.00456 -0.00510 -0.91008 D35 1.11590 0.00046 0.00000 0.00783 0.00814 1.12405 D36 -1.02356 0.00112 0.00000 0.02447 0.02536 -0.99820 D37 -3.07897 0.00096 0.00000 0.01656 0.01739 -3.06158 D38 1.60876 -0.00279 0.00000 -0.04391 -0.04590 1.56286 D39 -0.53071 -0.00212 0.00000 -0.02727 -0.02869 -0.55939 D40 -2.58612 -0.00229 0.00000 -0.03517 -0.03666 -2.62277 D41 -1.93172 -0.00428 0.00000 -0.05014 -0.05163 -1.98335 D42 -1.68831 0.00578 0.00000 0.10238 0.10193 -1.58638 D43 0.93444 -0.00058 0.00000 -0.01746 -0.01613 0.91831 D44 0.20449 -0.00504 0.00000 -0.07646 -0.07756 0.12692 D45 0.44790 0.00502 0.00000 0.07605 0.07600 0.52389 D46 3.07065 -0.00134 0.00000 -0.04378 -0.04207 3.02858 D47 2.30504 -0.00465 0.00000 -0.05929 -0.06198 2.24306 D48 2.54845 0.00541 0.00000 0.09322 0.09158 2.64003 D49 -1.11198 -0.00095 0.00000 -0.02662 -0.02648 -1.13846 D50 1.64360 0.00450 0.00000 0.08251 0.08181 1.72541 D51 -0.82296 0.00613 0.00000 0.10112 0.10262 -0.72034 D52 -3.05195 -0.00178 0.00000 0.00200 0.00175 -3.05020 D53 0.06390 -0.00075 0.00000 0.01214 0.01212 0.07603 D54 -0.85903 -0.00059 0.00000 0.00782 0.00752 -0.85151 D55 2.25683 0.00044 0.00000 0.01796 0.01789 2.27472 D56 1.03992 -0.00017 0.00000 -0.01064 -0.01054 1.02938 D57 -2.12741 0.00086 0.00000 -0.00051 -0.00017 -2.12757 D58 1.74051 -0.00012 0.00000 -0.02134 -0.02179 1.71872 D59 -1.42682 0.00091 0.00000 -0.01120 -0.01142 -1.43824 D60 2.92311 -0.00014 0.00000 -0.00928 -0.00936 2.91374 D61 -1.29933 -0.00007 0.00000 -0.01609 -0.01616 -1.31548 D62 0.79440 0.00052 0.00000 -0.01304 -0.01290 0.78149 D63 -1.18393 0.00018 0.00000 0.00372 0.00367 -1.18027 D64 0.87682 0.00024 0.00000 -0.00309 -0.00313 0.87369 D65 2.97054 0.00083 0.00000 -0.00005 0.00012 2.97067 D66 1.00076 -0.00109 0.00000 0.00262 0.00279 1.00354 D67 3.06151 -0.00103 0.00000 -0.00420 -0.00401 3.05751 D68 -1.12795 -0.00044 0.00000 -0.00115 -0.00076 -1.12871 D69 0.50433 0.00194 0.00000 0.01594 0.01598 0.52032 D70 2.56509 0.00200 0.00000 0.00912 0.00919 2.57428 D71 -1.62437 0.00259 0.00000 0.01217 0.01244 -1.61193 D72 2.03343 0.00334 0.00000 0.01020 0.00981 2.04324 D73 -0.96526 -0.00025 0.00000 -0.01728 -0.01719 -0.98245 D74 1.70064 -0.00602 0.00000 0.00598 0.00589 1.70653 D75 -0.07776 0.00431 0.00000 -0.00235 -0.00259 -0.08035 D76 -3.07645 0.00072 0.00000 -0.02983 -0.02959 -3.10604 D77 -0.41055 -0.00506 0.00000 -0.00657 -0.00650 -0.41705 D78 -2.20066 0.00379 0.00000 0.00920 0.00885 -2.19181 D79 1.08383 0.00020 0.00000 -0.01828 -0.01815 1.06568 D80 -2.53346 -0.00557 0.00000 0.00498 0.00494 -2.52852 D81 -1.62093 -0.00520 0.00000 0.01062 0.01095 -1.60997 D82 0.83905 -0.00636 0.00000 -0.01052 -0.01011 0.82895 D83 0.01461 0.00025 0.00000 0.02301 0.02279 0.03740 D84 2.13849 -0.00059 0.00000 0.00430 0.00391 2.14240 D85 -2.04296 -0.00065 0.00000 0.00477 0.00443 -2.03854 D86 -2.09520 0.00060 0.00000 0.01520 0.01527 -2.07993 D87 0.02868 -0.00024 0.00000 -0.00351 -0.00360 0.02507 D88 2.13041 -0.00030 0.00000 -0.00304 -0.00309 2.12732 D89 2.08589 0.00076 0.00000 0.01725 0.01733 2.10322 D90 -2.07342 -0.00007 0.00000 -0.00146 -0.00155 -2.07497 D91 0.02831 -0.00014 0.00000 -0.00099 -0.00103 0.02728 D92 2.99256 -0.00582 0.00000 -0.08347 -0.07761 2.91494 D93 2.61845 -0.00710 0.00000 -0.09996 -0.09344 2.52501 D94 -0.05866 0.00017 0.00000 0.03262 0.03141 -0.02724 D95 2.99061 0.00260 0.00000 0.04690 0.04609 3.03671 D96 -3.02480 -0.00247 0.00000 -0.00003 -0.00105 -3.02584 D97 0.02448 -0.00005 0.00000 0.01425 0.01363 0.03810 D98 -3.10725 0.00497 0.00000 0.04435 0.04321 -3.06404 D99 -3.01380 0.00618 0.00000 0.05808 0.05679 -2.95701 D100 3.05701 -0.00489 0.00000 -0.03953 -0.03765 3.01936 D101 2.95689 -0.00572 0.00000 -0.04173 -0.04181 2.91508 D102 0.00300 -0.00014 0.00000 -0.05471 -0.05323 -0.05023 D103 -0.08265 -0.00043 0.00000 -0.06044 -0.05934 -0.14199 D104 0.07378 0.00060 0.00000 -0.05306 -0.05310 0.02068 D105 -0.01187 0.00031 0.00000 -0.05879 -0.05921 -0.07108 D106 -2.93754 0.00534 0.00000 0.00848 0.00814 -2.92940 D107 -2.58238 0.00670 0.00000 0.02345 0.02380 -2.55858 Item Value Threshold Converged? Maximum Force 0.009874 0.000450 NO RMS Force 0.002768 0.000300 NO Maximum Displacement 0.179379 0.001800 NO RMS Displacement 0.022570 0.001200 NO Predicted change in Energy=-1.408189D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.119148 0.869063 -0.839982 2 8 0 0.181828 5.405695 -0.839745 3 6 0 0.647868 4.306406 -0.653743 4 6 0 0.625619 1.960529 -0.691591 5 8 0 -0.119192 3.148138 -0.794962 6 6 0 4.403898 3.691081 -1.346087 7 6 0 3.697683 4.378978 -0.224595 8 6 0 3.649373 1.717705 -0.254163 9 6 0 4.385058 2.383610 -1.361121 10 1 0 4.914636 4.281204 -2.079423 11 1 0 4.873822 1.788833 -2.105216 12 1 0 3.772804 0.645978 -0.310379 13 1 0 3.857166 5.444167 -0.286394 14 6 0 4.021015 2.255079 1.140069 15 1 0 3.299088 1.899683 1.856156 16 1 0 4.995232 1.845262 1.386844 17 6 0 4.081478 3.820102 1.154762 18 1 0 3.408275 4.219036 1.894060 19 1 0 5.091240 4.151131 1.381519 20 6 0 1.991376 3.863823 -0.369978 21 1 0 2.511171 4.757329 -0.819043 22 6 0 1.941153 2.383933 -0.425164 23 1 0 2.490128 1.424875 -0.748196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.537065 0.000000 3 C 3.482751 1.208399 0.000000 4 C 1.212366 3.476790 2.346287 0.000000 5 O 2.291945 2.277978 1.396391 1.405647 0.000000 6 C 5.155483 4.584993 3.868556 4.206966 4.588776 7 C 5.050160 3.714000 3.080716 3.937582 4.050781 8 C 3.677753 5.095885 3.983726 3.064865 4.067024 9 C 4.556690 5.203074 4.261938 3.841959 4.603619 10 H 6.014617 5.020035 4.498723 5.070234 5.317246 11 H 5.005368 6.057881 5.128707 4.480518 5.338039 12 H 3.698573 5.985837 4.825128 3.431929 4.652231 13 H 5.933870 3.716960 3.424769 4.768942 4.619720 14 C 4.589793 5.346531 4.336337 3.869166 4.656524 15 H 4.294574 5.410852 4.372743 3.693529 4.502412 16 H 5.448662 6.387742 5.396369 4.840113 5.710963 17 C 5.328010 4.658265 3.911120 4.337048 4.679593 18 H 5.432832 4.392244 3.757497 4.419233 4.562970 19 H 6.358359 5.532654 4.889781 5.388718 5.735125 20 C 3.562966 2.423327 1.442711 2.364583 2.268770 21 H 4.565175 2.417984 1.924202 3.375446 3.083648 22 C 2.405536 3.521100 2.328247 1.407438 2.228403 23 H 2.436986 4.602561 3.421413 1.940754 3.127359 6 7 8 9 10 6 C 0.000000 7 C 1.493213 0.000000 8 C 2.378196 2.661875 0.000000 9 C 1.307693 2.397013 1.486612 0.000000 10 H 1.070925 2.220568 3.391753 2.096968 0.000000 11 H 2.101346 3.410116 2.220524 1.070667 2.492839 12 H 3.277747 3.734741 1.080276 2.120915 4.200972 13 H 2.120182 1.078833 3.732389 3.286444 2.384465 14 C 2.896493 2.545151 1.539731 2.530810 3.907540 15 H 3.831980 3.261182 2.146920 3.429925 4.875492 16 H 3.350468 3.271099 2.126150 2.865911 4.237372 17 C 2.524846 1.536966 2.567461 2.912960 3.371457 18 H 3.430533 2.144304 3.306002 3.862525 4.249889 19 H 2.850248 2.138578 3.267414 3.338397 3.467885 20 C 2.608235 1.788296 2.714441 2.983808 3.412016 21 H 2.235414 1.379974 3.294526 3.072433 2.755339 22 C 2.936298 2.665677 1.841499 2.617000 3.895871 23 H 3.025835 3.234049 1.293703 2.210341 3.976055 11 12 13 14 15 11 H 0.000000 12 H 2.395787 0.000000 13 H 4.207513 4.798990 0.000000 14 C 3.387704 2.180508 3.497417 0.000000 15 H 4.264334 2.547559 4.179155 1.077156 0.000000 16 H 3.494626 2.411054 4.128806 1.085333 1.760715 17 C 3.921903 3.509556 2.182850 1.566259 2.189086 18 H 4.903869 4.214165 2.541029 2.191137 2.322231 19 H 4.217231 4.109366 2.444752 2.190592 2.916523 20 C 3.952863 3.678528 2.446558 2.997955 3.244015 21 H 4.006036 4.330550 1.602237 3.518380 3.992950 22 C 3.431802 2.527570 3.613225 2.606220 2.698687 23 H 2.766941 1.563208 4.270452 2.568734 2.768124 16 17 18 19 20 16 H 0.000000 17 C 2.188333 0.000000 18 H 2.900088 1.076528 0.000000 19 H 2.307873 1.086562 1.760591 0.000000 20 C 4.022955 2.587522 2.694374 3.572036 0.000000 21 H 4.417763 2.690755 2.907832 3.444808 1.127030 22 C 3.591788 3.023200 3.301341 4.038581 1.481770 23 H 3.318232 3.448297 3.953713 4.328272 2.517990 21 22 23 21 H 0.000000 22 C 2.472462 0.000000 23 H 3.333273 1.151311 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.157762 2.296583 0.018933 2 8 0 -2.253244 -2.239380 0.048625 3 6 0 -1.723231 -1.158201 -0.053190 4 6 0 -1.670785 1.187381 -0.029594 5 8 0 -2.462601 0.026365 -0.059788 6 6 0 1.861408 -0.661159 1.313936 7 6 0 1.349214 -1.336722 0.084726 8 6 0 1.388495 1.324847 0.094121 9 6 0 1.885423 0.646300 1.319948 10 1 0 2.208406 -1.260345 2.130911 11 1 0 2.249895 1.232137 2.138656 12 1 0 1.536577 2.392394 0.167672 13 1 0 1.457691 -2.405934 0.179060 14 6 0 1.990435 0.761004 -1.206079 15 1 0 1.424664 1.132816 -2.043888 16 1 0 3.006972 1.135579 -1.271611 17 6 0 1.998333 -0.805233 -1.203074 18 1 0 1.458559 -1.189155 -2.051698 19 1 0 3.020467 -1.172029 -1.239397 20 6 0 -0.335968 -0.763560 -0.087470 21 1 0 0.061501 -1.669185 0.452955 22 6 0 -0.344172 0.717674 -0.048446 23 1 0 0.169211 1.661210 0.365915 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2568872 0.7400120 0.5685856 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 805.3924311390 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.23D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\final project\Dielsalder_react_prod_ENDO_Qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999943 0.008688 -0.001604 0.005963 Ang= 1.22 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.300111986 A.U. after 16 cycles NFock= 16 Conv=0.43D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000954735 0.002357346 -0.002046811 2 8 0.001974199 -0.003529182 0.000136537 3 6 -0.012144075 0.007335009 0.030153995 4 6 -0.007007927 -0.006338644 0.021852698 5 8 0.001612351 0.002861612 -0.002646919 6 6 0.001289252 0.003957333 -0.001337738 7 6 0.005857522 0.003233068 0.048187311 8 6 0.008312451 -0.008845958 0.027663407 9 6 0.002744618 -0.001139144 -0.000900938 10 1 -0.000996532 0.000075967 -0.000575388 11 1 -0.000935142 0.000122947 -0.000392578 12 1 -0.000325410 -0.004061529 0.006040007 13 1 -0.001259124 0.003578788 0.006690439 14 6 0.000230773 0.004227299 -0.000690160 15 1 0.000456875 -0.000684258 -0.000141908 16 1 -0.000131328 0.000542426 0.000349442 17 6 0.006700010 -0.005028738 -0.002486870 18 1 0.000149073 0.000300605 -0.000270752 19 1 0.000095832 -0.001541686 0.000839139 20 6 0.019700073 0.008625656 -0.014709034 21 1 -0.021819905 -0.021694627 -0.062752321 22 6 0.001846998 0.001022423 -0.017475698 23 1 -0.007305317 0.014623288 -0.035485862 ------------------------------------------------------------------- Cartesian Forces: Max 0.062752321 RMS 0.013536803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015754378 RMS 0.003414429 Search for a saddle point. Step number 16 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04009 -0.03846 0.00130 0.00216 0.00438 Eigenvalues --- 0.00851 0.01136 0.01368 0.01509 0.01663 Eigenvalues --- 0.01954 0.02102 0.02504 0.02604 0.02796 Eigenvalues --- 0.03076 0.03510 0.03579 0.03867 0.03890 Eigenvalues --- 0.04067 0.04383 0.04482 0.04749 0.05562 Eigenvalues --- 0.06679 0.06812 0.07831 0.08019 0.08576 Eigenvalues --- 0.11305 0.12001 0.12345 0.12484 0.12780 Eigenvalues --- 0.13253 0.15540 0.17184 0.19369 0.20305 Eigenvalues --- 0.22028 0.23682 0.24032 0.24714 0.24921 Eigenvalues --- 0.25359 0.25977 0.27463 0.28328 0.29629 Eigenvalues --- 0.30003 0.30200 0.30707 0.30860 0.31393 Eigenvalues --- 0.33444 0.34515 0.35590 0.35646 0.46055 Eigenvalues --- 0.56788 0.85407 0.866251000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R13 A50 D7 R18 A59 1 0.25343 -0.23075 -0.20935 -0.20098 0.20012 D16 A49 A45 D105 A58 1 -0.18670 -0.17644 0.16964 -0.16136 0.15619 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00162 0.01143 0.01834 -0.04009 2 R2 0.00316 -0.00674 0.04167 -0.03846 3 R3 0.00028 -0.03758 -0.00016 0.00130 4 R4 0.01864 0.06610 0.00046 0.00216 5 R5 -0.00565 0.03254 0.00203 0.00438 6 R6 0.02851 -0.09425 -0.00263 0.00851 7 R7 0.00649 0.01559 0.00440 0.01136 8 R8 0.01293 0.00531 -0.00102 0.01368 9 R9 0.00822 0.00099 -0.00665 0.01509 10 R10 -0.00716 -0.00533 -0.00324 0.01663 11 R11 0.01002 -0.00407 0.00446 0.01954 12 R12 -0.18056 -0.13962 -0.00360 0.02102 13 R13 -0.17027 0.25343 0.00031 0.02504 14 R14 0.01336 -0.00854 0.00037 0.02604 15 R15 0.00224 0.00039 0.00175 0.02796 16 R16 -0.00343 0.00447 0.00084 0.03076 17 R17 -0.24405 0.12770 0.00084 0.03510 18 R18 -0.11993 -0.20098 0.00007 0.03579 19 R19 0.00832 -0.00190 -0.00082 0.03867 20 R20 -0.21630 -0.06756 -0.00006 0.03890 21 R21 -0.18556 0.10777 0.00038 0.04067 22 R22 0.01550 0.00028 0.00037 0.04383 23 R23 0.01254 -0.00182 -0.00120 0.04482 24 R24 -0.02001 -0.00377 0.00092 0.04749 25 R25 0.01574 -0.00153 0.00063 0.05562 26 R26 0.01206 0.00150 0.00265 0.06679 27 R27 -0.04912 -0.07298 0.00183 0.06812 28 R28 -0.02451 -0.00085 -0.00056 0.07831 29 R29 -0.04978 0.06795 0.00065 0.08019 30 A1 -0.02395 0.00225 -0.00026 0.08576 31 A2 0.01011 -0.03003 0.00027 0.11305 32 A3 0.01514 0.02208 -0.00013 0.12001 33 A4 -0.02207 -0.00490 0.00122 0.12345 34 A5 0.00829 0.02781 -0.00076 0.12484 35 A6 0.01374 -0.02180 -0.00171 0.12780 36 A7 -0.01969 -0.00224 0.00014 0.13253 37 A8 -0.01273 0.02343 0.00172 0.15540 38 A9 0.00114 -0.01235 0.00046 0.17184 39 A10 0.01157 -0.01117 0.00285 0.19369 40 A11 -0.00771 -0.02506 0.00126 0.20305 41 A12 -0.02116 -0.01006 -0.00069 0.22028 42 A13 0.07524 0.01539 0.00170 0.23682 43 A14 0.17134 -0.07457 0.00143 0.24032 44 A15 0.01467 0.03417 -0.00086 0.24714 45 A16 0.02934 -0.06561 -0.00144 0.24921 46 A17 -0.09134 0.05286 -0.00047 0.25359 47 A18 -0.12912 0.10302 0.00149 0.25977 48 A19 -0.00464 0.02334 0.00086 0.27463 49 A20 -0.01520 0.00154 0.00094 0.28328 50 A21 0.09140 -0.02195 -0.00004 0.29629 51 A22 0.17826 0.06128 0.00102 0.30003 52 A23 0.00370 -0.02969 0.00328 0.30200 53 A24 -0.00911 0.04816 -0.00019 0.30707 54 A25 -0.06610 -0.02301 0.00069 0.30860 55 A26 -0.10418 -0.08514 0.00080 0.31393 56 A27 -0.00508 -0.03008 0.00152 0.33444 57 A28 0.00791 0.01645 0.00077 0.34515 58 A29 -0.00285 0.01369 0.00004 0.35590 59 A30 0.00393 0.00569 -0.00001 0.35646 60 A31 0.00600 -0.03953 -0.00011 0.46055 61 A32 -0.01040 0.03483 -0.00188 0.56788 62 A33 -0.00468 0.00161 -0.00150 0.85407 63 A34 0.00533 -0.00264 -0.00313 0.86625 64 A35 -0.00013 -0.00146 0.000001000.00000 65 A36 0.00863 -0.03751 0.000001000.00000 66 A37 -0.00325 -0.00453 0.000001000.00000 67 A38 0.00076 0.04177 0.000001000.00000 68 A39 0.00256 -0.00432 0.000001000.00000 69 A40 -0.00676 0.00765 0.000001000.00000 70 A41 -0.00207 -0.00172 0.000001000.00000 71 A42 -0.03971 0.06718 0.000001000.00000 72 A43 -0.06417 -0.06536 0.000001000.00000 73 A44 -0.00349 -0.07216 0.000001000.00000 74 A45 -0.01430 0.16964 0.000001000.00000 75 A46 0.02992 0.01410 0.000001000.00000 76 A47 -0.06765 -0.13752 0.000001000.00000 77 A48 0.09179 -0.13908 0.000001000.00000 78 A49 -0.01042 -0.17644 0.000001000.00000 79 A50 0.07398 -0.23075 0.000001000.00000 80 A51 -0.01540 -0.06101 0.000001000.00000 81 A52 -0.00544 0.07707 0.000001000.00000 82 A53 -0.07660 0.04957 0.000001000.00000 83 A54 0.01373 -0.01698 0.000001000.00000 84 A55 0.03016 -0.13551 0.000001000.00000 85 A56 -0.08204 0.12664 0.000001000.00000 86 A57 0.04885 0.13113 0.000001000.00000 87 A58 -0.07537 0.15619 0.000001000.00000 88 A59 0.01565 0.20012 0.000001000.00000 89 D1 0.02246 -0.03652 0.000001000.00000 90 D2 0.00499 0.03845 0.000001000.00000 91 D3 -0.10979 0.07099 0.000001000.00000 92 D4 0.07017 -0.12592 0.000001000.00000 93 D5 -0.02162 0.01316 0.000001000.00000 94 D6 -0.09174 -0.01244 0.000001000.00000 95 D7 0.08821 -0.20935 0.000001000.00000 96 D8 -0.00357 -0.07027 0.000001000.00000 97 D9 -0.00141 -0.05882 0.000001000.00000 98 D10 -0.00363 0.01111 0.000001000.00000 99 D11 0.09357 0.03547 0.000001000.00000 100 D12 -0.00236 0.02527 0.000001000.00000 101 D13 -0.05122 -0.10586 0.000001000.00000 102 D14 0.09652 -0.04537 0.000001000.00000 103 D15 0.00058 -0.05557 0.000001000.00000 104 D16 -0.04827 -0.18670 0.000001000.00000 105 D17 0.02095 0.04582 0.000001000.00000 106 D18 0.02353 0.02786 0.000001000.00000 107 D19 0.09858 -0.03801 0.000001000.00000 108 D20 0.04448 -0.03342 0.000001000.00000 109 D21 0.02126 0.05040 0.000001000.00000 110 D22 0.02384 0.03243 0.000001000.00000 111 D23 0.09889 -0.03344 0.000001000.00000 112 D24 0.04479 -0.02884 0.000001000.00000 113 D25 -0.00098 0.00614 0.000001000.00000 114 D26 0.00073 0.00259 0.000001000.00000 115 D27 -0.00147 0.00136 0.000001000.00000 116 D28 0.00024 -0.00218 0.000001000.00000 117 D29 -0.02698 -0.04299 0.000001000.00000 118 D30 -0.03350 -0.01108 0.000001000.00000 119 D31 -0.02966 -0.03012 0.000001000.00000 120 D32 -0.01173 -0.02867 0.000001000.00000 121 D33 -0.01824 0.00324 0.000001000.00000 122 D34 -0.01441 -0.01579 0.000001000.00000 123 D35 0.00226 -0.00067 0.000001000.00000 124 D36 -0.00426 0.03124 0.000001000.00000 125 D37 -0.00043 0.01221 0.000001000.00000 126 D38 0.09084 -0.05226 0.000001000.00000 127 D39 0.08432 -0.02035 0.000001000.00000 128 D40 0.08816 -0.03939 0.000001000.00000 129 D41 0.04307 -0.06979 0.000001000.00000 130 D42 -0.18888 0.13697 0.000001000.00000 131 D43 -0.04953 -0.01692 0.000001000.00000 132 D44 0.10338 -0.12892 0.000001000.00000 133 D45 -0.12857 0.07783 0.000001000.00000 134 D46 0.01078 -0.07606 0.000001000.00000 135 D47 0.07555 -0.08636 0.000001000.00000 136 D48 -0.15639 0.12040 0.000001000.00000 137 D49 -0.01704 -0.03349 0.000001000.00000 138 D50 -0.08791 0.11508 0.000001000.00000 139 D51 -0.15585 0.11363 0.000001000.00000 140 D52 -0.02464 0.03074 0.000001000.00000 141 D53 -0.02617 0.03417 0.000001000.00000 142 D54 -0.03522 0.01105 0.000001000.00000 143 D55 -0.03675 0.01449 0.000001000.00000 144 D56 -0.06895 -0.02662 0.000001000.00000 145 D57 -0.07047 -0.02318 0.000001000.00000 146 D58 -0.00202 -0.04865 0.000001000.00000 147 D59 -0.00355 -0.04522 0.000001000.00000 148 D60 0.03752 -0.00328 0.000001000.00000 149 D61 0.03734 -0.02004 0.000001000.00000 150 D62 0.03494 -0.02661 0.000001000.00000 151 D63 0.02226 0.00526 0.000001000.00000 152 D64 0.02207 -0.01151 0.000001000.00000 153 D65 0.01967 -0.01807 0.000001000.00000 154 D66 -0.02705 0.03342 0.000001000.00000 155 D67 -0.02723 0.01665 0.000001000.00000 156 D68 -0.02963 0.01009 0.000001000.00000 157 D69 -0.13581 0.00157 0.000001000.00000 158 D70 -0.13600 -0.01520 0.000001000.00000 159 D71 -0.13840 -0.02176 0.000001000.00000 160 D72 -0.04229 -0.03562 0.000001000.00000 161 D73 0.05396 -0.02939 0.000001000.00000 162 D74 0.17681 0.12499 0.000001000.00000 163 D75 -0.09981 -0.07745 0.000001000.00000 164 D76 -0.00356 -0.07122 0.000001000.00000 165 D77 0.11929 0.08316 0.000001000.00000 166 D78 -0.05233 -0.04945 0.000001000.00000 167 D79 0.04392 -0.04322 0.000001000.00000 168 D80 0.16677 0.11116 0.000001000.00000 169 D81 0.06520 0.11731 0.000001000.00000 170 D82 0.17703 0.09945 0.000001000.00000 171 D83 -0.00504 0.05643 0.000001000.00000 172 D84 -0.00179 0.02337 0.000001000.00000 173 D85 -0.00712 0.02342 0.000001000.00000 174 D86 -0.00667 0.02747 0.000001000.00000 175 D87 -0.00341 -0.00559 0.000001000.00000 176 D88 -0.00875 -0.00553 0.000001000.00000 177 D89 -0.00416 0.02809 0.000001000.00000 178 D90 -0.00091 -0.00497 0.000001000.00000 179 D91 -0.00624 -0.00491 0.000001000.00000 180 D92 0.11626 -0.09022 0.000001000.00000 181 D93 0.16707 -0.07221 0.000001000.00000 182 D94 0.00232 0.08049 0.000001000.00000 183 D95 -0.06333 0.06833 0.000001000.00000 184 D96 0.06474 0.03283 0.000001000.00000 185 D97 -0.00090 0.02067 0.000001000.00000 186 D98 -0.10419 0.01641 0.000001000.00000 187 D99 -0.12664 0.02323 0.000001000.00000 188 D100 0.09979 -0.00521 0.000001000.00000 189 D101 0.12813 0.00048 0.000001000.00000 190 D102 0.01066 -0.13199 0.000001000.00000 191 D103 0.02144 -0.14830 0.000001000.00000 192 D104 0.00754 -0.14505 0.000001000.00000 193 D105 0.01832 -0.16136 0.000001000.00000 194 D106 -0.13313 -0.08116 0.000001000.00000 195 D107 -0.20063 -0.07231 0.000001000.00000 RFO step: Lambda0=7.121242380D-03 Lambda=-6.56643111D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.440 Iteration 1 RMS(Cart)= 0.01943080 RMS(Int)= 0.00169785 Iteration 2 RMS(Cart)= 0.00101891 RMS(Int)= 0.00097560 Iteration 3 RMS(Cart)= 0.00000464 RMS(Int)= 0.00097559 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00097559 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29104 -0.00227 0.00000 -0.01281 -0.01281 2.27823 R2 2.28354 -0.00399 0.00000 -0.00720 -0.00720 2.27635 R3 2.63880 -0.00245 0.00000 -0.00183 -0.00153 2.63727 R4 2.72633 0.00390 0.00000 0.01211 0.01211 2.73844 R5 2.65629 0.00101 0.00000 -0.00934 -0.00913 2.64715 R6 2.65967 0.00322 0.00000 0.05666 0.05648 2.71615 R7 2.82176 -0.00038 0.00000 -0.01401 -0.01367 2.80809 R8 2.47118 -0.00123 0.00000 -0.00468 -0.00445 2.46673 R9 2.02375 -0.00004 0.00000 0.00030 0.00030 2.02405 R10 2.03870 -0.00078 0.00000 -0.00250 -0.00246 2.03624 R11 2.90445 0.00212 0.00000 0.01014 0.01006 2.91450 R12 3.37939 -0.00118 0.00000 0.00232 0.00236 3.38175 R13 2.60777 0.01575 0.00000 0.04719 0.04723 2.65501 R14 2.80929 0.00038 0.00000 -0.00271 -0.00284 2.80645 R15 2.04142 -0.00043 0.00000 -0.00171 -0.00144 2.03999 R16 2.90967 0.00119 0.00000 0.00399 0.00387 2.91354 R17 3.47993 0.00414 0.00000 -0.03877 -0.04169 3.43824 R18 2.44474 0.00875 0.00000 0.14709 0.14521 2.58995 R19 2.02327 -0.00022 0.00000 0.00065 0.00065 2.02392 R20 2.95404 0.00621 0.00000 0.07063 0.07151 3.02555 R21 3.02779 0.00899 0.00000 0.03437 0.03472 3.06251 R22 2.03553 -0.00017 0.00000 0.00024 0.00024 2.03577 R23 2.05098 -0.00024 0.00000 0.00064 0.00064 2.05162 R24 2.95980 -0.00007 0.00000 0.00714 0.00684 2.96664 R25 2.03434 -0.00017 0.00000 0.00073 0.00073 2.03507 R26 2.05331 -0.00021 0.00000 -0.00030 -0.00030 2.05300 R27 2.12978 -0.00249 0.00000 -0.00739 -0.00686 2.12292 R28 2.80014 -0.00147 0.00000 0.00617 0.00598 2.80612 R29 2.17566 0.00081 0.00000 -0.03216 -0.02790 2.14776 A1 2.12605 0.00018 0.00000 -0.00194 -0.00189 2.12416 A2 2.30298 -0.00065 0.00000 0.00025 0.00032 2.30330 A3 1.85144 0.00033 0.00000 0.00216 0.00201 1.85345 A4 2.12972 -0.00037 0.00000 -0.00272 -0.00267 2.12705 A5 2.32468 0.00069 0.00000 -0.00803 -0.00795 2.31673 A6 1.82867 -0.00033 0.00000 0.01031 0.00973 1.83840 A7 1.98483 0.00051 0.00000 0.00178 0.00176 1.98659 A8 2.05152 0.00010 0.00000 -0.00899 -0.00916 2.04237 A9 2.07831 -0.00012 0.00000 0.00366 0.00373 2.08203 A10 2.15310 0.00004 0.00000 0.00553 0.00560 2.15869 A11 1.91975 -0.00058 0.00000 0.00358 0.00379 1.92355 A12 1.96972 -0.00029 0.00000 0.00022 0.00034 1.97006 A13 1.83123 0.00084 0.00000 0.00052 0.00009 1.83132 A14 1.78178 -0.00458 0.00000 -0.01849 -0.01867 1.76311 A15 1.95360 0.00150 0.00000 0.00154 0.00131 1.95490 A16 2.00515 -0.00390 0.00000 -0.01172 -0.01180 1.99335 A17 1.77876 0.00246 0.00000 0.00547 0.00586 1.78462 A18 2.34758 0.00489 0.00000 0.01432 0.01437 2.36195 A19 1.92740 0.00036 0.00000 -0.00399 -0.00364 1.92376 A20 1.98065 0.00003 0.00000 -0.00278 -0.00236 1.97829 A21 1.80067 -0.00022 0.00000 0.00616 0.00611 1.80678 A22 1.83431 -0.00326 0.00000 -0.04917 -0.04900 1.78532 A23 1.94527 0.00018 0.00000 0.01238 0.01187 1.95715 A24 2.04888 -0.00140 0.00000 -0.03176 -0.03315 2.01573 A25 1.75353 0.00101 0.00000 0.02015 0.02118 1.77471 A26 2.26669 0.00276 0.00000 0.05877 0.05749 2.32418 A27 2.03356 -0.00083 0.00000 0.00437 0.00376 2.03732 A28 2.16137 0.00044 0.00000 -0.00244 -0.00215 2.15922 A29 2.08814 0.00040 0.00000 -0.00180 -0.00151 2.08663 A30 1.90187 0.00002 0.00000 -0.00263 -0.00260 1.89927 A31 1.86582 0.00028 0.00000 0.01709 0.01711 1.88293 A32 1.94609 -0.00029 0.00000 -0.01496 -0.01518 1.93090 A33 1.90272 -0.00021 0.00000 -0.00259 -0.00262 1.90010 A34 1.92764 -0.00048 0.00000 -0.00231 -0.00284 1.92479 A35 1.91826 0.00070 0.00000 0.00608 0.00671 1.92497 A36 1.92333 -0.00125 0.00000 0.00190 0.00169 1.92502 A37 1.90225 -0.00028 0.00000 -0.00149 -0.00148 1.90077 A38 1.88449 0.00178 0.00000 -0.00022 -0.00012 1.88436 A39 1.93113 -0.00066 0.00000 -0.00374 -0.00394 1.92719 A40 1.92011 0.00073 0.00000 0.00467 0.00499 1.92510 A41 1.90173 -0.00026 0.00000 -0.00111 -0.00114 1.90059 A42 2.52553 0.00155 0.00000 -0.00428 -0.00416 2.52137 A43 1.67892 -0.00370 0.00000 -0.01422 -0.01319 1.66573 A44 1.84159 -0.00029 0.00000 0.01304 0.01294 1.85453 A45 0.88143 0.00782 0.00000 0.02129 0.02136 0.90278 A46 1.89977 -0.00040 0.00000 -0.00347 -0.00390 1.89587 A47 3.52051 -0.00399 0.00000 -0.00118 -0.00025 3.52026 A48 2.60123 -0.00654 0.00000 -0.01247 -0.01284 2.58839 A49 1.57834 -0.00720 0.00000 -0.01802 -0.01816 1.56019 A50 2.20786 -0.01175 0.00000 -0.03678 -0.03682 2.17104 A51 2.45877 0.00085 0.00000 0.03207 0.03066 2.48943 A52 1.91684 -0.00013 0.00000 -0.02722 -0.02651 1.89034 A53 1.71326 -0.00046 0.00000 -0.02804 -0.02627 1.68699 A54 1.90332 -0.00042 0.00000 -0.00177 -0.00157 1.90174 A55 0.77040 0.00260 0.00000 0.08035 0.08148 0.85187 A56 3.63010 -0.00060 0.00000 -0.05526 -0.05278 3.57732 A57 2.79055 -0.00249 0.00000 -0.06830 -0.07231 2.71824 A58 1.70275 -0.00218 0.00000 -0.08654 -0.08693 1.61582 A59 2.38581 -0.00539 0.00000 -0.12689 -0.12689 2.25893 D1 3.01968 -0.00026 0.00000 0.01147 0.01127 3.03095 D2 -0.05164 0.00160 0.00000 0.00533 0.00535 -0.04629 D3 -0.10954 0.00637 0.00000 0.03684 0.03694 -0.07259 D4 -0.41433 -0.00610 0.00000 -0.01409 -0.01441 -0.42874 D5 -3.01556 0.00043 0.00000 -0.00162 -0.00157 -3.01713 D6 2.95174 0.00431 0.00000 0.04374 0.04361 2.99535 D7 2.64695 -0.00817 0.00000 -0.00719 -0.00775 2.63920 D8 0.04572 -0.00163 0.00000 0.00528 0.00509 0.05081 D9 -3.09320 -0.00030 0.00000 0.01441 0.01483 -3.07837 D10 0.03413 -0.00080 0.00000 -0.01358 -0.01326 0.02086 D11 0.09728 -0.00484 0.00000 -0.05662 -0.05909 0.03819 D12 3.12242 -0.00087 0.00000 -0.01623 -0.01682 3.10560 D13 0.33187 0.00162 0.00000 0.05207 0.05549 0.38736 D14 -3.02772 -0.00425 0.00000 -0.02416 -0.02670 -3.05442 D15 -0.00258 -0.00028 0.00000 0.01622 0.01558 0.01299 D16 -2.79313 0.00221 0.00000 0.08452 0.08789 -2.70525 D17 3.06145 0.00309 0.00000 0.01293 0.01322 3.07467 D18 0.86612 0.00178 0.00000 0.00793 0.00825 0.87438 D19 -1.05608 -0.00143 0.00000 0.00115 0.00120 -1.05488 D20 -1.75634 -0.00007 0.00000 0.00746 0.00770 -1.74864 D21 -0.05653 0.00203 0.00000 0.00376 0.00382 -0.05272 D22 -2.25186 0.00073 0.00000 -0.00124 -0.00115 -2.25301 D23 2.10913 -0.00249 0.00000 -0.00803 -0.00821 2.10092 D24 1.40886 -0.00113 0.00000 -0.00171 -0.00170 1.40716 D25 0.00588 0.00015 0.00000 0.00058 0.00040 0.00628 D26 -3.11964 -0.00123 0.00000 -0.00948 -0.00983 -3.12947 D27 3.12277 0.00126 0.00000 0.01014 0.01022 3.13298 D28 -0.00275 -0.00013 0.00000 0.00008 -0.00001 -0.00276 D29 -0.83065 -0.00203 0.00000 -0.00481 -0.00506 -0.83572 D30 -2.95290 -0.00024 0.00000 -0.00042 -0.00030 -2.95321 D31 1.26690 -0.00078 0.00000 0.00186 0.00195 1.26885 D32 -3.00763 -0.00221 0.00000 -0.01098 -0.01145 -3.01909 D33 1.15330 -0.00042 0.00000 -0.00659 -0.00669 1.14661 D34 -0.91008 -0.00096 0.00000 -0.00432 -0.00444 -0.91452 D35 1.12405 0.00015 0.00000 -0.00116 -0.00165 1.12239 D36 -0.99820 0.00195 0.00000 0.00323 0.00311 -0.99510 D37 -3.06158 0.00140 0.00000 0.00550 0.00536 -3.05623 D38 1.56286 -0.00439 0.00000 -0.02079 -0.02127 1.54159 D39 -0.55939 -0.00259 0.00000 -0.01640 -0.01650 -0.57590 D40 -2.62277 -0.00314 0.00000 -0.01412 -0.01425 -2.63703 D41 -1.98335 -0.00555 0.00000 -0.03002 -0.02994 -2.01329 D42 -1.58638 0.00854 0.00000 0.03114 0.03106 -1.55532 D43 0.91831 0.00051 0.00000 0.01036 0.01033 0.92864 D44 0.12692 -0.00798 0.00000 -0.03208 -0.03204 0.09489 D45 0.52389 0.00610 0.00000 0.02908 0.02896 0.55286 D46 3.02858 -0.00192 0.00000 0.00830 0.00823 3.03681 D47 2.24306 -0.00656 0.00000 -0.03272 -0.03277 2.21029 D48 2.64003 0.00752 0.00000 0.02844 0.02822 2.66826 D49 -1.13846 -0.00050 0.00000 0.00766 0.00749 -1.13097 D50 1.72541 0.00687 0.00000 0.02319 0.02290 1.74831 D51 -0.72034 0.00828 0.00000 0.03418 0.03407 -0.68627 D52 -3.05020 -0.00205 0.00000 -0.03076 -0.03099 -3.08119 D53 0.07603 -0.00072 0.00000 -0.02116 -0.02121 0.05482 D54 -0.85151 -0.00149 0.00000 -0.01958 -0.01987 -0.87138 D55 2.27472 -0.00017 0.00000 -0.00998 -0.01010 2.26462 D56 1.02938 -0.00042 0.00000 0.00592 0.00703 1.03641 D57 -2.12757 0.00090 0.00000 0.01552 0.01680 -2.11077 D58 1.71872 -0.00102 0.00000 0.01121 0.00944 1.72816 D59 -1.43824 0.00031 0.00000 0.02081 0.01922 -1.41902 D60 2.91374 -0.00011 0.00000 0.00303 0.00291 2.91666 D61 -1.31548 -0.00019 0.00000 0.00796 0.00787 -1.30761 D62 0.78149 0.00067 0.00000 0.01752 0.01792 0.79941 D63 -1.18027 0.00055 0.00000 0.00552 0.00580 -1.17446 D64 0.87369 0.00046 0.00000 0.01045 0.01076 0.88446 D65 2.97067 0.00133 0.00000 0.02000 0.02081 2.99148 D66 1.00354 -0.00040 0.00000 -0.01364 -0.01451 0.98904 D67 3.05751 -0.00049 0.00000 -0.00871 -0.00955 3.04796 D68 -1.12871 0.00038 0.00000 0.00085 0.00050 -1.12821 D69 0.52032 0.00216 0.00000 0.01647 0.01775 0.53807 D70 2.57428 0.00208 0.00000 0.02140 0.02271 2.59699 D71 -1.61193 0.00294 0.00000 0.03095 0.03276 -1.57918 D72 2.04324 0.00353 0.00000 0.04494 0.04586 2.08910 D73 -0.98245 -0.00043 0.00000 0.00582 0.00443 -0.97802 D74 1.70653 -0.00501 0.00000 -0.08668 -0.08596 1.62058 D75 -0.08035 0.00407 0.00000 0.06427 0.06516 -0.01519 D76 -3.10604 0.00011 0.00000 0.02515 0.02373 -3.08231 D77 -0.41705 -0.00447 0.00000 -0.06735 -0.06666 -0.48371 D78 -2.19181 0.00385 0.00000 0.05120 0.05324 -2.13857 D79 1.06568 -0.00011 0.00000 0.01208 0.01181 1.07749 D80 -2.52852 -0.00469 0.00000 -0.08042 -0.07857 -2.60709 D81 -1.60997 -0.00365 0.00000 -0.07319 -0.07168 -1.68165 D82 0.82895 -0.00496 0.00000 -0.07523 -0.07579 0.75316 D83 0.03740 0.00096 0.00000 -0.01151 -0.01144 0.02596 D84 2.14240 -0.00064 0.00000 -0.01456 -0.01474 2.12766 D85 -2.03854 -0.00091 0.00000 -0.01532 -0.01547 -2.05400 D86 -2.07993 0.00146 0.00000 0.00353 0.00381 -2.07612 D87 0.02507 -0.00015 0.00000 0.00048 0.00051 0.02558 D88 2.12732 -0.00042 0.00000 -0.00027 -0.00022 2.12710 D89 2.10322 0.00158 0.00000 0.00431 0.00457 2.10779 D90 -2.07497 -0.00002 0.00000 0.00126 0.00127 -2.07370 D91 0.02728 -0.00029 0.00000 0.00050 0.00054 0.02782 D92 2.91494 -0.00715 0.00000 -0.03468 -0.03444 2.88050 D93 2.52501 -0.00729 0.00000 -0.04125 -0.04069 2.48433 D94 -0.02724 0.00126 0.00000 -0.01346 -0.01276 -0.04000 D95 3.03671 0.00399 0.00000 0.01652 0.01731 3.05401 D96 -3.02584 -0.00264 0.00000 -0.03583 -0.03538 -3.06122 D97 0.03810 0.00009 0.00000 -0.00585 -0.00531 0.03279 D98 -3.06404 0.00591 0.00000 0.05363 0.05222 -3.01182 D99 -2.95701 0.00704 0.00000 0.05990 0.05964 -2.89738 D100 3.01936 -0.00529 0.00000 -0.05075 -0.04974 2.96962 D101 2.91508 -0.00632 0.00000 -0.06146 -0.06012 2.85496 D102 -0.05023 -0.00127 0.00000 0.03204 0.03093 -0.01931 D103 -0.14199 -0.00165 0.00000 0.03369 0.03430 -0.10769 D104 0.02068 -0.00130 0.00000 0.03609 0.03479 0.05547 D105 -0.07108 -0.00168 0.00000 0.03774 0.03817 -0.03292 D106 -2.92940 0.00502 0.00000 0.07164 0.06736 -2.86205 D107 -2.55858 0.00610 0.00000 0.07518 0.07171 -2.48688 Item Value Threshold Converged? Maximum Force 0.015754 0.000450 NO RMS Force 0.003414 0.000300 NO Maximum Displacement 0.177909 0.001800 NO RMS Displacement 0.019297 0.001200 NO Predicted change in Energy=-1.808266D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.088790 0.878830 -0.813538 2 8 0 0.185322 5.398513 -0.839610 3 6 0 0.648171 4.301568 -0.656522 4 6 0 0.603698 1.959112 -0.667573 5 8 0 -0.128453 3.148328 -0.777115 6 6 0 4.417677 3.697404 -1.338617 7 6 0 3.703062 4.375772 -0.226287 8 6 0 3.653788 1.727919 -0.247316 9 6 0 4.397523 2.392255 -1.347799 10 1 0 4.926034 4.288838 -2.072781 11 1 0 4.885278 1.795405 -2.091389 12 1 0 3.755377 0.655812 -0.322272 13 1 0 3.845515 5.442079 -0.287752 14 6 0 4.036101 2.251314 1.151606 15 1 0 3.310832 1.897408 1.865241 16 1 0 5.008542 1.841441 1.406645 17 6 0 4.087310 3.820335 1.160254 18 1 0 3.405859 4.214464 1.895121 19 1 0 5.091719 4.163392 1.392077 20 6 0 1.999178 3.852587 -0.386072 21 1 0 2.502539 4.738144 -0.859825 22 6 0 1.960846 2.368810 -0.430508 23 1 0 2.455160 1.431908 -0.842341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.520789 0.000000 3 C 3.471700 1.204590 0.000000 4 C 1.205590 3.469022 2.342904 0.000000 5 O 2.280163 2.272816 1.395583 1.400813 0.000000 6 C 5.192237 4.588639 3.878072 4.244807 4.613465 7 C 5.063243 3.714386 3.085931 3.954875 4.060855 8 C 3.708203 5.084715 3.978046 3.087574 4.074750 9 C 4.597942 5.199854 4.263916 3.878586 4.624044 10 H 6.050849 5.022593 4.506225 5.107330 5.341100 11 H 5.047703 6.053010 5.127649 4.515083 5.356792 12 H 3.706068 5.958703 4.801874 3.427959 4.637203 13 H 5.934027 3.701819 3.414640 4.773332 4.614455 14 C 4.618091 5.357079 4.353268 3.895662 4.676334 15 H 4.312182 5.416896 4.385093 3.707766 4.513926 16 H 5.482680 6.400146 5.414953 4.870202 5.732842 17 C 5.341954 4.660002 3.919176 4.352086 4.688033 18 H 5.428281 4.387776 3.758099 4.416573 4.557285 19 H 6.378274 5.529800 4.894995 5.407711 5.743339 20 C 3.560273 2.426038 1.449120 2.368935 2.275019 21 H 4.552212 2.409563 1.915884 3.371287 3.075138 22 C 2.423086 3.535385 2.347287 1.437325 2.256758 23 H 2.430315 4.570134 3.396275 1.932976 3.102484 6 7 8 9 10 6 C 0.000000 7 C 1.485980 0.000000 8 C 2.377674 2.648395 0.000000 9 C 1.305336 2.382101 1.485109 0.000000 10 H 1.071082 2.216474 3.392526 2.098081 0.000000 11 H 2.098313 3.396254 2.218497 1.071010 2.493835 12 H 3.274581 3.721566 1.079515 2.116434 4.199237 13 H 2.115555 1.077534 3.719324 3.275642 2.384075 14 C 2.904821 2.553982 1.541780 2.529331 3.916651 15 H 3.837942 3.266592 2.146915 3.427740 4.882195 16 H 3.366034 3.285359 2.140988 2.874666 4.254758 17 C 2.523610 1.542288 2.558788 2.902753 3.372753 18 H 3.427563 2.148190 3.291566 3.849724 4.249789 19 H 2.850994 2.143029 3.269064 3.335529 3.471084 20 C 2.603950 1.789546 2.696516 2.968087 3.406139 21 H 2.231621 1.404969 3.280548 3.054877 2.747083 22 C 2.936978 2.665506 1.819437 2.603722 3.895626 23 H 3.038130 3.256243 1.370542 2.224978 3.972561 11 12 13 14 15 11 H 0.000000 12 H 2.388540 0.000000 13 H 4.199101 4.787240 0.000000 14 C 3.383190 2.190148 3.505575 0.000000 15 H 4.259602 2.554290 4.181622 1.077284 0.000000 16 H 3.500508 2.442395 4.145866 1.085671 1.759449 17 C 3.912835 3.510309 2.187519 1.569880 2.190337 18 H 4.892116 4.207493 2.542690 2.191798 2.319197 19 H 4.217170 4.126490 2.451508 2.197316 2.920638 20 C 3.933151 3.647968 2.438260 3.012902 3.257541 21 H 3.981697 4.303952 1.620610 3.547110 4.018595 22 C 3.411689 2.483227 3.607955 2.612196 2.704653 23 H 2.756397 1.601050 4.280435 2.673317 2.877476 16 17 18 19 20 16 H 0.000000 17 C 2.196679 0.000000 18 H 2.904900 1.076914 0.000000 19 H 2.323486 1.086401 1.760053 0.000000 20 C 4.039160 2.598550 2.704357 3.580813 0.000000 21 H 4.450598 2.726645 2.946175 3.479260 1.123399 22 C 3.597457 3.026433 3.301976 4.042858 1.484937 23 H 3.427158 3.518364 4.017480 4.405119 2.505151 21 22 23 21 H 0.000000 22 C 2.468094 0.000000 23 H 3.306621 1.136546 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.199359 2.272967 0.021875 2 8 0 -2.236736 -2.247639 0.037806 3 6 0 -1.717660 -1.164355 -0.052157 4 6 0 -1.697259 1.178399 -0.035251 5 8 0 -2.470426 0.010710 -0.066780 6 6 0 1.882248 -0.669731 1.302633 7 6 0 1.361372 -1.326304 0.075548 8 6 0 1.383869 1.321851 0.103235 9 6 0 1.897615 0.635448 1.315863 10 1 0 2.232783 -1.276176 2.112921 11 1 0 2.259734 1.217379 2.138838 12 1 0 1.500475 2.390521 0.201729 13 1 0 1.460229 -2.396325 0.155311 14 6 0 1.997569 0.788776 -1.206838 15 1 0 1.423364 1.164033 -2.037507 16 1 0 3.011253 1.170634 -1.279728 17 6 0 2.005190 -0.781061 -1.215521 18 1 0 1.456784 -1.154775 -2.063656 19 1 0 3.024858 -1.152762 -1.264328 20 6 0 -0.327899 -0.754314 -0.071650 21 1 0 0.056443 -1.654406 0.479839 22 6 0 -0.331727 0.729914 -0.025956 23 1 0 0.106343 1.651834 0.473941 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2621567 0.7340936 0.5661602 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 804.5783842739 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.29D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\final project\Dielsalder_react_prod_ENDO_Qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 -0.003543 -0.000522 -0.003445 Ang= -0.57 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.317512596 A.U. after 14 cycles NFock= 14 Conv=0.80D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000427562 0.000540969 -0.002100480 2 8 0.001135629 -0.001444827 -0.000579103 3 6 -0.010500180 0.003947062 0.035096364 4 6 -0.003006958 -0.000596157 0.032459036 5 8 0.002309832 0.000790577 -0.004275246 6 6 0.001515146 0.006381161 -0.001531688 7 6 0.005282722 0.002744295 0.054523669 8 6 0.006522553 -0.005245158 0.042978854 9 6 0.001981764 -0.006031024 -0.001436486 10 1 -0.000731190 -0.000145592 -0.000415562 11 1 -0.000769088 -0.000074972 -0.000158896 12 1 -0.002049535 -0.003587259 0.006919950 13 1 -0.001932282 0.004168842 0.006908163 14 6 0.002826143 0.005200772 -0.001587651 15 1 0.000636075 -0.000749618 -0.000288486 16 1 0.000270981 0.001241875 0.000205247 17 6 0.006398023 -0.004986278 -0.002916240 18 1 0.000364104 0.000596569 -0.000415801 19 1 0.000147637 -0.001853840 0.000850246 20 6 0.022535965 0.013444242 -0.025347982 21 1 -0.024958028 -0.024333392 -0.063551368 22 6 0.009092099 -0.014781836 -0.022653875 23 1 -0.017498971 0.024773588 -0.052682666 ------------------------------------------------------------------- Cartesian Forces: Max 0.063551368 RMS 0.016513455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016965128 RMS 0.004100556 Search for a saddle point. Step number 17 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04118 -0.03391 0.00131 0.00221 0.00442 Eigenvalues --- 0.00879 0.01139 0.01367 0.01505 0.01657 Eigenvalues --- 0.01950 0.02106 0.02518 0.02612 0.02801 Eigenvalues --- 0.03074 0.03517 0.03588 0.03877 0.03887 Eigenvalues --- 0.04070 0.04381 0.04488 0.04747 0.05663 Eigenvalues --- 0.06695 0.06828 0.07835 0.08020 0.08591 Eigenvalues --- 0.11428 0.12000 0.12354 0.12481 0.12818 Eigenvalues --- 0.13308 0.15639 0.17222 0.19460 0.20294 Eigenvalues --- 0.22038 0.23819 0.24019 0.24711 0.24968 Eigenvalues --- 0.25445 0.25990 0.27557 0.28414 0.29630 Eigenvalues --- 0.30009 0.30231 0.30708 0.30906 0.31533 Eigenvalues --- 0.33593 0.34523 0.35591 0.35646 0.46054 Eigenvalues --- 0.56809 0.85412 0.866321000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R13 A50 D7 A59 R18 1 0.23573 -0.22596 -0.21575 0.20432 -0.20367 D16 A49 A45 D105 A58 1 -0.20112 -0.17337 0.16435 -0.16008 0.15948 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00322 0.00808 0.00994 -0.04118 2 R2 0.00354 -0.00766 0.05482 -0.03391 3 R3 -0.00303 -0.03758 -0.00026 0.00131 4 R4 0.01388 0.06682 0.00176 0.00221 5 R5 -0.00671 0.03685 0.00240 0.00442 6 R6 0.01423 -0.07632 -0.00351 0.00879 7 R7 0.00466 0.01208 0.00463 0.01139 8 R8 0.00781 0.00181 -0.00094 0.01367 9 R9 0.00628 0.00133 -0.00667 0.01505 10 R10 -0.01017 -0.00516 -0.00167 0.01657 11 R11 0.00661 -0.00213 0.00378 0.01950 12 R12 -0.16102 -0.14449 -0.00376 0.02106 13 R13 -0.18111 0.23573 0.00139 0.02518 14 R14 0.01059 -0.00580 0.00003 0.02612 15 R15 -0.00323 0.00268 0.00077 0.02801 16 R16 -0.00587 0.00417 -0.00077 0.03074 17 R17 -0.21402 0.14190 0.00059 0.03517 18 R18 -0.14826 -0.20367 0.00020 0.03588 19 R19 0.00630 -0.00163 -0.00100 0.03877 20 R20 -0.22123 -0.07289 -0.00036 0.03887 21 R21 -0.17801 0.09905 -0.00057 0.04070 22 R22 0.01189 0.00092 0.00012 0.04381 23 R23 0.00955 -0.00163 -0.00128 0.04488 24 R24 -0.01956 -0.00121 0.00070 0.04747 25 R25 0.01200 -0.00109 0.00030 0.05663 26 R26 0.00933 0.00185 0.00219 0.06695 27 R27 -0.04348 -0.06305 0.00115 0.06828 28 R28 -0.00974 -0.00187 -0.00044 0.07835 29 R29 -0.04003 0.06573 0.00049 0.08020 30 A1 -0.02018 0.00265 -0.00022 0.08591 31 A2 0.00578 -0.02916 0.00009 0.11428 32 A3 0.01533 0.02140 -0.00007 0.12000 33 A4 -0.01842 -0.00459 0.00086 0.12354 34 A5 0.00618 0.03075 -0.00057 0.12481 35 A6 0.01227 -0.02284 -0.00145 0.12818 36 A7 -0.01608 0.00035 0.00022 0.13308 37 A8 -0.01022 0.02307 0.00042 0.15639 38 A9 0.00122 -0.01278 0.00096 0.17222 39 A10 0.00897 -0.01035 0.00242 0.19460 40 A11 -0.01223 -0.02527 0.00057 0.20294 41 A12 -0.01449 -0.00853 -0.00011 0.22038 42 A13 0.08214 0.01973 -0.00099 0.23819 43 A14 0.16424 -0.07117 0.00009 0.24019 44 A15 0.01439 0.03251 -0.00035 0.24711 45 A16 0.03382 -0.06467 -0.00020 0.24968 46 A17 -0.10382 0.04795 0.00092 0.25445 47 A18 -0.13450 0.09808 0.00118 0.25990 48 A19 -0.00745 0.02521 -0.00221 0.27557 49 A20 -0.00870 0.00125 -0.00097 0.28414 50 A21 0.09750 -0.02200 0.00026 0.29630 51 A22 0.17760 0.06247 0.00034 0.30009 52 A23 0.00171 -0.03166 0.00300 0.30231 53 A24 -0.00012 0.05547 -0.00015 0.30708 54 A25 -0.08069 -0.02935 -0.00054 0.30906 55 A26 -0.11721 -0.08281 -0.00246 0.31533 56 A27 -0.00419 -0.02677 -0.00225 0.33593 57 A28 0.00629 0.01408 0.00001 0.34523 58 A29 -0.00211 0.01272 -0.00034 0.35591 59 A30 0.00410 0.00578 0.00000 0.35646 60 A31 0.00277 -0.03851 0.00014 0.46054 61 A32 -0.00811 0.03419 -0.00054 0.56809 62 A33 -0.00365 0.00104 -0.00060 0.85412 63 A34 0.00703 -0.00026 -0.00094 0.86632 64 A35 -0.00212 -0.00332 0.000001000.00000 65 A36 0.00737 -0.03644 0.000001000.00000 66 A37 -0.00263 -0.00513 0.000001000.00000 67 A38 0.00037 0.04049 0.000001000.00000 68 A39 0.00375 -0.00363 0.000001000.00000 69 A40 -0.00773 0.00742 0.000001000.00000 70 A41 -0.00125 -0.00155 0.000001000.00000 71 A42 -0.03410 0.05601 0.000001000.00000 72 A43 -0.05498 -0.06494 0.000001000.00000 73 A44 -0.00869 -0.06590 0.000001000.00000 74 A45 -0.02605 0.16435 0.000001000.00000 75 A46 0.02830 0.01668 0.000001000.00000 76 A47 -0.06367 -0.13083 0.000001000.00000 77 A48 0.06988 -0.14654 0.000001000.00000 78 A49 0.00414 -0.17337 0.000001000.00000 79 A50 0.07916 -0.22596 0.000001000.00000 80 A51 -0.00865 -0.05330 0.000001000.00000 81 A52 -0.00276 0.07075 0.000001000.00000 82 A53 -0.06597 0.05402 0.000001000.00000 83 A54 0.00582 -0.01860 0.000001000.00000 84 A55 0.00800 -0.14523 0.000001000.00000 85 A56 -0.06873 0.12476 0.000001000.00000 86 A57 0.05077 0.14298 0.000001000.00000 87 A58 -0.04442 0.15948 0.000001000.00000 88 A59 0.03947 0.20432 0.000001000.00000 89 D1 0.01458 -0.03961 0.000001000.00000 90 D2 0.00102 0.03363 0.000001000.00000 91 D3 -0.13435 0.06599 0.000001000.00000 92 D4 0.05471 -0.13394 0.000001000.00000 93 D5 -0.01517 0.01260 0.000001000.00000 94 D6 -0.12014 -0.01582 0.000001000.00000 95 D7 0.06892 -0.21575 0.000001000.00000 96 D8 -0.00095 -0.06921 0.000001000.00000 97 D9 -0.00132 -0.05449 0.000001000.00000 98 D10 -0.00042 0.01640 0.000001000.00000 99 D11 0.12296 0.04628 0.000001000.00000 100 D12 -0.00026 0.02231 0.000001000.00000 101 D13 -0.05103 -0.12067 0.000001000.00000 102 D14 0.12276 -0.03418 0.000001000.00000 103 D15 -0.00047 -0.05814 0.000001000.00000 104 D16 -0.05124 -0.20112 0.000001000.00000 105 D17 0.01314 0.04098 0.000001000.00000 106 D18 0.01476 0.02433 0.000001000.00000 107 D19 0.09766 -0.03895 0.000001000.00000 108 D20 0.04628 -0.03497 0.000001000.00000 109 D21 0.01524 0.04618 0.000001000.00000 110 D22 0.01686 0.02952 0.000001000.00000 111 D23 0.09976 -0.03376 0.000001000.00000 112 D24 0.04837 -0.02978 0.000001000.00000 113 D25 -0.00066 0.00805 0.000001000.00000 114 D26 0.00224 0.00316 0.000001000.00000 115 D27 -0.00294 0.00261 0.000001000.00000 116 D28 -0.00003 -0.00229 0.000001000.00000 117 D29 -0.01974 -0.04174 0.000001000.00000 118 D30 -0.02730 -0.01116 0.000001000.00000 119 D31 -0.02457 -0.02922 0.000001000.00000 120 D32 -0.00338 -0.02706 0.000001000.00000 121 D33 -0.01094 0.00352 0.000001000.00000 122 D34 -0.00820 -0.01454 0.000001000.00000 123 D35 0.01306 0.00375 0.000001000.00000 124 D36 0.00551 0.03434 0.000001000.00000 125 D37 0.00824 0.01627 0.000001000.00000 126 D38 0.08841 -0.05052 0.000001000.00000 127 D39 0.08085 -0.01994 0.000001000.00000 128 D40 0.08359 -0.03800 0.000001000.00000 129 D41 0.06793 -0.06687 0.000001000.00000 130 D42 -0.16987 0.13716 0.000001000.00000 131 D43 -0.05532 -0.01779 0.000001000.00000 132 D44 0.12837 -0.12212 0.000001000.00000 133 D45 -0.10943 0.08191 0.000001000.00000 134 D46 0.00512 -0.07304 0.000001000.00000 135 D47 0.09544 -0.08510 0.000001000.00000 136 D48 -0.14237 0.11893 0.000001000.00000 137 D49 -0.02782 -0.03602 0.000001000.00000 138 D50 -0.07086 0.11839 0.000001000.00000 139 D51 -0.13470 0.11746 0.000001000.00000 140 D52 -0.01366 0.03299 0.000001000.00000 141 D53 -0.01641 0.03768 0.000001000.00000 142 D54 -0.02420 0.01202 0.000001000.00000 143 D55 -0.02695 0.01671 0.000001000.00000 144 D56 -0.06872 -0.03351 0.000001000.00000 145 D57 -0.07147 -0.02882 0.000001000.00000 146 D58 -0.00598 -0.04220 0.000001000.00000 147 D59 -0.00873 -0.03751 0.000001000.00000 148 D60 0.02903 -0.00520 0.000001000.00000 149 D61 0.02847 -0.02227 0.000001000.00000 150 D62 0.02275 -0.03010 0.000001000.00000 151 D63 0.01329 0.00400 0.000001000.00000 152 D64 0.01272 -0.01307 0.000001000.00000 153 D65 0.00701 -0.02090 0.000001000.00000 154 D66 -0.03678 0.03549 0.000001000.00000 155 D67 -0.03734 0.01843 0.000001000.00000 156 D68 -0.04306 0.01060 0.000001000.00000 157 D69 -0.14201 -0.00640 0.000001000.00000 158 D70 -0.14257 -0.02346 0.000001000.00000 159 D71 -0.14829 -0.03130 0.000001000.00000 160 D72 -0.06974 -0.04543 0.000001000.00000 161 D73 0.05418 -0.02360 0.000001000.00000 162 D74 0.17178 0.12550 0.000001000.00000 163 D75 -0.12825 -0.09255 0.000001000.00000 164 D76 -0.00434 -0.07071 0.000001000.00000 165 D77 0.11326 0.07839 0.000001000.00000 166 D78 -0.07480 -0.06317 0.000001000.00000 167 D79 0.04912 -0.04134 0.000001000.00000 168 D80 0.16672 0.10776 0.000001000.00000 169 D81 0.06010 0.11362 0.000001000.00000 170 D82 0.17661 0.10353 0.000001000.00000 171 D83 -0.00194 0.05630 0.000001000.00000 172 D84 0.00198 0.02391 0.000001000.00000 173 D85 -0.00217 0.02444 0.000001000.00000 174 D86 -0.00640 0.02702 0.000001000.00000 175 D87 -0.00247 -0.00537 0.000001000.00000 176 D88 -0.00662 -0.00484 0.000001000.00000 177 D89 -0.00501 0.02802 0.000001000.00000 178 D90 -0.00108 -0.00437 0.000001000.00000 179 D91 -0.00523 -0.00384 0.000001000.00000 180 D92 0.11755 -0.08799 0.000001000.00000 181 D93 0.15320 -0.07639 0.000001000.00000 182 D94 0.00144 0.08040 0.000001000.00000 183 D95 -0.07814 0.06203 0.000001000.00000 184 D96 0.08058 0.03925 0.000001000.00000 185 D97 0.00100 0.02088 0.000001000.00000 186 D98 -0.11384 0.01454 0.000001000.00000 187 D99 -0.13586 0.01906 0.000001000.00000 188 D100 0.10801 -0.00142 0.000001000.00000 189 D101 0.13367 0.00091 0.000001000.00000 190 D102 0.00478 -0.12599 0.000001000.00000 191 D103 0.00750 -0.14334 0.000001000.00000 192 D104 0.00541 -0.14273 0.000001000.00000 193 D105 0.00813 -0.16008 0.000001000.00000 194 D106 -0.13594 -0.07511 0.000001000.00000 195 D107 -0.17987 -0.06812 0.000001000.00000 RFO step: Lambda0=2.272756769D-03 Lambda=-7.48965067D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.425 Iteration 1 RMS(Cart)= 0.01904108 RMS(Int)= 0.00127834 Iteration 2 RMS(Cart)= 0.00084719 RMS(Int)= 0.00079248 Iteration 3 RMS(Cart)= 0.00000207 RMS(Int)= 0.00079248 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00079248 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27823 -0.00041 0.00000 -0.00628 -0.00628 2.27196 R2 2.27635 -0.00166 0.00000 -0.00530 -0.00530 2.27105 R3 2.63727 -0.00259 0.00000 -0.00533 -0.00511 2.63216 R4 2.73844 0.00226 0.00000 0.01420 0.01420 2.75264 R5 2.64715 -0.00105 0.00000 -0.01291 -0.01276 2.63439 R6 2.71615 -0.00217 0.00000 0.02208 0.02195 2.73810 R7 2.80809 -0.00042 0.00000 -0.00793 -0.00774 2.80036 R8 2.46673 0.00049 0.00000 0.00067 0.00091 2.46763 R9 2.02405 -0.00014 0.00000 -0.00013 -0.00013 2.02392 R10 2.03624 -0.00062 0.00000 -0.00272 -0.00266 2.03359 R11 2.91450 0.00156 0.00000 0.00627 0.00629 2.92079 R12 3.38175 -0.00263 0.00000 -0.01455 -0.01482 3.36694 R13 2.65501 0.01697 0.00000 0.08210 0.08176 2.73677 R14 2.80645 -0.00110 0.00000 -0.00726 -0.00723 2.79922 R15 2.03999 -0.00131 0.00000 -0.00468 -0.00454 2.03545 R16 2.91354 0.00133 0.00000 0.00542 0.00529 2.91883 R17 3.43824 -0.00089 0.00000 -0.04478 -0.04674 3.39150 R18 2.58995 0.01358 0.00000 0.13555 0.13392 2.72387 R19 2.02392 -0.00020 0.00000 0.00018 0.00018 2.02410 R20 3.02555 0.00844 0.00000 0.06783 0.06843 3.09397 R21 3.06251 0.01003 0.00000 0.04978 0.05013 3.11264 R22 2.03577 -0.00037 0.00000 -0.00060 -0.00060 2.03517 R23 2.05162 -0.00018 0.00000 0.00026 0.00026 2.05188 R24 2.96664 -0.00025 0.00000 0.00408 0.00391 2.97056 R25 2.03507 -0.00030 0.00000 -0.00002 -0.00002 2.03505 R26 2.05300 -0.00027 0.00000 -0.00060 -0.00060 2.05240 R27 2.12292 -0.00363 0.00000 -0.01856 -0.01766 2.10525 R28 2.80612 0.00011 0.00000 0.00808 0.00785 2.81397 R29 2.14776 -0.00440 0.00000 -0.03556 -0.03211 2.11565 A1 2.12416 0.00038 0.00000 -0.00172 -0.00169 2.12247 A2 2.30330 -0.00054 0.00000 -0.00269 -0.00263 2.30067 A3 1.85345 0.00005 0.00000 0.00426 0.00416 1.85762 A4 2.12705 -0.00069 0.00000 -0.00341 -0.00336 2.12369 A5 2.31673 -0.00050 0.00000 -0.01007 -0.00999 2.30675 A6 1.83840 0.00112 0.00000 0.01245 0.01204 1.85044 A7 1.98659 0.00007 0.00000 -0.00197 -0.00197 1.98462 A8 2.04237 -0.00062 0.00000 -0.00754 -0.00783 2.03454 A9 2.08203 0.00042 0.00000 0.00379 0.00392 2.08595 A10 2.15869 0.00022 0.00000 0.00386 0.00399 2.16268 A11 1.92355 -0.00031 0.00000 0.00187 0.00204 1.92558 A12 1.97006 -0.00024 0.00000 -0.00215 -0.00205 1.96801 A13 1.83132 0.00014 0.00000 -0.00253 -0.00295 1.82837 A14 1.76311 -0.00515 0.00000 -0.02617 -0.02606 1.73705 A15 1.95490 0.00130 0.00000 0.00460 0.00441 1.95932 A16 1.99335 -0.00422 0.00000 -0.01977 -0.02006 1.97329 A17 1.78462 0.00332 0.00000 0.01770 0.01824 1.80286 A18 2.36195 0.00541 0.00000 0.02757 0.02730 2.38925 A19 1.92376 -0.00014 0.00000 -0.00456 -0.00430 1.91946 A20 1.97829 0.00001 0.00000 -0.00324 -0.00295 1.97534 A21 1.80678 0.00024 0.00000 0.00478 0.00441 1.81119 A22 1.78532 -0.00453 0.00000 -0.04374 -0.04323 1.74209 A23 1.95715 0.00077 0.00000 0.01243 0.01206 1.96920 A24 2.01573 -0.00342 0.00000 -0.03402 -0.03506 1.98067 A25 1.77471 0.00254 0.00000 0.02450 0.02553 1.80025 A26 2.32418 0.00427 0.00000 0.05148 0.05023 2.37441 A27 2.03732 -0.00112 0.00000 -0.00223 -0.00266 2.03466 A28 2.15922 0.00080 0.00000 0.00192 0.00212 2.16134 A29 2.08663 0.00032 0.00000 0.00035 0.00055 2.08718 A30 1.89927 -0.00009 0.00000 -0.00235 -0.00232 1.89694 A31 1.88293 0.00075 0.00000 0.01245 0.01249 1.89542 A32 1.93090 -0.00059 0.00000 -0.01056 -0.01084 1.92007 A33 1.90010 -0.00015 0.00000 -0.00137 -0.00139 1.89870 A34 1.92479 -0.00097 0.00000 -0.00511 -0.00549 1.91930 A35 1.92497 0.00109 0.00000 0.00730 0.00780 1.93277 A36 1.92502 -0.00136 0.00000 -0.00359 -0.00371 1.92131 A37 1.90077 -0.00020 0.00000 -0.00096 -0.00098 1.89979 A38 1.88436 0.00176 0.00000 0.00477 0.00482 1.88919 A39 1.92719 -0.00096 0.00000 -0.00499 -0.00523 1.92196 A40 1.92510 0.00110 0.00000 0.00630 0.00660 1.93170 A41 1.90059 -0.00028 0.00000 -0.00138 -0.00139 1.89920 A42 2.52137 0.00221 0.00000 0.00894 0.00870 2.53007 A43 1.66573 -0.00355 0.00000 -0.01817 -0.01717 1.64857 A44 1.85453 -0.00090 0.00000 0.00059 0.00045 1.85498 A45 0.90278 0.00897 0.00000 0.04410 0.04442 0.94720 A46 1.89587 -0.00041 0.00000 -0.00355 -0.00394 1.89193 A47 3.52026 -0.00445 0.00000 -0.01758 -0.01672 3.50354 A48 2.58839 -0.00636 0.00000 -0.02180 -0.02277 2.56563 A49 1.56019 -0.00815 0.00000 -0.04018 -0.04024 1.51994 A50 2.17104 -0.01275 0.00000 -0.06253 -0.06229 2.10875 A51 2.48943 0.00121 0.00000 0.01970 0.01828 2.50771 A52 1.89034 -0.00025 0.00000 -0.01511 -0.01462 1.87572 A53 1.68699 -0.00252 0.00000 -0.03114 -0.02961 1.65738 A54 1.90174 -0.00068 0.00000 -0.00229 -0.00214 1.89960 A55 0.85187 0.00656 0.00000 0.07874 0.07990 0.93177 A56 3.57732 -0.00277 0.00000 -0.04625 -0.04422 3.53310 A57 2.71824 -0.00511 0.00000 -0.06361 -0.06654 2.65169 A58 1.61582 -0.00532 0.00000 -0.07875 -0.07915 1.53667 A59 2.25893 -0.00981 0.00000 -0.11519 -0.11506 2.14387 D1 3.03095 0.00042 0.00000 0.01106 0.01080 3.04175 D2 -0.04629 0.00209 0.00000 0.01314 0.01302 -0.03327 D3 -0.07259 0.00774 0.00000 0.05026 0.05084 -0.02176 D4 -0.42874 -0.00610 0.00000 -0.02183 -0.02272 -0.45146 D5 -3.01713 0.00026 0.00000 -0.00004 0.00005 -3.01708 D6 2.99535 0.00588 0.00000 0.04798 0.04840 3.04375 D7 2.63920 -0.00796 0.00000 -0.02412 -0.02516 2.61405 D8 0.05081 -0.00160 0.00000 -0.00232 -0.00239 0.04842 D9 -3.07837 -0.00032 0.00000 0.00399 0.00440 -3.07397 D10 0.02086 -0.00165 0.00000 -0.01814 -0.01792 0.00294 D11 0.03819 -0.00703 0.00000 -0.06011 -0.06196 -0.02377 D12 3.10560 -0.00098 0.00000 -0.00979 -0.01015 3.09545 D13 0.38736 0.00414 0.00000 0.05382 0.05639 0.44375 D14 -3.05442 -0.00550 0.00000 -0.03486 -0.03666 -3.09107 D15 0.01299 0.00056 0.00000 0.01546 0.01515 0.02814 D16 -2.70525 0.00567 0.00000 0.07907 0.08169 -2.62355 D17 3.07467 0.00380 0.00000 0.02175 0.02193 3.09660 D18 0.87438 0.00249 0.00000 0.01581 0.01602 0.89040 D19 -1.05488 -0.00137 0.00000 -0.00259 -0.00283 -1.05770 D20 -1.74864 0.00043 0.00000 0.00622 0.00652 -1.74212 D21 -0.05272 0.00248 0.00000 0.01309 0.01314 -0.03958 D22 -2.25301 0.00118 0.00000 0.00715 0.00723 -2.24577 D23 2.10092 -0.00268 0.00000 -0.01125 -0.01162 2.08930 D24 1.40716 -0.00089 0.00000 -0.00244 -0.00227 1.40489 D25 0.00628 0.00011 0.00000 -0.00037 -0.00049 0.00579 D26 -3.12947 -0.00138 0.00000 -0.00866 -0.00889 -3.13836 D27 3.13298 0.00149 0.00000 0.00870 0.00872 -3.14148 D28 -0.00276 0.00000 0.00000 0.00041 0.00032 -0.00244 D29 -0.83572 -0.00246 0.00000 -0.01177 -0.01202 -0.84774 D30 -2.95321 -0.00030 0.00000 -0.00274 -0.00265 -2.95586 D31 1.26885 -0.00083 0.00000 -0.00325 -0.00317 1.26568 D32 -3.01909 -0.00290 0.00000 -0.01626 -0.01667 -3.03576 D33 1.14661 -0.00073 0.00000 -0.00723 -0.00730 1.13930 D34 -0.91452 -0.00127 0.00000 -0.00773 -0.00782 -0.92234 D35 1.12239 -0.00059 0.00000 -0.00595 -0.00631 1.11608 D36 -0.99510 0.00158 0.00000 0.00308 0.00306 -0.99203 D37 -3.05623 0.00104 0.00000 0.00257 0.00254 -3.05368 D38 1.54159 -0.00520 0.00000 -0.02727 -0.02787 1.51373 D39 -0.57590 -0.00303 0.00000 -0.01824 -0.01849 -0.59439 D40 -2.63703 -0.00357 0.00000 -0.01875 -0.01901 -2.65604 D41 -2.01329 -0.00627 0.00000 -0.03890 -0.03914 -2.05243 D42 -1.55532 0.00876 0.00000 0.04033 0.03998 -1.51534 D43 0.92864 0.00129 0.00000 0.01236 0.01255 0.94119 D44 0.09489 -0.00899 0.00000 -0.04975 -0.04993 0.04496 D45 0.55286 0.00603 0.00000 0.02948 0.02919 0.58205 D46 3.03681 -0.00143 0.00000 0.00151 0.00176 3.03858 D47 2.21029 -0.00745 0.00000 -0.04293 -0.04338 2.16691 D48 2.66826 0.00758 0.00000 0.03630 0.03574 2.70400 D49 -1.13097 0.00012 0.00000 0.00833 0.00831 -1.12266 D50 1.74831 0.00656 0.00000 0.02812 0.02767 1.77598 D51 -0.68627 0.00823 0.00000 0.03835 0.03838 -0.64788 D52 -3.08119 -0.00326 0.00000 -0.03103 -0.03118 -3.11236 D53 0.05482 -0.00183 0.00000 -0.02310 -0.02315 0.03167 D54 -0.87138 -0.00233 0.00000 -0.02060 -0.02083 -0.89221 D55 2.26462 -0.00091 0.00000 -0.01266 -0.01280 2.25182 D56 1.03641 0.00076 0.00000 0.00916 0.01011 1.04652 D57 -2.11077 0.00218 0.00000 0.01709 0.01815 -2.09263 D58 1.72816 -0.00102 0.00000 0.00443 0.00314 1.73129 D59 -1.41902 0.00040 0.00000 0.01236 0.01117 -1.40786 D60 2.91666 0.00038 0.00000 0.00601 0.00587 2.92253 D61 -1.30761 0.00057 0.00000 0.01003 0.00993 -1.29768 D62 0.79941 0.00201 0.00000 0.02049 0.02080 0.82021 D63 -1.17446 0.00083 0.00000 0.00743 0.00756 -1.16690 D64 0.88446 0.00102 0.00000 0.01145 0.01161 0.89607 D65 2.99148 0.00246 0.00000 0.02191 0.02248 3.01396 D66 0.98904 -0.00127 0.00000 -0.01145 -0.01197 0.97707 D67 3.04796 -0.00108 0.00000 -0.00743 -0.00791 3.04004 D68 -1.12821 0.00036 0.00000 0.00303 0.00296 -1.12525 D69 0.53807 0.00307 0.00000 0.02155 0.02250 0.56057 D70 2.59699 0.00326 0.00000 0.02558 0.02655 2.62354 D71 -1.57918 0.00470 0.00000 0.03603 0.03742 -1.54175 D72 2.08910 0.00494 0.00000 0.04888 0.04939 2.13849 D73 -0.97802 -0.00115 0.00000 -0.00132 -0.00253 -0.98055 D74 1.62058 -0.00783 0.00000 -0.07646 -0.07570 1.54487 D75 -0.01519 0.00686 0.00000 0.07029 0.07076 0.05557 D76 -3.08231 0.00077 0.00000 0.02009 0.01884 -3.06347 D77 -0.48371 -0.00590 0.00000 -0.05505 -0.05434 -0.53805 D78 -2.13857 0.00601 0.00000 0.05640 0.05783 -2.08074 D79 1.07749 -0.00008 0.00000 0.00620 0.00591 1.08340 D80 -2.60709 -0.00676 0.00000 -0.06894 -0.06726 -2.67436 D81 -1.68165 -0.00589 0.00000 -0.06172 -0.06060 -1.74225 D82 0.75316 -0.00744 0.00000 -0.06866 -0.06914 0.68401 D83 0.02596 0.00049 0.00000 -0.00648 -0.00644 0.01953 D84 2.12766 -0.00126 0.00000 -0.01323 -0.01338 2.11428 D85 -2.05400 -0.00152 0.00000 -0.01409 -0.01424 -2.06824 D86 -2.07612 0.00162 0.00000 0.00666 0.00688 -2.06924 D87 0.02558 -0.00013 0.00000 -0.00009 -0.00007 0.02551 D88 2.12710 -0.00039 0.00000 -0.00095 -0.00092 2.12618 D89 2.10779 0.00174 0.00000 0.00695 0.00715 2.11494 D90 -2.07370 -0.00002 0.00000 0.00020 0.00020 -2.07350 D91 0.02782 -0.00028 0.00000 -0.00066 -0.00065 0.02717 D92 2.88050 -0.00723 0.00000 -0.03914 -0.03798 2.84252 D93 2.48433 -0.00696 0.00000 -0.03758 -0.03680 2.44752 D94 -0.04000 0.00068 0.00000 -0.00793 -0.00758 -0.04758 D95 3.05401 0.00465 0.00000 0.02558 0.02600 3.08001 D96 -3.06122 -0.00424 0.00000 -0.04006 -0.03966 -3.10088 D97 0.03279 -0.00028 0.00000 -0.00655 -0.00608 0.02671 D98 -3.01182 0.00719 0.00000 0.05526 0.05382 -2.95800 D99 -2.89738 0.00824 0.00000 0.06090 0.06012 -2.83725 D100 2.96962 -0.00669 0.00000 -0.05335 -0.05201 2.91761 D101 2.85496 -0.00768 0.00000 -0.06056 -0.05903 2.79593 D102 -0.01931 -0.00067 0.00000 0.01707 0.01630 -0.00300 D103 -0.10769 -0.00052 0.00000 0.02002 0.02067 -0.08702 D104 0.05547 -0.00095 0.00000 0.01906 0.01760 0.07306 D105 -0.03292 -0.00079 0.00000 0.02201 0.02196 -0.01096 D106 -2.86205 0.00670 0.00000 0.06264 0.05945 -2.80259 D107 -2.48688 0.00724 0.00000 0.06327 0.06114 -2.42573 Item Value Threshold Converged? Maximum Force 0.016965 0.000450 NO RMS Force 0.004101 0.000300 NO Maximum Displacement 0.165385 0.001800 NO RMS Displacement 0.019026 0.001200 NO Predicted change in Energy=-2.623328D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.085779 0.884346 -0.786241 2 8 0 0.181669 5.387618 -0.836895 3 6 0 0.647659 4.294544 -0.657079 4 6 0 0.601393 1.961543 -0.647552 5 8 0 -0.128978 3.143235 -0.764009 6 6 0 4.428541 3.700396 -1.327822 7 6 0 3.705531 4.370482 -0.221376 8 6 0 3.650432 1.739721 -0.241328 9 6 0 4.404191 2.394829 -1.335345 10 1 0 4.937031 4.292795 -2.061014 11 1 0 4.889105 1.793539 -2.077355 12 1 0 3.724180 0.669084 -0.333375 13 1 0 3.827891 5.437615 -0.287010 14 6 0 4.048572 2.249398 1.161326 15 1 0 3.320759 1.900850 1.874531 16 1 0 5.017768 1.833091 1.418861 17 6 0 4.097823 3.820559 1.168814 18 1 0 3.412313 4.209181 1.902822 19 1 0 5.098419 4.171786 1.403393 20 6 0 2.011580 3.849625 -0.404986 21 1 0 2.482525 4.722324 -0.912643 22 6 0 1.978859 2.361359 -0.442232 23 1 0 2.416825 1.453719 -0.929859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.504578 0.000000 3 C 3.458590 1.201787 0.000000 4 C 1.202267 3.456878 2.333479 0.000000 5 O 2.269184 2.266951 1.392879 1.394059 0.000000 6 C 5.204136 4.596048 3.885612 4.258338 4.625937 7 C 5.057156 3.719010 3.089690 3.952251 4.062517 8 C 3.706123 5.068942 3.964419 3.083969 4.065340 9 C 4.607793 5.199513 4.263859 3.888711 4.629920 10 H 6.064423 5.030962 4.513286 5.121559 5.354266 11 H 5.056238 6.051124 5.124653 4.522945 5.359824 12 H 3.672790 5.921780 4.765891 3.394253 4.599314 13 H 5.914803 3.687792 3.399623 4.756401 4.598752 14 C 4.621699 5.366027 4.365252 3.903580 4.685913 15 H 4.310230 5.418788 4.391387 3.709385 4.517311 16 H 5.485171 6.411782 5.428271 4.877594 5.741985 17 C 5.342292 4.670632 3.932197 4.356621 4.696851 18 H 5.417695 4.396797 3.768779 4.411072 4.559492 19 H 6.381874 5.538192 4.906106 5.414314 5.751628 20 C 3.556255 2.429103 1.456635 2.369033 2.282515 21 H 4.526638 2.396308 1.901327 3.351245 3.055416 22 C 2.425626 3.541736 2.357001 1.448938 2.271089 23 H 2.403869 4.525497 3.357773 1.906141 3.059915 6 7 8 9 10 6 C 0.000000 7 C 1.481885 0.000000 8 C 2.372798 2.631413 0.000000 9 C 1.305816 2.373238 1.481281 0.000000 10 H 1.071014 2.215152 3.388920 2.100664 0.000000 11 H 2.100005 3.389121 2.215446 1.071106 2.499769 12 H 3.267093 3.703139 1.077114 2.108211 4.193689 13 H 2.112345 1.076129 3.702431 3.269507 2.384931 14 C 2.906136 2.555100 1.544578 2.526060 3.917691 15 H 3.836745 3.261895 2.147442 3.423616 4.880805 16 H 3.373171 3.294039 2.152800 2.877095 4.262182 17 C 2.521310 1.545618 2.553144 2.897824 3.370322 18 H 3.424710 2.150398 3.279072 3.842060 4.247794 19 H 2.851399 2.149300 3.273639 3.337697 3.470275 20 C 2.591447 1.781705 2.676624 2.950693 3.390736 21 H 2.236893 1.448236 3.272704 3.047739 2.743693 22 C 2.928862 2.658336 1.794702 2.584765 3.886089 23 H 3.041863 3.266530 1.441409 2.236008 3.961225 11 12 13 14 15 11 H 0.000000 12 H 2.379688 0.000000 13 H 4.196523 4.769884 0.000000 14 C 3.376885 2.199261 3.508719 0.000000 15 H 4.253073 2.560243 4.175902 1.076968 0.000000 16 H 3.498806 2.469537 4.161538 1.085807 1.758427 17 C 3.908011 3.511122 2.192523 1.571951 2.187956 18 H 4.884470 4.198824 2.545019 2.189839 2.310320 19 H 4.220839 4.144131 2.464554 2.203714 2.922191 20 C 3.912091 3.613027 2.415495 3.027110 3.272288 21 H 3.965598 4.278553 1.647139 3.587369 4.053603 22 C 3.386086 2.433473 3.592543 2.620619 2.716644 23 H 2.746705 1.637261 4.275019 2.769252 2.980206 16 17 18 19 20 16 H 0.000000 17 C 2.204281 0.000000 18 H 2.908179 1.076902 0.000000 19 H 2.340137 1.086085 1.758914 0.000000 20 C 4.053392 2.613446 2.723474 3.592018 0.000000 21 H 4.495669 2.784749 3.009097 3.536950 1.114051 22 C 3.602458 3.035579 3.311875 4.051621 1.489091 23 H 3.524956 3.582194 4.075249 4.474696 2.485977 21 22 23 21 H 0.000000 22 C 2.459497 0.000000 23 H 3.269311 1.119556 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.207594 2.260672 0.015416 2 8 0 -2.237497 -2.243791 0.027065 3 6 0 -1.718996 -1.162552 -0.052754 4 6 0 -1.703153 1.170847 -0.041734 5 8 0 -2.472522 0.008733 -0.072773 6 6 0 1.893722 -0.677094 1.292822 7 6 0 1.364437 -1.318827 0.066439 8 6 0 1.373906 1.312233 0.108534 9 6 0 1.901793 0.628558 1.311911 10 1 0 2.246862 -1.288667 2.098018 11 1 0 2.260672 1.210771 2.136230 12 1 0 1.457250 2.379731 0.225481 13 1 0 1.445694 -2.389370 0.139835 14 6 0 2.004476 0.802403 -1.206067 15 1 0 1.425833 1.176073 -2.033958 16 1 0 3.014493 1.193967 -1.280364 17 6 0 2.014098 -0.769417 -1.223919 18 1 0 1.461954 -1.133622 -2.073748 19 1 0 3.031252 -1.146110 -1.279439 20 6 0 -0.321058 -0.753225 -0.050513 21 1 0 0.028528 -1.642267 0.522641 22 6 0 -0.321892 0.735057 -0.001442 23 1 0 0.044365 1.626691 0.567987 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2688726 0.7318673 0.5660468 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 804.9056187415 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.32D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\final project\Dielsalder_react_prod_ENDO_Qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.002034 0.000144 -0.000931 Ang= -0.26 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.343119583 A.U. after 14 cycles NFock= 14 Conv=0.85D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000827988 0.000904352 -0.001903480 2 8 0.001343149 -0.001524836 -0.000929820 3 6 -0.012430629 0.004713634 0.039756805 4 6 -0.009971935 -0.003197789 0.038633302 5 8 0.001252683 0.000836825 -0.005200269 6 6 0.001764949 0.005716017 -0.001989054 7 6 0.004187898 0.002047521 0.059955993 8 6 0.003372074 -0.002404236 0.055224446 9 6 0.002110787 -0.005350698 -0.002077934 10 1 -0.000513793 -0.000077510 -0.000363375 11 1 -0.000482604 0.000049717 -0.000201002 12 1 -0.002867866 -0.004511239 0.008095454 13 1 -0.002408771 0.004686429 0.007169974 14 6 0.004763423 0.005288204 -0.002840873 15 1 0.000452080 -0.001350162 -0.000054949 16 1 0.000396561 0.001945911 0.000230947 17 6 0.005937812 -0.005292347 -0.003585448 18 1 0.000296658 0.001169773 -0.000240654 19 1 0.000240199 -0.002094580 0.000633546 20 6 0.027654682 0.016548368 -0.032874917 21 1 -0.026791274 -0.026573199 -0.066014478 22 6 0.025159957 -0.021507415 -0.027478392 23 1 -0.024294028 0.029977259 -0.063945820 ------------------------------------------------------------------- Cartesian Forces: Max 0.066014478 RMS 0.019340739 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017884546 RMS 0.004764767 Search for a saddle point. Step number 18 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04227 -0.02560 0.00131 0.00214 0.00440 Eigenvalues --- 0.00888 0.01132 0.01368 0.01502 0.01663 Eigenvalues --- 0.01966 0.02102 0.02516 0.02621 0.02802 Eigenvalues --- 0.03081 0.03553 0.03595 0.03887 0.03894 Eigenvalues --- 0.04071 0.04378 0.04485 0.04748 0.05765 Eigenvalues --- 0.06705 0.06825 0.07838 0.08020 0.08608 Eigenvalues --- 0.11568 0.12003 0.12361 0.12481 0.12849 Eigenvalues --- 0.13381 0.15749 0.17256 0.19566 0.20348 Eigenvalues --- 0.22043 0.23902 0.24010 0.24741 0.24984 Eigenvalues --- 0.25515 0.26007 0.27479 0.28447 0.29630 Eigenvalues --- 0.30014 0.30252 0.30708 0.30933 0.31624 Eigenvalues --- 0.33732 0.34527 0.35594 0.35646 0.46067 Eigenvalues --- 0.56825 0.85419 0.866341000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: A59 R18 D16 D7 R13 1 0.22861 -0.22715 -0.22030 -0.20824 0.20715 A50 A58 A55 A57 R17 1 -0.20391 0.17830 -0.16804 0.16311 0.16126 QST in optimization variable space. Eigenvectors 1 and 2 swapped, overlap= 0.6543 Tangent TS vect // Eig F Eigenval 1 R1 0.00282 -0.01633 0.06538 -0.02560 2 R2 0.00293 -0.01467 -0.00146 -0.04227 3 R3 -0.00626 -0.01809 -0.00049 0.00131 4 R4 0.00975 0.06106 0.00105 0.00214 5 R5 -0.00821 -0.01812 0.00250 0.00440 6 R6 0.00863 0.07601 -0.00440 0.00888 7 R7 0.00047 -0.01038 0.00349 0.01132 8 R8 0.00046 -0.00223 -0.00077 0.01368 9 R9 0.00425 0.00043 -0.00658 0.01502 10 R10 -0.01349 -0.00404 -0.00286 0.01663 11 R11 0.00457 0.01015 0.00525 0.01966 12 R12 -0.13874 -0.12149 -0.00231 0.02102 13 R13 -0.19302 0.25438 0.00135 0.02516 14 R14 0.00716 -0.00775 -0.00042 0.02621 15 R15 -0.00732 -0.00458 0.00110 0.02802 16 R16 -0.00807 0.01047 0.00050 0.03081 17 R17 -0.18747 -0.11142 -0.00124 0.03553 18 R18 -0.16470 0.25945 -0.00008 0.03595 19 R19 0.00423 0.00026 -0.00022 0.03887 20 R20 -0.21942 0.13157 -0.00180 0.03894 21 R21 -0.16822 0.12612 -0.00080 0.04071 22 R22 0.00808 0.00209 -0.00019 0.04378 23 R23 0.00641 -0.00112 -0.00088 0.04485 24 R24 -0.01774 0.01179 0.00093 0.04748 25 R25 0.00809 0.00170 0.00013 0.05765 26 R26 0.00635 -0.00104 0.00196 0.06705 27 R27 -0.03708 -0.04848 0.00084 0.06825 28 R28 0.00671 0.01734 -0.00038 0.07838 29 R29 -0.03221 -0.05452 0.00036 0.08020 30 A1 -0.01617 -0.00503 -0.00015 0.08608 31 A2 0.00158 -0.02003 -0.00001 0.11568 32 A3 0.01534 0.02289 -0.00003 0.12003 33 A4 -0.01457 -0.00191 0.00058 0.12361 34 A5 0.00319 -0.01682 -0.00040 0.12481 35 A6 0.01141 0.01690 -0.00110 0.12849 36 A7 -0.01140 -0.00357 0.00023 0.13381 37 A8 -0.00818 -0.01564 0.00059 0.15749 38 A9 0.00147 0.00660 0.00075 0.17256 39 A10 0.00670 0.00910 0.00115 0.19566 40 A11 -0.01611 -0.00863 -0.00028 0.20348 41 A12 -0.00727 -0.01055 0.00003 0.22043 42 A13 0.09109 0.00480 0.00007 0.23902 43 A14 0.15573 -0.07460 -0.00064 0.24010 44 A15 0.01398 0.01612 -0.00031 0.24741 45 A16 0.03886 -0.06566 -0.00018 0.24984 46 A17 -0.11931 0.06469 0.00004 0.25515 47 A18 -0.14115 0.10356 0.00066 0.26007 48 A19 -0.01007 -0.00614 -0.00140 0.27479 49 A20 -0.00165 -0.01234 -0.00057 0.28447 50 A21 0.10675 0.00244 0.00009 0.29630 51 A22 0.17230 -0.06084 -0.00008 0.30014 52 A23 0.00031 0.01492 0.00165 0.30252 53 A24 0.00524 -0.05791 -0.00005 0.30708 54 A25 -0.09590 0.05880 0.00013 0.30933 55 A26 -0.12506 0.09039 -0.00031 0.31624 56 A27 -0.00212 -0.01657 0.00010 0.33732 57 A28 0.00381 0.00841 0.00020 0.34527 58 A29 -0.00169 0.00813 0.00002 0.35594 59 A30 0.00409 -0.00443 0.00003 0.35646 60 A31 0.00160 0.02213 -0.00067 0.46067 61 A32 -0.00782 -0.01765 -0.00044 0.56825 62 A33 -0.00296 -0.00331 -0.00067 0.85419 63 A34 0.00844 -0.01029 -0.00027 0.86634 64 A35 -0.00325 0.01377 0.000001000.00000 65 A36 0.00673 -0.02242 0.000001000.00000 66 A37 -0.00223 -0.00330 0.000001000.00000 67 A38 -0.00048 0.02229 0.000001000.00000 68 A39 0.00470 -0.00940 0.000001000.00000 69 A40 -0.00833 0.01611 0.000001000.00000 70 A41 -0.00048 -0.00284 0.000001000.00000 71 A42 -0.02767 0.03552 0.000001000.00000 72 A43 -0.04520 -0.06992 0.000001000.00000 73 A44 -0.01154 -0.01654 0.000001000.00000 74 A45 -0.03936 0.16729 0.000001000.00000 75 A46 0.02594 -0.00714 0.000001000.00000 76 A47 -0.05675 -0.08646 0.000001000.00000 77 A48 0.04737 -0.10211 0.000001000.00000 78 A49 0.01970 -0.17078 0.000001000.00000 79 A50 0.08249 -0.22786 0.000001000.00000 80 A51 0.00414 0.02383 0.000001000.00000 81 A52 -0.00390 -0.01867 0.000001000.00000 82 A53 -0.05501 -0.07707 0.000001000.00000 83 A54 -0.00224 -0.00345 0.000001000.00000 84 A55 -0.00805 0.16479 0.000001000.00000 85 A56 -0.05891 -0.09574 0.000001000.00000 86 A57 0.04211 -0.09062 0.000001000.00000 87 A58 -0.02325 -0.16592 0.000001000.00000 88 A59 0.04968 -0.21848 0.000001000.00000 89 D1 0.00737 0.01439 0.000001000.00000 90 D2 -0.00307 0.04486 0.000001000.00000 91 D3 -0.16148 0.14288 0.000001000.00000 92 D4 0.03865 -0.09528 0.000001000.00000 93 D5 -0.00872 0.00683 0.000001000.00000 94 D6 -0.15041 0.10916 0.000001000.00000 95 D7 0.04972 -0.12900 0.000001000.00000 96 D8 0.00236 -0.02689 0.000001000.00000 97 D9 0.00154 -0.01714 0.000001000.00000 98 D10 0.00228 -0.04318 0.000001000.00000 99 D11 0.14843 -0.13333 0.000001000.00000 100 D12 -0.00073 -0.00556 0.000001000.00000 101 D13 -0.04283 0.08506 0.000001000.00000 102 D14 0.14846 -0.10446 0.000001000.00000 103 D15 -0.00070 0.02331 0.000001000.00000 104 D16 -0.04281 0.11392 0.000001000.00000 105 D17 0.00578 0.06267 0.000001000.00000 106 D18 0.00558 0.05621 0.000001000.00000 107 D19 0.09830 -0.01766 0.000001000.00000 108 D20 0.05030 -0.00525 0.000001000.00000 109 D21 0.00842 0.05066 0.000001000.00000 110 D22 0.00822 0.04419 0.000001000.00000 111 D23 0.10094 -0.02968 0.000001000.00000 112 D24 0.05294 -0.01727 0.000001000.00000 113 D25 -0.00021 0.00149 0.000001000.00000 114 D26 0.00260 -0.01337 0.000001000.00000 115 D27 -0.00300 0.01408 0.000001000.00000 116 D28 -0.00019 -0.00078 0.000001000.00000 117 D29 -0.01163 -0.05226 0.000001000.00000 118 D30 -0.02014 -0.02483 0.000001000.00000 119 D31 -0.01806 -0.03215 0.000001000.00000 120 D32 0.00463 -0.04517 0.000001000.00000 121 D33 -0.00388 -0.01774 0.000001000.00000 122 D34 -0.00180 -0.02506 0.000001000.00000 123 D35 0.02562 -0.01547 0.000001000.00000 124 D36 0.01711 0.01196 0.000001000.00000 125 D37 0.01919 0.00463 0.000001000.00000 126 D38 0.08417 -0.06516 0.000001000.00000 127 D39 0.07566 -0.03773 0.000001000.00000 128 D40 0.07774 -0.04506 0.000001000.00000 129 D41 0.09526 -0.11412 0.000001000.00000 130 D42 -0.14585 0.12694 0.000001000.00000 131 D43 -0.06111 0.02319 0.000001000.00000 132 D44 0.15589 -0.15780 0.000001000.00000 133 D45 -0.08522 0.08326 0.000001000.00000 134 D46 -0.00048 -0.02050 0.000001000.00000 135 D47 0.11685 -0.13191 0.000001000.00000 136 D48 -0.12426 0.10915 0.000001000.00000 137 D49 -0.03952 0.00539 0.000001000.00000 138 D50 -0.04918 0.10009 0.000001000.00000 139 D51 -0.10823 0.10441 0.000001000.00000 140 D52 -0.00553 -0.06096 0.000001000.00000 141 D53 -0.00822 -0.04677 0.000001000.00000 142 D54 -0.01460 -0.05562 0.000001000.00000 143 D55 -0.01729 -0.04143 0.000001000.00000 144 D56 -0.06833 0.00918 0.000001000.00000 145 D57 -0.07103 0.02337 0.000001000.00000 146 D58 -0.00867 -0.00041 0.000001000.00000 147 D59 -0.01136 0.01378 0.000001000.00000 148 D60 0.01982 0.02286 0.000001000.00000 149 D61 0.01949 0.02890 0.000001000.00000 150 D62 0.01169 0.04893 0.000001000.00000 151 D63 0.00496 0.01666 0.000001000.00000 152 D64 0.00462 0.02269 0.000001000.00000 153 D65 -0.00318 0.04273 0.000001000.00000 154 D66 -0.05101 -0.00726 0.000001000.00000 155 D67 -0.05134 -0.00123 0.000001000.00000 156 D68 -0.05914 0.01881 0.000001000.00000 157 D69 -0.14814 0.03019 0.000001000.00000 158 D70 -0.14847 0.03622 0.000001000.00000 159 D71 -0.15627 0.05625 0.000001000.00000 160 D72 -0.09382 0.11199 0.000001000.00000 161 D73 0.05652 -0.01668 0.000001000.00000 162 D74 0.15457 -0.10181 0.000001000.00000 163 D75 -0.15230 0.14830 0.000001000.00000 164 D76 -0.00196 0.01963 0.000001000.00000 165 D77 0.09610 -0.06550 0.000001000.00000 166 D78 -0.09200 0.12308 0.000001000.00000 167 D79 0.05834 -0.00559 0.000001000.00000 168 D80 0.15639 -0.09071 0.000001000.00000 169 D81 0.04415 -0.07949 0.000001000.00000 170 D82 0.16527 -0.08137 0.000001000.00000 171 D83 -0.00030 0.00143 0.000001000.00000 172 D84 0.00417 -0.02285 0.000001000.00000 173 D85 0.00126 -0.02212 0.000001000.00000 174 D86 -0.00574 0.02439 0.000001000.00000 175 D87 -0.00127 0.00011 0.000001000.00000 176 D88 -0.00418 0.00084 0.000001000.00000 177 D89 -0.00546 0.02638 0.000001000.00000 178 D90 -0.00098 0.00210 0.000001000.00000 179 D91 -0.00389 0.00283 0.000001000.00000 180 D92 0.11375 -0.10751 0.000001000.00000 181 D93 0.13435 -0.09751 0.000001000.00000 182 D94 -0.00043 0.00366 0.000001000.00000 183 D95 -0.09367 0.08408 0.000001000.00000 184 D96 0.09563 -0.08279 0.000001000.00000 185 D97 0.00239 -0.00237 0.000001000.00000 186 D98 -0.11918 0.12027 0.000001000.00000 187 D99 -0.13917 0.12547 0.000001000.00000 188 D100 0.11077 -0.12396 0.000001000.00000 189 D101 0.13287 -0.13557 0.000001000.00000 190 D102 0.00303 -0.01087 0.000001000.00000 191 D103 -0.00174 -0.00930 0.000001000.00000 192 D104 0.00913 -0.01809 0.000001000.00000 193 D105 0.00435 -0.01651 0.000001000.00000 194 D106 -0.13347 0.09793 0.000001000.00000 195 D107 -0.15876 0.07780 0.000001000.00000 RFO step: Lambda0=5.381806362D-02 Lambda=-4.23232265D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.370 Iteration 1 RMS(Cart)= 0.01878225 RMS(Int)= 0.00124421 Iteration 2 RMS(Cart)= 0.00080924 RMS(Int)= 0.00082700 Iteration 3 RMS(Cart)= 0.00000158 RMS(Int)= 0.00082700 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00082700 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27196 -0.00095 0.00000 0.00142 0.00142 2.27338 R2 2.27105 -0.00177 0.00000 0.00526 0.00526 2.27631 R3 2.63216 -0.00131 0.00000 0.01540 0.01539 2.64755 R4 2.75264 0.00451 0.00000 -0.03238 -0.03236 2.72028 R5 2.63439 -0.00019 0.00000 -0.00177 -0.00181 2.63258 R6 2.73810 0.00433 0.00000 0.00060 0.00058 2.73868 R7 2.80036 -0.00035 0.00000 -0.00172 -0.00179 2.79857 R8 2.46763 -0.00044 0.00000 0.00033 0.00060 2.46824 R9 2.02392 -0.00004 0.00000 -0.00045 -0.00045 2.02348 R10 2.03359 -0.00026 0.00000 0.00183 0.00157 2.03515 R11 2.92079 0.00106 0.00000 -0.00234 -0.00234 2.91845 R12 3.36694 -0.00398 0.00000 0.09387 0.09138 3.45832 R13 2.73677 0.01788 0.00000 -0.12682 -0.12794 2.60883 R14 2.79922 -0.00006 0.00000 0.00325 0.00356 2.80278 R15 2.03545 -0.00056 0.00000 0.00031 0.00035 2.03580 R16 2.91883 0.00087 0.00000 -0.00487 -0.00511 2.91372 R17 3.39150 -0.00453 0.00000 0.00589 0.00603 3.39752 R18 2.72387 0.01680 0.00000 -0.01974 -0.01977 2.70410 R19 2.02410 -0.00011 0.00000 0.00033 0.00033 2.02443 R20 3.09397 0.01043 0.00000 -0.00492 -0.00473 3.08924 R21 3.11264 0.01082 0.00000 -0.04528 -0.04464 3.06800 R22 2.03517 0.00010 0.00000 -0.00082 -0.00082 2.03435 R23 2.05188 -0.00034 0.00000 0.00057 0.00057 2.05244 R24 2.97056 -0.00002 0.00000 -0.00485 -0.00519 2.96536 R25 2.03505 0.00007 0.00000 -0.00012 -0.00012 2.03493 R26 2.05240 -0.00032 0.00000 -0.00041 -0.00041 2.05200 R27 2.10525 -0.00328 0.00000 0.02434 0.02862 2.13387 R28 2.81397 0.00060 0.00000 -0.00526 -0.00509 2.80889 R29 2.11565 -0.00525 0.00000 -0.00476 -0.00482 2.11083 A1 2.12247 0.00015 0.00000 0.00153 0.00137 2.12384 A2 2.30067 -0.00108 0.00000 0.01394 0.01381 2.31448 A3 1.85762 0.00082 0.00000 -0.01333 -0.01351 1.84411 A4 2.12369 -0.00018 0.00000 0.00097 0.00097 2.12466 A5 2.30675 -0.00062 0.00000 -0.00158 -0.00156 2.30519 A6 1.85044 0.00067 0.00000 -0.00027 -0.00039 1.85004 A7 1.98462 0.00016 0.00000 0.00198 0.00186 1.98649 A8 2.03454 -0.00101 0.00000 -0.00062 -0.00113 2.03341 A9 2.08595 0.00059 0.00000 0.00147 0.00172 2.08767 A10 2.16268 0.00043 0.00000 -0.00083 -0.00058 2.16210 A11 1.92558 -0.00028 0.00000 0.01227 0.01249 1.93807 A12 1.96801 -0.00014 0.00000 0.00853 0.00838 1.97639 A13 1.82837 -0.00003 0.00000 -0.00933 -0.00944 1.81892 A14 1.73705 -0.00543 0.00000 0.03612 0.03646 1.77351 A15 1.95932 0.00128 0.00000 -0.01132 -0.01154 1.94777 A16 1.97329 -0.00443 0.00000 0.03616 0.03476 2.00804 A17 1.80286 0.00356 0.00000 -0.03766 -0.03642 1.76644 A18 2.38925 0.00565 0.00000 -0.06343 -0.06472 2.32453 A19 1.91946 -0.00002 0.00000 -0.00066 -0.00057 1.91889 A20 1.97534 -0.00019 0.00000 0.00665 0.00665 1.98199 A21 1.81119 0.00012 0.00000 0.00372 0.00338 1.81457 A22 1.74209 -0.00523 0.00000 -0.00791 -0.00804 1.73404 A23 1.96920 0.00096 0.00000 0.00413 0.00401 1.97322 A24 1.98067 -0.00444 0.00000 -0.00247 -0.00248 1.97819 A25 1.80025 0.00349 0.00000 -0.01197 -0.01166 1.78859 A26 2.37441 0.00535 0.00000 -0.00745 -0.00745 2.36696 A27 2.03466 -0.00102 0.00000 0.01344 0.01327 2.04793 A28 2.16134 0.00053 0.00000 -0.00709 -0.00700 2.15434 A29 2.08718 0.00049 0.00000 -0.00635 -0.00626 2.08092 A30 1.89694 -0.00027 0.00000 -0.00084 -0.00073 1.89622 A31 1.89542 0.00132 0.00000 0.00373 0.00379 1.89922 A32 1.92007 -0.00107 0.00000 -0.00358 -0.00388 1.91619 A33 1.89870 -0.00022 0.00000 0.00026 0.00021 1.89891 A34 1.91930 -0.00092 0.00000 0.00213 0.00206 1.92137 A35 1.93277 0.00118 0.00000 -0.00163 -0.00139 1.93138 A36 1.92131 -0.00124 0.00000 0.01848 0.01842 1.93973 A37 1.89979 -0.00026 0.00000 0.00130 0.00117 1.90096 A38 1.88919 0.00157 0.00000 -0.01694 -0.01688 1.87231 A39 1.92196 -0.00104 0.00000 0.00184 0.00155 1.92351 A40 1.93170 0.00124 0.00000 -0.00589 -0.00558 1.92612 A41 1.89920 -0.00025 0.00000 0.00084 0.00081 1.90001 A42 2.53007 0.00207 0.00000 -0.02496 -0.02573 2.50434 A43 1.64857 -0.00383 0.00000 0.04037 0.04154 1.69011 A44 1.85498 -0.00072 0.00000 0.02284 0.02276 1.87774 A45 0.94720 0.01007 0.00000 -0.09578 -0.09419 0.85301 A46 1.89193 -0.00059 0.00000 -0.00270 -0.00268 1.88925 A47 3.50354 -0.00455 0.00000 0.06321 0.06430 3.56784 A48 2.56563 -0.00692 0.00000 0.06702 0.06355 2.62918 A49 1.51994 -0.00938 0.00000 0.10457 0.10482 1.62476 A50 2.10875 -0.01396 0.00000 0.12874 0.12869 2.23744 A51 2.50771 0.00151 0.00000 0.00725 0.00736 2.51507 A52 1.87572 -0.00087 0.00000 -0.01262 -0.01260 1.86312 A53 1.65738 -0.00362 0.00000 0.01617 0.01634 1.67372 A54 1.89960 -0.00053 0.00000 0.00495 0.00451 1.90412 A55 0.93177 0.00971 0.00000 -0.01144 -0.01153 0.92024 A56 3.53310 -0.00449 0.00000 0.00355 0.00375 3.53684 A57 2.65169 -0.00729 0.00000 -0.02521 -0.02516 2.62653 A58 1.53667 -0.00856 0.00000 0.01423 0.01445 1.55112 A59 2.14387 -0.01334 0.00000 0.00892 0.00899 2.15286 D1 3.04175 0.00067 0.00000 0.00400 0.00362 3.04537 D2 -0.03327 0.00230 0.00000 -0.02586 -0.02611 -0.05938 D3 -0.02176 0.00911 0.00000 -0.06095 -0.05886 -0.08061 D4 -0.45146 -0.00664 0.00000 0.06078 0.05783 -0.39363 D5 -3.01708 0.00028 0.00000 -0.00625 -0.00573 -3.02281 D6 3.04375 0.00732 0.00000 -0.02769 -0.02537 3.01838 D7 2.61405 -0.00843 0.00000 0.09404 0.09132 2.70537 D8 0.04842 -0.00151 0.00000 0.02702 0.02777 0.07618 D9 -3.07397 -0.00030 0.00000 0.02588 0.02607 -3.04790 D10 0.00294 -0.00207 0.00000 0.01361 0.01350 0.01644 D11 -0.02377 -0.00895 0.00000 0.02181 0.02193 -0.00184 D12 3.09545 -0.00102 0.00000 -0.01002 -0.00998 3.08547 D13 0.44375 0.00627 0.00000 0.01519 0.01519 0.45894 D14 -3.09107 -0.00695 0.00000 0.03577 0.03619 -3.05489 D15 0.02814 0.00099 0.00000 0.00393 0.00428 0.03243 D16 -2.62355 0.00828 0.00000 0.02914 0.02945 -2.59410 D17 3.09660 0.00417 0.00000 -0.02848 -0.02847 3.06813 D18 0.89040 0.00280 0.00000 -0.02974 -0.02965 0.86076 D19 -1.05770 -0.00130 0.00000 0.01582 0.01450 -1.04321 D20 -1.74212 0.00055 0.00000 0.01676 0.01871 -1.72341 D21 -0.03958 0.00275 0.00000 -0.03148 -0.03157 -0.07115 D22 -2.24577 0.00138 0.00000 -0.03274 -0.03275 -2.27853 D23 2.08930 -0.00271 0.00000 0.01281 0.01139 2.10070 D24 1.40489 -0.00086 0.00000 0.01376 0.01560 1.42049 D25 0.00579 0.00008 0.00000 -0.00264 -0.00252 0.00327 D26 -3.13836 -0.00146 0.00000 -0.00193 -0.00197 -3.14033 D27 -3.14148 0.00156 0.00000 0.00051 0.00074 -3.14074 D28 -0.00244 0.00002 0.00000 0.00122 0.00129 -0.00115 D29 -0.84774 -0.00271 0.00000 0.03248 0.03227 -0.81547 D30 -2.95586 -0.00051 0.00000 0.01803 0.01804 -2.93783 D31 1.26568 -0.00096 0.00000 0.02585 0.02583 1.29151 D32 -3.03576 -0.00326 0.00000 0.01824 0.01807 -3.01769 D33 1.13930 -0.00106 0.00000 0.00379 0.00383 1.14314 D34 -0.92234 -0.00150 0.00000 0.01161 0.01163 -0.91071 D35 1.11608 -0.00084 0.00000 0.00448 0.00491 1.12100 D36 -0.99203 0.00136 0.00000 -0.00997 -0.00933 -1.00136 D37 -3.05368 0.00091 0.00000 -0.00215 -0.00153 -3.05521 D38 1.51373 -0.00560 0.00000 0.02310 0.02196 1.53569 D39 -0.59439 -0.00340 0.00000 0.00865 0.00772 -0.58667 D40 -2.65604 -0.00385 0.00000 0.01647 0.01552 -2.64052 D41 -2.05243 -0.00726 0.00000 0.05106 0.05048 -2.00196 D42 -1.51534 0.00907 0.00000 -0.06796 -0.06867 -1.58401 D43 0.94119 0.00168 0.00000 -0.00317 -0.00170 0.93949 D44 0.04496 -0.01006 0.00000 0.07996 0.07931 0.12427 D45 0.58205 0.00627 0.00000 -0.03906 -0.03983 0.54222 D46 3.03858 -0.00113 0.00000 0.02573 0.02714 3.06572 D47 2.16691 -0.00860 0.00000 0.06143 0.05972 2.22662 D48 2.70400 0.00773 0.00000 -0.05759 -0.05942 2.64457 D49 -1.12266 0.00033 0.00000 0.00721 0.00754 -1.11512 D50 1.77598 0.00676 0.00000 -0.05906 -0.06050 1.71548 D51 -0.64788 0.00857 0.00000 -0.04861 -0.04851 -0.69640 D52 -3.11236 -0.00397 0.00000 0.00860 0.00844 -3.10392 D53 0.03167 -0.00249 0.00000 0.00793 0.00792 0.03959 D54 -0.89221 -0.00285 0.00000 0.01879 0.01862 -0.87359 D55 2.25182 -0.00138 0.00000 0.01811 0.01810 2.26992 D56 1.04652 0.00122 0.00000 0.00971 0.00970 1.05622 D57 -2.09263 0.00269 0.00000 0.00903 0.00918 -2.08345 D58 1.73129 -0.00089 0.00000 0.00534 0.00510 1.73639 D59 -1.40786 0.00058 0.00000 0.00467 0.00457 -1.40328 D60 2.92253 0.00056 0.00000 -0.01181 -0.01193 2.91060 D61 -1.29768 0.00088 0.00000 -0.00987 -0.00994 -1.30763 D62 0.82021 0.00250 0.00000 -0.01172 -0.01166 0.80855 D63 -1.16690 0.00117 0.00000 -0.00380 -0.00377 -1.17068 D64 0.89607 0.00149 0.00000 -0.00186 -0.00179 0.89428 D65 3.01396 0.00311 0.00000 -0.00371 -0.00350 3.01046 D66 0.97707 -0.00143 0.00000 -0.01234 -0.01216 0.96491 D67 3.04004 -0.00110 0.00000 -0.01040 -0.01018 3.02986 D68 -1.12525 0.00051 0.00000 -0.01225 -0.01189 -1.13714 D69 0.56057 0.00354 0.00000 0.00521 0.00522 0.56579 D70 2.62354 0.00387 0.00000 0.00716 0.00720 2.63074 D71 -1.54175 0.00548 0.00000 0.00530 0.00549 -1.53626 D72 2.13849 0.00671 0.00000 -0.02241 -0.02253 2.11596 D73 -0.98055 -0.00129 0.00000 0.00980 0.00992 -0.97063 D74 1.54487 -0.00899 0.00000 -0.01834 -0.01827 1.52660 D75 0.05557 0.00898 0.00000 -0.02268 -0.02269 0.03288 D76 -3.06347 0.00099 0.00000 0.00954 0.00976 -3.05371 D77 -0.53805 -0.00671 0.00000 -0.01861 -0.01843 -0.55647 D78 -2.08074 0.00795 0.00000 -0.01842 -0.01858 -2.09932 D79 1.08340 -0.00005 0.00000 0.01379 0.01387 1.09727 D80 -2.67436 -0.00774 0.00000 -0.01435 -0.01432 -2.68868 D81 -1.74225 -0.00675 0.00000 -0.01592 -0.01563 -1.75788 D82 0.68401 -0.00865 0.00000 -0.02722 -0.02690 0.65711 D83 0.01953 0.00008 0.00000 -0.01590 -0.01584 0.00368 D84 2.11428 -0.00169 0.00000 -0.00140 -0.00145 2.11282 D85 -2.06824 -0.00187 0.00000 -0.00296 -0.00303 -2.07127 D86 -2.06924 0.00167 0.00000 -0.01395 -0.01381 -2.08305 D87 0.02551 -0.00010 0.00000 0.00055 0.00058 0.02608 D88 2.12618 -0.00028 0.00000 -0.00101 -0.00100 2.12518 D89 2.11494 0.00178 0.00000 -0.01461 -0.01452 2.10042 D90 -2.07350 0.00001 0.00000 -0.00011 -0.00013 -2.07363 D91 0.02717 -0.00017 0.00000 -0.00167 -0.00171 0.02547 D92 2.84252 -0.00745 0.00000 0.04968 0.05338 2.89590 D93 2.44752 -0.00724 0.00000 0.04238 0.04276 2.49028 D94 -0.04758 0.00040 0.00000 -0.01971 -0.02065 -0.06824 D95 3.08001 0.00540 0.00000 -0.03952 -0.04032 3.03969 D96 -3.10088 -0.00519 0.00000 0.01624 0.01546 -3.08542 D97 0.02671 -0.00019 0.00000 -0.00357 -0.00420 0.02251 D98 -2.95800 0.00811 0.00000 -0.03485 -0.03600 -2.99401 D99 -2.83725 0.00927 0.00000 -0.03083 -0.03210 -2.86935 D100 2.91761 -0.00765 0.00000 0.03818 0.03933 2.95694 D101 2.79593 -0.00870 0.00000 0.03973 0.03999 2.83591 D102 -0.00300 -0.00018 0.00000 0.03998 0.04132 0.03832 D103 -0.08702 0.00036 0.00000 0.04824 0.04945 -0.03758 D104 0.07306 -0.00069 0.00000 0.04739 0.04777 0.12083 D105 -0.01096 -0.00015 0.00000 0.05564 0.05590 0.04493 D106 -2.80259 0.00737 0.00000 -0.00511 -0.00520 -2.80780 D107 -2.42573 0.00773 0.00000 0.01063 0.01053 -2.41520 Item Value Threshold Converged? Maximum Force 0.017885 0.000450 NO RMS Force 0.004765 0.000300 NO Maximum Displacement 0.162121 0.001800 NO RMS Displacement 0.018863 0.001200 NO Predicted change in Energy= 1.583888D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.080211 0.872358 -0.778093 2 8 0 0.186283 5.384484 -0.873157 3 6 0 0.651686 4.290178 -0.681106 4 6 0 0.594134 1.950443 -0.633617 5 8 0 -0.132065 3.131954 -0.765502 6 6 0 4.430171 3.708290 -1.340047 7 6 0 3.724493 4.386787 -0.228814 8 6 0 3.652976 1.739591 -0.242215 9 6 0 4.394587 2.402642 -1.342287 10 1 0 4.933668 4.292965 -2.082482 11 1 0 4.867634 1.800557 -2.091529 12 1 0 3.731646 0.669511 -0.338702 13 1 0 3.870725 5.452914 -0.271538 14 6 0 4.043372 2.249852 1.159428 15 1 0 3.313187 1.899851 1.868829 16 1 0 5.013390 1.839201 1.424116 17 6 0 4.087196 3.818443 1.160623 18 1 0 3.396823 4.209313 1.888763 19 1 0 5.086619 4.168255 1.401240 20 6 0 1.987490 3.835520 -0.396315 21 1 0 2.528071 4.728544 -0.826853 22 6 0 1.971391 2.349450 -0.423207 23 1 0 2.426179 1.460537 -0.923907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.514374 0.000000 3 C 3.466624 1.204570 0.000000 4 C 1.203020 3.466463 2.340925 0.000000 5 O 2.269581 2.277460 1.401025 1.393101 0.000000 6 C 5.223069 4.586742 3.879400 4.278347 4.634249 7 C 5.092515 3.732226 3.107417 3.987327 4.090926 8 C 3.715360 5.069644 3.963062 3.090981 4.066822 9 C 4.612366 5.178928 4.243733 3.892318 4.621165 10 H 6.079311 5.019118 4.505467 5.139861 5.361346 11 H 5.050355 6.020300 5.095265 4.517828 5.341157 12 H 3.683366 5.923362 4.765776 3.401726 4.601527 13 H 5.967084 3.733865 3.447016 4.809829 4.653299 14 C 4.621484 5.369773 4.365092 3.898961 4.681638 15 H 4.302798 5.425743 4.393110 3.695679 4.508607 16 H 5.488238 6.414628 5.428048 4.876111 5.739455 17 C 5.337973 4.669675 3.926478 4.348586 4.688644 18 H 5.408077 4.395088 3.761189 4.395447 4.545204 19 H 6.377817 5.537634 4.900986 5.407565 5.744855 20 C 3.544544 2.423018 1.439511 2.356112 2.263585 21 H 4.567775 2.432360 1.932415 3.390472 3.103093 22 C 2.425759 3.549718 2.361050 1.449247 2.270244 23 H 2.422970 4.518526 3.348828 1.918506 3.059958 6 7 8 9 10 6 C 0.000000 7 C 1.480938 0.000000 8 C 2.384333 2.648195 0.000000 9 C 1.306135 2.371852 1.483166 0.000000 10 H 1.070777 2.215173 3.398010 2.100433 0.000000 11 H 2.096556 3.386010 2.213385 1.071280 2.493299 12 H 3.274875 3.718906 1.077298 2.109601 4.197028 13 H 2.120944 1.076958 3.719818 3.274920 2.398926 14 C 2.919594 2.568149 1.541875 2.530865 3.934072 15 H 3.849024 3.279348 2.144212 3.425419 4.895489 16 H 3.387364 3.299034 2.153441 2.890220 4.280600 17 C 2.526482 1.544377 2.545216 2.891979 3.385175 18 H 3.426958 2.150115 3.272034 3.833964 4.259070 19 H 2.856072 2.135467 3.264152 3.335153 3.489308 20 C 2.621738 1.830063 2.681512 2.956708 3.425257 21 H 2.218619 1.380534 3.246699 3.026447 2.748314 22 C 2.955104 2.694790 1.797891 2.592184 3.912228 23 H 3.039992 3.275929 1.430945 2.221989 3.956317 11 12 13 14 15 11 H 0.000000 12 H 2.375317 0.000000 13 H 4.200703 4.785896 0.000000 14 C 3.383784 2.199783 3.512418 0.000000 15 H 4.255655 2.561648 4.185245 1.076532 0.000000 16 H 3.518877 2.473574 4.152090 1.086107 1.758448 17 C 3.906077 3.505732 2.183905 1.569203 2.186696 18 H 4.879355 4.195700 2.537327 2.188479 2.311061 19 H 4.225327 4.135766 2.434530 2.197069 2.917080 20 C 3.912806 3.615109 2.485581 3.026769 3.261160 21 H 3.955511 4.261764 1.623517 3.519285 3.985550 22 C 3.387152 2.434714 3.641698 2.609168 2.693693 23 H 2.727573 1.634757 4.295507 2.752929 2.962964 16 17 18 19 20 16 H 0.000000 17 C 2.201059 0.000000 18 H 2.906306 1.076839 0.000000 19 H 2.330317 1.085870 1.759197 0.000000 20 C 4.056517 2.614022 2.710632 3.598128 0.000000 21 H 4.426282 2.684998 2.898085 3.438676 1.129196 22 C 3.595373 3.023753 3.291830 4.042438 1.486400 23 H 3.514293 3.558646 4.050806 4.451516 2.472114 21 22 23 21 H 0.000000 22 C 2.476472 0.000000 23 H 3.271036 1.117005 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.228156 2.250791 0.032263 2 8 0 -2.217086 -2.263570 0.032160 3 6 0 -1.706347 -1.175442 -0.046027 4 6 0 -1.714919 1.165467 -0.044654 5 8 0 -2.472841 -0.003032 -0.074544 6 6 0 1.901609 -0.687682 1.293559 7 6 0 1.395649 -1.327073 0.057290 8 6 0 1.367595 1.320140 0.123719 9 6 0 1.888252 0.618076 1.321970 10 1 0 2.253620 -1.298687 2.099366 11 1 0 2.229127 1.193788 2.158632 12 1 0 1.445712 2.385999 0.259415 13 1 0 1.513807 -2.396720 0.098905 14 6 0 1.994728 0.832043 -1.197585 15 1 0 1.409853 1.212550 -2.017375 16 1 0 3.003305 1.227747 -1.273859 17 6 0 2.011562 -0.736734 -1.230053 18 1 0 1.456703 -1.097197 -2.079629 19 1 0 3.031899 -1.102286 -1.296363 20 6 0 -0.333631 -0.743031 -0.075435 21 1 0 0.105671 -1.656316 0.422569 22 6 0 -0.329204 0.742125 -0.014786 23 1 0 0.043197 1.610268 0.581322 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2631872 0.7314099 0.5651150 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 804.1604876217 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.32D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\final project\Dielsalder_react_prod_ENDO_Qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 -0.004209 -0.000267 -0.003547 Ang= -0.63 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.326716365 A.U. after 15 cycles NFock= 15 Conv=0.52D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000845574 0.000472486 -0.001232963 2 8 0.000541631 -0.000897012 -0.001202350 3 6 -0.006059557 0.003023006 0.033250988 4 6 -0.010462930 -0.003158695 0.036113922 5 8 0.001441969 0.000583182 -0.004877638 6 6 0.001963291 0.005321939 -0.001793575 7 6 0.006568588 0.003775608 0.046506774 8 6 0.001599893 -0.001888729 0.056744514 9 6 0.002552987 -0.005802069 -0.002100901 10 1 -0.000596943 0.000070654 -0.000270809 11 1 -0.000410746 0.000166341 -0.000226802 12 1 -0.002417889 -0.004198374 0.008195930 13 1 -0.002353245 0.004532549 0.005516765 14 6 0.006545495 0.004886288 -0.003671241 15 1 0.000416316 -0.001106680 -0.000040289 16 1 0.000520182 0.002307941 0.000391838 17 6 0.003460378 -0.004420805 -0.001898581 18 1 0.000521993 0.001080226 -0.000308074 19 1 0.000285202 -0.001339259 0.000443026 20 6 0.011222071 0.009315491 -0.026754534 21 1 -0.018049342 -0.021784217 -0.052426741 22 6 0.029992905 -0.020100169 -0.023426405 23 1 -0.028127823 0.029160296 -0.066932852 ------------------------------------------------------------------- Cartesian Forces: Max 0.066932852 RMS 0.017386454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018190381 RMS 0.004315053 Search for a saddle point. Step number 19 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03815 -0.02546 0.00131 0.00211 0.00433 Eigenvalues --- 0.00924 0.01116 0.01364 0.01511 0.01650 Eigenvalues --- 0.02033 0.02128 0.02519 0.02618 0.02803 Eigenvalues --- 0.03103 0.03585 0.03656 0.03874 0.03918 Eigenvalues --- 0.04079 0.04383 0.04587 0.04748 0.05663 Eigenvalues --- 0.06693 0.06810 0.07836 0.08018 0.08585 Eigenvalues --- 0.11450 0.12001 0.12348 0.12472 0.12801 Eigenvalues --- 0.13309 0.15674 0.17185 0.19508 0.20309 Eigenvalues --- 0.22035 0.23849 0.24039 0.24612 0.24969 Eigenvalues --- 0.25464 0.25990 0.27454 0.28416 0.29631 Eigenvalues --- 0.30014 0.30281 0.30709 0.30909 0.31633 Eigenvalues --- 0.33722 0.34518 0.35594 0.35646 0.46029 Eigenvalues --- 0.56801 0.85413 0.866331000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R18 A59 D16 A58 R13 1 0.28205 -0.25932 0.21458 -0.20533 -0.19954 A55 A50 A56 R17 A49 1 0.19652 0.19569 -0.16771 -0.16751 0.16475 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00332 -0.01055 0.01711 -0.03815 2 R2 0.00297 0.00789 0.05647 -0.02546 3 R3 -0.00645 0.03908 -0.00088 0.00131 4 R4 0.01434 -0.09189 0.00327 0.00211 5 R5 -0.00607 -0.04328 0.00238 0.00433 6 R6 0.01004 0.10090 -0.00311 0.00924 7 R7 0.00228 -0.01474 0.00381 0.01116 8 R8 0.00461 0.00170 -0.00148 0.01364 9 R9 0.00534 -0.00143 -0.00543 0.01511 10 R10 -0.01134 0.00439 -0.00211 0.01650 11 R11 0.00521 0.00138 0.00465 0.02033 12 R12 -0.16439 0.15002 0.00028 0.02128 13 R13 -0.17754 -0.19954 -0.00099 0.02519 14 R14 0.01058 0.01329 -0.00027 0.02618 15 R15 -0.00700 -0.00632 0.00068 0.02803 16 R16 -0.00689 0.00097 0.00009 0.03103 17 R17 -0.19522 -0.16751 -0.00035 0.03585 18 R18 -0.16286 0.28205 -0.00031 0.03656 19 R19 0.00521 0.00128 -0.00187 0.03874 20 R20 -0.22445 0.12885 -0.00012 0.03918 21 R21 -0.17165 -0.08149 -0.00096 0.04079 22 R22 0.01015 0.00002 -0.00035 0.04383 23 R23 0.00790 0.00026 -0.00234 0.04587 24 R24 -0.01861 -0.00152 0.00133 0.04748 25 R25 0.01007 -0.00038 -0.00004 0.05663 26 R26 0.00795 -0.00081 0.00156 0.06693 27 R27 -0.03804 0.06442 0.00055 0.06810 28 R28 -0.00127 0.00055 0.00014 0.07836 29 R29 -0.03586 -0.07208 0.00034 0.08018 30 A1 -0.01784 -0.01337 -0.00011 0.08585 31 A2 0.00235 0.03134 0.00088 0.11450 32 A3 0.01589 -0.01549 -0.00014 0.12001 33 A4 -0.01701 0.01069 0.00061 0.12348 34 A5 0.00543 -0.03410 -0.00054 0.12472 35 A6 0.01173 0.01774 -0.00117 0.12801 36 A7 -0.01373 -0.00183 -0.00059 0.13309 37 A8 -0.00986 -0.02755 0.00137 0.15674 38 A9 0.00153 0.01215 0.00114 0.17185 39 A10 0.00833 0.01541 0.00235 0.19508 40 A11 -0.01667 0.02555 0.00039 0.20309 41 A12 -0.01055 0.00863 0.00014 0.22035 42 A13 0.08734 -0.01657 -0.00040 0.23849 43 A14 0.15881 0.04248 -0.00241 0.24039 44 A15 0.01455 -0.02978 -0.00022 0.24612 45 A16 0.03140 0.03851 0.00031 0.24969 46 A17 -0.10730 -0.02829 -0.00079 0.25464 47 A18 -0.13270 -0.07044 -0.00034 0.25990 48 A19 -0.00816 -0.02517 -0.00016 0.27454 49 A20 -0.00666 -0.01179 0.00026 0.28416 50 A21 0.10150 0.01581 -0.00015 0.29631 51 A22 0.17657 -0.06691 0.00031 0.30014 52 A23 0.00017 0.03279 0.00298 0.30281 53 A24 0.00677 -0.06519 -0.00021 0.30709 54 A25 -0.08926 0.05389 -0.00010 0.30909 55 A26 -0.12002 0.09921 -0.00169 0.31633 56 A27 -0.00350 0.02056 -0.00136 0.33722 57 A28 0.00522 -0.01233 -0.00005 0.34518 58 A29 -0.00171 -0.00823 -0.00015 0.35594 59 A30 0.00400 -0.00817 0.00002 0.35646 60 A31 0.00093 0.04515 -0.00009 0.46029 61 A32 -0.00631 -0.03266 -0.00082 0.56801 62 A33 -0.00320 -0.00164 -0.00069 0.85413 63 A34 0.00848 -0.00783 -0.00002 0.86633 64 A35 -0.00382 0.00580 0.000001000.00000 65 A36 0.00493 0.02713 0.000001000.00000 66 A37 -0.00227 0.00710 0.000001000.00000 67 A38 0.00148 -0.03959 0.000001000.00000 68 A39 0.00400 0.00135 0.000001000.00000 69 A40 -0.00740 0.00193 0.000001000.00000 70 A41 -0.00088 0.00081 0.000001000.00000 71 A42 -0.03544 -0.04514 0.000001000.00000 72 A43 -0.05289 0.07319 0.000001000.00000 73 A44 -0.01170 0.07168 0.000001000.00000 74 A45 -0.02352 -0.14747 0.000001000.00000 75 A46 0.03103 -0.03312 0.000001000.00000 76 A47 -0.06459 0.14487 0.000001000.00000 77 A48 0.04622 0.09317 0.000001000.00000 78 A49 0.00029 0.16475 0.000001000.00000 79 A50 0.06935 0.19569 0.000001000.00000 80 A51 0.00039 0.05084 0.000001000.00000 81 A52 -0.00226 -0.07804 0.000001000.00000 82 A53 -0.06204 -0.08966 0.000001000.00000 83 A54 -0.00254 0.02935 0.000001000.00000 84 A55 -0.00434 0.19652 0.000001000.00000 85 A56 -0.06431 -0.16771 0.000001000.00000 86 A57 0.05717 -0.14798 0.000001000.00000 87 A58 -0.02731 -0.20533 0.000001000.00000 88 A59 0.05306 -0.25932 0.000001000.00000 89 D1 0.00993 0.03970 0.000001000.00000 90 D2 -0.00024 -0.02160 0.000001000.00000 91 D3 -0.13969 -0.05541 0.000001000.00000 92 D4 0.03600 0.09046 0.000001000.00000 93 D5 -0.01022 -0.00272 0.000001000.00000 94 D6 -0.12849 0.01391 0.000001000.00000 95 D7 0.04720 0.15977 0.000001000.00000 96 D8 0.00098 0.06660 0.000001000.00000 97 D9 -0.00285 0.03724 0.000001000.00000 98 D10 -0.00062 -0.03089 0.000001000.00000 99 D11 0.13929 -0.07364 0.000001000.00000 100 D12 0.00228 -0.00822 0.000001000.00000 101 D13 -0.05489 0.13976 0.000001000.00000 102 D14 0.13810 0.00117 0.000001000.00000 103 D15 0.00109 0.06660 0.000001000.00000 104 D16 -0.05608 0.21458 0.000001000.00000 105 D17 0.01055 -0.02184 0.000001000.00000 106 D18 0.01297 -0.00946 0.000001000.00000 107 D19 0.09507 0.02890 0.000001000.00000 108 D20 0.04630 0.04063 0.000001000.00000 109 D21 0.01428 -0.02854 0.000001000.00000 110 D22 0.01671 -0.01616 0.000001000.00000 111 D23 0.09880 0.02219 0.000001000.00000 112 D24 0.05003 0.03393 0.000001000.00000 113 D25 0.00045 -0.00270 0.000001000.00000 114 D26 0.00351 -0.00282 0.000001000.00000 115 D27 -0.00346 0.00431 0.000001000.00000 116 D28 -0.00041 0.00419 0.000001000.00000 117 D29 -0.01981 0.02793 0.000001000.00000 118 D30 -0.02645 0.00416 0.000001000.00000 119 D31 -0.02502 0.02122 0.000001000.00000 120 D32 -0.00071 0.01089 0.000001000.00000 121 D33 -0.00735 -0.01288 0.000001000.00000 122 D34 -0.00592 0.00417 0.000001000.00000 123 D35 0.01931 -0.00305 0.000001000.00000 124 D36 0.01268 -0.02682 0.000001000.00000 125 D37 0.01411 -0.00977 0.000001000.00000 126 D38 0.08498 0.02238 0.000001000.00000 127 D39 0.07834 -0.00139 0.000001000.00000 128 D40 0.07977 0.01566 0.000001000.00000 129 D41 0.07454 0.06014 0.000001000.00000 130 D42 -0.15460 -0.08672 0.000001000.00000 131 D43 -0.05826 0.01407 0.000001000.00000 132 D44 0.13394 0.10303 0.000001000.00000 133 D45 -0.09520 -0.04383 0.000001000.00000 134 D46 0.00114 0.05696 0.000001000.00000 135 D47 0.09676 0.06768 0.000001000.00000 136 D48 -0.13237 -0.07918 0.000001000.00000 137 D49 -0.03604 0.02161 0.000001000.00000 138 D50 -0.05814 -0.08087 0.000001000.00000 139 D51 -0.11768 -0.07145 0.000001000.00000 140 D52 -0.00835 -0.04242 0.000001000.00000 141 D53 -0.01128 -0.04230 0.000001000.00000 142 D54 -0.02022 -0.02848 0.000001000.00000 143 D55 -0.02315 -0.02836 0.000001000.00000 144 D56 -0.07097 0.03847 0.000001000.00000 145 D57 -0.07390 0.03859 0.000001000.00000 146 D58 -0.00907 0.03400 0.000001000.00000 147 D59 -0.01200 0.03412 0.000001000.00000 148 D60 0.02557 0.01154 0.000001000.00000 149 D61 0.02454 0.03051 0.000001000.00000 150 D62 0.01654 0.04582 0.000001000.00000 151 D63 0.00882 -0.00528 0.000001000.00000 152 D64 0.00779 0.01370 0.000001000.00000 153 D65 -0.00020 0.02901 0.000001000.00000 154 D66 -0.04038 -0.03200 0.000001000.00000 155 D67 -0.04141 -0.01302 0.000001000.00000 156 D68 -0.04941 0.00229 0.000001000.00000 157 D69 -0.14903 0.01783 0.000001000.00000 158 D70 -0.15006 0.03680 0.000001000.00000 159 D71 -0.15806 0.05212 0.000001000.00000 160 D72 -0.08539 0.06653 0.000001000.00000 161 D73 0.05345 0.00208 0.000001000.00000 162 D74 0.16965 -0.12709 0.000001000.00000 163 D75 -0.14354 0.12138 0.000001000.00000 164 D76 -0.00470 0.05693 0.000001000.00000 165 D77 0.11151 -0.07224 0.000001000.00000 166 D78 -0.08943 0.08138 0.000001000.00000 167 D79 0.04940 0.01693 0.000001000.00000 168 D80 0.16561 -0.11224 0.000001000.00000 169 D81 0.05990 -0.10868 0.000001000.00000 170 D82 0.18317 -0.10892 0.000001000.00000 171 D83 0.00110 -0.05949 0.000001000.00000 172 D84 0.00418 -0.03176 0.000001000.00000 173 D85 0.00090 -0.02865 0.000001000.00000 174 D86 -0.00516 -0.02416 0.000001000.00000 175 D87 -0.00209 0.00357 0.000001000.00000 176 D88 -0.00537 0.00668 0.000001000.00000 177 D89 -0.00423 -0.02075 0.000001000.00000 178 D90 -0.00116 0.00698 0.000001000.00000 179 D91 -0.00443 0.01009 0.000001000.00000 180 D92 0.11896 0.06543 0.000001000.00000 181 D93 0.14805 0.02595 0.000001000.00000 182 D94 -0.00036 -0.08393 0.000001000.00000 183 D95 -0.08525 -0.04135 0.000001000.00000 184 D96 0.08703 -0.04506 0.000001000.00000 185 D97 0.00214 -0.00248 0.000001000.00000 186 D98 -0.11607 -0.00540 0.000001000.00000 187 D99 -0.13987 -0.00645 0.000001000.00000 188 D100 0.11001 -0.02017 0.000001000.00000 189 D101 0.13185 -0.03024 0.000001000.00000 190 D102 0.00078 0.11232 0.000001000.00000 191 D103 -0.00262 0.12828 0.000001000.00000 192 D104 0.00117 0.12635 0.000001000.00000 193 D105 -0.00224 0.14231 0.000001000.00000 194 D106 -0.13468 0.07285 0.000001000.00000 195 D107 -0.16700 0.04336 0.000001000.00000 RFO step: Lambda0=6.548830960D-03 Lambda=-7.11797779D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.392 Iteration 1 RMS(Cart)= 0.01840431 RMS(Int)= 0.00127447 Iteration 2 RMS(Cart)= 0.00081630 RMS(Int)= 0.00083972 Iteration 3 RMS(Cart)= 0.00000202 RMS(Int)= 0.00083972 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00083972 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27338 -0.00064 0.00000 -0.00481 -0.00481 2.26857 R2 2.27631 -0.00083 0.00000 -0.00752 -0.00752 2.26878 R3 2.64755 -0.00116 0.00000 -0.01488 -0.01485 2.63270 R4 2.72028 -0.00014 0.00000 0.04098 0.04096 2.76124 R5 2.63258 -0.00085 0.00000 0.00293 0.00297 2.63555 R6 2.73868 0.00445 0.00000 0.01015 0.01015 2.74883 R7 2.79857 -0.00058 0.00000 -0.00212 -0.00214 2.79643 R8 2.46824 -0.00005 0.00000 -0.00100 -0.00071 2.46753 R9 2.02348 -0.00005 0.00000 0.00044 0.00044 2.02392 R10 2.03515 -0.00039 0.00000 -0.00265 -0.00286 2.03230 R11 2.91845 0.00094 0.00000 0.00387 0.00378 2.92223 R12 3.45832 -0.00052 0.00000 -0.06016 -0.06214 3.39617 R13 2.60883 0.01381 0.00000 0.14485 0.14325 2.75208 R14 2.80278 0.00055 0.00000 -0.00573 -0.00544 2.79733 R15 2.03580 -0.00070 0.00000 -0.00060 -0.00051 2.03528 R16 2.91372 0.00101 0.00000 0.00392 0.00381 2.91753 R17 3.39752 -0.00528 0.00000 -0.00130 -0.00124 3.39628 R18 2.70410 0.01819 0.00000 0.04708 0.04699 2.75108 R19 2.02443 -0.00012 0.00000 -0.00022 -0.00022 2.02421 R20 3.08924 0.01081 0.00000 0.03420 0.03448 3.12372 R21 3.06800 0.00842 0.00000 0.07467 0.07526 3.14326 R22 2.03435 0.00005 0.00000 0.00078 0.00078 2.03513 R23 2.05244 -0.00031 0.00000 -0.00066 -0.00066 2.05179 R24 2.96536 -0.00011 0.00000 0.00414 0.00384 2.96921 R25 2.03493 -0.00015 0.00000 0.00062 0.00062 2.03555 R26 2.05200 -0.00007 0.00000 -0.00029 -0.00029 2.05171 R27 2.13387 -0.00267 0.00000 -0.03972 -0.03567 2.09820 R28 2.80889 -0.00017 0.00000 0.00573 0.00578 2.81466 R29 2.11083 -0.00554 0.00000 -0.01144 -0.01140 2.09943 A1 2.12384 -0.00059 0.00000 0.00055 0.00049 2.12433 A2 2.31448 -0.00059 0.00000 -0.01349 -0.01351 2.30097 A3 1.84411 0.00114 0.00000 0.01201 0.01180 1.85591 A4 2.12466 0.00044 0.00000 -0.00317 -0.00315 2.12152 A5 2.30519 -0.00060 0.00000 0.00151 0.00156 2.30675 A6 1.85004 0.00000 0.00000 0.00195 0.00185 1.85189 A7 1.98649 0.00000 0.00000 -0.00050 -0.00060 1.98588 A8 2.03341 -0.00115 0.00000 0.00058 0.00012 2.03352 A9 2.08767 0.00047 0.00000 -0.00032 -0.00010 2.08757 A10 2.16210 0.00068 0.00000 -0.00024 -0.00002 2.16208 A11 1.93807 -0.00023 0.00000 -0.00695 -0.00670 1.93137 A12 1.97639 0.00011 0.00000 -0.00383 -0.00362 1.97277 A13 1.81892 -0.00005 0.00000 0.00380 0.00350 1.82243 A14 1.77351 -0.00463 0.00000 -0.04090 -0.04021 1.73330 A15 1.94777 0.00087 0.00000 0.01382 0.01341 1.96118 A16 2.00804 -0.00333 0.00000 -0.03199 -0.03314 1.97490 A17 1.76644 0.00266 0.00000 0.02576 0.02689 1.79334 A18 2.32453 0.00455 0.00000 0.05113 0.04964 2.37418 A19 1.91889 -0.00019 0.00000 0.00518 0.00532 1.92422 A20 1.98199 -0.00063 0.00000 -0.00083 -0.00075 1.98124 A21 1.81457 0.00042 0.00000 -0.00266 -0.00308 1.81148 A22 1.73404 -0.00487 0.00000 -0.01570 -0.01581 1.71823 A23 1.97322 0.00126 0.00000 -0.00033 -0.00048 1.97274 A24 1.97819 -0.00462 0.00000 -0.01187 -0.01194 1.96626 A25 1.78859 0.00368 0.00000 0.00984 0.01023 1.79882 A26 2.36696 0.00559 0.00000 0.01389 0.01389 2.38084 A27 2.04793 -0.00078 0.00000 -0.00917 -0.00935 2.03858 A28 2.15434 0.00028 0.00000 0.00488 0.00496 2.15930 A29 2.08092 0.00050 0.00000 0.00427 0.00435 2.08526 A30 1.89622 -0.00043 0.00000 -0.00056 -0.00055 1.89567 A31 1.89922 0.00169 0.00000 -0.00047 -0.00042 1.89880 A32 1.91619 -0.00096 0.00000 0.00051 0.00038 1.91657 A33 1.89891 -0.00016 0.00000 -0.00109 -0.00111 1.89780 A34 1.92137 -0.00103 0.00000 -0.00304 -0.00320 1.91816 A35 1.93138 0.00090 0.00000 0.00459 0.00482 1.93620 A36 1.93973 -0.00103 0.00000 -0.01258 -0.01275 1.92698 A37 1.90096 -0.00002 0.00000 -0.00313 -0.00316 1.89780 A38 1.87231 0.00090 0.00000 0.01639 0.01641 1.88872 A39 1.92351 -0.00089 0.00000 -0.00478 -0.00517 1.91834 A40 1.92612 0.00134 0.00000 0.00616 0.00659 1.93272 A41 1.90001 -0.00026 0.00000 -0.00147 -0.00148 1.89853 A42 2.50434 0.00144 0.00000 0.02417 0.02299 2.52733 A43 1.69011 -0.00262 0.00000 -0.04034 -0.03900 1.65111 A44 1.87774 0.00022 0.00000 -0.02020 -0.02014 1.85759 A45 0.85301 0.00661 0.00000 0.08921 0.09072 0.94373 A46 1.88925 -0.00083 0.00000 0.00353 0.00353 1.89278 A47 3.56784 -0.00240 0.00000 -0.06054 -0.05914 3.50870 A48 2.62918 -0.00469 0.00000 -0.05524 -0.05888 2.57030 A49 1.62476 -0.00600 0.00000 -0.09215 -0.09228 1.53248 A50 2.23744 -0.00992 0.00000 -0.12452 -0.12419 2.11325 A51 2.51507 0.00160 0.00000 -0.00043 -0.00053 2.51454 A52 1.86312 -0.00129 0.00000 0.00877 0.00875 1.87187 A53 1.67372 -0.00461 0.00000 -0.00828 -0.00771 1.66601 A54 1.90412 -0.00005 0.00000 -0.00719 -0.00745 1.89667 A55 0.92024 0.01063 0.00000 0.02290 0.02295 0.94319 A56 3.53684 -0.00590 0.00000 0.00048 0.00104 3.53788 A57 2.62653 -0.00741 0.00000 -0.01174 -0.01195 2.61458 A58 1.55112 -0.00963 0.00000 -0.01861 -0.01854 1.53258 A59 2.15286 -0.01445 0.00000 -0.03390 -0.03366 2.11919 D1 3.04537 0.00089 0.00000 -0.00315 -0.00360 3.04178 D2 -0.05938 0.00195 0.00000 0.01990 0.01956 -0.03982 D3 -0.08061 0.00705 0.00000 0.06290 0.06500 -0.01561 D4 -0.39363 -0.00436 0.00000 -0.05300 -0.05607 -0.44970 D5 -3.02281 0.00034 0.00000 0.00224 0.00281 -3.02000 D6 3.01838 0.00583 0.00000 0.03678 0.03908 3.05747 D7 2.70537 -0.00558 0.00000 -0.07912 -0.08198 2.62338 D8 0.07618 -0.00089 0.00000 -0.02388 -0.02311 0.05308 D9 -3.04790 -0.00024 0.00000 -0.01121 -0.01101 -3.05891 D10 0.01644 -0.00216 0.00000 -0.00764 -0.00774 0.00870 D11 -0.00184 -0.00850 0.00000 -0.03888 -0.03894 -0.04079 D12 3.08547 -0.00073 0.00000 -0.00329 -0.00328 3.08220 D13 0.45894 0.00668 0.00000 0.00845 0.00867 0.46761 D14 -3.05489 -0.00638 0.00000 -0.04268 -0.04241 -3.09729 D15 0.03243 0.00139 0.00000 -0.00710 -0.00674 0.02569 D16 -2.59410 0.00881 0.00000 0.00465 0.00521 -2.58889 D17 3.06813 0.00362 0.00000 0.02918 0.02916 3.09729 D18 0.86076 0.00255 0.00000 0.01929 0.01946 0.88021 D19 -1.04321 -0.00058 0.00000 -0.01119 -0.01233 -1.05554 D20 -1.72341 0.00073 0.00000 -0.00819 -0.00673 -1.73014 D21 -0.07115 0.00223 0.00000 0.02285 0.02277 -0.04839 D22 -2.27853 0.00116 0.00000 0.01296 0.01307 -2.26546 D23 2.10070 -0.00196 0.00000 -0.01752 -0.01873 2.08197 D24 1.42049 -0.00065 0.00000 -0.01452 -0.01312 1.40737 D25 0.00327 0.00022 0.00000 0.00120 0.00130 0.00457 D26 -3.14033 -0.00128 0.00000 -0.00742 -0.00745 3.13541 D27 -3.14074 0.00167 0.00000 0.00783 0.00799 -3.13275 D28 -0.00115 0.00017 0.00000 -0.00079 -0.00076 -0.00191 D29 -0.81547 -0.00233 0.00000 -0.02178 -0.02207 -0.83754 D30 -2.93783 -0.00055 0.00000 -0.00568 -0.00561 -2.94343 D31 1.29151 -0.00073 0.00000 -0.01129 -0.01123 1.28028 D32 -3.01769 -0.00283 0.00000 -0.02065 -0.02109 -3.03878 D33 1.14314 -0.00104 0.00000 -0.00454 -0.00462 1.13852 D34 -0.91071 -0.00122 0.00000 -0.01015 -0.01025 -0.92096 D35 1.12100 -0.00092 0.00000 -0.00506 -0.00487 1.11613 D36 -1.00136 0.00087 0.00000 0.01105 0.01160 -0.98976 D37 -3.05521 0.00069 0.00000 0.00544 0.00597 -3.04924 D38 1.53569 -0.00467 0.00000 -0.03422 -0.03553 1.50015 D39 -0.58667 -0.00289 0.00000 -0.01812 -0.01907 -0.60574 D40 -2.64052 -0.00307 0.00000 -0.02373 -0.02469 -2.66521 D41 -2.00196 -0.00556 0.00000 -0.05535 -0.05599 -2.05794 D42 -1.58401 0.00767 0.00000 0.07123 0.07025 -1.51376 D43 0.93949 0.00125 0.00000 0.00400 0.00542 0.94491 D44 0.12427 -0.00783 0.00000 -0.08017 -0.08072 0.04355 D45 0.54222 0.00540 0.00000 0.04641 0.04551 0.58773 D46 3.06572 -0.00102 0.00000 -0.02082 -0.01932 3.04640 D47 2.22662 -0.00670 0.00000 -0.06258 -0.06413 2.16249 D48 2.64457 0.00653 0.00000 0.06401 0.06210 2.70668 D49 -1.11512 0.00011 0.00000 -0.00322 -0.00272 -1.11784 D50 1.71548 0.00575 0.00000 0.05784 0.05644 1.77193 D51 -0.69640 0.00693 0.00000 0.06281 0.06298 -0.63341 D52 -3.10392 -0.00394 0.00000 -0.01536 -0.01555 -3.11947 D53 0.03959 -0.00250 0.00000 -0.00712 -0.00719 0.03240 D54 -0.87359 -0.00291 0.00000 -0.01215 -0.01234 -0.88593 D55 2.26992 -0.00147 0.00000 -0.00391 -0.00398 2.26594 D56 1.05622 0.00138 0.00000 -0.00246 -0.00239 1.05384 D57 -2.08345 0.00281 0.00000 0.00578 0.00597 -2.07748 D58 1.73639 -0.00061 0.00000 -0.00977 -0.00991 1.72647 D59 -1.40328 0.00083 0.00000 -0.00152 -0.00156 -1.40484 D60 2.91060 0.00068 0.00000 0.00257 0.00247 2.91308 D61 -1.30763 0.00120 0.00000 0.00068 0.00059 -1.30703 D62 0.80855 0.00278 0.00000 0.00633 0.00650 0.81505 D63 -1.17068 0.00095 0.00000 0.00874 0.00879 -1.16189 D64 0.89428 0.00147 0.00000 0.00684 0.00691 0.90119 D65 3.01046 0.00305 0.00000 0.01250 0.01281 3.02327 D66 0.96491 -0.00160 0.00000 0.00054 0.00068 0.96558 D67 3.02986 -0.00107 0.00000 -0.00136 -0.00121 3.02866 D68 -1.13714 0.00050 0.00000 0.00430 0.00470 -1.13244 D69 0.56579 0.00334 0.00000 0.01558 0.01567 0.58146 D70 2.63074 0.00387 0.00000 0.01368 0.01379 2.64453 D71 -1.53626 0.00545 0.00000 0.01934 0.01969 -1.51657 D72 2.11596 0.00654 0.00000 0.02901 0.02900 2.14497 D73 -0.97063 -0.00132 0.00000 -0.00733 -0.00724 -0.97787 D74 1.52660 -0.00882 0.00000 -0.02365 -0.02346 1.50314 D75 0.03288 0.00895 0.00000 0.03070 0.03074 0.06363 D76 -3.05371 0.00109 0.00000 -0.00565 -0.00550 -3.05921 D77 -0.55647 -0.00641 0.00000 -0.02197 -0.02173 -0.57820 D78 -2.09932 0.00749 0.00000 0.03104 0.03111 -2.06821 D79 1.09727 -0.00036 0.00000 -0.00531 -0.00513 1.09214 D80 -2.68868 -0.00787 0.00000 -0.02163 -0.02136 -2.71004 D81 -1.75788 -0.00685 0.00000 -0.01570 -0.01535 -1.77323 D82 0.65711 -0.00869 0.00000 -0.02502 -0.02484 0.63227 D83 0.00368 -0.00059 0.00000 0.01194 0.01190 0.01559 D84 2.11282 -0.00189 0.00000 -0.00350 -0.00367 2.10915 D85 -2.07127 -0.00193 0.00000 -0.00446 -0.00463 -2.07590 D86 -2.08305 0.00118 0.00000 0.01421 0.01433 -2.06872 D87 0.02608 -0.00012 0.00000 -0.00124 -0.00124 0.02484 D88 2.12518 -0.00015 0.00000 -0.00219 -0.00220 2.12297 D89 2.10042 0.00147 0.00000 0.01460 0.01471 2.11513 D90 -2.07363 0.00017 0.00000 -0.00085 -0.00086 -2.07449 D91 0.02547 0.00013 0.00000 -0.00180 -0.00183 0.02364 D92 2.89590 -0.00690 0.00000 -0.06207 -0.05833 2.83758 D93 2.49028 -0.00681 0.00000 -0.04849 -0.04777 2.44250 D94 -0.06824 -0.00024 0.00000 0.02034 0.01937 -0.04887 D95 3.03969 0.00465 0.00000 0.04246 0.04151 3.08120 D96 -3.08542 -0.00467 0.00000 -0.02113 -0.02184 -3.10726 D97 0.02251 0.00022 0.00000 0.00099 0.00030 0.02281 D98 -2.99401 0.00712 0.00000 0.05203 0.05074 -2.94327 D99 -2.86935 0.00823 0.00000 0.05827 0.05668 -2.81267 D100 2.95694 -0.00709 0.00000 -0.04494 -0.04352 2.91343 D101 2.83591 -0.00797 0.00000 -0.04753 -0.04685 2.78906 D102 0.03832 0.00051 0.00000 -0.02539 -0.02417 0.01415 D103 -0.03758 0.00112 0.00000 -0.02617 -0.02463 -0.06221 D104 0.12083 0.00046 0.00000 -0.02884 -0.02871 0.09212 D105 0.04493 0.00107 0.00000 -0.02961 -0.02918 0.01575 D106 -2.80780 0.00703 0.00000 0.02722 0.02684 -2.78096 D107 -2.41520 0.00660 0.00000 0.03002 0.02953 -2.38568 Item Value Threshold Converged? Maximum Force 0.018190 0.000450 NO RMS Force 0.004315 0.000300 NO Maximum Displacement 0.166197 0.001800 NO RMS Displacement 0.018305 0.001200 NO Predicted change in Energy=-2.246978D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.079611 0.883201 -0.781772 2 8 0 0.177840 5.383841 -0.838753 3 6 0 0.643353 4.291861 -0.659054 4 6 0 0.596247 1.957239 -0.638018 5 8 0 -0.134309 3.139729 -0.752530 6 6 0 4.435994 3.702507 -1.329458 7 6 0 3.719053 4.374626 -0.223080 8 6 0 3.657987 1.741573 -0.239132 9 6 0 4.407410 2.397068 -1.334548 10 1 0 4.937023 4.291585 -2.070419 11 1 0 4.881911 1.794829 -2.082581 12 1 0 3.721425 0.670515 -0.332911 13 1 0 3.839928 5.441442 -0.285342 14 6 0 4.049953 2.249171 1.165254 15 1 0 3.315632 1.903385 1.873074 16 1 0 5.015542 1.830225 1.431707 17 6 0 4.098877 3.819640 1.169400 18 1 0 3.405114 4.206384 1.897005 19 1 0 5.095832 4.172542 1.415010 20 6 0 2.011832 3.844851 -0.409040 21 1 0 2.483143 4.713692 -0.914800 22 6 0 1.981017 2.356032 -0.439809 23 1 0 2.419451 1.475698 -0.956574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.502072 0.000000 3 C 3.457142 1.200589 0.000000 4 C 1.200473 3.457883 2.335192 0.000000 5 O 2.266834 2.267357 1.393164 1.394671 0.000000 6 C 5.217903 4.604297 3.896268 4.274074 4.640823 7 C 5.074222 3.733331 3.107548 3.970876 4.080894 8 C 3.719682 5.073173 3.970935 3.095137 4.074301 9 C 4.618138 5.201527 4.267863 3.899175 4.638696 10 H 6.072243 5.035855 4.519684 5.132571 5.364887 11 H 5.058187 6.046188 5.121227 4.525490 5.360994 12 H 3.675530 5.918472 4.763932 3.393448 4.597802 13 H 5.929923 3.704115 3.417497 4.773418 4.616352 14 C 4.628218 5.369866 4.370996 3.907058 4.688181 15 H 4.308226 5.414177 4.388344 3.701829 4.508263 16 H 5.491790 6.417673 5.435712 4.881604 5.745142 17 C 5.346424 4.674819 3.937878 4.359325 4.698506 18 H 5.410949 4.391592 3.764050 4.401674 4.548110 19 H 6.388121 5.543766 4.913303 5.419295 5.754938 20 C 3.555809 2.432420 1.461184 2.370526 2.284974 21 H 4.524082 2.401938 1.904777 3.351868 3.058553 22 C 2.429303 3.546580 2.363228 1.454617 2.277407 23 H 2.420013 4.506915 3.342726 1.912442 3.054886 6 7 8 9 10 6 C 0.000000 7 C 1.479805 0.000000 8 C 2.374735 2.633811 0.000000 9 C 1.305761 2.370640 1.480285 0.000000 10 H 1.071012 2.214273 3.390001 2.100283 0.000000 11 H 2.098873 3.386050 2.213398 1.071166 2.497394 12 H 3.270580 3.705740 1.077026 2.110649 4.196280 13 H 2.114089 1.075446 3.704629 3.269722 2.390040 14 C 2.912868 2.560181 1.543890 2.529558 3.927840 15 H 3.840346 3.265523 2.145881 3.424111 4.887079 16 H 3.386051 3.300481 2.154650 2.888477 4.281278 17 C 2.524215 1.546375 2.548865 2.896318 3.379592 18 H 3.424423 2.149796 3.271441 3.836816 4.253758 19 H 2.861543 2.149348 3.273102 3.344593 3.491075 20 C 2.596920 1.797178 2.676280 2.948124 3.393596 21 H 2.237870 1.456337 3.266539 3.040680 2.745023 22 C 2.937921 2.672539 1.797237 2.586431 3.891430 23 H 3.027237 3.260485 1.455810 2.223458 3.938025 11 12 13 14 15 11 H 0.000000 12 H 2.381629 0.000000 13 H 4.196854 4.772636 0.000000 14 C 3.383344 2.201042 3.512682 0.000000 15 H 4.255845 2.559493 4.177498 1.076942 0.000000 16 H 3.517006 2.476599 4.167879 1.085759 1.757797 17 C 3.910036 3.509473 2.193985 1.571236 2.186472 18 H 4.881970 4.192249 2.545009 2.186769 2.304861 19 H 4.234670 4.148303 2.465482 2.203542 2.920275 20 C 3.903932 3.606233 2.430296 3.029610 3.267603 21 H 3.954435 4.268398 1.663341 3.585440 4.045133 22 C 3.380656 2.425163 3.605436 2.620714 2.708415 23 H 2.726434 1.653001 4.265611 2.785490 2.998827 16 17 18 19 20 16 H 0.000000 17 C 2.206093 0.000000 18 H 2.907939 1.077167 0.000000 19 H 2.343752 1.085718 1.758406 0.000000 20 C 4.058243 2.616843 2.718416 3.597999 0.000000 21 H 4.498168 2.784567 3.002273 3.542175 1.110320 22 C 3.603801 3.035957 3.303416 4.054891 1.489456 23 H 3.545315 3.582499 4.070761 4.478883 2.465529 21 22 23 21 H 0.000000 22 C 2.456890 0.000000 23 H 3.238890 1.110972 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.220070 2.254369 0.022792 2 8 0 -2.235435 -2.247675 0.026279 3 6 0 -1.720781 -1.165735 -0.050863 4 6 0 -1.710542 1.169423 -0.043603 5 8 0 -2.476388 0.004379 -0.079091 6 6 0 1.904384 -0.679133 1.291634 7 6 0 1.380737 -1.320560 0.065181 8 6 0 1.377398 1.312848 0.111099 9 6 0 1.904903 0.626471 1.311878 10 1 0 2.252102 -1.288898 2.100550 11 1 0 2.252227 1.208159 2.141578 12 1 0 1.447360 2.380855 0.231309 13 1 0 1.464427 -2.390703 0.131316 14 6 0 2.001425 0.811478 -1.209058 15 1 0 1.412795 1.183510 -2.030588 16 1 0 3.008247 1.209097 -1.293210 17 6 0 2.014749 -0.759576 -1.228883 18 1 0 1.452961 -1.120591 -2.074076 19 1 0 3.031251 -1.134536 -1.298965 20 6 0 -0.319893 -0.750337 -0.046840 21 1 0 0.034110 -1.636359 0.521013 22 6 0 -0.321988 0.738345 0.001128 23 1 0 0.037303 1.601536 0.601187 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2682074 0.7288628 0.5645662 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 804.1607511851 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.35D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\final project\Dielsalder_react_prod_ENDO_Qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.003025 -0.000214 0.002337 Ang= 0.44 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.349278999 A.U. after 14 cycles NFock= 14 Conv=0.83D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000883605 0.000065288 -0.001412374 2 8 0.000806560 -0.000670334 -0.001570199 3 6 -0.008611386 0.002426521 0.041552503 4 6 -0.009848456 -0.001418155 0.038545185 5 8 0.001642990 0.000034745 -0.005534315 6 6 0.001434031 0.006333317 -0.001769944 7 6 0.003364063 0.000425482 0.059445970 8 6 0.001472040 -0.002453301 0.057779664 9 6 0.002503760 -0.006589797 -0.001917841 10 1 -0.000401029 -0.000002664 -0.000220033 11 1 -0.000257839 0.000048705 -0.000145982 12 1 -0.002733422 -0.004030451 0.007920610 13 1 -0.003123672 0.004821253 0.006752338 14 6 0.005588055 0.005272258 -0.003617074 15 1 0.000563167 -0.001411020 -0.000050461 16 1 0.000646133 0.002352484 0.000250767 17 6 0.005576256 -0.004499546 -0.002745991 18 1 0.000663914 0.001416975 -0.000327481 19 1 0.000556250 -0.002011710 0.000543402 20 6 0.022858423 0.017382114 -0.032760503 21 1 -0.024913186 -0.025932641 -0.065319796 22 6 0.029117478 -0.021245563 -0.029008783 23 1 -0.027787733 0.029686041 -0.066389663 ------------------------------------------------------------------- Cartesian Forces: Max 0.066389663 RMS 0.019557814 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018209033 RMS 0.004841492 Search for a saddle point. Step number 20 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 17 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03617 -0.02296 0.00127 0.00208 0.00399 Eigenvalues --- 0.00968 0.01070 0.01368 0.01465 0.01644 Eigenvalues --- 0.01990 0.02125 0.02559 0.02656 0.02801 Eigenvalues --- 0.03092 0.03587 0.03730 0.03871 0.03916 Eigenvalues --- 0.04088 0.04385 0.04637 0.04748 0.05816 Eigenvalues --- 0.06719 0.06817 0.07839 0.08018 0.08613 Eigenvalues --- 0.11587 0.12002 0.12366 0.12490 0.12849 Eigenvalues --- 0.13379 0.15828 0.17264 0.19595 0.20338 Eigenvalues --- 0.22038 0.23908 0.24046 0.24743 0.24978 Eigenvalues --- 0.25522 0.26007 0.27405 0.28444 0.29631 Eigenvalues --- 0.30016 0.30323 0.30709 0.30930 0.31670 Eigenvalues --- 0.33828 0.34539 0.35596 0.35646 0.46053 Eigenvalues --- 0.56824 0.85419 0.866461000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R13 A50 R18 A59 A49 1 0.25075 -0.24334 -0.21857 0.21272 -0.19823 D7 D16 A45 R12 A58 1 -0.19636 -0.18863 0.18795 -0.17891 0.17352 QST in optimization variable space. Eigenvectors 1 and 2 swapped, overlap= 0.6473 Tangent TS vect // Eig F Eigenval 1 R1 0.00266 -0.01071 0.06619 -0.02296 2 R2 0.00266 -0.01321 0.00459 -0.03617 3 R3 -0.00740 -0.00373 -0.00103 0.00127 4 R4 0.00821 0.04461 0.00323 0.00208 5 R5 -0.00927 -0.03445 0.00239 0.00399 6 R6 0.00696 0.06509 -0.00521 0.00968 7 R7 -0.00111 -0.00393 -0.00341 0.01070 8 R8 -0.00183 -0.00078 -0.00169 0.01368 9 R9 0.00357 0.00023 -0.00550 0.01465 10 R10 -0.01427 0.00226 -0.00113 0.01644 11 R11 0.00403 0.00703 0.00267 0.01990 12 R12 -0.13623 -0.10846 -0.00387 0.02125 13 R13 -0.19506 0.23172 -0.00277 0.02559 14 R14 0.00601 -0.01250 -0.00289 0.02656 15 R15 -0.00962 -0.00768 0.00083 0.02801 16 R16 -0.00848 0.01488 -0.00154 0.03092 17 R17 -0.18173 -0.14604 -0.00013 0.03587 18 R18 -0.16578 0.26836 -0.00226 0.03730 19 R19 0.00354 0.00047 0.00061 0.03871 20 R20 -0.21841 0.13673 -0.00099 0.03916 21 R21 -0.16575 0.11216 -0.00048 0.04088 22 R22 0.00679 0.00136 0.00025 0.04385 23 R23 0.00539 -0.00139 -0.00093 0.04637 24 R24 -0.01689 0.01011 0.00129 0.04748 25 R25 0.00675 0.00091 -0.00177 0.05816 26 R26 0.00540 -0.00087 0.00201 0.06719 27 R27 -0.03322 -0.03457 -0.00048 0.06817 28 R28 0.01232 0.01812 0.00006 0.07839 29 R29 -0.03015 -0.04626 0.00025 0.08018 30 A1 -0.01494 -0.00827 0.00039 0.08613 31 A2 0.00013 -0.01438 0.00066 0.11587 32 A3 0.01541 0.02096 0.00001 0.12002 33 A4 -0.01336 0.00599 0.00061 0.12366 34 A5 0.00171 -0.02795 -0.00084 0.12490 35 A6 0.01160 0.01995 -0.00129 0.12849 36 A7 -0.01004 -0.00586 -0.00052 0.13379 37 A8 -0.00812 -0.01071 0.00163 0.15828 38 A9 0.00177 0.00520 0.00042 0.17264 39 A10 0.00637 0.00548 0.00153 0.19595 40 A11 -0.01813 -0.00566 0.00013 0.20338 41 A12 -0.00496 -0.01152 0.00008 0.22038 42 A13 0.09432 -0.00010 0.00034 0.23908 43 A14 0.15230 -0.06692 -0.00162 0.24046 44 A15 0.01370 0.00730 -0.00021 0.24743 45 A16 0.03886 -0.05784 0.00026 0.24978 46 A17 -0.12259 0.06948 0.00054 0.25522 47 A18 -0.14076 0.10401 -0.00027 0.26007 48 A19 -0.01173 -0.01329 -0.00004 0.27405 49 A20 0.00035 -0.01292 0.00016 0.28444 50 A21 0.11023 0.00405 -0.00010 0.29631 51 A22 0.17013 -0.06891 0.00015 0.30016 52 A23 -0.00012 0.01666 0.00210 0.30323 53 A24 0.00629 -0.05458 -0.00016 0.30709 54 A25 -0.10007 0.06063 0.00002 0.30930 55 A26 -0.12406 0.10261 -0.00121 0.31670 56 A27 -0.00189 -0.02286 -0.00119 0.33828 57 A28 0.00328 0.01087 -0.00020 0.34539 58 A29 -0.00136 0.01187 -0.00014 0.35596 59 A30 0.00418 -0.00353 -0.00001 0.35646 60 A31 0.00151 0.01979 -0.00001 0.46053 61 A32 -0.00805 -0.01532 -0.00050 0.56824 62 A33 -0.00273 -0.00190 -0.00046 0.85419 63 A34 0.00874 -0.01347 0.00031 0.86646 64 A35 -0.00349 0.01452 0.000001000.00000 65 A36 0.00577 -0.02467 0.000001000.00000 66 A37 -0.00204 -0.00101 0.000001000.00000 67 A38 -0.00037 0.02097 0.000001000.00000 68 A39 0.00500 -0.00451 0.000001000.00000 69 A40 -0.00818 0.01386 0.000001000.00000 70 A41 -0.00025 -0.00429 0.000001000.00000 71 A42 -0.02640 0.05016 0.000001000.00000 72 A43 -0.04247 -0.04871 0.000001000.00000 73 A44 -0.01237 -0.01661 0.000001000.00000 74 A45 -0.04131 0.15185 0.000001000.00000 75 A46 0.02559 -0.02329 0.000001000.00000 76 A47 -0.05484 -0.06531 0.000001000.00000 77 A48 0.03686 -0.08581 0.000001000.00000 78 A49 0.02160 -0.15919 0.000001000.00000 79 A50 0.07987 -0.20535 0.000001000.00000 80 A51 0.00876 0.00525 0.000001000.00000 81 A52 -0.00481 -0.01808 0.000001000.00000 82 A53 -0.05386 -0.09898 0.000001000.00000 83 A54 -0.00567 0.01437 0.000001000.00000 84 A55 -0.01035 0.18350 0.000001000.00000 85 A56 -0.05866 -0.11706 0.000001000.00000 86 A57 0.03742 -0.10629 0.000001000.00000 87 A58 -0.01981 -0.19414 0.000001000.00000 88 A59 0.05037 -0.24814 0.000001000.00000 89 D1 0.00558 0.01072 0.000001000.00000 90 D2 -0.00367 0.03686 0.000001000.00000 91 D3 -0.16780 0.14061 0.000001000.00000 92 D4 0.03074 -0.06870 0.000001000.00000 93 D5 -0.00611 0.01711 0.000001000.00000 94 D6 -0.15788 0.11129 0.000001000.00000 95 D7 0.04066 -0.09802 0.000001000.00000 96 D8 0.00381 -0.01221 0.000001000.00000 97 D9 0.00202 -0.02009 0.000001000.00000 98 D10 0.00163 -0.04587 0.000001000.00000 99 D11 0.15500 -0.13261 0.000001000.00000 100 D12 -0.00048 0.00786 0.000001000.00000 101 D13 -0.03790 0.11415 0.000001000.00000 102 D14 0.15627 -0.10542 0.000001000.00000 103 D15 0.00079 0.03505 0.000001000.00000 104 D16 -0.03663 0.14134 0.000001000.00000 105 D17 0.00418 0.05365 0.000001000.00000 106 D18 0.00449 0.05758 0.000001000.00000 107 D19 0.09808 -0.01871 0.000001000.00000 108 D20 0.05179 -0.01248 0.000001000.00000 109 D21 0.00734 0.04500 0.000001000.00000 110 D22 0.00765 0.04893 0.000001000.00000 111 D23 0.10124 -0.02736 0.000001000.00000 112 D24 0.05496 -0.02113 0.000001000.00000 113 D25 0.00018 0.00233 0.000001000.00000 114 D26 0.00305 -0.01085 0.000001000.00000 115 D27 -0.00312 0.01139 0.000001000.00000 116 D28 -0.00025 -0.00179 0.000001000.00000 117 D29 -0.01088 -0.04864 0.000001000.00000 118 D30 -0.01928 -0.02728 0.000001000.00000 119 D31 -0.01764 -0.03335 0.000001000.00000 120 D32 0.00653 -0.03753 0.000001000.00000 121 D33 -0.00187 -0.01618 0.000001000.00000 122 D34 -0.00023 -0.02224 0.000001000.00000 123 D35 0.02942 -0.01537 0.000001000.00000 124 D36 0.02101 0.00599 0.000001000.00000 125 D37 0.02265 -0.00008 0.000001000.00000 126 D38 0.08291 -0.04817 0.000001000.00000 127 D39 0.07450 -0.02682 0.000001000.00000 128 D40 0.07614 -0.03288 0.000001000.00000 129 D41 0.10246 -0.10094 0.000001000.00000 130 D42 -0.13652 0.10807 0.000001000.00000 131 D43 -0.06275 0.02435 0.000001000.00000 132 D44 0.16271 -0.13966 0.000001000.00000 133 D45 -0.07627 0.06935 0.000001000.00000 134 D46 -0.00250 -0.01436 0.000001000.00000 135 D47 0.12136 -0.11686 0.000001000.00000 136 D48 -0.11762 0.09215 0.000001000.00000 137 D49 -0.04386 0.00844 0.000001000.00000 138 D50 -0.04178 0.08394 0.000001000.00000 139 D51 -0.09914 0.07803 0.000001000.00000 140 D52 -0.00350 -0.05971 0.000001000.00000 141 D53 -0.00627 -0.04712 0.000001000.00000 142 D54 -0.01323 -0.05870 0.000001000.00000 143 D55 -0.01600 -0.04612 0.000001000.00000 144 D56 -0.06855 0.00911 0.000001000.00000 145 D57 -0.07132 0.02169 0.000001000.00000 146 D58 -0.00981 0.00550 0.000001000.00000 147 D59 -0.01259 0.01809 0.000001000.00000 148 D60 0.01796 0.02956 0.000001000.00000 149 D61 0.01791 0.03646 0.000001000.00000 150 D62 0.00956 0.05734 0.000001000.00000 151 D63 0.00193 0.01444 0.000001000.00000 152 D64 0.00188 0.02134 0.000001000.00000 153 D65 -0.00647 0.04222 0.000001000.00000 154 D66 -0.05506 -0.00367 0.000001000.00000 155 D67 -0.05511 0.00324 0.000001000.00000 156 D68 -0.06346 0.02411 0.000001000.00000 157 D69 -0.15160 0.03823 0.000001000.00000 158 D70 -0.15165 0.04514 0.000001000.00000 159 D71 -0.16000 0.06601 0.000001000.00000 160 D72 -0.10057 0.12293 0.000001000.00000 161 D73 0.05616 -0.01847 0.000001000.00000 162 D74 0.14870 -0.11559 0.000001000.00000 163 D75 -0.15763 0.16450 0.000001000.00000 164 D76 -0.00090 0.02310 0.000001000.00000 165 D77 0.09164 -0.07402 0.000001000.00000 166 D78 -0.09693 0.13490 0.000001000.00000 167 D79 0.05980 -0.00650 0.000001000.00000 168 D80 0.15233 -0.10362 0.000001000.00000 169 D81 0.04038 -0.09286 0.000001000.00000 170 D82 0.16387 -0.09617 0.000001000.00000 171 D83 0.00044 -0.00214 0.000001000.00000 172 D84 0.00475 -0.02186 0.000001000.00000 173 D85 0.00244 -0.02126 0.000001000.00000 174 D86 -0.00512 0.02000 0.000001000.00000 175 D87 -0.00081 0.00028 0.000001000.00000 176 D88 -0.00312 0.00088 0.000001000.00000 177 D89 -0.00518 0.02185 0.000001000.00000 178 D90 -0.00087 0.00212 0.000001000.00000 179 D91 -0.00318 0.00272 0.000001000.00000 180 D92 0.11323 -0.08482 0.000001000.00000 181 D93 0.12876 -0.07251 0.000001000.00000 182 D94 -0.00225 -0.01291 0.000001000.00000 183 D95 -0.09838 0.07411 0.000001000.00000 184 D96 0.09923 -0.09408 0.000001000.00000 185 D97 0.00310 -0.00706 0.000001000.00000 186 D98 -0.12036 0.12019 0.000001000.00000 187 D99 -0.14007 0.12687 0.000001000.00000 188 D100 0.11009 -0.12494 0.000001000.00000 189 D101 0.13023 -0.13224 0.000001000.00000 190 D102 0.00260 -0.00070 0.000001000.00000 191 D103 -0.00453 0.00577 0.000001000.00000 192 D104 0.00966 -0.00237 0.000001000.00000 193 D105 0.00252 0.00411 0.000001000.00000 194 D106 -0.13228 0.11406 0.000001000.00000 195 D107 -0.15192 0.08780 0.000001000.00000 RFO step: Lambda0=5.570142420D-02 Lambda=-3.67894978D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.338 Iteration 1 RMS(Cart)= 0.01988098 RMS(Int)= 0.00105038 Iteration 2 RMS(Cart)= 0.00070593 RMS(Int)= 0.00072158 Iteration 3 RMS(Cart)= 0.00000103 RMS(Int)= 0.00072158 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00072158 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26857 -0.00027 0.00000 0.00344 0.00344 2.27201 R2 2.26878 -0.00069 0.00000 0.00080 0.00080 2.26958 R3 2.63270 -0.00112 0.00000 -0.01125 -0.01126 2.62143 R4 2.76124 0.00135 0.00000 0.01323 0.01320 2.77444 R5 2.63555 -0.00135 0.00000 0.02381 0.02382 2.65937 R6 2.74883 0.00349 0.00000 -0.03641 -0.03638 2.71244 R7 2.79643 -0.00051 0.00000 0.00079 0.00091 2.79734 R8 2.46753 0.00025 0.00000 0.00066 0.00092 2.46845 R9 2.02392 -0.00004 0.00000 0.00038 0.00038 2.02430 R10 2.03230 -0.00006 0.00000 -0.00381 -0.00384 2.02846 R11 2.92223 0.00088 0.00000 -0.00149 -0.00161 2.92061 R12 3.39617 -0.00388 0.00000 0.00642 0.00656 3.40274 R13 2.75208 0.01741 0.00000 0.00298 0.00298 2.75506 R14 2.79733 -0.00039 0.00000 0.00007 0.00018 2.79751 R15 2.03528 -0.00087 0.00000 0.00302 0.00202 2.03731 R16 2.91753 0.00103 0.00000 -0.00560 -0.00583 2.91170 R17 3.39628 -0.00555 0.00000 0.09775 0.09541 3.49170 R18 2.75108 0.01821 0.00000 -0.12575 -0.12615 2.62493 R19 2.02421 -0.00004 0.00000 -0.00040 -0.00040 2.02381 R20 3.12372 0.01090 0.00000 -0.04892 -0.04809 3.07563 R21 3.14326 0.01027 0.00000 0.01273 0.01301 3.15627 R22 2.03513 0.00004 0.00000 -0.00023 -0.00023 2.03489 R23 2.05179 -0.00027 0.00000 0.00023 0.00023 2.05202 R24 2.96921 0.00004 0.00000 -0.00383 -0.00433 2.96488 R25 2.03555 -0.00014 0.00000 -0.00017 -0.00017 2.03538 R26 2.05171 -0.00002 0.00000 0.00055 0.00055 2.05226 R27 2.09820 -0.00291 0.00000 -0.01203 -0.01240 2.08580 R28 2.81466 0.00026 0.00000 -0.00587 -0.00559 2.80907 R29 2.09943 -0.00459 0.00000 0.02041 0.02445 2.12388 A1 2.12433 -0.00029 0.00000 0.00636 0.00641 2.13074 A2 2.30097 -0.00105 0.00000 -0.00409 -0.00404 2.29692 A3 1.85591 0.00122 0.00000 -0.00276 -0.00289 1.85302 A4 2.12152 0.00051 0.00000 -0.00594 -0.00603 2.11548 A5 2.30675 -0.00105 0.00000 0.01782 0.01778 2.32454 A6 1.85189 0.00041 0.00000 -0.01025 -0.01036 1.84153 A7 1.98588 -0.00009 0.00000 0.00288 0.00275 1.98863 A8 2.03352 -0.00081 0.00000 0.00922 0.00891 2.04243 A9 2.08757 0.00040 0.00000 -0.00394 -0.00378 2.08379 A10 2.16208 0.00041 0.00000 -0.00529 -0.00514 2.15694 A11 1.93137 -0.00020 0.00000 -0.00070 -0.00067 1.93070 A12 1.97277 -0.00021 0.00000 0.00394 0.00393 1.97670 A13 1.82243 -0.00013 0.00000 0.00230 0.00201 1.82443 A14 1.73330 -0.00546 0.00000 -0.00011 -0.00021 1.73309 A15 1.96118 0.00109 0.00000 0.00916 0.00910 1.97028 A16 1.97490 -0.00445 0.00000 0.00024 0.00036 1.97526 A17 1.79334 0.00387 0.00000 -0.01637 -0.01623 1.77711 A18 2.37418 0.00602 0.00000 -0.01744 -0.01759 2.35658 A19 1.92422 -0.00018 0.00000 0.01530 0.01533 1.93955 A20 1.98124 -0.00051 0.00000 0.00872 0.00861 1.98985 A21 1.81148 0.00015 0.00000 -0.00725 -0.00754 1.80395 A22 1.71823 -0.00504 0.00000 0.02577 0.02610 1.74433 A23 1.97274 0.00117 0.00000 -0.01129 -0.01145 1.96129 A24 1.96626 -0.00441 0.00000 0.02434 0.02326 1.98952 A25 1.79882 0.00369 0.00000 -0.03118 -0.02996 1.76886 A26 2.38084 0.00566 0.00000 -0.05374 -0.05502 2.32582 A27 2.03858 -0.00136 0.00000 0.00373 0.00339 2.04197 A28 2.15930 0.00064 0.00000 -0.00136 -0.00120 2.15809 A29 2.08526 0.00070 0.00000 -0.00238 -0.00222 2.08305 A30 1.89567 -0.00035 0.00000 0.00194 0.00189 1.89755 A31 1.89880 0.00133 0.00000 -0.01505 -0.01498 1.88382 A32 1.91657 -0.00071 0.00000 0.01251 0.01232 1.92889 A33 1.89780 -0.00012 0.00000 0.00024 0.00021 1.89801 A34 1.91816 -0.00121 0.00000 0.00430 0.00415 1.92231 A35 1.93620 0.00105 0.00000 -0.00413 -0.00389 1.93232 A36 1.92698 -0.00158 0.00000 0.00182 0.00175 1.92873 A37 1.89780 -0.00021 0.00000 -0.00326 -0.00322 1.89458 A38 1.88872 0.00160 0.00000 0.00509 0.00510 1.89381 A39 1.91834 -0.00083 0.00000 -0.00214 -0.00227 1.91607 A40 1.93272 0.00138 0.00000 -0.00200 -0.00184 1.93088 A41 1.89853 -0.00034 0.00000 0.00054 0.00053 1.89906 A42 2.52733 0.00223 0.00000 -0.00850 -0.00839 2.51894 A43 1.65111 -0.00337 0.00000 -0.00693 -0.00676 1.64434 A44 1.85759 -0.00065 0.00000 -0.01029 -0.01029 1.84730 A45 0.94373 0.00981 0.00000 -0.00077 -0.00084 0.94289 A46 1.89278 -0.00087 0.00000 0.01757 0.01736 1.91014 A47 3.50870 -0.00402 0.00000 -0.01722 -0.01705 3.49164 A48 2.57030 -0.00701 0.00000 -0.01355 -0.01369 2.55662 A49 1.53248 -0.00934 0.00000 0.00655 0.00679 1.53927 A50 2.11325 -0.01368 0.00000 0.00116 0.00142 2.11467 A51 2.51454 0.00092 0.00000 -0.00647 -0.00712 2.50742 A52 1.87187 -0.00081 0.00000 0.02163 0.02140 1.89327 A53 1.66601 -0.00482 0.00000 0.05606 0.05704 1.72304 A54 1.89667 -0.00001 0.00000 -0.01578 -0.01582 1.88085 A55 0.94319 0.01084 0.00000 -0.09695 -0.09532 0.84787 A56 3.53788 -0.00563 0.00000 0.07769 0.07843 3.61631 A57 2.61458 -0.00734 0.00000 0.05521 0.05230 2.66689 A58 1.53258 -0.01011 0.00000 0.10866 0.10920 1.64178 A59 2.11919 -0.01485 0.00000 0.12585 0.12591 2.24511 D1 3.04178 0.00059 0.00000 -0.01267 -0.01274 3.02904 D2 -0.03982 0.00239 0.00000 -0.00499 -0.00500 -0.04482 D3 -0.01561 0.00927 0.00000 -0.02179 -0.02186 -0.03748 D4 -0.44970 -0.00643 0.00000 -0.02144 -0.02150 -0.47119 D5 -3.02000 0.00058 0.00000 -0.00789 -0.00781 -3.02781 D6 3.05747 0.00726 0.00000 -0.03004 -0.03012 3.02735 D7 2.62338 -0.00844 0.00000 -0.02970 -0.02975 2.59363 D8 0.05308 -0.00144 0.00000 -0.01615 -0.01606 0.03702 D9 -3.05891 -0.00061 0.00000 0.00339 0.00402 -3.05488 D10 0.00870 -0.00232 0.00000 0.02412 0.02428 0.03298 D11 -0.04079 -0.00921 0.00000 0.04665 0.04544 0.00465 D12 3.08220 -0.00062 0.00000 -0.01004 -0.01062 3.07158 D13 0.46761 0.00672 0.00000 -0.06526 -0.06292 0.40470 D14 -3.09729 -0.00735 0.00000 0.02449 0.02339 -3.07390 D15 0.02569 0.00124 0.00000 -0.03221 -0.03266 -0.00697 D16 -2.58889 0.00858 0.00000 -0.08742 -0.08496 -2.67386 D17 3.09729 0.00426 0.00000 -0.00375 -0.00366 3.09362 D18 0.88021 0.00312 0.00000 -0.01862 -0.01856 0.86166 D19 -1.05554 -0.00125 0.00000 -0.00245 -0.00237 -1.05791 D20 -1.73014 0.00036 0.00000 0.00369 0.00395 -1.72619 D21 -0.04839 0.00289 0.00000 -0.00666 -0.00668 -0.05507 D22 -2.26546 0.00175 0.00000 -0.02153 -0.02158 -2.28704 D23 2.08197 -0.00262 0.00000 -0.00535 -0.00539 2.07658 D24 1.40737 -0.00101 0.00000 0.00079 0.00093 1.40830 D25 0.00457 0.00023 0.00000 -0.00013 -0.00017 0.00440 D26 3.13541 -0.00136 0.00000 -0.00260 -0.00278 3.13262 D27 -3.13275 0.00166 0.00000 0.00290 0.00298 -3.12977 D28 -0.00191 0.00008 0.00000 0.00043 0.00037 -0.00154 D29 -0.83754 -0.00289 0.00000 0.01038 0.01025 -0.82729 D30 -2.94343 -0.00076 0.00000 0.01396 0.01401 -2.92942 D31 1.28028 -0.00114 0.00000 0.01227 0.01232 1.29260 D32 -3.03878 -0.00335 0.00000 0.00053 0.00026 -3.03852 D33 1.13852 -0.00122 0.00000 0.00411 0.00402 1.14254 D34 -0.92096 -0.00159 0.00000 0.00243 0.00233 -0.91863 D35 1.11613 -0.00100 0.00000 0.00570 0.00529 1.12142 D36 -0.98976 0.00112 0.00000 0.00928 0.00905 -0.98071 D37 -3.04924 0.00075 0.00000 0.00760 0.00736 -3.04188 D38 1.50015 -0.00542 0.00000 -0.01030 -0.01036 1.48980 D39 -0.60574 -0.00329 0.00000 -0.00672 -0.00660 -0.61234 D40 -2.66521 -0.00366 0.00000 -0.00840 -0.00829 -2.67350 D41 -2.05794 -0.00735 0.00000 0.00485 0.00474 -2.05321 D42 -1.51376 0.00901 0.00000 0.00507 0.00494 -1.50882 D43 0.94491 0.00146 0.00000 -0.01044 -0.01086 0.93405 D44 0.04355 -0.01012 0.00000 0.00562 0.00543 0.04897 D45 0.58773 0.00624 0.00000 0.00584 0.00563 0.59336 D46 3.04640 -0.00131 0.00000 -0.00968 -0.01017 3.03623 D47 2.16249 -0.00866 0.00000 0.00635 0.00628 2.16877 D48 2.70668 0.00770 0.00000 0.00657 0.00648 2.71316 D49 -1.11784 0.00015 0.00000 -0.00895 -0.00932 -1.12716 D50 1.77193 0.00675 0.00000 0.00442 0.00411 1.77603 D51 -0.63341 0.00823 0.00000 0.02094 0.02045 -0.61296 D52 -3.11947 -0.00412 0.00000 0.02360 0.02354 -3.09593 D53 0.03240 -0.00261 0.00000 0.02596 0.02603 0.05843 D54 -0.88593 -0.00309 0.00000 0.02818 0.02809 -0.85784 D55 2.26594 -0.00158 0.00000 0.03054 0.03058 2.29652 D56 1.05384 0.00109 0.00000 -0.00870 -0.00756 1.04628 D57 -2.07748 0.00260 0.00000 -0.00634 -0.00507 -2.08255 D58 1.72647 -0.00073 0.00000 -0.01493 -0.01670 1.70978 D59 -1.40484 0.00078 0.00000 -0.01257 -0.01421 -1.41905 D60 2.91308 0.00081 0.00000 -0.01869 -0.01870 2.89438 D61 -1.30703 0.00122 0.00000 -0.02580 -0.02578 -1.33281 D62 0.81505 0.00292 0.00000 -0.03263 -0.03248 0.78257 D63 -1.16189 0.00113 0.00000 0.00024 0.00003 -1.16186 D64 0.90119 0.00154 0.00000 -0.00687 -0.00705 0.89414 D65 3.02327 0.00324 0.00000 -0.01370 -0.01375 3.00952 D66 0.96558 -0.00121 0.00000 0.00356 0.00323 0.96881 D67 3.02866 -0.00079 0.00000 -0.00355 -0.00385 3.02481 D68 -1.13244 0.00090 0.00000 -0.01038 -0.01055 -1.14299 D69 0.58146 0.00360 0.00000 -0.00458 -0.00391 0.57755 D70 2.64453 0.00401 0.00000 -0.01169 -0.01099 2.63354 D71 -1.51657 0.00570 0.00000 -0.01852 -0.01769 -1.53426 D72 2.14497 0.00706 0.00000 -0.05346 -0.05369 2.09127 D73 -0.97787 -0.00159 0.00000 0.00347 0.00191 -0.97596 D74 1.50314 -0.00877 0.00000 0.04806 0.04904 1.55218 D75 0.06363 0.00946 0.00000 -0.07989 -0.07972 -0.01609 D76 -3.05921 0.00081 0.00000 -0.02297 -0.02412 -3.08332 D77 -0.57820 -0.00637 0.00000 0.02163 0.02301 -0.55519 D78 -2.06821 0.00805 0.00000 -0.05938 -0.05883 -2.12704 D79 1.09214 -0.00060 0.00000 -0.00245 -0.00323 1.08891 D80 -2.71004 -0.00778 0.00000 0.04214 0.04389 -2.66614 D81 -1.77323 -0.00672 0.00000 0.04318 0.04484 -1.72839 D82 0.63227 -0.00865 0.00000 0.03099 0.03171 0.66398 D83 0.01559 0.00002 0.00000 0.01510 0.01510 0.03069 D84 2.10915 -0.00177 0.00000 0.01085 0.01076 2.11992 D85 -2.07590 -0.00185 0.00000 0.00885 0.00878 -2.06712 D86 -2.06872 0.00162 0.00000 0.00232 0.00238 -2.06634 D87 0.02484 -0.00016 0.00000 -0.00194 -0.00195 0.02289 D88 2.12297 -0.00024 0.00000 -0.00393 -0.00394 2.11904 D89 2.11513 0.00189 0.00000 0.00185 0.00192 2.11705 D90 -2.07449 0.00011 0.00000 -0.00240 -0.00242 -2.07691 D91 0.02364 0.00003 0.00000 -0.00440 -0.00440 0.01924 D92 2.83758 -0.00740 0.00000 -0.00372 -0.00367 2.83391 D93 2.44250 -0.00729 0.00000 -0.00516 -0.00495 2.43755 D94 -0.04887 0.00018 0.00000 0.02976 0.03031 -0.01856 D95 3.08120 0.00552 0.00000 -0.00539 -0.00459 3.07661 D96 -3.10726 -0.00536 0.00000 0.03965 0.04044 -3.06682 D97 0.02281 -0.00002 0.00000 0.00449 0.00554 0.02834 D98 -2.94327 0.00808 0.00000 -0.02507 -0.02571 -2.96898 D99 -2.81267 0.00916 0.00000 -0.02165 -0.02172 -2.83439 D100 2.91343 -0.00783 0.00000 0.03856 0.03916 2.95258 D101 2.78906 -0.00881 0.00000 0.03833 0.03920 2.82827 D102 0.01415 -0.00030 0.00000 -0.02396 -0.02502 -0.01087 D103 -0.06221 0.00041 0.00000 -0.02711 -0.02779 -0.09001 D104 0.09212 -0.00074 0.00000 -0.02901 -0.03019 0.06193 D105 0.01575 -0.00004 0.00000 -0.03215 -0.03296 -0.01721 D106 -2.78096 0.00734 0.00000 -0.04584 -0.04783 -2.82879 D107 -2.38568 0.00676 0.00000 -0.02468 -0.02245 -2.40812 Item Value Threshold Converged? Maximum Force 0.018209 0.000450 NO RMS Force 0.004841 0.000300 NO Maximum Displacement 0.149057 0.001800 NO RMS Displacement 0.019904 0.001200 NO Predicted change in Energy= 1.464626D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.068799 0.893027 -0.833603 2 8 0 0.180910 5.401153 -0.807570 3 6 0 0.636885 4.302825 -0.639673 4 6 0 0.595523 1.960437 -0.664156 5 8 0 -0.138200 3.157987 -0.753346 6 6 0 4.430504 3.697344 -1.338289 7 6 0 3.722273 4.376427 -0.229908 8 6 0 3.679908 1.725986 -0.241143 9 6 0 4.412128 2.391231 -1.342426 10 1 0 4.918959 4.285457 -2.088645 11 1 0 4.882257 1.793513 -2.096518 12 1 0 3.763363 0.653410 -0.311192 13 1 0 3.842522 5.440760 -0.300275 14 6 0 4.042858 2.252188 1.160803 15 1 0 3.303981 1.904176 1.862578 16 1 0 5.007686 1.836002 1.434732 17 6 0 4.093992 3.820298 1.163354 18 1 0 3.393554 4.206700 1.884588 19 1 0 5.089555 4.170274 1.419837 20 6 0 2.009936 3.844344 -0.394624 21 1 0 2.475127 4.701562 -0.911398 22 6 0 1.954624 2.359341 -0.431802 23 1 0 2.472722 1.467196 -0.877696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.509595 0.000000 3 C 3.462232 1.201011 0.000000 4 C 1.202296 3.468573 2.342881 0.000000 5 O 2.275814 2.266400 1.387203 1.407277 0.000000 6 C 5.209931 4.609087 3.904640 4.263611 4.637469 7 C 5.083935 3.731623 3.113349 3.975191 4.081891 8 C 3.752991 5.105946 4.007358 3.122073 4.109857 9 C 4.622556 5.220049 4.289582 3.900270 4.651926 10 H 6.050436 5.033393 4.520618 5.111457 5.350614 11 H 5.057194 6.064580 5.142201 4.522789 5.373164 12 H 3.739002 5.968369 4.816741 3.445013 4.657317 13 H 5.933574 3.696799 3.418508 4.773684 4.611125 14 C 4.649529 5.357716 4.364342 3.911484 4.686756 15 H 4.331076 5.395564 4.373577 3.704496 4.501523 16 H 5.516082 6.405934 5.430679 4.887535 5.745909 17 C 5.362736 4.657882 3.928783 4.363274 4.692957 18 H 5.424297 4.358385 3.739032 4.401224 4.531201 19 H 6.405180 5.529124 4.907690 5.424272 5.751250 20 C 3.559633 2.437112 1.468170 2.371142 2.283474 21 H 4.505708 2.400759 1.900515 3.332837 3.039257 22 C 2.422367 3.541170 2.357282 1.435364 2.262993 23 H 2.471935 4.553388 3.386406 1.952630 3.113061 6 7 8 9 10 6 C 0.000000 7 C 1.480288 0.000000 8 C 2.377683 2.650803 0.000000 9 C 1.306249 2.377940 1.480379 0.000000 10 H 1.071215 2.212519 3.391078 2.098051 0.000000 11 H 2.098468 3.391348 2.211927 1.070954 2.492227 12 H 3.281088 3.724131 1.078096 2.122347 4.205533 13 H 2.112509 1.073413 3.718802 3.272638 2.385731 14 C 2.912766 2.559149 1.540803 2.534137 3.932004 15 H 3.837975 3.265806 2.144461 3.425968 4.887823 16 H 3.389303 3.298041 2.140947 2.894059 4.292073 17 C 2.527167 1.545521 2.555429 2.902133 3.387100 18 H 3.423688 2.146615 3.279432 3.840188 4.256718 19 H 2.874938 2.152584 3.274218 3.354698 3.514515 20 C 2.602165 1.800650 2.701815 2.963173 3.395101 21 H 2.239238 1.457914 3.279450 3.045552 2.744334 22 C 2.956679 2.689605 1.847726 2.620988 3.904143 23 H 3.003101 3.231816 1.389054 2.197979 3.923401 11 12 13 14 15 11 H 0.000000 12 H 2.395652 0.000000 13 H 4.196421 4.788016 0.000000 14 C 3.394866 2.191113 3.513100 0.000000 15 H 4.263525 2.549652 4.180356 1.076819 0.000000 16 H 3.533733 2.448492 4.166789 1.085883 1.757928 17 C 3.918672 3.508957 2.198032 1.568945 2.187362 18 H 4.887629 4.193338 2.549137 2.183020 2.304371 19 H 4.249320 4.138065 2.475481 2.200393 2.918818 20 C 3.918237 3.641912 2.432246 3.014479 3.245576 21 H 3.956708 4.290376 1.670226 3.570886 4.025829 22 C 3.415037 2.489234 3.616158 2.628420 2.700392 23 H 2.719903 1.627553 4.242520 2.690171 2.896730 16 17 18 19 20 16 H 0.000000 17 C 2.201343 0.000000 18 H 2.903102 1.077079 0.000000 19 H 2.335755 1.086008 1.758903 0.000000 20 C 4.045552 2.602147 2.690820 3.589228 0.000000 21 H 4.486604 2.775238 2.984281 3.542902 1.103757 22 C 3.616492 3.042336 3.293769 4.066428 1.486497 23 H 3.450998 3.511623 3.997879 4.408300 2.469486 21 22 23 21 H 0.000000 22 C 2.446821 0.000000 23 H 3.234542 1.123909 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.222620 2.262942 0.033970 2 8 0 -2.239493 -2.246622 0.034049 3 6 0 -1.729103 -1.162860 -0.051917 4 6 0 -1.705657 1.179863 -0.038185 5 8 0 -2.478273 0.004341 -0.078716 6 6 0 1.897171 -0.661396 1.306348 7 6 0 1.376623 -1.327127 0.090995 8 6 0 1.410430 1.323461 0.091110 9 6 0 1.916539 0.644710 1.305471 10 1 0 2.227794 -1.258356 2.132077 11 1 0 2.263134 1.233620 2.130092 12 1 0 1.511494 2.393647 0.173431 13 1 0 1.451367 -2.393982 0.182917 14 6 0 2.000103 0.778080 -1.223774 15 1 0 1.407505 1.142502 -2.045700 16 1 0 3.009918 1.164786 -1.323145 17 6 0 2.005025 -0.790834 -1.215197 18 1 0 1.432217 -1.161735 -2.048517 19 1 0 3.019595 -1.170727 -1.290960 20 6 0 -0.321552 -0.745341 -0.050663 21 1 0 0.019635 -1.612134 0.541402 22 6 0 -0.339137 0.740844 -0.025793 23 1 0 0.117771 1.620698 0.503605 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2633547 0.7269485 0.5628525 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 803.1941341400 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.34D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\final project\Dielsalder_react_prod_ENDO_Qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 0.005263 -0.000592 0.001817 Ang= 0.64 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.334417052 A.U. after 15 cycles NFock= 15 Conv=0.44D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000360399 -0.001172239 -0.000968084 2 8 0.000754965 0.000134464 -0.001775287 3 6 -0.006172791 0.000687953 0.042462369 4 6 -0.006948388 0.000510985 0.030742904 5 8 0.001721671 -0.002333180 -0.005231512 6 6 0.000786671 0.006067931 -0.001194247 7 6 0.000363958 -0.004030569 0.061843695 8 6 0.005937303 -0.005455469 0.045499549 9 6 0.002909754 -0.007667967 -0.001922472 10 1 -0.000248287 -0.000303294 -0.000192815 11 1 -0.000329678 -0.000120585 -0.000131728 12 1 -0.002040072 -0.003426424 0.005955563 13 1 -0.003157746 0.006001356 0.007181376 14 6 0.003125790 0.005601353 -0.002857649 15 1 0.000763679 -0.001029107 0.000077291 16 1 0.000467824 0.001830200 -0.000129971 17 6 0.007583371 -0.002899698 -0.002199562 18 1 0.001003229 0.001449145 -0.000372179 19 1 0.000656225 -0.002326527 0.000790950 20 6 0.023256735 0.019114928 -0.027692886 21 1 -0.025385026 -0.024488084 -0.070530788 22 6 0.017678801 -0.010838353 -0.025697290 23 1 -0.023088387 0.024693183 -0.053657227 ------------------------------------------------------------------- Cartesian Forces: Max 0.070530788 RMS 0.017957960 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018269735 RMS 0.004514343 Search for a saddle point. Step number 21 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 17 18 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.03555 -0.02338 0.00012 0.00139 0.00403 Eigenvalues --- 0.00746 0.01041 0.01325 0.01379 0.01640 Eigenvalues --- 0.01889 0.02171 0.02503 0.02648 0.02790 Eigenvalues --- 0.03091 0.03569 0.03697 0.03857 0.03934 Eigenvalues --- 0.04092 0.04387 0.04706 0.04774 0.05866 Eigenvalues --- 0.06660 0.06831 0.07835 0.08017 0.08621 Eigenvalues --- 0.11505 0.12005 0.12354 0.12506 0.12784 Eigenvalues --- 0.13318 0.15817 0.17303 0.19550 0.20324 Eigenvalues --- 0.22031 0.23844 0.24038 0.24745 0.24944 Eigenvalues --- 0.25478 0.25965 0.27385 0.28411 0.29631 Eigenvalues --- 0.30016 0.30324 0.30709 0.30918 0.31680 Eigenvalues --- 0.33830 0.34564 0.35596 0.35646 0.46043 Eigenvalues --- 0.56804 0.85415 0.866471000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R13 A50 A59 R18 D7 1 0.25219 -0.24093 0.21329 -0.20897 -0.20479 A49 A45 A58 D16 R12 1 -0.19622 0.18423 0.18131 -0.17924 -0.16465 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00286 0.00808 0.01439 -0.03555 2 R2 0.00313 -0.01104 0.05945 -0.02338 3 R3 -0.00410 -0.03273 -0.00812 0.00012 4 R4 0.00785 0.09376 0.00158 0.00139 5 R5 -0.01056 0.03032 0.00186 0.00403 6 R6 0.01092 -0.07919 -0.00504 0.00746 7 R7 0.00178 0.01631 0.00221 0.01041 8 R8 0.00112 -0.00148 -0.00273 0.01325 9 R9 0.00427 0.00129 -0.00111 0.01379 10 R10 -0.01246 -0.00052 -0.00079 0.01640 11 R11 0.00486 -0.00154 0.00107 0.01889 12 R12 -0.14349 -0.16465 -0.00213 0.02171 13 R13 -0.19566 0.25219 -0.00099 0.02503 14 R14 0.00704 -0.02437 -0.00061 0.02648 15 R15 -0.00862 -0.00020 0.00024 0.02790 16 R16 -0.00770 0.00398 -0.00047 0.03091 17 R17 -0.20086 0.16223 -0.00026 0.03569 18 R18 -0.15362 -0.20897 -0.00055 0.03697 19 R19 0.00432 -0.00126 -0.00071 0.03857 20 R20 -0.21861 -0.08524 -0.00099 0.03934 21 R21 -0.17398 0.11671 -0.00097 0.04092 22 R22 0.00823 -0.00003 -0.00021 0.04387 23 R23 0.00649 -0.00056 0.00142 0.04706 24 R24 -0.01733 0.00087 -0.00287 0.04774 25 R25 0.00818 0.00016 0.00132 0.05866 26 R26 0.00646 0.00035 0.00138 0.06660 27 R27 -0.03294 -0.05575 0.00092 0.06831 28 R28 0.00573 0.00317 0.00011 0.07835 29 R29 -0.03173 0.05981 0.00042 0.08017 30 A1 -0.01721 0.00796 -0.00096 0.08621 31 A2 0.00206 -0.03304 0.00058 0.11505 32 A3 0.01596 0.01985 -0.00048 0.12005 33 A4 -0.01342 -0.00906 0.00017 0.12354 34 A5 0.00183 0.02890 0.00081 0.12506 35 A6 0.01150 -0.01616 -0.00161 0.12784 36 A7 -0.01202 -0.00061 -0.00050 0.13318 37 A8 -0.00898 0.02698 -0.00102 0.15817 38 A9 0.00165 -0.01137 0.00361 0.17303 39 A10 0.00735 -0.01560 0.00303 0.19550 40 A11 -0.01667 -0.02655 0.00201 0.20324 41 A12 -0.00811 -0.01057 0.00083 0.22031 42 A13 0.09134 0.01569 -0.00061 0.23844 43 A14 0.15539 -0.06338 -0.00317 0.24038 44 A15 0.01272 0.02844 0.00171 0.24745 45 A16 0.03838 -0.05938 -0.00146 0.24944 46 A17 -0.11613 0.05476 0.00117 0.25478 47 A18 -0.13529 0.09813 -0.00060 0.25965 48 A19 -0.01310 0.02658 -0.00038 0.27385 49 A20 -0.00124 0.01356 0.00027 0.28411 50 A21 0.10633 -0.01687 -0.00017 0.29631 51 A22 0.17268 0.04759 0.00041 0.30016 52 A23 -0.00004 -0.02579 0.00378 0.30324 53 A24 0.00333 0.03922 -0.00038 0.30709 54 A25 -0.09242 -0.03922 -0.00003 0.30918 55 A26 -0.11773 -0.08839 -0.00252 0.31680 56 A27 -0.00404 -0.03079 -0.00326 0.33830 57 A28 0.00479 0.01772 -0.00299 0.34564 58 A29 -0.00070 0.01299 -0.00050 0.35596 59 A30 0.00485 0.00904 -0.00026 0.35646 60 A31 0.00248 -0.04323 0.00101 0.46043 61 A32 -0.00952 0.03105 -0.00130 0.56804 62 A33 -0.00301 0.00097 -0.00036 0.85415 63 A34 0.00779 -0.00031 0.00117 0.86647 64 A35 -0.00250 0.00146 0.000001000.00000 65 A36 0.00621 -0.03807 0.000001000.00000 66 A37 -0.00226 -0.00737 0.000001000.00000 67 A38 -0.00049 0.04762 0.000001000.00000 68 A39 0.00540 -0.00385 0.000001000.00000 69 A40 -0.00847 0.00569 0.000001000.00000 70 A41 -0.00046 -0.00331 0.000001000.00000 71 A42 -0.02469 0.05913 0.000001000.00000 72 A43 -0.04432 -0.07200 0.000001000.00000 73 A44 -0.01142 -0.07465 0.000001000.00000 74 A45 -0.03896 0.18423 0.000001000.00000 75 A46 0.02229 0.02308 0.000001000.00000 76 A47 -0.05573 -0.14665 0.000001000.00000 77 A48 0.04856 -0.13532 0.000001000.00000 78 A49 0.01807 -0.19622 0.000001000.00000 79 A50 0.08133 -0.24093 0.000001000.00000 80 A51 -0.00366 -0.04688 0.000001000.00000 81 A52 -0.00413 0.07348 0.000001000.00000 82 A53 -0.06181 0.07250 0.000001000.00000 83 A54 0.00152 -0.02857 0.000001000.00000 84 A55 0.00179 -0.15751 0.000001000.00000 85 A56 -0.06595 0.14598 0.000001000.00000 86 A57 0.03493 0.11529 0.000001000.00000 87 A58 -0.03626 0.18131 0.000001000.00000 88 A59 0.04208 0.21329 0.000001000.00000 89 D1 0.00899 -0.04088 0.000001000.00000 90 D2 -0.00215 0.03142 0.000001000.00000 91 D3 -0.15834 0.08987 0.000001000.00000 92 D4 0.04056 -0.12546 0.000001000.00000 93 D5 -0.00800 0.00986 0.000001000.00000 94 D6 -0.14668 0.01053 0.000001000.00000 95 D7 0.05222 -0.20479 0.000001000.00000 96 D8 0.00366 -0.06947 0.000001000.00000 97 D9 0.00078 -0.04062 0.000001000.00000 98 D10 -0.00044 0.02086 0.000001000.00000 99 D11 0.14266 0.04962 0.000001000.00000 100 D12 0.00045 0.00615 0.000001000.00000 101 D13 -0.03448 -0.10913 0.000001000.00000 102 D14 0.14471 -0.02048 0.000001000.00000 103 D15 0.00250 -0.06395 0.000001000.00000 104 D16 -0.03243 -0.17924 0.000001000.00000 105 D17 0.00576 0.03517 0.000001000.00000 106 D18 0.00903 0.02735 0.000001000.00000 107 D19 0.09816 -0.04086 0.000001000.00000 108 D20 0.04962 -0.03890 0.000001000.00000 109 D21 0.00963 0.03667 0.000001000.00000 110 D22 0.01291 0.02886 0.000001000.00000 111 D23 0.10203 -0.03936 0.000001000.00000 112 D24 0.05349 -0.03739 0.000001000.00000 113 D25 -0.00003 0.00047 0.000001000.00000 114 D26 0.00373 -0.00639 0.000001000.00000 115 D27 -0.00406 -0.00113 0.000001000.00000 116 D28 -0.00030 -0.00799 0.000001000.00000 117 D29 -0.01472 -0.04229 0.000001000.00000 118 D30 -0.02372 -0.00971 0.000001000.00000 119 D31 -0.02164 -0.02828 0.000001000.00000 120 D32 0.00432 -0.02092 0.000001000.00000 121 D33 -0.00468 0.01165 0.000001000.00000 122 D34 -0.00259 -0.00691 0.000001000.00000 123 D35 0.02450 0.00158 0.000001000.00000 124 D36 0.01550 0.03415 0.000001000.00000 125 D37 0.01759 0.01558 0.000001000.00000 126 D38 0.08823 -0.04383 0.000001000.00000 127 D39 0.07923 -0.01126 0.000001000.00000 128 D40 0.08131 -0.02982 0.000001000.00000 129 D41 0.09427 -0.08160 0.000001000.00000 130 D42 -0.14664 0.12213 0.000001000.00000 131 D43 -0.06091 -0.00450 0.000001000.00000 132 D44 0.15439 -0.13659 0.000001000.00000 133 D45 -0.08652 0.06713 0.000001000.00000 134 D46 -0.00079 -0.05950 0.000001000.00000 135 D47 0.11597 -0.09808 0.000001000.00000 136 D48 -0.12493 0.10564 0.000001000.00000 137 D49 -0.03920 -0.02099 0.000001000.00000 138 D50 -0.05220 0.10580 0.000001000.00000 139 D51 -0.11426 0.10167 0.000001000.00000 140 D52 -0.00654 0.01982 0.000001000.00000 141 D53 -0.01018 0.02631 0.000001000.00000 142 D54 -0.01906 0.01878 0.000001000.00000 143 D55 -0.02269 0.02527 0.000001000.00000 144 D56 -0.06859 -0.03085 0.000001000.00000 145 D57 -0.07223 -0.02436 0.000001000.00000 146 D58 -0.00733 -0.04732 0.000001000.00000 147 D59 -0.01096 -0.04083 0.000001000.00000 148 D60 0.02307 -0.01112 0.000001000.00000 149 D61 0.02351 -0.02898 0.000001000.00000 150 D62 0.01626 -0.03578 0.000001000.00000 151 D63 0.00371 0.01495 0.000001000.00000 152 D64 0.00415 -0.00292 0.000001000.00000 153 D65 -0.00311 -0.00972 0.000001000.00000 154 D66 -0.04887 0.02484 0.000001000.00000 155 D67 -0.04843 0.00697 0.000001000.00000 156 D68 -0.05568 0.00017 0.000001000.00000 157 D69 -0.14918 0.00048 0.000001000.00000 158 D70 -0.14874 -0.01739 0.000001000.00000 159 D71 -0.15599 -0.02419 0.000001000.00000 160 D72 -0.08847 -0.05276 0.000001000.00000 161 D73 0.05329 -0.01198 0.000001000.00000 162 D74 0.15740 0.09536 0.000001000.00000 163 D75 -0.14436 -0.09530 0.000001000.00000 164 D76 -0.00260 -0.05452 0.000001000.00000 165 D77 0.10151 0.05282 0.000001000.00000 166 D78 -0.08690 -0.05883 0.000001000.00000 167 D79 0.05486 -0.01805 0.000001000.00000 168 D80 0.15897 0.08929 0.000001000.00000 169 D81 0.05004 0.08889 0.000001000.00000 170 D82 0.16944 0.07678 0.000001000.00000 171 D83 -0.00045 0.06498 0.000001000.00000 172 D84 0.00409 0.02952 0.000001000.00000 173 D85 0.00162 0.02654 0.000001000.00000 174 D86 -0.00541 0.03400 0.000001000.00000 175 D87 -0.00087 -0.00146 0.000001000.00000 176 D88 -0.00334 -0.00445 0.000001000.00000 177 D89 -0.00512 0.03205 0.000001000.00000 178 D90 -0.00058 -0.00341 0.000001000.00000 179 D91 -0.00305 -0.00640 0.000001000.00000 180 D92 0.11656 -0.07908 0.000001000.00000 181 D93 0.13604 -0.05482 0.000001000.00000 182 D94 -0.00363 0.08395 0.000001000.00000 183 D95 -0.09221 0.05442 0.000001000.00000 184 D96 0.09264 0.02788 0.000001000.00000 185 D97 0.00407 -0.00166 0.000001000.00000 186 D98 -0.12000 0.02552 0.000001000.00000 187 D99 -0.13987 0.03393 0.000001000.00000 188 D100 0.10753 -0.00225 0.000001000.00000 189 D101 0.12994 0.00059 0.000001000.00000 190 D102 0.00335 -0.12169 0.000001000.00000 191 D103 0.00029 -0.13770 0.000001000.00000 192 D104 0.00906 -0.13544 0.000001000.00000 193 D105 0.00600 -0.15145 0.000001000.00000 194 D106 -0.13439 -0.05587 0.000001000.00000 195 D107 -0.16331 -0.01315 0.000001000.00000 RFO step: Lambda0=5.095208812D-03 Lambda=-7.30874981D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.384 Iteration 1 RMS(Cart)= 0.01773789 RMS(Int)= 0.00116827 Iteration 2 RMS(Cart)= 0.00076296 RMS(Int)= 0.00074008 Iteration 3 RMS(Cart)= 0.00000170 RMS(Int)= 0.00074008 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00074008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27201 0.00102 0.00000 -0.00599 -0.00599 2.26602 R2 2.26958 0.00008 0.00000 -0.00359 -0.00359 2.26599 R3 2.62143 -0.00002 0.00000 0.00278 0.00288 2.62431 R4 2.77444 -0.00049 0.00000 0.00307 0.00306 2.77750 R5 2.65937 -0.00333 0.00000 -0.01587 -0.01580 2.64357 R6 2.71244 0.00082 0.00000 0.03831 0.03825 2.75070 R7 2.79734 0.00047 0.00000 -0.00556 -0.00540 2.79193 R8 2.46845 0.00051 0.00000 0.00025 0.00046 2.46892 R9 2.02430 -0.00014 0.00000 -0.00009 -0.00009 2.02421 R10 2.02846 0.00122 0.00000 0.00059 0.00066 2.02912 R11 2.92061 0.00087 0.00000 0.00322 0.00322 2.92383 R12 3.40274 -0.00441 0.00000 -0.00441 -0.00444 3.39829 R13 2.75506 0.01827 0.00000 0.05714 0.05699 2.81205 R14 2.79751 -0.00205 0.00000 -0.00219 -0.00216 2.79535 R15 2.03731 -0.00152 0.00000 -0.00260 -0.00306 2.03424 R16 2.91170 0.00153 0.00000 0.00475 0.00457 2.91627 R17 3.49170 -0.00214 0.00000 -0.06191 -0.06389 3.42780 R18 2.62493 0.01551 0.00000 0.13861 0.13725 2.76218 R19 2.02381 0.00002 0.00000 0.00037 0.00037 2.02418 R20 3.07563 0.00923 0.00000 0.07324 0.07397 3.14960 R21 3.15627 0.01044 0.00000 0.03713 0.03744 3.19371 R22 2.03489 -0.00014 0.00000 0.00050 0.00050 2.03539 R23 2.05202 -0.00032 0.00000 -0.00051 -0.00051 2.05151 R24 2.96488 -0.00020 0.00000 0.00323 0.00295 2.96783 R25 2.03538 -0.00038 0.00000 0.00022 0.00022 2.03560 R26 2.05226 0.00004 0.00000 -0.00036 -0.00036 2.05190 R27 2.08580 -0.00205 0.00000 -0.00886 -0.00864 2.07716 R28 2.80907 -0.00057 0.00000 0.00513 0.00516 2.81423 R29 2.12388 -0.00439 0.00000 -0.03711 -0.03322 2.09066 A1 2.13074 -0.00026 0.00000 -0.00397 -0.00394 2.12680 A2 2.29692 -0.00154 0.00000 -0.00047 -0.00043 2.29649 A3 1.85302 0.00162 0.00000 0.00454 0.00446 1.85749 A4 2.11548 0.00076 0.00000 0.00266 0.00265 2.11813 A5 2.32454 -0.00108 0.00000 -0.01342 -0.01338 2.31115 A6 1.84153 0.00028 0.00000 0.00961 0.00938 1.85091 A7 1.98863 -0.00060 0.00000 -0.00168 -0.00172 1.98691 A8 2.04243 0.00034 0.00000 -0.00684 -0.00712 2.03531 A9 2.08379 0.00011 0.00000 0.00336 0.00348 2.08727 A10 2.15694 -0.00045 0.00000 0.00344 0.00356 2.16050 A11 1.93070 -0.00007 0.00000 0.00430 0.00440 1.93511 A12 1.97670 -0.00067 0.00000 -0.00110 -0.00098 1.97573 A13 1.82443 -0.00021 0.00000 -0.00345 -0.00379 1.82064 A14 1.73309 -0.00563 0.00000 -0.01948 -0.01949 1.71360 A15 1.97028 0.00097 0.00000 0.00069 0.00055 1.97082 A16 1.97526 -0.00476 0.00000 -0.01515 -0.01525 1.96001 A17 1.77711 0.00475 0.00000 0.01422 0.01454 1.79165 A18 2.35658 0.00724 0.00000 0.01993 0.01978 2.37637 A19 1.93955 -0.00046 0.00000 -0.00564 -0.00548 1.93407 A20 1.98985 -0.00017 0.00000 -0.00501 -0.00474 1.98511 A21 1.80395 0.00031 0.00000 0.00313 0.00279 1.80674 A22 1.74433 -0.00420 0.00000 -0.03850 -0.03795 1.70638 A23 1.96129 0.00113 0.00000 0.01122 0.01086 1.97216 A24 1.98952 -0.00338 0.00000 -0.02830 -0.02935 1.96017 A25 1.76886 0.00255 0.00000 0.02472 0.02585 1.79471 A26 2.32582 0.00431 0.00000 0.05015 0.04876 2.37458 A27 2.04197 -0.00234 0.00000 -0.00222 -0.00262 2.03935 A28 2.15809 0.00130 0.00000 0.00053 0.00072 2.15881 A29 2.08305 0.00103 0.00000 0.00160 0.00179 2.08484 A30 1.89755 0.00005 0.00000 -0.00297 -0.00294 1.89461 A31 1.88382 0.00019 0.00000 0.01365 0.01370 1.89752 A32 1.92889 0.00033 0.00000 -0.00906 -0.00934 1.91955 A33 1.89801 0.00006 0.00000 -0.00106 -0.00109 1.89692 A34 1.92231 -0.00166 0.00000 -0.00574 -0.00605 1.91626 A35 1.93232 0.00105 0.00000 0.00551 0.00593 1.93824 A36 1.92873 -0.00249 0.00000 -0.00246 -0.00255 1.92618 A37 1.89458 -0.00027 0.00000 -0.00037 -0.00037 1.89421 A38 1.89381 0.00245 0.00000 0.00149 0.00153 1.89534 A39 1.91607 -0.00031 0.00000 -0.00232 -0.00253 1.91354 A40 1.93088 0.00121 0.00000 0.00505 0.00530 1.93618 A41 1.89906 -0.00057 0.00000 -0.00143 -0.00144 1.89762 A42 2.51894 0.00351 0.00000 0.00720 0.00709 2.52603 A43 1.64434 -0.00271 0.00000 -0.00728 -0.00669 1.63766 A44 1.84730 -0.00182 0.00000 0.00624 0.00619 1.85349 A45 0.94289 0.01046 0.00000 0.02921 0.02929 0.97217 A46 1.91014 -0.00090 0.00000 -0.01010 -0.01036 1.89978 A47 3.49164 -0.00453 0.00000 -0.00104 -0.00050 3.49115 A48 2.55662 -0.00783 0.00000 -0.01742 -0.01778 2.53883 A49 1.53927 -0.01045 0.00000 -0.02629 -0.02618 1.51308 A50 2.11467 -0.01442 0.00000 -0.04208 -0.04184 2.07284 A51 2.50742 -0.00044 0.00000 0.01373 0.01267 2.52009 A52 1.89327 0.00063 0.00000 -0.01844 -0.01823 1.87504 A53 1.72304 -0.00502 0.00000 -0.04356 -0.04235 1.68069 A54 1.88085 0.00011 0.00000 0.00712 0.00710 1.88794 A55 0.84787 0.00798 0.00000 0.08742 0.08887 0.93673 A56 3.61631 -0.00439 0.00000 -0.06200 -0.06058 3.55573 A57 2.66689 -0.00463 0.00000 -0.05800 -0.06091 2.60598 A58 1.64178 -0.00726 0.00000 -0.09264 -0.09269 1.54909 A59 2.24511 -0.01163 0.00000 -0.12400 -0.12363 2.12148 D1 3.02904 -0.00005 0.00000 0.00985 0.00972 3.03876 D2 -0.04482 0.00245 0.00000 0.00847 0.00847 -0.03635 D3 -0.03748 0.00919 0.00000 0.03835 0.03860 0.00112 D4 -0.47119 -0.00697 0.00000 -0.01502 -0.01538 -0.48657 D5 -3.02781 0.00086 0.00000 0.00240 0.00241 -3.02540 D6 3.02735 0.00645 0.00000 0.03975 0.03986 3.06721 D7 2.59363 -0.00971 0.00000 -0.01362 -0.01411 2.57952 D8 0.03702 -0.00187 0.00000 0.00380 0.00367 0.04069 D9 -3.05488 -0.00133 0.00000 0.00198 0.00249 -3.05239 D10 0.03298 -0.00202 0.00000 -0.01730 -0.01706 0.01592 D11 0.00465 -0.00718 0.00000 -0.05754 -0.05911 -0.05446 D12 3.07158 -0.00006 0.00000 -0.00314 -0.00359 3.06799 D13 0.40470 0.00457 0.00000 0.05486 0.05732 0.46201 D14 -3.07390 -0.00646 0.00000 -0.03580 -0.03736 -3.11126 D15 -0.00697 0.00066 0.00000 0.01860 0.01816 0.01119 D16 -2.67386 0.00529 0.00000 0.07660 0.07906 -2.59479 D17 3.09362 0.00425 0.00000 0.01711 0.01727 3.11090 D18 0.86166 0.00353 0.00000 0.01347 0.01362 0.87528 D19 -1.05791 -0.00162 0.00000 -0.00081 -0.00089 -1.05881 D20 -1.72619 -0.00044 0.00000 0.00611 0.00632 -1.71987 D21 -0.05507 0.00303 0.00000 0.00973 0.00978 -0.04529 D22 -2.28704 0.00232 0.00000 0.00609 0.00613 -2.28091 D23 2.07658 -0.00284 0.00000 -0.00819 -0.00839 2.06819 D24 1.40830 -0.00165 0.00000 -0.00127 -0.00117 1.40713 D25 0.00440 0.00017 0.00000 0.00048 0.00041 0.00481 D26 3.13262 -0.00136 0.00000 -0.00677 -0.00695 3.12568 D27 -3.12977 0.00144 0.00000 0.00820 0.00825 -3.12152 D28 -0.00154 -0.00009 0.00000 0.00095 0.00089 -0.00065 D29 -0.82729 -0.00300 0.00000 -0.00830 -0.00853 -0.83582 D30 -2.92942 -0.00093 0.00000 -0.00372 -0.00365 -2.93307 D31 1.29260 -0.00148 0.00000 -0.00263 -0.00258 1.29002 D32 -3.03852 -0.00316 0.00000 -0.01388 -0.01425 -3.05276 D33 1.14254 -0.00109 0.00000 -0.00930 -0.00937 1.13317 D34 -0.91863 -0.00164 0.00000 -0.00822 -0.00830 -0.92692 D35 1.12142 -0.00092 0.00000 -0.00497 -0.00535 1.11607 D36 -0.98071 0.00115 0.00000 -0.00039 -0.00047 -0.98118 D37 -3.04188 0.00060 0.00000 0.00069 0.00060 -3.04127 D38 1.48980 -0.00490 0.00000 -0.02045 -0.02088 1.46891 D39 -0.61234 -0.00283 0.00000 -0.01587 -0.01601 -0.62834 D40 -2.67350 -0.00337 0.00000 -0.01479 -0.01493 -2.68843 D41 -2.05321 -0.00753 0.00000 -0.02829 -0.02847 -2.08167 D42 -1.50882 0.00912 0.00000 0.02896 0.02873 -1.48008 D43 0.93405 0.00094 0.00000 0.00923 0.00910 0.94315 D44 0.04897 -0.01038 0.00000 -0.03365 -0.03381 0.01516 D45 0.59336 0.00627 0.00000 0.02360 0.02339 0.61675 D46 3.03623 -0.00191 0.00000 0.00387 0.00375 3.03998 D47 2.16877 -0.00864 0.00000 -0.03155 -0.03187 2.13690 D48 2.71316 0.00801 0.00000 0.02570 0.02533 2.73849 D49 -1.12716 -0.00017 0.00000 0.00597 0.00570 -1.12147 D50 1.77603 0.00688 0.00000 0.01966 0.01933 1.79536 D51 -0.61296 0.00794 0.00000 0.02764 0.02755 -0.58541 D52 -3.09593 -0.00363 0.00000 -0.02640 -0.02649 -3.12242 D53 0.05843 -0.00217 0.00000 -0.01947 -0.01945 0.03897 D54 -0.85784 -0.00262 0.00000 -0.02003 -0.02025 -0.87809 D55 2.29652 -0.00116 0.00000 -0.01311 -0.01321 2.28331 D56 1.04628 0.00047 0.00000 0.00852 0.00958 1.05586 D57 -2.08255 0.00193 0.00000 0.01545 0.01661 -2.06594 D58 1.70978 -0.00095 0.00000 0.00762 0.00620 1.71598 D59 -1.41905 0.00051 0.00000 0.01455 0.01324 -1.40581 D60 2.89438 0.00088 0.00000 0.00743 0.00733 2.90171 D61 -1.33281 0.00109 0.00000 0.01212 0.01204 -1.32077 D62 0.78257 0.00270 0.00000 0.02204 0.02230 0.80487 D63 -1.16186 0.00109 0.00000 0.00512 0.00513 -1.15673 D64 0.89414 0.00129 0.00000 0.00980 0.00984 0.90398 D65 3.00952 0.00290 0.00000 0.01973 0.02010 3.02962 D66 0.96881 -0.00082 0.00000 -0.00787 -0.00838 0.96044 D67 3.02481 -0.00061 0.00000 -0.00319 -0.00367 3.02114 D68 -1.14299 0.00100 0.00000 0.00674 0.00660 -1.13640 D69 0.57755 0.00328 0.00000 0.01952 0.02046 0.59801 D70 2.63354 0.00348 0.00000 0.02420 0.02517 2.65872 D71 -1.53426 0.00509 0.00000 0.03413 0.03544 -1.49882 D72 2.09127 0.00527 0.00000 0.04987 0.05004 2.14131 D73 -0.97596 -0.00184 0.00000 -0.00368 -0.00510 -0.98106 D74 1.55218 -0.00760 0.00000 -0.06700 -0.06599 1.48619 D75 -0.01609 0.00746 0.00000 0.07000 0.07029 0.05420 D76 -3.08332 0.00035 0.00000 0.01645 0.01516 -3.06817 D77 -0.55519 -0.00542 0.00000 -0.04687 -0.04573 -0.60092 D78 -2.12704 0.00616 0.00000 0.05487 0.05592 -2.07112 D79 1.08891 -0.00095 0.00000 0.00132 0.00079 1.08970 D80 -2.66614 -0.00671 0.00000 -0.06200 -0.06010 -2.72624 D81 -1.72839 -0.00599 0.00000 -0.05500 -0.05356 -1.78195 D82 0.66398 -0.00743 0.00000 -0.06119 -0.06121 0.60277 D83 0.03069 0.00101 0.00000 -0.01007 -0.01003 0.02066 D84 2.11992 -0.00108 0.00000 -0.01355 -0.01367 2.10625 D85 -2.06712 -0.00122 0.00000 -0.01362 -0.01373 -2.08086 D86 -2.06634 0.00181 0.00000 0.00315 0.00333 -2.06301 D87 0.02289 -0.00029 0.00000 -0.00033 -0.00031 0.02258 D88 2.11904 -0.00042 0.00000 -0.00040 -0.00038 2.11866 D89 2.11705 0.00214 0.00000 0.00466 0.00483 2.12188 D90 -2.07691 0.00004 0.00000 0.00119 0.00119 -2.07572 D91 0.01924 -0.00009 0.00000 0.00111 0.00112 0.02036 D92 2.83391 -0.00712 0.00000 -0.02669 -0.02600 2.80791 D93 2.43755 -0.00708 0.00000 -0.02860 -0.02794 2.40961 D94 -0.01856 0.00075 0.00000 -0.01402 -0.01349 -0.03204 D95 3.07661 0.00514 0.00000 0.02053 0.02121 3.09782 D96 -3.06682 -0.00485 0.00000 -0.03737 -0.03670 -3.10353 D97 0.02834 -0.00046 0.00000 -0.00282 -0.00201 0.02633 D98 -2.96898 0.00764 0.00000 0.04512 0.04391 -2.92507 D99 -2.83439 0.00863 0.00000 0.04891 0.04817 -2.78623 D100 2.95258 -0.00719 0.00000 -0.04655 -0.04548 2.90711 D101 2.82827 -0.00818 0.00000 -0.05235 -0.05101 2.77726 D102 -0.01087 -0.00182 0.00000 0.02026 0.01934 0.00847 D103 -0.09001 -0.00146 0.00000 0.02581 0.02575 -0.06426 D104 0.06193 -0.00214 0.00000 0.02147 0.02011 0.08204 D105 -0.01721 -0.00179 0.00000 0.02702 0.02651 0.00930 D106 -2.82879 0.00690 0.00000 0.05499 0.05213 -2.77665 D107 -2.40812 0.00565 0.00000 0.03887 0.03912 -2.36900 Item Value Threshold Converged? Maximum Force 0.018270 0.000450 NO RMS Force 0.004514 0.000300 NO Maximum Displacement 0.159586 0.001800 NO RMS Displacement 0.017737 0.001200 NO Predicted change in Energy=-2.366415D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.069728 0.891610 -0.805538 2 8 0 0.178424 5.388934 -0.809770 3 6 0 0.639381 4.294623 -0.642832 4 6 0 0.591893 1.959288 -0.646446 5 8 0 -0.138388 3.148521 -0.743275 6 6 0 4.440390 3.700448 -1.328996 7 6 0 3.726267 4.373320 -0.224430 8 6 0 3.671510 1.737521 -0.235228 9 6 0 4.415583 2.394194 -1.332169 10 1 0 4.930073 4.288772 -2.078317 11 1 0 4.882721 1.792864 -2.085529 12 1 0 3.729882 0.666076 -0.321224 13 1 0 3.831231 5.439647 -0.294409 14 6 0 4.053171 2.251328 1.169005 15 1 0 3.312524 1.909103 1.872159 16 1 0 5.015108 1.830243 1.444535 17 6 0 4.103051 3.821042 1.170892 18 1 0 3.400777 4.204692 1.891982 19 1 0 5.096075 4.177345 1.427708 20 6 0 2.018309 3.842093 -0.410322 21 1 0 2.465505 4.689536 -0.948896 22 6 0 1.978198 2.353766 -0.443128 23 1 0 2.428454 1.486673 -0.962146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.498639 0.000000 3 C 3.454197 1.199110 0.000000 4 C 1.199126 3.458338 2.335820 0.000000 5 O 2.267341 2.263679 1.388727 1.398914 0.000000 6 C 5.221711 4.613559 3.907881 4.278836 4.648968 7 C 5.082349 3.736480 3.116107 3.978687 4.087162 8 C 3.743481 5.085721 3.987320 3.114854 4.094430 9 C 4.628343 5.214871 4.283284 3.908959 4.653436 10 H 6.064951 5.039616 4.524454 5.128016 5.363936 11 H 5.061180 6.057201 5.132846 4.528781 5.371312 12 H 3.698939 5.929326 4.777131 3.409566 4.615644 13 H 5.924086 3.689331 3.408869 4.767613 4.605281 14 C 4.649244 5.364120 4.371701 3.919387 4.693713 15 H 4.326785 5.396716 4.377394 3.707791 4.503937 16 H 5.513678 6.414022 5.438498 4.894250 5.751773 17 C 5.362419 4.667333 3.938386 4.370019 4.701715 18 H 5.417473 4.368690 3.749491 4.401736 4.537154 19 H 6.406840 5.536926 4.915589 5.432269 5.759449 20 C 3.557881 2.436688 1.469791 2.373893 2.289813 21 H 4.492721 2.395674 1.893241 3.325079 3.032700 22 C 2.431357 3.547654 2.366271 1.455607 2.280715 23 H 2.437666 4.507049 3.344747 1.922495 3.065668 6 7 8 9 10 6 C 0.000000 7 C 1.477428 0.000000 8 C 2.374992 2.636390 0.000000 9 C 1.306494 2.370482 1.479237 0.000000 10 H 1.071165 2.212056 3.389666 2.100205 0.000000 11 H 2.099257 3.385237 2.212172 1.071152 2.496367 12 H 3.275338 3.708509 1.076474 2.116267 4.201399 13 H 2.113352 1.073763 3.706042 3.270046 2.390459 14 C 2.913742 2.559566 1.543222 2.531328 3.932585 15 H 3.837759 3.261784 2.144619 3.423415 4.887284 16 H 3.394177 3.303603 2.153012 2.896128 4.296752 17 C 2.525427 1.547223 2.550385 2.898084 3.385276 18 H 3.421952 2.147924 3.268831 3.834434 4.255477 19 H 2.873459 2.155073 3.278336 3.355536 3.511721 20 C 2.594321 1.798299 2.681969 2.948413 3.385277 21 H 2.241192 1.488074 3.267746 3.036165 2.740492 22 C 2.942908 2.679958 1.813915 2.594779 3.889942 23 H 3.013846 3.249812 1.461684 2.215670 3.918634 11 12 13 14 15 11 H 0.000000 12 H 2.389866 0.000000 13 H 4.196757 4.774722 0.000000 14 C 3.389739 2.199618 3.515141 0.000000 15 H 4.259381 2.555431 4.174664 1.077081 0.000000 16 H 3.532743 2.474873 4.177713 1.085611 1.757235 17 C 3.914801 3.509911 2.200199 1.570507 2.184541 18 H 4.881974 4.186692 2.547687 2.182646 2.297371 19 H 4.251365 4.153824 2.481719 2.205474 2.919506 20 C 3.900067 3.608948 2.419153 3.027453 3.259013 21 H 3.940251 4.263901 1.690037 3.598756 4.050506 22 C 3.383541 2.435479 3.602570 2.629635 2.709005 23 H 2.716463 1.666695 4.247312 2.786791 2.998885 16 17 18 19 20 16 H 0.000000 17 C 2.206810 0.000000 18 H 2.905904 1.077194 0.000000 19 H 2.348558 1.085819 1.757935 0.000000 20 C 4.058182 2.616645 2.709853 3.600472 0.000000 21 H 4.517139 2.815908 3.029917 3.581967 1.099184 22 C 3.613886 3.045154 3.301878 4.067755 1.489229 23 H 3.549779 3.578184 4.059444 4.479656 2.453718 21 22 23 21 H 0.000000 22 C 2.439076 0.000000 23 H 3.203105 1.106328 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.231832 2.251105 0.026331 2 8 0 -2.234529 -2.247533 0.025220 3 6 0 -1.724975 -1.164810 -0.051777 4 6 0 -1.715788 1.170979 -0.043900 5 8 0 -2.480273 0.000116 -0.083965 6 6 0 1.908383 -0.665806 1.297758 7 6 0 1.384460 -1.319573 0.080840 8 6 0 1.392500 1.316761 0.096141 9 6 0 1.915044 0.640658 1.303608 10 1 0 2.243653 -1.266898 2.118537 11 1 0 2.256226 1.229407 2.130854 12 1 0 1.460697 2.386335 0.196917 13 1 0 1.449563 -2.388249 0.162447 14 6 0 2.003584 0.795162 -1.221449 15 1 0 1.407256 1.156405 -2.042424 16 1 0 3.008970 1.192563 -1.320565 17 6 0 2.014987 -0.775303 -1.223041 18 1 0 1.442008 -1.140644 -2.058845 19 1 0 3.028833 -1.155841 -1.302478 20 6 0 -0.316111 -0.746360 -0.034775 21 1 0 0.008295 -1.605211 0.569661 22 6 0 -0.325332 0.742468 -0.001468 23 1 0 0.047056 1.597570 0.593584 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2682779 0.7256915 0.5629884 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 803.4646249829 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.37D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\final project\Dielsalder_react_prod_ENDO_Qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002093 0.000254 -0.001808 Ang= -0.32 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.358035538 A.U. after 14 cycles NFock= 14 Conv=0.95D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000839757 -0.000598741 -0.001198987 2 8 0.000754691 -0.000027716 -0.001917285 3 6 -0.008175785 0.001374298 0.044323941 4 6 -0.008938856 0.000549627 0.037924321 5 8 0.001512619 -0.001859571 -0.005750147 6 6 0.001227822 0.005972406 -0.001720663 7 6 -0.000382734 -0.002261372 0.063007347 8 6 0.001656101 -0.002164040 0.056368656 9 6 0.002374178 -0.007387803 -0.001806502 10 1 -0.000099701 -0.000175754 -0.000101244 11 1 -0.000131310 -0.000033721 -0.000083621 12 1 -0.002740578 -0.003886635 0.007026754 13 1 -0.003206750 0.005420369 0.007029897 14 6 0.004916818 0.005250135 -0.003373886 15 1 0.000813999 -0.001524045 0.000026719 16 1 0.000804313 0.002355215 0.000036314 17 6 0.006369356 -0.003391863 -0.002724555 18 1 0.000929896 0.001745952 -0.000205515 19 1 0.000639566 -0.002416135 0.000446788 20 6 0.026256393 0.019547164 -0.033626717 21 1 -0.025345117 -0.025691268 -0.069143230 22 6 0.027371891 -0.019368603 -0.029678101 23 1 -0.027446568 0.028572101 -0.064860286 ------------------------------------------------------------------- Cartesian Forces: Max 0.069143230 RMS 0.019866039 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018028901 RMS 0.004939347 Search for a saddle point. Step number 22 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 18 19 20 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.03348 -0.01972 0.00131 0.00223 0.00428 Eigenvalues --- 0.00716 0.01081 0.01351 0.01375 0.01640 Eigenvalues --- 0.01902 0.02141 0.02495 0.02636 0.02794 Eigenvalues --- 0.03086 0.03581 0.03681 0.03857 0.03939 Eigenvalues --- 0.04094 0.04384 0.04728 0.04763 0.05905 Eigenvalues --- 0.06672 0.06855 0.07838 0.08018 0.08635 Eigenvalues --- 0.11606 0.12004 0.12365 0.12505 0.12875 Eigenvalues --- 0.13388 0.15876 0.17330 0.19596 0.20344 Eigenvalues --- 0.22044 0.23846 0.24048 0.24759 0.24978 Eigenvalues --- 0.25522 0.26055 0.27350 0.28441 0.29635 Eigenvalues --- 0.30017 0.30335 0.30709 0.30931 0.31680 Eigenvalues --- 0.33838 0.34573 0.35596 0.35646 0.46043 Eigenvalues --- 0.56826 0.85424 0.866531000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: A59 R18 A58 D16 A55 1 0.26722 -0.26481 0.21761 -0.21723 -0.20013 R17 A50 R13 D7 A56 1 0.19202 -0.18350 0.17542 -0.17167 0.16523 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00222 0.01195 -0.00887 -0.03348 2 R2 0.00224 -0.00657 -0.06542 -0.01972 3 R3 -0.00793 -0.02973 -0.00243 0.00131 4 R4 0.00684 0.07711 -0.01159 0.00223 5 R5 -0.01117 0.03653 0.00651 0.00428 6 R6 0.00582 -0.09849 -0.00753 0.00716 7 R7 -0.00276 0.01938 0.00654 0.01081 8 R8 -0.00490 -0.00181 -0.00537 0.01351 9 R9 0.00273 0.00107 -0.00134 0.01375 10 R10 -0.01567 0.00101 -0.00092 0.01640 11 R11 0.00392 -0.00358 0.00206 0.01902 12 R12 -0.12775 -0.14825 -0.00198 0.02141 13 R13 -0.19957 0.17542 0.00085 0.02495 14 R14 0.00389 -0.01988 0.00074 0.02636 15 R15 -0.01129 0.00392 -0.00076 0.02794 16 R16 -0.00947 0.00156 0.00007 0.03086 17 R17 -0.17869 0.19202 -0.00096 0.03581 18 R18 -0.16529 -0.26481 0.00028 0.03681 19 R19 0.00273 -0.00136 0.00000 0.03857 20 R20 -0.21602 -0.12561 -0.00224 0.03939 21 R21 -0.16228 0.07426 -0.00144 0.04094 22 R22 0.00522 -0.00057 -0.00036 0.04384 23 R23 0.00418 -0.00016 0.00025 0.04728 24 R24 -0.01595 0.00012 -0.00250 0.04763 25 R25 0.00520 0.00011 0.00229 0.05905 26 R26 0.00415 0.00010 0.00108 0.06672 27 R27 -0.03011 -0.03192 0.00223 0.06855 28 R28 0.01925 -0.00286 0.00015 0.07838 29 R29 -0.02708 0.05974 0.00049 0.08018 30 A1 -0.01374 0.01034 -0.00121 0.08635 31 A2 -0.00153 -0.02782 0.00043 0.11606 32 A3 0.01588 0.01305 -0.00031 0.12004 33 A4 -0.01156 -0.00958 0.00020 0.12365 34 A5 -0.00015 0.03325 0.00065 0.12505 35 A6 0.01151 -0.01830 -0.00167 0.12875 36 A7 -0.00836 0.00002 0.00072 0.13388 37 A8 -0.00780 0.02759 -0.00074 0.15876 38 A9 0.00210 -0.01166 0.00273 0.17330 39 A10 0.00574 -0.01582 0.00203 0.19596 40 A11 -0.01942 -0.02818 0.00137 0.20344 41 A12 -0.00266 -0.00942 0.00056 0.22044 42 A13 0.09834 0.01689 0.00009 0.23846 43 A14 0.14817 -0.04239 -0.00229 0.24048 44 A15 0.01311 0.02348 0.00137 0.24759 45 A16 0.04105 -0.04019 -0.00074 0.24978 46 A17 -0.12834 0.04005 0.00079 0.25522 47 A18 -0.14122 0.07535 -0.00040 0.26055 48 A19 -0.01400 0.02448 -0.00028 0.27350 49 A20 0.00396 0.01431 0.00015 0.28441 50 A21 0.11429 -0.01602 -0.00008 0.29635 51 A22 0.16681 0.06634 0.00023 0.30017 52 A23 -0.00066 -0.02697 0.00263 0.30335 53 A24 0.00542 0.05739 -0.00023 0.30709 54 A25 -0.10432 -0.05460 0.00006 0.30931 55 A26 -0.12355 -0.10489 -0.00168 0.31680 56 A27 -0.00169 -0.02394 -0.00218 0.33838 57 A28 0.00266 0.01429 -0.00195 0.34573 58 A29 -0.00091 0.00969 -0.00033 0.35596 59 A30 0.00463 0.01048 -0.00016 0.35646 60 A31 0.00186 -0.04704 0.00064 0.46043 61 A32 -0.00961 0.03396 -0.00088 0.56826 62 A33 -0.00261 0.00196 -0.00009 0.85424 63 A34 0.00888 0.00456 0.00095 0.86653 64 A35 -0.00296 -0.00439 0.000001000.00000 65 A36 0.00586 -0.03191 0.000001000.00000 66 A37 -0.00216 -0.00582 0.000001000.00000 67 A38 -0.00066 0.04016 0.000001000.00000 68 A39 0.00530 -0.00143 0.000001000.00000 69 A40 -0.00844 0.00142 0.000001000.00000 70 A41 0.00008 -0.00189 0.000001000.00000 71 A42 -0.02033 0.04041 0.000001000.00000 72 A43 -0.03852 -0.05843 0.000001000.00000 73 A44 -0.01401 -0.06697 0.000001000.00000 74 A45 -0.04659 0.14212 0.000001000.00000 75 A46 0.02246 0.03040 0.000001000.00000 76 A47 -0.05253 -0.12540 0.000001000.00000 77 A48 0.02877 -0.10852 0.000001000.00000 78 A49 0.02757 -0.15690 0.000001000.00000 79 A50 0.08025 -0.18350 0.000001000.00000 80 A51 0.01040 -0.04416 0.000001000.00000 81 A52 -0.00528 0.07490 0.000001000.00000 82 A53 -0.05138 0.09033 0.000001000.00000 83 A54 -0.00694 -0.03158 0.000001000.00000 84 A55 -0.01104 -0.20013 0.000001000.00000 85 A56 -0.05666 0.16523 0.000001000.00000 86 A57 0.02697 0.15336 0.000001000.00000 87 A58 -0.01878 0.21761 0.000001000.00000 88 A59 0.04718 0.26722 0.000001000.00000 89 D1 0.00362 -0.03907 0.000001000.00000 90 D2 -0.00485 0.02312 0.000001000.00000 91 D3 -0.17728 0.06064 0.000001000.00000 92 D4 0.02540 -0.10336 0.000001000.00000 93 D5 -0.00337 0.00516 0.000001000.00000 94 D6 -0.16820 -0.00766 0.000001000.00000 95 D7 0.03447 -0.17167 0.000001000.00000 96 D8 0.00571 -0.06315 0.000001000.00000 97 D9 0.00387 -0.04065 0.000001000.00000 98 D10 0.00153 0.02674 0.000001000.00000 99 D11 0.16152 0.08530 0.000001000.00000 100 D12 -0.00118 0.01107 0.000001000.00000 101 D13 -0.02816 -0.14229 0.000001000.00000 102 D14 0.16481 0.01036 0.000001000.00000 103 D15 0.00211 -0.06387 0.000001000.00000 104 D16 -0.02486 -0.21723 0.000001000.00000 105 D17 0.00133 0.01740 0.000001000.00000 106 D18 0.00203 0.01690 0.000001000.00000 107 D19 0.09899 -0.03533 0.000001000.00000 108 D20 0.05431 -0.03928 0.000001000.00000 109 D21 0.00453 0.02560 0.000001000.00000 110 D22 0.00523 0.02510 0.000001000.00000 111 D23 0.10219 -0.02712 0.000001000.00000 112 D24 0.05752 -0.03107 0.000001000.00000 113 D25 0.00014 -0.00063 0.000001000.00000 114 D26 0.00283 0.00108 0.000001000.00000 115 D27 -0.00317 -0.00928 0.000001000.00000 116 D28 -0.00048 -0.00756 0.000001000.00000 117 D29 -0.00867 -0.03302 0.000001000.00000 118 D30 -0.01735 -0.00839 0.000001000.00000 119 D31 -0.01587 -0.02532 0.000001000.00000 120 D32 0.00923 -0.00613 0.000001000.00000 121 D33 0.00054 0.01850 0.000001000.00000 122 D34 0.00203 0.00158 0.000001000.00000 123 D35 0.03388 0.00484 0.000001000.00000 124 D36 0.02520 0.02948 0.000001000.00000 125 D37 0.02668 0.01255 0.000001000.00000 126 D38 0.08265 -0.02436 0.000001000.00000 127 D39 0.07397 0.00027 0.000001000.00000 128 D40 0.07545 -0.01666 0.000001000.00000 129 D41 0.11300 -0.06025 0.000001000.00000 130 D42 -0.12571 0.08814 0.000001000.00000 131 D43 -0.06489 -0.00743 0.000001000.00000 132 D44 0.17268 -0.10513 0.000001000.00000 133 D45 -0.06603 0.04327 0.000001000.00000 134 D46 -0.00520 -0.05231 0.000001000.00000 135 D47 0.13006 -0.07293 0.000001000.00000 136 D48 -0.10865 0.07546 0.000001000.00000 137 D49 -0.04783 -0.02011 0.000001000.00000 138 D50 -0.03348 0.08066 0.000001000.00000 139 D51 -0.09053 0.07126 0.000001000.00000 140 D52 -0.00184 0.03440 0.000001000.00000 141 D53 -0.00446 0.03268 0.000001000.00000 142 D54 -0.01156 0.03046 0.000001000.00000 143 D55 -0.01418 0.02874 0.000001000.00000 144 D56 -0.06792 -0.03646 0.000001000.00000 145 D57 -0.07054 -0.03818 0.000001000.00000 146 D58 -0.01102 -0.03875 0.000001000.00000 147 D59 -0.01364 -0.04047 0.000001000.00000 148 D60 0.01518 -0.01391 0.000001000.00000 149 D61 0.01571 -0.03205 0.000001000.00000 150 D62 0.00725 -0.04628 0.000001000.00000 151 D63 -0.00151 0.00907 0.000001000.00000 152 D64 -0.00099 -0.00908 0.000001000.00000 153 D65 -0.00945 -0.02331 0.000001000.00000 154 D66 -0.06159 0.02946 0.000001000.00000 155 D67 -0.06106 0.01132 0.000001000.00000 156 D68 -0.06952 -0.00291 0.000001000.00000 157 D69 -0.15348 -0.01874 0.000001000.00000 158 D70 -0.15295 -0.03689 0.000001000.00000 159 D71 -0.16141 -0.05112 0.000001000.00000 160 D72 -0.10719 -0.07617 0.000001000.00000 161 D73 0.05617 -0.00228 0.000001000.00000 162 D74 0.13884 0.12634 0.000001000.00000 163 D75 -0.16275 -0.12491 0.000001000.00000 164 D76 0.00061 -0.05102 0.000001000.00000 165 D77 0.08328 0.07760 0.000001000.00000 166 D78 -0.09972 -0.08843 0.000001000.00000 167 D79 0.06364 -0.01454 0.000001000.00000 168 D80 0.14631 0.11408 0.000001000.00000 169 D81 0.03290 0.11018 0.000001000.00000 170 D82 0.15645 0.11169 0.000001000.00000 171 D83 0.00090 0.06430 0.000001000.00000 172 D84 0.00520 0.03645 0.000001000.00000 173 D85 0.00338 0.03407 0.000001000.00000 174 D86 -0.00436 0.02760 0.000001000.00000 175 D87 -0.00006 -0.00026 0.000001000.00000 176 D88 -0.00188 -0.00264 0.000001000.00000 177 D89 -0.00503 0.02497 0.000001000.00000 178 D90 -0.00073 -0.00288 0.000001000.00000 179 D91 -0.00254 -0.00526 0.000001000.00000 180 D92 0.11147 -0.05377 0.000001000.00000 181 D93 0.12107 -0.03442 0.000001000.00000 182 D94 -0.00445 0.07882 0.000001000.00000 183 D95 -0.10395 0.03273 0.000001000.00000 184 D96 0.10377 0.04182 0.000001000.00000 185 D97 0.00428 -0.00426 0.000001000.00000 186 D98 -0.12152 -0.00393 0.000001000.00000 187 D99 -0.13912 -0.00437 0.000001000.00000 188 D100 0.10832 0.02142 0.000001000.00000 189 D101 0.12745 0.02597 0.000001000.00000 190 D102 0.00256 -0.11720 0.000001000.00000 191 D103 -0.00621 -0.13829 0.000001000.00000 192 D104 0.01210 -0.13134 0.000001000.00000 193 D105 0.00333 -0.15243 0.000001000.00000 194 D106 -0.13006 -0.07333 0.000001000.00000 195 D107 -0.14375 -0.04347 0.000001000.00000 RFO step: Lambda0=2.203153860D-03 Lambda=-7.78523232D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.405 Iteration 1 RMS(Cart)= 0.01834006 RMS(Int)= 0.00110470 Iteration 2 RMS(Cart)= 0.00076401 RMS(Int)= 0.00075014 Iteration 3 RMS(Cart)= 0.00000114 RMS(Int)= 0.00075013 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00075013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26602 0.00033 0.00000 -0.00306 -0.00306 2.26296 R2 2.26599 -0.00005 0.00000 -0.00650 -0.00650 2.25949 R3 2.62431 -0.00016 0.00000 -0.00915 -0.00911 2.61521 R4 2.77750 0.00139 0.00000 0.03711 0.03707 2.81457 R5 2.64357 -0.00265 0.00000 -0.00208 -0.00202 2.64155 R6 2.75070 0.00210 0.00000 0.00664 0.00664 2.75734 R7 2.79193 0.00013 0.00000 0.00083 0.00078 2.79272 R8 2.46892 0.00023 0.00000 -0.00105 -0.00082 2.46809 R9 2.02421 -0.00007 0.00000 0.00032 0.00032 2.02453 R10 2.02912 0.00075 0.00000 -0.00002 -0.00024 2.02888 R11 2.92383 0.00060 0.00000 0.00234 0.00232 2.92614 R12 3.39829 -0.00524 0.00000 -0.06946 -0.07145 3.32684 R13 2.81205 0.01794 0.00000 0.13099 0.12974 2.94179 R14 2.79535 -0.00142 0.00000 -0.00790 -0.00764 2.78771 R15 2.03424 -0.00093 0.00000 -0.00077 -0.00072 2.03352 R16 2.91627 0.00125 0.00000 0.00497 0.00487 2.92114 R17 3.42780 -0.00546 0.00000 -0.01372 -0.01396 3.41384 R18 2.76218 0.01803 0.00000 0.06300 0.06285 2.82503 R19 2.02418 0.00002 0.00000 -0.00002 -0.00002 2.02417 R20 3.14960 0.01061 0.00000 0.03948 0.03981 3.18940 R21 3.19371 0.01047 0.00000 0.07078 0.07135 3.26506 R22 2.03539 -0.00006 0.00000 0.00040 0.00040 2.03579 R23 2.05151 -0.00019 0.00000 -0.00036 -0.00036 2.05114 R24 2.96783 0.00010 0.00000 0.00396 0.00379 2.97162 R25 2.03560 -0.00012 0.00000 0.00087 0.00087 2.03647 R26 2.05190 -0.00010 0.00000 -0.00079 -0.00079 2.05111 R27 2.07716 -0.00145 0.00000 -0.01822 -0.01432 2.06284 R28 2.81423 -0.00008 0.00000 0.00468 0.00463 2.81886 R29 2.09066 -0.00387 0.00000 -0.01000 -0.00970 2.08096 A1 2.12680 -0.00013 0.00000 0.00094 0.00093 2.12773 A2 2.29649 -0.00132 0.00000 -0.01145 -0.01143 2.28506 A3 1.85749 0.00130 0.00000 0.00897 0.00875 1.86624 A4 2.11813 0.00068 0.00000 -0.00086 -0.00085 2.11728 A5 2.31115 -0.00154 0.00000 -0.00333 -0.00329 2.30786 A6 1.85091 0.00075 0.00000 0.00427 0.00419 1.85509 A7 1.98691 -0.00047 0.00000 -0.00169 -0.00176 1.98515 A8 2.03531 -0.00044 0.00000 -0.00107 -0.00153 2.03379 A9 2.08727 0.00039 0.00000 0.00109 0.00131 2.08858 A10 2.16050 0.00003 0.00000 -0.00009 0.00013 2.16063 A11 1.93511 -0.00012 0.00000 -0.00691 -0.00661 1.92850 A12 1.97573 -0.00049 0.00000 -0.00442 -0.00425 1.97148 A13 1.82064 -0.00030 0.00000 0.00213 0.00181 1.82245 A14 1.71360 -0.00564 0.00000 -0.03845 -0.03778 1.67582 A15 1.97082 0.00093 0.00000 0.00940 0.00899 1.97981 A16 1.96001 -0.00443 0.00000 -0.02983 -0.03092 1.92910 A17 1.79165 0.00440 0.00000 0.03018 0.03121 1.82286 A18 2.37637 0.00692 0.00000 0.05161 0.05024 2.42660 A19 1.93407 -0.00045 0.00000 0.00210 0.00217 1.93624 A20 1.98511 -0.00039 0.00000 -0.00077 -0.00066 1.98445 A21 1.80674 0.00022 0.00000 -0.00207 -0.00250 1.80424 A22 1.70638 -0.00487 0.00000 -0.01878 -0.01882 1.68756 A23 1.97216 0.00126 0.00000 0.00182 0.00174 1.97389 A24 1.96017 -0.00414 0.00000 -0.01432 -0.01447 1.94570 A25 1.79471 0.00343 0.00000 0.01272 0.01314 1.80785 A26 2.37458 0.00551 0.00000 0.01983 0.01968 2.39426 A27 2.03935 -0.00173 0.00000 -0.01024 -0.01042 2.02892 A28 2.15881 0.00087 0.00000 0.00502 0.00509 2.16390 A29 2.08484 0.00084 0.00000 0.00510 0.00518 2.09003 A30 1.89461 -0.00016 0.00000 0.00002 0.00006 1.89467 A31 1.89752 0.00094 0.00000 0.00058 0.00064 1.89816 A32 1.91955 -0.00042 0.00000 -0.00080 -0.00099 1.91856 A33 1.89692 -0.00008 0.00000 -0.00102 -0.00104 1.89588 A34 1.91626 -0.00135 0.00000 -0.00373 -0.00388 1.91238 A35 1.93824 0.00107 0.00000 0.00489 0.00515 1.94339 A36 1.92618 -0.00195 0.00000 -0.01353 -0.01372 1.91246 A37 1.89421 -0.00024 0.00000 -0.00223 -0.00227 1.89194 A38 1.89534 0.00193 0.00000 0.01535 0.01539 1.91073 A39 1.91354 -0.00055 0.00000 -0.00425 -0.00460 1.90894 A40 1.93618 0.00125 0.00000 0.00669 0.00710 1.94328 A41 1.89762 -0.00043 0.00000 -0.00190 -0.00192 1.89570 A42 2.52603 0.00279 0.00000 0.01923 0.01763 2.54366 A43 1.63766 -0.00300 0.00000 -0.03416 -0.03282 1.60484 A44 1.85349 -0.00139 0.00000 -0.01773 -0.01758 1.83591 A45 0.97217 0.01069 0.00000 0.09021 0.09125 1.06342 A46 1.89978 -0.00076 0.00000 0.00316 0.00323 1.90301 A47 3.49115 -0.00439 0.00000 -0.05189 -0.05040 3.44075 A48 2.53883 -0.00776 0.00000 -0.06079 -0.06352 2.47531 A49 1.51308 -0.01086 0.00000 -0.09497 -0.09461 1.41847 A50 2.07284 -0.01484 0.00000 -0.12224 -0.12157 1.95127 A51 2.52009 0.00015 0.00000 -0.00023 -0.00041 2.51969 A52 1.87504 -0.00010 0.00000 0.00713 0.00710 1.88214 A53 1.68069 -0.00544 0.00000 -0.01488 -0.01415 1.66655 A54 1.88794 0.00006 0.00000 -0.00643 -0.00674 1.88121 A55 0.93673 0.01074 0.00000 0.03545 0.03565 0.97238 A56 3.55573 -0.00554 0.00000 -0.00776 -0.00705 3.54868 A57 2.60598 -0.00694 0.00000 -0.01953 -0.01985 2.58613 A58 1.54909 -0.01036 0.00000 -0.03428 -0.03419 1.51490 A59 2.12148 -0.01485 0.00000 -0.05038 -0.05007 2.07141 D1 3.03876 0.00037 0.00000 -0.00185 -0.00213 3.03663 D2 -0.03635 0.00254 0.00000 0.01964 0.01932 -0.01703 D3 0.00112 0.00998 0.00000 0.07115 0.07280 0.07392 D4 -0.48657 -0.00702 0.00000 -0.05763 -0.05994 -0.54651 D5 -3.02540 0.00074 0.00000 0.00316 0.00358 -3.02182 D6 3.06721 0.00759 0.00000 0.04754 0.04947 3.11669 D7 2.57952 -0.00941 0.00000 -0.08124 -0.08326 2.49626 D8 0.04069 -0.00166 0.00000 -0.02045 -0.01974 0.02095 D9 -3.05239 -0.00090 0.00000 -0.01110 -0.01089 -3.06328 D10 0.01592 -0.00236 0.00000 -0.01035 -0.01048 0.00543 D11 -0.05446 -0.00906 0.00000 -0.04373 -0.04393 -0.09838 D12 3.06799 -0.00038 0.00000 -0.00202 -0.00199 3.06600 D13 0.46201 0.00656 0.00000 0.01751 0.01786 0.47987 D14 -3.11126 -0.00753 0.00000 -0.04482 -0.04460 3.12732 D15 0.01119 0.00115 0.00000 -0.00310 -0.00267 0.00852 D16 -2.59479 0.00809 0.00000 0.01643 0.01719 -2.57760 D17 3.11090 0.00426 0.00000 0.02635 0.02637 3.13727 D18 0.87528 0.00349 0.00000 0.02300 0.02317 0.89844 D19 -1.05881 -0.00128 0.00000 -0.01162 -0.01263 -1.07143 D20 -1.71987 -0.00018 0.00000 -0.00748 -0.00616 -1.72603 D21 -0.04529 0.00300 0.00000 0.02102 0.02097 -0.02432 D22 -2.28091 0.00224 0.00000 0.01767 0.01776 -2.26315 D23 2.06819 -0.00254 0.00000 -0.01695 -0.01804 2.05016 D24 1.40713 -0.00144 0.00000 -0.01281 -0.01157 1.39556 D25 0.00481 0.00015 0.00000 0.00002 0.00012 0.00492 D26 3.12568 -0.00133 0.00000 -0.00694 -0.00700 3.11868 D27 -3.12152 0.00146 0.00000 0.00559 0.00576 -3.11576 D28 -0.00065 -0.00002 0.00000 -0.00137 -0.00135 -0.00200 D29 -0.83582 -0.00300 0.00000 -0.02351 -0.02376 -0.85958 D30 -2.93307 -0.00100 0.00000 -0.00874 -0.00866 -2.94173 D31 1.29002 -0.00144 0.00000 -0.01380 -0.01374 1.27628 D32 -3.05276 -0.00321 0.00000 -0.01823 -0.01867 -3.07144 D33 1.13317 -0.00121 0.00000 -0.00347 -0.00357 1.12960 D34 -0.92692 -0.00165 0.00000 -0.00853 -0.00865 -0.93558 D35 1.11607 -0.00113 0.00000 -0.00621 -0.00603 1.11004 D36 -0.98118 0.00087 0.00000 0.00855 0.00907 -0.97211 D37 -3.04127 0.00044 0.00000 0.00349 0.00399 -3.03728 D38 1.46891 -0.00519 0.00000 -0.03365 -0.03484 1.43407 D39 -0.62834 -0.00319 0.00000 -0.01888 -0.01974 -0.64808 D40 -2.68843 -0.00362 0.00000 -0.02395 -0.02482 -2.71325 D41 -2.08167 -0.00813 0.00000 -0.06032 -0.06085 -2.14253 D42 -1.48008 0.00901 0.00000 0.06567 0.06478 -1.41530 D43 0.94315 0.00124 0.00000 0.00795 0.00911 0.95226 D44 0.01516 -0.01083 0.00000 -0.08323 -0.08361 -0.06845 D45 0.61675 0.00631 0.00000 0.04276 0.04202 0.65877 D46 3.03998 -0.00146 0.00000 -0.01496 -0.01365 3.02633 D47 2.13690 -0.00927 0.00000 -0.06866 -0.07007 2.06683 D48 2.73849 0.00786 0.00000 0.05732 0.05556 2.79405 D49 -1.12147 0.00010 0.00000 -0.00039 -0.00011 -1.12158 D50 1.79536 0.00680 0.00000 0.05273 0.05156 1.84692 D51 -0.58541 0.00810 0.00000 0.05798 0.05825 -0.52716 D52 -3.12242 -0.00409 0.00000 -0.01812 -0.01835 -3.14077 D53 0.03897 -0.00267 0.00000 -0.01148 -0.01157 0.02740 D54 -0.87809 -0.00307 0.00000 -0.01445 -0.01463 -0.89272 D55 2.28331 -0.00165 0.00000 -0.00781 -0.00785 2.27546 D56 1.05586 0.00091 0.00000 -0.00104 -0.00091 1.05495 D57 -2.06594 0.00232 0.00000 0.00561 0.00587 -2.06006 D58 1.71598 -0.00055 0.00000 -0.00613 -0.00643 1.70955 D59 -1.40581 0.00087 0.00000 0.00051 0.00035 -1.40546 D60 2.90171 0.00108 0.00000 0.00535 0.00524 2.90694 D61 -1.32077 0.00142 0.00000 0.00447 0.00438 -1.31639 D62 0.80487 0.00308 0.00000 0.01037 0.01052 0.81539 D63 -1.15673 0.00122 0.00000 0.00921 0.00923 -1.14750 D64 0.90398 0.00157 0.00000 0.00832 0.00837 0.91235 D65 3.02962 0.00322 0.00000 0.01423 0.01451 3.04413 D66 0.96044 -0.00093 0.00000 0.00096 0.00104 0.96148 D67 3.02114 -0.00059 0.00000 0.00008 0.00018 3.02133 D68 -1.13640 0.00106 0.00000 0.00599 0.00632 -1.13007 D69 0.59801 0.00358 0.00000 0.01589 0.01607 0.61408 D70 2.65872 0.00392 0.00000 0.01501 0.01521 2.67393 D71 -1.49882 0.00558 0.00000 0.02091 0.02136 -1.47747 D72 2.14131 0.00694 0.00000 0.03492 0.03481 2.17612 D73 -0.98106 -0.00177 0.00000 -0.00705 -0.00720 -0.98826 D74 1.48619 -0.00858 0.00000 -0.02917 -0.02888 1.45731 D75 0.05420 0.00945 0.00000 0.04097 0.04097 0.09516 D76 -3.06817 0.00074 0.00000 -0.00100 -0.00105 -3.06922 D77 -0.60092 -0.00607 0.00000 -0.02312 -0.02272 -0.62365 D78 -2.07112 0.00797 0.00000 0.03833 0.03836 -2.03276 D79 1.08970 -0.00075 0.00000 -0.00364 -0.00365 1.08605 D80 -2.72624 -0.00756 0.00000 -0.02576 -0.02533 -2.75157 D81 -1.78195 -0.00674 0.00000 -0.02117 -0.02070 -1.80264 D82 0.60277 -0.00839 0.00000 -0.02804 -0.02788 0.57489 D83 0.02066 0.00038 0.00000 0.01084 0.01082 0.03148 D84 2.10625 -0.00147 0.00000 -0.00297 -0.00311 2.10314 D85 -2.08086 -0.00157 0.00000 -0.00385 -0.00400 -2.08486 D86 -2.06301 0.00167 0.00000 0.01362 0.01374 -2.04927 D87 0.02258 -0.00018 0.00000 -0.00019 -0.00019 0.02239 D88 2.11866 -0.00027 0.00000 -0.00107 -0.00108 2.11758 D89 2.12188 0.00196 0.00000 0.01420 0.01430 2.13618 D90 -2.07572 0.00011 0.00000 0.00039 0.00037 -2.07535 D91 0.02036 0.00002 0.00000 -0.00049 -0.00052 0.01984 D92 2.80791 -0.00722 0.00000 -0.05340 -0.05013 2.75778 D93 2.40961 -0.00707 0.00000 -0.04636 -0.04559 2.36402 D94 -0.03204 0.00034 0.00000 0.01489 0.01402 -0.01802 D95 3.09782 0.00566 0.00000 0.04047 0.03970 3.13751 D96 -3.10353 -0.00557 0.00000 -0.02825 -0.02879 -3.13231 D97 0.02633 -0.00025 0.00000 -0.00267 -0.00311 0.02322 D98 -2.92507 0.00831 0.00000 0.05175 0.05036 -2.87471 D99 -2.78623 0.00928 0.00000 0.05585 0.05424 -2.73199 D100 2.90711 -0.00798 0.00000 -0.04726 -0.04590 2.86120 D101 2.77726 -0.00898 0.00000 -0.05166 -0.05071 2.72654 D102 0.00847 -0.00091 0.00000 -0.02097 -0.01994 -0.01147 D103 -0.06426 -0.00030 0.00000 -0.02154 -0.02007 -0.08433 D104 0.08204 -0.00138 0.00000 -0.02562 -0.02554 0.05650 D105 0.00930 -0.00077 0.00000 -0.02619 -0.02567 -0.01637 D106 -2.77665 0.00741 0.00000 0.03136 0.03069 -2.74596 D107 -2.36900 0.00638 0.00000 0.02953 0.02906 -2.33994 Item Value Threshold Converged? Maximum Force 0.018029 0.000450 NO RMS Force 0.004939 0.000300 NO Maximum Displacement 0.163585 0.001800 NO RMS Displacement 0.018302 0.001200 NO Predicted change in Energy=-2.905249D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.076222 0.900201 -0.801117 2 8 0 0.175691 5.388221 -0.779746 3 6 0 0.636699 4.296162 -0.623197 4 6 0 0.597697 1.967049 -0.646456 5 8 0 -0.136755 3.153500 -0.729474 6 6 0 4.443556 3.694979 -1.317966 7 6 0 3.716110 4.360183 -0.216900 8 6 0 3.672680 1.742049 -0.232597 9 6 0 4.424813 2.389071 -1.324316 10 1 0 4.932731 4.287560 -2.064501 11 1 0 4.894209 1.787214 -2.075837 12 1 0 3.713897 0.670283 -0.319761 13 1 0 3.797919 5.427233 -0.302962 14 6 0 4.058921 2.251253 1.174892 15 1 0 3.315765 1.913097 1.877694 16 1 0 5.017179 1.822339 1.450409 17 6 0 4.112425 3.822848 1.180204 18 1 0 3.408538 4.202079 1.902743 19 1 0 5.102894 4.183494 1.439052 20 6 0 2.043983 3.850391 -0.425274 21 1 0 2.428651 4.669723 -1.035461 22 6 0 1.990531 2.360089 -0.460519 23 1 0 2.415510 1.502619 -1.005283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.489174 0.000000 3 C 3.446497 1.195671 0.000000 4 C 1.197507 3.449677 2.329556 0.000000 5 O 2.264476 2.257017 1.383908 1.397848 0.000000 6 C 5.210713 4.622923 3.916157 4.269344 4.649599 7 C 5.055845 3.729373 3.106758 3.954251 4.069813 8 C 3.737169 5.081621 3.986632 3.110855 4.092783 9 C 4.626091 5.229388 4.298648 3.909529 4.663271 10 H 6.054421 5.048908 4.531370 5.117435 5.363587 11 H 5.062085 6.075485 5.150861 4.531610 5.384239 12 H 3.676581 5.915186 4.765314 3.391023 4.600191 13 H 5.881599 3.653680 3.372712 4.725704 4.564365 14 C 4.646703 5.361031 4.373372 3.921498 4.695142 15 H 4.323959 5.385029 4.371596 3.709735 4.500646 16 H 5.507519 6.413198 5.441346 4.893833 5.752123 17 C 5.362689 4.667941 3.944230 4.374241 4.706424 18 H 5.414572 4.365087 3.751309 4.403930 4.538412 19 H 6.408261 5.536403 4.920616 5.436798 5.763447 20 C 3.566086 2.445625 1.489407 2.384878 2.309505 21 H 4.449510 2.378542 1.876327 3.287577 2.995641 22 C 2.431432 3.544733 2.368059 1.459123 2.286303 23 H 2.424224 4.490608 3.333773 1.910208 3.052137 6 7 8 9 10 6 C 0.000000 7 C 1.477843 0.000000 8 C 2.363517 2.618541 0.000000 9 C 1.306058 2.369370 1.475193 0.000000 10 H 1.071335 2.213385 3.379826 2.100027 0.000000 11 H 2.101672 3.385814 2.211721 1.071143 2.500669 12 H 3.267660 3.691334 1.076095 2.113945 4.196947 13 H 2.108977 1.073637 3.687982 3.265974 2.385303 14 C 2.906308 2.549939 1.545799 2.529607 3.924761 15 H 3.828741 3.245894 2.147084 3.421901 4.877864 16 H 3.391124 3.303536 2.155605 2.893300 4.294070 17 C 2.523262 1.548449 2.553253 2.902744 3.378901 18 H 3.420728 2.147669 3.268209 3.838454 4.250823 19 H 2.876547 2.167156 3.286423 3.363919 3.509227 20 C 2.564957 1.760487 2.671120 2.934636 3.350081 21 H 2.256053 1.556730 3.280773 3.044581 2.734115 22 C 2.921383 2.652800 1.806529 2.583160 3.865804 23 H 3.002863 3.237095 1.494941 2.219207 3.900543 11 12 13 14 15 11 H 0.000000 12 H 2.392587 0.000000 13 H 4.194601 4.757722 0.000000 14 C 3.388255 2.202838 3.512695 0.000000 15 H 4.258843 2.555759 4.163758 1.077294 0.000000 16 H 3.528565 2.481790 4.190008 1.085419 1.756593 17 C 3.918775 3.513885 2.207430 1.572514 2.183645 18 H 4.885478 4.184059 2.552990 2.181396 2.290998 19 H 4.259126 4.167180 2.506883 2.212062 2.922489 20 C 3.886496 3.593444 2.361712 3.029481 3.267140 21 H 3.933219 4.261408 1.727794 3.659568 4.107606 22 C 3.371763 2.417695 3.563544 2.639063 2.724571 23 H 2.714964 1.687760 4.219823 2.830974 3.048034 16 17 18 19 20 16 H 0.000000 17 C 2.212154 0.000000 18 H 2.907833 1.077653 0.000000 19 H 2.362737 1.085402 1.756758 0.000000 20 C 4.058458 2.618544 2.721279 3.597723 0.000000 21 H 4.581225 2.908860 3.132398 3.675760 1.091605 22 C 3.619588 3.055171 3.314918 4.076761 1.491677 23 H 3.591842 3.611002 4.090209 4.514854 2.446728 21 22 23 21 H 0.000000 22 C 2.420107 0.000000 23 H 3.167275 1.101195 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.217994 2.255034 0.013694 2 8 0 -2.247517 -2.234038 0.019902 3 6 0 -1.734499 -1.156673 -0.055779 4 6 0 -1.708891 1.172716 -0.044809 5 8 0 -2.480882 0.008227 -0.089256 6 6 0 1.907680 -0.658762 1.294371 7 6 0 1.365260 -1.311039 0.084274 8 6 0 1.396280 1.307317 0.086391 9 6 0 1.926285 0.647164 1.294483 10 1 0 2.240971 -1.259544 2.116403 11 1 0 2.274144 1.240904 2.115345 12 1 0 1.452892 2.378087 0.177090 13 1 0 1.399508 -2.379327 0.185679 14 6 0 2.008083 0.777129 -1.230458 15 1 0 1.409751 1.131124 -2.053409 16 1 0 3.011908 1.176652 -1.334632 17 6 0 2.015740 -0.795348 -1.222873 18 1 0 1.438546 -1.159691 -2.056802 19 1 0 3.025270 -1.185840 -1.303263 20 6 0 -0.301889 -0.752483 -0.004869 21 1 0 -0.054181 -1.577944 0.665099 22 6 0 -0.317114 0.738953 0.017201 23 1 0 0.030727 1.587954 0.626163 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2731097 0.7255821 0.5638898 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 804.0384364435 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.39D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\final project\Dielsalder_react_prod_ENDO_Qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.002618 -0.000034 0.002145 Ang= 0.39 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.386306965 A.U. after 14 cycles NFock= 14 Conv=0.62D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000605055 -0.000376282 -0.001530252 2 8 0.000447489 0.000877708 -0.001677711 3 6 -0.008587319 0.001808819 0.047691798 4 6 -0.009510731 -0.000547191 0.040221490 5 8 0.001958255 -0.001234561 -0.005523521 6 6 0.002208190 0.006343693 -0.002711227 7 6 -0.006436439 -0.000704854 0.067731652 8 6 -0.001713885 -0.003777528 0.058983221 9 6 0.003054094 -0.006388890 -0.002808680 10 1 0.000098258 -0.000144132 -0.000008291 11 1 -0.000000779 -0.000048494 0.000045494 12 1 -0.002791861 -0.003923000 0.007299141 13 1 -0.002360512 0.005224540 0.008089937 14 6 0.004544554 0.005267604 -0.003377903 15 1 0.000756978 -0.001999838 -0.000020214 16 1 0.000902009 0.002500162 -0.000059590 17 6 0.006062826 -0.004361660 -0.003906770 18 1 0.000839956 0.001982689 -0.000111106 19 1 0.000734416 -0.002828243 -0.000005103 20 6 0.033472898 0.023298257 -0.040327558 21 1 -0.027820106 -0.029121392 -0.071470394 22 6 0.029517364 -0.021724106 -0.031895262 23 1 -0.025980710 0.029876698 -0.064629152 ------------------------------------------------------------------- Cartesian Forces: Max 0.071470394 RMS 0.021125546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017972926 RMS 0.005165797 Search for a saddle point. Step number 23 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 20 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.03278 -0.01187 0.00128 0.00199 0.00422 Eigenvalues --- 0.00682 0.01088 0.01342 0.01378 0.01643 Eigenvalues --- 0.01901 0.02133 0.02523 0.02639 0.02800 Eigenvalues --- 0.03084 0.03592 0.03666 0.03866 0.03988 Eigenvalues --- 0.04114 0.04383 0.04730 0.04764 0.05983 Eigenvalues --- 0.06717 0.06921 0.07841 0.08023 0.08652 Eigenvalues --- 0.11712 0.12003 0.12392 0.12502 0.12999 Eigenvalues --- 0.13465 0.15958 0.17358 0.19641 0.20299 Eigenvalues --- 0.22043 0.23763 0.24063 0.24815 0.24989 Eigenvalues --- 0.25591 0.26084 0.27293 0.28472 0.29634 Eigenvalues --- 0.30017 0.30358 0.30709 0.30939 0.31679 Eigenvalues --- 0.33863 0.34568 0.35597 0.35646 0.46042 Eigenvalues --- 0.56872 0.85434 0.866881000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R18 A59 A58 D16 A55 1 0.29519 -0.29446 -0.24119 0.23303 0.22465 R17 A56 A57 D13 D7 1 -0.21227 -0.17072 -0.16901 0.15567 0.15013 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00097 -0.01406 0.01889 -0.03278 2 R2 0.00107 0.00312 -0.06642 -0.01187 3 R3 -0.01063 0.02484 -0.00397 0.00128 4 R4 0.00566 -0.05907 -0.01301 0.00199 5 R5 -0.01344 -0.03877 0.00607 0.00422 6 R6 0.00383 0.10413 -0.00339 0.00682 7 R7 -0.00660 -0.02151 0.00826 0.01088 8 R8 -0.01153 0.00012 -0.00382 0.01342 9 R9 0.00108 -0.00094 -0.00201 0.01378 10 R10 -0.01838 -0.00151 -0.00092 0.01643 11 R11 0.00317 0.00555 0.00092 0.01901 12 R12 -0.10853 0.12528 -0.00151 0.02133 13 R13 -0.20232 -0.12331 0.00384 0.02523 14 R14 -0.00125 0.01490 0.00158 0.02639 15 R15 -0.01382 -0.00442 -0.00207 0.02800 16 R16 -0.01064 0.00077 -0.00039 0.03084 17 R17 -0.16551 -0.21227 -0.00177 0.03592 18 R18 -0.16564 0.29519 0.00013 0.03666 19 R19 0.00109 0.00144 0.00071 0.03866 20 R20 -0.20769 0.13899 -0.00374 0.03988 21 R21 -0.14778 -0.05521 -0.00321 0.04114 22 R22 0.00207 0.00077 -0.00083 0.04383 23 R23 0.00168 0.00014 0.00006 0.04730 24 R24 -0.01410 0.00276 0.00282 0.04764 25 R25 0.00205 0.00034 -0.00254 0.05983 26 R26 0.00167 -0.00027 0.00138 0.06717 27 R27 -0.03031 0.01380 0.00381 0.06921 28 R28 0.03321 0.00672 0.00026 0.07841 29 R29 -0.02263 -0.05646 0.00078 0.08023 30 A1 -0.01091 -0.01046 -0.00108 0.08652 31 A2 -0.00526 0.02202 0.00016 0.11712 32 A3 0.01661 -0.00656 -0.00025 0.12003 33 A4 -0.00844 0.00909 0.00021 0.12392 34 A5 -0.00316 -0.03614 0.00050 0.12502 35 A6 0.01126 0.02153 0.00145 0.12999 36 A7 -0.00461 -0.00145 0.00072 0.13465 37 A8 -0.00572 -0.02951 0.00054 0.15958 38 A9 0.00213 0.01239 0.00189 0.17358 39 A10 0.00362 0.01695 0.00163 0.19641 40 A11 -0.02112 0.02368 0.00069 0.20299 41 A12 0.00244 0.00781 0.00036 0.22043 42 A13 0.10652 -0.01676 -0.00017 0.23763 43 A14 0.13821 0.02779 -0.00169 0.24063 44 A15 0.01396 -0.01810 0.00073 0.24815 45 A16 0.04458 0.02965 -0.00059 0.24989 46 A17 -0.14211 -0.02788 0.00104 0.25591 47 A18 -0.14569 -0.05166 0.00011 0.26084 48 A19 -0.01584 -0.02644 -0.00017 0.27293 49 A20 0.01045 -0.01511 0.00039 0.28472 50 A21 0.12344 0.01672 -0.00004 0.29634 51 A22 0.15997 -0.07138 0.00014 0.30017 52 A23 -0.00144 0.02773 0.00238 0.30358 53 A24 0.00359 -0.06797 -0.00013 0.30709 54 A25 -0.11492 0.06644 0.00010 0.30939 55 A26 -0.12765 0.11590 -0.00118 0.31679 56 A27 -0.00085 0.01972 -0.00091 0.33863 57 A28 0.00115 -0.01232 -0.00131 0.34568 58 A29 -0.00027 -0.00746 -0.00011 0.35597 59 A30 0.00454 -0.01076 -0.00010 0.35646 60 A31 0.00229 0.04963 0.00016 0.46042 61 A32 -0.01085 -0.03700 0.00033 0.56872 62 A33 -0.00226 -0.00252 0.00038 0.85434 63 A34 0.00862 -0.00585 0.00172 0.86688 64 A35 -0.00211 0.00679 0.000001000.00000 65 A36 0.00542 0.02630 0.000001000.00000 66 A37 -0.00236 0.00584 0.000001000.00000 67 A38 -0.00062 -0.03484 0.000001000.00000 68 A39 0.00524 0.00001 0.000001000.00000 69 A40 -0.00812 0.00129 0.000001000.00000 70 A41 0.00052 0.00131 0.000001000.00000 71 A42 -0.00697 -0.02778 0.000001000.00000 72 A43 -0.03120 0.04546 0.000001000.00000 73 A44 -0.01680 0.05758 0.000001000.00000 74 A45 -0.05491 -0.11006 0.000001000.00000 75 A46 0.01852 -0.03058 0.000001000.00000 76 A47 -0.04800 0.10304 0.000001000.00000 77 A48 0.01123 0.09642 0.000001000.00000 78 A49 0.03664 0.11981 0.000001000.00000 79 A50 0.07673 0.13846 0.000001000.00000 80 A51 0.02025 0.04220 0.000001000.00000 81 A52 -0.00659 -0.07243 0.000001000.00000 82 A53 -0.04351 -0.09829 0.000001000.00000 83 A54 -0.01128 0.02894 0.000001000.00000 84 A55 -0.01591 0.22465 0.000001000.00000 85 A56 -0.05010 -0.17072 0.000001000.00000 86 A57 0.00667 -0.16901 0.000001000.00000 87 A58 -0.01240 -0.24119 0.000001000.00000 88 A59 0.04141 -0.29446 0.000001000.00000 89 D1 -0.00133 0.03959 0.000001000.00000 90 D2 -0.00594 -0.01443 0.000001000.00000 91 D3 -0.19833 -0.03407 0.000001000.00000 92 D4 0.01180 0.09192 0.000001000.00000 93 D5 0.00057 -0.00451 0.000001000.00000 94 D6 -0.19335 0.02414 0.000001000.00000 95 D7 0.01677 0.15013 0.000001000.00000 96 D8 0.00554 0.05370 0.000001000.00000 97 D9 0.00771 0.03804 0.000001000.00000 98 D10 0.00344 -0.03174 0.000001000.00000 99 D11 0.17439 -0.11072 0.000001000.00000 100 D12 -0.00479 -0.01335 0.000001000.00000 101 D13 -0.01146 0.15567 0.000001000.00000 102 D14 0.17951 -0.03336 0.000001000.00000 103 D15 0.00033 0.06401 0.000001000.00000 104 D16 -0.00634 0.23303 0.000001000.00000 105 D17 -0.00112 -0.00404 0.000001000.00000 106 D18 -0.00439 -0.00560 0.000001000.00000 107 D19 0.10144 0.03321 0.000001000.00000 108 D20 0.06021 0.03277 0.000001000.00000 109 D21 0.00041 -0.01329 0.000001000.00000 110 D22 -0.00287 -0.01485 0.000001000.00000 111 D23 0.10297 0.02396 0.000001000.00000 112 D24 0.06174 0.02352 0.000001000.00000 113 D25 0.00014 0.00052 0.000001000.00000 114 D26 0.00128 -0.00198 0.000001000.00000 115 D27 -0.00142 0.01029 0.000001000.00000 116 D28 -0.00029 0.00778 0.000001000.00000 117 D29 -0.00227 0.02211 0.000001000.00000 118 D30 -0.01036 0.00334 0.000001000.00000 119 D31 -0.00926 0.01817 0.000001000.00000 120 D32 0.01295 -0.00192 0.000001000.00000 121 D33 0.00486 -0.02069 0.000001000.00000 122 D34 0.00596 -0.00586 0.000001000.00000 123 D35 0.04366 -0.00991 0.000001000.00000 124 D36 0.03557 -0.02868 0.000001000.00000 125 D37 0.03666 -0.01385 0.000001000.00000 126 D38 0.07569 0.01641 0.000001000.00000 127 D39 0.06761 -0.00236 0.000001000.00000 128 D40 0.06870 0.01247 0.000001000.00000 129 D41 0.13406 0.03866 0.000001000.00000 130 D42 -0.09952 -0.06518 0.000001000.00000 131 D43 -0.06951 0.00971 0.000001000.00000 132 D44 0.19205 0.07186 0.000001000.00000 133 D45 -0.04153 -0.03198 0.000001000.00000 134 D46 -0.01152 0.04291 0.000001000.00000 135 D47 0.14677 0.04934 0.000001000.00000 136 D48 -0.08681 -0.05449 0.000001000.00000 137 D49 -0.05680 0.02039 0.000001000.00000 138 D50 -0.00982 -0.06160 0.000001000.00000 139 D51 -0.06312 -0.05711 0.000001000.00000 140 D52 0.00111 -0.04287 0.000001000.00000 141 D53 0.00000 -0.04038 0.000001000.00000 142 D54 -0.00586 -0.04039 0.000001000.00000 143 D55 -0.00697 -0.03789 0.000001000.00000 144 D56 -0.06634 0.04055 0.000001000.00000 145 D57 -0.06745 0.04305 0.000001000.00000 146 D58 -0.01348 0.03873 0.000001000.00000 147 D59 -0.01460 0.04123 0.000001000.00000 148 D60 0.00753 0.01901 0.000001000.00000 149 D61 0.00867 0.03778 0.000001000.00000 150 D62 0.00071 0.05473 0.000001000.00000 151 D63 -0.00677 -0.00680 0.000001000.00000 152 D64 -0.00564 0.01197 0.000001000.00000 153 D65 -0.01359 0.02892 0.000001000.00000 154 D66 -0.07684 -0.03174 0.000001000.00000 155 D67 -0.07571 -0.01298 0.000001000.00000 156 D68 -0.08366 0.00397 0.000001000.00000 157 D69 -0.15573 0.02043 0.000001000.00000 158 D70 -0.15459 0.03920 0.000001000.00000 159 D71 -0.16255 0.05615 0.000001000.00000 160 D72 -0.12025 0.09487 0.000001000.00000 161 D73 0.05891 -0.00322 0.000001000.00000 162 D74 0.11574 -0.13649 0.000001000.00000 163 D75 -0.17538 0.14985 0.000001000.00000 164 D76 0.00379 0.05176 0.000001000.00000 165 D77 0.06062 -0.08150 0.000001000.00000 166 D78 -0.10498 0.11184 0.000001000.00000 167 D79 0.07419 0.01375 0.000001000.00000 168 D80 0.13102 -0.11951 0.000001000.00000 169 D81 0.01104 -0.11820 0.000001000.00000 170 D82 0.13523 -0.11773 0.000001000.00000 171 D83 0.00160 -0.06205 0.000001000.00000 172 D84 0.00509 -0.03926 0.000001000.00000 173 D85 0.00404 -0.03680 0.000001000.00000 174 D86 -0.00263 -0.02268 0.000001000.00000 175 D87 0.00086 0.00011 0.000001000.00000 176 D88 -0.00020 0.00257 0.000001000.00000 177 D89 -0.00414 -0.02001 0.000001000.00000 178 D90 -0.00065 0.00277 0.000001000.00000 179 D91 -0.00170 0.00524 0.000001000.00000 180 D92 0.10229 0.03002 0.000001000.00000 181 D93 0.10372 0.02207 0.000001000.00000 182 D94 -0.00337 -0.07215 0.000001000.00000 183 D95 -0.11342 -0.01327 0.000001000.00000 184 D96 0.11545 -0.05373 0.000001000.00000 185 D97 0.00539 0.00515 0.000001000.00000 186 D98 -0.12065 0.02514 0.000001000.00000 187 D99 -0.13385 0.02583 0.000001000.00000 188 D100 0.10518 -0.04211 0.000001000.00000 189 D101 0.12179 -0.04483 0.000001000.00000 190 D102 0.00148 0.10725 0.000001000.00000 191 D103 -0.01098 0.12985 0.000001000.00000 192 D104 0.01590 0.12004 0.000001000.00000 193 D105 0.00344 0.14265 0.000001000.00000 194 D106 -0.12619 0.08190 0.000001000.00000 195 D107 -0.12821 0.05318 0.000001000.00000 RFO step: Lambda0=8.621681584D-03 Lambda=-7.48729421D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.374 Iteration 1 RMS(Cart)= 0.01901202 RMS(Int)= 0.00110061 Iteration 2 RMS(Cart)= 0.00084309 RMS(Int)= 0.00075707 Iteration 3 RMS(Cart)= 0.00000092 RMS(Int)= 0.00075707 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26296 0.00027 0.00000 -0.00060 -0.00060 2.26236 R2 2.25949 0.00085 0.00000 -0.00382 -0.00382 2.25567 R3 2.61521 0.00013 0.00000 -0.01010 -0.01005 2.60515 R4 2.81457 0.00219 0.00000 0.03634 0.03629 2.85086 R5 2.64155 -0.00143 0.00000 0.00744 0.00751 2.64906 R6 2.75734 0.00306 0.00000 -0.00823 -0.00822 2.74912 R7 2.79272 0.00121 0.00000 0.00877 0.00877 2.80149 R8 2.46809 0.00087 0.00000 0.00099 0.00114 2.46923 R9 2.02453 -0.00003 0.00000 0.00038 0.00038 2.02490 R10 2.02888 0.00071 0.00000 0.00076 0.00021 2.02909 R11 2.92614 0.00022 0.00000 0.00095 0.00081 2.92695 R12 3.32684 -0.00834 0.00000 -0.09448 -0.09702 3.22982 R13 2.94179 0.01797 0.00000 0.12574 0.12467 3.06646 R14 2.78771 0.00071 0.00000 -0.00045 -0.00032 2.78739 R15 2.03352 -0.00074 0.00000 -0.00043 -0.00036 2.03317 R16 2.92114 0.00049 0.00000 0.00116 0.00117 2.92231 R17 3.41384 -0.00681 0.00000 0.01358 0.01374 3.42758 R18 2.82503 0.01721 0.00000 0.00824 0.00833 2.83336 R19 2.02417 -0.00001 0.00000 -0.00036 -0.00036 2.02381 R20 3.18940 0.01065 0.00000 0.01812 0.01837 3.20777 R21 3.26506 0.01130 0.00000 0.07566 0.07642 3.34148 R22 2.03579 0.00009 0.00000 0.00052 0.00052 2.03631 R23 2.05114 -0.00021 0.00000 -0.00049 -0.00049 2.05065 R24 2.97162 0.00041 0.00000 0.00231 0.00214 2.97376 R25 2.03647 0.00007 0.00000 0.00101 0.00101 2.03748 R26 2.05111 -0.00027 0.00000 -0.00118 -0.00118 2.04994 R27 2.06284 0.00006 0.00000 -0.00553 -0.00112 2.06172 R28 2.81886 0.00040 0.00000 0.00016 0.00016 2.81902 R29 2.08096 -0.00305 0.00000 0.00070 0.00029 2.08125 A1 2.12773 0.00053 0.00000 0.00464 0.00460 2.13232 A2 2.28506 -0.00102 0.00000 -0.01095 -0.01094 2.27412 A3 1.86624 0.00030 0.00000 0.00412 0.00388 1.87012 A4 2.11728 0.00066 0.00000 -0.00223 -0.00223 2.11505 A5 2.30786 -0.00086 0.00000 0.00573 0.00574 2.31360 A6 1.85509 0.00009 0.00000 -0.00261 -0.00270 1.85239 A7 1.98515 0.00050 0.00000 0.00151 0.00145 1.98660 A8 2.03379 -0.00096 0.00000 0.00126 0.00094 2.03472 A9 2.08858 0.00064 0.00000 0.00053 0.00069 2.08927 A10 2.16063 0.00030 0.00000 -0.00185 -0.00170 2.15893 A11 1.92850 -0.00035 0.00000 -0.00866 -0.00825 1.92025 A12 1.97148 -0.00058 0.00000 -0.00624 -0.00605 1.96543 A13 1.82245 0.00006 0.00000 0.00595 0.00557 1.82802 A14 1.67582 -0.00533 0.00000 -0.03450 -0.03369 1.64213 A15 1.97981 0.00094 0.00000 0.00793 0.00740 1.98722 A16 1.92910 -0.00405 0.00000 -0.02501 -0.02619 1.90291 A17 1.82286 0.00393 0.00000 0.02668 0.02791 1.85077 A18 2.42660 0.00655 0.00000 0.04886 0.04727 2.47388 A19 1.93624 -0.00029 0.00000 0.00689 0.00692 1.94316 A20 1.98445 -0.00033 0.00000 0.00135 0.00141 1.98587 A21 1.80424 0.00006 0.00000 -0.00477 -0.00507 1.79917 A22 1.68756 -0.00487 0.00000 -0.00672 -0.00683 1.68073 A23 1.97389 0.00111 0.00000 -0.00304 -0.00309 1.97080 A24 1.94570 -0.00371 0.00000 0.00065 0.00068 1.94638 A25 1.80785 0.00307 0.00000 -0.00189 -0.00170 1.80615 A26 2.39426 0.00529 0.00000 -0.00160 -0.00167 2.39259 A27 2.02892 -0.00167 0.00000 -0.01080 -0.01100 2.01792 A28 2.16390 0.00085 0.00000 0.00615 0.00624 2.17014 A29 2.09003 0.00079 0.00000 0.00451 0.00460 2.09463 A30 1.89467 -0.00024 0.00000 0.00129 0.00128 1.89594 A31 1.89816 0.00101 0.00000 -0.00643 -0.00640 1.89176 A32 1.91856 -0.00072 0.00000 0.00385 0.00379 1.92235 A33 1.89588 -0.00012 0.00000 -0.00050 -0.00051 1.89536 A34 1.91238 -0.00113 0.00000 -0.00191 -0.00207 1.91030 A35 1.94339 0.00118 0.00000 0.00359 0.00379 1.94718 A36 1.91246 -0.00128 0.00000 -0.01222 -0.01256 1.89990 A37 1.89194 -0.00048 0.00000 -0.00389 -0.00387 1.88807 A38 1.91073 0.00165 0.00000 0.01701 0.01709 1.92782 A39 1.90894 -0.00083 0.00000 -0.00445 -0.00475 1.90419 A40 1.94328 0.00109 0.00000 0.00442 0.00487 1.94815 A41 1.89570 -0.00019 0.00000 -0.00101 -0.00105 1.89465 A42 2.54366 0.00102 0.00000 0.00826 0.00654 2.55019 A43 1.60484 -0.00436 0.00000 -0.04262 -0.04086 1.56397 A44 1.83591 -0.00058 0.00000 -0.01810 -0.01805 1.81787 A45 1.06342 0.01204 0.00000 0.09870 0.09979 1.16321 A46 1.90301 -0.00015 0.00000 0.01173 0.01192 1.91493 A47 3.44075 -0.00494 0.00000 -0.06072 -0.05891 3.38184 A48 2.47531 -0.00856 0.00000 -0.07036 -0.07289 2.40242 A49 1.41847 -0.01252 0.00000 -0.10602 -0.10535 1.31312 A50 1.95127 -0.01643 0.00000 -0.13177 -0.13066 1.82061 A51 2.51969 0.00013 0.00000 -0.00618 -0.00587 2.51382 A52 1.88214 -0.00026 0.00000 0.01571 0.01566 1.89779 A53 1.66655 -0.00489 0.00000 0.00445 0.00483 1.67138 A54 1.88121 0.00001 0.00000 -0.00985 -0.01026 1.87095 A55 0.97238 0.01096 0.00000 -0.00124 -0.00125 0.97113 A56 3.54868 -0.00515 0.00000 0.02016 0.02049 3.56917 A57 2.58613 -0.00734 0.00000 0.00410 0.00431 2.59043 A58 1.51490 -0.01090 0.00000 0.00386 0.00405 1.51895 A59 2.07141 -0.01516 0.00000 -0.00329 -0.00302 2.06839 D1 3.03663 0.00058 0.00000 -0.00436 -0.00468 3.03196 D2 -0.01703 0.00266 0.00000 0.01933 0.01907 0.00204 D3 0.07392 0.01115 0.00000 0.07051 0.07172 0.14564 D4 -0.54651 -0.00819 0.00000 -0.07113 -0.07315 -0.61966 D5 -3.02182 0.00037 0.00000 -0.00077 -0.00026 -3.02208 D6 3.11669 0.00893 0.00000 0.04510 0.04655 -3.11995 D7 2.49626 -0.01040 0.00000 -0.09655 -0.09832 2.39794 D8 0.02095 -0.00184 0.00000 -0.02618 -0.02543 -0.00448 D9 -3.06328 -0.00092 0.00000 -0.01499 -0.01490 -3.07818 D10 0.00543 -0.00232 0.00000 -0.00382 -0.00403 0.00140 D11 -0.09838 -0.00973 0.00000 -0.02454 -0.02441 -0.12279 D12 3.06600 -0.00052 0.00000 -0.00084 -0.00076 3.06524 D13 0.47987 0.00682 0.00000 -0.00494 -0.00507 0.47480 D14 3.12732 -0.00822 0.00000 -0.03689 -0.03648 3.09084 D15 0.00852 0.00099 0.00000 -0.01319 -0.01284 -0.00432 D16 -2.57760 0.00833 0.00000 -0.01729 -0.01714 -2.59475 D17 3.13727 0.00384 0.00000 0.01813 0.01826 -3.12765 D18 0.89844 0.00333 0.00000 0.01968 0.01994 0.91838 D19 -1.07143 -0.00107 0.00000 -0.01228 -0.01341 -1.08485 D20 -1.72603 -0.00004 0.00000 -0.00915 -0.00763 -1.73366 D21 -0.02432 0.00263 0.00000 0.01463 0.01463 -0.00970 D22 -2.26315 0.00212 0.00000 0.01617 0.01630 -2.24685 D23 2.05016 -0.00228 0.00000 -0.01579 -0.01705 2.03311 D24 1.39556 -0.00125 0.00000 -0.01265 -0.01127 1.38429 D25 0.00492 -0.00003 0.00000 -0.00133 -0.00126 0.00367 D26 3.11868 -0.00145 0.00000 -0.00727 -0.00735 3.11133 D27 -3.11576 0.00123 0.00000 0.00230 0.00251 -3.11325 D28 -0.00200 -0.00019 0.00000 -0.00363 -0.00359 -0.00558 D29 -0.85958 -0.00327 0.00000 -0.02398 -0.02416 -0.88374 D30 -2.94173 -0.00124 0.00000 -0.00918 -0.00904 -2.95078 D31 1.27628 -0.00167 0.00000 -0.01538 -0.01528 1.26100 D32 -3.07144 -0.00309 0.00000 -0.01340 -0.01385 -3.08529 D33 1.12960 -0.00106 0.00000 0.00140 0.00126 1.13086 D34 -0.93558 -0.00149 0.00000 -0.00480 -0.00497 -0.94055 D35 1.11004 -0.00123 0.00000 -0.00466 -0.00437 1.10567 D36 -0.97211 0.00080 0.00000 0.01013 0.01074 -0.96137 D37 -3.03728 0.00037 0.00000 0.00394 0.00451 -3.03278 D38 1.43407 -0.00574 0.00000 -0.03443 -0.03567 1.39840 D39 -0.64808 -0.00371 0.00000 -0.01964 -0.02056 -0.66864 D40 -2.71325 -0.00414 0.00000 -0.02583 -0.02679 -2.74004 D41 -2.14253 -0.00935 0.00000 -0.06575 -0.06564 -2.20817 D42 -1.41530 0.00890 0.00000 0.06312 0.06211 -1.35320 D43 0.95226 0.00165 0.00000 0.00661 0.00808 0.96034 D44 -0.06845 -0.01175 0.00000 -0.08507 -0.08504 -0.15349 D45 0.65877 0.00650 0.00000 0.04380 0.04271 0.70148 D46 3.02633 -0.00075 0.00000 -0.01271 -0.01132 3.01502 D47 2.06683 -0.01043 0.00000 -0.07295 -0.07388 1.99295 D48 2.79405 0.00782 0.00000 0.05592 0.05387 2.84792 D49 -1.12158 0.00056 0.00000 -0.00060 -0.00016 -1.12173 D50 1.84692 0.00696 0.00000 0.05315 0.05183 1.89875 D51 -0.52716 0.00877 0.00000 0.06110 0.06118 -0.46598 D52 -3.14077 -0.00397 0.00000 -0.00859 -0.00878 3.13363 D53 0.02740 -0.00262 0.00000 -0.00296 -0.00302 0.02439 D54 -0.89272 -0.00298 0.00000 -0.00565 -0.00579 -0.89850 D55 2.27546 -0.00163 0.00000 -0.00002 -0.00002 2.27544 D56 1.05495 0.00051 0.00000 -0.00999 -0.01004 1.04490 D57 -2.06006 0.00187 0.00000 -0.00436 -0.00428 -2.06434 D58 1.70955 -0.00072 0.00000 -0.01375 -0.01395 1.69559 D59 -1.40546 0.00064 0.00000 -0.00812 -0.00819 -1.41365 D60 2.90694 0.00105 0.00000 0.00109 0.00103 2.90797 D61 -1.31639 0.00133 0.00000 -0.00239 -0.00244 -1.31884 D62 0.81539 0.00299 0.00000 0.00033 0.00051 0.81591 D63 -1.14750 0.00132 0.00000 0.00923 0.00925 -1.13826 D64 0.91235 0.00161 0.00000 0.00575 0.00577 0.91812 D65 3.04413 0.00327 0.00000 0.00848 0.00873 3.05286 D66 0.96148 -0.00062 0.00000 0.00718 0.00734 0.96881 D67 3.02133 -0.00033 0.00000 0.00369 0.00387 3.02519 D68 -1.13007 0.00133 0.00000 0.00642 0.00682 -1.12325 D69 0.61408 0.00388 0.00000 0.01538 0.01543 0.62951 D70 2.67393 0.00417 0.00000 0.01189 0.01196 2.68589 D71 -1.47747 0.00583 0.00000 0.01462 0.01491 -1.46256 D72 2.17612 0.00773 0.00000 0.02065 0.02058 2.19670 D73 -0.98826 -0.00148 0.00000 -0.00285 -0.00267 -0.99093 D74 1.45731 -0.00832 0.00000 -0.00598 -0.00582 1.45148 D75 0.09516 0.00988 0.00000 0.01498 0.01503 0.11019 D76 -3.06922 0.00067 0.00000 -0.00853 -0.00822 -3.07743 D77 -0.62365 -0.00618 0.00000 -0.01166 -0.01138 -0.63502 D78 -2.03276 0.00863 0.00000 0.01944 0.01941 -2.01335 D79 1.08605 -0.00058 0.00000 -0.00406 -0.00384 1.08221 D80 -2.75157 -0.00742 0.00000 -0.00719 -0.00699 -2.75857 D81 -1.80264 -0.00650 0.00000 -0.00142 -0.00112 -1.80377 D82 0.57489 -0.00848 0.00000 -0.01216 -0.01188 0.56301 D83 0.03148 0.00037 0.00000 0.01813 0.01807 0.04955 D84 2.10314 -0.00146 0.00000 0.00345 0.00329 2.10642 D85 -2.08486 -0.00156 0.00000 0.00208 0.00193 -2.08293 D86 -2.04927 0.00180 0.00000 0.01537 0.01547 -2.03380 D87 0.02239 -0.00004 0.00000 0.00070 0.00068 0.02307 D88 2.11758 -0.00013 0.00000 -0.00068 -0.00068 2.11691 D89 2.13618 0.00193 0.00000 0.01496 0.01505 2.15123 D90 -2.07535 0.00009 0.00000 0.00029 0.00027 -2.07508 D91 0.01984 0.00000 0.00000 -0.00109 -0.00109 0.01875 D92 2.75778 -0.00762 0.00000 -0.05300 -0.05039 2.70739 D93 2.36402 -0.00772 0.00000 -0.04903 -0.04896 2.31506 D94 -0.01802 0.00052 0.00000 0.02419 0.02340 0.00538 D95 3.13751 0.00616 0.00000 0.03876 0.03800 -3.10767 D96 -3.13231 -0.00593 0.00000 -0.01845 -0.01938 3.13150 D97 0.02322 -0.00030 0.00000 -0.00388 -0.00478 0.01845 D98 -2.87471 0.00858 0.00000 0.04241 0.04154 -2.83317 D99 -2.73199 0.00945 0.00000 0.04572 0.04453 -2.68746 D100 2.86120 -0.00823 0.00000 -0.03577 -0.03475 2.82646 D101 2.72654 -0.00939 0.00000 -0.04125 -0.04042 2.68612 D102 -0.01147 -0.00073 0.00000 -0.03184 -0.03070 -0.04217 D103 -0.08433 0.00001 0.00000 -0.03480 -0.03361 -0.11794 D104 0.05650 -0.00166 0.00000 -0.04053 -0.03965 0.01684 D105 -0.01637 -0.00092 0.00000 -0.04349 -0.04256 -0.05893 D106 -2.74596 0.00739 0.00000 0.01649 0.01623 -2.72973 D107 -2.33994 0.00655 0.00000 0.02004 0.01960 -2.32034 Item Value Threshold Converged? Maximum Force 0.017973 0.000450 NO RMS Force 0.005166 0.000300 NO Maximum Displacement 0.168584 0.001800 NO RMS Displacement 0.019082 0.001200 NO Predicted change in Energy=-2.469005D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.079047 0.913160 -0.804444 2 8 0 0.185652 5.399293 -0.735050 3 6 0 0.641632 4.305184 -0.594304 4 6 0 0.607292 1.976593 -0.651683 5 8 0 -0.128795 3.168070 -0.712271 6 6 0 4.442826 3.688474 -1.312264 7 6 0 3.696333 4.346154 -0.213191 8 6 0 3.680537 1.738482 -0.232361 9 6 0 4.438123 2.381860 -1.322236 10 1 0 4.930225 4.286912 -2.055567 11 1 0 4.913139 1.781718 -2.071321 12 1 0 3.715734 0.666046 -0.311213 13 1 0 3.757822 5.413376 -0.314165 14 6 0 4.058041 2.251425 1.176821 15 1 0 3.311679 1.914406 1.877191 16 1 0 5.013553 1.818269 1.454211 17 6 0 4.111824 3.824131 1.184620 18 1 0 3.404220 4.197801 1.907225 19 1 0 5.098986 4.189004 1.447543 20 6 0 2.073735 3.857843 -0.436585 21 1 0 2.387334 4.644292 -1.124672 22 6 0 1.997066 2.368547 -0.474875 23 1 0 2.423862 1.510600 -1.017780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.487936 0.000000 3 C 3.444777 1.193650 0.000000 4 C 1.197192 3.449581 2.329552 0.000000 5 O 2.266343 2.253387 1.378588 1.401825 0.000000 6 C 5.196423 4.624242 3.917253 4.251849 4.640100 7 C 5.021931 3.702205 3.078656 3.917814 4.033431 8 C 3.738872 5.086104 3.994234 3.110845 4.096955 9 C 4.628901 5.247209 4.317685 3.910133 4.674069 10 H 6.039987 5.048974 4.530746 5.098648 5.352564 11 H 5.072259 6.100951 5.176411 4.538024 5.402785 12 H 3.678292 5.919860 4.772166 3.390555 4.604495 13 H 5.833155 3.596907 3.319217 4.674530 4.506182 14 C 4.642064 5.344130 4.361956 3.914924 4.683856 15 H 4.317820 5.360997 4.353534 3.703077 4.484847 16 H 5.501826 6.397283 5.430916 4.886203 5.741023 17 C 5.356624 4.645546 3.929150 4.366595 4.691638 18 H 5.403591 4.334096 3.728414 4.393698 4.517112 19 H 6.403310 5.510841 4.904145 5.429256 5.747764 20 C 3.575648 2.455608 1.508612 2.394958 2.324420 21 H 4.399100 2.359923 1.855737 3.241741 2.946220 22 C 2.430136 3.540386 2.366860 1.454771 2.283610 23 H 2.429116 4.495715 3.341463 1.910785 3.058856 6 7 8 9 10 6 C 0.000000 7 C 1.482483 0.000000 8 C 2.355790 2.607791 0.000000 9 C 1.306661 2.374591 1.475025 0.000000 10 H 1.071533 2.218186 3.373469 2.099801 0.000000 11 H 2.105488 3.392579 2.214261 1.070952 2.505301 12 H 3.265860 3.681465 1.075907 2.118497 4.198622 13 H 2.107301 1.073750 3.676617 3.266360 2.382421 14 C 2.899779 2.539854 1.546420 2.531158 3.918194 15 H 3.820921 3.229715 2.148770 3.423991 4.869811 16 H 3.387740 3.302348 2.151237 2.890918 4.291815 17 C 2.522379 1.548876 2.558081 2.910489 3.373834 18 H 3.420998 2.145577 3.271457 3.846558 4.247393 19 H 2.880558 2.179488 3.292284 3.372564 3.508539 20 C 2.531421 1.709145 2.667435 2.924590 3.311305 21 H 2.274605 1.622703 3.303381 3.059962 2.731407 22 C 2.902615 2.620481 1.813800 2.583981 3.844754 23 H 2.984304 3.210438 1.499348 2.215634 3.881593 11 12 13 14 15 11 H 0.000000 12 H 2.403432 0.000000 13 H 4.196581 4.747517 0.000000 14 C 3.391496 2.201101 3.508719 0.000000 15 H 4.262983 2.551621 4.152575 1.077569 0.000000 16 H 3.527150 2.475615 4.198667 1.085160 1.756282 17 C 3.926157 3.516804 2.213001 1.573646 2.183332 18 H 4.893170 4.182320 2.556800 2.179301 2.285467 19 H 4.267548 4.173469 2.530104 2.216093 2.924527 20 C 3.878771 3.591579 2.295826 3.020120 3.265426 21 H 3.933213 4.272331 1.768233 3.716713 4.161476 22 C 3.375869 2.424689 3.520948 2.643755 2.732520 23 H 2.716607 1.697481 4.184039 2.834720 3.054854 16 17 18 19 20 16 H 0.000000 17 C 2.215689 0.000000 18 H 2.908152 1.078188 0.000000 19 H 2.372283 1.084780 1.756022 0.000000 20 C 4.046912 2.604467 2.716469 3.579350 0.000000 21 H 4.640482 2.996559 3.228903 3.765188 1.091014 22 C 3.622619 3.056936 3.316724 4.078194 1.491759 23 H 3.593312 3.612784 4.091186 4.517516 2.443343 21 22 23 21 H 0.000000 22 C 2.398659 0.000000 23 H 3.135728 1.101351 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.201050 2.265097 0.003623 2 8 0 -2.255003 -2.222493 0.017361 3 6 0 -1.740339 -1.148168 -0.058452 4 6 0 -1.695322 1.180882 -0.040935 5 8 0 -2.475729 0.017445 -0.090841 6 6 0 1.902440 -0.650513 1.293353 7 6 0 1.330696 -1.304047 0.091788 8 6 0 1.411137 1.302419 0.070888 9 6 0 1.945845 0.655391 1.283794 10 1 0 2.232212 -1.250282 2.117800 11 1 0 2.308066 1.253765 2.094771 12 1 0 1.473113 2.374354 0.139364 13 1 0 1.333310 -2.370469 0.216987 14 6 0 2.004574 0.747721 -1.244998 15 1 0 1.402552 1.096249 -2.067951 16 1 0 3.009261 1.141317 -1.360149 17 6 0 1.998986 -0.825733 -1.221080 18 1 0 1.411872 -1.189122 -2.049171 19 1 0 3.001973 -1.230319 -1.305198 20 6 0 -0.286404 -0.754653 0.025992 21 1 0 -0.125441 -1.537318 0.768850 22 6 0 -0.311744 0.736887 0.029360 23 1 0 0.048126 1.590310 0.625294 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2743291 0.7281790 0.5659368 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 804.8355148632 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.40D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\final project\Dielsalder_react_prod_ENDO_Qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.003958 -0.000930 0.003189 Ang= 0.59 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.409993810 A.U. after 14 cycles NFock= 14 Conv=0.37D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000727824 0.000335808 -0.002004343 2 8 0.000066116 0.001201379 -0.000902179 3 6 -0.007798786 0.002060187 0.049050036 4 6 -0.009506852 -0.000228597 0.040584215 5 8 0.001784978 -0.001336878 -0.005283726 6 6 0.003020192 0.005713921 -0.003004926 7 6 -0.011668714 0.001854387 0.067924431 8 6 -0.002484321 -0.004374176 0.057196342 9 6 0.002661295 -0.004617240 -0.002194317 10 1 0.000261270 -0.000119081 0.000137017 11 1 0.000156199 -0.000096708 0.000200780 12 1 -0.003046294 -0.003869103 0.006694849 13 1 -0.000537348 0.005194820 0.009060442 14 6 0.004168784 0.005018616 -0.002662335 15 1 0.000854873 -0.002346798 -0.000169060 16 1 0.001160247 0.002572812 0.000151531 17 6 0.005139649 -0.005462010 -0.004828132 18 1 0.000852012 0.002104630 0.000152682 19 1 0.000792059 -0.002973837 -0.000623618 20 6 0.036676399 0.025728523 -0.048157122 21 1 -0.027387690 -0.033127419 -0.068643565 22 6 0.027391150 -0.023096589 -0.031032703 23 1 -0.023283042 0.029863351 -0.061646300 ------------------------------------------------------------------- Cartesian Forces: Max 0.068643565 RMS 0.021225532 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016549333 RMS 0.005119994 Search for a saddle point. Step number 24 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.02879 -0.00555 0.00125 0.00212 0.00434 Eigenvalues --- 0.00778 0.01140 0.01356 0.01378 0.01655 Eigenvalues --- 0.01901 0.02144 0.02593 0.02646 0.02805 Eigenvalues --- 0.03095 0.03588 0.03647 0.03858 0.04013 Eigenvalues --- 0.04158 0.04383 0.04744 0.04759 0.06056 Eigenvalues --- 0.06713 0.07029 0.07841 0.08027 0.08675 Eigenvalues --- 0.11798 0.12000 0.12391 0.12490 0.13004 Eigenvalues --- 0.13518 0.15978 0.17374 0.19634 0.20169 Eigenvalues --- 0.22047 0.23644 0.24064 0.24845 0.24995 Eigenvalues --- 0.25610 0.26079 0.27253 0.28479 0.29637 Eigenvalues --- 0.30017 0.30342 0.30709 0.30934 0.31668 Eigenvalues --- 0.33864 0.34558 0.35597 0.35646 0.46027 Eigenvalues --- 0.56872 0.85453 0.866921000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: A59 R18 A58 A55 D16 1 0.32466 -0.32223 0.26720 -0.24602 -0.24160 R17 D75 A57 A56 D13 1 0.23420 -0.17834 0.17595 0.17239 -0.16600 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00013 0.01598 -0.03590 -0.02879 2 R2 -0.00015 0.00048 -0.05492 -0.00555 3 R3 -0.01268 -0.01468 -0.00485 0.00125 4 R4 0.00704 0.03200 -0.01674 0.00212 5 R5 -0.01516 0.03580 0.00873 0.00434 6 R6 0.00232 -0.10736 0.00735 0.00778 7 R7 -0.00871 0.01750 0.01362 0.01140 8 R8 -0.01647 0.00049 0.00132 0.01356 9 R9 -0.00014 0.00064 -0.00213 0.01378 10 R10 -0.01968 0.00276 0.00335 0.01655 11 R11 0.00274 -0.00816 0.00050 0.01901 12 R12 -0.09809 -0.05353 0.00073 0.02144 13 R13 -0.19913 0.03535 0.00605 0.02593 14 R14 -0.00606 -0.01504 0.00372 0.02646 15 R15 -0.01565 0.00383 -0.00375 0.02805 16 R16 -0.01138 -0.00202 0.00148 0.03095 17 R17 -0.15772 0.23420 -0.00140 0.03588 18 R18 -0.16349 -0.32223 0.00047 0.03647 19 R19 -0.00014 -0.00124 0.00085 0.03858 20 R20 -0.20071 -0.15751 -0.00349 0.04013 21 R21 -0.13340 0.01650 -0.00526 0.04158 22 R22 -0.00027 -0.00154 -0.00150 0.04383 23 R23 -0.00022 0.00059 -0.00002 0.04744 24 R24 -0.01271 -0.00608 -0.00275 0.04759 25 R25 -0.00026 -0.00097 -0.00283 0.06056 26 R26 -0.00022 0.00082 0.00108 0.06713 27 R27 -0.03129 -0.00695 0.00456 0.07029 28 R28 0.04358 -0.01053 0.00022 0.07841 29 R29 -0.01849 0.05554 0.00091 0.08027 30 A1 -0.00888 0.00807 -0.00119 0.08675 31 A2 -0.00873 -0.01166 0.00006 0.11798 32 A3 0.01769 -0.00101 -0.00017 0.12000 33 A4 -0.00574 -0.00784 0.00012 0.12391 34 A5 -0.00528 0.03424 0.00039 0.12490 35 A6 0.01064 -0.02183 0.00105 0.13004 36 A7 -0.00177 0.00125 0.00058 0.13518 37 A8 -0.00375 0.03128 0.00027 0.15978 38 A9 0.00197 -0.01350 0.00121 0.17374 39 A10 0.00177 -0.01755 0.00134 0.19634 40 A11 -0.02268 -0.01660 0.00049 0.20169 41 A12 0.00591 -0.00271 0.00054 0.22047 42 A13 0.11375 0.01175 -0.00043 0.23644 43 A14 0.12822 -0.00715 -0.00125 0.24064 44 A15 0.01526 0.01227 0.00026 0.24845 45 A16 0.04597 -0.01022 0.00031 0.24995 46 A17 -0.15187 0.00612 0.00101 0.25610 47 A18 -0.14610 0.01352 0.00045 0.26079 48 A19 -0.01738 0.02612 -0.00040 0.27253 49 A20 0.01614 0.01634 0.00044 0.28479 50 A21 0.12967 -0.01559 0.00019 0.29637 51 A22 0.15494 0.07907 0.00011 0.30017 52 A23 -0.00261 -0.02515 0.00181 0.30342 53 A24 0.00082 0.06996 0.00002 0.30709 54 A25 -0.12186 -0.07386 0.00012 0.30934 55 A26 -0.13019 -0.12938 -0.00076 0.31668 56 A27 -0.00156 -0.01088 -0.00033 0.33864 57 A28 0.00068 0.00764 -0.00095 0.34558 58 A29 0.00087 0.00338 -0.00004 0.35597 59 A30 0.00482 0.01014 -0.00003 0.35646 60 A31 0.00242 -0.04880 -0.00011 0.46027 61 A32 -0.01203 0.03784 0.00020 0.56872 62 A33 -0.00207 0.00284 0.00096 0.85453 63 A34 0.00795 0.00770 0.00154 0.86692 64 A35 -0.00086 -0.01005 0.000001000.00000 65 A36 0.00440 -0.01652 0.000001000.00000 66 A37 -0.00293 -0.00337 0.000001000.00000 67 A38 0.00050 0.02298 0.000001000.00000 68 A39 0.00486 0.00235 0.000001000.00000 69 A40 -0.00746 -0.00485 0.000001000.00000 70 A41 0.00077 -0.00063 0.000001000.00000 71 A42 0.00880 0.01635 0.000001000.00000 72 A43 -0.02720 -0.01347 0.000001000.00000 73 A44 -0.02030 -0.04341 0.000001000.00000 74 A45 -0.05717 0.03974 0.000001000.00000 75 A46 0.01470 0.02728 0.000001000.00000 76 A47 -0.04749 -0.05688 0.000001000.00000 77 A48 -0.00529 -0.05399 0.000001000.00000 78 A49 0.03750 -0.04152 0.000001000.00000 79 A50 0.06689 -0.04593 0.000001000.00000 80 A51 0.02480 -0.03479 0.000001000.00000 81 A52 -0.00626 0.06462 0.000001000.00000 82 A53 -0.03806 0.10777 0.000001000.00000 83 A54 -0.01337 -0.02633 0.000001000.00000 84 A55 -0.01786 -0.24602 0.000001000.00000 85 A56 -0.04432 0.17239 0.000001000.00000 86 A57 -0.01199 0.17595 0.000001000.00000 87 A58 -0.01006 0.26720 0.000001000.00000 88 A59 0.03505 0.32466 0.000001000.00000 89 D1 -0.00509 -0.03766 0.000001000.00000 90 D2 -0.00534 0.00191 0.000001000.00000 91 D3 -0.21036 -0.01329 0.000001000.00000 92 D4 -0.00207 -0.05322 0.000001000.00000 93 D5 0.00321 0.00077 0.000001000.00000 94 D6 -0.20985 -0.05540 0.000001000.00000 95 D7 -0.00157 -0.09532 0.000001000.00000 96 D8 0.00372 -0.04134 0.000001000.00000 97 D9 0.01029 -0.02739 0.000001000.00000 98 D10 0.00471 0.03990 0.000001000.00000 99 D11 0.18176 0.13951 0.000001000.00000 100 D12 -0.00837 0.00995 0.000001000.00000 101 D13 0.00362 -0.16600 0.000001000.00000 102 D14 0.18814 0.06391 0.000001000.00000 103 D15 -0.00199 -0.06565 0.000001000.00000 104 D16 0.01000 -0.24160 0.000001000.00000 105 D17 -0.00141 -0.01213 0.000001000.00000 106 D18 -0.00804 -0.01290 0.000001000.00000 107 D19 0.10318 -0.02567 0.000001000.00000 108 D20 0.06462 -0.02242 0.000001000.00000 109 D21 -0.00144 -0.00220 0.000001000.00000 110 D22 -0.00807 -0.00298 0.000001000.00000 111 D23 0.10315 -0.01574 0.000001000.00000 112 D24 0.06459 -0.01249 0.000001000.00000 113 D25 0.00026 -0.00067 0.000001000.00000 114 D26 -0.00021 0.00405 0.000001000.00000 115 D27 0.00030 -0.01113 0.000001000.00000 116 D28 -0.00017 -0.00641 0.000001000.00000 117 D29 0.00102 -0.00114 0.000001000.00000 118 D30 -0.00559 0.00719 0.000001000.00000 119 D31 -0.00504 -0.00330 0.000001000.00000 120 D32 0.01444 0.01374 0.000001000.00000 121 D33 0.00783 0.02207 0.000001000.00000 122 D34 0.00838 0.01158 0.000001000.00000 123 D35 0.05103 0.01510 0.000001000.00000 124 D36 0.04442 0.02343 0.000001000.00000 125 D37 0.04497 0.01294 0.000001000.00000 126 D38 0.06839 -0.00091 0.000001000.00000 127 D39 0.06178 0.00742 0.000001000.00000 128 D40 0.06233 -0.00307 0.000001000.00000 129 D41 0.14598 -0.00066 0.000001000.00000 130 D42 -0.07516 0.02729 0.000001000.00000 131 D43 -0.07373 -0.01459 0.000001000.00000 132 D44 0.20169 -0.01861 0.000001000.00000 133 D45 -0.01945 0.00934 0.000001000.00000 134 D46 -0.01802 -0.03254 0.000001000.00000 135 D47 0.15527 -0.00602 0.000001000.00000 136 D48 -0.06587 0.02193 0.000001000.00000 137 D49 -0.06444 -0.01995 0.000001000.00000 138 D50 0.01217 0.02832 0.000001000.00000 139 D51 -0.03832 0.02873 0.000001000.00000 140 D52 0.00239 0.05105 0.000001000.00000 141 D53 0.00284 0.04644 0.000001000.00000 142 D54 -0.00271 0.05319 0.000001000.00000 143 D55 -0.00226 0.04858 0.000001000.00000 144 D56 -0.06552 -0.03523 0.000001000.00000 145 D57 -0.06507 -0.03984 0.000001000.00000 146 D58 -0.01563 -0.03634 0.000001000.00000 147 D59 -0.01518 -0.04095 0.000001000.00000 148 D60 0.00199 -0.02547 0.000001000.00000 149 D61 0.00353 -0.04362 0.000001000.00000 150 D62 -0.00349 -0.06381 0.000001000.00000 151 D63 -0.01050 0.00323 0.000001000.00000 152 D64 -0.00895 -0.01492 0.000001000.00000 153 D65 -0.01598 -0.03511 0.000001000.00000 154 D66 -0.08820 0.02757 0.000001000.00000 155 D67 -0.08666 0.00942 0.000001000.00000 156 D68 -0.09368 -0.01077 0.000001000.00000 157 D69 -0.15693 -0.02669 0.000001000.00000 158 D70 -0.15538 -0.04484 0.000001000.00000 159 D71 -0.16240 -0.06503 0.000001000.00000 160 D72 -0.12803 -0.12227 0.000001000.00000 161 D73 0.06055 0.00755 0.000001000.00000 162 D74 0.09867 0.14676 0.000001000.00000 163 D75 -0.18375 -0.17834 0.000001000.00000 164 D76 0.00482 -0.04852 0.000001000.00000 165 D77 0.04295 0.09070 0.000001000.00000 166 D78 -0.10657 -0.13983 0.000001000.00000 167 D79 0.08200 -0.01001 0.000001000.00000 168 D80 0.12012 0.12920 0.000001000.00000 169 D81 -0.00509 0.12621 0.000001000.00000 170 D82 0.11823 0.12573 0.000001000.00000 171 D83 0.00330 0.05272 0.000001000.00000 172 D84 0.00506 0.04055 0.000001000.00000 173 D85 0.00453 0.03826 0.000001000.00000 174 D86 -0.00019 0.01235 0.000001000.00000 175 D87 0.00157 0.00017 0.000001000.00000 176 D88 0.00104 -0.00212 0.000001000.00000 177 D89 -0.00232 0.01011 0.000001000.00000 178 D90 -0.00055 -0.00207 0.000001000.00000 179 D91 -0.00108 -0.00435 0.000001000.00000 180 D92 0.09518 -0.00002 0.000001000.00000 181 D93 0.09170 0.00027 0.000001000.00000 182 D94 -0.00108 0.06565 0.000001000.00000 183 D95 -0.11899 -0.01282 0.000001000.00000 184 D96 0.12550 0.07420 0.000001000.00000 185 D97 0.00759 -0.00426 0.000001000.00000 186 D98 -0.11919 -0.05642 0.000001000.00000 187 D99 -0.12809 -0.05769 0.000001000.00000 188 D100 0.10125 0.07317 0.000001000.00000 189 D101 0.11551 0.07637 0.000001000.00000 190 D102 -0.00133 -0.09270 0.000001000.00000 191 D103 -0.01611 -0.11752 0.000001000.00000 192 D104 0.01573 -0.09962 0.000001000.00000 193 D105 0.00096 -0.12443 0.000001000.00000 194 D106 -0.12393 -0.10168 0.000001000.00000 195 D107 -0.11729 -0.06841 0.000001000.00000 RFO step: Lambda0=2.428569154D-02 Lambda=-6.31627285D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.333 Iteration 1 RMS(Cart)= 0.02128515 RMS(Int)= 0.00089699 Iteration 2 RMS(Cart)= 0.00071339 RMS(Int)= 0.00059658 Iteration 3 RMS(Cart)= 0.00000045 RMS(Int)= 0.00059658 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26236 -0.00036 0.00000 0.00181 0.00181 2.26417 R2 2.25567 0.00118 0.00000 -0.00191 -0.00191 2.25376 R3 2.60515 0.00051 0.00000 -0.00756 -0.00750 2.59765 R4 2.85086 0.00272 0.00000 0.03249 0.03246 2.88332 R5 2.64906 -0.00097 0.00000 0.01391 0.01398 2.66304 R6 2.74912 0.00304 0.00000 -0.02688 -0.02690 2.72222 R7 2.80149 0.00135 0.00000 0.01073 0.01082 2.81231 R8 2.46923 0.00051 0.00000 0.00119 0.00128 2.47051 R9 2.02490 -0.00004 0.00000 0.00030 0.00030 2.02520 R10 2.02909 0.00044 0.00000 0.00140 0.00093 2.03003 R11 2.92695 -0.00020 0.00000 -0.00050 -0.00078 2.92617 R12 3.22982 -0.01006 0.00000 -0.09287 -0.09482 3.13499 R13 3.06646 0.01655 0.00000 0.09853 0.09806 3.16452 R14 2.78739 0.00126 0.00000 -0.00086 -0.00088 2.78651 R15 2.03317 -0.00062 0.00000 -0.00047 -0.00076 2.03241 R16 2.92231 0.00045 0.00000 -0.00003 0.00005 2.92236 R17 3.42758 -0.00678 0.00000 0.05951 0.05922 3.48681 R18 2.83336 0.01618 0.00000 -0.05009 -0.05002 2.78334 R19 2.02381 -0.00002 0.00000 -0.00042 -0.00042 2.02339 R20 3.20777 0.01024 0.00000 -0.01109 -0.01071 3.19706 R21 3.34148 0.01201 0.00000 0.07553 0.07618 3.41766 R22 2.03631 0.00003 0.00000 -0.00016 -0.00016 2.03615 R23 2.05065 0.00003 0.00000 0.00040 0.00040 2.05105 R24 2.97376 0.00041 0.00000 0.00014 -0.00015 2.97361 R25 2.03748 0.00027 0.00000 0.00113 0.00113 2.03861 R26 2.04994 -0.00043 0.00000 -0.00127 -0.00127 2.04866 R27 2.06172 0.00158 0.00000 0.00298 0.00571 2.06743 R28 2.81902 -0.00003 0.00000 -0.00555 -0.00542 2.81359 R29 2.08125 -0.00315 0.00000 0.00654 0.00718 2.08843 A1 2.13232 0.00077 0.00000 0.00671 0.00665 2.13897 A2 2.27412 -0.00050 0.00000 -0.00710 -0.00708 2.26704 A3 1.87012 -0.00048 0.00000 -0.00225 -0.00250 1.86761 A4 2.11505 0.00040 0.00000 -0.00390 -0.00392 2.11113 A5 2.31360 -0.00059 0.00000 0.01127 0.01126 2.32486 A6 1.85239 0.00011 0.00000 -0.00595 -0.00616 1.84623 A7 1.98660 0.00073 0.00000 0.00249 0.00240 1.98899 A8 2.03472 -0.00151 0.00000 0.00410 0.00393 2.03865 A9 2.08927 0.00088 0.00000 -0.00035 -0.00027 2.08900 A10 2.15893 0.00061 0.00000 -0.00380 -0.00372 2.15521 A11 1.92025 -0.00047 0.00000 -0.00884 -0.00855 1.91170 A12 1.96543 -0.00058 0.00000 -0.00614 -0.00593 1.95949 A13 1.82802 0.00027 0.00000 0.00627 0.00573 1.83375 A14 1.64213 -0.00479 0.00000 -0.02742 -0.02666 1.61547 A15 1.98722 0.00053 0.00000 0.00460 0.00415 1.99137 A16 1.90291 -0.00317 0.00000 -0.01454 -0.01537 1.88754 A17 1.85077 0.00340 0.00000 0.01946 0.02058 1.87135 A18 2.47388 0.00568 0.00000 0.03629 0.03494 2.50882 A19 1.94316 -0.00009 0.00000 0.01155 0.01159 1.95475 A20 1.98587 -0.00043 0.00000 0.00401 0.00398 1.98984 A21 1.79917 0.00011 0.00000 -0.00631 -0.00652 1.79265 A22 1.68073 -0.00450 0.00000 0.00926 0.00927 1.69000 A23 1.97080 0.00103 0.00000 -0.00505 -0.00515 1.96565 A24 1.94638 -0.00351 0.00000 0.01134 0.01116 1.95754 A25 1.80615 0.00278 0.00000 -0.01718 -0.01687 1.78929 A26 2.39259 0.00488 0.00000 -0.02865 -0.02909 2.36350 A27 2.01792 -0.00105 0.00000 -0.00706 -0.00734 2.01058 A28 2.17014 0.00059 0.00000 0.00493 0.00506 2.17520 A29 2.09463 0.00043 0.00000 0.00203 0.00216 2.09679 A30 1.89594 -0.00028 0.00000 0.00238 0.00228 1.89823 A31 1.89176 0.00132 0.00000 -0.01212 -0.01210 1.87966 A32 1.92235 -0.00123 0.00000 0.00781 0.00789 1.93024 A33 1.89536 -0.00024 0.00000 -0.00034 -0.00033 1.89504 A34 1.91030 -0.00073 0.00000 0.00121 0.00099 1.91129 A35 1.94718 0.00116 0.00000 0.00092 0.00108 1.94827 A36 1.89990 -0.00069 0.00000 -0.00905 -0.00947 1.89042 A37 1.88807 -0.00045 0.00000 -0.00324 -0.00315 1.88492 A38 1.92782 0.00114 0.00000 0.01464 0.01471 1.94253 A39 1.90419 -0.00104 0.00000 -0.00429 -0.00447 1.89973 A40 1.94815 0.00099 0.00000 0.00206 0.00245 1.95060 A41 1.89465 0.00000 0.00000 -0.00044 -0.00050 1.89414 A42 2.55019 -0.00105 0.00000 -0.00701 -0.00861 2.54159 A43 1.56397 -0.00455 0.00000 -0.03571 -0.03354 1.53043 A44 1.81787 0.00009 0.00000 -0.01631 -0.01653 1.80134 A45 1.16321 0.01207 0.00000 0.08569 0.08673 1.24993 A46 1.91493 0.00079 0.00000 0.02221 0.02242 1.93735 A47 3.38184 -0.00446 0.00000 -0.05202 -0.05007 3.33177 A48 2.40242 -0.00869 0.00000 -0.06404 -0.06598 2.33644 A49 1.31312 -0.01252 0.00000 -0.09064 -0.09017 1.22295 A50 1.82061 -0.01621 0.00000 -0.11186 -0.11073 1.70987 A51 2.51382 0.00081 0.00000 -0.00367 -0.00317 2.51064 A52 1.89779 -0.00046 0.00000 0.02179 0.02168 1.91948 A53 1.67138 -0.00366 0.00000 0.03228 0.03258 1.70396 A54 1.87095 -0.00059 0.00000 -0.01791 -0.01832 1.85263 A55 0.97113 0.01046 0.00000 -0.04703 -0.04676 0.92437 A56 3.56917 -0.00412 0.00000 0.05407 0.05427 3.62344 A57 2.59043 -0.00741 0.00000 0.02940 0.02908 2.61951 A58 1.51895 -0.01040 0.00000 0.05567 0.05609 1.57504 A59 2.06839 -0.01444 0.00000 0.05852 0.05872 2.12711 D1 3.03196 0.00094 0.00000 -0.00365 -0.00406 3.02790 D2 0.00204 0.00277 0.00000 0.01913 0.01899 0.02103 D3 0.14564 0.01154 0.00000 0.06240 0.06272 0.20836 D4 -0.61966 -0.00898 0.00000 -0.07521 -0.07653 -0.69618 D5 -3.02208 -0.00029 0.00000 -0.01117 -0.01054 -3.03262 D6 -3.11995 0.00962 0.00000 0.03836 0.03862 -3.08132 D7 2.39794 -0.01090 0.00000 -0.09925 -0.10062 2.29732 D8 -0.00448 -0.00220 0.00000 -0.03521 -0.03464 -0.03912 D9 -3.07818 -0.00083 0.00000 -0.01478 -0.01472 -3.09290 D10 0.00140 -0.00212 0.00000 0.00613 0.00599 0.00740 D11 -0.12279 -0.00983 0.00000 0.00166 0.00161 -0.12118 D12 3.06524 -0.00090 0.00000 -0.00598 -0.00609 3.05915 D13 0.47480 0.00651 0.00000 -0.03538 -0.03517 0.43964 D14 3.09084 -0.00839 0.00000 -0.02173 -0.02184 3.06900 D15 -0.00432 0.00054 0.00000 -0.02936 -0.02954 -0.03386 D16 -2.59475 0.00795 0.00000 -0.05877 -0.05862 -2.65337 D17 -3.12765 0.00311 0.00000 0.00653 0.00680 -3.12085 D18 0.91838 0.00323 0.00000 0.01244 0.01277 0.93115 D19 -1.08485 -0.00068 0.00000 -0.01131 -0.01211 -1.09696 D20 -1.73366 0.00053 0.00000 -0.00577 -0.00457 -1.73824 D21 -0.00970 0.00189 0.00000 0.00418 0.00427 -0.00543 D22 -2.24685 0.00201 0.00000 0.01009 0.01024 -2.23661 D23 2.03311 -0.00190 0.00000 -0.01366 -0.01465 2.01846 D24 1.38429 -0.00068 0.00000 -0.00812 -0.00711 1.37718 D25 0.00367 -0.00021 0.00000 -0.00374 -0.00372 -0.00005 D26 3.11133 -0.00154 0.00000 -0.00737 -0.00751 3.10383 D27 -3.11325 0.00106 0.00000 -0.00135 -0.00114 -3.11439 D28 -0.00558 -0.00027 0.00000 -0.00498 -0.00492 -0.01051 D29 -0.88374 -0.00325 0.00000 -0.01797 -0.01806 -0.90180 D30 -2.95078 -0.00137 0.00000 -0.00596 -0.00579 -2.95657 D31 1.26100 -0.00175 0.00000 -0.01194 -0.01182 1.24918 D32 -3.08529 -0.00257 0.00000 -0.00441 -0.00475 -3.09004 D33 1.13086 -0.00068 0.00000 0.00760 0.00752 1.13838 D34 -0.94055 -0.00106 0.00000 0.00162 0.00149 -0.93906 D35 1.10567 -0.00124 0.00000 -0.00220 -0.00213 1.10354 D36 -0.96137 0.00065 0.00000 0.00981 0.01014 -0.95123 D37 -3.03278 0.00027 0.00000 0.00383 0.00411 -3.02867 D38 1.39840 -0.00614 0.00000 -0.03400 -0.03488 1.36352 D39 -0.66864 -0.00425 0.00000 -0.02199 -0.02261 -0.69124 D40 -2.74004 -0.00463 0.00000 -0.02796 -0.02864 -2.76868 D41 -2.20817 -0.01022 0.00000 -0.06915 -0.06839 -2.27656 D42 -1.35320 0.00831 0.00000 0.05274 0.05172 -1.30148 D43 0.96034 0.00197 0.00000 0.00696 0.00836 0.96870 D44 -0.15349 -0.01214 0.00000 -0.08306 -0.08260 -0.23609 D45 0.70148 0.00639 0.00000 0.03883 0.03752 0.73900 D46 3.01502 0.00005 0.00000 -0.00696 -0.00585 3.00917 D47 1.99295 -0.01127 0.00000 -0.07416 -0.07418 1.91877 D48 2.84792 0.00727 0.00000 0.04774 0.04594 2.89385 D49 -1.12173 0.00092 0.00000 0.00195 0.00257 -1.11916 D50 1.89875 0.00661 0.00000 0.04488 0.04364 1.94239 D51 -0.46598 0.00896 0.00000 0.05905 0.05876 -0.40722 D52 3.13363 -0.00387 0.00000 0.00068 0.00059 3.13422 D53 0.02439 -0.00260 0.00000 0.00407 0.00412 0.02850 D54 -0.89850 -0.00288 0.00000 0.00730 0.00722 -0.89128 D55 2.27544 -0.00161 0.00000 0.01069 0.01075 2.28619 D56 1.04490 0.00025 0.00000 -0.01469 -0.01451 1.03039 D57 -2.06434 0.00152 0.00000 -0.01130 -0.01098 -2.07532 D58 1.69559 -0.00089 0.00000 -0.02064 -0.02130 1.67430 D59 -1.41365 0.00038 0.00000 -0.01725 -0.01777 -1.43142 D60 2.90797 0.00104 0.00000 -0.00502 -0.00500 2.90298 D61 -1.31884 0.00132 0.00000 -0.01085 -0.01083 -1.32967 D62 0.81591 0.00284 0.00000 -0.01264 -0.01242 0.80349 D63 -1.13826 0.00146 0.00000 0.01025 0.01025 -1.12801 D64 0.91812 0.00174 0.00000 0.00442 0.00441 0.92253 D65 3.05286 0.00325 0.00000 0.00263 0.00283 3.05569 D66 0.96881 -0.00047 0.00000 0.01038 0.01043 0.97925 D67 3.02519 -0.00019 0.00000 0.00455 0.00460 3.02979 D68 -1.12325 0.00132 0.00000 0.00276 0.00302 -1.12024 D69 0.62951 0.00394 0.00000 0.01134 0.01147 0.64098 D70 2.68589 0.00423 0.00000 0.00551 0.00564 2.69153 D71 -1.46256 0.00574 0.00000 0.00372 0.00406 -1.45850 D72 2.19670 0.00810 0.00000 -0.00273 -0.00273 2.19397 D73 -0.99093 -0.00075 0.00000 0.00544 0.00540 -0.98553 D74 1.45148 -0.00780 0.00000 0.02082 0.02111 1.47259 D75 0.11019 0.00986 0.00000 -0.01825 -0.01812 0.09207 D76 -3.07743 0.00101 0.00000 -0.01009 -0.01000 -3.08743 D77 -0.63502 -0.00603 0.00000 0.00530 0.00572 -0.62931 D78 -2.01335 0.00877 0.00000 -0.00767 -0.00742 -2.02078 D79 1.08221 -0.00008 0.00000 0.00050 0.00070 1.08291 D80 -2.75857 -0.00713 0.00000 0.01589 0.01642 -2.74215 D81 -1.80377 -0.00614 0.00000 0.02101 0.02153 -1.78224 D82 0.56301 -0.00827 0.00000 0.00804 0.00847 0.57149 D83 0.04955 0.00014 0.00000 0.02235 0.02225 0.07180 D84 2.10642 -0.00139 0.00000 0.01084 0.01066 2.11708 D85 -2.08293 -0.00146 0.00000 0.00877 0.00864 -2.07430 D86 -2.03380 0.00169 0.00000 0.01390 0.01395 -2.01985 D87 0.02307 0.00016 0.00000 0.00239 0.00236 0.02543 D88 2.11691 0.00009 0.00000 0.00033 0.00033 2.11724 D89 2.15123 0.00174 0.00000 0.01294 0.01301 2.16424 D90 -2.07508 0.00020 0.00000 0.00143 0.00142 -2.07366 D91 0.01875 0.00014 0.00000 -0.00064 -0.00061 0.01814 D92 2.70739 -0.00822 0.00000 -0.05411 -0.05256 2.65483 D93 2.31506 -0.00869 0.00000 -0.05433 -0.05423 2.26084 D94 0.00538 0.00100 0.00000 0.03945 0.03932 0.04469 D95 -3.10767 0.00645 0.00000 0.03474 0.03456 -3.07311 D96 3.13150 -0.00604 0.00000 -0.00440 -0.00526 3.12623 D97 0.01845 -0.00059 0.00000 -0.00911 -0.01002 0.00843 D98 -2.83317 0.00859 0.00000 0.02891 0.02891 -2.80426 D99 -2.68746 0.00917 0.00000 0.02915 0.02897 -2.65849 D100 2.82646 -0.00815 0.00000 -0.01775 -0.01716 2.80929 D101 2.68612 -0.00941 0.00000 -0.02416 -0.02345 2.66267 D102 -0.04217 -0.00051 0.00000 -0.04231 -0.04188 -0.08405 D103 -0.11794 0.00011 0.00000 -0.05094 -0.05093 -0.16887 D104 0.01684 -0.00168 0.00000 -0.05253 -0.05172 -0.03488 D105 -0.05893 -0.00106 0.00000 -0.06115 -0.06077 -0.11970 D106 -2.72973 0.00688 0.00000 -0.00752 -0.00790 -2.73763 D107 -2.32034 0.00611 0.00000 0.00261 0.00305 -2.31729 Item Value Threshold Converged? Maximum Force 0.016549 0.000450 NO RMS Force 0.005120 0.000300 NO Maximum Displacement 0.148374 0.001800 NO RMS Displacement 0.021410 0.001200 NO Predicted change in Energy=-1.476934D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.072891 0.931734 -0.825316 2 8 0 0.203270 5.420368 -0.673903 3 6 0 0.649782 4.320526 -0.558323 4 6 0 0.613777 1.989046 -0.666917 5 8 0 -0.121455 3.190932 -0.695404 6 6 0 4.439325 3.680807 -1.311394 7 6 0 3.673090 4.333166 -0.214997 8 6 0 3.698689 1.727089 -0.234655 9 6 0 4.453844 2.373606 -1.323727 10 1 0 4.923173 4.284506 -2.052988 11 1 0 4.936235 1.777484 -2.070989 12 1 0 3.738852 0.654219 -0.298235 13 1 0 3.721663 5.400293 -0.328480 14 6 0 4.053511 2.253136 1.175617 15 1 0 3.304060 1.913013 1.871037 16 1 0 5.008543 1.821664 1.458060 17 6 0 4.102607 3.825915 1.183553 18 1 0 3.389435 4.193192 1.904852 19 1 0 5.085629 4.195993 1.451872 20 6 0 2.100136 3.859884 -0.447362 21 1 0 2.349882 4.610396 -1.203189 22 6 0 1.989518 2.375590 -0.485095 23 1 0 2.453410 1.509081 -0.990388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.493079 0.000000 3 C 3.447898 1.192637 0.000000 4 C 1.198147 3.455797 2.334285 0.000000 5 O 2.271260 2.253063 1.374620 1.409222 0.000000 6 C 5.182607 4.623487 3.916248 4.232283 4.628189 7 C 4.990357 3.665005 3.042767 3.880532 3.991749 8 C 3.758707 5.104038 4.015783 3.126044 4.116870 9 C 4.638982 5.269953 4.341339 3.914767 4.690007 10 H 6.022748 5.046736 4.527383 5.075552 5.337341 11 H 5.091081 6.133792 5.208541 4.549705 5.428654 12 H 3.714040 5.946229 4.801230 3.418155 4.636230 13 H 5.790372 3.535366 3.264228 4.627105 4.448086 14 C 4.647060 5.317559 4.343503 3.911067 4.670173 15 H 4.321305 5.328523 4.329330 3.699272 4.466973 16 H 5.510575 6.370760 5.413771 4.884416 5.729676 17 C 5.352611 4.604048 3.898817 4.355486 4.666517 18 H 5.393550 4.278736 3.686345 4.379101 4.482432 19 H 6.400664 5.464014 4.871666 5.418241 5.721421 20 C 3.581429 2.466685 1.525789 2.399480 2.333343 21 H 4.342813 2.354600 1.841254 3.189533 2.894862 22 C 2.423619 3.535111 2.362844 1.440534 2.272712 23 H 2.455086 4.523434 3.368082 1.928536 3.089590 6 7 8 9 10 6 C 0.000000 7 C 1.488211 0.000000 8 C 2.350515 2.606277 0.000000 9 C 1.307339 2.383009 1.474558 0.000000 10 H 1.071692 2.223350 3.368394 2.098482 0.000000 11 H 2.108682 3.401727 2.214990 1.070730 2.507121 12 H 3.267627 3.680476 1.075503 2.125827 4.202470 13 H 2.106606 1.074243 3.674474 3.269165 2.379608 14 C 2.893496 2.530820 1.546445 2.534068 3.912373 15 H 3.813370 3.216343 2.150405 3.426466 4.862456 16 H 3.383828 3.300029 2.142417 2.889753 4.289561 17 C 2.521745 1.548461 2.565060 2.918737 3.370287 18 H 3.421848 2.143318 3.279450 3.855850 4.245608 19 H 2.884227 2.189186 3.295977 3.379970 3.509739 20 C 2.500084 1.658968 2.673842 2.918386 3.275343 21 H 2.289458 1.674593 3.327281 3.073176 2.729504 22 C 2.896190 2.596049 1.845139 2.603115 3.835177 23 H 2.960287 3.172429 1.472881 2.204599 3.864173 11 12 13 14 15 11 H 0.000000 12 H 2.416217 0.000000 13 H 4.199555 4.746202 0.000000 14 C 3.397925 2.197223 3.503859 0.000000 15 H 4.268715 2.545457 4.144079 1.077483 0.000000 16 H 3.530066 2.461629 4.201710 1.085371 1.756178 17 C 3.934850 3.519612 2.215859 1.573564 2.183920 18 H 4.902606 4.183302 2.560320 2.176372 2.282027 19 H 4.275752 4.173829 2.545662 2.217267 2.926036 20 C 3.875049 3.603320 2.239719 3.005224 3.258023 21 H 3.932898 4.289466 1.808546 3.757358 4.199666 22 C 3.399401 2.461342 3.489081 2.651985 2.737399 23 H 2.721058 1.691811 4.145856 2.793836 3.012394 16 17 18 19 20 16 H 0.000000 17 C 2.216550 0.000000 18 H 2.906076 1.078786 0.000000 19 H 2.375588 1.084105 1.755640 0.000000 20 C 4.030361 2.582814 2.703016 3.554325 0.000000 21 H 4.682708 3.063330 3.303732 3.834761 1.094036 22 C 3.632794 3.058263 3.312897 4.080638 1.488889 23 H 3.552649 3.579608 4.057463 4.484719 2.438433 21 22 23 21 H 0.000000 22 C 2.374843 0.000000 23 H 3.110331 1.105149 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.188815 2.277301 -0.002468 2 8 0 -2.256677 -2.215226 0.016345 3 6 0 -1.743508 -1.141257 -0.058695 4 6 0 -1.681977 1.192082 -0.033653 5 8 0 -2.470141 0.025208 -0.089394 6 6 0 1.895959 -0.635990 1.296289 7 6 0 1.290570 -1.298326 0.109028 8 6 0 1.441041 1.302883 0.047793 9 6 0 1.972679 0.668796 1.268291 10 1 0 2.220001 -1.229628 2.127622 11 1 0 2.353514 1.273174 2.065884 12 1 0 1.522982 2.374707 0.082214 13 1 0 1.267004 -2.361110 0.263734 14 6 0 1.998047 0.705550 -1.265384 15 1 0 1.391752 1.049408 -2.087052 16 1 0 3.006757 1.083621 -1.398031 17 6 0 1.970161 -0.866920 -1.213763 18 1 0 1.369000 -1.231837 -2.031822 19 1 0 2.964575 -1.289638 -1.301704 20 6 0 -0.273869 -0.748550 0.059519 21 1 0 -0.190007 -1.478056 0.870507 22 6 0 -0.315876 0.739451 0.029852 23 1 0 0.100126 1.604784 0.577114 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2730286 0.7309352 0.5675890 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 805.4083542427 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.40D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\final project\Dielsalder_react_prod_ENDO_Qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 0.005936 -0.001586 0.003575 Ang= 0.81 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.423971758 A.U. after 14 cycles NFock= 14 Conv=0.36D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000706630 0.000776389 -0.002524489 2 8 -0.000265431 0.001463542 0.000131757 3 6 -0.005346505 0.000771356 0.048021353 4 6 -0.009714809 -0.000102959 0.038455646 5 8 0.001343230 -0.000731282 -0.004971563 6 6 0.003839282 0.005669453 -0.002698889 7 6 -0.013033308 0.004805025 0.065321295 8 6 0.000019040 -0.005056002 0.052314528 9 6 0.002145604 -0.003691442 -0.001561052 10 1 0.000313636 -0.000108206 0.000211569 11 1 0.000193589 -0.000128337 0.000298223 12 1 -0.003314984 -0.004002938 0.005557773 13 1 0.001036508 0.005157388 0.009696564 14 6 0.003435170 0.004466606 -0.002000491 15 1 0.000899814 -0.002485649 -0.000235240 16 1 0.001164023 0.002499829 0.000237615 17 6 0.003874787 -0.006545947 -0.005264744 18 1 0.000935778 0.002148603 0.000316909 19 1 0.000863137 -0.002957339 -0.001176651 20 6 0.033411231 0.026577586 -0.054126684 21 1 -0.025728250 -0.036107515 -0.063244955 22 6 0.023056897 -0.019685482 -0.027101918 23 1 -0.019835071 0.027267322 -0.055656554 ------------------------------------------------------------------- Cartesian Forces: Max 0.065321295 RMS 0.020209371 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015260055 RMS 0.004822269 Search for a saddle point. Step number 25 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.02655 -0.00285 0.00121 0.00215 0.00433 Eigenvalues --- 0.00926 0.01184 0.01377 0.01432 0.01702 Eigenvalues --- 0.01901 0.02212 0.02628 0.02690 0.02799 Eigenvalues --- 0.03173 0.03585 0.03631 0.03842 0.04014 Eigenvalues --- 0.04190 0.04388 0.04736 0.04776 0.06086 Eigenvalues --- 0.06720 0.07060 0.07840 0.08027 0.08685 Eigenvalues --- 0.11849 0.11996 0.12384 0.12476 0.12986 Eigenvalues --- 0.13526 0.16013 0.17351 0.19606 0.19995 Eigenvalues --- 0.22044 0.23510 0.24062 0.24847 0.24992 Eigenvalues --- 0.25597 0.26039 0.27225 0.28480 0.29637 Eigenvalues --- 0.30017 0.30328 0.30708 0.30920 0.31652 Eigenvalues --- 0.33852 0.34545 0.35597 0.35646 0.46006 Eigenvalues --- 0.56857 0.85459 0.866931000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: A59 R18 A58 A55 R17 1 0.33162 -0.32182 0.27547 -0.24544 0.23855 D16 D75 A57 A56 D13 1 -0.23531 -0.18685 0.16877 0.16825 -0.16307 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00072 0.01612 -0.03910 -0.02655 2 R2 -0.00094 0.00258 -0.04356 -0.00285 3 R3 -0.01362 -0.00942 -0.00514 0.00121 4 R4 0.00922 0.01479 -0.01696 0.00215 5 R5 -0.01546 0.03366 0.00707 0.00433 6 R6 0.00054 -0.10165 0.00951 0.00926 7 R7 -0.00904 0.01345 0.01553 0.01184 8 R8 -0.01881 0.00308 -0.00174 0.01377 9 R9 -0.00082 0.00046 -0.00921 0.01432 10 R10 -0.01993 0.00249 0.00799 0.01702 11 R11 0.00314 -0.01036 0.00101 0.01901 12 R12 -0.09562 0.00231 0.00416 0.02212 13 R13 -0.19500 -0.00140 0.00284 0.02628 14 R14 -0.00897 -0.01544 0.00876 0.02690 15 R15 -0.01669 0.00178 -0.00455 0.02799 16 R16 -0.01250 -0.00422 0.00561 0.03173 17 R17 -0.15334 0.23855 -0.00093 0.03585 18 R18 -0.16300 -0.32182 -0.00040 0.03631 19 R19 -0.00085 -0.00114 0.00061 0.03842 20 R20 -0.19783 -0.15777 -0.00298 0.04014 21 R21 -0.12239 0.00379 -0.00578 0.04190 22 R22 -0.00159 -0.00174 -0.00230 0.04388 23 R23 -0.00129 0.00075 -0.00054 0.04736 24 R24 -0.01197 -0.00882 -0.00328 0.04776 25 R25 -0.00153 -0.00142 -0.00278 0.06086 26 R26 -0.00134 0.00114 0.00077 0.06720 27 R27 -0.03078 -0.01280 0.00428 0.07060 28 R28 0.04857 -0.01411 0.00016 0.07840 29 R29 -0.01470 0.06147 0.00082 0.08027 30 A1 -0.00744 0.00645 -0.00105 0.08685 31 A2 -0.01093 -0.00642 0.00025 0.11849 32 A3 0.01812 -0.00433 -0.00012 0.11996 33 A4 -0.00394 -0.00705 0.00008 0.12384 34 A5 -0.00596 0.03200 0.00023 0.12476 35 A6 0.00960 -0.02205 0.00094 0.12986 36 A7 -0.00005 0.00015 0.00035 0.13526 37 A8 -0.00253 0.03110 -0.00045 0.16013 38 A9 0.00189 -0.01349 0.00082 0.17351 39 A10 0.00062 -0.01740 0.00137 0.19606 40 A11 -0.02379 -0.01057 0.00053 0.19995 41 A12 0.00730 0.00151 0.00078 0.22044 42 A13 0.11904 0.00733 -0.00055 0.23510 43 A14 0.12072 0.00231 -0.00133 0.24062 44 A15 0.01661 0.01082 -0.00026 0.24847 45 A16 0.04659 -0.00127 -0.00005 0.24992 46 A17 -0.15775 -0.00803 0.00109 0.25597 47 A18 -0.14445 -0.00998 0.00059 0.26039 48 A19 -0.01829 0.02656 0.00004 0.27225 49 A20 0.02075 0.01692 0.00085 0.28480 50 A21 0.13153 -0.01519 0.00026 0.29637 51 A22 0.15299 0.08185 0.00016 0.30017 52 A23 -0.00446 -0.02272 0.00188 0.30328 53 A24 -0.00141 0.06299 0.00007 0.30708 54 A25 -0.12473 -0.07242 0.00016 0.30920 55 A26 -0.13214 -0.13737 -0.00034 0.31652 56 A27 -0.00297 -0.00623 0.00003 0.33852 57 A28 0.00095 0.00499 -0.00066 0.34545 58 A29 0.00196 0.00139 -0.00004 0.35597 59 A30 0.00579 0.00885 0.00001 0.35646 60 A31 0.00204 -0.04664 0.00062 0.46006 61 A32 -0.01351 0.03737 -0.00032 0.56857 62 A33 -0.00213 0.00268 0.00110 0.85459 63 A34 0.00750 0.00775 0.00132 0.86693 64 A35 0.00052 -0.01074 0.000001000.00000 65 A36 0.00401 -0.01041 0.000001000.00000 66 A37 -0.00395 -0.00175 0.000001000.00000 67 A38 0.00191 0.01534 0.000001000.00000 68 A39 0.00410 0.00336 0.000001000.00000 69 A40 -0.00696 -0.00651 0.000001000.00000 70 A41 0.00101 -0.00003 0.000001000.00000 71 A42 0.02370 0.01262 0.000001000.00000 72 A43 -0.02696 0.00477 0.000001000.00000 73 A44 -0.02291 -0.03358 0.000001000.00000 74 A45 -0.05633 0.00059 0.000001000.00000 75 A46 0.01200 0.02293 0.000001000.00000 76 A47 -0.04986 -0.02881 0.000001000.00000 77 A48 -0.01756 -0.02859 0.000001000.00000 78 A49 0.03420 0.00380 0.000001000.00000 79 A50 0.05619 0.00385 0.000001000.00000 80 A51 0.02261 -0.03024 0.000001000.00000 81 A52 -0.00478 0.05686 0.000001000.00000 82 A53 -0.03350 0.11140 0.000001000.00000 83 A54 -0.01342 -0.02349 0.000001000.00000 84 A55 -0.01928 -0.24544 0.000001000.00000 85 A56 -0.03828 0.16825 0.000001000.00000 86 A57 -0.02467 0.16877 0.000001000.00000 87 A58 -0.00837 0.27547 0.000001000.00000 88 A59 0.03330 0.33162 0.000001000.00000 89 D1 -0.00671 -0.03286 0.000001000.00000 90 D2 -0.00429 -0.00203 0.000001000.00000 91 D3 -0.21343 -0.03702 0.000001000.00000 92 D4 -0.01347 -0.03216 0.000001000.00000 93 D5 0.00408 -0.00357 0.000001000.00000 94 D6 -0.21544 -0.06954 0.000001000.00000 95 D7 -0.01548 -0.06468 0.000001000.00000 96 D8 0.00207 -0.03609 0.000001000.00000 97 D9 0.01207 -0.02085 0.000001000.00000 98 D10 0.00556 0.04195 0.000001000.00000 99 D11 0.18541 0.14573 0.000001000.00000 100 D12 -0.01139 0.00569 0.000001000.00000 101 D13 0.01328 -0.16307 0.000001000.00000 102 D14 0.19290 0.07349 0.000001000.00000 103 D15 -0.00390 -0.06654 0.000001000.00000 104 D16 0.02077 -0.23531 0.000001000.00000 105 D17 -0.00134 -0.01671 0.000001000.00000 106 D18 -0.01006 -0.02382 0.000001000.00000 107 D19 0.10411 -0.01933 0.000001000.00000 108 D20 0.06727 -0.01343 0.000001000.00000 109 D21 -0.00225 -0.00843 0.000001000.00000 110 D22 -0.01097 -0.01554 0.000001000.00000 111 D23 0.10320 -0.01105 0.000001000.00000 112 D24 0.06636 -0.00514 0.000001000.00000 113 D25 0.00053 -0.00107 0.000001000.00000 114 D26 -0.00122 0.00348 0.000001000.00000 115 D27 0.00146 -0.00979 0.000001000.00000 116 D28 -0.00029 -0.00525 0.000001000.00000 117 D29 0.00155 0.01201 0.000001000.00000 118 D30 -0.00332 0.01462 0.000001000.00000 119 D31 -0.00320 0.00672 0.000001000.00000 120 D32 0.01435 0.01633 0.000001000.00000 121 D33 0.00948 0.01894 0.000001000.00000 122 D34 0.00960 0.01104 0.000001000.00000 123 D35 0.05488 0.01686 0.000001000.00000 124 D36 0.05001 0.01947 0.000001000.00000 125 D37 0.05013 0.01157 0.000001000.00000 126 D38 0.06273 0.00404 0.000001000.00000 127 D39 0.05787 0.00665 0.000001000.00000 128 D40 0.05798 -0.00125 0.000001000.00000 129 D41 0.14813 0.01456 0.000001000.00000 130 D42 -0.05777 0.00892 0.000001000.00000 131 D43 -0.07776 -0.01859 0.000001000.00000 132 D44 0.20256 0.00549 0.000001000.00000 133 D45 -0.00333 -0.00015 0.000001000.00000 134 D46 -0.02332 -0.02767 0.000001000.00000 135 D47 0.15569 0.01298 0.000001000.00000 136 D48 -0.05021 0.00734 0.000001000.00000 137 D49 -0.07020 -0.02018 0.000001000.00000 138 D50 0.02746 0.01112 0.000001000.00000 139 D51 -0.02174 0.01732 0.000001000.00000 140 D52 0.00281 0.05227 0.000001000.00000 141 D53 0.00449 0.04786 0.000001000.00000 142 D54 -0.00166 0.05937 0.000001000.00000 143 D55 0.00002 0.05495 0.000001000.00000 144 D56 -0.06556 -0.02676 0.000001000.00000 145 D57 -0.06388 -0.03117 0.000001000.00000 146 D58 -0.01729 -0.03846 0.000001000.00000 147 D59 -0.01561 -0.04288 0.000001000.00000 148 D60 -0.00158 -0.02867 0.000001000.00000 149 D61 0.00013 -0.04634 0.000001000.00000 150 D62 -0.00621 -0.06673 0.000001000.00000 151 D63 -0.01292 0.00341 0.000001000.00000 152 D64 -0.01121 -0.01426 0.000001000.00000 153 D65 -0.01755 -0.03465 0.000001000.00000 154 D66 -0.09380 0.02256 0.000001000.00000 155 D67 -0.09210 0.00489 0.000001000.00000 156 D68 -0.09843 -0.01550 0.000001000.00000 157 D69 -0.15670 -0.02695 0.000001000.00000 158 D70 -0.15500 -0.04462 0.000001000.00000 159 D71 -0.16133 -0.06501 0.000001000.00000 160 D72 -0.13275 -0.13288 0.000001000.00000 161 D73 0.05988 0.00517 0.000001000.00000 162 D74 0.09154 0.14976 0.000001000.00000 163 D75 -0.18982 -0.18685 0.000001000.00000 164 D76 0.00281 -0.04880 0.000001000.00000 165 D77 0.03447 0.09579 0.000001000.00000 166 D78 -0.10782 -0.14744 0.000001000.00000 167 D79 0.08481 -0.00939 0.000001000.00000 168 D80 0.11647 0.13520 0.000001000.00000 169 D81 -0.01084 0.13037 0.000001000.00000 170 D82 0.10901 0.12667 0.000001000.00000 171 D83 0.00591 0.04471 0.000001000.00000 172 D84 0.00567 0.03871 0.000001000.00000 173 D85 0.00528 0.03683 0.000001000.00000 174 D86 0.00240 0.00550 0.000001000.00000 175 D87 0.00216 -0.00050 0.000001000.00000 176 D88 0.00177 -0.00238 0.000001000.00000 177 D89 -0.00026 0.00388 0.000001000.00000 178 D90 -0.00050 -0.00212 0.000001000.00000 179 D91 -0.00089 -0.00400 0.000001000.00000 180 D92 0.09162 0.01188 0.000001000.00000 181 D93 0.08542 0.01151 0.000001000.00000 182 D94 0.00067 0.06411 0.000001000.00000 183 D95 -0.12096 -0.02103 0.000001000.00000 184 D96 0.13362 0.08486 0.000001000.00000 185 D97 0.01199 -0.00028 0.000001000.00000 186 D98 -0.12046 -0.06933 0.000001000.00000 187 D99 -0.12601 -0.06886 0.000001000.00000 188 D100 0.09842 0.08765 0.000001000.00000 189 D101 0.11083 0.09084 0.000001000.00000 190 D102 -0.00473 -0.08596 0.000001000.00000 191 D103 -0.02078 -0.11173 0.000001000.00000 192 D104 0.01270 -0.09011 0.000001000.00000 193 D105 -0.00335 -0.11588 0.000001000.00000 194 D106 -0.12416 -0.11330 0.000001000.00000 195 D107 -0.11182 -0.06895 0.000001000.00000 RFO step: Lambda0=2.801734408D-02 Lambda=-5.38248077D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.336 Iteration 1 RMS(Cart)= 0.02484635 RMS(Int)= 0.00102367 Iteration 2 RMS(Cart)= 0.00071130 RMS(Int)= 0.00066536 Iteration 3 RMS(Cart)= 0.00000145 RMS(Int)= 0.00066536 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00066536 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26417 -0.00067 0.00000 0.00212 0.00212 2.26629 R2 2.25376 0.00144 0.00000 -0.00006 -0.00006 2.25370 R3 2.59765 0.00032 0.00000 -0.00506 -0.00498 2.59268 R4 2.88332 0.00197 0.00000 0.02336 0.02340 2.90672 R5 2.66304 -0.00056 0.00000 0.01684 0.01683 2.67987 R6 2.72222 0.00354 0.00000 -0.02882 -0.02893 2.69328 R7 2.81231 0.00131 0.00000 0.00902 0.00929 2.82160 R8 2.47051 0.00078 0.00000 0.00437 0.00436 2.47487 R9 2.02520 -0.00007 0.00000 0.00020 0.00020 2.02540 R10 2.03003 -0.00014 0.00000 0.00027 -0.00002 2.03001 R11 2.92617 -0.00065 0.00000 -0.00223 -0.00270 2.92346 R12 3.13499 -0.00953 0.00000 -0.06752 -0.06871 3.06628 R13 3.16452 0.01526 0.00000 0.08567 0.08574 3.25026 R14 2.78651 0.00137 0.00000 -0.00173 -0.00202 2.78449 R15 2.03241 -0.00042 0.00000 -0.00169 -0.00256 2.02985 R16 2.92236 0.00026 0.00000 -0.00275 -0.00258 2.91978 R17 3.48681 -0.00485 0.00000 0.08839 0.08733 3.57413 R18 2.78334 0.01494 0.00000 -0.06306 -0.06262 2.72072 R19 2.02339 -0.00005 0.00000 -0.00039 -0.00039 2.02299 R20 3.19706 0.00947 0.00000 -0.01690 -0.01623 3.18083 R21 3.41766 0.01260 0.00000 0.08743 0.08801 3.50567 R22 2.03615 0.00001 0.00000 -0.00036 -0.00036 2.03578 R23 2.05105 0.00009 0.00000 0.00077 0.00077 2.05183 R24 2.97361 0.00028 0.00000 -0.00233 -0.00278 2.97082 R25 2.03861 0.00032 0.00000 0.00107 0.00107 2.03968 R26 2.04866 -0.00052 0.00000 -0.00129 -0.00129 2.04737 R27 2.06743 0.00249 0.00000 0.00077 0.00160 2.06902 R28 2.81359 -0.00118 0.00000 -0.01242 -0.01198 2.80161 R29 2.08843 -0.00330 0.00000 0.00555 0.00725 2.09568 A1 2.13897 0.00066 0.00000 0.00765 0.00753 2.14650 A2 2.26704 -0.00030 0.00000 -0.00349 -0.00344 2.26360 A3 1.86761 -0.00058 0.00000 -0.00675 -0.00693 1.86069 A4 2.11113 0.00015 0.00000 -0.00483 -0.00478 2.10635 A5 2.32486 -0.00023 0.00000 0.01267 0.01272 2.33758 A6 1.84623 0.00003 0.00000 -0.00677 -0.00715 1.83907 A7 1.98899 0.00050 0.00000 0.00161 0.00147 1.99047 A8 2.03865 -0.00187 0.00000 0.00486 0.00491 2.04356 A9 2.08900 0.00103 0.00000 -0.00006 -0.00009 2.08891 A10 2.15521 0.00081 0.00000 -0.00493 -0.00498 2.15024 A11 1.91170 -0.00053 0.00000 -0.00461 -0.00453 1.90717 A12 1.95949 -0.00051 0.00000 -0.00428 -0.00412 1.95537 A13 1.83375 0.00045 0.00000 0.00205 0.00129 1.83504 A14 1.61547 -0.00399 0.00000 -0.02230 -0.02156 1.59391 A15 1.99137 0.00022 0.00000 0.00298 0.00286 1.99423 A16 1.88754 -0.00242 0.00000 -0.00718 -0.00771 1.87983 A17 1.87135 0.00280 0.00000 0.01121 0.01228 1.88363 A18 2.50882 0.00438 0.00000 0.01880 0.01758 2.52639 A19 1.95475 0.00006 0.00000 0.01519 0.01514 1.96989 A20 1.98984 -0.00047 0.00000 0.00582 0.00570 1.99554 A21 1.79265 0.00033 0.00000 -0.00694 -0.00699 1.78566 A22 1.69000 -0.00376 0.00000 0.01672 0.01677 1.70676 A23 1.96565 0.00109 0.00000 -0.00238 -0.00256 1.96309 A24 1.95754 -0.00325 0.00000 0.00946 0.00911 1.96665 A25 1.78929 0.00211 0.00000 -0.02464 -0.02425 1.76504 A26 2.36350 0.00400 0.00000 -0.04626 -0.04705 2.31646 A27 2.01058 -0.00062 0.00000 -0.00276 -0.00322 2.00736 A28 2.17520 0.00042 0.00000 0.00290 0.00312 2.17832 A29 2.09679 0.00016 0.00000 -0.00025 -0.00003 2.09676 A30 1.89823 -0.00034 0.00000 0.00170 0.00154 1.89976 A31 1.87966 0.00138 0.00000 -0.01290 -0.01297 1.86669 A32 1.93024 -0.00136 0.00000 0.00948 0.00976 1.94000 A33 1.89504 -0.00030 0.00000 -0.00060 -0.00056 1.89448 A34 1.91129 -0.00048 0.00000 0.00235 0.00207 1.91336 A35 1.94827 0.00110 0.00000 -0.00032 -0.00020 1.94806 A36 1.89042 -0.00028 0.00000 -0.00404 -0.00455 1.88587 A37 1.88492 -0.00035 0.00000 -0.00198 -0.00184 1.88308 A38 1.94253 0.00062 0.00000 0.00965 0.00978 1.95231 A39 1.89973 -0.00113 0.00000 -0.00413 -0.00415 1.89558 A40 1.95060 0.00091 0.00000 0.00017 0.00047 1.95107 A41 1.89414 0.00014 0.00000 -0.00002 -0.00012 1.89403 A42 2.54159 -0.00300 0.00000 -0.02396 -0.02585 2.51574 A43 1.53043 -0.00385 0.00000 -0.02157 -0.01851 1.51192 A44 1.80134 0.00076 0.00000 -0.00935 -0.01013 1.79121 A45 1.24993 0.01126 0.00000 0.07120 0.07252 1.32246 A46 1.93735 0.00151 0.00000 0.02788 0.02793 1.96528 A47 3.33177 -0.00309 0.00000 -0.03091 -0.02864 3.30313 A48 2.33644 -0.00813 0.00000 -0.05001 -0.05167 2.28477 A49 1.22295 -0.01136 0.00000 -0.06880 -0.06880 1.15416 A50 1.70987 -0.01485 0.00000 -0.08900 -0.08814 1.62174 A51 2.51064 0.00165 0.00000 0.00402 0.00434 2.51499 A52 1.91948 -0.00081 0.00000 0.01850 0.01829 1.93777 A53 1.70396 -0.00226 0.00000 0.04897 0.04949 1.75345 A54 1.85263 -0.00101 0.00000 -0.02197 -0.02226 1.83037 A55 0.92437 0.00901 0.00000 -0.06408 -0.06350 0.86087 A56 3.62344 -0.00308 0.00000 0.06747 0.06778 3.69122 A57 2.61951 -0.00670 0.00000 0.03253 0.03155 2.65106 A58 1.57504 -0.00889 0.00000 0.08131 0.08182 1.65686 A59 2.12711 -0.01263 0.00000 0.08538 0.08540 2.21251 D1 3.02790 0.00133 0.00000 0.00489 0.00413 3.03203 D2 0.02103 0.00292 0.00000 0.02340 0.02322 0.04425 D3 0.20836 0.01117 0.00000 0.06322 0.06255 0.27091 D4 -0.69618 -0.00925 0.00000 -0.07710 -0.07794 -0.77412 D5 -3.03262 -0.00111 0.00000 -0.02708 -0.02627 -3.05889 D6 -3.08132 0.00952 0.00000 0.04401 0.04285 -3.03848 D7 2.29732 -0.01090 0.00000 -0.09631 -0.09764 2.19968 D8 -0.03912 -0.00276 0.00000 -0.04630 -0.04597 -0.08509 D9 -3.09290 -0.00083 0.00000 -0.01211 -0.01199 -3.10490 D10 0.00740 -0.00182 0.00000 0.01120 0.01129 0.01868 D11 -0.12118 -0.00920 0.00000 0.00775 0.00751 -0.11367 D12 3.05915 -0.00129 0.00000 -0.01636 -0.01668 3.04246 D13 0.43964 0.00541 0.00000 -0.04889 -0.04824 0.39140 D14 3.06900 -0.00805 0.00000 -0.01896 -0.01956 3.04944 D15 -0.03386 -0.00014 0.00000 -0.04307 -0.04376 -0.07762 D16 -2.65337 0.00656 0.00000 -0.07560 -0.07532 -2.72868 D17 -3.12085 0.00253 0.00000 0.00174 0.00220 -3.11865 D18 0.93115 0.00305 0.00000 0.00473 0.00513 0.93629 D19 -1.09696 -0.00030 0.00000 -0.00769 -0.00819 -1.10515 D20 -1.73824 0.00128 0.00000 0.00417 0.00506 -1.73318 D21 -0.00543 0.00122 0.00000 -0.00398 -0.00376 -0.00919 D22 -2.23661 0.00174 0.00000 -0.00099 -0.00083 -2.23744 D23 2.01846 -0.00161 0.00000 -0.01341 -0.01415 2.00431 D24 1.37718 -0.00003 0.00000 -0.00155 -0.00090 1.37628 D25 -0.00005 -0.00042 0.00000 -0.00732 -0.00733 -0.00739 D26 3.10383 -0.00166 0.00000 -0.01093 -0.01110 3.09272 D27 -3.11439 0.00095 0.00000 -0.00145 -0.00123 -3.11561 D28 -0.01051 -0.00029 0.00000 -0.00506 -0.00500 -0.01550 D29 -0.90180 -0.00307 0.00000 -0.00828 -0.00830 -0.91010 D30 -2.95657 -0.00139 0.00000 -0.00013 0.00003 -2.95654 D31 1.24918 -0.00171 0.00000 -0.00454 -0.00445 1.24473 D32 -3.09004 -0.00210 0.00000 -0.00083 -0.00099 -3.09103 D33 1.13838 -0.00042 0.00000 0.00733 0.00734 1.14571 D34 -0.93906 -0.00074 0.00000 0.00292 0.00286 -0.93620 D35 1.10354 -0.00113 0.00000 -0.00141 -0.00163 1.10191 D36 -0.95123 0.00055 0.00000 0.00674 0.00670 -0.94453 D37 -3.02867 0.00023 0.00000 0.00234 0.00223 -3.02644 D38 1.36352 -0.00631 0.00000 -0.03894 -0.03928 1.32425 D39 -0.69124 -0.00463 0.00000 -0.03079 -0.03095 -0.72219 D40 -2.76868 -0.00495 0.00000 -0.03520 -0.03543 -2.80411 D41 -2.27656 -0.01046 0.00000 -0.08359 -0.08202 -2.35857 D42 -1.30148 0.00747 0.00000 0.04296 0.04194 -1.25954 D43 0.96870 0.00240 0.00000 0.01197 0.01340 0.98209 D44 -0.23609 -0.01198 0.00000 -0.09122 -0.09016 -0.32625 D45 0.73900 0.00595 0.00000 0.03533 0.03379 0.77278 D46 3.00917 0.00088 0.00000 0.00434 0.00525 3.01442 D47 1.91877 -0.01147 0.00000 -0.08514 -0.08394 1.83483 D48 2.89385 0.00646 0.00000 0.04141 0.04001 2.93386 D49 -1.11916 0.00139 0.00000 0.01042 0.01147 -1.10769 D50 1.94239 0.00606 0.00000 0.03440 0.03327 1.97567 D51 -0.40722 0.00882 0.00000 0.06105 0.06029 -0.34693 D52 3.13422 -0.00369 0.00000 0.00213 0.00212 3.13633 D53 0.02850 -0.00252 0.00000 0.00549 0.00562 0.03412 D54 -0.89128 -0.00252 0.00000 0.01772 0.01772 -0.87356 D55 2.28619 -0.00135 0.00000 0.02108 0.02122 2.30741 D56 1.03039 -0.00006 0.00000 -0.01254 -0.01214 1.01826 D57 -2.07532 0.00111 0.00000 -0.00918 -0.00864 -2.08396 D58 1.67430 -0.00103 0.00000 -0.02597 -0.02703 1.64726 D59 -1.43142 0.00015 0.00000 -0.02261 -0.02353 -1.45495 D60 2.90298 0.00102 0.00000 -0.00963 -0.00951 2.89346 D61 -1.32967 0.00124 0.00000 -0.01652 -0.01642 -1.34609 D62 0.80349 0.00266 0.00000 -0.01941 -0.01912 0.78437 D63 -1.12801 0.00167 0.00000 0.01493 0.01492 -1.11309 D64 0.92253 0.00190 0.00000 0.00804 0.00801 0.93054 D65 3.05569 0.00331 0.00000 0.00515 0.00531 3.06100 D66 0.97925 -0.00036 0.00000 0.00983 0.00980 0.98904 D67 3.02979 -0.00013 0.00000 0.00295 0.00289 3.03268 D68 -1.12024 0.00128 0.00000 0.00005 0.00019 -1.12005 D69 0.64098 0.00369 0.00000 0.01252 0.01269 0.65368 D70 2.69153 0.00392 0.00000 0.00564 0.00579 2.69731 D71 -1.45850 0.00533 0.00000 0.00275 0.00308 -1.45542 D72 2.19397 0.00783 0.00000 -0.01070 -0.01073 2.18324 D73 -0.98553 0.00009 0.00000 0.01339 0.01313 -0.97239 D74 1.47259 -0.00691 0.00000 0.03185 0.03245 1.50504 D75 0.09207 0.00919 0.00000 -0.02932 -0.02913 0.06294 D76 -3.08743 0.00145 0.00000 -0.00523 -0.00527 -3.09270 D77 -0.62931 -0.00556 0.00000 0.01324 0.01405 -0.61526 D78 -2.02078 0.00824 0.00000 -0.01625 -0.01590 -2.03668 D79 1.08291 0.00050 0.00000 0.00784 0.00796 1.09087 D80 -2.74215 -0.00651 0.00000 0.02631 0.02728 -2.71488 D81 -1.78224 -0.00562 0.00000 0.03124 0.03218 -1.75006 D82 0.57149 -0.00760 0.00000 0.01341 0.01422 0.58571 D83 0.07180 -0.00008 0.00000 0.01916 0.01908 0.09089 D84 2.11708 -0.00127 0.00000 0.01231 0.01216 2.12925 D85 -2.07430 -0.00128 0.00000 0.00968 0.00960 -2.06470 D86 -2.01985 0.00148 0.00000 0.00965 0.00966 -2.01019 D87 0.02543 0.00030 0.00000 0.00280 0.00274 0.02817 D88 2.11724 0.00029 0.00000 0.00017 0.00018 2.11741 D89 2.16424 0.00147 0.00000 0.00904 0.00911 2.17336 D90 -2.07366 0.00028 0.00000 0.00219 0.00219 -2.07147 D91 0.01814 0.00028 0.00000 -0.00044 -0.00037 0.01778 D92 2.65483 -0.00883 0.00000 -0.06439 -0.06326 2.59157 D93 2.26084 -0.00945 0.00000 -0.06573 -0.06514 2.19570 D94 0.04469 0.00173 0.00000 0.05501 0.05556 0.10026 D95 -3.07311 0.00653 0.00000 0.03993 0.04060 -3.03251 D96 3.12623 -0.00597 0.00000 -0.00219 -0.00338 3.12285 D97 0.00843 -0.00118 0.00000 -0.01727 -0.01835 -0.00992 D98 -2.80426 0.00840 0.00000 0.02947 0.03084 -2.77343 D99 -2.65849 0.00874 0.00000 0.02733 0.02840 -2.63008 D100 2.80929 -0.00773 0.00000 -0.01065 -0.01059 2.79870 D101 2.66267 -0.00903 0.00000 -0.01895 -0.01840 2.64426 D102 -0.08405 -0.00040 0.00000 -0.04614 -0.04639 -0.13044 D103 -0.16887 0.00002 0.00000 -0.05844 -0.05949 -0.22835 D104 -0.03488 -0.00168 0.00000 -0.05811 -0.05763 -0.09251 D105 -0.11970 -0.00125 0.00000 -0.07041 -0.07073 -0.19042 D106 -2.73763 0.00607 0.00000 -0.02023 -0.02051 -2.75814 D107 -2.31729 0.00515 0.00000 -0.00436 -0.00273 -2.32003 Item Value Threshold Converged? Maximum Force 0.015260 0.000450 NO RMS Force 0.004822 0.000300 NO Maximum Displacement 0.153246 0.001800 NO RMS Displacement 0.024955 0.001200 NO Predicted change in Energy=-1.157568D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.055242 0.954564 -0.855823 2 8 0 0.228096 5.445092 -0.592809 3 6 0 0.661199 4.336527 -0.516558 4 6 0 0.613313 2.002471 -0.686439 5 8 0 -0.117175 3.217933 -0.675381 6 6 0 4.440061 3.674401 -1.313049 7 6 0 3.654113 4.323678 -0.222110 8 6 0 3.726051 1.712112 -0.236998 9 6 0 4.473800 2.365251 -1.325785 10 1 0 4.918675 4.281052 -2.055779 11 1 0 4.962004 1.773774 -2.072664 12 1 0 3.772452 0.639969 -0.283408 13 1 0 3.692086 5.390270 -0.344258 14 6 0 4.048016 2.256841 1.172572 15 1 0 3.294242 1.910700 1.860006 16 1 0 5.003536 1.832392 1.465390 17 6 0 4.086295 3.828457 1.178346 18 1 0 3.363527 4.187957 1.894840 19 1 0 5.063158 4.205908 1.455967 20 6 0 2.120619 3.853215 -0.466873 21 1 0 2.316014 4.565141 -1.275419 22 6 0 1.974677 2.378125 -0.494519 23 1 0 2.489865 1.505809 -0.945622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.501543 0.000000 3 C 3.452529 1.192605 0.000000 4 C 1.199268 3.465371 2.340720 0.000000 5 O 2.277087 2.255275 1.371985 1.418127 0.000000 6 C 5.180078 4.625445 3.918240 4.222794 4.624217 7 C 4.970352 3.623890 3.007391 3.853579 3.956102 8 C 3.798903 5.128102 4.044629 3.158393 4.150911 9 C 4.662034 5.296100 4.367689 3.929852 4.714567 10 H 6.013186 5.049436 4.527514 5.059958 5.328744 11 H 5.121340 6.170773 5.242718 4.570015 5.462239 12 H 3.774160 5.978913 4.837230 3.463958 4.682814 13 H 5.758804 3.473328 3.213462 4.590546 4.397631 14 C 4.663964 5.279517 4.318424 3.913798 4.656978 15 H 4.333710 5.282942 4.297163 3.698673 4.446888 16 H 5.535723 6.331872 5.390241 4.892173 5.720516 17 C 5.352241 4.542708 3.855141 4.344335 4.634458 18 H 5.381981 4.195201 3.624843 4.359246 4.434216 19 H 6.402721 5.395451 4.825470 5.407972 5.688110 20 C 3.580397 2.476201 1.538169 2.396964 2.335547 21 H 4.280586 2.366362 1.834815 3.132629 2.845246 22 C 2.416878 3.530792 2.358188 1.425223 2.261379 23 H 2.497865 4.556098 3.397217 1.958391 3.130664 6 7 8 9 10 6 C 0.000000 7 C 1.493125 0.000000 8 C 2.349100 2.612600 0.000000 9 C 1.309647 2.392786 1.473491 0.000000 10 H 1.071796 2.227842 3.365972 2.097880 0.000000 11 H 2.112303 3.411326 2.213832 1.070522 2.507710 12 H 3.273170 3.686120 1.074150 2.134253 4.208636 13 H 2.107659 1.074234 3.679878 3.274936 2.379955 14 C 2.888163 2.524305 1.545083 2.536698 3.908674 15 H 3.806812 3.207363 2.150192 3.427425 4.857029 16 H 3.380861 3.297742 2.131798 2.890540 4.289728 17 C 2.521097 1.547030 2.571359 2.926056 3.370054 18 H 3.422457 2.141106 3.287243 3.863598 4.246709 19 H 2.887594 2.194361 3.297424 3.387257 3.515520 20 C 2.475439 1.622605 2.685997 2.913628 3.246042 21 H 2.303564 1.719963 3.347580 3.081898 2.731944 22 C 2.903178 2.584548 1.891349 2.633778 3.837420 23 H 2.939567 3.133581 1.439744 2.195259 3.851434 11 12 13 14 15 11 H 0.000000 12 H 2.429400 0.000000 13 H 4.204655 4.751370 0.000000 14 C 3.405920 2.193192 3.499405 0.000000 15 H 4.273883 2.537256 4.138172 1.077290 0.000000 16 H 3.538784 2.448620 4.201573 1.085780 1.756001 17 C 3.944319 3.521601 2.216525 1.572092 2.183987 18 H 4.911669 4.183324 2.562629 2.172419 2.278577 19 H 4.286811 4.172202 2.554088 2.215782 2.925798 20 C 3.869899 3.617619 2.201608 2.991831 3.250404 21 H 3.927925 4.302589 1.855120 3.784275 4.223017 22 C 3.432187 2.509532 3.470603 2.663200 2.739256 23 H 2.730110 1.683222 4.110475 2.734708 2.946610 16 17 18 19 20 16 H 0.000000 17 C 2.215400 0.000000 18 H 2.902196 1.079350 0.000000 19 H 2.374283 1.083423 1.755471 0.000000 20 C 4.016040 2.563443 2.689713 3.532739 0.000000 21 H 4.711977 3.114090 3.360073 3.890542 1.094881 22 C 3.648706 3.059553 3.303548 4.084593 1.482550 23 H 3.498311 3.529096 4.003177 4.436215 2.424018 21 22 23 21 H 0.000000 22 C 2.347201 0.000000 23 H 3.081964 1.108985 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.191242 2.284918 -0.005228 2 8 0 -2.245677 -2.216262 0.012234 3 6 0 -1.741029 -1.137772 -0.054827 4 6 0 -1.676589 1.201865 -0.024475 5 8 0 -2.467000 0.026008 -0.085271 6 6 0 1.898089 -0.614542 1.300037 7 6 0 1.256383 -1.292607 0.134763 8 6 0 1.479766 1.307725 0.016228 9 6 0 2.006949 0.689430 1.245441 10 1 0 2.217139 -1.195328 2.142439 11 1 0 2.405823 1.302610 2.027059 12 1 0 1.581764 2.377003 0.009985 13 1 0 1.211382 -2.349730 0.320353 14 6 0 1.986519 0.658357 -1.290984 15 1 0 1.372085 0.996716 -2.108626 16 1 0 2.999657 1.015130 -1.449679 17 6 0 1.931999 -0.910347 -1.203416 18 1 0 1.310870 -1.278707 -2.005605 19 1 0 2.916251 -1.352916 -1.299260 20 6 0 -0.265902 -0.731776 0.103711 21 1 0 -0.242634 -1.399191 0.971340 22 6 0 -0.326675 0.747476 0.025763 23 1 0 0.161958 1.620250 0.504668 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2704880 0.7324926 0.5682590 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 805.5508255275 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.44D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\final project\Dielsalder_react_prod_ENDO_Qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999967 0.007272 -0.002470 0.002487 Ang= 0.93 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.435159346 A.U. after 14 cycles NFock= 14 Conv=0.39D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000476463 0.000729846 -0.002842150 2 8 -0.000342137 0.001034543 0.001048569 3 6 -0.002024252 -0.000856819 0.044938045 4 6 -0.009518567 -0.000446478 0.035074839 5 8 0.000872724 0.000175927 -0.004646560 6 6 0.004358316 0.004188472 -0.002056232 7 6 -0.013110978 0.005912162 0.060346169 8 6 0.003491089 -0.004921297 0.045287937 9 6 0.001639770 -0.001922438 -0.001002440 10 1 0.000339010 -0.000124517 0.000235322 11 1 0.000193487 -0.000086154 0.000323928 12 1 -0.003179030 -0.004754211 0.004251074 13 1 0.001870868 0.005403871 0.009759029 14 6 0.002133959 0.003643176 -0.001410747 15 1 0.000988838 -0.002467725 -0.000127273 16 1 0.001032175 0.002349054 0.000149281 17 6 0.002809485 -0.007086000 -0.005052882 18 1 0.001072279 0.002209372 0.000373866 19 1 0.000995991 -0.002816843 -0.001481953 20 6 0.027238432 0.027817147 -0.054476601 21 1 -0.022856172 -0.036881623 -0.058034701 22 6 0.017802474 -0.013736528 -0.022547469 23 1 -0.016284225 0.022637064 -0.048109052 ------------------------------------------------------------------- Cartesian Forces: Max 0.060346169 RMS 0.018461315 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014126459 RMS 0.004417682 Search for a saddle point. Step number 26 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.02713 -0.00054 0.00118 0.00250 0.00448 Eigenvalues --- 0.00964 0.01177 0.01376 0.01452 0.01727 Eigenvalues --- 0.01899 0.02237 0.02627 0.02697 0.02785 Eigenvalues --- 0.03224 0.03579 0.03610 0.03820 0.04012 Eigenvalues --- 0.04187 0.04384 0.04713 0.04797 0.06077 Eigenvalues --- 0.06721 0.07061 0.07839 0.08023 0.08681 Eigenvalues --- 0.11844 0.11993 0.12373 0.12452 0.12945 Eigenvalues --- 0.13500 0.15985 0.17289 0.19558 0.19821 Eigenvalues --- 0.22033 0.23357 0.24044 0.24810 0.24974 Eigenvalues --- 0.25565 0.25981 0.27238 0.28475 0.29637 Eigenvalues --- 0.30016 0.30299 0.30707 0.30895 0.31622 Eigenvalues --- 0.33835 0.34533 0.35597 0.35646 0.45928 Eigenvalues --- 0.56822 0.85461 0.866911000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: A59 R18 A58 A55 R17 1 0.33253 -0.31795 0.27782 -0.23998 0.23379 D16 D75 A56 A57 D13 1 -0.22725 -0.18690 0.16860 0.16065 -0.15629 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00113 0.01611 -0.03372 -0.02713 2 R2 -0.00157 0.00324 -0.03330 -0.00054 3 R3 -0.01405 -0.00672 -0.00556 0.00118 4 R4 0.01147 0.00527 0.02253 0.00250 5 R5 -0.01434 0.03483 0.01078 0.00448 6 R6 -0.00160 -0.09726 0.01107 0.00964 7 R7 -0.00937 0.01278 0.01582 0.01177 8 R8 -0.01970 0.00328 -0.00154 0.01376 9 R9 -0.00136 0.00039 -0.01074 0.01452 10 R10 -0.02008 0.00297 0.01037 0.01727 11 R11 0.00450 -0.01150 0.00127 0.01899 12 R12 -0.09708 0.02038 -0.00601 0.02237 13 R13 -0.19067 -0.00826 0.00283 0.02627 14 R14 -0.01035 -0.01567 0.00968 0.02697 15 R15 -0.01748 0.00083 -0.00271 0.02785 16 R16 -0.01465 -0.00549 0.00754 0.03224 17 R17 -0.14810 0.23379 -0.00098 0.03579 18 R18 -0.16429 -0.31795 -0.00149 0.03610 19 R19 -0.00144 -0.00117 0.00094 0.03820 20 R20 -0.19673 -0.15310 -0.00271 0.04012 21 R21 -0.11071 0.00526 -0.00521 0.04187 22 R22 -0.00266 -0.00172 -0.00230 0.04384 23 R23 -0.00213 0.00068 0.00015 0.04713 24 R24 -0.01127 -0.01054 -0.00403 0.04797 25 R25 -0.00253 -0.00162 -0.00220 0.06077 26 R26 -0.00228 0.00129 0.00054 0.06721 27 R27 -0.02735 -0.01302 0.00380 0.07061 28 R28 0.05032 -0.01643 0.00018 0.07839 29 R29 -0.01051 0.07715 0.00067 0.08023 30 A1 -0.00535 0.00559 -0.00079 0.08681 31 A2 -0.01239 -0.00362 0.00040 0.11844 32 A3 0.01734 -0.00627 -0.00016 0.11993 33 A4 -0.00254 -0.00678 0.00005 0.12373 34 A5 -0.00613 0.03252 0.00018 0.12452 35 A6 0.00850 -0.02450 0.00082 0.12945 36 A7 0.00130 -0.00010 0.00021 0.13500 37 A8 -0.00243 0.02997 -0.00097 0.15985 38 A9 0.00234 -0.01303 0.00073 0.17289 39 A10 0.00004 -0.01672 0.00137 0.19558 40 A11 -0.02453 -0.00899 0.00139 0.19821 41 A12 0.00814 0.00293 0.00098 0.22033 42 A13 0.12361 0.00725 -0.00055 0.23357 43 A14 0.11410 0.00410 -0.00141 0.24044 44 A15 0.01764 0.01018 -0.00033 0.24810 45 A16 0.04722 0.00210 -0.00001 0.24974 46 A17 -0.16294 -0.01371 0.00121 0.25565 47 A18 -0.14312 -0.01673 0.00075 0.25981 48 A19 -0.01847 0.02683 0.00125 0.27238 49 A20 0.02546 0.01700 0.00146 0.28475 50 A21 0.13145 -0.01371 0.00014 0.29637 51 A22 0.15190 0.08487 0.00032 0.30016 52 A23 -0.00701 -0.02317 0.00205 0.30299 53 A24 -0.00358 0.05734 0.00002 0.30707 54 A25 -0.12628 -0.06963 0.00006 0.30895 55 A26 -0.13433 -0.14387 -0.00007 0.31622 56 A27 -0.00392 -0.00555 0.00053 0.33835 57 A28 0.00111 0.00444 -0.00042 0.34533 58 A29 0.00269 0.00127 -0.00002 0.35597 59 A30 0.00732 0.00849 0.00005 0.35646 60 A31 0.00149 -0.04562 0.00061 0.45928 61 A32 -0.01576 0.03629 -0.00113 0.56822 62 A33 -0.00241 0.00235 0.00043 0.85461 63 A34 0.00740 0.00774 0.00095 0.86691 64 A35 0.00219 -0.01045 0.000001000.00000 65 A36 0.00447 -0.00898 0.000001000.00000 66 A37 -0.00534 -0.00082 0.000001000.00000 67 A38 0.00328 0.01225 0.000001000.00000 68 A39 0.00256 0.00390 0.000001000.00000 69 A40 -0.00637 -0.00661 0.000001000.00000 70 A41 0.00138 0.00032 0.000001000.00000 71 A42 0.03766 0.01136 0.000001000.00000 72 A43 -0.02866 0.01092 0.000001000.00000 73 A44 -0.02396 -0.02890 0.000001000.00000 74 A45 -0.05455 -0.01005 0.000001000.00000 75 A46 0.01182 0.02166 0.000001000.00000 76 A47 -0.05261 -0.01799 0.000001000.00000 77 A48 -0.03119 -0.02411 0.000001000.00000 78 A49 0.02976 0.01499 0.000001000.00000 79 A50 0.04474 0.01472 0.000001000.00000 80 A51 0.01932 -0.02867 0.000001000.00000 81 A52 -0.00334 0.05318 0.000001000.00000 82 A53 -0.02729 0.11543 0.000001000.00000 83 A54 -0.01430 -0.02336 0.000001000.00000 84 A55 -0.02155 -0.23998 0.000001000.00000 85 A56 -0.03063 0.16860 0.000001000.00000 86 A57 -0.03486 0.16065 0.000001000.00000 87 A58 -0.00497 0.27782 0.000001000.00000 88 A59 0.03480 0.33253 0.000001000.00000 89 D1 -0.00676 -0.02839 0.000001000.00000 90 D2 -0.00332 -0.00146 0.000001000.00000 91 D3 -0.21127 -0.04153 0.000001000.00000 92 D4 -0.02711 -0.03020 0.000001000.00000 93 D5 0.00408 -0.00609 0.000001000.00000 94 D6 -0.21387 -0.06983 0.000001000.00000 95 D7 -0.02972 -0.05850 0.000001000.00000 96 D8 0.00147 -0.03439 0.000001000.00000 97 D9 0.01409 -0.01960 0.000001000.00000 98 D10 0.00583 0.04045 0.000001000.00000 99 D11 0.18867 0.14438 0.000001000.00000 100 D12 -0.01444 0.00437 0.000001000.00000 101 D13 0.02042 -0.15629 0.000001000.00000 102 D14 0.19844 0.07342 0.000001000.00000 103 D15 -0.00467 -0.06659 0.000001000.00000 104 D16 0.03019 -0.22725 0.000001000.00000 105 D17 -0.00196 -0.01702 0.000001000.00000 106 D18 -0.01215 -0.02561 0.000001000.00000 107 D19 0.10495 -0.01504 0.000001000.00000 108 D20 0.07026 -0.00900 0.000001000.00000 109 D21 -0.00363 -0.00985 0.000001000.00000 110 D22 -0.01382 -0.01843 0.000001000.00000 111 D23 0.10327 -0.00786 0.000001000.00000 112 D24 0.06859 -0.00183 0.000001000.00000 113 D25 0.00090 -0.00209 0.000001000.00000 114 D26 -0.00237 0.00253 0.000001000.00000 115 D27 0.00259 -0.00966 0.000001000.00000 116 D28 -0.00068 -0.00504 0.000001000.00000 117 D29 0.00074 0.01542 0.000001000.00000 118 D30 -0.00180 0.01603 0.000001000.00000 119 D31 -0.00203 0.00887 0.000001000.00000 120 D32 0.01313 0.01699 0.000001000.00000 121 D33 0.01059 0.01760 0.000001000.00000 122 D34 0.01036 0.01044 0.000001000.00000 123 D35 0.05701 0.01757 0.000001000.00000 124 D36 0.05447 0.01818 0.000001000.00000 125 D37 0.05424 0.01102 0.000001000.00000 126 D38 0.05673 0.00422 0.000001000.00000 127 D39 0.05419 0.00483 0.000001000.00000 128 D40 0.05396 -0.00233 0.000001000.00000 129 D41 0.14361 0.01317 0.000001000.00000 130 D42 -0.04203 0.00654 0.000001000.00000 131 D43 -0.08241 -0.02124 0.000001000.00000 132 D44 0.19796 0.00739 0.000001000.00000 133 D45 0.01232 0.00077 0.000001000.00000 134 D46 -0.02807 -0.02702 0.000001000.00000 135 D47 0.14987 0.01275 0.000001000.00000 136 D48 -0.03577 0.00612 0.000001000.00000 137 D49 -0.07615 -0.02166 0.000001000.00000 138 D50 0.04034 0.00927 0.000001000.00000 139 D51 -0.00719 0.01746 0.000001000.00000 140 D52 0.00273 0.05225 0.000001000.00000 141 D53 0.00586 0.04777 0.000001000.00000 142 D54 -0.00110 0.06022 0.000001000.00000 143 D55 0.00203 0.05574 0.000001000.00000 144 D56 -0.06591 -0.02173 0.000001000.00000 145 D57 -0.06278 -0.02620 0.000001000.00000 146 D58 -0.01978 -0.04409 0.000001000.00000 147 D59 -0.01665 -0.04856 0.000001000.00000 148 D60 -0.00538 -0.02808 0.000001000.00000 149 D61 -0.00362 -0.04554 0.000001000.00000 150 D62 -0.00946 -0.06608 0.000001000.00000 151 D63 -0.01491 0.00436 0.000001000.00000 152 D64 -0.01316 -0.01310 0.000001000.00000 153 D65 -0.01900 -0.03364 0.000001000.00000 154 D66 -0.09765 0.01965 0.000001000.00000 155 D67 -0.09589 0.00219 0.000001000.00000 156 D68 -0.10173 -0.01835 0.000001000.00000 157 D69 -0.15553 -0.02632 0.000001000.00000 158 D70 -0.15378 -0.04378 0.000001000.00000 159 D71 -0.15961 -0.06432 0.000001000.00000 160 D72 -0.13863 -0.13395 0.000001000.00000 161 D73 0.05757 0.00165 0.000001000.00000 162 D74 0.08757 0.15520 0.000001000.00000 163 D75 -0.19665 -0.18690 0.000001000.00000 164 D76 -0.00046 -0.05131 0.000001000.00000 165 D77 0.02954 0.10224 0.000001000.00000 166 D78 -0.11103 -0.14487 0.000001000.00000 167 D79 0.08516 -0.00927 0.000001000.00000 168 D80 0.11516 0.14428 0.000001000.00000 169 D81 -0.01181 0.13699 0.000001000.00000 170 D82 0.10221 0.13145 0.000001000.00000 171 D83 0.00932 0.04146 0.000001000.00000 172 D84 0.00679 0.03771 0.000001000.00000 173 D85 0.00625 0.03659 0.000001000.00000 174 D86 0.00541 0.00253 0.000001000.00000 175 D87 0.00288 -0.00122 0.000001000.00000 176 D88 0.00233 -0.00235 0.000001000.00000 177 D89 0.00207 0.00115 0.000001000.00000 178 D90 -0.00046 -0.00260 0.000001000.00000 179 D91 -0.00100 -0.00372 0.000001000.00000 180 D92 0.08898 0.01211 0.000001000.00000 181 D93 0.07998 0.01176 0.000001000.00000 182 D94 0.00102 0.06489 0.000001000.00000 183 D95 -0.12248 -0.01976 0.000001000.00000 184 D96 0.14184 0.08794 0.000001000.00000 185 D97 0.01834 0.00329 0.000001000.00000 186 D98 -0.12496 -0.07080 0.000001000.00000 187 D99 -0.12759 -0.06929 0.000001000.00000 188 D100 0.09620 0.08877 0.000001000.00000 189 D101 0.10613 0.09117 0.000001000.00000 190 D102 -0.00806 -0.08967 0.000001000.00000 191 D103 -0.02565 -0.11894 0.000001000.00000 192 D104 0.00834 -0.09302 0.000001000.00000 193 D105 -0.00924 -0.12229 0.000001000.00000 194 D106 -0.12606 -0.12021 0.000001000.00000 195 D107 -0.10782 -0.06006 0.000001000.00000 RFO step: Lambda0=2.278308307D-02 Lambda=-4.88819274D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.353 Iteration 1 RMS(Cart)= 0.02875462 RMS(Int)= 0.00140847 Iteration 2 RMS(Cart)= 0.00091846 RMS(Int)= 0.00095229 Iteration 3 RMS(Cart)= 0.00000377 RMS(Int)= 0.00095229 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00095229 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26629 -0.00046 0.00000 0.00192 0.00192 2.26821 R2 2.25370 0.00102 0.00000 0.00059 0.00059 2.25429 R3 2.59268 0.00014 0.00000 -0.00304 -0.00303 2.58965 R4 2.90672 0.00051 0.00000 0.01394 0.01419 2.92090 R5 2.67987 -0.00010 0.00000 0.01905 0.01872 2.69859 R6 2.69328 0.00392 0.00000 -0.02500 -0.02529 2.66800 R7 2.82160 0.00150 0.00000 0.00845 0.00897 2.83057 R8 2.47487 0.00012 0.00000 0.00439 0.00405 2.47892 R9 2.02540 -0.00008 0.00000 0.00017 0.00017 2.02557 R10 2.03001 -0.00027 0.00000 0.00018 0.00006 2.03007 R11 2.92346 -0.00093 0.00000 -0.00311 -0.00375 2.91971 R12 3.06628 -0.00839 0.00000 -0.05410 -0.05493 3.01135 R13 3.25026 0.01413 0.00000 0.08494 0.08554 3.33580 R14 2.78449 0.00119 0.00000 -0.00293 -0.00378 2.78071 R15 2.02985 0.00030 0.00000 -0.00042 -0.00163 2.02822 R16 2.91978 0.00015 0.00000 -0.00453 -0.00417 2.91562 R17 3.57413 -0.00236 0.00000 0.09580 0.09439 3.66852 R18 2.72072 0.01343 0.00000 -0.05778 -0.05710 2.66362 R19 2.02299 -0.00009 0.00000 -0.00042 -0.00042 2.02258 R20 3.18083 0.00860 0.00000 -0.01610 -0.01532 3.16551 R21 3.50567 0.01263 0.00000 0.09760 0.09820 3.60387 R22 2.03578 0.00002 0.00000 -0.00018 -0.00018 2.03561 R23 2.05183 0.00003 0.00000 0.00077 0.00077 2.05259 R24 2.97082 0.00014 0.00000 -0.00303 -0.00351 2.96731 R25 2.03968 0.00027 0.00000 0.00102 0.00102 2.04069 R26 2.04737 -0.00046 0.00000 -0.00110 -0.00110 2.04627 R27 2.06902 0.00334 0.00000 -0.00019 -0.00055 2.06848 R28 2.80161 -0.00191 0.00000 -0.01696 -0.01575 2.78587 R29 2.09568 -0.00246 0.00000 0.00980 0.01183 2.10751 A1 2.14650 0.00026 0.00000 0.00707 0.00670 2.15320 A2 2.26360 -0.00017 0.00000 -0.00104 -0.00109 2.26251 A3 1.86069 -0.00033 0.00000 -0.00841 -0.00827 1.85241 A4 2.10635 0.00015 0.00000 -0.00494 -0.00481 2.10154 A5 2.33758 0.00029 0.00000 0.01409 0.01423 2.35181 A6 1.83907 -0.00045 0.00000 -0.00867 -0.00925 1.82982 A7 1.99047 0.00030 0.00000 0.00027 0.00006 1.99053 A8 2.04356 -0.00165 0.00000 0.00518 0.00564 2.04919 A9 2.08891 0.00093 0.00000 0.00003 -0.00021 2.08870 A10 2.15024 0.00068 0.00000 -0.00550 -0.00576 2.14448 A11 1.90717 -0.00048 0.00000 -0.00277 -0.00292 1.90424 A12 1.95537 -0.00057 0.00000 -0.00353 -0.00351 1.95187 A13 1.83504 0.00059 0.00000 -0.00129 -0.00219 1.83285 A14 1.59391 -0.00320 0.00000 -0.01893 -0.01820 1.57571 A15 1.99423 0.00011 0.00000 0.00332 0.00355 1.99778 A16 1.87983 -0.00192 0.00000 -0.00362 -0.00426 1.87557 A17 1.88363 0.00230 0.00000 0.00768 0.00898 1.89261 A18 2.52639 0.00335 0.00000 0.00862 0.00748 2.53387 A19 1.96989 0.00020 0.00000 0.01540 0.01520 1.98509 A20 1.99554 -0.00050 0.00000 0.00614 0.00611 2.00165 A21 1.78566 0.00060 0.00000 -0.00448 -0.00423 1.78143 A22 1.70676 -0.00280 0.00000 0.02440 0.02446 1.73122 A23 1.96309 0.00114 0.00000 -0.00010 -0.00037 1.96273 A24 1.96665 -0.00276 0.00000 0.00648 0.00614 1.97279 A25 1.76504 0.00115 0.00000 -0.02838 -0.02821 1.73683 A26 2.31646 0.00297 0.00000 -0.05653 -0.05745 2.25900 A27 2.00736 -0.00033 0.00000 -0.00097 -0.00175 2.00561 A28 2.17832 0.00025 0.00000 0.00172 0.00211 2.18043 A29 2.09676 0.00004 0.00000 -0.00085 -0.00046 2.09630 A30 1.89976 -0.00031 0.00000 0.00145 0.00132 1.90108 A31 1.86669 0.00117 0.00000 -0.01201 -0.01221 1.85448 A32 1.94000 -0.00114 0.00000 0.00940 0.00985 1.94985 A33 1.89448 -0.00029 0.00000 -0.00096 -0.00088 1.89359 A34 1.91336 -0.00031 0.00000 0.00272 0.00237 1.91573 A35 1.94806 0.00089 0.00000 -0.00104 -0.00095 1.94711 A36 1.88587 -0.00016 0.00000 -0.00150 -0.00218 1.88369 A37 1.88308 -0.00025 0.00000 -0.00091 -0.00080 1.88229 A38 1.95231 0.00033 0.00000 0.00605 0.00633 1.95864 A39 1.89558 -0.00088 0.00000 -0.00273 -0.00248 1.89310 A40 1.95107 0.00072 0.00000 -0.00127 -0.00111 1.94997 A41 1.89403 0.00017 0.00000 0.00013 0.00000 1.89403 A42 2.51574 -0.00428 0.00000 -0.03916 -0.04189 2.47385 A43 1.51192 -0.00237 0.00000 -0.00470 -0.00019 1.51173 A44 1.79121 0.00100 0.00000 -0.00512 -0.00694 1.78427 A45 1.32246 0.01024 0.00000 0.06743 0.06924 1.39169 A46 1.96528 0.00182 0.00000 0.02976 0.02921 1.99449 A47 3.30313 -0.00137 0.00000 -0.00982 -0.00713 3.29600 A48 2.28477 -0.00754 0.00000 -0.03723 -0.03867 2.24610 A49 1.15416 -0.01014 0.00000 -0.06028 -0.06053 1.09363 A50 1.62174 -0.01329 0.00000 -0.07899 -0.07832 1.54341 A51 2.51499 0.00200 0.00000 0.00845 0.00858 2.52357 A52 1.93777 -0.00082 0.00000 0.01465 0.01460 1.95237 A53 1.75345 -0.00126 0.00000 0.05558 0.05577 1.80922 A54 1.83037 -0.00123 0.00000 -0.02291 -0.02314 1.80723 A55 0.86087 0.00724 0.00000 -0.06451 -0.06373 0.79714 A56 3.69122 -0.00208 0.00000 0.07023 0.07037 3.76159 A57 2.65106 -0.00568 0.00000 0.03011 0.02914 2.68020 A58 1.65686 -0.00733 0.00000 0.08576 0.08593 1.74279 A59 2.21251 -0.01049 0.00000 0.09205 0.09171 2.30423 D1 3.03203 0.00146 0.00000 0.01537 0.01414 3.04617 D2 0.04425 0.00296 0.00000 0.03028 0.03007 0.07431 D3 0.27091 0.01028 0.00000 0.07803 0.07610 0.34701 D4 -0.77412 -0.00920 0.00000 -0.07764 -0.07798 -0.85210 D5 -3.05889 -0.00167 0.00000 -0.04040 -0.03931 -3.09820 D6 -3.03848 0.00869 0.00000 0.06267 0.05968 -2.97879 D7 2.19968 -0.01079 0.00000 -0.09300 -0.09440 2.10528 D8 -0.08509 -0.00326 0.00000 -0.05577 -0.05573 -0.14082 D9 -3.10490 -0.00086 0.00000 -0.01317 -0.01314 -3.11803 D10 0.01868 -0.00146 0.00000 0.01008 0.01042 0.02911 D11 -0.11367 -0.00813 0.00000 0.00052 0.00019 -0.11348 D12 3.04246 -0.00153 0.00000 -0.02251 -0.02282 3.01964 D13 0.39140 0.00415 0.00000 -0.05262 -0.05196 0.33944 D14 3.04944 -0.00742 0.00000 -0.02690 -0.02806 3.02138 D15 -0.07762 -0.00081 0.00000 -0.04993 -0.05107 -0.12869 D16 -2.72868 0.00486 0.00000 -0.08003 -0.08021 -2.80889 D17 -3.11865 0.00215 0.00000 0.00239 0.00312 -3.11553 D18 0.93629 0.00281 0.00000 0.00284 0.00336 0.93965 D19 -1.10515 0.00001 0.00000 -0.00375 -0.00426 -1.10941 D20 -1.73318 0.00169 0.00000 0.01172 0.01258 -1.72059 D21 -0.00919 0.00080 0.00000 -0.00724 -0.00683 -0.01602 D22 -2.23744 0.00145 0.00000 -0.00678 -0.00658 -2.24403 D23 2.00431 -0.00135 0.00000 -0.01338 -0.01421 1.99010 D24 1.37628 0.00034 0.00000 0.00209 0.00264 1.37892 D25 -0.00739 -0.00061 0.00000 -0.01178 -0.01185 -0.01924 D26 3.09272 -0.00168 0.00000 -0.01437 -0.01458 3.07815 D27 -3.11561 0.00079 0.00000 -0.00190 -0.00168 -3.11730 D28 -0.01550 -0.00027 0.00000 -0.00450 -0.00441 -0.01991 D29 -0.91010 -0.00258 0.00000 -0.00095 -0.00084 -0.91094 D30 -2.95654 -0.00132 0.00000 0.00354 0.00366 -2.95288 D31 1.24473 -0.00156 0.00000 0.00037 0.00039 1.24512 D32 -3.09103 -0.00154 0.00000 0.00308 0.00320 -3.08783 D33 1.14571 -0.00029 0.00000 0.00757 0.00770 1.15341 D34 -0.93620 -0.00053 0.00000 0.00440 0.00443 -0.93177 D35 1.10191 -0.00080 0.00000 0.00016 -0.00004 1.10188 D36 -0.94453 0.00046 0.00000 0.00465 0.00446 -0.94007 D37 -3.02644 0.00022 0.00000 0.00148 0.00119 -3.02525 D38 1.32425 -0.00595 0.00000 -0.03935 -0.03913 1.28512 D39 -0.72219 -0.00469 0.00000 -0.03485 -0.03463 -0.75683 D40 -2.80411 -0.00493 0.00000 -0.03803 -0.03790 -2.84201 D41 -2.35857 -0.01023 0.00000 -0.10648 -0.10361 -2.46219 D42 -1.25954 0.00656 0.00000 0.03650 0.03560 -1.22394 D43 0.98209 0.00253 0.00000 0.02170 0.02361 1.00570 D44 -0.32625 -0.01138 0.00000 -0.11196 -0.10997 -0.43622 D45 0.77278 0.00542 0.00000 0.03102 0.02924 0.80203 D46 3.01442 0.00139 0.00000 0.01622 0.01725 3.03167 D47 1.83483 -0.01102 0.00000 -0.10551 -0.10283 1.73199 D48 2.93386 0.00577 0.00000 0.03748 0.03637 2.97024 D49 -1.10769 0.00174 0.00000 0.02267 0.02439 -1.08330 D50 1.97567 0.00547 0.00000 0.02761 0.02660 2.00227 D51 -0.34693 0.00845 0.00000 0.06077 0.05970 -0.28723 D52 3.13633 -0.00331 0.00000 0.00195 0.00207 3.13841 D53 0.03412 -0.00230 0.00000 0.00435 0.00459 0.03871 D54 -0.87356 -0.00195 0.00000 0.02217 0.02224 -0.85132 D55 2.30741 -0.00094 0.00000 0.02457 0.02476 2.33217 D56 1.01826 -0.00047 0.00000 -0.01092 -0.01053 1.00773 D57 -2.08396 0.00053 0.00000 -0.00852 -0.00801 -2.09197 D58 1.64726 -0.00094 0.00000 -0.02795 -0.02910 1.61816 D59 -1.45495 0.00007 0.00000 -0.02555 -0.02659 -1.48154 D60 2.89346 0.00098 0.00000 -0.00796 -0.00774 2.88573 D61 -1.34609 0.00112 0.00000 -0.01481 -0.01463 -1.36072 D62 0.78437 0.00228 0.00000 -0.01821 -0.01785 0.76652 D63 -1.11309 0.00188 0.00000 0.01979 0.01979 -1.09331 D64 0.93054 0.00201 0.00000 0.01294 0.01289 0.94343 D65 3.06100 0.00318 0.00000 0.00954 0.00968 3.07067 D66 0.98904 -0.00016 0.00000 0.01049 0.01033 0.99938 D67 3.03268 -0.00003 0.00000 0.00364 0.00344 3.03612 D68 -1.12005 0.00114 0.00000 0.00025 0.00022 -1.11983 D69 0.65368 0.00316 0.00000 0.01044 0.01074 0.66441 D70 2.69731 0.00329 0.00000 0.00359 0.00384 2.70115 D71 -1.45542 0.00445 0.00000 0.00020 0.00062 -1.45479 D72 2.18324 0.00737 0.00000 0.00112 0.00126 2.18450 D73 -0.97239 0.00100 0.00000 0.02352 0.02339 -0.94900 D74 1.50504 -0.00570 0.00000 0.04215 0.04294 1.54798 D75 0.06294 0.00818 0.00000 -0.01787 -0.01753 0.04540 D76 -3.09270 0.00180 0.00000 0.00454 0.00460 -3.08810 D77 -0.61526 -0.00489 0.00000 0.02317 0.02415 -0.59111 D78 -2.03668 0.00744 0.00000 -0.00381 -0.00321 -2.03988 D79 1.09087 0.00106 0.00000 0.01859 0.01893 1.10980 D80 -2.71488 -0.00563 0.00000 0.03722 0.03848 -2.67640 D81 -1.75006 -0.00491 0.00000 0.03913 0.04031 -1.70975 D82 0.58571 -0.00654 0.00000 0.02338 0.02422 0.60993 D83 0.09089 -0.00015 0.00000 0.01288 0.01293 0.10381 D84 2.12925 -0.00101 0.00000 0.00954 0.00949 2.13873 D85 -2.06470 -0.00093 0.00000 0.00713 0.00720 -2.05750 D86 -2.01019 0.00116 0.00000 0.00326 0.00329 -2.00690 D87 0.02817 0.00031 0.00000 -0.00009 -0.00015 0.02802 D88 2.11741 0.00039 0.00000 -0.00249 -0.00244 2.11498 D89 2.17336 0.00115 0.00000 0.00331 0.00343 2.17679 D90 -2.07147 0.00030 0.00000 -0.00004 -0.00001 -2.07147 D91 0.01778 0.00038 0.00000 -0.00245 -0.00230 0.01548 D92 2.59157 -0.00897 0.00000 -0.07812 -0.07648 2.51509 D93 2.19570 -0.00970 0.00000 -0.07862 -0.07730 2.11840 D94 0.10026 0.00245 0.00000 0.06582 0.06696 0.16722 D95 -3.03251 0.00643 0.00000 0.05169 0.05309 -2.97942 D96 3.12285 -0.00585 0.00000 -0.01649 -0.01855 3.10430 D97 -0.00992 -0.00187 0.00000 -0.03062 -0.03242 -0.04234 D98 -2.77343 0.00820 0.00000 0.04170 0.04472 -2.72871 D99 -2.63008 0.00837 0.00000 0.03433 0.03669 -2.59340 D100 2.79870 -0.00719 0.00000 -0.01864 -0.01880 2.77991 D101 2.64426 -0.00844 0.00000 -0.02805 -0.02743 2.61683 D102 -0.13044 -0.00060 0.00000 -0.05253 -0.05318 -0.18362 D103 -0.22835 -0.00052 0.00000 -0.07104 -0.07289 -0.30124 D104 -0.09251 -0.00176 0.00000 -0.06556 -0.06512 -0.15763 D105 -0.19042 -0.00169 0.00000 -0.08407 -0.08483 -0.27526 D106 -2.75814 0.00534 0.00000 -0.02111 -0.02114 -2.77928 D107 -2.32003 0.00425 0.00000 -0.00324 -0.00106 -2.32109 Item Value Threshold Converged? Maximum Force 0.014126 0.000450 NO RMS Force 0.004418 0.000300 NO Maximum Displacement 0.186694 0.001800 NO RMS Displacement 0.028934 0.001200 NO Predicted change in Energy=-1.342752D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.028280 0.979626 -0.874689 2 8 0 0.264122 5.468759 -0.494014 3 6 0 0.680471 4.351131 -0.469224 4 6 0 0.608338 2.015792 -0.699839 5 8 0 -0.112482 3.247312 -0.644606 6 6 0 4.447977 3.669220 -1.314345 7 6 0 3.636836 4.316226 -0.234040 8 6 0 3.757803 1.697699 -0.242392 9 6 0 4.499510 2.358513 -1.327969 10 1 0 4.923858 4.277873 -2.057320 11 1 0 4.995068 1.772424 -2.073937 12 1 0 3.810037 0.626132 -0.273352 13 1 0 3.665147 5.382259 -0.363725 14 6 0 4.039125 2.261002 1.166159 15 1 0 3.280520 1.904672 1.842842 16 1 0 4.995911 1.848475 1.473049 17 6 0 4.059553 3.831097 1.170638 18 1 0 3.321784 4.180765 1.877455 19 1 0 5.027328 4.218519 1.463647 20 6 0 2.139371 3.841554 -0.501719 21 1 0 2.286400 4.512816 -1.353728 22 6 0 1.959095 2.378410 -0.506806 23 1 0 2.525813 1.501359 -0.898455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.511414 0.000000 3 C 3.457861 1.192918 0.000000 4 C 1.200284 3.476180 2.347806 0.000000 5 O 2.283671 2.258171 1.370383 1.428031 0.000000 6 C 5.192392 4.627734 3.920884 4.225431 4.628643 7 C 4.956310 3.573670 2.965910 3.831549 3.920271 8 C 3.850295 5.146845 4.069659 3.198370 4.188338 9 C 4.700925 5.320491 4.392383 3.956416 4.746306 10 H 6.020277 5.057200 4.531418 5.058011 5.331279 11 H 5.170659 6.208132 5.276418 4.603344 5.505029 12 H 3.845550 6.006101 4.869104 3.516238 4.732290 13 H 5.733330 3.404618 3.159533 4.559622 4.348261 14 C 4.679089 5.224608 4.280617 3.913104 4.635463 15 H 4.337943 5.221328 4.253359 3.690275 4.416168 16 H 5.562745 6.274203 5.353385 4.899004 5.704111 17 C 5.344662 4.456265 3.791804 4.324916 4.587132 18 H 5.354322 4.078246 3.537296 4.323464 4.361915 19 H 6.399119 5.299402 4.759070 5.390747 5.639647 20 C 3.575814 2.482824 1.545676 2.390966 2.333320 21 H 4.220429 2.396360 1.840515 3.078732 2.803388 22 C 2.412464 3.524678 2.351153 1.411843 2.250647 23 H 2.551557 4.584657 3.422094 1.995195 3.173861 6 7 8 9 10 6 C 0.000000 7 C 1.497874 0.000000 8 C 2.347833 2.621334 0.000000 9 C 1.311791 2.402817 1.471490 0.000000 10 H 1.071883 2.232095 3.363175 2.096656 0.000000 11 H 2.115213 3.420665 2.211553 1.070302 2.506516 12 H 3.278874 3.694366 1.073286 2.142133 4.214066 13 H 2.109740 1.074265 3.687722 3.281611 2.381656 14 C 2.881517 2.519195 1.542877 2.538137 3.904016 15 H 3.800581 3.202498 2.149148 3.427236 4.852206 16 H 3.374153 3.294091 2.120939 2.890027 4.286102 17 C 2.520360 1.545043 2.576644 2.933445 3.371401 18 H 3.423094 2.139163 3.293855 3.870708 4.249532 19 H 2.890435 2.196624 3.297999 3.395782 3.522987 20 C 2.453512 1.593539 2.698645 2.907294 3.219260 21 H 2.320694 1.765227 3.365261 3.088616 2.739786 22 C 2.917677 2.577663 1.941296 2.669909 3.847319 23 H 2.926995 3.098273 1.409527 2.194237 3.847417 11 12 13 14 15 11 H 0.000000 12 H 2.441391 0.000000 13 H 4.210039 4.759192 0.000000 14 C 3.413321 2.190314 3.496091 0.000000 15 H 4.277654 2.528504 4.136482 1.077196 0.000000 16 H 3.547802 2.439332 4.199083 1.086185 1.755697 17 C 3.954819 3.524084 2.217189 1.570234 2.184002 18 H 4.920720 4.183274 2.566003 2.169334 2.276730 19 H 4.301037 4.171835 2.559124 2.212898 2.923870 20 C 3.861111 3.630732 2.172742 2.981447 3.248184 21 H 3.919864 4.312192 1.907087 3.806908 4.243671 22 C 3.469906 2.559485 3.457484 2.671914 2.737049 23 H 2.748173 1.675114 4.079878 2.670169 2.871751 16 17 18 19 20 16 H 0.000000 17 C 2.213370 0.000000 18 H 2.899279 1.079889 0.000000 19 H 2.370271 1.082839 1.755432 0.000000 20 C 4.003984 2.546366 2.678364 3.513554 0.000000 21 H 4.736120 3.159309 3.409225 3.941687 1.094591 22 C 3.663729 3.055493 3.284830 4.084451 1.474217 23 H 3.441788 3.472921 3.939348 4.384069 2.404839 21 22 23 21 H 0.000000 22 C 2.319503 0.000000 23 H 3.055072 1.115248 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.205683 2.287479 -0.007164 2 8 0 -2.218939 -2.223902 0.003795 3 6 0 -1.729376 -1.137201 -0.045846 4 6 0 -1.677267 1.209780 -0.011884 5 8 0 -2.463517 0.019506 -0.077682 6 6 0 1.913976 -0.591740 1.296461 7 6 0 1.225612 -1.285044 0.161072 8 6 0 1.519411 1.313655 -0.017354 9 6 0 2.050774 0.710360 1.215111 10 1 0 2.235814 -1.158454 2.147454 11 1 0 2.471717 1.331215 1.978585 12 1 0 1.638366 2.379359 -0.062814 13 1 0 1.163376 -2.335651 0.376473 14 6 0 1.962561 0.615102 -1.319703 15 1 0 1.335118 0.952113 -2.127842 16 1 0 2.979093 0.946227 -1.511579 17 6 0 1.878096 -0.948153 -1.198313 18 1 0 1.228232 -1.317155 -1.977849 19 1 0 2.849838 -1.412114 -1.312325 20 6 0 -0.259570 -0.707471 0.164197 21 1 0 -0.282324 -1.308928 1.078452 22 6 0 -0.340178 0.758217 0.027900 23 1 0 0.221638 1.633690 0.430002 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2677861 0.7344780 0.5691747 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 805.7373786602 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.54D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\final project\Dielsalder_react_prod_ENDO_Qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999966 0.007039 -0.004002 0.001221 Ang= 0.94 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.448193730 A.U. after 14 cycles NFock= 14 Conv=0.66D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000320555 0.000744091 -0.002923976 2 8 -0.000299227 0.000487739 0.001883042 3 6 0.001750870 -0.002427496 0.039440198 4 6 -0.009225122 -0.000925212 0.031560179 5 8 0.000380302 0.000783882 -0.004262465 6 6 0.004651718 0.003708188 -0.001583566 7 6 -0.012341677 0.005882586 0.053195938 8 6 0.006305773 -0.004858876 0.038381584 9 6 0.001078455 -0.000831531 -0.000585865 10 1 0.000387471 -0.000080144 0.000277109 11 1 0.000199815 -0.000022953 0.000316276 12 1 -0.002802186 -0.005220927 0.003088086 13 1 0.002282099 0.005593762 0.009684568 14 6 0.000907423 0.002646262 -0.000814191 15 1 0.001094941 -0.002357785 -0.000012585 16 1 0.000894391 0.002204140 0.000098032 17 6 0.001984757 -0.007285947 -0.004614794 18 1 0.001176481 0.002155051 0.000412680 19 1 0.001070317 -0.002559816 -0.001648722 20 6 0.019945280 0.030293029 -0.050132406 21 1 -0.019819987 -0.036350250 -0.052443576 22 6 0.014097254 -0.009696368 -0.019232349 23 1 -0.014039704 0.018118577 -0.040083196 ------------------------------------------------------------------- Cartesian Forces: Max 0.053195938 RMS 0.016440907 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013093013 RMS 0.003992256 Search for a saddle point. Step number 27 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.02658 0.00069 0.00118 0.00310 0.00497 Eigenvalues --- 0.00992 0.01146 0.01374 0.01448 0.01726 Eigenvalues --- 0.01896 0.02248 0.02625 0.02674 0.02773 Eigenvalues --- 0.03253 0.03573 0.03589 0.03797 0.04010 Eigenvalues --- 0.04176 0.04374 0.04681 0.04807 0.06055 Eigenvalues --- 0.06707 0.07022 0.07839 0.08016 0.08670 Eigenvalues --- 0.11823 0.11989 0.12354 0.12426 0.12886 Eigenvalues --- 0.13459 0.15921 0.17202 0.19450 0.19647 Eigenvalues --- 0.22019 0.23205 0.24023 0.24751 0.24950 Eigenvalues --- 0.25527 0.25913 0.27251 0.28452 0.29637 Eigenvalues --- 0.30014 0.30239 0.30706 0.30865 0.31576 Eigenvalues --- 0.33810 0.34521 0.35597 0.35646 0.45802 Eigenvalues --- 0.56724 0.85465 0.866871000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: A59 R18 A58 A55 R17 1 0.33103 -0.31514 0.27621 -0.23233 0.22248 D16 D75 A56 D74 A57 1 -0.21760 -0.18633 0.16572 0.16333 0.15617 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00153 0.01601 -0.02913 -0.02658 2 R2 -0.00223 0.00358 -0.01862 0.00069 3 R3 -0.01398 -0.00402 -0.00679 0.00118 4 R4 0.01343 -0.00388 -0.02426 0.00310 5 R5 -0.01116 0.03549 0.01912 0.00497 6 R6 -0.00400 -0.09229 0.01383 0.00992 7 R7 -0.01011 0.01230 0.01486 0.01146 8 R8 -0.01972 0.00406 -0.00146 0.01374 9 R9 -0.00194 0.00033 -0.01011 0.01448 10 R10 -0.02072 0.00305 0.01011 0.01726 11 R11 0.00651 -0.01223 0.00165 0.01896 12 R12 -0.10205 0.03389 -0.00665 0.02248 13 R13 -0.18480 -0.01306 0.00348 0.02625 14 R14 -0.01061 -0.01460 0.00875 0.02674 15 R15 -0.01812 -0.00049 -0.00054 0.02773 16 R16 -0.01785 -0.00625 0.00757 0.03253 17 R17 -0.13988 0.22248 -0.00154 0.03573 18 R18 -0.16680 -0.31514 -0.00268 0.03589 19 R19 -0.00209 -0.00119 -0.00160 0.03797 20 R20 -0.19617 -0.14965 -0.00240 0.04010 21 R21 -0.09496 0.00336 -0.00425 0.04176 22 R22 -0.00383 -0.00176 -0.00191 0.04374 23 R23 -0.00302 0.00055 0.00083 0.04681 24 R24 -0.01039 -0.01194 -0.00409 0.04807 25 R25 -0.00358 -0.00188 -0.00152 0.06055 26 R26 -0.00333 0.00139 0.00040 0.06707 27 R27 -0.02128 -0.01263 0.00310 0.07022 28 R28 0.04867 -0.01562 0.00019 0.07839 29 R29 -0.00512 0.09425 0.00051 0.08016 30 A1 -0.00189 0.00445 -0.00052 0.08670 31 A2 -0.01325 -0.00148 0.00062 0.11823 32 A3 0.01470 -0.00701 -0.00022 0.11989 33 A4 -0.00115 -0.00612 0.00002 0.12354 34 A5 -0.00601 0.03265 0.00018 0.12426 35 A6 0.00724 -0.02690 0.00074 0.12886 36 A7 0.00263 0.00004 0.00013 0.13459 37 A8 -0.00344 0.02813 -0.00151 0.15921 38 A9 0.00348 -0.01247 0.00050 0.17202 39 A10 -0.00015 -0.01535 0.00071 0.19450 40 A11 -0.02508 -0.00823 0.00224 0.19647 41 A12 0.00946 0.00388 0.00109 0.22019 42 A13 0.12785 0.00855 -0.00046 0.23205 43 A14 0.10706 0.00615 -0.00157 0.24023 44 A15 0.01843 0.00978 -0.00033 0.24751 45 A16 0.04851 0.00382 0.00001 0.24950 46 A17 -0.16896 -0.01791 0.00128 0.25527 47 A18 -0.14320 -0.02092 0.00049 0.25913 48 A19 -0.01796 0.02624 0.00227 0.27251 49 A20 0.03083 0.01630 0.00193 0.28452 50 A21 0.13098 -0.01271 0.00003 0.29637 51 A22 0.15135 0.08721 0.00050 0.30014 52 A23 -0.01013 -0.02462 0.00210 0.30239 53 A24 -0.00595 0.05303 -0.00006 0.30706 54 A25 -0.12836 -0.06461 -0.00038 0.30865 55 A26 -0.13839 -0.14739 -0.00019 0.31576 56 A27 -0.00433 -0.00542 0.00098 0.33810 57 A28 0.00100 0.00408 -0.00038 0.34521 58 A29 0.00313 0.00152 0.00000 0.35597 59 A30 0.00913 0.00822 0.00009 0.35646 60 A31 0.00086 -0.04427 0.00036 0.45802 61 A32 -0.01861 0.03483 -0.00044 0.56724 62 A33 -0.00284 0.00206 -0.00017 0.85465 63 A34 0.00746 0.00754 0.00061 0.86687 64 A35 0.00425 -0.01003 0.000001000.00000 65 A36 0.00533 -0.00797 0.000001000.00000 66 A37 -0.00687 -0.00017 0.000001000.00000 67 A38 0.00463 0.00991 0.000001000.00000 68 A39 0.00006 0.00375 0.000001000.00000 69 A40 -0.00527 -0.00612 0.000001000.00000 70 A41 0.00186 0.00070 0.000001000.00000 71 A42 0.05013 0.01609 0.000001000.00000 72 A43 -0.03125 0.01276 0.000001000.00000 73 A44 -0.02256 -0.02554 0.000001000.00000 74 A45 -0.05125 -0.01857 0.000001000.00000 75 A46 0.01572 0.01881 0.000001000.00000 76 A47 -0.05381 -0.01278 0.000001000.00000 77 A48 -0.04836 -0.02252 0.000001000.00000 78 A49 0.02366 0.02284 0.000001000.00000 79 A50 0.03105 0.02239 0.000001000.00000 80 A51 0.01903 -0.02852 0.000001000.00000 81 A52 -0.00247 0.04975 0.000001000.00000 82 A53 -0.01766 0.11597 0.000001000.00000 83 A54 -0.01754 -0.02187 0.000001000.00000 84 A55 -0.02522 -0.23233 0.000001000.00000 85 A56 -0.02013 0.16572 0.000001000.00000 86 A57 -0.04475 0.15617 0.000001000.00000 87 A58 0.00080 0.27621 0.000001000.00000 88 A59 0.03869 0.33103 0.000001000.00000 89 D1 -0.00547 -0.02626 0.000001000.00000 90 D2 -0.00178 -0.00342 0.000001000.00000 91 D3 -0.20438 -0.04903 0.000001000.00000 92 D4 -0.04560 -0.02600 0.000001000.00000 93 D5 0.00277 -0.00348 0.000001000.00000 94 D6 -0.20658 -0.07308 0.000001000.00000 95 D7 -0.04780 -0.05005 0.000001000.00000 96 D8 0.00057 -0.02754 0.000001000.00000 97 D9 0.01617 -0.01858 0.000001000.00000 98 D10 0.00555 0.03752 0.000001000.00000 99 D11 0.19218 0.14389 0.000001000.00000 100 D12 -0.01817 0.00695 0.000001000.00000 101 D13 0.02658 -0.14923 0.000001000.00000 102 D14 0.20512 0.07552 0.000001000.00000 103 D15 -0.00523 -0.06142 0.000001000.00000 104 D16 0.03952 -0.21760 0.000001000.00000 105 D17 -0.00280 -0.01714 0.000001000.00000 106 D18 -0.01462 -0.02649 0.000001000.00000 107 D19 0.10645 -0.01217 0.000001000.00000 108 D20 0.07462 -0.00710 0.000001000.00000 109 D21 -0.00569 -0.00937 0.000001000.00000 110 D22 -0.01752 -0.01872 0.000001000.00000 111 D23 0.10356 -0.00440 0.000001000.00000 112 D24 0.07173 0.00067 0.000001000.00000 113 D25 0.00123 -0.00165 0.000001000.00000 114 D26 -0.00405 0.00319 0.000001000.00000 115 D27 0.00413 -0.00981 0.000001000.00000 116 D28 -0.00115 -0.00498 0.000001000.00000 117 D29 -0.00069 0.01626 0.000001000.00000 118 D30 0.00006 0.01614 0.000001000.00000 119 D31 -0.00055 0.00943 0.000001000.00000 120 D32 0.01078 0.01638 0.000001000.00000 121 D33 0.01153 0.01626 0.000001000.00000 122 D34 0.01092 0.00955 0.000001000.00000 123 D35 0.05818 0.01803 0.000001000.00000 124 D36 0.05893 0.01791 0.000001000.00000 125 D37 0.05832 0.01120 0.000001000.00000 126 D38 0.04855 0.00652 0.000001000.00000 127 D39 0.04930 0.00640 0.000001000.00000 128 D40 0.04869 -0.00030 0.000001000.00000 129 D41 0.13261 0.01884 0.000001000.00000 130 D42 -0.02508 0.00476 0.000001000.00000 131 D43 -0.08706 -0.02561 0.000001000.00000 132 D44 0.18749 0.01528 0.000001000.00000 133 D45 0.02980 0.00120 0.000001000.00000 134 D46 -0.03218 -0.02917 0.000001000.00000 135 D47 0.13725 0.01866 0.000001000.00000 136 D48 -0.02044 0.00458 0.000001000.00000 137 D49 -0.08242 -0.02579 0.000001000.00000 138 D50 0.05365 0.00865 0.000001000.00000 139 D51 0.00929 0.01494 0.000001000.00000 140 D52 0.00213 0.05258 0.000001000.00000 141 D53 0.00719 0.04791 0.000001000.00000 142 D54 -0.00027 0.05853 0.000001000.00000 143 D55 0.00479 0.05387 0.000001000.00000 144 D56 -0.06670 -0.01732 0.000001000.00000 145 D57 -0.06164 -0.02198 0.000001000.00000 146 D58 -0.02334 -0.04954 0.000001000.00000 147 D59 -0.01828 -0.05421 0.000001000.00000 148 D60 -0.01013 -0.02697 0.000001000.00000 149 D61 -0.00844 -0.04394 0.000001000.00000 150 D62 -0.01366 -0.06446 0.000001000.00000 151 D63 -0.01660 0.00296 0.000001000.00000 152 D64 -0.01491 -0.01401 0.000001000.00000 153 D65 -0.02014 -0.03453 0.000001000.00000 154 D66 -0.10146 0.01708 0.000001000.00000 155 D67 -0.09977 0.00011 0.000001000.00000 156 D68 -0.10500 -0.02041 0.000001000.00000 157 D69 -0.15375 -0.02630 0.000001000.00000 158 D70 -0.15206 -0.04327 0.000001000.00000 159 D71 -0.15729 -0.06379 0.000001000.00000 160 D72 -0.14557 -0.13496 0.000001000.00000 161 D73 0.05520 -0.00443 0.000001000.00000 162 D74 0.08456 0.16333 0.000001000.00000 163 D75 -0.20472 -0.18633 0.000001000.00000 164 D76 -0.00395 -0.05580 0.000001000.00000 165 D77 0.02541 0.11196 0.000001000.00000 166 D78 -0.11546 -0.14281 0.000001000.00000 167 D79 0.08532 -0.01229 0.000001000.00000 168 D80 0.11468 0.15547 0.000001000.00000 169 D81 -0.01133 0.14699 0.000001000.00000 170 D82 0.09516 0.13932 0.000001000.00000 171 D83 0.01319 0.03917 0.000001000.00000 172 D84 0.00797 0.03668 0.000001000.00000 173 D85 0.00710 0.03624 0.000001000.00000 174 D86 0.00883 0.00077 0.000001000.00000 175 D87 0.00361 -0.00171 0.000001000.00000 176 D88 0.00274 -0.00215 0.000001000.00000 177 D89 0.00467 -0.00036 0.000001000.00000 178 D90 -0.00055 -0.00284 0.000001000.00000 179 D91 -0.00142 -0.00328 0.000001000.00000 180 D92 0.08409 0.01883 0.000001000.00000 181 D93 0.07200 0.01887 0.000001000.00000 182 D94 0.00154 0.05970 0.000001000.00000 183 D95 -0.12367 -0.02209 0.000001000.00000 184 D96 0.15038 0.09233 0.000001000.00000 185 D97 0.02517 0.01053 0.000001000.00000 186 D98 -0.13131 -0.07499 0.000001000.00000 187 D99 -0.13146 -0.07351 0.000001000.00000 188 D100 0.09335 0.09031 0.000001000.00000 189 D101 0.09990 0.09296 0.000001000.00000 190 D102 -0.01217 -0.09246 0.000001000.00000 191 D103 -0.03256 -0.12564 0.000001000.00000 192 D104 0.00233 -0.09452 0.000001000.00000 193 D105 -0.01806 -0.12770 0.000001000.00000 194 D106 -0.12979 -0.12707 0.000001000.00000 195 D107 -0.10387 -0.05015 0.000001000.00000 RFO step: Lambda0=1.873194754D-02 Lambda=-4.36365898D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.406 Iteration 1 RMS(Cart)= 0.02791960 RMS(Int)= 0.00115979 Iteration 2 RMS(Cart)= 0.00083057 RMS(Int)= 0.00077524 Iteration 3 RMS(Cart)= 0.00000153 RMS(Int)= 0.00077524 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00077524 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26821 -0.00037 0.00000 0.00211 0.00211 2.27032 R2 2.25429 0.00052 0.00000 0.00133 0.00133 2.25562 R3 2.58965 0.00031 0.00000 0.00013 0.00025 2.58989 R4 2.92090 -0.00117 0.00000 0.00054 0.00061 2.92152 R5 2.69859 0.00028 0.00000 0.01949 0.01945 2.71804 R6 2.66800 0.00419 0.00000 -0.02029 -0.02047 2.64753 R7 2.83057 0.00165 0.00000 0.00964 0.01010 2.84068 R8 2.47892 0.00028 0.00000 0.00398 0.00393 2.48285 R9 2.02557 -0.00007 0.00000 0.00009 0.00009 2.02566 R10 2.03007 -0.00027 0.00000 0.00003 0.00001 2.03008 R11 2.91971 -0.00096 0.00000 -0.00545 -0.00596 2.91375 R12 3.01135 -0.00713 0.00000 -0.03936 -0.04043 2.97092 R13 3.33580 0.01309 0.00000 0.07934 0.07968 3.41547 R14 2.78071 0.00117 0.00000 -0.00494 -0.00548 2.77524 R15 2.02822 0.00081 0.00000 0.00013 -0.00114 2.02707 R16 2.91562 0.00024 0.00000 -0.00265 -0.00245 2.91316 R17 3.66852 -0.00051 0.00000 0.10134 0.09988 3.76840 R18 2.66362 0.01195 0.00000 -0.06014 -0.05926 2.60436 R19 2.02258 -0.00012 0.00000 -0.00048 -0.00048 2.02210 R20 3.16551 0.00779 0.00000 -0.01079 -0.01010 3.15540 R21 3.60387 0.01239 0.00000 0.10292 0.10359 3.70746 R22 2.03561 0.00000 0.00000 -0.00049 -0.00049 2.03512 R23 2.05259 -0.00002 0.00000 0.00054 0.00054 2.05313 R24 2.96731 0.00028 0.00000 -0.00400 -0.00445 2.96287 R25 2.04069 0.00016 0.00000 0.00035 0.00035 2.04104 R26 2.04627 -0.00041 0.00000 -0.00090 -0.00090 2.04537 R27 2.06848 0.00365 0.00000 0.00634 0.00602 2.07449 R28 2.78587 -0.00121 0.00000 -0.01399 -0.01339 2.77248 R29 2.10751 -0.00192 0.00000 0.01970 0.02196 2.12947 A1 2.15320 -0.00015 0.00000 0.00366 0.00355 2.15675 A2 2.26251 -0.00010 0.00000 0.00144 0.00151 2.26402 A3 1.85241 0.00001 0.00000 -0.00742 -0.00756 1.84485 A4 2.10154 0.00026 0.00000 -0.00348 -0.00341 2.09812 A5 2.35181 0.00079 0.00000 0.01683 0.01688 2.36869 A6 1.82982 -0.00105 0.00000 -0.01351 -0.01398 1.81584 A7 1.99053 0.00034 0.00000 0.00111 0.00100 1.99152 A8 2.04919 -0.00141 0.00000 0.00648 0.00673 2.05592 A9 2.08870 0.00078 0.00000 -0.00117 -0.00130 2.08740 A10 2.14448 0.00058 0.00000 -0.00557 -0.00573 2.13874 A11 1.90424 -0.00042 0.00000 -0.00132 -0.00132 1.90293 A12 1.95187 -0.00064 0.00000 -0.00227 -0.00228 1.94959 A13 1.83285 0.00072 0.00000 0.00427 0.00349 1.83634 A14 1.57571 -0.00243 0.00000 -0.01653 -0.01591 1.55980 A15 1.99778 0.00015 0.00000 0.00159 0.00181 1.99959 A16 1.87557 -0.00163 0.00000 -0.00343 -0.00387 1.87170 A17 1.89261 0.00186 0.00000 0.00139 0.00230 1.89491 A18 2.53387 0.00237 0.00000 0.00110 -0.00014 2.53373 A19 1.98509 0.00040 0.00000 0.01766 0.01747 2.00256 A20 2.00165 -0.00058 0.00000 0.00674 0.00663 2.00828 A21 1.78143 0.00074 0.00000 -0.00332 -0.00330 1.77813 A22 1.73122 -0.00186 0.00000 0.02668 0.02638 1.75760 A23 1.96273 0.00112 0.00000 -0.00322 -0.00350 1.95923 A24 1.97279 -0.00227 0.00000 0.00809 0.00760 1.98039 A25 1.73683 0.00032 0.00000 -0.03211 -0.03158 1.70524 A26 2.25900 0.00196 0.00000 -0.06319 -0.06384 2.19516 A27 2.00561 -0.00009 0.00000 -0.00128 -0.00190 2.00371 A28 2.18043 0.00007 0.00000 0.00153 0.00184 2.18227 A29 2.09630 -0.00002 0.00000 -0.00031 0.00001 2.09631 A30 1.90108 -0.00028 0.00000 0.00162 0.00150 1.90258 A31 1.85448 0.00097 0.00000 -0.01320 -0.01335 1.84113 A32 1.94985 -0.00086 0.00000 0.01084 0.01119 1.96104 A33 1.89359 -0.00027 0.00000 -0.00088 -0.00082 1.89277 A34 1.91573 -0.00019 0.00000 0.00263 0.00234 1.91807 A35 1.94711 0.00065 0.00000 -0.00163 -0.00155 1.94556 A36 1.88369 0.00004 0.00000 -0.00192 -0.00242 1.88127 A37 1.88229 -0.00016 0.00000 0.00033 0.00041 1.88269 A38 1.95864 0.00003 0.00000 0.00335 0.00354 1.96218 A39 1.89310 -0.00066 0.00000 -0.00087 -0.00078 1.89232 A40 1.94997 0.00051 0.00000 -0.00139 -0.00118 1.94879 A41 1.89403 0.00019 0.00000 0.00044 0.00035 1.89438 A42 2.47385 -0.00500 0.00000 -0.03673 -0.03834 2.43551 A43 1.51173 -0.00065 0.00000 0.00675 0.01017 1.52190 A44 1.78427 0.00091 0.00000 -0.00422 -0.00521 1.77906 A45 1.39169 0.00929 0.00000 0.05857 0.06001 1.45171 A46 1.99449 0.00167 0.00000 0.02355 0.02354 2.01803 A47 3.29600 0.00026 0.00000 0.00253 0.00496 3.30096 A48 2.24610 -0.00678 0.00000 -0.05244 -0.05326 2.19284 A49 1.09363 -0.00892 0.00000 -0.05078 -0.05110 1.04253 A50 1.54341 -0.01171 0.00000 -0.07246 -0.07199 1.47142 A51 2.52357 0.00203 0.00000 0.00619 0.00649 2.53006 A52 1.95237 -0.00080 0.00000 0.01343 0.01326 1.96563 A53 1.80922 -0.00072 0.00000 0.05425 0.05469 1.86391 A54 1.80723 -0.00120 0.00000 -0.01976 -0.02011 1.78712 A55 0.79714 0.00580 0.00000 -0.06757 -0.06651 0.73063 A56 3.76159 -0.00152 0.00000 0.06768 0.06795 3.82953 A57 2.68020 -0.00464 0.00000 0.03417 0.03295 2.71315 A58 1.74279 -0.00598 0.00000 0.09097 0.09099 1.83378 A59 2.30423 -0.00858 0.00000 0.09568 0.09502 2.39924 D1 3.04617 0.00152 0.00000 0.01087 0.01018 3.05635 D2 0.07431 0.00290 0.00000 0.02382 0.02357 0.09789 D3 0.34701 0.00894 0.00000 0.04443 0.04307 0.39008 D4 -0.85210 -0.00882 0.00000 -0.08547 -0.08552 -0.93762 D5 -3.09820 -0.00204 0.00000 -0.03304 -0.03226 -3.13046 D6 -2.97879 0.00743 0.00000 0.03058 0.02872 -2.95007 D7 2.10528 -0.01033 0.00000 -0.09932 -0.09987 2.00541 D8 -0.14082 -0.00355 0.00000 -0.04689 -0.04660 -0.18743 D9 -3.11803 -0.00089 0.00000 -0.01337 -0.01297 -3.13100 D10 0.02911 -0.00111 0.00000 0.01112 0.01129 0.04040 D11 -0.11348 -0.00707 0.00000 0.01336 0.01299 -0.10048 D12 3.01964 -0.00157 0.00000 -0.01584 -0.01610 3.00354 D13 0.33944 0.00307 0.00000 -0.05001 -0.04905 0.29039 D14 3.02138 -0.00681 0.00000 -0.01652 -0.01716 3.00422 D15 -0.12869 -0.00131 0.00000 -0.04571 -0.04626 -0.17495 D16 -2.80889 0.00333 0.00000 -0.07988 -0.07920 -2.88810 D17 -3.11553 0.00187 0.00000 0.00029 0.00090 -3.11463 D18 0.93965 0.00248 0.00000 0.00092 0.00124 0.94089 D19 -1.10941 0.00016 0.00000 -0.00210 -0.00240 -1.11181 D20 -1.72059 0.00196 0.00000 0.01569 0.01655 -1.70404 D21 -0.01602 0.00054 0.00000 -0.00686 -0.00652 -0.02253 D22 -2.24403 0.00115 0.00000 -0.00623 -0.00617 -2.25020 D23 1.99010 -0.00117 0.00000 -0.00925 -0.00981 1.98029 D24 1.37892 0.00063 0.00000 0.00854 0.00914 1.38805 D25 -0.01924 -0.00080 0.00000 -0.01108 -0.01103 -0.03026 D26 3.07815 -0.00162 0.00000 -0.01244 -0.01260 3.06555 D27 -3.11730 0.00058 0.00000 -0.00381 -0.00351 -3.12080 D28 -0.01991 -0.00025 0.00000 -0.00517 -0.00508 -0.02499 D29 -0.91094 -0.00206 0.00000 0.00096 0.00096 -0.90998 D30 -2.95288 -0.00121 0.00000 0.00281 0.00294 -2.94994 D31 1.24512 -0.00136 0.00000 0.00004 0.00010 1.24522 D32 -3.08783 -0.00107 0.00000 0.00336 0.00320 -3.08463 D33 1.15341 -0.00023 0.00000 0.00522 0.00517 1.15858 D34 -0.93177 -0.00037 0.00000 0.00245 0.00233 -0.92944 D35 1.10188 -0.00042 0.00000 0.00571 0.00531 1.10718 D36 -0.94007 0.00042 0.00000 0.00756 0.00728 -0.93279 D37 -3.02525 0.00028 0.00000 0.00479 0.00444 -3.02081 D38 1.28512 -0.00541 0.00000 -0.04051 -0.04031 1.24480 D39 -0.75683 -0.00457 0.00000 -0.03865 -0.03834 -0.79517 D40 -2.84201 -0.00471 0.00000 -0.04142 -0.04118 -2.88319 D41 -2.46219 -0.00932 0.00000 -0.07505 -0.07320 -2.53538 D42 -1.22394 0.00574 0.00000 0.04202 0.04145 -1.18249 D43 1.00570 0.00273 0.00000 0.01252 0.01359 1.01929 D44 -0.43622 -0.01020 0.00000 -0.07605 -0.07478 -0.51099 D45 0.80203 0.00486 0.00000 0.04101 0.03987 0.84190 D46 3.03167 0.00185 0.00000 0.01152 0.01201 3.04368 D47 1.73199 -0.00989 0.00000 -0.07539 -0.07358 1.65842 D48 2.97024 0.00517 0.00000 0.04168 0.04107 3.01131 D49 -1.08330 0.00216 0.00000 0.01218 0.01321 -1.07009 D50 2.00227 0.00495 0.00000 0.03565 0.03499 2.03726 D51 -0.28723 0.00800 0.00000 0.07082 0.06990 -0.21734 D52 3.13841 -0.00280 0.00000 0.00548 0.00551 -3.13927 D53 0.03871 -0.00202 0.00000 0.00671 0.00694 0.04566 D54 -0.85132 -0.00131 0.00000 0.02506 0.02499 -0.82633 D55 2.33217 -0.00053 0.00000 0.02630 0.02643 2.35859 D56 1.00773 -0.00074 0.00000 -0.01150 -0.01099 0.99674 D57 -2.09197 0.00004 0.00000 -0.01026 -0.00956 -2.10153 D58 1.61816 -0.00084 0.00000 -0.03157 -0.03288 1.58528 D59 -1.48154 -0.00006 0.00000 -0.03033 -0.03145 -1.51298 D60 2.88573 0.00089 0.00000 -0.00977 -0.00961 2.87612 D61 -1.36072 0.00095 0.00000 -0.01698 -0.01685 -1.37758 D62 0.76652 0.00187 0.00000 -0.02116 -0.02092 0.74560 D63 -1.09331 0.00202 0.00000 0.01950 0.01931 -1.07400 D64 0.94343 0.00208 0.00000 0.01228 0.01206 0.95550 D65 3.07067 0.00300 0.00000 0.00810 0.00800 3.07867 D66 0.99938 0.00005 0.00000 0.00913 0.00901 1.00839 D67 3.03612 0.00011 0.00000 0.00192 0.00177 3.03788 D68 -1.11983 0.00103 0.00000 -0.00226 -0.00230 -1.12212 D69 0.66441 0.00262 0.00000 0.00980 0.01023 0.67464 D70 2.70115 0.00268 0.00000 0.00259 0.00298 2.70413 D71 -1.45479 0.00360 0.00000 -0.00159 -0.00108 -1.45588 D72 2.18450 0.00698 0.00000 -0.01053 -0.01070 2.17380 D73 -0.94900 0.00173 0.00000 0.01726 0.01672 -0.93229 D74 1.54798 -0.00436 0.00000 0.04667 0.04756 1.59554 D75 0.04540 0.00722 0.00000 -0.03396 -0.03380 0.01161 D76 -3.08810 0.00197 0.00000 -0.00617 -0.00638 -3.09448 D77 -0.59111 -0.00413 0.00000 0.02324 0.02446 -0.56665 D78 -2.03988 0.00670 0.00000 -0.01498 -0.01470 -2.05458 D79 1.10980 0.00144 0.00000 0.01281 0.01272 1.12252 D80 -2.67640 -0.00465 0.00000 0.04222 0.04356 -2.63284 D81 -1.70975 -0.00400 0.00000 0.04356 0.04515 -1.66459 D82 0.60993 -0.00538 0.00000 0.02623 0.02726 0.63719 D83 0.10381 -0.00023 0.00000 0.01408 0.01416 0.11798 D84 2.13873 -0.00075 0.00000 0.01298 0.01294 2.15167 D85 -2.05750 -0.00063 0.00000 0.01212 0.01216 -2.04534 D86 -2.00690 0.00082 0.00000 0.00311 0.00318 -2.00372 D87 0.02802 0.00030 0.00000 0.00202 0.00195 0.02998 D88 2.11498 0.00042 0.00000 0.00115 0.00117 2.11614 D89 2.17679 0.00086 0.00000 0.00352 0.00365 2.18044 D90 -2.07147 0.00034 0.00000 0.00242 0.00243 -2.06904 D91 0.01548 0.00046 0.00000 0.00155 0.00164 0.01712 D92 2.51509 -0.00838 0.00000 -0.06268 -0.06057 2.45453 D93 2.11840 -0.00921 0.00000 -0.06863 -0.06670 2.05170 D94 0.16722 0.00297 0.00000 0.05904 0.05977 0.22700 D95 -2.97942 0.00627 0.00000 0.04171 0.04274 -2.93668 D96 3.10430 -0.00577 0.00000 -0.00410 -0.00519 3.09912 D97 -0.04234 -0.00247 0.00000 -0.02144 -0.02222 -0.06456 D98 -2.72871 0.00803 0.00000 0.03066 0.03282 -2.69589 D99 -2.59340 0.00801 0.00000 0.02749 0.02927 -2.56413 D100 2.77991 -0.00658 0.00000 -0.01022 -0.01031 2.76959 D101 2.61683 -0.00768 0.00000 -0.01917 -0.01863 2.59820 D102 -0.18362 -0.00085 0.00000 -0.05387 -0.05441 -0.23803 D103 -0.30124 -0.00110 0.00000 -0.07301 -0.07472 -0.37596 D104 -0.15763 -0.00189 0.00000 -0.06517 -0.06480 -0.22243 D105 -0.27526 -0.00214 0.00000 -0.08431 -0.08511 -0.36037 D106 -2.77928 0.00467 0.00000 -0.02763 -0.02836 -2.80764 D107 -2.32109 0.00335 0.00000 -0.00217 0.00039 -2.32070 Item Value Threshold Converged? Maximum Force 0.013093 0.000450 NO RMS Force 0.003992 0.000300 NO Maximum Displacement 0.176247 0.001800 NO RMS Displacement 0.028006 0.001200 NO Predicted change in Energy=-1.054363D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.001440 1.003726 -0.899183 2 8 0 0.301723 5.488533 -0.400748 3 6 0 0.701737 4.364147 -0.422584 4 6 0 0.600406 2.027380 -0.716762 5 8 0 -0.107587 3.275458 -0.617664 6 6 0 4.455433 3.663625 -1.316708 7 6 0 3.621720 4.309650 -0.245611 8 6 0 3.790620 1.683817 -0.248842 9 6 0 4.524504 2.351657 -1.331508 10 1 0 4.929084 4.274372 -2.059460 11 1 0 5.027141 1.771352 -2.076896 12 1 0 3.849566 0.612822 -0.260626 13 1 0 3.642057 5.375178 -0.380857 14 6 0 4.029574 2.266260 1.158327 15 1 0 3.266110 1.900141 1.823814 16 1 0 4.986871 1.865277 1.479595 17 6 0 4.033678 3.834132 1.162083 18 1 0 3.283530 4.175738 1.860038 19 1 0 4.993569 4.230342 1.467261 20 6 0 2.149895 3.832562 -0.524454 21 1 0 2.257748 4.454541 -1.422574 22 6 0 1.941265 2.380366 -0.515942 23 1 0 2.562662 1.500562 -0.847071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.522592 0.000000 3 C 3.466127 1.193621 0.000000 4 C 1.201401 3.488360 2.357390 0.000000 5 O 2.291569 2.261037 1.370513 1.438323 0.000000 6 C 5.207025 4.628453 3.921787 4.230658 4.632546 7 C 4.948089 3.526502 2.925849 3.815636 3.887893 8 C 3.907068 5.164430 4.093354 3.242599 4.226744 9 C 4.742150 5.342114 4.414726 3.985174 4.776950 10 H 6.029381 5.063397 4.534080 5.058584 5.333354 11 H 5.221387 6.241513 5.307396 4.638049 5.545911 12 H 3.923112 6.031532 4.899745 3.572965 4.782904 13 H 5.714309 3.342316 3.109567 4.535662 4.304037 14 C 4.698555 5.168233 4.239682 3.915638 4.613971 15 H 4.346856 5.158762 4.206381 3.684657 4.385675 16 H 5.593219 6.214039 5.312721 4.908293 5.686880 17 C 5.342490 4.371152 3.727454 4.310658 4.541993 18 H 5.335353 3.965572 3.451306 4.295870 4.295252 19 H 6.400096 5.204414 4.691401 5.378000 5.592898 20 C 3.573651 2.484609 1.546001 2.386751 2.327075 21 H 4.157643 2.437068 1.851843 3.022592 2.762776 22 C 2.411662 3.515974 2.341054 1.401011 2.238154 23 H 2.612313 4.605970 3.441417 2.035919 3.214516 6 7 8 9 10 6 C 0.000000 7 C 1.503221 0.000000 8 C 2.345624 2.631261 0.000000 9 C 1.313869 2.414110 1.468591 0.000000 10 H 1.071932 2.236178 3.359377 2.095336 0.000000 11 H 2.117885 3.431001 2.208716 1.070047 2.505001 12 H 3.284781 3.703873 1.072681 2.150786 4.219967 13 H 2.113483 1.074270 3.696707 3.290005 2.384518 14 C 2.873984 2.512534 1.541579 2.539986 3.898177 15 H 3.793053 3.196047 2.148910 3.426877 4.845852 16 H 3.366867 3.288606 2.109844 2.890096 4.281588 17 C 2.520189 1.541891 2.583340 2.942217 3.372522 18 H 3.424519 2.136835 3.303663 3.879853 4.252064 19 H 2.891581 2.195948 3.298013 3.403321 3.527585 20 C 2.443708 1.572144 2.717544 2.912591 3.205516 21 H 2.338070 1.807389 3.377018 3.093315 2.752112 22 C 2.934113 2.572770 1.994150 2.709076 3.859633 23 H 2.912385 3.061753 1.378165 2.192685 3.842378 11 12 13 14 15 11 H 0.000000 12 H 2.455140 0.000000 13 H 4.216939 4.768392 0.000000 14 C 3.421512 2.186250 3.490649 0.000000 15 H 4.281747 2.518432 4.132529 1.076938 0.000000 16 H 3.557959 2.427030 4.193950 1.086470 1.755198 17 C 3.966487 3.526307 2.215593 1.567882 2.183432 18 H 4.931602 4.184732 2.566867 2.166815 2.275953 19 H 4.313793 4.169028 2.559839 2.209603 2.922514 20 C 3.864869 3.650372 2.151007 2.969554 3.239530 21 H 3.911161 4.317733 1.961902 3.819554 4.252152 22 C 3.511425 2.613620 3.446715 2.679036 2.731353 23 H 2.767572 1.669767 4.049087 2.599951 2.790722 16 17 18 19 20 16 H 0.000000 17 C 2.210380 0.000000 18 H 2.895572 1.080073 0.000000 19 H 2.365107 1.082362 1.755417 0.000000 20 C 3.991849 2.528448 2.662462 3.494516 0.000000 21 H 4.751314 3.196762 3.450435 3.985741 1.097775 22 C 3.677390 3.050803 3.266545 4.083144 1.467131 23 H 3.379819 3.412644 3.873584 4.326331 2.390122 21 22 23 21 H 0.000000 22 C 2.285683 0.000000 23 H 3.024925 1.126869 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.226195 2.288872 -0.008886 2 8 0 -2.188560 -2.233555 0.000040 3 6 0 -1.713803 -1.139054 -0.037437 4 6 0 -1.681994 1.217828 -0.000241 5 8 0 -2.460017 0.010061 -0.069164 6 6 0 1.929716 -0.564495 1.294880 7 6 0 1.200027 -1.275561 0.189615 8 6 0 1.558589 1.319970 -0.051600 9 6 0 2.091982 0.734695 1.185213 10 1 0 2.255007 -1.115647 2.154796 11 1 0 2.532680 1.363768 1.930231 12 1 0 1.693622 2.380352 -0.141061 13 1 0 1.124316 -2.318830 0.434386 14 6 0 1.938349 0.571872 -1.344889 15 1 0 1.298465 0.905877 -2.144128 16 1 0 2.956469 0.877969 -1.568836 17 6 0 1.828242 -0.984254 -1.188034 18 1 0 1.154059 -1.356760 -1.945182 19 1 0 2.788499 -1.467408 -1.314427 20 6 0 -0.256884 -0.685128 0.210474 21 1 0 -0.314563 -1.208757 1.173591 22 6 0 -0.355789 0.766846 0.024836 23 1 0 0.279006 1.640091 0.347811 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2650223 0.7358453 0.5695710 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 805.7414386350 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.62D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\final project\Dielsalder_react_prod_ENDO_Qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999965 0.007472 -0.003739 0.000513 Ang= 0.96 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.458312046 A.U. after 14 cycles NFock= 14 Conv=0.73D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000307534 0.001141412 -0.003030364 2 8 0.000057051 -0.000382078 0.002926510 3 6 0.003021151 -0.003047186 0.032610476 4 6 -0.007859472 -0.001585630 0.028391313 5 8 -0.000002156 0.001674511 -0.003897540 6 6 0.004180145 0.003757159 -0.001115353 7 6 -0.011238925 0.006422667 0.046072397 8 6 0.007562030 -0.004705520 0.032353218 9 6 0.000848613 0.000340858 -0.000286001 10 1 0.000345398 0.000044313 0.000291417 11 1 0.000272411 0.000103012 0.000245094 12 1 -0.002266587 -0.005605016 0.001638187 13 1 0.002694512 0.005732116 0.009315478 14 6 0.000215911 0.001414586 -0.000648255 15 1 0.000983519 -0.002341077 0.000055644 16 1 0.000778512 0.002064465 0.000241760 17 6 0.001942116 -0.007522610 -0.004136277 18 1 0.001169091 0.002089010 0.000526102 19 1 0.001164828 -0.002339228 -0.001645706 20 6 0.015469753 0.030607073 -0.049648702 21 1 -0.017327065 -0.034863749 -0.043831135 22 6 0.010458653 -0.007807505 -0.015437102 23 1 -0.012777024 0.014808418 -0.030991162 ------------------------------------------------------------------- Cartesian Forces: Max 0.049648702 RMS 0.014517603 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011925366 RMS 0.003510170 Search for a saddle point. Step number 28 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02480 -0.00006 0.00126 0.00314 0.00610 Eigenvalues --- 0.01017 0.01171 0.01372 0.01456 0.01763 Eigenvalues --- 0.01901 0.02283 0.02632 0.02648 0.02761 Eigenvalues --- 0.03286 0.03560 0.03577 0.03772 0.04007 Eigenvalues --- 0.04185 0.04369 0.04642 0.04795 0.06000 Eigenvalues --- 0.06684 0.06980 0.07837 0.08009 0.08647 Eigenvalues --- 0.11742 0.11984 0.12335 0.12396 0.12825 Eigenvalues --- 0.13372 0.15790 0.17118 0.19217 0.19445 Eigenvalues --- 0.21993 0.22977 0.23988 0.24655 0.24906 Eigenvalues --- 0.25458 0.25825 0.27188 0.28392 0.29636 Eigenvalues --- 0.30004 0.30130 0.30705 0.30833 0.31540 Eigenvalues --- 0.33755 0.34497 0.35596 0.35646 0.45633 Eigenvalues --- 0.56628 0.85467 0.866911000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: A59 R18 A58 A55 R17 1 0.33018 -0.31286 0.27186 -0.22209 0.20551 D16 D75 D74 D80 D81 1 -0.20216 -0.18013 0.17670 0.17127 0.16255 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00158 0.01544 -0.02552 -0.02480 2 R2 -0.00239 0.00332 -0.02048 -0.00006 3 R3 -0.01277 -0.00619 -0.00301 0.00126 4 R4 0.01382 -0.00763 -0.01506 0.00314 5 R5 -0.00770 0.03664 0.01552 0.00610 6 R6 -0.00546 -0.08941 0.01003 0.01017 7 R7 -0.00946 0.00969 0.01576 0.01171 8 R8 -0.01839 0.00595 -0.00161 0.01372 9 R9 -0.00215 0.00030 -0.00982 0.01456 10 R10 -0.02149 0.00296 0.01065 0.01763 11 R11 0.00777 -0.01066 0.00370 0.01901 12 R12 -0.10614 0.05373 -0.00765 0.02283 13 R13 -0.18191 -0.01825 -0.00381 0.02632 14 R14 -0.01037 -0.00894 0.00774 0.02648 15 R15 -0.01891 -0.00064 0.00051 0.02761 16 R16 -0.02048 -0.01028 0.00685 0.03286 17 R17 -0.13433 0.20551 0.00103 0.03560 18 R18 -0.16905 -0.31286 -0.00476 0.03577 19 R19 -0.00234 -0.00117 -0.00208 0.03772 20 R20 -0.19784 -0.15023 -0.00206 0.04007 21 R21 -0.08500 -0.00478 -0.00410 0.04185 22 R22 -0.00427 -0.00112 -0.00213 0.04369 23 R23 -0.00332 0.00053 0.00118 0.04642 24 R24 -0.01085 -0.01361 -0.00338 0.04795 25 R25 -0.00394 -0.00171 -0.00124 0.06000 26 R26 -0.00374 0.00155 0.00022 0.06684 27 R27 -0.01625 -0.02280 0.00235 0.06980 28 R28 0.04429 -0.01132 0.00017 0.07837 29 R29 0.00036 0.10923 0.00039 0.08009 30 A1 0.00032 0.00471 -0.00031 0.08647 31 A2 -0.01292 -0.00304 0.00046 0.11742 32 A3 0.01229 -0.00491 0.00001 0.11984 33 A4 -0.00019 -0.00736 0.00030 0.12335 34 A5 -0.00511 0.03275 0.00010 0.12396 35 A6 0.00572 -0.02712 -0.00102 0.12825 36 A7 0.00296 -0.00092 0.00010 0.13372 37 A8 -0.00430 0.02492 -0.00169 0.15790 38 A9 0.00423 -0.01176 -0.00047 0.17118 39 A10 -0.00009 -0.01267 -0.00001 0.19217 40 A11 -0.02521 -0.00882 -0.00192 0.19445 41 A12 0.00951 0.00293 0.00044 0.21993 42 A13 0.12981 0.00499 -0.00054 0.22977 43 A14 0.10261 0.01051 -0.00165 0.23988 44 A15 0.01874 0.01148 0.00015 0.24655 45 A16 0.05008 0.00585 -0.00022 0.24906 46 A17 -0.17233 -0.01684 0.00108 0.25458 47 A18 -0.14285 -0.02379 0.00011 0.25825 48 A19 -0.01729 0.02318 0.00237 0.27188 49 A20 0.03444 0.01370 0.00160 0.28392 50 A21 0.12906 -0.01206 -0.00006 0.29636 51 A22 0.15281 0.09063 0.00054 0.30004 52 A23 -0.01318 -0.02526 0.00124 0.30130 53 A24 -0.00781 0.04831 -0.00010 0.30705 54 A25 -0.12848 -0.05414 -0.00085 0.30833 55 A26 -0.14172 -0.14676 -0.00077 0.31540 56 A27 -0.00522 -0.00446 0.00110 0.33755 57 A28 0.00136 0.00301 -0.00022 0.34497 58 A29 0.00360 0.00167 0.00005 0.35596 59 A30 0.01084 0.00711 0.00010 0.35646 60 A31 -0.00005 -0.04092 -0.00013 0.45633 61 A32 -0.02051 0.03209 0.00070 0.56628 62 A33 -0.00320 0.00140 0.00058 0.85467 63 A34 0.00748 0.00842 -0.00019 0.86691 64 A35 0.00570 -0.01020 0.000001000.00000 65 A36 0.00626 -0.00523 0.000001000.00000 66 A37 -0.00809 -0.00024 0.000001000.00000 67 A38 0.00548 0.00749 0.000001000.00000 68 A39 -0.00166 0.00255 0.000001000.00000 69 A40 -0.00463 -0.00615 0.000001000.00000 70 A41 0.00221 0.00165 0.000001000.00000 71 A42 0.05720 0.02374 0.000001000.00000 72 A43 -0.03383 0.00826 0.000001000.00000 73 A44 -0.02050 -0.02567 0.000001000.00000 74 A45 -0.04970 -0.02770 0.000001000.00000 75 A46 0.01887 0.01518 0.000001000.00000 76 A47 -0.05433 -0.01740 0.000001000.00000 77 A48 -0.05846 -0.00503 0.000001000.00000 78 A49 0.01986 0.03447 0.000001000.00000 79 A50 0.02249 0.03788 0.000001000.00000 80 A51 0.01582 -0.02959 0.000001000.00000 81 A52 -0.00147 0.04716 0.000001000.00000 82 A53 -0.01132 0.11459 0.000001000.00000 83 A54 -0.01870 -0.02033 0.000001000.00000 84 A55 -0.02742 -0.22209 0.000001000.00000 85 A56 -0.01279 0.16175 0.000001000.00000 86 A57 -0.05047 0.14826 0.000001000.00000 87 A58 0.00497 0.27186 0.000001000.00000 88 A59 0.04338 0.33018 0.000001000.00000 89 D1 -0.00353 -0.01887 0.000001000.00000 90 D2 -0.00053 -0.00165 0.000001000.00000 91 D3 -0.19728 -0.05223 0.000001000.00000 92 D4 -0.05803 -0.01049 0.000001000.00000 93 D5 0.00043 -0.00546 0.000001000.00000 94 D6 -0.19834 -0.06980 0.000001000.00000 95 D7 -0.05909 -0.02807 0.000001000.00000 96 D8 -0.00063 -0.02303 0.000001000.00000 97 D9 0.01722 -0.01672 0.000001000.00000 98 D10 0.00551 0.03111 0.000001000.00000 99 D11 0.19318 0.14222 0.000001000.00000 100 D12 -0.02097 0.00672 0.000001000.00000 101 D13 0.02950 -0.14154 0.000001000.00000 102 D14 0.20787 0.08160 0.000001000.00000 103 D15 -0.00628 -0.05390 0.000001000.00000 104 D16 0.04418 -0.20216 0.000001000.00000 105 D17 -0.00386 -0.01772 0.000001000.00000 106 D18 -0.01605 -0.02813 0.000001000.00000 107 D19 0.10790 -0.01250 0.000001000.00000 108 D20 0.07785 -0.00809 0.000001000.00000 109 D21 -0.00736 -0.00722 0.000001000.00000 110 D22 -0.01955 -0.01763 0.000001000.00000 111 D23 0.10441 -0.00199 0.000001000.00000 112 D24 0.07435 0.00242 0.000001000.00000 113 D25 0.00147 0.00071 0.000001000.00000 114 D26 -0.00493 0.00642 0.000001000.00000 115 D27 0.00495 -0.01020 0.000001000.00000 116 D28 -0.00144 -0.00449 0.000001000.00000 117 D29 -0.00244 0.01446 0.000001000.00000 118 D30 0.00046 0.01433 0.000001000.00000 119 D31 -0.00027 0.00791 0.000001000.00000 120 D32 0.00896 0.01484 0.000001000.00000 121 D33 0.01185 0.01472 0.000001000.00000 122 D34 0.01112 0.00829 0.000001000.00000 123 D35 0.05684 0.01203 0.000001000.00000 124 D36 0.05974 0.01190 0.000001000.00000 125 D37 0.05901 0.00548 0.000001000.00000 126 D38 0.04437 0.01006 0.000001000.00000 127 D39 0.04727 0.00994 0.000001000.00000 128 D40 0.04654 0.00351 0.000001000.00000 129 D41 0.12114 0.02379 0.000001000.00000 130 D42 -0.01545 -0.00616 0.000001000.00000 131 D43 -0.09062 -0.02212 0.000001000.00000 132 D44 0.17713 0.01876 0.000001000.00000 133 D45 0.04054 -0.01119 0.000001000.00000 134 D46 -0.03463 -0.02715 0.000001000.00000 135 D47 0.12666 0.02616 0.000001000.00000 136 D48 -0.00993 -0.00379 0.000001000.00000 137 D49 -0.08510 -0.01975 0.000001000.00000 138 D50 0.05981 -0.00208 0.000001000.00000 139 D51 0.01582 -0.00009 0.000001000.00000 140 D52 0.00220 0.05245 0.000001000.00000 141 D53 0.00830 0.04700 0.000001000.00000 142 D54 0.00012 0.05284 0.000001000.00000 143 D55 0.00622 0.04739 0.000001000.00000 144 D56 -0.06724 -0.01151 0.000001000.00000 145 D57 -0.06114 -0.01696 0.000001000.00000 146 D58 -0.02640 -0.05401 0.000001000.00000 147 D59 -0.02030 -0.05946 0.000001000.00000 148 D60 -0.01287 -0.02477 0.000001000.00000 149 D61 -0.01142 -0.04106 0.000001000.00000 150 D62 -0.01634 -0.06176 0.000001000.00000 151 D63 -0.01757 -0.00238 0.000001000.00000 152 D64 -0.01612 -0.01867 0.000001000.00000 153 D65 -0.02103 -0.03937 0.000001000.00000 154 D66 -0.10166 0.01380 0.000001000.00000 155 D67 -0.10021 -0.00250 0.000001000.00000 156 D68 -0.10512 -0.02319 0.000001000.00000 157 D69 -0.15170 -0.02952 0.000001000.00000 158 D70 -0.15025 -0.04581 0.000001000.00000 159 D71 -0.15517 -0.06650 0.000001000.00000 160 D72 -0.14950 -0.13355 0.000001000.00000 161 D73 0.05275 -0.00635 0.000001000.00000 162 D74 0.08755 0.17670 0.000001000.00000 163 D75 -0.20990 -0.18013 0.000001000.00000 164 D76 -0.00765 -0.05293 0.000001000.00000 165 D77 0.02715 0.13013 0.000001000.00000 166 D78 -0.11882 -0.13898 0.000001000.00000 167 D79 0.08343 -0.01179 0.000001000.00000 168 D80 0.11823 0.17127 0.000001000.00000 169 D81 -0.00462 0.16255 0.000001000.00000 170 D82 0.09418 0.15446 0.000001000.00000 171 D83 0.01641 0.03730 0.000001000.00000 172 D84 0.00935 0.03557 0.000001000.00000 173 D85 0.00819 0.03552 0.000001000.00000 174 D86 0.01121 0.00055 0.000001000.00000 175 D87 0.00414 -0.00118 0.000001000.00000 176 D88 0.00299 -0.00123 0.000001000.00000 177 D89 0.00654 -0.00020 0.000001000.00000 178 D90 -0.00052 -0.00193 0.000001000.00000 179 D91 -0.00167 -0.00197 0.000001000.00000 180 D92 0.07849 0.02862 0.000001000.00000 181 D93 0.06538 0.03409 0.000001000.00000 182 D94 0.00286 0.05397 0.000001000.00000 183 D95 -0.12237 -0.02648 0.000001000.00000 184 D96 0.15603 0.09209 0.000001000.00000 185 D97 0.03079 0.01164 0.000001000.00000 186 D98 -0.13692 -0.08170 0.000001000.00000 187 D99 -0.13511 -0.08452 0.000001000.00000 188 D100 0.09060 0.09455 0.000001000.00000 189 D101 0.09509 0.09938 0.000001000.00000 190 D102 -0.01628 -0.09291 0.000001000.00000 191 D103 -0.03886 -0.13136 0.000001000.00000 192 D104 -0.00351 -0.09339 0.000001000.00000 193 D105 -0.02610 -0.13184 0.000001000.00000 194 D106 -0.13502 -0.13828 0.000001000.00000 195 D107 -0.10252 -0.04207 0.000001000.00000 RFO step: Lambda0=1.597705579D-02 Lambda=-3.76211656D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.424 Iteration 1 RMS(Cart)= 0.02696396 RMS(Int)= 0.00131413 Iteration 2 RMS(Cart)= 0.00085844 RMS(Int)= 0.00085262 Iteration 3 RMS(Cart)= 0.00000173 RMS(Int)= 0.00085262 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00085262 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27032 -0.00067 0.00000 0.00153 0.00153 2.27185 R2 2.25562 -0.00033 0.00000 0.00105 0.00105 2.25667 R3 2.58989 -0.00005 0.00000 -0.00310 -0.00304 2.58685 R4 2.92152 -0.00169 0.00000 -0.00317 -0.00300 2.91852 R5 2.71804 0.00078 0.00000 0.02190 0.02168 2.73972 R6 2.64753 0.00347 0.00000 -0.01954 -0.01979 2.62774 R7 2.84068 0.00108 0.00000 0.00708 0.00766 2.84834 R8 2.48285 0.00067 0.00000 0.00568 0.00556 2.48841 R9 2.02566 -0.00002 0.00000 0.00012 0.00012 2.02578 R10 2.03008 -0.00019 0.00000 -0.00017 -0.00004 2.03004 R11 2.91375 -0.00043 0.00000 -0.00354 -0.00401 2.90974 R12 2.97092 -0.00580 0.00000 -0.02120 -0.02137 2.94955 R13 3.41547 0.01163 0.00000 0.08000 0.08023 3.49570 R14 2.77524 0.00176 0.00000 -0.00068 -0.00140 2.77383 R15 2.02707 0.00122 0.00000 0.00160 0.00005 2.02712 R16 2.91316 -0.00005 0.00000 -0.00645 -0.00632 2.90685 R17 3.76840 0.00061 0.00000 0.10180 0.09976 3.86816 R18 2.60436 0.01041 0.00000 -0.06028 -0.05929 2.54506 R19 2.02210 -0.00010 0.00000 -0.00044 -0.00044 2.02166 R20 3.15540 0.00705 0.00000 -0.01270 -0.01187 3.14354 R21 3.70746 0.01193 0.00000 0.10764 0.10803 3.81549 R22 2.03512 0.00013 0.00000 0.00028 0.00028 2.03540 R23 2.05313 0.00000 0.00000 0.00060 0.00060 2.05373 R24 2.96287 0.00046 0.00000 -0.00452 -0.00505 2.95781 R25 2.04104 0.00019 0.00000 0.00053 0.00053 2.04158 R26 2.04537 -0.00029 0.00000 -0.00062 -0.00062 2.04475 R27 2.07449 0.00224 0.00000 -0.00659 -0.00727 2.06723 R28 2.77248 0.00009 0.00000 -0.01017 -0.00910 2.76338 R29 2.12947 -0.00235 0.00000 0.02314 0.02596 2.15543 A1 2.15675 -0.00027 0.00000 0.00405 0.00386 2.16060 A2 2.26402 -0.00019 0.00000 -0.00065 -0.00061 2.26341 A3 1.84485 0.00029 0.00000 -0.00476 -0.00475 1.84010 A4 2.09812 0.00000 0.00000 -0.00517 -0.00503 2.09310 A5 2.36869 0.00111 0.00000 0.01875 0.01886 2.38755 A6 1.81584 -0.00111 0.00000 -0.01431 -0.01482 1.80103 A7 1.99152 0.00030 0.00000 -0.00083 -0.00099 1.99053 A8 2.05592 -0.00121 0.00000 0.00628 0.00666 2.06259 A9 2.08740 0.00056 0.00000 -0.00172 -0.00191 2.08549 A10 2.13874 0.00060 0.00000 -0.00482 -0.00504 2.13371 A11 1.90293 -0.00035 0.00000 -0.00059 -0.00066 1.90227 A12 1.94959 -0.00069 0.00000 -0.00396 -0.00408 1.94551 A13 1.83634 0.00053 0.00000 -0.00182 -0.00255 1.83379 A14 1.55980 -0.00170 0.00000 -0.01186 -0.01139 1.54841 A15 1.99959 0.00019 0.00000 0.00385 0.00416 2.00375 A16 1.87170 -0.00139 0.00000 -0.00156 -0.00182 1.86989 A17 1.89491 0.00174 0.00000 0.00373 0.00451 1.89942 A18 2.53373 0.00133 0.00000 -0.00638 -0.00734 2.52639 A19 2.00256 0.00070 0.00000 0.01685 0.01655 2.01911 A20 2.00828 -0.00075 0.00000 0.00435 0.00443 2.01271 A21 1.77813 0.00058 0.00000 -0.00278 -0.00254 1.77559 A22 1.75760 -0.00112 0.00000 0.03507 0.03438 1.79198 A23 1.95923 0.00096 0.00000 -0.00274 -0.00303 1.95619 A24 1.98039 -0.00195 0.00000 0.00750 0.00689 1.98728 A25 1.70524 0.00013 0.00000 -0.03013 -0.02966 1.67558 A26 2.19516 0.00124 0.00000 -0.06936 -0.06988 2.12528 A27 2.00371 0.00016 0.00000 0.00079 0.00001 2.00372 A28 2.18227 -0.00020 0.00000 -0.00033 0.00006 2.18233 A29 2.09631 0.00002 0.00000 -0.00044 -0.00005 2.09626 A30 1.90258 -0.00044 0.00000 0.00039 0.00035 1.90294 A31 1.84113 0.00098 0.00000 -0.01093 -0.01115 1.82998 A32 1.96104 -0.00063 0.00000 0.01066 0.01094 1.97198 A33 1.89277 -0.00026 0.00000 -0.00144 -0.00139 1.89138 A34 1.91807 0.00002 0.00000 0.00404 0.00373 1.92181 A35 1.94556 0.00035 0.00000 -0.00353 -0.00339 1.94217 A36 1.88127 0.00028 0.00000 0.00149 0.00105 1.88232 A37 1.88269 -0.00009 0.00000 0.00077 0.00075 1.88344 A38 1.96218 -0.00019 0.00000 0.00030 0.00057 1.96275 A39 1.89232 -0.00062 0.00000 -0.00048 -0.00032 1.89200 A40 1.94879 0.00037 0.00000 -0.00299 -0.00289 1.94590 A41 1.89438 0.00020 0.00000 0.00099 0.00091 1.89530 A42 2.43551 -0.00503 0.00000 -0.04120 -0.04285 2.39266 A43 1.52190 0.00047 0.00000 0.01536 0.01859 1.54049 A44 1.77906 0.00050 0.00000 -0.00700 -0.00848 1.77058 A45 1.45171 0.00844 0.00000 0.05594 0.05727 1.50898 A46 2.01803 0.00144 0.00000 0.02127 0.02061 2.03864 A47 3.30096 0.00097 0.00000 0.00836 0.01011 3.31107 A48 2.19284 -0.00529 0.00000 -0.03197 -0.03286 2.15998 A49 1.04253 -0.00745 0.00000 -0.04089 -0.04126 1.00126 A50 1.47142 -0.00978 0.00000 -0.05892 -0.05862 1.41281 A51 2.53006 0.00215 0.00000 0.00665 0.00665 2.53671 A52 1.96563 -0.00085 0.00000 0.01161 0.01152 1.97715 A53 1.86391 -0.00022 0.00000 0.05518 0.05541 1.91931 A54 1.78712 -0.00121 0.00000 -0.01896 -0.01916 1.76796 A55 0.73063 0.00452 0.00000 -0.06788 -0.06654 0.66410 A56 3.82953 -0.00107 0.00000 0.06679 0.06693 3.89646 A57 2.71315 -0.00375 0.00000 0.03363 0.03220 2.74535 A58 1.83378 -0.00448 0.00000 0.09505 0.09453 1.92831 A59 2.39924 -0.00647 0.00000 0.10586 0.10470 2.50395 D1 3.05635 0.00206 0.00000 0.02337 0.02257 3.07893 D2 0.09789 0.00294 0.00000 0.03058 0.03039 0.12827 D3 0.39008 0.00755 0.00000 0.04413 0.04244 0.43252 D4 -0.93762 -0.00806 0.00000 -0.07698 -0.07695 -1.01457 D5 -3.13046 -0.00276 0.00000 -0.04501 -0.04409 3.10863 D6 -2.95007 0.00659 0.00000 0.03694 0.03460 -2.91547 D7 2.00541 -0.00902 0.00000 -0.08417 -0.08480 1.92062 D8 -0.18743 -0.00373 0.00000 -0.05220 -0.05194 -0.23936 D9 -3.13100 -0.00078 0.00000 -0.01377 -0.01333 3.13886 D10 0.04040 -0.00093 0.00000 0.00614 0.00644 0.04684 D11 -0.10048 -0.00595 0.00000 0.01436 0.01383 -0.08666 D12 3.00354 -0.00171 0.00000 -0.01995 -0.02022 2.98332 D13 0.29039 0.00204 0.00000 -0.05358 -0.05242 0.23797 D14 3.00422 -0.00581 0.00000 -0.01111 -0.01205 2.99216 D15 -0.17495 -0.00157 0.00000 -0.04542 -0.04610 -0.22104 D16 -2.88810 0.00218 0.00000 -0.07906 -0.07830 -2.96639 D17 -3.11463 0.00151 0.00000 -0.00046 0.00010 -3.11453 D18 0.94089 0.00204 0.00000 -0.00210 -0.00180 0.93909 D19 -1.11181 0.00002 0.00000 -0.00344 -0.00357 -1.11538 D20 -1.70404 0.00221 0.00000 0.01861 0.01924 -1.68480 D21 -0.02253 0.00029 0.00000 -0.00630 -0.00599 -0.02853 D22 -2.25020 0.00083 0.00000 -0.00795 -0.00790 -2.25810 D23 1.98029 -0.00120 0.00000 -0.00929 -0.00967 1.97062 D24 1.38805 0.00099 0.00000 0.01276 0.01314 1.40120 D25 -0.03026 -0.00088 0.00000 -0.01129 -0.01127 -0.04154 D26 3.06555 -0.00149 0.00000 -0.01061 -0.01079 3.05476 D27 -3.12080 0.00037 0.00000 -0.00537 -0.00511 -3.12591 D28 -0.02499 -0.00024 0.00000 -0.00469 -0.00462 -0.02961 D29 -0.90998 -0.00169 0.00000 0.00321 0.00321 -0.90677 D30 -2.94994 -0.00106 0.00000 0.00260 0.00264 -2.94730 D31 1.24522 -0.00115 0.00000 0.00068 0.00067 1.24589 D32 -3.08463 -0.00079 0.00000 0.00422 0.00418 -3.08045 D33 1.15858 -0.00016 0.00000 0.00361 0.00362 1.16220 D34 -0.92944 -0.00025 0.00000 0.00169 0.00164 -0.92779 D35 1.10718 -0.00039 0.00000 0.00102 0.00052 1.10770 D36 -0.93279 0.00024 0.00000 0.00041 -0.00005 -0.93284 D37 -3.02081 0.00015 0.00000 -0.00151 -0.00203 -3.02283 D38 1.24480 -0.00502 0.00000 -0.04053 -0.03995 1.20486 D39 -0.79517 -0.00439 0.00000 -0.04115 -0.04051 -0.83568 D40 -2.88319 -0.00447 0.00000 -0.04306 -0.04249 -2.92567 D41 -2.53538 -0.00822 0.00000 -0.07704 -0.07510 -2.61049 D42 -1.18249 0.00481 0.00000 0.03177 0.03140 -1.15109 D43 1.01929 0.00340 0.00000 0.02620 0.02723 1.04651 D44 -0.51099 -0.00899 0.00000 -0.07929 -0.07789 -0.58888 D45 0.84190 0.00403 0.00000 0.02952 0.02861 0.87051 D46 3.04368 0.00262 0.00000 0.02394 0.02444 3.06812 D47 1.65842 -0.00857 0.00000 -0.07331 -0.07121 1.58721 D48 3.01131 0.00446 0.00000 0.03550 0.03529 3.04660 D49 -1.07009 0.00304 0.00000 0.02992 0.03112 -1.03898 D50 2.03726 0.00416 0.00000 0.02457 0.02418 2.06143 D51 -0.21734 0.00722 0.00000 0.06214 0.06115 -0.15619 D52 -3.13927 -0.00233 0.00000 0.00668 0.00677 -3.13250 D53 0.04566 -0.00175 0.00000 0.00603 0.00631 0.05197 D54 -0.82633 -0.00092 0.00000 0.02490 0.02480 -0.80153 D55 2.35859 -0.00033 0.00000 0.02425 0.02434 2.38293 D56 0.99674 -0.00071 0.00000 -0.00991 -0.00929 0.98744 D57 -2.10153 -0.00013 0.00000 -0.01056 -0.00975 -2.11128 D58 1.58528 -0.00084 0.00000 -0.03440 -0.03586 1.54942 D59 -1.51298 -0.00026 0.00000 -0.03505 -0.03632 -1.54930 D60 2.87612 0.00075 0.00000 -0.00882 -0.00863 2.86749 D61 -1.37758 0.00074 0.00000 -0.01600 -0.01583 -1.39340 D62 0.74560 0.00146 0.00000 -0.02130 -0.02102 0.72458 D63 -1.07400 0.00204 0.00000 0.01798 0.01775 -1.05624 D64 0.95550 0.00203 0.00000 0.01081 0.01055 0.96605 D65 3.07867 0.00274 0.00000 0.00550 0.00536 3.08404 D66 1.00839 0.00024 0.00000 0.00910 0.00869 1.01709 D67 3.03788 0.00023 0.00000 0.00192 0.00149 3.03938 D68 -1.12212 0.00094 0.00000 -0.00338 -0.00370 -1.12582 D69 0.67464 0.00215 0.00000 0.00441 0.00521 0.67985 D70 2.70413 0.00215 0.00000 -0.00276 -0.00199 2.70214 D71 -1.45588 0.00286 0.00000 -0.00807 -0.00718 -1.46306 D72 2.17380 0.00647 0.00000 -0.00492 -0.00510 2.16870 D73 -0.93229 0.00246 0.00000 0.02718 0.02647 -0.90581 D74 1.59554 -0.00294 0.00000 0.06412 0.06522 1.66076 D75 0.01161 0.00630 0.00000 -0.02769 -0.02748 -0.01588 D76 -3.09448 0.00229 0.00000 0.00441 0.00409 -3.09039 D77 -0.56665 -0.00312 0.00000 0.04135 0.04283 -0.52382 D78 -2.05458 0.00587 0.00000 -0.01036 -0.00993 -2.06451 D79 1.12252 0.00186 0.00000 0.02174 0.02164 1.14416 D80 -2.63284 -0.00354 0.00000 0.05868 0.06039 -2.57245 D81 -1.66459 -0.00276 0.00000 0.05980 0.06189 -1.60270 D82 0.63719 -0.00405 0.00000 0.04391 0.04489 0.68208 D83 0.11798 -0.00037 0.00000 0.01169 0.01192 0.12990 D84 2.15167 -0.00064 0.00000 0.01313 0.01319 2.16487 D85 -2.04534 -0.00057 0.00000 0.01223 0.01237 -2.03298 D86 -2.00372 0.00062 0.00000 0.00112 0.00125 -2.00247 D87 0.02998 0.00034 0.00000 0.00256 0.00252 0.03250 D88 2.11614 0.00041 0.00000 0.00166 0.00170 2.11784 D89 2.18044 0.00070 0.00000 0.00251 0.00271 2.18316 D90 -2.06904 0.00042 0.00000 0.00396 0.00399 -2.06506 D91 0.01712 0.00050 0.00000 0.00306 0.00316 0.02028 D92 2.45453 -0.00719 0.00000 -0.05879 -0.05654 2.39798 D93 2.05170 -0.00791 0.00000 -0.06033 -0.05835 1.99335 D94 0.22700 0.00328 0.00000 0.06297 0.06375 0.29075 D95 -2.93668 0.00585 0.00000 0.04312 0.04433 -2.89235 D96 3.09912 -0.00569 0.00000 -0.01501 -0.01624 3.08287 D97 -0.06456 -0.00312 0.00000 -0.03487 -0.03567 -0.10023 D98 -2.69589 0.00758 0.00000 0.03288 0.03524 -2.66066 D99 -2.56413 0.00712 0.00000 0.02081 0.02239 -2.54174 D100 2.76959 -0.00576 0.00000 -0.00986 -0.00996 2.75963 D101 2.59820 -0.00666 0.00000 -0.01727 -0.01673 2.58147 D102 -0.23803 -0.00088 0.00000 -0.05835 -0.05902 -0.29704 D103 -0.37596 -0.00143 0.00000 -0.08515 -0.08709 -0.46305 D104 -0.22243 -0.00188 0.00000 -0.06975 -0.06937 -0.29181 D105 -0.36037 -0.00242 0.00000 -0.09655 -0.09744 -0.45781 D106 -2.80764 0.00392 0.00000 -0.03422 -0.03525 -2.84289 D107 -2.32070 0.00236 0.00000 -0.00671 -0.00377 -2.32448 Item Value Threshold Converged? Maximum Force 0.011925 0.000450 NO RMS Force 0.003510 0.000300 NO Maximum Displacement 0.166095 0.001800 NO RMS Displacement 0.026977 0.001200 NO Predicted change in Energy=-9.517011D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.036055 1.026549 -0.913132 2 8 0 0.342645 5.502365 -0.312855 3 6 0 0.723101 4.372741 -0.385386 4 6 0 0.589335 2.036586 -0.728671 5 8 0 -0.104380 3.302622 -0.595189 6 6 0 4.464650 3.662480 -1.317940 7 6 0 3.609596 4.307397 -0.257355 8 6 0 3.821633 1.670978 -0.254548 9 6 0 4.549259 2.348493 -1.334416 10 1 0 4.938240 4.275568 -2.058892 11 1 0 5.060225 1.775212 -2.079242 12 1 0 3.888195 0.600352 -0.249396 13 1 0 3.624102 5.372500 -0.396486 14 6 0 4.019689 2.269433 1.148590 15 1 0 3.252016 1.891881 1.802999 16 1 0 4.977518 1.880988 1.484424 17 6 0 4.008519 3.834596 1.152682 18 1 0 3.247340 4.168445 1.842840 19 1 0 4.961735 4.237010 1.469293 20 6 0 2.156347 3.824016 -0.558379 21 1 0 2.229316 4.400168 -1.485421 22 6 0 1.920839 2.381202 -0.523877 23 1 0 2.596001 1.500056 -0.786015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.531741 0.000000 3 C 3.471575 1.194177 0.000000 4 C 1.202212 3.499341 2.365028 0.000000 5 O 2.299187 2.262391 1.368904 1.449795 0.000000 6 C 5.231476 4.624532 3.920882 4.243681 4.639817 7 C 4.948209 3.479080 2.890072 3.807978 3.862295 8 C 3.966205 5.175547 4.113094 3.287280 4.265193 9 C 4.790628 5.355940 4.431447 4.018110 4.807616 10 H 6.050827 5.066870 4.536239 5.069073 5.340138 11 H 5.281324 6.266367 5.331693 4.677736 5.586460 12 H 4.002741 6.050181 4.926178 3.629731 4.833476 13 H 5.705345 3.285090 3.068460 4.521999 4.269128 14 C 4.716410 5.109630 4.200533 3.917353 4.595235 15 H 4.351733 5.096752 4.164026 3.676977 4.359689 16 H 5.622656 6.150335 5.273052 4.917127 5.671994 17 C 5.339597 4.285777 3.667318 4.296876 4.500443 18 H 5.314845 3.855336 3.373205 4.268780 4.234107 19 H 6.400072 5.110105 4.628637 5.365705 5.549837 20 C 3.571876 2.483275 1.544416 2.383156 2.320365 21 H 4.103745 2.479774 1.865345 2.974681 2.728233 22 C 2.411646 3.503839 2.328086 1.390540 2.226120 23 H 2.677329 4.617356 3.452619 2.077946 3.252340 6 7 8 9 10 6 C 0.000000 7 C 1.507274 0.000000 8 C 2.347414 2.644933 0.000000 9 C 1.316811 2.424939 1.467849 0.000000 10 H 1.071996 2.238715 3.359518 2.095183 0.000000 11 H 2.120394 3.440285 2.207823 1.069815 2.503413 12 H 3.294042 3.717507 1.072705 2.161081 4.228958 13 H 2.116546 1.074249 3.709505 3.298521 2.386171 14 C 2.867462 2.509612 1.538236 2.540081 3.893103 15 H 3.787580 3.194940 2.146336 3.425596 4.841438 16 H 3.360057 3.285188 2.098618 2.889260 4.276756 17 C 2.518263 1.539768 2.587753 2.947296 3.372394 18 H 3.424671 2.135733 3.311524 3.886152 4.253720 19 H 2.888918 2.194208 3.294841 3.405498 3.528474 20 C 2.435423 1.560834 2.738807 2.916407 3.192862 21 H 2.359863 1.849844 3.391018 3.100695 2.771762 22 C 2.956887 2.575493 2.046943 2.750752 3.879382 23 H 2.907038 3.031174 1.346790 2.199046 3.848346 11 12 13 14 15 11 H 0.000000 12 H 2.470280 0.000000 13 H 4.223103 4.781712 0.000000 14 C 3.427224 2.181167 3.488949 0.000000 15 H 4.284276 2.507009 4.134113 1.077088 0.000000 16 H 3.566194 2.415116 4.190490 1.086789 1.754698 17 C 3.973975 3.527128 2.216494 1.565208 2.183885 18 H 4.939316 4.185622 2.570268 2.164429 2.276918 19 H 4.319982 4.163131 2.561197 2.204917 2.921323 20 C 3.865634 3.672435 2.139699 2.966903 3.241874 21 H 3.906029 4.326458 2.019068 3.831903 4.260414 22 C 3.555577 2.667819 3.444590 2.686040 2.725036 23 H 2.796524 1.663488 4.025487 2.522206 2.699421 16 17 18 19 20 16 H 0.000000 17 C 2.205809 0.000000 18 H 2.890404 1.080355 0.000000 19 H 2.356123 1.082035 1.755958 0.000000 20 C 3.988408 2.521583 2.659840 3.486003 0.000000 21 H 4.766430 3.231876 3.488178 4.027787 1.093929 22 C 3.691446 3.046575 3.248876 4.082132 1.462316 23 H 3.312344 3.347212 3.802029 4.263101 2.376112 21 22 23 21 H 0.000000 22 C 2.257421 0.000000 23 H 3.005707 1.140605 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.255884 2.284382 -0.008623 2 8 0 -2.149252 -2.246102 -0.013052 3 6 0 -1.695468 -1.141605 -0.028077 4 6 0 -1.691503 1.223080 0.012000 5 8 0 -2.458357 -0.005359 -0.057116 6 6 0 1.949152 -0.544612 1.288607 7 6 0 1.181890 -1.267804 0.211491 8 6 0 1.592781 1.328662 -0.080406 9 6 0 2.130926 0.753035 1.157994 10 1 0 2.281711 -1.084733 2.152811 11 1 0 2.590317 1.385474 1.888395 12 1 0 1.740781 2.383728 -0.205420 13 1 0 1.098364 -2.305060 0.478206 14 6 0 1.912758 0.543746 -1.364031 15 1 0 1.260746 0.879630 -2.152816 16 1 0 2.930911 0.827154 -1.617317 17 6 0 1.783055 -1.005370 -1.181568 18 1 0 1.087636 -1.378655 -1.919280 19 1 0 2.734120 -1.502035 -1.321568 20 6 0 -0.256037 -0.662789 0.261736 21 1 0 -0.339664 -1.118194 1.252843 22 6 0 -0.375136 0.775160 0.024062 23 1 0 0.328516 1.640296 0.263629 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2630847 0.7363817 0.5695464 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 805.5748099885 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.76D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\final project\Dielsalder_react_prod_ENDO_Qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 0.005197 -0.003665 -0.000809 Ang= 0.73 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.467374511 A.U. after 15 cycles NFock= 15 Conv=0.44D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000583123 0.001491414 -0.002816064 2 8 0.000165601 -0.000821739 0.003494493 3 6 0.004239453 -0.002176640 0.026261544 4 6 -0.008479237 -0.002736342 0.024580232 5 8 -0.000610586 0.001121139 -0.003534110 6 6 0.003906705 0.002603034 -0.000915580 7 6 -0.011568076 0.004641984 0.038193806 8 6 0.009163547 -0.003464974 0.025641565 9 6 0.000009728 0.001705156 0.000428437 10 1 0.000350530 0.000006470 0.000204975 11 1 0.000301077 0.000160130 0.000182691 12 1 -0.001507614 -0.005668511 0.000097812 13 1 0.002686024 0.005789284 0.009125474 14 6 -0.000066861 0.000170880 -0.000018901 15 1 0.000966993 -0.001992963 0.000119020 16 1 0.000580587 0.001866516 0.000435864 17 6 0.001100142 -0.006929507 -0.003736607 18 1 0.001244683 0.001999325 0.000606105 19 1 0.001082028 -0.001942800 -0.001607286 20 6 0.012343387 0.029929659 -0.041724663 21 1 -0.013673632 -0.031380583 -0.039436640 22 6 0.010329024 -0.005930464 -0.012302544 23 1 -0.013146627 0.011559532 -0.023279623 ------------------------------------------------------------------- Cartesian Forces: Max 0.041724663 RMS 0.012469697 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010792482 RMS 0.003101729 Search for a saddle point. Step number 29 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02119 0.00112 0.00175 0.00238 0.00776 Eigenvalues --- 0.01038 0.01144 0.01370 0.01434 0.01718 Eigenvalues --- 0.01896 0.02257 0.02617 0.02630 0.02748 Eigenvalues --- 0.03271 0.03523 0.03548 0.03769 0.04005 Eigenvalues --- 0.04168 0.04348 0.04605 0.04794 0.05950 Eigenvalues --- 0.06656 0.06927 0.07837 0.08000 0.08626 Eigenvalues --- 0.11654 0.11976 0.12304 0.12378 0.12726 Eigenvalues --- 0.13309 0.15609 0.16988 0.18986 0.19267 Eigenvalues --- 0.21973 0.22781 0.23935 0.24531 0.24862 Eigenvalues --- 0.25406 0.25732 0.27121 0.28319 0.29636 Eigenvalues --- 0.29953 0.30049 0.30703 0.30801 0.31496 Eigenvalues --- 0.33722 0.34481 0.35596 0.35646 0.45463 Eigenvalues --- 0.56491 0.85463 0.866861000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: A59 R18 A58 A55 D75 1 0.31261 -0.30318 0.25561 -0.20445 -0.19042 R17 D80 D74 D16 D81 1 0.18028 0.17940 0.17898 -0.17565 0.16922 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00159 0.01394 -0.02389 -0.02119 2 R2 -0.00248 0.00269 -0.00972 0.00112 3 R3 -0.01134 -0.00120 0.01133 0.00175 4 R4 0.01350 -0.01264 -0.01490 0.00238 5 R5 -0.00325 0.03558 0.01226 0.00776 6 R6 -0.00658 -0.07808 0.01093 0.01038 7 R7 -0.00869 0.00930 0.01878 0.01144 8 R8 -0.01623 0.00299 -0.00356 0.01370 9 R9 -0.00227 0.00025 -0.00336 0.01434 10 R10 -0.02241 0.00432 0.00653 0.01718 11 R11 0.00915 -0.01046 0.00163 0.01896 12 R12 -0.11029 0.04047 -0.00492 0.02257 13 R13 -0.17938 -0.03439 0.00646 0.02617 14 R14 -0.00936 -0.00841 0.00029 0.02630 15 R15 -0.01993 -0.00169 -0.00010 0.02748 16 R16 -0.02345 -0.00911 0.00477 0.03271 17 R17 -0.12969 0.18028 -0.00372 0.03523 18 R18 -0.17071 -0.30318 -0.00192 0.03548 19 R19 -0.00251 -0.00109 -0.00247 0.03769 20 R20 -0.19980 -0.14340 -0.00175 0.04005 21 R21 -0.07539 -0.02364 -0.00277 0.04168 22 R22 -0.00452 -0.00134 -0.00119 0.04348 23 R23 -0.00349 0.00032 0.00132 0.04605 24 R24 -0.01153 -0.01419 -0.00264 0.04794 25 R25 -0.00416 -0.00191 -0.00093 0.05950 26 R26 -0.00401 0.00154 0.00017 0.06656 27 R27 -0.01182 0.00111 0.00179 0.06927 28 R28 0.03770 -0.00354 0.00006 0.07837 29 R29 0.00672 0.12610 0.00037 0.08000 30 A1 0.00278 0.00261 -0.00033 0.08626 31 A2 -0.01216 -0.00017 0.00063 0.11654 32 A3 0.00936 -0.00450 -0.00010 0.11976 33 A4 0.00057 -0.00569 -0.00015 0.12304 34 A5 -0.00388 0.03161 0.00060 0.12378 35 A6 0.00411 -0.02842 -0.00090 0.12726 36 A7 0.00282 0.00241 0.00053 0.13309 37 A8 -0.00541 0.01875 -0.00173 0.15609 38 A9 0.00503 -0.00937 -0.00029 0.16988 39 A10 0.00018 -0.00868 0.00099 0.18986 40 A11 -0.02483 -0.01170 0.00160 0.19267 41 A12 0.00916 0.00428 0.00119 0.21973 42 A13 0.13018 0.01589 0.00105 0.22781 43 A14 0.09910 0.00990 -0.00119 0.23935 44 A15 0.01902 0.00338 -0.00014 0.24531 45 A16 0.05237 0.00726 0.00008 0.24862 46 A17 -0.17466 -0.01778 0.00122 0.25406 47 A18 -0.14322 -0.01225 -0.00038 0.25732 48 A19 -0.01676 0.01985 0.00244 0.27121 49 A20 0.03744 0.01478 0.00122 0.28319 50 A21 0.12694 -0.01049 -0.00009 0.29636 51 A22 0.15523 0.08613 0.00051 0.29953 52 A23 -0.01584 -0.02899 -0.00016 0.30049 53 A24 -0.00948 0.04365 -0.00005 0.30703 54 A25 -0.12803 -0.04388 -0.00075 0.30801 55 A26 -0.14558 -0.14015 -0.00011 0.31496 56 A27 -0.00584 -0.00583 0.00192 0.33722 57 A28 0.00160 0.00352 -0.00043 0.34481 58 A29 0.00395 0.00251 0.00017 0.35596 59 A30 0.01245 0.00767 0.00017 0.35646 60 A31 -0.00087 -0.03667 -0.00145 0.45463 61 A32 -0.02229 0.02555 0.00145 0.56491 62 A33 -0.00359 0.00109 -0.00042 0.85463 63 A34 0.00758 0.00739 -0.00041 0.86686 64 A35 0.00698 -0.00730 0.000001000.00000 65 A36 0.00759 -0.00683 0.000001000.00000 66 A37 -0.00925 -0.00029 0.000001000.00000 67 A38 0.00599 0.00656 0.000001000.00000 68 A39 -0.00339 0.00132 0.000001000.00000 69 A40 -0.00411 -0.00259 0.000001000.00000 70 A41 0.00259 0.00176 0.000001000.00000 71 A42 0.06227 0.04544 0.000001000.00000 72 A43 -0.03555 -0.00459 0.000001000.00000 73 A44 -0.01725 -0.02090 0.000001000.00000 74 A45 -0.04824 -0.03886 0.000001000.00000 75 A46 0.02454 0.00989 0.000001000.00000 76 A47 -0.05280 -0.02549 0.000001000.00000 77 A48 -0.06607 -0.01886 0.000001000.00000 78 A49 0.01708 0.03303 0.000001000.00000 79 A50 0.01590 0.03576 0.000001000.00000 80 A51 0.01315 -0.03005 0.000001000.00000 81 A52 -0.00081 0.04404 0.000001000.00000 82 A53 -0.00471 0.10753 0.000001000.00000 83 A54 -0.02057 -0.01922 0.000001000.00000 84 A55 -0.02860 -0.20445 0.000001000.00000 85 A56 -0.00552 0.15157 0.000001000.00000 86 A57 -0.05562 0.13657 0.000001000.00000 87 A58 0.00799 0.25561 0.000001000.00000 88 A59 0.04836 0.31261 0.000001000.00000 89 D1 -0.00049 -0.02523 0.000001000.00000 90 D2 0.00099 -0.01491 0.000001000.00000 91 D3 -0.18930 -0.07938 0.000001000.00000 92 D4 -0.06910 -0.00949 0.000001000.00000 93 D5 -0.00302 0.00937 0.000001000.00000 94 D6 -0.18839 -0.09016 0.000001000.00000 95 D7 -0.06820 -0.02027 0.000001000.00000 96 D8 -0.00212 -0.00141 0.000001000.00000 97 D9 0.01793 -0.00914 0.000001000.00000 98 D10 0.00492 0.03078 0.000001000.00000 99 D11 0.19304 0.14998 0.000001000.00000 100 D12 -0.02377 0.01382 0.000001000.00000 101 D13 0.03185 -0.12275 0.000001000.00000 102 D14 0.20980 0.09709 0.000001000.00000 103 D15 -0.00701 -0.03908 0.000001000.00000 104 D16 0.04861 -0.17565 0.000001000.00000 105 D17 -0.00482 -0.02371 0.000001000.00000 106 D18 -0.01744 -0.02235 0.000001000.00000 107 D19 0.10944 -0.01269 0.000001000.00000 108 D20 0.08131 -0.01724 0.000001000.00000 109 D21 -0.00887 -0.01006 0.000001000.00000 110 D22 -0.02149 -0.00871 0.000001000.00000 111 D23 0.10539 0.00096 0.000001000.00000 112 D24 0.07726 -0.00359 0.000001000.00000 113 D25 0.00165 0.00252 0.000001000.00000 114 D26 -0.00563 0.00789 0.000001000.00000 115 D27 0.00566 -0.01153 0.000001000.00000 116 D28 -0.00162 -0.00617 0.000001000.00000 117 D29 -0.00421 0.00634 0.000001000.00000 118 D30 0.00063 0.00853 0.000001000.00000 119 D31 -0.00011 0.00255 0.000001000.00000 120 D32 0.00678 0.01599 0.000001000.00000 121 D33 0.01162 0.01818 0.000001000.00000 122 D34 0.01088 0.01220 0.000001000.00000 123 D35 0.05461 0.01742 0.000001000.00000 124 D36 0.05945 0.01961 0.000001000.00000 125 D37 0.05870 0.01363 0.000001000.00000 126 D38 0.04084 0.01989 0.000001000.00000 127 D39 0.04568 0.02208 0.000001000.00000 128 D40 0.04494 0.01609 0.000001000.00000 129 D41 0.10858 0.05885 0.000001000.00000 130 D42 -0.00796 0.00142 0.000001000.00000 131 D43 -0.09250 -0.03601 0.000001000.00000 132 D44 0.16534 0.05629 0.000001000.00000 133 D45 0.04880 -0.00113 0.000001000.00000 134 D46 -0.03573 -0.03857 0.000001000.00000 135 D47 0.11475 0.05412 0.000001000.00000 136 D48 -0.00179 -0.00330 0.000001000.00000 137 D49 -0.08632 -0.04074 0.000001000.00000 138 D50 0.06311 0.00961 0.000001000.00000 139 D51 0.01958 -0.00368 0.000001000.00000 140 D52 0.00226 0.05049 0.000001000.00000 141 D53 0.00920 0.04537 0.000001000.00000 142 D54 0.00048 0.04349 0.000001000.00000 143 D55 0.00742 0.03837 0.000001000.00000 144 D56 -0.06762 -0.00789 0.000001000.00000 145 D57 -0.06068 -0.01301 0.000001000.00000 146 D58 -0.02972 -0.05850 0.000001000.00000 147 D59 -0.02278 -0.06362 0.000001000.00000 148 D60 -0.01522 -0.02310 0.000001000.00000 149 D61 -0.01407 -0.03707 0.000001000.00000 150 D62 -0.01876 -0.05562 0.000001000.00000 151 D63 -0.01853 -0.00855 0.000001000.00000 152 D64 -0.01737 -0.02252 0.000001000.00000 153 D65 -0.02207 -0.04106 0.000001000.00000 154 D66 -0.10136 0.00809 0.000001000.00000 155 D67 -0.10020 -0.00588 0.000001000.00000 156 D68 -0.10490 -0.02443 0.000001000.00000 157 D69 -0.14943 -0.03049 0.000001000.00000 158 D70 -0.14828 -0.04446 0.000001000.00000 159 D71 -0.15297 -0.06301 0.000001000.00000 160 D72 -0.15241 -0.14849 0.000001000.00000 161 D73 0.05036 -0.02251 0.000001000.00000 162 D74 0.09292 0.17898 0.000001000.00000 163 D75 -0.21368 -0.19042 0.000001000.00000 164 D76 -0.01091 -0.06444 0.000001000.00000 165 D77 0.03165 0.13706 0.000001000.00000 166 D78 -0.12147 -0.14808 0.000001000.00000 167 D79 0.08130 -0.02210 0.000001000.00000 168 D80 0.12386 0.17940 0.000001000.00000 169 D81 0.00495 0.16922 0.000001000.00000 170 D82 0.09495 0.16099 0.000001000.00000 171 D83 0.01934 0.03775 0.000001000.00000 172 D84 0.01071 0.03446 0.000001000.00000 173 D85 0.00925 0.03591 0.000001000.00000 174 D86 0.01330 0.00456 0.000001000.00000 175 D87 0.00467 0.00128 0.000001000.00000 176 D88 0.00321 0.00273 0.000001000.00000 177 D89 0.00825 0.00303 0.000001000.00000 178 D90 -0.00038 -0.00025 0.000001000.00000 179 D91 -0.00185 0.00120 0.000001000.00000 180 D92 0.07261 0.05074 0.000001000.00000 181 D93 0.05926 0.05098 0.000001000.00000 182 D94 0.00440 0.03326 0.000001000.00000 183 D95 -0.12015 -0.04721 0.000001000.00000 184 D96 0.15944 0.11364 0.000001000.00000 185 D97 0.03489 0.03317 0.000001000.00000 186 D98 -0.14201 -0.10921 0.000001000.00000 187 D99 -0.13970 -0.10927 0.000001000.00000 188 D100 0.08800 0.10153 0.000001000.00000 189 D101 0.09064 0.10575 0.000001000.00000 190 D102 -0.02035 -0.09466 0.000001000.00000 191 D103 -0.04587 -0.13542 0.000001000.00000 192 D104 -0.00947 -0.09381 0.000001000.00000 193 D105 -0.03499 -0.13457 0.000001000.00000 194 D106 -0.14209 -0.15573 0.000001000.00000 195 D107 -0.10307 -0.03586 0.000001000.00000 RFO step: Lambda0=1.553892004D-02 Lambda=-3.17631828D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.429 Iteration 1 RMS(Cart)= 0.02582361 RMS(Int)= 0.00133977 Iteration 2 RMS(Cart)= 0.00086800 RMS(Int)= 0.00080193 Iteration 3 RMS(Cart)= 0.00000163 RMS(Int)= 0.00080193 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00080193 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27185 -0.00112 0.00000 0.00028 0.00028 2.27213 R2 2.25667 -0.00062 0.00000 0.00054 0.00054 2.25721 R3 2.58685 0.00102 0.00000 0.00165 0.00185 2.58870 R4 2.91852 -0.00150 0.00000 -0.00828 -0.00823 2.91030 R5 2.73972 0.00091 0.00000 0.02237 0.02247 2.76219 R6 2.62774 0.00422 0.00000 -0.01092 -0.01107 2.61667 R7 2.84834 0.00103 0.00000 0.00760 0.00819 2.85652 R8 2.48841 -0.00002 0.00000 0.00146 0.00156 2.48997 R9 2.02578 0.00002 0.00000 0.00015 0.00015 2.02593 R10 2.03004 0.00022 0.00000 0.00174 0.00176 2.03179 R11 2.90974 -0.00037 0.00000 -0.00355 -0.00396 2.90578 R12 2.94955 -0.00548 0.00000 -0.03745 -0.03823 2.91132 R13 3.49570 0.01011 0.00000 0.06912 0.06917 3.56487 R14 2.77383 0.00132 0.00000 -0.00333 -0.00384 2.76999 R15 2.02712 0.00141 0.00000 0.00205 0.00058 2.02770 R16 2.90685 0.00025 0.00000 -0.00463 -0.00460 2.90225 R17 3.86816 0.00085 0.00000 0.09930 0.09707 3.96523 R18 2.54506 0.00929 0.00000 -0.06047 -0.05943 2.48563 R19 2.02166 -0.00007 0.00000 -0.00035 -0.00035 2.02131 R20 3.14354 0.00638 0.00000 -0.01140 -0.01055 3.13299 R21 3.81549 0.01079 0.00000 0.10186 0.10240 3.91789 R22 2.03540 0.00008 0.00000 0.00003 0.00003 2.03543 R23 2.05373 -0.00002 0.00000 0.00048 0.00048 2.05421 R24 2.95781 0.00061 0.00000 -0.00382 -0.00437 2.95345 R25 2.04158 0.00013 0.00000 0.00027 0.00027 2.04184 R26 2.04475 -0.00024 0.00000 -0.00049 -0.00049 2.04426 R27 2.06723 0.00314 0.00000 0.01658 0.01676 2.08398 R28 2.76338 0.00148 0.00000 -0.00235 -0.00192 2.76146 R29 2.15543 -0.00270 0.00000 0.03165 0.03465 2.19008 A1 2.16060 -0.00044 0.00000 0.00168 0.00172 2.16232 A2 2.26341 -0.00006 0.00000 0.00198 0.00211 2.26552 A3 1.84010 0.00040 0.00000 -0.00369 -0.00388 1.83622 A4 2.09310 0.00017 0.00000 -0.00373 -0.00358 2.08952 A5 2.38755 0.00124 0.00000 0.02024 0.02031 2.40786 A6 1.80103 -0.00141 0.00000 -0.01759 -0.01797 1.78306 A7 1.99053 0.00052 0.00000 0.00135 0.00126 1.99179 A8 2.06259 -0.00097 0.00000 0.00408 0.00421 2.06680 A9 2.08549 0.00050 0.00000 -0.00086 -0.00092 2.08456 A10 2.13371 0.00042 0.00000 -0.00343 -0.00352 2.13019 A11 1.90227 -0.00021 0.00000 -0.00274 -0.00266 1.89960 A12 1.94551 -0.00076 0.00000 -0.00346 -0.00335 1.94216 A13 1.83379 0.00059 0.00000 0.00720 0.00661 1.84040 A14 1.54841 -0.00135 0.00000 -0.01302 -0.01254 1.53587 A15 2.00375 0.00010 0.00000 -0.00411 -0.00410 1.99965 A16 1.86989 -0.00105 0.00000 0.00024 -0.00001 1.86988 A17 1.89942 0.00138 0.00000 0.00414 0.00465 1.90407 A18 2.52639 0.00108 0.00000 0.00166 0.00057 2.52696 A19 2.01911 0.00082 0.00000 0.01610 0.01567 2.03478 A20 2.01271 -0.00067 0.00000 0.00646 0.00673 2.01943 A21 1.77559 0.00049 0.00000 -0.00112 -0.00090 1.77469 A22 1.79198 -0.00060 0.00000 0.04027 0.03911 1.83108 A23 1.95619 0.00080 0.00000 -0.00600 -0.00624 1.94995 A24 1.98728 -0.00163 0.00000 0.00841 0.00768 1.99496 A25 1.67558 -0.00022 0.00000 -0.03135 -0.03078 1.64480 A26 2.12528 0.00061 0.00000 -0.07621 -0.07653 2.04875 A27 2.00372 0.00055 0.00000 0.00029 -0.00051 2.00320 A28 2.18233 -0.00048 0.00000 -0.00039 0.00000 2.18233 A29 2.09626 -0.00009 0.00000 0.00018 0.00058 2.09684 A30 1.90294 -0.00027 0.00000 0.00125 0.00127 1.90421 A31 1.82998 0.00104 0.00000 -0.00842 -0.00860 1.82138 A32 1.97198 -0.00078 0.00000 0.00701 0.00720 1.97918 A33 1.89138 -0.00033 0.00000 -0.00158 -0.00154 1.88984 A34 1.92181 0.00017 0.00000 0.00357 0.00322 1.92502 A35 1.94217 0.00020 0.00000 -0.00258 -0.00235 1.93982 A36 1.88232 0.00059 0.00000 0.00030 -0.00019 1.88212 A37 1.88344 -0.00008 0.00000 0.00150 0.00150 1.88495 A38 1.96275 -0.00041 0.00000 -0.00139 -0.00113 1.96162 A39 1.89200 -0.00036 0.00000 0.00075 0.00074 1.89273 A40 1.94590 0.00006 0.00000 -0.00140 -0.00109 1.94481 A41 1.89530 0.00019 0.00000 0.00040 0.00031 1.89561 A42 2.39266 -0.00463 0.00000 -0.03302 -0.03405 2.35861 A43 1.54049 0.00163 0.00000 0.01809 0.02031 1.56080 A44 1.77058 0.00007 0.00000 -0.00690 -0.00761 1.76297 A45 1.50898 0.00738 0.00000 0.05193 0.05271 1.56169 A46 2.03864 0.00096 0.00000 0.01543 0.01522 2.05386 A47 3.31107 0.00170 0.00000 0.01119 0.01270 3.32376 A48 2.15998 -0.00449 0.00000 -0.04290 -0.04328 2.11670 A49 1.00126 -0.00671 0.00000 -0.04569 -0.04571 0.95556 A50 1.41281 -0.00861 0.00000 -0.06500 -0.06449 1.34832 A51 2.53671 0.00189 0.00000 0.00651 0.00648 2.54318 A52 1.97715 -0.00065 0.00000 0.01048 0.01037 1.98752 A53 1.91931 -0.00041 0.00000 0.05227 0.05304 1.97235 A54 1.76796 -0.00111 0.00000 -0.01876 -0.01913 1.74883 A55 0.66410 0.00377 0.00000 -0.06641 -0.06475 0.59934 A56 3.89646 -0.00105 0.00000 0.06275 0.06341 3.95987 A57 2.74535 -0.00301 0.00000 0.03306 0.03102 2.77637 A58 1.92831 -0.00373 0.00000 0.09481 0.09377 2.02208 A59 2.50395 -0.00522 0.00000 0.10925 0.10771 2.61166 D1 3.07893 0.00219 0.00000 0.02276 0.02246 3.10139 D2 0.12827 0.00268 0.00000 0.02278 0.02256 0.15084 D3 0.43252 0.00606 0.00000 0.01756 0.01660 0.44912 D4 -1.01457 -0.00738 0.00000 -0.08430 -0.08414 -1.09872 D5 3.10863 -0.00289 0.00000 -0.04139 -0.04086 3.06777 D6 -2.91547 0.00548 0.00000 0.01743 0.01637 -2.89911 D7 1.92062 -0.00797 0.00000 -0.08442 -0.08438 1.83624 D8 -0.23936 -0.00348 0.00000 -0.04152 -0.04110 -0.28046 D9 3.13886 -0.00062 0.00000 -0.00876 -0.00807 3.13078 D10 0.04684 -0.00068 0.00000 0.00803 0.00817 0.05501 D11 -0.08666 -0.00490 0.00000 0.02987 0.02907 -0.05759 D12 2.98332 -0.00163 0.00000 -0.01712 -0.01747 2.96585 D13 0.23797 0.00138 0.00000 -0.05019 -0.04850 0.18947 D14 2.99216 -0.00490 0.00000 0.00711 0.00644 2.99860 D15 -0.22104 -0.00163 0.00000 -0.03989 -0.04010 -0.26114 D16 -2.96639 0.00138 0.00000 -0.07295 -0.07112 -3.03752 D17 -3.11453 0.00107 0.00000 -0.00778 -0.00729 -3.12182 D18 0.93909 0.00167 0.00000 0.00223 0.00249 0.94158 D19 -1.11538 0.00007 0.00000 -0.00514 -0.00520 -1.12059 D20 -1.68480 0.00182 0.00000 0.01222 0.01306 -1.67174 D21 -0.02853 0.00001 0.00000 -0.01199 -0.01176 -0.04029 D22 -2.25810 0.00061 0.00000 -0.00198 -0.00198 -2.26007 D23 1.97062 -0.00099 0.00000 -0.00935 -0.00967 1.96094 D24 1.40120 0.00077 0.00000 0.00801 0.00859 1.40979 D25 -0.04154 -0.00105 0.00000 -0.01304 -0.01290 -0.05444 D26 3.05476 -0.00140 0.00000 -0.01101 -0.01119 3.04356 D27 -3.12591 0.00003 0.00000 -0.00880 -0.00840 -3.13431 D28 -0.02961 -0.00031 0.00000 -0.00677 -0.00670 -0.03631 D29 -0.90677 -0.00113 0.00000 -0.00005 -0.00021 -0.90697 D30 -2.94730 -0.00098 0.00000 -0.00188 -0.00176 -2.94906 D31 1.24589 -0.00091 0.00000 -0.00252 -0.00246 1.24343 D32 -3.08045 -0.00028 0.00000 0.00982 0.00938 -3.07107 D33 1.16220 -0.00013 0.00000 0.00799 0.00782 1.17002 D34 -0.92779 -0.00006 0.00000 0.00735 0.00712 -0.92067 D35 1.10770 -0.00001 0.00000 0.00921 0.00871 1.11640 D36 -0.93284 0.00013 0.00000 0.00737 0.00715 -0.92569 D37 -3.02283 0.00020 0.00000 0.00674 0.00645 -3.01638 D38 1.20486 -0.00408 0.00000 -0.03268 -0.03267 1.17219 D39 -0.83568 -0.00393 0.00000 -0.03451 -0.03422 -0.86990 D40 -2.92567 -0.00386 0.00000 -0.03515 -0.03492 -2.96059 D41 -2.61049 -0.00715 0.00000 -0.04707 -0.04605 -2.65653 D42 -1.15109 0.00415 0.00000 0.04230 0.04203 -1.10906 D43 1.04651 0.00322 0.00000 0.02462 0.02521 1.07172 D44 -0.58888 -0.00757 0.00000 -0.04668 -0.04595 -0.63483 D45 0.87051 0.00373 0.00000 0.04269 0.04213 0.91264 D46 3.06812 0.00279 0.00000 0.02501 0.02530 3.09342 D47 1.58721 -0.00727 0.00000 -0.04902 -0.04811 1.53909 D48 3.04660 0.00403 0.00000 0.04036 0.03997 3.08656 D49 -1.03898 0.00310 0.00000 0.02267 0.02314 -1.01584 D50 2.06143 0.00371 0.00000 0.03842 0.03805 2.09949 D51 -0.15619 0.00650 0.00000 0.06655 0.06594 -0.09025 D52 -3.13250 -0.00190 0.00000 0.00719 0.00709 -3.12541 D53 0.05197 -0.00156 0.00000 0.00528 0.00549 0.05746 D54 -0.80153 -0.00049 0.00000 0.02285 0.02266 -0.77887 D55 2.38293 -0.00015 0.00000 0.02095 0.02106 2.40399 D56 0.98744 -0.00069 0.00000 -0.01177 -0.01114 0.97630 D57 -2.11128 -0.00035 0.00000 -0.01367 -0.01274 -2.12402 D58 1.54942 -0.00072 0.00000 -0.03968 -0.04134 1.50808 D59 -1.54930 -0.00038 0.00000 -0.04158 -0.04294 -1.59225 D60 2.86749 0.00054 0.00000 -0.00922 -0.00915 2.85834 D61 -1.39340 0.00057 0.00000 -0.01477 -0.01472 -1.40813 D62 0.72458 0.00106 0.00000 -0.01949 -0.01920 0.70538 D63 -1.05624 0.00195 0.00000 0.01569 0.01532 -1.04093 D64 0.96605 0.00198 0.00000 0.01013 0.00974 0.97579 D65 3.08404 0.00246 0.00000 0.00541 0.00526 3.08930 D66 1.01709 0.00026 0.00000 0.00684 0.00637 1.02345 D67 3.03938 0.00029 0.00000 0.00128 0.00079 3.04016 D68 -1.12582 0.00078 0.00000 -0.00344 -0.00369 -1.12951 D69 0.67985 0.00159 0.00000 -0.00129 -0.00007 0.67978 D70 2.70214 0.00162 0.00000 -0.00685 -0.00564 2.69650 D71 -1.46306 0.00210 0.00000 -0.01157 -0.01012 -1.47318 D72 2.16870 0.00584 0.00000 -0.01851 -0.01887 2.14984 D73 -0.90581 0.00277 0.00000 0.02494 0.02380 -0.88202 D74 1.66076 -0.00195 0.00000 0.07725 0.07859 1.73935 D75 -0.01588 0.00541 0.00000 -0.04233 -0.04209 -0.05796 D76 -3.09039 0.00235 0.00000 0.00112 0.00058 -3.08982 D77 -0.52382 -0.00238 0.00000 0.05343 0.05537 -0.46845 D78 -2.06451 0.00518 0.00000 -0.02105 -0.02066 -2.08517 D79 1.14416 0.00212 0.00000 0.02240 0.02201 1.16617 D80 -2.57245 -0.00261 0.00000 0.07471 0.07680 -2.49565 D81 -1.60270 -0.00192 0.00000 0.07260 0.07529 -1.52741 D82 0.68208 -0.00298 0.00000 0.05919 0.06033 0.74241 D83 0.12990 -0.00044 0.00000 0.01237 0.01261 0.14250 D84 2.16487 -0.00040 0.00000 0.01469 0.01466 2.17953 D85 -2.03298 -0.00036 0.00000 0.01482 0.01486 -2.01811 D86 -2.00247 0.00034 0.00000 0.00324 0.00347 -1.99900 D87 0.03250 0.00038 0.00000 0.00557 0.00553 0.03803 D88 2.11784 0.00041 0.00000 0.00569 0.00573 2.12357 D89 2.18316 0.00051 0.00000 0.00453 0.00480 2.18796 D90 -2.06506 0.00055 0.00000 0.00686 0.00686 -2.05819 D91 0.02028 0.00058 0.00000 0.00698 0.00706 0.02735 D92 2.39798 -0.00570 0.00000 -0.04136 -0.03916 2.35883 D93 1.99335 -0.00661 0.00000 -0.05011 -0.04819 1.94517 D94 0.29075 0.00323 0.00000 0.05416 0.05456 0.34531 D95 -2.89235 0.00525 0.00000 0.02750 0.02855 -2.86380 D96 3.08287 -0.00526 0.00000 -0.00440 -0.00511 3.07777 D97 -0.10023 -0.00324 0.00000 -0.03106 -0.03112 -0.13135 D98 -2.66066 0.00693 0.00000 0.01289 0.01438 -2.64628 D99 -2.54174 0.00616 0.00000 -0.00218 -0.00141 -2.54314 D100 2.75963 -0.00512 0.00000 -0.00622 -0.00628 2.75336 D101 2.58147 -0.00591 0.00000 -0.01553 -0.01497 2.56650 D102 -0.29704 -0.00130 0.00000 -0.07129 -0.07160 -0.36864 D103 -0.46305 -0.00230 0.00000 -0.10669 -0.10808 -0.57113 D104 -0.29181 -0.00221 0.00000 -0.08344 -0.08268 -0.37448 D105 -0.45781 -0.00321 0.00000 -0.11885 -0.11916 -0.57697 D106 -2.84289 0.00342 0.00000 -0.05003 -0.05198 -2.89487 D107 -2.32448 0.00140 0.00000 -0.01815 -0.01548 -2.33996 Item Value Threshold Converged? Maximum Force 0.010792 0.000450 NO RMS Force 0.003102 0.000300 NO Maximum Displacement 0.139113 0.001800 NO RMS Displacement 0.026021 0.001200 NO Predicted change in Energy=-7.223574D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.073174 1.049896 -0.927525 2 8 0 0.385286 5.516490 -0.239239 3 6 0 0.746941 4.384054 -0.355601 4 6 0 0.575519 2.044519 -0.738857 5 8 0 -0.100118 3.330649 -0.577883 6 6 0 4.469839 3.660916 -1.320371 7 6 0 3.591945 4.299687 -0.268598 8 6 0 3.853612 1.660354 -0.261341 9 6 0 4.571583 2.347344 -1.338921 10 1 0 4.943081 4.278665 -2.057779 11 1 0 5.091102 1.782105 -2.083710 12 1 0 3.929552 0.590250 -0.239774 13 1 0 3.604985 5.365932 -0.406293 14 6 0 4.012633 2.269872 1.139335 15 1 0 3.242153 1.879820 1.783050 16 1 0 4.971221 1.895149 1.489128 17 6 0 3.982732 3.832478 1.143293 18 1 0 3.212643 4.157946 1.827768 19 1 0 4.928983 4.245074 1.466739 20 6 0 2.161863 3.819141 -0.580681 21 1 0 2.206559 4.346607 -1.548122 22 6 0 1.901040 2.382423 -0.523997 23 1 0 2.629885 1.502267 -0.716995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.542508 0.000000 3 C 3.480847 1.194465 0.000000 4 C 1.202361 3.512889 2.376908 0.000000 5 O 2.307555 2.264552 1.369883 1.461687 0.000000 6 C 5.254590 4.614712 3.913269 4.256363 4.641645 7 C 4.942512 3.429888 2.847584 3.795492 3.829624 8 C 4.029406 5.186479 4.132654 3.334892 4.303727 9 C 4.840081 5.364500 4.443308 4.052198 4.834341 10 H 6.071675 5.060908 4.529471 5.080016 5.340663 11 H 5.342532 6.284298 5.350535 4.718896 5.622657 12 H 4.087309 6.068745 4.953320 3.689651 4.884910 13 H 5.694621 3.227543 3.022427 4.507776 4.230792 14 C 4.738573 5.059510 4.167655 3.923283 4.581354 15 H 4.362039 5.047446 4.131719 3.673973 4.341622 16 H 5.656906 6.093617 5.238532 4.930358 5.661420 17 C 5.336799 4.205819 3.608499 4.283502 4.459141 18 H 5.296056 3.756609 3.301199 4.243650 4.176836 19 H 6.400253 5.017174 4.563958 5.353480 5.505316 20 C 3.575529 2.480686 1.540062 2.385538 2.314128 21 H 4.055937 2.529592 1.885203 2.935100 2.700794 22 C 2.415778 3.492989 2.316641 1.384684 2.215100 23 H 2.748725 4.623901 3.461326 2.124838 3.288654 6 7 8 9 10 6 C 0.000000 7 C 1.511606 0.000000 8 C 2.345960 2.652283 0.000000 9 C 1.317637 2.432473 1.465816 0.000000 10 H 1.072074 2.242137 3.357035 2.093984 0.000000 11 H 2.120986 3.446784 2.206181 1.069629 2.501078 12 H 3.299786 3.724881 1.073012 2.169726 4.235185 13 H 2.119102 1.075178 3.716738 3.303934 2.387479 14 C 2.862550 2.505874 1.535804 2.541688 3.888768 15 H 3.782953 3.191766 2.145130 3.425298 4.837311 16 H 3.355980 3.282348 2.090053 2.891721 4.273463 17 C 2.517210 1.537673 2.589940 2.951907 3.371678 18 H 3.426129 2.135114 3.318612 3.892674 4.255169 19 H 2.884447 2.191357 3.289903 3.406001 3.524706 20 C 2.428771 1.540603 2.761224 2.923673 3.182476 21 H 2.375811 1.886446 3.403608 3.103894 2.784407 22 C 2.977832 2.569103 2.098311 2.792334 3.899004 23 H 2.899872 2.992020 1.315341 2.207066 3.854474 11 12 13 14 15 11 H 0.000000 12 H 2.483912 0.000000 13 H 4.226830 4.789595 0.000000 14 C 3.433516 2.174851 3.484356 0.000000 15 H 4.287189 2.495461 4.132535 1.077102 0.000000 16 H 3.576636 2.403526 4.183965 1.087043 1.753939 17 C 3.980711 3.525301 2.212554 1.562897 2.184174 18 H 4.947008 4.185349 2.569862 2.163041 2.278756 19 H 4.324140 4.155574 2.552948 2.201889 2.922306 20 C 3.871570 3.696848 2.122634 2.963788 3.242717 21 H 3.896680 4.334824 2.073256 3.846708 4.272493 22 C 3.601331 2.721678 3.437820 2.690385 2.715448 23 H 2.829101 1.657906 3.996907 2.438683 2.601469 16 17 18 19 20 16 H 0.000000 17 C 2.202261 0.000000 18 H 2.885745 1.080496 0.000000 19 H 2.350412 1.081778 1.756062 0.000000 20 C 3.984765 2.507555 2.649444 3.468472 0.000000 21 H 4.783084 3.265400 3.527667 4.063408 1.102796 22 C 3.703528 3.035780 3.225459 4.074425 1.461301 23 H 3.240863 3.274256 3.723984 4.192557 2.367600 21 22 23 21 H 0.000000 22 C 2.236111 0.000000 23 H 2.993367 1.158938 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.285812 2.281718 -0.005806 2 8 0 -2.111976 -2.257424 -0.024559 3 6 0 -1.676194 -1.145305 -0.018989 4 6 0 -1.701713 1.231121 0.021536 5 8 0 -2.455832 -0.019226 -0.045276 6 6 0 1.962030 -0.529502 1.284001 7 6 0 1.158410 -1.255298 0.229313 8 6 0 1.629307 1.333725 -0.102076 9 6 0 2.165709 0.764017 1.137409 10 1 0 2.299396 -1.064017 2.149922 11 1 0 2.642617 1.395978 1.856638 12 1 0 1.792435 2.382679 -0.258410 13 1 0 1.070809 -2.289454 0.510125 14 6 0 1.893988 0.520906 -1.377992 15 1 0 1.233567 0.862861 -2.157133 16 1 0 2.912403 0.779932 -1.656199 17 6 0 1.739953 -1.021044 -1.174742 18 1 0 1.027283 -1.391627 -1.897406 19 1 0 2.680306 -1.535041 -1.322338 20 6 0 -0.254520 -0.645064 0.297857 21 1 0 -0.360044 -1.030205 1.325812 22 6 0 -0.391779 0.782345 0.016672 23 1 0 0.379045 1.632945 0.176192 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2615641 0.7367170 0.5695163 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 805.4813827445 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.84D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\final project\Dielsalder_react_prod_ENDO_Qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.004077 -0.002977 -0.000527 Ang= 0.58 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.474073075 A.U. after 15 cycles NFock= 15 Conv=0.51D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001042972 0.002009215 -0.002552210 2 8 0.000517448 -0.001386831 0.003943548 3 6 0.003757584 -0.002248597 0.020385624 4 6 -0.007410775 -0.002443353 0.020752588 5 8 -0.000377878 0.000926204 -0.003192691 6 6 0.003161316 0.003540114 -0.000946671 7 6 -0.007233410 0.007341064 0.033077374 8 6 0.009098194 -0.003563108 0.021321723 9 6 -0.000143266 0.001364212 0.000476034 10 1 0.000187743 0.000113588 0.000208764 11 1 0.000476652 0.000193685 0.000196734 12 1 -0.000496829 -0.005715005 -0.001536391 13 1 0.002723017 0.005353502 0.008697690 14 6 0.000941811 -0.000529910 0.000306817 15 1 0.000702408 -0.001811511 -0.000000547 16 1 0.000413313 0.001786547 0.000704301 17 6 0.000872369 -0.006886092 -0.003205956 18 1 0.001182871 0.001919604 0.000678272 19 1 0.001042470 -0.001712075 -0.001516054 20 6 0.007079692 0.026690652 -0.044701672 21 1 -0.011426607 -0.029866260 -0.028544920 22 6 0.009322607 -0.004648137 -0.008133190 23 1 -0.015433700 0.009572492 -0.016419166 ------------------------------------------------------------------- Cartesian Forces: Max 0.044701672 RMS 0.010995152 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010405352 RMS 0.002679517 Search for a saddle point. Step number 30 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01850 0.00046 0.00134 0.00257 0.00663 Eigenvalues --- 0.01036 0.01114 0.01362 0.01498 0.01710 Eigenvalues --- 0.01919 0.02460 0.02592 0.02665 0.02734 Eigenvalues --- 0.03256 0.03519 0.03652 0.03786 0.04001 Eigenvalues --- 0.04178 0.04323 0.04587 0.04777 0.05871 Eigenvalues --- 0.06612 0.06909 0.07835 0.07991 0.08597 Eigenvalues --- 0.11517 0.11977 0.12285 0.12351 0.12670 Eigenvalues --- 0.13224 0.15381 0.16872 0.18697 0.19050 Eigenvalues --- 0.21904 0.22531 0.23874 0.24373 0.24801 Eigenvalues --- 0.25335 0.25628 0.27032 0.28229 0.29634 Eigenvalues --- 0.29817 0.30028 0.30702 0.30779 0.31474 Eigenvalues --- 0.33636 0.34467 0.35595 0.35646 0.45215 Eigenvalues --- 0.56340 0.85457 0.866931000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: A59 R18 A58 A55 D74 1 0.31000 -0.29019 0.25266 -0.19256 0.18999 D80 D81 D75 D106 R17 1 0.18922 0.18915 -0.18289 -0.17228 0.16919 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00145 0.01334 -0.02078 -0.01850 2 R2 -0.00227 0.00109 -0.02007 0.00046 3 R3 -0.00902 -0.00040 0.00411 0.00134 4 R4 0.01235 -0.01072 0.00939 0.00257 5 R5 0.00013 0.02974 0.01046 0.00663 6 R6 -0.00626 -0.07517 0.00594 0.01036 7 R7 -0.00711 0.00644 0.01094 0.01114 8 R8 -0.01399 0.01121 -0.00197 0.01362 9 R9 -0.00209 0.00017 0.00456 0.01498 10 R10 -0.02303 0.00218 -0.00473 0.01710 11 R11 0.00996 -0.01151 0.00215 0.01919 12 R12 -0.11229 0.10995 -0.00386 0.02460 13 R13 -0.18158 -0.03041 0.00469 0.02592 14 R14 -0.00847 -0.00278 -0.00391 0.02665 15 R15 -0.02084 -0.00367 0.00008 0.02734 16 R16 -0.02551 -0.01093 0.00276 0.03256 17 R17 -0.13093 0.16919 -0.00071 0.03519 18 R18 -0.17011 -0.29019 -0.00337 0.03652 19 R19 -0.00234 -0.00077 -0.00402 0.03786 20 R20 -0.20301 -0.12883 -0.00150 0.04001 21 R21 -0.07457 -0.01459 -0.00264 0.04178 22 R22 -0.00418 -0.00082 -0.00083 0.04323 23 R23 -0.00320 -0.00003 -0.00184 0.04587 24 R24 -0.01311 -0.01777 -0.00197 0.04777 25 R25 -0.00383 -0.00199 -0.00064 0.05871 26 R26 -0.00373 0.00189 0.00010 0.06612 27 R27 -0.00809 -0.04604 0.00189 0.06909 28 R28 0.03130 -0.00327 -0.00016 0.07835 29 R29 0.01230 0.13183 0.00040 0.07991 30 A1 0.00364 0.00260 -0.00011 0.08597 31 A2 -0.01075 -0.00108 0.00043 0.11517 32 A3 0.00767 -0.00338 0.00055 0.11977 33 A4 0.00108 -0.00425 0.00080 0.12285 34 A5 -0.00248 0.02591 0.00086 0.12351 35 A6 0.00259 -0.02475 -0.00240 0.12670 36 A7 0.00208 -0.00026 -0.00013 0.13224 37 A8 -0.00638 0.01961 -0.00116 0.15381 38 A9 0.00544 -0.01041 -0.00153 0.16872 39 A10 0.00074 -0.00841 -0.00023 0.18697 40 A11 -0.02472 -0.00439 0.00083 0.19050 41 A12 0.00814 0.00622 0.00101 0.21904 42 A13 0.13009 0.00134 0.00119 0.22531 43 A14 0.09740 0.01385 -0.00133 0.23874 44 A15 0.01856 0.01234 0.00044 0.24373 45 A16 0.05448 0.00715 -0.00067 0.24801 46 A17 -0.17526 -0.02357 -0.00063 0.25335 47 A18 -0.14147 -0.03420 -0.00094 0.25628 48 A19 -0.01709 0.01604 0.00179 0.27032 49 A20 0.03931 0.01001 0.00084 0.28229 50 A21 0.12421 -0.01373 -0.00005 0.29634 51 A22 0.15843 0.07989 -0.00020 0.29817 52 A23 -0.01806 -0.02279 -0.00007 0.30028 53 A24 -0.01080 0.03746 -0.00012 0.30702 54 A25 -0.12549 -0.03154 -0.00119 0.30779 55 A26 -0.14732 -0.13757 -0.00122 0.31474 56 A27 -0.00703 -0.00292 0.00121 0.33636 57 A28 0.00230 0.00087 -0.00061 0.34467 58 A29 0.00446 0.00215 0.00013 0.35595 59 A30 0.01389 0.00422 0.00011 0.35646 60 A31 -0.00138 -0.03355 -0.00094 0.45215 61 A32 -0.02371 0.02811 0.00230 0.56340 62 A33 -0.00390 0.00048 -0.00010 0.85457 63 A34 0.00743 0.00642 -0.00137 0.86693 64 A35 0.00794 -0.00831 0.000001000.00000 65 A36 0.00867 -0.00054 0.000001000.00000 66 A37 -0.01009 -0.00013 0.000001000.00000 67 A38 0.00610 0.00336 0.000001000.00000 68 A39 -0.00414 -0.00011 0.000001000.00000 69 A40 -0.00391 -0.00497 0.000001000.00000 70 A41 0.00274 0.00240 0.000001000.00000 71 A42 0.06675 0.05551 0.000001000.00000 72 A43 -0.03778 -0.00256 0.000001000.00000 73 A44 -0.01461 -0.02202 0.000001000.00000 74 A45 -0.05042 -0.05467 0.000001000.00000 75 A46 0.02724 0.00414 0.000001000.00000 76 A47 -0.05238 -0.02457 0.000001000.00000 77 A48 -0.06610 0.00468 0.000001000.00000 78 A49 0.01685 0.06480 0.000001000.00000 79 A50 0.01444 0.06771 0.000001000.00000 80 A51 0.00614 -0.03702 0.000001000.00000 81 A52 0.00029 0.04026 0.000001000.00000 82 A53 -0.00387 0.10392 0.000001000.00000 83 A54 -0.01970 -0.01161 0.000001000.00000 84 A55 -0.02594 -0.19256 0.000001000.00000 85 A56 -0.00359 0.14418 0.000001000.00000 86 A57 -0.05851 0.12374 0.000001000.00000 87 A58 0.00528 0.25266 0.000001000.00000 88 A59 0.05063 0.31000 0.000001000.00000 89 D1 0.00271 -0.02104 0.000001000.00000 90 D2 0.00121 -0.01165 0.000001000.00000 91 D3 -0.18380 -0.07210 0.000001000.00000 92 D4 -0.07212 0.00983 0.000001000.00000 93 D5 -0.00601 0.00515 0.000001000.00000 94 D6 -0.17979 -0.08173 0.000001000.00000 95 D7 -0.06811 0.00020 0.000001000.00000 96 D8 -0.00200 -0.00448 0.000001000.00000 97 D9 0.01840 -0.00620 0.000001000.00000 98 D10 0.00430 0.02954 0.000001000.00000 99 D11 0.19057 0.14117 0.000001000.00000 100 D12 -0.02513 0.00758 0.000001000.00000 101 D13 0.03338 -0.11615 0.000001000.00000 102 D14 0.20917 0.09209 0.000001000.00000 103 D15 -0.00652 -0.04150 0.000001000.00000 104 D16 0.05199 -0.16523 0.000001000.00000 105 D17 -0.00619 -0.01854 0.000001000.00000 106 D18 -0.01762 -0.03574 0.000001000.00000 107 D19 0.11056 -0.01165 0.000001000.00000 108 D20 0.08189 -0.00732 0.000001000.00000 109 D21 -0.00992 -0.00425 0.000001000.00000 110 D22 -0.02135 -0.02144 0.000001000.00000 111 D23 0.10684 0.00264 0.000001000.00000 112 D24 0.07816 0.00698 0.000001000.00000 113 D25 0.00181 0.00856 0.000001000.00000 114 D26 -0.00531 0.01145 0.000001000.00000 115 D27 0.00548 -0.00609 0.000001000.00000 116 D28 -0.00164 -0.00320 0.000001000.00000 117 D29 -0.00620 0.01657 0.000001000.00000 118 D30 -0.00059 0.01705 0.000001000.00000 119 D31 -0.00105 0.01210 0.000001000.00000 120 D32 0.00603 0.00782 0.000001000.00000 121 D33 0.01164 0.00830 0.000001000.00000 122 D34 0.01118 0.00335 0.000001000.00000 123 D35 0.05143 0.00760 0.000001000.00000 124 D36 0.05703 0.00808 0.000001000.00000 125 D37 0.05658 0.00314 0.000001000.00000 126 D38 0.04139 0.01526 0.000001000.00000 127 D39 0.04699 0.01574 0.000001000.00000 128 D40 0.04654 0.01079 0.000001000.00000 129 D41 0.09948 0.04534 0.000001000.00000 130 D42 -0.00695 -0.01506 0.000001000.00000 131 D43 -0.09414 -0.03945 0.000001000.00000 132 D44 0.15809 0.04423 0.000001000.00000 133 D45 0.05166 -0.01617 0.000001000.00000 134 D46 -0.03553 -0.04056 0.000001000.00000 135 D47 0.10786 0.04940 0.000001000.00000 136 D48 0.00143 -0.01099 0.000001000.00000 137 D49 -0.08576 -0.03538 0.000001000.00000 138 D50 0.06145 -0.01136 0.000001000.00000 139 D51 0.01500 -0.01442 0.000001000.00000 140 D52 0.00263 0.05045 0.000001000.00000 141 D53 0.00941 0.04773 0.000001000.00000 142 D54 -0.00033 0.04408 0.000001000.00000 143 D55 0.00645 0.04137 0.000001000.00000 144 D56 -0.06720 0.00357 0.000001000.00000 145 D57 -0.06042 0.00085 0.000001000.00000 146 D58 -0.03133 -0.06466 0.000001000.00000 147 D59 -0.02455 -0.06738 0.000001000.00000 148 D60 -0.01556 -0.02517 0.000001000.00000 149 D61 -0.01449 -0.03971 0.000001000.00000 150 D62 -0.01896 -0.05629 0.000001000.00000 151 D63 -0.01958 -0.01489 0.000001000.00000 152 D64 -0.01852 -0.02943 0.000001000.00000 153 D65 -0.02299 -0.04601 0.000001000.00000 154 D66 -0.09882 0.00463 0.000001000.00000 155 D67 -0.09776 -0.00991 0.000001000.00000 156 D68 -0.10223 -0.02649 0.000001000.00000 157 D69 -0.14714 -0.02215 0.000001000.00000 158 D70 -0.14608 -0.03669 0.000001000.00000 159 D71 -0.15055 -0.05327 0.000001000.00000 160 D72 -0.15232 -0.15056 0.000001000.00000 161 D73 0.04748 -0.02876 0.000001000.00000 162 D74 0.10166 0.18999 0.000001000.00000 163 D75 -0.21342 -0.18289 0.000001000.00000 164 D76 -0.01361 -0.06109 0.000001000.00000 165 D77 0.04056 0.15765 0.000001000.00000 166 D78 -0.12187 -0.15132 0.000001000.00000 167 D79 0.07794 -0.02953 0.000001000.00000 168 D80 0.13211 0.18922 0.000001000.00000 169 D81 0.01812 0.18915 0.000001000.00000 170 D82 0.09932 0.16707 0.000001000.00000 171 D83 0.02123 0.03108 0.000001000.00000 172 D84 0.01178 0.03058 0.000001000.00000 173 D85 0.01014 0.03047 0.000001000.00000 174 D86 0.01453 0.00059 0.000001000.00000 175 D87 0.00508 0.00009 0.000001000.00000 176 D88 0.00344 -0.00002 0.000001000.00000 177 D89 0.00933 0.00117 0.000001000.00000 178 D90 -0.00012 0.00066 0.000001000.00000 179 D91 -0.00176 0.00055 0.000001000.00000 180 D92 0.06882 0.05686 0.000001000.00000 181 D93 0.05671 0.06794 0.000001000.00000 182 D94 0.00429 0.03743 0.000001000.00000 183 D95 -0.11774 -0.04220 0.000001000.00000 184 D96 0.16091 0.11878 0.000001000.00000 185 D97 0.03888 0.03915 0.000001000.00000 186 D98 -0.14670 -0.10817 0.000001000.00000 187 D99 -0.14510 -0.11456 0.000001000.00000 188 D100 0.08566 0.11502 0.000001000.00000 189 D101 0.08755 0.12338 0.000001000.00000 190 D102 -0.02311 -0.08268 0.000001000.00000 191 D103 -0.05067 -0.12269 0.000001000.00000 192 D104 -0.01363 -0.07966 0.000001000.00000 193 D105 -0.04119 -0.11967 0.000001000.00000 194 D106 -0.14966 -0.17228 0.000001000.00000 195 D107 -0.10896 -0.02351 0.000001000.00000 RFO step: Lambda0=1.349589639D-02 Lambda=-2.79320271D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.433 Iteration 1 RMS(Cart)= 0.02210082 RMS(Int)= 0.00180035 Iteration 2 RMS(Cart)= 0.00099430 RMS(Int)= 0.00090927 Iteration 3 RMS(Cart)= 0.00000289 RMS(Int)= 0.00090927 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00090927 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27213 -0.00182 0.00000 -0.00019 -0.00019 2.27195 R2 2.25721 -0.00109 0.00000 -0.00117 -0.00117 2.25605 R3 2.58870 0.00049 0.00000 0.00161 0.00183 2.59053 R4 2.91030 -0.00145 0.00000 -0.00593 -0.00578 2.90452 R5 2.76219 0.00032 0.00000 0.01572 0.01568 2.77787 R6 2.61667 0.00313 0.00000 -0.00905 -0.00932 2.60735 R7 2.85652 0.00057 0.00000 0.00396 0.00486 2.86138 R8 2.48997 0.00117 0.00000 0.00907 0.00944 2.49941 R9 2.02593 0.00000 0.00000 0.00008 0.00008 2.02600 R10 2.03179 -0.00025 0.00000 -0.00061 -0.00036 2.03143 R11 2.90578 0.00015 0.00000 -0.00441 -0.00486 2.90092 R12 2.91132 -0.00235 0.00000 0.04084 0.04131 2.95263 R13 3.56487 0.00850 0.00000 0.07571 0.07589 3.64076 R14 2.76999 0.00178 0.00000 0.00050 -0.00008 2.76991 R15 2.02770 0.00157 0.00000 0.00144 -0.00022 2.02748 R16 2.90225 0.00069 0.00000 -0.00527 -0.00538 2.89687 R17 3.96523 0.00123 0.00000 0.10306 0.10008 4.06532 R18 2.48563 0.00892 0.00000 -0.04740 -0.04638 2.43925 R19 2.02131 -0.00001 0.00000 0.00004 0.00004 2.02134 R20 3.13299 0.00633 0.00000 0.00253 0.00375 3.13674 R21 3.91789 0.01041 0.00000 0.12138 0.12151 4.03939 R22 2.03543 0.00015 0.00000 0.00067 0.00067 2.03609 R23 2.05421 -0.00002 0.00000 0.00010 0.00010 2.05432 R24 2.95345 0.00102 0.00000 -0.00519 -0.00599 2.94745 R25 2.04184 0.00016 0.00000 0.00012 0.00012 2.04197 R26 2.04426 -0.00019 0.00000 0.00004 0.00004 2.04430 R27 2.08398 -0.00066 0.00000 -0.03917 -0.03977 2.04421 R28 2.76146 0.00179 0.00000 -0.00256 -0.00192 2.75954 R29 2.19008 -0.00401 0.00000 0.02479 0.02815 2.21823 A1 2.16232 -0.00031 0.00000 0.00177 0.00174 2.16406 A2 2.26552 -0.00022 0.00000 0.00069 0.00079 2.26631 A3 1.83622 0.00053 0.00000 -0.00205 -0.00218 1.83404 A4 2.08952 -0.00001 0.00000 -0.00221 -0.00193 2.08758 A5 2.40786 0.00094 0.00000 0.01471 0.01491 2.42277 A6 1.78306 -0.00093 0.00000 -0.01380 -0.01441 1.76865 A7 1.99179 0.00029 0.00000 -0.00286 -0.00306 1.98873 A8 2.06680 -0.00101 0.00000 0.00859 0.00894 2.07574 A9 2.08456 0.00038 0.00000 -0.00353 -0.00371 2.08086 A10 2.13019 0.00057 0.00000 -0.00532 -0.00552 2.12467 A11 1.89960 0.00001 0.00000 0.00712 0.00718 1.90678 A12 1.94216 -0.00048 0.00000 -0.00154 -0.00200 1.94016 A13 1.84040 -0.00015 0.00000 -0.01226 -0.01286 1.82754 A14 1.53587 -0.00093 0.00000 -0.00928 -0.00950 1.52637 A15 1.99965 0.00001 0.00000 0.00628 0.00663 2.00628 A16 1.86988 -0.00093 0.00000 -0.00036 -0.00004 1.86984 A17 1.90407 0.00152 0.00000 -0.00086 -0.00068 1.90339 A18 2.52696 -0.00020 0.00000 -0.02747 -0.02786 2.49911 A19 2.03478 0.00084 0.00000 0.01369 0.01328 2.04806 A20 2.01943 -0.00093 0.00000 0.00081 0.00092 2.02035 A21 1.77469 0.00027 0.00000 -0.00466 -0.00418 1.77051 A22 1.83108 -0.00027 0.00000 0.04008 0.03777 1.86885 A23 1.94995 0.00089 0.00000 0.00225 0.00216 1.95211 A24 1.99496 -0.00164 0.00000 0.00599 0.00520 2.00016 A25 1.64480 0.00016 0.00000 -0.02666 -0.02622 1.61858 A26 2.04875 0.00039 0.00000 -0.08024 -0.07981 1.96894 A27 2.00320 0.00067 0.00000 0.00489 0.00395 2.00715 A28 2.18233 -0.00059 0.00000 -0.00409 -0.00363 2.17869 A29 2.09684 -0.00009 0.00000 -0.00077 -0.00030 2.09654 A30 1.90421 -0.00057 0.00000 -0.00312 -0.00305 1.90116 A31 1.82138 0.00126 0.00000 -0.00538 -0.00568 1.81570 A32 1.97918 -0.00056 0.00000 0.01230 0.01259 1.99178 A33 1.88984 -0.00029 0.00000 -0.00186 -0.00182 1.88802 A34 1.92502 0.00016 0.00000 0.00261 0.00226 1.92728 A35 1.93982 0.00004 0.00000 -0.00549 -0.00530 1.93452 A36 1.88212 0.00064 0.00000 0.00758 0.00735 1.88947 A37 1.88495 0.00007 0.00000 0.00252 0.00232 1.88726 A38 1.96162 -0.00058 0.00000 -0.00586 -0.00555 1.95607 A39 1.89273 -0.00049 0.00000 0.00136 0.00141 1.89414 A40 1.94481 0.00020 0.00000 -0.00553 -0.00548 1.93934 A41 1.89561 0.00016 0.00000 0.00038 0.00036 1.89597 A42 2.35861 -0.00423 0.00000 -0.03357 -0.03504 2.32357 A43 1.56080 0.00211 0.00000 0.03500 0.03735 1.59815 A44 1.76297 -0.00035 0.00000 -0.01145 -0.01283 1.75013 A45 1.56169 0.00634 0.00000 0.03830 0.03879 1.60048 A46 2.05386 0.00055 0.00000 0.00701 0.00628 2.06014 A47 3.32376 0.00176 0.00000 0.02354 0.02452 3.34828 A48 2.11670 -0.00283 0.00000 -0.01004 -0.01061 2.10609 A49 0.95556 -0.00444 0.00000 -0.00971 -0.01032 0.94524 A50 1.34832 -0.00621 0.00000 -0.02918 -0.02945 1.31887 A51 2.54318 0.00176 0.00000 0.00062 0.00007 2.54325 A52 1.98752 -0.00080 0.00000 0.00627 0.00617 1.99369 A53 1.97235 -0.00048 0.00000 0.04741 0.04807 2.02042 A54 1.74883 -0.00081 0.00000 -0.01024 -0.01028 1.73855 A55 0.59934 0.00310 0.00000 -0.06394 -0.06238 0.53696 A56 3.95987 -0.00129 0.00000 0.05368 0.05424 4.01411 A57 2.77637 -0.00235 0.00000 0.02781 0.02513 2.80151 A58 2.02208 -0.00259 0.00000 0.10014 0.09871 2.12079 A59 2.61166 -0.00363 0.00000 0.11815 0.11591 2.72757 D1 3.10139 0.00267 0.00000 0.03273 0.03227 3.13366 D2 0.15084 0.00268 0.00000 0.03069 0.03052 0.18136 D3 0.44912 0.00500 0.00000 0.02573 0.02455 0.47367 D4 -1.09872 -0.00626 0.00000 -0.06487 -0.06477 -1.16348 D5 3.06777 -0.00343 0.00000 -0.05483 -0.05416 3.01361 D6 -2.89911 0.00499 0.00000 0.02807 0.02655 -2.87256 D7 1.83624 -0.00626 0.00000 -0.06253 -0.06277 1.77347 D8 -0.28046 -0.00343 0.00000 -0.05248 -0.05216 -0.33262 D9 3.13078 -0.00054 0.00000 -0.00750 -0.00693 3.12385 D10 0.05501 -0.00059 0.00000 0.00732 0.00764 0.06264 D11 -0.05759 -0.00383 0.00000 0.02762 0.02641 -0.03119 D12 2.96585 -0.00164 0.00000 -0.02700 -0.02751 2.93834 D13 0.18947 0.00071 0.00000 -0.05481 -0.05264 0.13683 D14 2.99860 -0.00385 0.00000 0.00686 0.00559 3.00419 D15 -0.26114 -0.00166 0.00000 -0.04776 -0.04833 -0.30947 D16 -3.03752 0.00069 0.00000 -0.07557 -0.07346 -3.11097 D17 -3.12182 0.00097 0.00000 -0.00222 -0.00183 -3.12365 D18 0.94158 0.00130 0.00000 -0.01456 -0.01440 0.92719 D19 -1.12059 -0.00017 0.00000 -0.00550 -0.00509 -1.12567 D20 -1.67174 0.00250 0.00000 0.02672 0.02688 -1.64486 D21 -0.04029 -0.00003 0.00000 -0.00731 -0.00714 -0.04743 D22 -2.26007 0.00030 0.00000 -0.01965 -0.01970 -2.27978 D23 1.96094 -0.00117 0.00000 -0.01060 -0.01039 1.95055 D24 1.40979 0.00150 0.00000 0.02163 0.02157 1.43136 D25 -0.05444 -0.00082 0.00000 -0.00857 -0.00852 -0.06296 D26 3.04356 -0.00112 0.00000 -0.00791 -0.00813 3.03543 D27 -3.13431 0.00021 0.00000 -0.00342 -0.00316 -3.13747 D28 -0.03631 -0.00009 0.00000 -0.00276 -0.00277 -0.03908 D29 -0.90697 -0.00085 0.00000 0.01684 0.01668 -0.89030 D30 -2.94906 -0.00064 0.00000 0.00991 0.00985 -2.93921 D31 1.24343 -0.00053 0.00000 0.01134 0.01127 1.25470 D32 -3.07107 -0.00048 0.00000 0.00362 0.00341 -3.06767 D33 1.17002 -0.00027 0.00000 -0.00332 -0.00342 1.16660 D34 -0.92067 -0.00016 0.00000 -0.00188 -0.00200 -0.92268 D35 1.11640 -0.00039 0.00000 0.00052 -0.00047 1.11594 D36 -0.92569 -0.00019 0.00000 -0.00641 -0.00729 -0.93298 D37 -3.01638 -0.00007 0.00000 -0.00498 -0.00588 -3.02226 D38 1.17219 -0.00397 0.00000 -0.03966 -0.03856 1.13363 D39 -0.86990 -0.00377 0.00000 -0.04660 -0.04538 -0.91528 D40 -2.96059 -0.00365 0.00000 -0.04516 -0.04397 -3.00456 D41 -2.65653 -0.00601 0.00000 -0.06296 -0.06227 -2.71880 D42 -1.10906 0.00350 0.00000 0.02626 0.02640 -1.08266 D43 1.07172 0.00395 0.00000 0.03385 0.03388 1.10560 D44 -0.63483 -0.00649 0.00000 -0.06084 -0.06021 -0.69504 D45 0.91264 0.00302 0.00000 0.02838 0.02847 0.94111 D46 3.09342 0.00347 0.00000 0.03598 0.03594 3.12937 D47 1.53909 -0.00614 0.00000 -0.05391 -0.05254 1.48655 D48 3.08656 0.00337 0.00000 0.03531 0.03614 3.12270 D49 -1.01584 0.00382 0.00000 0.04291 0.04361 -0.97222 D50 2.09949 0.00286 0.00000 0.01601 0.01636 2.11585 D51 -0.09025 0.00561 0.00000 0.06151 0.06045 -0.02980 D52 -3.12541 -0.00175 0.00000 0.00819 0.00809 -3.11731 D53 0.05746 -0.00145 0.00000 0.00767 0.00782 0.06528 D54 -0.77887 -0.00042 0.00000 0.02873 0.02855 -0.75032 D55 2.40399 -0.00012 0.00000 0.02820 0.02827 2.43227 D56 0.97630 -0.00038 0.00000 -0.00415 -0.00346 0.97284 D57 -2.12402 -0.00008 0.00000 -0.00467 -0.00373 -2.12775 D58 1.50808 -0.00084 0.00000 -0.04426 -0.04589 1.46218 D59 -1.59225 -0.00054 0.00000 -0.04478 -0.04617 -1.63841 D60 2.85834 0.00042 0.00000 -0.01296 -0.01281 2.84553 D61 -1.40813 0.00047 0.00000 -0.01922 -0.01910 -1.42723 D62 0.70538 0.00104 0.00000 -0.02261 -0.02234 0.68304 D63 -1.04093 0.00172 0.00000 0.01174 0.01153 -1.02939 D64 0.97579 0.00177 0.00000 0.00547 0.00525 0.98104 D65 3.08930 0.00234 0.00000 0.00208 0.00200 3.09130 D66 1.02345 0.00023 0.00000 0.00597 0.00520 1.02865 D67 3.04016 0.00028 0.00000 -0.00029 -0.00108 3.03908 D68 -1.12951 0.00085 0.00000 -0.00368 -0.00433 -1.13384 D69 0.67978 0.00134 0.00000 0.00326 0.00458 0.68436 D70 2.69650 0.00139 0.00000 -0.00300 -0.00171 2.69479 D71 -1.47318 0.00196 0.00000 -0.00639 -0.00495 -1.47813 D72 2.14984 0.00499 0.00000 -0.01828 -0.01829 2.13155 D73 -0.88202 0.00299 0.00000 0.03190 0.03100 -0.85102 D74 1.73935 -0.00096 0.00000 0.09197 0.09334 1.83269 D75 -0.05796 0.00472 0.00000 -0.03556 -0.03499 -0.09296 D76 -3.08982 0.00271 0.00000 0.01462 0.01429 -3.07552 D77 -0.46845 -0.00123 0.00000 0.07469 0.07663 -0.39182 D78 -2.08517 0.00412 0.00000 -0.02556 -0.02492 -2.11008 D79 1.16617 0.00211 0.00000 0.02462 0.02437 1.19054 D80 -2.49565 -0.00183 0.00000 0.08469 0.08671 -2.40894 D81 -1.52741 -0.00084 0.00000 0.09241 0.09551 -1.43190 D82 0.74241 -0.00205 0.00000 0.06676 0.06829 0.81070 D83 0.14250 -0.00078 0.00000 0.00317 0.00362 0.14612 D84 2.17953 -0.00062 0.00000 0.01092 0.01109 2.19062 D85 -2.01811 -0.00062 0.00000 0.00891 0.00912 -2.00900 D86 -1.99900 0.00025 0.00000 -0.00354 -0.00326 -2.00226 D87 0.03803 0.00042 0.00000 0.00421 0.00421 0.04224 D88 2.12357 0.00042 0.00000 0.00220 0.00224 2.12581 D89 2.18796 0.00048 0.00000 0.00064 0.00098 2.18894 D90 -2.05819 0.00064 0.00000 0.00839 0.00845 -2.04975 D91 0.02735 0.00065 0.00000 0.00639 0.00648 0.03382 D92 2.35883 -0.00443 0.00000 -0.03528 -0.03339 2.32544 D93 1.94517 -0.00498 0.00000 -0.03413 -0.03242 1.91275 D94 0.34531 0.00319 0.00000 0.06584 0.06642 0.41174 D95 -2.86380 0.00462 0.00000 0.03492 0.03597 -2.82783 D96 3.07777 -0.00512 0.00000 -0.01097 -0.01145 3.06631 D97 -0.13135 -0.00369 0.00000 -0.04190 -0.04190 -0.17325 D98 -2.64628 0.00601 0.00000 0.02045 0.02175 -2.62453 D99 -2.54314 0.00472 0.00000 -0.00726 -0.00756 -2.55070 D100 2.75336 -0.00410 0.00000 0.00477 0.00435 2.75771 D101 2.56650 -0.00468 0.00000 -0.00097 -0.00098 2.56553 D102 -0.36864 -0.00092 0.00000 -0.06369 -0.06427 -0.43291 D103 -0.57113 -0.00192 0.00000 -0.10212 -0.10309 -0.67422 D104 -0.37448 -0.00187 0.00000 -0.07543 -0.07501 -0.44949 D105 -0.57697 -0.00287 0.00000 -0.11386 -0.11383 -0.69081 D106 -2.89487 0.00274 0.00000 -0.05896 -0.06152 -2.95639 D107 -2.33996 0.00009 0.00000 -0.02718 -0.02464 -2.36460 Item Value Threshold Converged? Maximum Force 0.010405 0.000450 NO RMS Force 0.002680 0.000300 NO Maximum Displacement 0.139796 0.001800 NO RMS Displacement 0.022247 0.001200 NO Predicted change in Energy=-6.637183D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.103518 1.064313 -0.946536 2 8 0 0.408611 5.516483 -0.167625 3 6 0 0.755148 4.386274 -0.334398 4 6 0 0.558261 2.049186 -0.752870 5 8 0 -0.107333 3.346878 -0.568943 6 6 0 4.481776 3.662269 -1.321300 7 6 0 3.597313 4.308657 -0.276006 8 6 0 3.880482 1.647786 -0.264481 9 6 0 4.589808 2.344215 -1.341668 10 1 0 4.954256 4.278296 -2.060694 11 1 0 5.110562 1.785427 -2.090479 12 1 0 3.961734 0.578475 -0.231691 13 1 0 3.609031 5.374936 -0.412055 14 6 0 4.007524 2.272575 1.129599 15 1 0 3.232166 1.874444 1.763017 16 1 0 4.964385 1.908655 1.495333 17 6 0 3.967947 3.831787 1.135293 18 1 0 3.190694 4.153030 1.813744 19 1 0 4.910538 4.244342 1.469371 20 6 0 2.154285 3.816800 -0.618122 21 1 0 2.185645 4.296756 -1.587062 22 6 0 1.876836 2.386093 -0.525783 23 1 0 2.653716 1.513965 -0.643018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.548714 0.000000 3 C 3.485319 1.193848 0.000000 4 C 1.202262 3.519525 2.382407 0.000000 5 O 2.313590 2.265930 1.370850 1.469983 0.000000 6 C 5.283441 4.621661 3.922489 4.280084 4.661056 7 C 4.967044 3.411511 2.843824 3.816863 3.838650 8 C 4.083858 5.199047 4.155950 3.381834 4.345375 9 C 4.880736 5.378110 4.459733 4.084984 4.864727 10 H 6.095253 5.077371 4.541394 5.099422 5.358409 11 H 5.386580 6.302895 5.368226 4.752074 5.655054 12 H 4.156118 6.083807 4.979164 3.744095 4.933063 13 H 5.714032 3.212859 3.021279 4.525921 4.236625 14 C 4.761397 5.015766 4.145957 3.935861 4.579435 15 H 4.373189 4.996427 4.104151 3.675593 4.331091 16 H 5.688522 6.044578 5.215763 4.948544 5.661453 17 C 5.345068 4.147851 3.576244 4.285881 4.443812 18 H 5.292557 3.677609 3.255887 4.235961 4.147778 19 H 6.410144 4.956353 4.532217 5.357180 5.489918 20 C 3.575153 2.477751 1.537005 2.385353 2.310446 21 H 4.012385 2.580772 1.903550 2.897556 2.682646 22 C 2.417838 3.476105 2.301204 1.379752 2.204972 23 H 2.810098 4.613745 3.456872 2.165516 3.314883 6 7 8 9 10 6 C 0.000000 7 C 1.514177 0.000000 8 C 2.352990 2.675921 0.000000 9 C 1.322631 2.445346 1.465772 0.000000 10 H 1.072115 2.242170 3.361392 2.095350 0.000000 11 H 2.123568 3.456722 2.205971 1.069648 2.497942 12 H 3.311718 3.748203 1.072895 2.178156 4.244882 13 H 2.126415 1.074987 3.739935 3.318339 2.393796 14 C 2.857108 2.507914 1.532957 2.539950 3.885509 15 H 3.777678 3.196301 2.140662 3.420957 4.833721 16 H 3.352834 3.281241 2.083229 2.894581 4.273246 17 C 2.515473 1.535103 2.595549 2.955490 3.374390 18 H 3.425819 2.134623 3.327322 3.896916 4.258768 19 H 2.882792 2.185186 3.287759 3.408122 3.530499 20 C 2.436299 1.562465 2.794538 2.936630 3.183367 21 H 2.396961 1.926607 3.411560 3.106869 2.808892 22 C 3.007854 2.592042 2.151272 2.833308 3.925162 23 H 2.901220 2.972436 1.290796 2.219432 3.865723 11 12 13 14 15 11 H 0.000000 12 H 2.496323 0.000000 13 H 4.237485 4.812792 0.000000 14 C 3.438445 2.173748 3.487139 0.000000 15 H 4.287858 2.488105 4.138406 1.077454 0.000000 16 H 3.590905 2.399437 4.182131 1.087098 1.753114 17 C 3.987325 3.528841 2.214591 1.559725 2.183254 18 H 4.953220 4.189958 2.573371 2.161337 2.279527 19 H 4.331144 4.151195 2.551848 2.195164 2.918831 20 C 3.877355 3.728666 2.141620 2.978868 3.256439 21 H 3.887845 4.337873 2.137554 3.846661 4.264485 22 C 3.642259 2.775026 3.456387 2.700556 2.708746 23 H 2.864424 1.659893 3.984102 2.355940 2.500710 16 17 18 19 20 16 H 0.000000 17 C 2.195667 0.000000 18 H 2.878295 1.080562 0.000000 19 H 2.336452 1.081799 1.756358 0.000000 20 C 4.000546 2.522708 2.664801 3.483870 0.000000 21 H 4.788067 3.286946 3.549121 4.095067 1.081752 22 C 3.720996 3.036766 3.212736 4.078857 1.460283 23 H 3.172935 3.203418 3.645365 4.124366 2.356501 21 22 23 21 H 0.000000 22 C 2.207332 0.000000 23 H 2.975607 1.173837 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.319873 2.272972 -0.004673 2 8 0 -2.078557 -2.269175 -0.043089 3 6 0 -1.664108 -1.150098 -0.008851 4 6 0 -1.720451 1.231342 0.029024 5 8 0 -2.462527 -0.036033 -0.033697 6 6 0 1.984273 -0.508451 1.280927 7 6 0 1.165962 -1.256316 0.249521 8 6 0 1.655745 1.347157 -0.128097 9 6 0 2.192203 0.787249 1.115770 10 1 0 2.327439 -1.027903 2.153760 11 1 0 2.674007 1.424242 1.827282 12 1 0 1.823244 2.390949 -0.311247 13 1 0 1.080100 -2.286519 0.544321 14 6 0 1.878397 0.503848 -1.388737 15 1 0 1.206857 0.843734 -2.159722 16 1 0 2.893687 0.746461 -1.692228 17 6 0 1.717970 -1.031406 -1.165132 18 1 0 0.993066 -1.407523 -1.872708 19 1 0 2.655162 -1.548232 -1.322773 20 6 0 -0.262041 -0.629511 0.345528 21 1 0 -0.369559 -0.951736 1.372561 22 6 0 -0.415741 0.782988 0.008408 23 1 0 0.410392 1.613616 0.082258 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2593222 0.7328743 0.5668674 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 804.1031356423 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 4.01D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\final project\Dielsalder_react_prod_ENDO_Qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.004202 -0.002392 -0.002224 Ang= 0.61 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.479460103 A.U. after 15 cycles NFock= 15 Conv=0.65D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001314765 0.002519944 -0.002304702 2 8 0.000280493 -0.001177841 0.004058483 3 6 0.003605255 -0.001639087 0.014822916 4 6 -0.008122974 -0.003906021 0.017691517 5 8 -0.000631854 0.000816836 -0.002832613 6 6 0.002722694 0.000369964 -0.001095770 7 6 -0.017277589 -0.000553619 0.023694138 8 6 0.010115337 0.000257603 0.016449023 9 6 -0.001327215 0.004921646 0.001283063 10 1 0.000338487 0.000004119 0.000032169 11 1 0.000573107 0.000391283 0.000198557 12 1 0.000356730 -0.005850434 -0.002571681 13 1 0.002243889 0.004941613 0.008029203 14 6 0.001854490 -0.002683006 0.001471935 15 1 0.000662333 -0.001372924 0.000161615 16 1 0.000275398 0.001560128 0.001043844 17 6 0.000408446 -0.005319904 -0.002901174 18 1 0.001218294 0.001761569 0.000733262 19 1 0.000851093 -0.001267406 -0.001275152 20 6 0.016043643 0.024890778 -0.024523049 21 1 -0.008331174 -0.021914321 -0.034526360 22 6 0.011156192 -0.004472807 -0.004930174 23 1 -0.018329842 0.007721887 -0.012709051 ------------------------------------------------------------------- Cartesian Forces: Max 0.034526360 RMS 0.009391500 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008647318 RMS 0.002614525 Search for a saddle point. Step number 31 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01449 -0.00451 0.00138 0.00257 0.00893 Eigenvalues --- 0.00989 0.01160 0.01349 0.01609 0.01684 Eigenvalues --- 0.01938 0.02560 0.02622 0.02717 0.03111 Eigenvalues --- 0.03238 0.03495 0.03737 0.03903 0.04019 Eigenvalues --- 0.04248 0.04304 0.04596 0.04774 0.05789 Eigenvalues --- 0.06556 0.06870 0.07839 0.07981 0.08582 Eigenvalues --- 0.11379 0.11972 0.12296 0.12343 0.12596 Eigenvalues --- 0.13245 0.15144 0.16736 0.18496 0.18846 Eigenvalues --- 0.21867 0.22376 0.23803 0.24202 0.24731 Eigenvalues --- 0.25304 0.25509 0.26942 0.28139 0.29629 Eigenvalues --- 0.29687 0.30023 0.30701 0.30754 0.31432 Eigenvalues --- 0.33553 0.34452 0.35595 0.35646 0.44951 Eigenvalues --- 0.56132 0.85453 0.866851000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: A59 R18 D106 D80 A58 1 0.26769 -0.24954 -0.21041 0.20766 0.20713 D75 D81 D74 D82 D72 1 -0.19756 0.19678 0.19677 0.18956 -0.17103 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00142 0.00799 -0.01653 -0.01449 2 R2 -0.00227 0.00291 -0.02674 -0.00451 3 R3 -0.00700 -0.00503 0.00222 0.00138 4 R4 0.01146 -0.01144 -0.00064 0.00257 5 R5 0.00387 0.03681 0.00754 0.00893 6 R6 -0.00598 -0.05898 0.00550 0.00989 7 R7 -0.00594 0.00725 0.00856 0.01160 8 R8 -0.01140 -0.00398 -0.00179 0.01349 9 R9 -0.00204 0.00026 0.00294 0.01609 10 R10 -0.02381 0.00478 0.00014 0.01684 11 R11 0.01073 -0.00248 -0.00015 0.01938 12 R12 -0.11246 -0.04181 0.00350 0.02560 13 R13 -0.18194 -0.04788 0.00174 0.02622 14 R14 -0.00748 -0.00042 0.00029 0.02717 15 R15 -0.02161 -0.00151 -0.00001 0.03111 16 R16 -0.02753 -0.01087 0.00152 0.03238 17 R17 -0.13106 0.13426 -0.00179 0.03495 18 R18 -0.16926 -0.24954 -0.00136 0.03737 19 R19 -0.00228 -0.00087 0.00400 0.03903 20 R20 -0.20406 -0.11088 0.00003 0.04019 21 R21 -0.07033 -0.05162 0.00303 0.04248 22 R22 -0.00403 -0.00056 -0.00246 0.04304 23 R23 -0.00311 0.00030 -0.00392 0.04596 24 R24 -0.01400 -0.01464 -0.00007 0.04774 25 R25 -0.00372 -0.00110 -0.00096 0.05789 26 R26 -0.00363 0.00097 -0.00040 0.06556 27 R27 -0.00517 0.06539 0.00044 0.06870 28 R28 0.02371 0.01337 -0.00049 0.07839 29 R29 0.01817 0.13979 0.00065 0.07981 30 A1 0.00514 0.00395 -0.00116 0.08582 31 A2 -0.00937 -0.00114 0.00019 0.11379 32 A3 0.00528 -0.00231 -0.00006 0.11972 33 A4 0.00168 -0.00656 0.00193 0.12296 34 A5 -0.00161 0.03179 -0.00221 0.12343 35 A6 0.00154 -0.02748 0.00114 0.12596 36 A7 0.00110 0.00740 -0.00285 0.13245 37 A8 -0.00707 -0.00103 -0.00227 0.15144 38 A9 0.00580 -0.00055 0.00050 0.16736 39 A10 0.00103 0.00269 0.00311 0.18496 40 A11 -0.02322 -0.02261 -0.00069 0.18846 41 A12 0.00729 0.00066 0.00354 0.21867 42 A13 0.12764 0.03069 0.00325 0.22376 43 A14 0.09546 0.00653 0.00005 0.23803 44 A15 0.01798 -0.01663 -0.00080 0.24202 45 A16 0.05675 0.01327 0.00052 0.24731 46 A17 -0.17521 -0.00007 -0.00218 0.25304 47 A18 -0.14191 0.03100 -0.00179 0.25509 48 A19 -0.01790 0.00983 0.00153 0.26942 49 A20 0.04080 0.01600 -0.00104 0.28139 50 A21 0.12240 -0.00650 -0.00049 0.29629 51 A22 0.16091 0.07786 0.00146 0.29687 52 A23 -0.01861 -0.03195 0.00034 0.30023 53 A24 -0.01210 0.03128 0.00023 0.30701 54 A25 -0.12365 -0.01835 -0.00054 0.30754 55 A26 -0.14919 -0.12241 -0.00018 0.31432 56 A27 -0.00769 -0.00599 0.00212 0.33553 57 A28 0.00257 0.00388 -0.00061 0.34452 58 A29 0.00484 0.00252 0.00031 0.35595 59 A30 0.01497 0.00936 0.00029 0.35646 60 A31 -0.00180 -0.02267 -0.00382 0.44951 61 A32 -0.02475 0.00555 0.00108 0.56132 62 A33 -0.00419 -0.00018 0.00057 0.85453 63 A34 0.00738 0.00546 -0.00122 0.86685 64 A35 0.00868 0.00095 0.000001000.00000 65 A36 0.01010 -0.00778 0.000001000.00000 66 A37 -0.01088 -0.00109 0.000001000.00000 67 A38 0.00611 0.00463 0.000001000.00000 68 A39 -0.00487 -0.00339 0.000001000.00000 69 A40 -0.00398 0.00488 0.000001000.00000 70 A41 0.00290 0.00236 0.000001000.00000 71 A42 0.07040 0.05785 0.000001000.00000 72 A43 -0.03780 -0.04285 0.000001000.00000 73 A44 -0.01107 -0.01625 0.000001000.00000 74 A45 -0.05180 -0.03111 0.000001000.00000 75 A46 0.03265 0.01982 0.000001000.00000 76 A47 -0.04888 -0.05910 0.000001000.00000 77 A48 -0.06789 -0.03148 0.000001000.00000 78 A49 0.01858 -0.00012 0.000001000.00000 79 A50 0.01382 0.00698 0.000001000.00000 80 A51 0.00087 -0.01353 0.000001000.00000 81 A52 0.00051 0.03361 0.000001000.00000 82 A53 -0.00104 0.10551 0.000001000.00000 83 A54 -0.02049 -0.03379 0.000001000.00000 84 A55 -0.02313 -0.15616 0.000001000.00000 85 A56 -0.00053 0.13912 0.000001000.00000 86 A57 -0.06371 0.08482 0.000001000.00000 87 A58 0.00278 0.20713 0.000001000.00000 88 A59 0.05270 0.26769 0.000001000.00000 89 D1 0.00579 -0.01844 0.000001000.00000 90 D2 0.00177 -0.02067 0.000001000.00000 91 D3 -0.17778 -0.10242 0.000001000.00000 92 D4 -0.07740 -0.02457 0.000001000.00000 93 D5 -0.00951 0.00691 0.000001000.00000 94 D6 -0.17109 -0.09925 0.000001000.00000 95 D7 -0.07071 -0.02141 0.000001000.00000 96 D8 -0.00282 0.01007 0.000001000.00000 97 D9 0.01894 0.01007 0.000001000.00000 98 D10 0.00370 0.02988 0.000001000.00000 99 D11 0.18725 0.15369 0.000001000.00000 100 D12 -0.02711 0.00016 0.000001000.00000 101 D13 0.03661 -0.08466 0.000001000.00000 102 D14 0.20772 0.12321 0.000001000.00000 103 D15 -0.00664 -0.03032 0.000001000.00000 104 D16 0.05707 -0.11514 0.000001000.00000 105 D17 -0.00728 -0.03562 0.000001000.00000 106 D18 -0.01846 0.00283 0.000001000.00000 107 D19 0.11182 -0.01504 0.000001000.00000 108 D20 0.08508 -0.03872 0.000001000.00000 109 D21 -0.01139 -0.01660 0.000001000.00000 110 D22 -0.02258 0.02186 0.000001000.00000 111 D23 0.10771 0.00398 0.000001000.00000 112 D24 0.08096 -0.01969 0.000001000.00000 113 D25 0.00185 -0.00171 0.000001000.00000 114 D26 -0.00561 0.00933 0.000001000.00000 115 D27 0.00589 -0.02110 0.000001000.00000 116 D28 -0.00156 -0.01006 0.000001000.00000 117 D29 -0.00697 -0.02228 0.000001000.00000 118 D30 -0.00076 -0.01348 0.000001000.00000 119 D31 -0.00095 -0.01850 0.000001000.00000 120 D32 0.00422 0.02110 0.000001000.00000 121 D33 0.01043 0.02990 0.000001000.00000 122 D34 0.01024 0.02488 0.000001000.00000 123 D35 0.04863 0.01520 0.000001000.00000 124 D36 0.05484 0.02400 0.000001000.00000 125 D37 0.05464 0.01897 0.000001000.00000 126 D38 0.04164 0.02533 0.000001000.00000 127 D39 0.04785 0.03413 0.000001000.00000 128 D40 0.04765 0.02910 0.000001000.00000 129 D41 0.09035 0.09102 0.000001000.00000 130 D42 -0.00388 0.00818 0.000001000.00000 131 D43 -0.09321 -0.02751 0.000001000.00000 132 D44 0.14913 0.08565 0.000001000.00000 133 D45 0.05490 0.00280 0.000001000.00000 134 D46 -0.03442 -0.03288 0.000001000.00000 135 D47 0.09903 0.07368 0.000001000.00000 136 D48 0.00480 -0.00917 0.000001000.00000 137 D49 -0.08452 -0.04485 0.000001000.00000 138 D50 0.05887 0.02093 0.000001000.00000 139 D51 0.01142 -0.01570 0.000001000.00000 140 D52 0.00255 0.03931 0.000001000.00000 141 D53 0.00967 0.02879 0.000001000.00000 142 D54 0.00015 0.01802 0.000001000.00000 143 D55 0.00727 0.00750 0.000001000.00000 144 D56 -0.06647 -0.00190 0.000001000.00000 145 D57 -0.05935 -0.01243 0.000001000.00000 146 D58 -0.03503 -0.06891 0.000001000.00000 147 D59 -0.02791 -0.07943 0.000001000.00000 148 D60 -0.01659 -0.01693 0.000001000.00000 149 D61 -0.01572 -0.02430 0.000001000.00000 150 D62 -0.02010 -0.03525 0.000001000.00000 151 D63 -0.02041 -0.02041 0.000001000.00000 152 D64 -0.01955 -0.02778 0.000001000.00000 153 D65 -0.02392 -0.03873 0.000001000.00000 154 D66 -0.09804 -0.00301 0.000001000.00000 155 D67 -0.09718 -0.01038 0.000001000.00000 156 D68 -0.10155 -0.02132 0.000001000.00000 157 D69 -0.14477 -0.03253 0.000001000.00000 158 D70 -0.14390 -0.03990 0.000001000.00000 159 D71 -0.14828 -0.05084 0.000001000.00000 160 D72 -0.15285 -0.17103 0.000001000.00000 161 D73 0.04438 -0.03268 0.000001000.00000 162 D74 0.10865 0.19677 0.000001000.00000 163 D75 -0.21262 -0.19756 0.000001000.00000 164 D76 -0.01539 -0.05921 0.000001000.00000 165 D77 0.04888 0.17024 0.000001000.00000 166 D78 -0.12265 -0.16014 0.000001000.00000 167 D79 0.07458 -0.02179 0.000001000.00000 168 D80 0.13885 0.20766 0.000001000.00000 169 D81 0.03195 0.19678 0.000001000.00000 170 D82 0.10256 0.18956 0.000001000.00000 171 D83 0.02279 0.03823 0.000001000.00000 172 D84 0.01275 0.03086 0.000001000.00000 173 D85 0.01084 0.03455 0.000001000.00000 174 D86 0.01552 0.01754 0.000001000.00000 175 D87 0.00547 0.01017 0.000001000.00000 176 D88 0.00357 0.01387 0.000001000.00000 177 D89 0.01031 0.01359 0.000001000.00000 178 D90 0.00027 0.00622 0.000001000.00000 179 D91 -0.00164 0.00991 0.000001000.00000 180 D92 0.06468 0.05312 0.000001000.00000 181 D93 0.05389 0.04817 0.000001000.00000 182 D94 0.00520 0.02267 0.000001000.00000 183 D95 -0.11557 -0.06555 0.000001000.00000 184 D96 0.16071 0.13010 0.000001000.00000 185 D97 0.03994 0.04188 0.000001000.00000 186 D98 -0.14989 -0.14068 0.000001000.00000 187 D99 -0.15059 -0.15786 0.000001000.00000 188 D100 0.08459 0.09762 0.000001000.00000 189 D101 0.08540 0.09773 0.000001000.00000 190 D102 -0.02546 -0.10823 0.000001000.00000 191 D103 -0.05517 -0.16124 0.000001000.00000 192 D104 -0.01748 -0.10961 0.000001000.00000 193 D105 -0.04718 -0.16263 0.000001000.00000 194 D106 -0.15936 -0.21041 0.000001000.00000 195 D107 -0.11797 -0.06424 0.000001000.00000 RFO step: Lambda0=1.079897946D-02 Lambda=-3.18212895D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.441 Iteration 1 RMS(Cart)= 0.03099769 RMS(Int)= 0.00183022 Iteration 2 RMS(Cart)= 0.00124286 RMS(Int)= 0.00091700 Iteration 3 RMS(Cart)= 0.00000577 RMS(Int)= 0.00091697 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00091697 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27195 -0.00242 0.00000 -0.00579 -0.00579 2.26616 R2 2.25605 -0.00063 0.00000 0.00095 0.00095 2.25700 R3 2.59053 0.00113 0.00000 -0.00329 -0.00299 2.58754 R4 2.90452 -0.00058 0.00000 -0.00628 -0.00596 2.89856 R5 2.77787 0.00048 0.00000 0.02122 0.02133 2.79919 R6 2.60735 0.00371 0.00000 0.00727 0.00710 2.61446 R7 2.86138 -0.00005 0.00000 0.00450 0.00496 2.86634 R8 2.49941 -0.00250 0.00000 -0.01004 -0.01049 2.48892 R9 2.02600 0.00013 0.00000 0.00029 0.00029 2.02629 R10 2.03143 0.00089 0.00000 0.00336 0.00279 2.03422 R11 2.90092 0.00079 0.00000 0.00573 0.00569 2.90662 R12 2.95263 -0.00816 0.00000 -0.11548 -0.11786 2.83478 R13 3.64076 0.00701 0.00000 0.05738 0.05812 3.69888 R14 2.76991 0.00130 0.00000 -0.00002 -0.00088 2.76903 R15 2.02748 0.00182 0.00000 0.00586 0.00739 2.03487 R16 2.89687 0.00068 0.00000 -0.00415 -0.00397 2.89290 R17 4.06532 -0.00038 0.00000 0.07658 0.07462 4.13993 R18 2.43925 0.00865 0.00000 -0.00534 -0.00691 2.43234 R19 2.02134 -0.00006 0.00000 -0.00007 -0.00007 2.02127 R20 3.13674 0.00625 0.00000 0.02047 0.02106 3.15780 R21 4.03939 0.00728 0.00000 0.08431 0.08554 4.12494 R22 2.03609 0.00013 0.00000 0.00089 0.00089 2.03699 R23 2.05432 0.00007 0.00000 0.00053 0.00053 2.05485 R24 2.94745 0.00085 0.00000 0.00058 0.00068 2.94813 R25 2.04197 0.00011 0.00000 0.00098 0.00098 2.04295 R26 2.04430 -0.00014 0.00000 -0.00073 -0.00073 2.04357 R27 2.04421 0.00730 0.00000 0.07597 0.07817 2.12238 R28 2.75954 0.00332 0.00000 0.01544 0.01548 2.77502 R29 2.21823 -0.00503 0.00000 0.01843 0.01942 2.23765 A1 2.16406 -0.00072 0.00000 0.00182 0.00177 2.16583 A2 2.26631 0.00000 0.00000 0.00005 -0.00005 2.26626 A3 1.83404 0.00074 0.00000 0.00077 0.00094 1.83498 A4 2.08758 0.00014 0.00000 -0.00401 -0.00368 2.08390 A5 2.42277 0.00128 0.00000 0.02117 0.02140 2.44416 A6 1.76865 -0.00142 0.00000 -0.01740 -0.01788 1.75076 A7 1.98873 0.00073 0.00000 0.00332 0.00305 1.99178 A8 2.07574 -0.00090 0.00000 -0.00886 -0.00876 2.06698 A9 2.08086 0.00050 0.00000 0.00513 0.00508 2.08594 A10 2.12467 0.00036 0.00000 0.00358 0.00349 2.12816 A11 1.90678 -0.00031 0.00000 -0.01136 -0.01154 1.89524 A12 1.94016 -0.00087 0.00000 -0.00828 -0.00810 1.93206 A13 1.82754 0.00074 0.00000 0.01548 0.01541 1.84295 A14 1.52637 -0.00129 0.00000 -0.01742 -0.01687 1.50950 A15 2.00628 -0.00025 0.00000 -0.02124 -0.02172 1.98456 A16 1.86984 -0.00018 0.00000 0.00667 0.00596 1.87579 A17 1.90339 0.00101 0.00000 0.02318 0.02357 1.92696 A18 2.49911 0.00206 0.00000 0.03703 0.03565 2.53475 A19 2.04806 0.00121 0.00000 0.00989 0.00944 2.05750 A20 2.02035 -0.00032 0.00000 0.00714 0.00794 2.02829 A21 1.77051 -0.00014 0.00000 0.00184 0.00243 1.77294 A22 1.86885 -0.00065 0.00000 0.04106 0.03941 1.90827 A23 1.95211 -0.00001 0.00000 -0.00702 -0.00687 1.94524 A24 2.00016 -0.00133 0.00000 0.00313 0.00212 2.00228 A25 1.61858 0.00016 0.00000 -0.02075 -0.02114 1.59744 A26 1.96894 0.00057 0.00000 -0.06828 -0.06875 1.90019 A27 2.00715 0.00140 0.00000 0.00348 0.00257 2.00973 A28 2.17869 -0.00116 0.00000 -0.00238 -0.00198 2.17672 A29 2.09654 -0.00023 0.00000 -0.00078 -0.00034 2.09620 A30 1.90116 0.00021 0.00000 0.00294 0.00320 1.90436 A31 1.81570 0.00171 0.00000 0.00566 0.00551 1.82120 A32 1.99178 -0.00206 0.00000 -0.01005 -0.01020 1.98157 A33 1.88802 -0.00059 0.00000 -0.00258 -0.00262 1.88540 A34 1.92728 0.00052 0.00000 0.00186 0.00125 1.92853 A35 1.93452 0.00030 0.00000 0.00257 0.00330 1.93782 A36 1.88947 0.00133 0.00000 0.00158 0.00075 1.89023 A37 1.88726 -0.00017 0.00000 0.00180 0.00182 1.88909 A38 1.95607 -0.00072 0.00000 -0.00526 -0.00483 1.95125 A39 1.89414 -0.00015 0.00000 0.00082 0.00069 1.89483 A40 1.93934 -0.00046 0.00000 0.00196 0.00257 1.94190 A41 1.89597 0.00018 0.00000 -0.00073 -0.00087 1.89510 A42 2.32357 -0.00361 0.00000 -0.04299 -0.04351 2.28006 A43 1.59815 0.00210 0.00000 0.00786 0.01066 1.60881 A44 1.75013 -0.00117 0.00000 -0.01117 -0.01228 1.73785 A45 1.60048 0.00572 0.00000 0.06546 0.06530 1.66578 A46 2.06014 0.00093 0.00000 0.01833 0.01746 2.07760 A47 3.34828 0.00094 0.00000 -0.00330 -0.00162 3.34666 A48 2.10609 -0.00321 0.00000 -0.03938 -0.03925 2.06684 A49 0.94524 -0.00673 0.00000 -0.07865 -0.07740 0.86784 A50 1.31887 -0.00759 0.00000 -0.09235 -0.09069 1.22818 A51 2.54325 0.00189 0.00000 0.02437 0.02314 2.56639 A52 1.99369 -0.00019 0.00000 0.00051 0.00101 1.99470 A53 2.02042 -0.00091 0.00000 0.04535 0.04715 2.06757 A54 1.73855 -0.00154 0.00000 -0.03152 -0.03206 1.70649 A55 0.53696 0.00336 0.00000 -0.03358 -0.03365 0.50331 A56 4.01411 -0.00110 0.00000 0.04586 0.04816 4.06227 A57 2.80151 -0.00246 0.00000 -0.00385 -0.00512 2.79639 A58 2.12079 -0.00327 0.00000 0.05770 0.05774 2.17853 A59 2.72757 -0.00419 0.00000 0.07917 0.07921 2.80677 D1 3.13366 0.00232 0.00000 0.03743 0.03763 -3.11190 D2 0.18136 0.00218 0.00000 0.02430 0.02394 0.20530 D3 0.47367 0.00353 0.00000 -0.00332 -0.00416 0.46951 D4 -1.16348 -0.00598 0.00000 -0.09675 -0.09617 -1.25966 D5 3.01361 -0.00277 0.00000 -0.05737 -0.05693 2.95668 D6 -2.87256 0.00358 0.00000 0.01115 0.01091 -2.86165 D7 1.77347 -0.00594 0.00000 -0.08228 -0.08110 1.69236 D8 -0.33262 -0.00272 0.00000 -0.04290 -0.04186 -0.37448 D9 3.12385 -0.00010 0.00000 0.00761 0.00830 3.13215 D10 0.06264 -0.00028 0.00000 0.00871 0.00862 0.07127 D11 -0.03119 -0.00319 0.00000 0.04168 0.04156 0.01037 D12 2.93834 -0.00169 0.00000 -0.03629 -0.03661 2.90174 D13 0.13683 0.00077 0.00000 -0.03244 -0.03149 0.10535 D14 3.00419 -0.00311 0.00000 0.03740 0.03819 3.04238 D15 -0.30947 -0.00161 0.00000 -0.04057 -0.03998 -0.34944 D16 -3.11097 0.00085 0.00000 -0.03673 -0.03486 3.13735 D17 -3.12365 0.00010 0.00000 -0.02003 -0.01914 3.14039 D18 0.92719 0.00131 0.00000 0.02252 0.02301 0.95020 D19 -1.12567 0.00013 0.00000 -0.00965 -0.00981 -1.13548 D20 -1.64486 0.00015 0.00000 -0.00603 -0.00438 -1.64924 D21 -0.04743 -0.00056 0.00000 -0.02244 -0.02215 -0.06958 D22 -2.27978 0.00065 0.00000 0.02011 0.02000 -2.25977 D23 1.95055 -0.00054 0.00000 -0.01206 -0.01281 1.93774 D24 1.43136 -0.00052 0.00000 -0.00844 -0.00739 1.42398 D25 -0.06296 -0.00142 0.00000 -0.02130 -0.02130 -0.08426 D26 3.03543 -0.00137 0.00000 -0.01279 -0.01354 3.02190 D27 -3.13747 -0.00074 0.00000 -0.01887 -0.01826 3.12745 D28 -0.03908 -0.00069 0.00000 -0.01036 -0.01050 -0.04958 D29 -0.89030 -0.00071 0.00000 -0.01739 -0.01769 -0.90798 D30 -2.93921 -0.00116 0.00000 -0.02019 -0.01990 -2.95912 D31 1.25470 -0.00083 0.00000 -0.01726 -0.01709 1.23761 D32 -3.06767 0.00064 0.00000 0.02183 0.02070 -3.04697 D33 1.16660 0.00019 0.00000 0.01904 0.01848 1.18508 D34 -0.92268 0.00051 0.00000 0.02196 0.02130 -0.90138 D35 1.11594 0.00030 0.00000 0.01032 0.01046 1.12640 D36 -0.93298 -0.00015 0.00000 0.00752 0.00825 -0.92473 D37 -3.02226 0.00018 0.00000 0.01045 0.01106 -3.01119 D38 1.13363 -0.00250 0.00000 -0.02585 -0.02696 1.10668 D39 -0.91528 -0.00295 0.00000 -0.02865 -0.02917 -0.94445 D40 -3.00456 -0.00263 0.00000 -0.02573 -0.02636 -3.03091 D41 -2.71880 -0.00499 0.00000 -0.01842 -0.01732 -2.73612 D42 -1.08266 0.00296 0.00000 0.05004 0.04980 -1.03286 D43 1.10560 0.00306 0.00000 0.05519 0.05657 1.16217 D44 -0.69504 -0.00507 0.00000 -0.02109 -0.02042 -0.71546 D45 0.94111 0.00288 0.00000 0.04737 0.04669 0.98780 D46 3.12937 0.00297 0.00000 0.05252 0.05346 -3.10036 D47 1.48655 -0.00487 0.00000 -0.02854 -0.02853 1.45803 D48 3.12270 0.00307 0.00000 0.03992 0.03859 -3.12190 D49 -0.97222 0.00317 0.00000 0.04507 0.04536 -0.92687 D50 2.11585 0.00282 0.00000 0.04925 0.04894 2.16478 D51 -0.02980 0.00477 0.00000 0.06176 0.06217 0.03237 D52 -3.11731 -0.00159 0.00000 -0.00299 -0.00420 -3.12151 D53 0.06528 -0.00161 0.00000 -0.01102 -0.01153 0.05375 D54 -0.75032 -0.00053 0.00000 0.00621 0.00595 -0.74437 D55 2.43227 -0.00055 0.00000 -0.00181 -0.00138 2.43089 D56 0.97284 -0.00051 0.00000 -0.01459 -0.01482 0.95802 D57 -2.12775 -0.00053 0.00000 -0.02262 -0.02215 -2.14990 D58 1.46218 -0.00055 0.00000 -0.04558 -0.04757 1.41462 D59 -1.63841 -0.00057 0.00000 -0.05360 -0.05490 -1.69331 D60 2.84553 0.00006 0.00000 -0.00582 -0.00609 2.83945 D61 -1.42723 0.00032 0.00000 -0.00467 -0.00492 -1.43215 D62 0.68304 0.00069 0.00000 -0.00333 -0.00291 0.68013 D63 -1.02939 0.00160 0.00000 0.00981 0.01000 -1.01940 D64 0.98104 0.00186 0.00000 0.01095 0.01116 0.99220 D65 3.09130 0.00223 0.00000 0.01229 0.01317 3.10447 D66 1.02865 0.00020 0.00000 0.00147 0.00073 1.02939 D67 3.03908 0.00046 0.00000 0.00261 0.00190 3.04098 D68 -1.13384 0.00083 0.00000 0.00395 0.00391 -1.12993 D69 0.68436 0.00074 0.00000 -0.00975 -0.00808 0.67628 D70 2.69479 0.00100 0.00000 -0.00861 -0.00691 2.68788 D71 -1.47813 0.00137 0.00000 -0.00726 -0.00490 -1.48303 D72 2.13155 0.00450 0.00000 -0.03115 -0.03183 2.09972 D73 -0.85102 0.00308 0.00000 0.03991 0.03896 -0.81205 D74 1.83269 -0.00110 0.00000 0.09284 0.09332 1.92600 D75 -0.09296 0.00389 0.00000 -0.04682 -0.04683 -0.13978 D76 -3.07552 0.00247 0.00000 0.02424 0.02397 -3.05156 D77 -0.39182 -0.00170 0.00000 0.07717 0.07832 -0.31350 D78 -2.11008 0.00418 0.00000 -0.02871 -0.02852 -2.13861 D79 1.19054 0.00276 0.00000 0.04235 0.04227 1.23281 D80 -2.40894 -0.00142 0.00000 0.09529 0.09662 -2.31232 D81 -1.43190 -0.00090 0.00000 0.09046 0.09232 -1.33958 D82 0.81070 -0.00141 0.00000 0.08224 0.08247 0.89317 D83 0.14612 -0.00071 0.00000 0.00881 0.00912 0.15524 D84 2.19062 -0.00026 0.00000 0.01226 0.01207 2.20269 D85 -2.00900 -0.00041 0.00000 0.01306 0.01299 -1.99601 D86 -2.00226 0.00013 0.00000 0.01089 0.01141 -1.99084 D87 0.04224 0.00058 0.00000 0.01433 0.01437 0.05660 D88 2.12581 0.00043 0.00000 0.01513 0.01529 2.14109 D89 2.18894 0.00034 0.00000 0.01124 0.01173 2.20067 D90 -2.04975 0.00078 0.00000 0.01469 0.01468 -2.03507 D91 0.03382 0.00063 0.00000 0.01549 0.01560 0.04942 D92 2.32544 -0.00311 0.00000 -0.03829 -0.03606 2.28938 D93 1.91275 -0.00431 0.00000 -0.05450 -0.05343 1.85932 D94 0.41174 0.00277 0.00000 0.05550 0.05474 0.46647 D95 -2.82783 0.00392 0.00000 0.01544 0.01633 -2.81150 D96 3.06631 -0.00415 0.00000 -0.01269 -0.01486 3.05145 D97 -0.17325 -0.00300 0.00000 -0.05275 -0.05327 -0.22653 D98 -2.62453 0.00523 0.00000 -0.00172 -0.00027 -2.62480 D99 -2.55070 0.00393 0.00000 -0.04168 -0.04018 -2.59088 D100 2.75771 -0.00426 0.00000 -0.01945 -0.02001 2.73770 D101 2.56553 -0.00498 0.00000 -0.03372 -0.03337 2.53216 D102 -0.43291 -0.00203 0.00000 -0.09346 -0.09266 -0.52556 D103 -0.67422 -0.00371 0.00000 -0.14652 -0.14503 -0.81926 D104 -0.44949 -0.00293 0.00000 -0.10945 -0.10729 -0.55679 D105 -0.69081 -0.00462 0.00000 -0.16251 -0.15967 -0.85048 D106 -2.95639 0.00280 0.00000 -0.07800 -0.07805 -3.03443 D107 -2.36460 -0.00116 0.00000 -0.08585 -0.08827 -2.45287 Item Value Threshold Converged? Maximum Force 0.008647 0.000450 NO RMS Force 0.002615 0.000300 NO Maximum Displacement 0.168634 0.001800 NO RMS Displacement 0.031336 0.001200 NO Predicted change in Energy=-1.037600D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.156994 1.102626 -0.954440 2 8 0 0.483470 5.531977 -0.112187 3 6 0 0.798100 4.398894 -0.321008 4 6 0 0.536836 2.059197 -0.750364 5 8 0 -0.092549 3.386226 -0.557942 6 6 0 4.475309 3.666420 -1.323732 7 6 0 3.552349 4.283815 -0.290457 8 6 0 3.912416 1.644085 -0.267572 9 6 0 4.607435 2.356128 -1.343244 10 1 0 4.948522 4.295099 -2.052147 11 1 0 5.144945 1.809112 -2.088846 12 1 0 4.006456 0.572040 -0.230387 13 1 0 3.564186 5.352987 -0.414983 14 6 0 4.012916 2.263734 1.128657 15 1 0 3.240474 1.848559 1.755466 16 1 0 4.973266 1.921531 1.506832 17 6 0 3.935404 3.821886 1.125768 18 1 0 3.152436 4.128832 1.805092 19 1 0 4.867599 4.261521 1.453157 20 6 0 2.175119 3.804539 -0.642349 21 1 0 2.170666 4.243080 -1.676299 22 6 0 1.861724 2.376120 -0.508841 23 1 0 2.669783 1.513228 -0.576545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.553980 0.000000 3 C 3.489817 1.194352 0.000000 4 C 1.199198 3.531334 2.393070 0.000000 5 O 2.318662 2.265997 1.369265 1.481269 0.000000 6 C 5.307321 4.569784 3.881217 4.292259 4.640072 7 C 4.931538 3.317786 2.756821 3.775415 3.763309 8 C 4.162339 5.186282 4.158219 3.435105 4.377112 9 C 4.941884 5.348702 4.441722 4.124251 4.875207 10 H 6.120714 5.022948 4.498180 5.114379 5.335831 11 H 5.467775 6.284605 5.359784 4.805075 5.679991 12 H 4.259119 6.084931 4.994654 3.810549 4.982849 13 H 5.674836 3.100731 2.927518 4.486244 4.154551 14 C 4.803709 4.967706 4.122557 3.956727 4.578149 15 H 4.409399 4.965558 4.096479 3.692318 4.338815 16 H 5.748742 5.984548 5.187517 4.979538 5.663135 17 C 5.335669 4.046330 3.502681 4.263474 4.387377 18 H 5.265480 3.573256 3.183730 4.201799 4.082318 19 H 6.404816 4.825448 4.441549 5.334908 5.423442 20 C 3.582804 2.475235 1.533851 2.396217 2.307472 21 H 3.975114 2.637107 1.935208 2.880295 2.665907 22 C 2.428079 3.466461 2.293075 1.383511 2.200433 23 H 2.881331 4.598471 3.448995 2.208565 3.337506 6 7 8 9 10 6 C 0.000000 7 C 1.516803 0.000000 8 C 2.349927 2.664272 0.000000 9 C 1.317081 2.436708 1.465308 0.000000 10 H 1.072267 2.247883 3.359479 2.092485 0.000000 11 H 2.117405 3.448873 2.205312 1.069610 2.494005 12 H 3.315179 3.739933 1.076805 2.186915 4.250585 13 H 2.121434 1.076464 3.728129 3.306237 2.390778 14 C 2.862787 2.511322 1.530856 2.544069 3.888357 15 H 3.782974 3.195863 2.141494 3.424648 4.837448 16 H 3.362244 3.290842 2.085878 2.906139 4.277940 17 C 2.513109 1.538117 2.585486 2.948914 3.368899 18 H 3.428317 2.138990 3.323774 3.895064 4.258153 19 H 2.866905 2.184163 3.274790 3.393828 3.506398 20 C 2.402964 1.500098 2.797538 2.916387 3.149594 21 H 2.401713 1.957362 3.431177 3.099896 2.803650 22 C 3.026508 2.558360 2.190759 2.869766 3.948747 23 H 2.907654 2.921802 1.287138 2.247844 3.887012 11 12 13 14 15 11 H 0.000000 12 H 2.506068 0.000000 13 H 4.226070 4.804908 0.000000 14 C 3.441002 2.169993 3.482481 0.000000 15 H 4.290373 2.481903 4.134810 1.077926 0.000000 16 H 3.601529 2.402869 4.177771 1.087378 1.752059 17 C 3.980954 3.522173 2.203630 1.560082 2.184826 18 H 4.951156 4.186084 2.568429 2.162541 2.282511 19 H 4.317061 4.145860 2.525892 2.197029 2.925971 20 C 3.859268 3.737989 2.092581 2.981282 3.272668 21 H 3.865324 4.351704 2.182822 3.896085 4.319170 22 C 3.687473 2.816402 3.430587 2.705856 2.703027 23 H 2.915653 1.671034 3.945860 2.296732 2.424130 16 17 18 19 20 16 H 0.000000 17 C 2.198572 0.000000 18 H 2.876901 1.081081 0.000000 19 H 2.342989 1.081411 1.755918 0.000000 20 C 3.999291 2.495023 2.655237 3.442299 0.000000 21 H 4.834923 3.338156 3.618980 4.131257 1.123117 22 C 3.735142 3.010371 3.176827 4.054560 1.468476 23 H 3.132604 3.135214 3.570229 4.062413 2.345023 21 22 23 21 H 0.000000 22 C 2.223498 0.000000 23 H 2.985075 1.184114 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.370988 2.254252 0.006995 2 8 0 -2.010922 -2.284876 -0.066562 3 6 0 -1.627845 -1.155513 -0.001234 4 6 0 -1.740088 1.234708 0.030898 5 8 0 -2.452660 -0.062773 -0.023333 6 6 0 1.978879 -0.508168 1.277958 7 6 0 1.116066 -1.224019 0.256291 8 6 0 1.689216 1.348592 -0.132962 9 6 0 2.214092 0.776795 1.109890 10 1 0 2.324990 -1.039807 2.142438 11 1 0 2.717479 1.401557 1.817236 12 1 0 1.872992 2.392219 -0.324213 13 1 0 1.028861 -2.257487 0.544587 14 6 0 1.877272 0.506078 -1.397210 15 1 0 1.207022 0.863124 -2.162200 16 1 0 2.894955 0.720202 -1.714799 17 6 0 1.673925 -1.022846 -1.162908 18 1 0 0.939968 -1.384718 -1.869372 19 1 0 2.595328 -1.568601 -1.313300 20 6 0 -0.245927 -0.606683 0.375311 21 1 0 -0.388470 -0.870980 1.457540 22 6 0 -0.427811 0.798463 -0.010573 23 1 0 0.436754 1.607241 0.012515 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2627268 0.7354929 0.5697997 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 805.3511460990 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.97D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\final project\Dielsalder_react_prod_ENDO_Qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000063 -0.001333 -0.002358 Ang= 0.31 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.485827877 A.U. after 15 cycles NFock= 15 Conv=0.70D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001175516 0.000814841 -0.001715628 2 8 0.001013862 -0.001952119 0.004125661 3 6 0.004013310 -0.001107201 0.010125265 4 6 -0.003881055 0.002759126 0.013753933 5 8 -0.001493600 -0.001682949 -0.002479767 6 6 0.002098023 0.006892454 -0.000520384 7 6 0.007315429 0.012590779 0.025295012 8 6 0.010855204 -0.005571579 0.014869444 9 6 -0.000854769 -0.003862326 0.000892975 10 1 -0.000163025 0.000092870 0.000135091 11 1 0.000642737 -0.000109579 0.000378095 12 1 0.000825488 -0.003103584 -0.004307187 13 1 0.002182051 0.004969131 0.007739025 14 6 0.002372691 -0.000268244 0.001073522 15 1 0.000426006 -0.001181815 -0.000437802 16 1 0.000283586 0.001650418 0.000432374 17 6 -0.001047565 -0.006180137 -0.002649229 18 1 0.001064651 0.001675811 0.000515798 19 1 0.000844289 -0.001158394 -0.001335882 20 6 -0.012519535 0.016393868 -0.047952880 21 1 -0.006044646 -0.026673087 -0.007473018 22 6 0.010626237 -0.001472813 -0.000539914 23 1 -0.019734886 0.006484527 -0.009924503 ------------------------------------------------------------------- Cartesian Forces: Max 0.047952880 RMS 0.009339996 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010034762 RMS 0.002352824 Search for a saddle point. Step number 32 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01674 -0.00298 0.00150 0.00333 0.00881 Eigenvalues --- 0.01025 0.01120 0.01342 0.01612 0.01635 Eigenvalues --- 0.01937 0.02558 0.02616 0.02705 0.03142 Eigenvalues --- 0.03161 0.03466 0.03704 0.03995 0.04081 Eigenvalues --- 0.04226 0.04419 0.04749 0.05669 0.06170 Eigenvalues --- 0.06510 0.07304 0.07877 0.07981 0.08602 Eigenvalues --- 0.11174 0.11975 0.12229 0.12377 0.12895 Eigenvalues --- 0.13717 0.14994 0.16707 0.18328 0.18647 Eigenvalues --- 0.21789 0.22298 0.23783 0.24095 0.24662 Eigenvalues --- 0.25281 0.25400 0.26931 0.28071 0.29544 Eigenvalues --- 0.29639 0.30021 0.30702 0.30741 0.31418 Eigenvalues --- 0.33475 0.34463 0.35595 0.35645 0.44773 Eigenvalues --- 0.55915 0.85446 0.866781000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: A59 D106 D81 A58 D80 1 0.27390 -0.22897 0.22134 0.21903 0.21538 R18 D74 D75 D77 D82 1 -0.21327 0.21022 -0.20094 0.18947 0.18657 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00145 0.00949 -0.01094 -0.01674 2 R2 -0.00186 -0.00036 0.02368 -0.00298 3 R3 -0.00449 0.00490 0.00350 0.00150 4 R4 0.01053 -0.01463 0.00371 0.00333 5 R5 0.00651 0.02737 0.00611 0.00881 6 R6 -0.00389 -0.05153 0.00602 0.01025 7 R7 -0.00473 0.00535 0.00576 0.01120 8 R8 -0.01034 0.01266 -0.00232 0.01342 9 R9 -0.00169 0.00002 -0.00094 0.01612 10 R10 -0.02494 0.00367 -0.00042 0.01635 11 R11 0.01191 -0.01029 -0.00006 0.01937 12 R12 -0.11501 0.08080 0.00233 0.02558 13 R13 -0.18833 -0.01524 0.00145 0.02616 14 R14 -0.00638 -0.00536 0.00027 0.02705 15 R15 -0.01772 -0.00635 0.00010 0.03142 16 R16 -0.02948 -0.00819 0.00100 0.03161 17 R17 -0.13831 0.15649 -0.00119 0.03466 18 R18 -0.16759 -0.21327 -0.00076 0.03704 19 R19 -0.00191 -0.00025 -0.00087 0.03995 20 R20 -0.20715 -0.07517 -0.00043 0.04081 21 R21 -0.07714 0.02760 -0.00008 0.04226 22 R22 -0.00334 -0.00089 -0.00004 0.04419 23 R23 -0.00258 -0.00028 0.00069 0.04749 24 R24 -0.01637 -0.01734 0.00072 0.05669 25 R25 -0.00307 -0.00191 -0.00057 0.06170 26 R26 -0.00307 0.00159 0.00004 0.06510 27 R27 -0.00055 -0.01733 0.00436 0.07304 28 R28 0.01779 0.00462 -0.00147 0.07877 29 R29 0.02002 0.12696 -0.00027 0.07981 30 A1 0.00499 0.00463 0.00108 0.08602 31 A2 -0.00813 0.00390 0.00119 0.11174 32 A3 0.00508 -0.00566 0.00097 0.11975 33 A4 0.00172 -0.00302 0.00216 0.12229 34 A5 -0.00048 0.02070 0.00064 0.12377 35 A6 0.00071 -0.01973 0.00435 0.12895 36 A7 -0.00011 0.00063 0.00821 0.13717 37 A8 -0.00880 0.00775 0.00212 0.14994 38 A9 0.00638 -0.00434 -0.00457 0.16707 39 A10 0.00221 -0.00261 -0.00350 0.18328 40 A11 -0.02432 -0.00045 0.00411 0.18647 41 A12 0.00562 0.00721 -0.00066 0.21789 42 A13 0.12911 0.00914 -0.00217 0.22298 43 A14 0.09392 -0.00264 -0.00295 0.23783 44 A15 0.01736 -0.00757 0.00253 0.24095 45 A16 0.05946 0.00884 -0.00134 0.24662 46 A17 -0.17584 -0.01577 0.00169 0.25281 47 A18 -0.13682 -0.01601 -0.00133 0.25400 48 A19 -0.01816 0.01067 -0.00167 0.26931 49 A20 0.04197 0.01188 0.00163 0.28071 50 A21 0.12002 -0.00619 -0.00124 0.29544 51 A22 0.16246 0.07010 0.00019 0.29639 52 A23 -0.02060 -0.01529 -0.00035 0.30021 53 A24 -0.01441 0.01900 -0.00044 0.30702 54 A25 -0.11891 -0.02554 -0.00180 0.30741 55 A26 -0.14743 -0.13983 -0.00252 0.31418 56 A27 -0.00859 -0.00205 -0.00156 0.33475 57 A28 0.00320 0.00105 -0.00146 0.34463 58 A29 0.00517 0.00126 -0.00034 0.35595 59 A30 0.01643 0.00154 -0.00004 0.35645 60 A31 -0.00139 -0.02133 0.00390 0.44773 61 A32 -0.02694 0.01731 0.00310 0.55915 62 A33 -0.00454 0.00170 -0.00021 0.85446 63 A34 0.00663 0.00204 -0.00176 0.86678 64 A35 0.01031 -0.00287 0.000001000.00000 65 A36 0.01130 -0.00020 0.000001000.00000 66 A37 -0.01172 0.00168 0.000001000.00000 67 A38 0.00588 -0.00246 0.000001000.00000 68 A39 -0.00566 -0.00252 0.000001000.00000 69 A40 -0.00341 0.00139 0.000001000.00000 70 A41 0.00293 0.00209 0.000001000.00000 71 A42 0.07505 0.05566 0.000001000.00000 72 A43 -0.04148 -0.01114 0.000001000.00000 73 A44 -0.00866 -0.01086 0.000001000.00000 74 A45 -0.05779 -0.04346 0.000001000.00000 75 A46 0.03704 0.00563 0.000001000.00000 76 A47 -0.05015 -0.02201 0.000001000.00000 77 A48 -0.06176 -0.01304 0.000001000.00000 78 A49 0.01871 0.04339 0.000001000.00000 79 A50 0.01485 0.03108 0.000001000.00000 80 A51 -0.00902 -0.02462 0.000001000.00000 81 A52 0.00219 0.02065 0.000001000.00000 82 A53 -0.00525 0.10745 0.000001000.00000 83 A54 -0.01965 -0.01868 0.000001000.00000 84 A55 -0.01753 -0.15297 0.000001000.00000 85 A56 -0.00306 0.12810 0.000001000.00000 86 A57 -0.06427 0.05372 0.000001000.00000 87 A58 -0.00524 0.21903 0.000001000.00000 88 A59 0.05176 0.27390 0.000001000.00000 89 D1 0.01018 -0.00007 0.000001000.00000 90 D2 0.00070 -0.01580 0.000001000.00000 91 D3 -0.17384 -0.09221 0.000001000.00000 92 D4 -0.07388 -0.03446 0.000001000.00000 93 D5 -0.01212 -0.02142 0.000001000.00000 94 D6 -0.16164 -0.07522 0.000001000.00000 95 D7 -0.06168 -0.01746 0.000001000.00000 96 D8 0.00009 -0.00443 0.000001000.00000 97 D9 0.01960 0.01787 0.000001000.00000 98 D10 0.00167 0.03558 0.000001000.00000 99 D11 0.18464 0.16104 0.000001000.00000 100 D12 -0.02723 -0.01808 0.000001000.00000 101 D13 0.03704 -0.07180 0.000001000.00000 102 D14 0.20920 0.13405 0.000001000.00000 103 D15 -0.00267 -0.04507 0.000001000.00000 104 D16 0.06160 -0.09879 0.000001000.00000 105 D17 -0.00843 -0.02675 0.000001000.00000 106 D18 -0.01717 -0.02177 0.000001000.00000 107 D19 0.11355 -0.01218 0.000001000.00000 108 D20 0.08272 -0.00482 0.000001000.00000 109 D21 -0.01181 -0.01387 0.000001000.00000 110 D22 -0.02055 -0.00889 0.000001000.00000 111 D23 0.11017 0.00070 0.000001000.00000 112 D24 0.07934 0.00806 0.000001000.00000 113 D25 0.00192 0.00183 0.000001000.00000 114 D26 -0.00499 0.01043 0.000001000.00000 115 D27 0.00523 -0.01132 0.000001000.00000 116 D28 -0.00168 -0.00272 0.000001000.00000 117 D29 -0.01038 0.00727 0.000001000.00000 118 D30 -0.00343 0.00945 0.000001000.00000 119 D31 -0.00303 0.00726 0.000001000.00000 120 D32 0.00461 0.00787 0.000001000.00000 121 D33 0.01157 0.01005 0.000001000.00000 122 D34 0.01196 0.00787 0.000001000.00000 123 D35 0.04461 0.01326 0.000001000.00000 124 D36 0.05156 0.01544 0.000001000.00000 125 D37 0.05196 0.01326 0.000001000.00000 126 D38 0.04322 -0.00307 0.000001000.00000 127 D39 0.05017 -0.00089 0.000001000.00000 128 D40 0.05057 -0.00307 0.000001000.00000 129 D41 0.08325 0.06365 0.000001000.00000 130 D42 -0.00709 0.02232 0.000001000.00000 131 D43 -0.09499 -0.01878 0.000001000.00000 132 D44 0.14539 0.07166 0.000001000.00000 133 D45 0.05505 0.03032 0.000001000.00000 134 D46 -0.03285 -0.01078 0.000001000.00000 135 D47 0.09450 0.05809 0.000001000.00000 136 D48 0.00416 0.01676 0.000001000.00000 137 D49 -0.08373 -0.02435 0.000001000.00000 138 D50 0.05562 0.02326 0.000001000.00000 139 D51 0.00258 0.02699 0.000001000.00000 140 D52 0.00115 0.03236 0.000001000.00000 141 D53 0.00775 0.02419 0.000001000.00000 142 D54 -0.00309 0.03510 0.000001000.00000 143 D55 0.00350 0.02693 0.000001000.00000 144 D56 -0.06525 0.00578 0.000001000.00000 145 D57 -0.05865 -0.00239 0.000001000.00000 146 D58 -0.03554 -0.08597 0.000001000.00000 147 D59 -0.02894 -0.09414 0.000001000.00000 148 D60 -0.01562 -0.02651 0.000001000.00000 149 D61 -0.01421 -0.03462 0.000001000.00000 150 D62 -0.01758 -0.04255 0.000001000.00000 151 D63 -0.02080 -0.01385 0.000001000.00000 152 D64 -0.01939 -0.02196 0.000001000.00000 153 D65 -0.02276 -0.02990 0.000001000.00000 154 D66 -0.09573 -0.00819 0.000001000.00000 155 D67 -0.09431 -0.01630 0.000001000.00000 156 D68 -0.09769 -0.02424 0.000001000.00000 157 D69 -0.14306 -0.01410 0.000001000.00000 158 D70 -0.14165 -0.02221 0.000001000.00000 159 D71 -0.14502 -0.03015 0.000001000.00000 160 D72 -0.15119 -0.18019 0.000001000.00000 161 D73 0.04189 -0.01900 0.000001000.00000 162 D74 0.11463 0.21022 0.000001000.00000 163 D75 -0.20906 -0.20094 0.000001000.00000 164 D76 -0.01598 -0.03975 0.000001000.00000 165 D77 0.05676 0.18947 0.000001000.00000 166 D78 -0.12078 -0.17503 0.000001000.00000 167 D79 0.07230 -0.01384 0.000001000.00000 168 D80 0.14504 0.21538 0.000001000.00000 169 D81 0.04296 0.22134 0.000001000.00000 170 D82 0.10638 0.18657 0.000001000.00000 171 D83 0.02381 0.02461 0.000001000.00000 172 D84 0.01300 0.02513 0.000001000.00000 173 D85 0.01094 0.02694 0.000001000.00000 174 D86 0.01683 0.00845 0.000001000.00000 175 D87 0.00602 0.00896 0.000001000.00000 176 D88 0.00396 0.01077 0.000001000.00000 177 D89 0.01145 0.00685 0.000001000.00000 178 D90 0.00064 0.00736 0.000001000.00000 179 D91 -0.00141 0.00917 0.000001000.00000 180 D92 0.06169 0.04881 0.000001000.00000 181 D93 0.05310 0.04824 0.000001000.00000 182 D94 0.00093 0.04134 0.000001000.00000 183 D95 -0.11437 -0.05970 0.000001000.00000 184 D96 0.15938 0.12654 0.000001000.00000 185 D97 0.04408 0.02550 0.000001000.00000 186 D98 -0.15177 -0.13262 0.000001000.00000 187 D99 -0.15554 -0.16657 0.000001000.00000 188 D100 0.07947 0.10245 0.000001000.00000 189 D101 0.08010 0.09824 0.000001000.00000 190 D102 -0.02550 -0.10991 0.000001000.00000 191 D103 -0.05688 -0.16648 0.000001000.00000 192 D104 -0.01848 -0.11596 0.000001000.00000 193 D105 -0.04986 -0.17253 0.000001000.00000 194 D106 -0.16176 -0.22897 0.000001000.00000 195 D107 -0.13729 -0.08779 0.000001000.00000 RFO step: Lambda0=5.407527845D-03 Lambda=-2.78665602D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.461 Iteration 1 RMS(Cart)= 0.02256465 RMS(Int)= 0.00189054 Iteration 2 RMS(Cart)= 0.00097107 RMS(Int)= 0.00089263 Iteration 3 RMS(Cart)= 0.00000543 RMS(Int)= 0.00089260 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00089260 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26616 -0.00104 0.00000 -0.00243 -0.00243 2.26373 R2 2.25700 -0.00140 0.00000 -0.00343 -0.00343 2.25357 R3 2.58754 0.00071 0.00000 0.00915 0.00937 2.59691 R4 2.89856 -0.00187 0.00000 -0.00812 -0.00778 2.89078 R5 2.79919 -0.00178 0.00000 0.00123 0.00100 2.80019 R6 2.61446 0.00071 0.00000 0.01553 0.01513 2.62958 R7 2.86634 0.00043 0.00000 -0.00005 0.00102 2.86736 R8 2.48892 0.00526 0.00000 0.01247 0.01265 2.50158 R9 2.02629 -0.00011 0.00000 -0.00019 -0.00019 2.02610 R10 2.03422 -0.00075 0.00000 0.00080 0.00149 2.03572 R11 2.90662 -0.00040 0.00000 -0.00582 -0.00611 2.90051 R12 2.83478 0.00744 0.00000 0.07078 0.07082 2.90559 R13 3.69888 0.00591 0.00000 0.08468 0.08531 3.78419 R14 2.76903 -0.00017 0.00000 -0.00777 -0.00870 2.76033 R15 2.03487 0.00028 0.00000 -0.00215 -0.00094 2.03393 R16 2.89290 0.00177 0.00000 0.00316 0.00337 2.89626 R17 4.13993 0.00214 0.00000 0.08975 0.08821 4.22814 R18 2.43234 0.00871 0.00000 0.05029 0.04882 2.48115 R19 2.02127 0.00012 0.00000 0.00077 0.00077 2.02204 R20 3.15780 0.00593 0.00000 0.06121 0.06190 3.21970 R21 4.12494 0.01003 0.00000 0.16400 0.16382 4.28876 R22 2.03699 -0.00010 0.00000 0.00023 0.00023 2.03722 R23 2.05485 -0.00012 0.00000 -0.00046 -0.00046 2.05439 R24 2.94813 0.00173 0.00000 0.00086 0.00065 2.94877 R25 2.04295 0.00003 0.00000 -0.00028 -0.00028 2.04266 R26 2.04357 -0.00015 0.00000 0.00015 0.00015 2.04372 R27 2.12238 -0.00966 0.00000 -0.05414 -0.05391 2.06847 R28 2.77502 -0.00036 0.00000 0.00025 0.00075 2.77577 R29 2.23765 -0.00565 0.00000 -0.01881 -0.01859 2.21907 A1 2.16583 0.00008 0.00000 0.00156 0.00131 2.16714 A2 2.26626 -0.00044 0.00000 0.00539 0.00525 2.27150 A3 1.83498 0.00054 0.00000 -0.00269 -0.00263 1.83235 A4 2.08390 -0.00039 0.00000 0.00135 0.00178 2.08568 A5 2.44416 -0.00109 0.00000 0.00056 0.00094 2.44510 A6 1.75076 0.00147 0.00000 -0.00211 -0.00292 1.74784 A7 1.99178 -0.00161 0.00000 -0.00767 -0.00795 1.98383 A8 2.06698 -0.00105 0.00000 0.00606 0.00691 2.07389 A9 2.08594 0.00034 0.00000 -0.00183 -0.00228 2.08366 A10 2.12816 0.00063 0.00000 -0.00487 -0.00535 2.12281 A11 1.89524 0.00070 0.00000 0.01960 0.01976 1.91501 A12 1.93206 0.00009 0.00000 0.00251 0.00137 1.93343 A13 1.84295 -0.00139 0.00000 -0.01885 -0.01973 1.82321 A14 1.50950 0.00001 0.00000 -0.02168 -0.02193 1.48757 A15 1.98456 0.00004 0.00000 -0.00227 -0.00160 1.98296 A16 1.87579 -0.00110 0.00000 -0.00285 -0.00223 1.87356 A17 1.92696 0.00150 0.00000 0.00068 0.00106 1.92802 A18 2.53475 -0.00308 0.00000 -0.03664 -0.03718 2.49757 A19 2.05750 0.00015 0.00000 0.00878 0.00917 2.06667 A20 2.02829 -0.00103 0.00000 -0.00204 -0.00225 2.02604 A21 1.77294 0.00049 0.00000 0.00090 0.00112 1.77406 A22 1.90827 -0.00008 0.00000 0.02472 0.02221 1.93048 A23 1.94524 0.00164 0.00000 0.01788 0.01742 1.96266 A24 2.00228 -0.00182 0.00000 -0.00932 -0.00991 1.99238 A25 1.59744 0.00022 0.00000 -0.02872 -0.02881 1.56863 A26 1.90019 -0.00008 0.00000 -0.07086 -0.06978 1.83041 A27 2.00973 0.00038 0.00000 0.00877 0.00792 2.01765 A28 2.17672 -0.00010 0.00000 -0.00571 -0.00531 2.17141 A29 2.09620 -0.00029 0.00000 -0.00293 -0.00251 2.09370 A30 1.90436 -0.00098 0.00000 -0.00929 -0.00903 1.89533 A31 1.82120 0.00101 0.00000 0.00649 0.00600 1.82721 A32 1.98157 0.00028 0.00000 0.00889 0.00928 1.99085 A33 1.88540 0.00005 0.00000 0.00102 0.00110 1.88650 A34 1.92853 -0.00033 0.00000 -0.00258 -0.00304 1.92550 A35 1.93782 0.00002 0.00000 -0.00448 -0.00429 1.93353 A36 1.89023 0.00037 0.00000 0.00986 0.00958 1.89981 A37 1.88909 0.00026 0.00000 0.00558 0.00520 1.89429 A38 1.95125 -0.00074 0.00000 -0.01325 -0.01278 1.93847 A39 1.89483 -0.00051 0.00000 0.00318 0.00329 1.89812 A40 1.94190 0.00054 0.00000 -0.00367 -0.00369 1.93821 A41 1.89510 0.00008 0.00000 -0.00104 -0.00106 1.89404 A42 2.28006 -0.00316 0.00000 -0.04451 -0.04668 2.23338 A43 1.60881 0.00303 0.00000 0.05645 0.05960 1.66841 A44 1.73785 0.00011 0.00000 -0.00457 -0.00653 1.73132 A45 1.66578 0.00374 0.00000 0.03803 0.03844 1.70422 A46 2.07760 -0.00153 0.00000 -0.01097 -0.01228 2.06532 A47 3.34666 0.00314 0.00000 0.05188 0.05307 3.39973 A48 2.06684 0.00010 0.00000 -0.00152 -0.00113 2.06572 A49 0.86784 0.00079 0.00000 -0.00183 -0.00298 0.86485 A50 1.22818 -0.00117 0.00000 -0.03507 -0.03600 1.19218 A51 2.56639 0.00094 0.00000 0.00867 0.00715 2.57354 A52 1.99470 -0.00195 0.00000 -0.01668 -0.01640 1.97830 A53 2.06757 -0.00081 0.00000 0.02564 0.02687 2.09444 A54 1.70649 0.00111 0.00000 -0.00267 -0.00319 1.70329 A55 0.50331 0.00194 0.00000 -0.02225 -0.02340 0.47991 A56 4.06227 -0.00275 0.00000 0.00896 0.01048 4.07275 A57 2.79639 -0.00149 0.00000 -0.03030 -0.03148 2.76491 A58 2.17853 -0.00067 0.00000 0.05667 0.05749 2.23602 A59 2.80677 -0.00170 0.00000 0.06204 0.06212 2.86890 D1 -3.11190 0.00301 0.00000 0.05121 0.05076 -3.06113 D2 0.20530 0.00208 0.00000 0.02778 0.02764 0.23294 D3 0.46951 0.00308 0.00000 0.01103 0.00966 0.47918 D4 -1.25966 -0.00399 0.00000 -0.08111 -0.08045 -1.34011 D5 2.95668 -0.00409 0.00000 -0.07959 -0.07932 2.87736 D6 -2.86165 0.00416 0.00000 0.03572 0.03407 -2.82758 D7 1.69236 -0.00290 0.00000 -0.05643 -0.05604 1.63632 D8 -0.37448 -0.00300 0.00000 -0.05491 -0.05492 -0.42940 D9 3.13215 -0.00044 0.00000 0.01071 0.01105 -3.13999 D10 0.07127 -0.00028 0.00000 0.01261 0.01293 0.08420 D11 0.01037 -0.00209 0.00000 0.03928 0.03886 0.04924 D12 2.90174 -0.00130 0.00000 -0.04742 -0.04766 2.85408 D13 0.10535 0.00019 0.00000 -0.01712 -0.01618 0.08916 D14 3.04238 -0.00219 0.00000 0.03671 0.03629 3.07867 D15 -0.34944 -0.00140 0.00000 -0.04999 -0.05023 -0.39967 D16 3.13735 0.00009 0.00000 -0.01969 -0.01876 3.11860 D17 3.14039 0.00129 0.00000 -0.00156 -0.00087 3.13952 D18 0.95020 0.00068 0.00000 -0.01418 -0.01398 0.93622 D19 -1.13548 -0.00034 0.00000 -0.00518 -0.00442 -1.13990 D20 -1.64924 0.00427 0.00000 0.04158 0.04156 -1.60767 D21 -0.06958 0.00016 0.00000 -0.01221 -0.01184 -0.08142 D22 -2.25977 -0.00045 0.00000 -0.02484 -0.02495 -2.28472 D23 1.93774 -0.00147 0.00000 -0.01583 -0.01539 1.92234 D24 1.42398 0.00314 0.00000 0.03093 0.03059 1.45457 D25 -0.08426 -0.00023 0.00000 -0.01229 -0.01223 -0.09649 D26 3.02190 -0.00066 0.00000 -0.00815 -0.00849 3.01340 D27 3.12745 0.00094 0.00000 -0.00151 -0.00114 3.12631 D28 -0.04958 0.00051 0.00000 0.00264 0.00260 -0.04698 D29 -0.90798 -0.00013 0.00000 0.02761 0.02742 -0.88057 D30 -2.95912 0.00013 0.00000 0.01544 0.01530 -2.94382 D31 1.23761 0.00032 0.00000 0.02115 0.02099 1.25860 D32 -3.04697 -0.00115 0.00000 0.00163 0.00147 -3.04550 D33 1.18508 -0.00089 0.00000 -0.01055 -0.01065 1.17444 D34 -0.90138 -0.00070 0.00000 -0.00484 -0.00495 -0.90633 D35 1.12640 -0.00087 0.00000 0.00640 0.00470 1.13110 D36 -0.92473 -0.00060 0.00000 -0.00577 -0.00742 -0.93215 D37 -3.01119 -0.00042 0.00000 -0.00007 -0.00173 -3.01292 D38 1.10668 -0.00334 0.00000 -0.05328 -0.05112 1.05556 D39 -0.94445 -0.00307 0.00000 -0.06545 -0.06324 -1.00769 D40 -3.03091 -0.00289 0.00000 -0.05975 -0.05754 -3.08846 D41 -2.73612 -0.00388 0.00000 -0.04545 -0.04425 -2.78037 D42 -1.03286 0.00278 0.00000 0.05393 0.05479 -0.97807 D43 1.16217 0.00412 0.00000 0.06106 0.06088 1.22305 D44 -0.71546 -0.00426 0.00000 -0.03343 -0.03219 -0.74765 D45 0.98780 0.00240 0.00000 0.06594 0.06685 1.05465 D46 -3.10036 0.00374 0.00000 0.07307 0.07294 -3.02741 D47 1.45803 -0.00398 0.00000 -0.03773 -0.03500 1.42303 D48 -3.12190 0.00268 0.00000 0.06164 0.06405 -3.05785 D49 -0.92687 0.00402 0.00000 0.06878 0.07014 -0.85673 D50 2.16478 0.00188 0.00000 0.03788 0.03957 2.20435 D51 0.03237 0.00425 0.00000 0.09963 0.09852 0.13089 D52 -3.12151 -0.00183 0.00000 -0.01099 -0.01160 -3.13311 D53 0.05375 -0.00142 0.00000 -0.01485 -0.01508 0.03867 D54 -0.74437 -0.00018 0.00000 0.02781 0.02751 -0.71686 D55 2.43089 0.00023 0.00000 0.02395 0.02402 2.45491 D56 0.95802 0.00005 0.00000 -0.00522 -0.00550 0.95253 D57 -2.14990 0.00046 0.00000 -0.00908 -0.00898 -2.15888 D58 1.41462 -0.00113 0.00000 -0.04852 -0.04923 1.36539 D59 -1.69331 -0.00073 0.00000 -0.05238 -0.05271 -1.74602 D60 2.83945 0.00036 0.00000 -0.01546 -0.01549 2.82396 D61 -1.43215 0.00049 0.00000 -0.01517 -0.01527 -1.44741 D62 0.68013 0.00133 0.00000 -0.01139 -0.01124 0.66889 D63 -1.01940 0.00137 0.00000 0.01775 0.01847 -1.00092 D64 0.99220 0.00149 0.00000 0.01804 0.01869 1.01089 D65 3.10447 0.00234 0.00000 0.02183 0.02272 3.12720 D66 1.02939 -0.00015 0.00000 -0.00143 -0.00183 1.02756 D67 3.04098 -0.00002 0.00000 -0.00114 -0.00161 3.03937 D68 -1.12993 0.00082 0.00000 0.00264 0.00242 -1.12751 D69 0.67628 0.00131 0.00000 0.01130 0.01177 0.68806 D70 2.68788 0.00143 0.00000 0.01159 0.01199 2.69987 D71 -1.48303 0.00228 0.00000 0.01537 0.01602 -1.46701 D72 2.09972 0.00313 0.00000 -0.02564 -0.02525 2.07447 D73 -0.81205 0.00264 0.00000 0.05540 0.05596 -0.75609 D74 1.92600 -0.00053 0.00000 0.07361 0.07352 1.99952 D75 -0.13978 0.00371 0.00000 -0.03161 -0.03149 -0.17127 D76 -3.05156 0.00322 0.00000 0.04943 0.04973 -3.00183 D77 -0.31350 0.00005 0.00000 0.06765 0.06728 -0.24622 D78 -2.13861 0.00219 0.00000 -0.03463 -0.03425 -2.17286 D79 1.23281 0.00170 0.00000 0.04641 0.04696 1.27977 D80 -2.31232 -0.00147 0.00000 0.06462 0.06452 -2.24780 D81 -1.33958 -0.00028 0.00000 0.07993 0.08095 -1.25863 D82 0.89317 -0.00172 0.00000 0.04439 0.04500 0.93817 D83 0.15524 -0.00115 0.00000 -0.01320 -0.01251 0.14273 D84 2.20269 -0.00092 0.00000 0.00057 0.00088 2.20356 D85 -1.99601 -0.00083 0.00000 -0.00091 -0.00058 -1.99659 D86 -1.99084 0.00018 0.00000 -0.00553 -0.00508 -1.99592 D87 0.05660 0.00041 0.00000 0.00825 0.00830 0.06491 D88 2.14109 0.00051 0.00000 0.00676 0.00685 2.14794 D89 2.20067 0.00032 0.00000 -0.00218 -0.00170 2.19897 D90 -2.03507 0.00055 0.00000 0.01159 0.01169 -2.02338 D91 0.04942 0.00065 0.00000 0.01010 0.01023 0.05965 D92 2.28938 -0.00222 0.00000 -0.03100 -0.02827 2.26111 D93 1.85932 -0.00201 0.00000 -0.03903 -0.03616 1.82316 D94 0.46647 0.00240 0.00000 0.06650 0.06654 0.53301 D95 -2.81150 0.00300 0.00000 0.02184 0.02261 -2.78889 D96 3.05145 -0.00458 0.00000 -0.02698 -0.02815 3.02330 D97 -0.22653 -0.00397 0.00000 -0.07165 -0.07208 -0.29860 D98 -2.62480 0.00389 0.00000 0.01508 0.01641 -2.60839 D99 -2.59088 0.00213 0.00000 -0.03361 -0.03297 -2.62386 D100 2.73770 -0.00221 0.00000 -0.01073 -0.01181 2.72589 D101 2.53216 -0.00245 0.00000 -0.02524 -0.02537 2.50678 D102 -0.52556 0.00024 0.00000 -0.06795 -0.06861 -0.59417 D103 -0.81926 -0.00012 0.00000 -0.10998 -0.10926 -0.92852 D104 -0.55679 -0.00064 0.00000 -0.08728 -0.08676 -0.64354 D105 -0.85048 -0.00100 0.00000 -0.12931 -0.12741 -0.97789 D106 -3.03443 0.00204 0.00000 -0.06079 -0.06063 -3.09506 D107 -2.45287 -0.00186 0.00000 -0.09135 -0.09343 -2.54630 Item Value Threshold Converged? Maximum Force 0.010035 0.000450 NO RMS Force 0.002353 0.000300 NO Maximum Displacement 0.152680 0.001800 NO RMS Displacement 0.022549 0.001200 NO Predicted change in Energy=-1.141933D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.189029 1.119944 -0.951123 2 8 0 0.514686 5.531343 -0.063874 3 6 0 0.807634 4.404371 -0.321286 4 6 0 0.511491 2.069070 -0.742736 5 8 0 -0.104964 3.402696 -0.549990 6 6 0 4.490526 3.673669 -1.319552 7 6 0 3.561762 4.294910 -0.293014 8 6 0 3.943901 1.632646 -0.274255 9 6 0 4.625576 2.357024 -1.343954 10 1 0 4.961568 4.300828 -2.050535 11 1 0 5.164102 1.818192 -2.095344 12 1 0 4.030256 0.560175 -0.246178 13 1 0 3.564353 5.366642 -0.401933 14 6 0 4.019609 2.262687 1.120841 15 1 0 3.241414 1.836501 1.733186 16 1 0 4.977905 1.937908 1.518401 17 6 0 3.918654 3.819841 1.122189 18 1 0 3.125615 4.116105 1.794295 19 1 0 4.842208 4.268716 1.461573 20 6 0 2.162307 3.797106 -0.690316 21 1 0 2.165373 4.162285 -1.722187 22 6 0 1.845017 2.376813 -0.491101 23 1 0 2.659901 1.532169 -0.529479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.554433 0.000000 3 C 3.489626 1.192537 0.000000 4 C 1.197913 3.528199 2.391432 0.000000 5 O 2.319252 2.269672 1.374225 1.481798 0.000000 6 C 5.343733 4.564536 3.885120 4.328992 4.667353 7 C 4.958019 3.296353 2.756447 3.802731 3.782455 8 C 4.219257 5.196500 4.185790 3.491616 4.427462 9 C 4.986492 5.349235 4.451309 4.167742 4.909360 10 H 6.152672 5.023519 4.500687 5.147257 5.359853 11 H 5.518406 6.287402 5.367906 4.851729 5.715053 12 H 4.314239 6.091386 5.016849 3.860705 5.027154 13 H 5.694201 3.072764 2.920953 4.506671 4.164480 14 C 4.828202 4.936816 4.121083 3.977097 4.593844 15 H 4.414398 4.931159 4.091222 3.692798 4.343283 16 H 5.784879 5.944468 5.182572 5.007874 5.679736 17 C 5.334897 3.990361 3.479043 4.260505 4.377179 18 H 5.244155 3.503232 3.151478 4.178578 4.054782 19 H 6.406966 4.759061 4.413023 5.334091 5.410258 20 C 3.572674 2.472784 1.529736 2.390407 2.305595 21 H 3.923466 2.710920 1.965854 2.841865 2.665605 22 C 2.434889 3.450125 2.283855 1.391516 2.204162 23 H 2.909315 4.562031 3.424000 2.224726 3.338229 6 7 8 9 10 6 C 0.000000 7 C 1.517341 0.000000 8 C 2.357375 2.689615 0.000000 9 C 1.323778 2.447770 1.460705 0.000000 10 H 1.072168 2.246857 3.363035 2.095357 0.000000 11 H 2.120931 3.456879 2.199928 1.070017 2.491286 12 H 3.325331 3.764297 1.076309 2.188192 4.256234 13 H 2.136815 1.077255 3.755407 3.327371 2.409576 14 C 2.857998 2.517646 1.532636 2.539942 3.885734 15 H 3.775537 3.201857 2.136554 3.414035 4.832016 16 H 3.362199 3.292742 2.091880 2.914253 4.280299 17 C 2.512072 1.534882 2.595094 2.953207 3.374195 18 H 3.428524 2.139873 3.334075 3.897801 4.264688 19 H 2.865732 2.172281 3.281603 3.401834 3.514283 20 C 2.414908 1.537573 2.834090 2.927246 3.152743 21 H 2.409814 2.002506 3.414491 3.074838 2.818814 22 C 3.060537 2.581772 2.237436 2.908480 3.980773 23 H 2.925992 2.915820 1.312971 2.282024 3.908548 11 12 13 14 15 11 H 0.000000 12 H 2.507514 0.000000 13 H 4.244800 4.831506 0.000000 14 C 3.442569 2.183438 3.487210 0.000000 15 H 4.284239 2.483780 4.138226 1.078048 0.000000 16 H 3.620518 2.431035 4.176365 1.087137 1.752660 17 C 3.988766 3.536992 2.200243 1.560424 2.183028 18 H 4.956321 4.198398 2.565102 2.165162 2.283361 19 H 4.331321 4.162807 2.512172 2.194749 2.924378 20 C 3.860178 3.763537 2.124227 3.014017 3.298759 21 H 3.824447 4.316433 2.269514 3.889663 4.301947 22 C 3.728535 2.852267 3.450093 2.709286 2.681290 23 H 2.967283 1.703792 3.941761 2.259650 2.355935 16 17 18 19 20 16 H 0.000000 17 C 2.195602 0.000000 18 H 2.872567 1.080930 0.000000 19 H 2.335446 1.081491 1.755188 0.000000 20 C 4.032696 2.523974 2.683843 3.469137 0.000000 21 H 4.833178 3.358830 3.645524 4.160902 1.094589 22 C 3.747763 2.997500 3.144535 4.046651 1.468874 23 H 3.119548 3.089645 3.506214 4.026840 2.324523 21 22 23 21 H 0.000000 22 C 2.192285 0.000000 23 H 2.929953 1.174279 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.407427 2.238334 0.009775 2 8 0 -1.971975 -2.294207 -0.086752 3 6 0 -1.616899 -1.160562 0.017720 4 6 0 -1.767091 1.226120 0.029479 5 8 0 -2.465507 -0.080083 -0.012650 6 6 0 2.002497 -0.504687 1.268303 7 6 0 1.127885 -1.228661 0.261706 8 6 0 1.717684 1.364651 -0.139416 9 6 0 2.237502 0.786795 1.097326 10 1 0 2.352531 -1.029954 2.134972 11 1 0 2.744042 1.408274 1.805930 12 1 0 1.890116 2.410143 -0.328244 13 1 0 1.036238 -2.265542 0.539117 14 6 0 1.873794 0.508470 -1.400985 15 1 0 1.192055 0.874706 -2.151512 16 1 0 2.887553 0.702623 -1.742255 17 6 0 1.651614 -1.018014 -1.165599 18 1 0 0.904075 -1.371794 -1.861612 19 1 0 2.564787 -1.573473 -1.330532 20 6 0 -0.259210 -0.585868 0.425766 21 1 0 -0.381232 -0.774311 1.497085 22 6 0 -0.444141 0.798642 -0.028685 23 1 0 0.427302 1.585660 -0.039611 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2626302 0.7297494 0.5666802 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 803.5670112683 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 4.11D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\final project\Dielsalder_react_prod_ENDO_Qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.001022 -0.001936 -0.002672 Ang= 0.40 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.494491301 A.U. after 15 cycles NFock= 15 Conv=0.85D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000330017 0.000204866 -0.001134288 2 8 0.000567701 -0.000198511 0.003766342 3 6 0.002262478 -0.005135080 0.005029670 4 6 0.001893120 0.004927850 0.011753183 5 8 -0.000860966 0.000472174 -0.001661162 6 6 0.001447556 0.003112563 -0.000414423 7 6 -0.011202256 0.004023617 0.013583870 8 6 0.010973175 -0.000144488 0.014371627 9 6 -0.001935994 0.000602576 0.000762427 10 1 0.000263382 0.000001487 -0.000056228 11 1 0.000335713 0.000318863 0.000175699 12 1 0.000357200 -0.002671004 -0.003965182 13 1 0.002404964 0.003556488 0.005826319 14 6 0.001009208 -0.002065909 0.001546280 15 1 0.000725759 -0.000833536 0.000208669 16 1 0.000468803 0.000891162 -0.000143476 17 6 -0.000780581 -0.006269073 -0.003312976 18 1 0.000794477 0.001129138 0.000270815 19 1 0.000893858 -0.001251478 -0.000692213 20 6 0.006822802 0.015923628 -0.022478878 21 1 -0.004466905 -0.016650903 -0.016007066 22 6 0.004064822 -0.004004387 0.001152121 23 1 -0.016368332 0.004059956 -0.008581132 ------------------------------------------------------------------- Cartesian Forces: Max 0.022478878 RMS 0.006375294 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006744897 RMS 0.001760897 Search for a saddle point. Step number 33 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 32 33 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01545 0.00106 0.00302 0.00390 0.00878 Eigenvalues --- 0.01021 0.01195 0.01336 0.01579 0.01623 Eigenvalues --- 0.01935 0.02541 0.02610 0.02693 0.03105 Eigenvalues --- 0.03172 0.03441 0.03675 0.03992 0.04062 Eigenvalues --- 0.04169 0.04410 0.04752 0.05553 0.06248 Eigenvalues --- 0.06449 0.07498 0.07897 0.07981 0.08640 Eigenvalues --- 0.10999 0.11963 0.12143 0.12364 0.12883 Eigenvalues --- 0.14172 0.14964 0.16513 0.18013 0.18805 Eigenvalues --- 0.21713 0.22258 0.23697 0.23977 0.24518 Eigenvalues --- 0.25269 0.25274 0.26879 0.28093 0.29468 Eigenvalues --- 0.29638 0.30017 0.30702 0.30725 0.31380 Eigenvalues --- 0.33359 0.34484 0.35594 0.35645 0.44388 Eigenvalues --- 0.55680 0.85439 0.866691000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: A59 D106 R18 D81 D80 1 0.26873 -0.23503 -0.23378 0.21883 0.21569 A58 D74 D75 D82 D77 1 0.21373 0.20345 -0.20166 0.19210 0.18556 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00152 0.01126 -0.01242 -0.01545 2 R2 -0.00197 0.00216 -0.00614 0.00106 3 R3 -0.00168 -0.00135 0.00890 0.00302 4 R4 0.00959 -0.01485 -0.01067 0.00390 5 R5 0.01025 0.03081 0.00477 0.00878 6 R6 -0.00254 -0.06742 0.00471 0.01021 7 R7 -0.00426 0.00620 0.00760 0.01195 8 R8 -0.00946 0.01006 -0.00477 0.01336 9 R9 -0.00167 0.00017 0.00048 0.01579 10 R10 -0.02646 0.00254 0.00178 0.01623 11 R11 0.01270 -0.00652 0.00000 0.01935 12 R12 -0.11423 0.03550 0.00172 0.02541 13 R13 -0.18841 -0.03731 0.00144 0.02610 14 R14 -0.00681 -0.00181 0.00041 0.02693 15 R15 -0.01340 -0.00383 -0.00028 0.03105 16 R16 -0.03110 -0.01509 -0.00071 0.03172 17 R17 -0.13783 0.13478 -0.00085 0.03441 18 R18 -0.16828 -0.23378 -0.00061 0.03675 19 R19 -0.00184 -0.00060 -0.00051 0.03992 20 R20 -0.20661 -0.09402 0.00008 0.04062 21 R21 -0.07234 -0.01503 0.00001 0.04169 22 R22 -0.00327 -0.00113 0.00021 0.04410 23 R23 -0.00255 0.00016 0.00019 0.04752 24 R24 -0.01709 -0.02112 -0.00009 0.05553 25 R25 -0.00303 -0.00184 -0.00157 0.06248 26 R26 -0.00301 0.00163 0.00148 0.06449 27 R27 0.00436 0.01551 -0.00043 0.07498 28 R28 0.01016 0.00854 0.00004 0.07897 29 R29 0.02208 0.14512 0.00029 0.07981 30 A1 0.00626 0.00651 -0.00107 0.08640 31 A2 -0.00656 0.00000 0.00089 0.10999 32 A3 0.00260 -0.00416 0.00047 0.11963 33 A4 0.00215 -0.00567 0.00188 0.12143 34 A5 -0.00023 0.02121 -0.00023 0.12364 35 A6 0.00029 -0.01757 0.00097 0.12883 36 A7 -0.00102 0.00104 -0.00159 0.14172 37 A8 -0.00956 0.00086 0.00170 0.14964 38 A9 0.00680 -0.00092 -0.00138 0.16513 39 A10 0.00244 0.00135 -0.00003 0.18013 40 A11 -0.02226 -0.01085 0.00334 0.18805 41 A12 0.00471 0.00364 0.00095 0.21713 42 A13 0.12702 0.02122 0.00110 0.22258 43 A14 0.09109 0.00731 -0.00264 0.23697 44 A15 0.01533 -0.01058 0.00292 0.23977 45 A16 0.06037 0.01504 0.00105 0.24518 46 A17 -0.17536 -0.01562 -0.00058 0.25269 47 A18 -0.13713 -0.00007 -0.00181 0.25274 48 A19 -0.01742 0.00960 -0.00212 0.26879 49 A20 0.04375 0.01585 -0.00268 0.28093 50 A21 0.12016 -0.00482 0.00200 0.29468 51 A22 0.16199 0.05685 -0.00040 0.29638 52 A23 -0.02192 -0.02297 -0.00001 0.30017 53 A24 -0.01751 0.01502 -0.00025 0.30702 54 A25 -0.11772 -0.01540 -0.00162 0.30725 55 A26 -0.14734 -0.12231 0.00249 0.31380 56 A27 -0.00924 -0.00456 -0.00211 0.33359 57 A28 0.00346 0.00248 -0.00008 0.34484 58 A29 0.00557 0.00230 -0.00026 0.35594 59 A30 0.01758 0.00776 0.00025 0.35645 60 A31 -0.00145 -0.02501 0.00097 0.44388 61 A32 -0.02854 0.00994 0.00053 0.55680 62 A33 -0.00479 0.00109 0.00049 0.85439 63 A34 0.00596 0.00327 -0.00052 0.86669 64 A35 0.01185 0.00152 0.000001000.00000 65 A36 0.01249 -0.00037 0.000001000.00000 66 A37 -0.01273 -0.00131 0.000001000.00000 67 A38 0.00608 0.00165 0.000001000.00000 68 A39 -0.00626 -0.00538 0.000001000.00000 69 A40 -0.00319 0.00189 0.000001000.00000 70 A41 0.00297 0.00328 0.000001000.00000 71 A42 0.07844 0.07385 0.000001000.00000 72 A43 -0.03926 -0.04020 0.000001000.00000 73 A44 -0.00416 -0.00987 0.000001000.00000 74 A45 -0.06049 -0.04905 0.000001000.00000 75 A46 0.04368 0.01780 0.000001000.00000 76 A47 -0.04342 -0.05007 0.000001000.00000 77 A48 -0.06485 -0.02178 0.000001000.00000 78 A49 0.02181 0.03362 0.000001000.00000 79 A50 0.01403 0.03184 0.000001000.00000 80 A51 -0.01591 -0.02655 0.000001000.00000 81 A52 0.00213 0.02401 0.000001000.00000 82 A53 -0.00502 0.11790 0.000001000.00000 83 A54 -0.02188 -0.02508 0.000001000.00000 84 A55 -0.01668 -0.15291 0.000001000.00000 85 A56 -0.00288 0.14190 0.000001000.00000 86 A57 -0.06756 0.05263 0.000001000.00000 87 A58 -0.00406 0.21373 0.000001000.00000 88 A59 0.05403 0.26873 0.000001000.00000 89 D1 0.01374 -0.01139 0.000001000.00000 90 D2 0.00023 -0.02577 0.000001000.00000 91 D3 -0.16862 -0.10013 0.000001000.00000 92 D4 -0.08067 -0.02493 0.000001000.00000 93 D5 -0.01582 -0.00315 0.000001000.00000 94 D6 -0.15233 -0.08379 0.000001000.00000 95 D7 -0.06438 -0.00860 0.000001000.00000 96 D8 0.00047 0.01318 0.000001000.00000 97 D9 0.02045 0.01813 0.000001000.00000 98 D10 0.00055 0.03519 0.000001000.00000 99 D11 0.18377 0.15578 0.000001000.00000 100 D12 -0.02835 -0.00663 0.000001000.00000 101 D13 0.03921 -0.05926 0.000001000.00000 102 D14 0.21102 0.12935 0.000001000.00000 103 D15 -0.00110 -0.03307 0.000001000.00000 104 D16 0.06646 -0.08569 0.000001000.00000 105 D17 -0.00998 -0.03307 0.000001000.00000 106 D18 -0.01684 -0.01409 0.000001000.00000 107 D19 0.11496 -0.00969 0.000001000.00000 108 D20 0.08801 -0.01953 0.000001000.00000 109 D21 -0.01450 -0.01501 0.000001000.00000 110 D22 -0.02136 0.00397 0.000001000.00000 111 D23 0.11044 0.00837 0.000001000.00000 112 D24 0.08348 -0.00147 0.000001000.00000 113 D25 0.00158 0.00262 0.000001000.00000 114 D26 -0.00618 0.01067 0.000001000.00000 115 D27 0.00601 -0.01575 0.000001000.00000 116 D28 -0.00174 -0.00770 0.000001000.00000 117 D29 -0.01151 -0.00816 0.000001000.00000 118 D30 -0.00383 -0.00077 0.000001000.00000 119 D31 -0.00311 -0.00497 0.000001000.00000 120 D32 0.00277 0.01134 0.000001000.00000 121 D33 0.01045 0.01873 0.000001000.00000 122 D34 0.01117 0.01453 0.000001000.00000 123 D35 0.04210 0.01063 0.000001000.00000 124 D36 0.04978 0.01802 0.000001000.00000 125 D37 0.05049 0.01382 0.000001000.00000 126 D38 0.04345 0.01138 0.000001000.00000 127 D39 0.05113 0.01877 0.000001000.00000 128 D40 0.05185 0.01457 0.000001000.00000 129 D41 0.07514 0.07544 0.000001000.00000 130 D42 -0.00140 0.00573 0.000001000.00000 131 D43 -0.09039 -0.03448 0.000001000.00000 132 D44 0.13723 0.07990 0.000001000.00000 133 D45 0.06069 0.01019 0.000001000.00000 134 D46 -0.02830 -0.03002 0.000001000.00000 135 D47 0.08532 0.06688 0.000001000.00000 136 D48 0.00879 -0.00283 0.000001000.00000 137 D49 -0.08020 -0.04304 0.000001000.00000 138 D50 0.05366 0.01353 0.000001000.00000 139 D51 -0.00165 -0.00369 0.000001000.00000 140 D52 -0.00081 0.03055 0.000001000.00000 141 D53 0.00660 0.02288 0.000001000.00000 142 D54 -0.00311 0.02466 0.000001000.00000 143 D55 0.00430 0.01699 0.000001000.00000 144 D56 -0.06485 0.00865 0.000001000.00000 145 D57 -0.05744 0.00098 0.000001000.00000 146 D58 -0.04134 -0.08148 0.000001000.00000 147 D59 -0.03393 -0.08916 0.000001000.00000 148 D60 -0.01694 -0.02206 0.000001000.00000 149 D61 -0.01527 -0.02973 0.000001000.00000 150 D62 -0.01808 -0.03914 0.000001000.00000 151 D63 -0.01935 -0.01552 0.000001000.00000 152 D64 -0.01768 -0.02318 0.000001000.00000 153 D65 -0.02048 -0.03260 0.000001000.00000 154 D66 -0.09713 -0.01069 0.000001000.00000 155 D67 -0.09545 -0.01835 0.000001000.00000 156 D68 -0.09826 -0.02776 0.000001000.00000 157 D69 -0.14088 -0.01306 0.000001000.00000 158 D70 -0.13921 -0.02072 0.000001000.00000 159 D71 -0.14201 -0.03013 0.000001000.00000 160 D72 -0.15315 -0.18378 0.000001000.00000 161 D73 0.04040 -0.03904 0.000001000.00000 162 D74 0.11593 0.20345 0.000001000.00000 163 D75 -0.20913 -0.20166 0.000001000.00000 164 D76 -0.01558 -0.05693 0.000001000.00000 165 D77 0.05995 0.18556 0.000001000.00000 166 D78 -0.12315 -0.17153 0.000001000.00000 167 D79 0.07040 -0.02680 0.000001000.00000 168 D80 0.14594 0.21569 0.000001000.00000 169 D81 0.05219 0.21883 0.000001000.00000 170 D82 0.10626 0.19210 0.000001000.00000 171 D83 0.02535 0.03273 0.000001000.00000 172 D84 0.01361 0.02790 0.000001000.00000 173 D85 0.01137 0.02968 0.000001000.00000 174 D86 0.01837 0.01283 0.000001000.00000 175 D87 0.00663 0.00800 0.000001000.00000 176 D88 0.00439 0.00979 0.000001000.00000 177 D89 0.01288 0.00838 0.000001000.00000 178 D90 0.00114 0.00355 0.000001000.00000 179 D91 -0.00110 0.00533 0.000001000.00000 180 D92 0.05692 0.05464 0.000001000.00000 181 D93 0.05042 0.05784 0.000001000.00000 182 D94 0.00011 0.02423 0.000001000.00000 183 D95 -0.11435 -0.06732 0.000001000.00000 184 D96 0.15550 0.14124 0.000001000.00000 185 D97 0.04104 0.04969 0.000001000.00000 186 D98 -0.15163 -0.14042 0.000001000.00000 187 D99 -0.15966 -0.16990 0.000001000.00000 188 D100 0.07646 0.10789 0.000001000.00000 189 D101 0.07582 0.10847 0.000001000.00000 190 D102 -0.02714 -0.09471 0.000001000.00000 191 D103 -0.06094 -0.14376 0.000001000.00000 192 D104 -0.02158 -0.09289 0.000001000.00000 193 D105 -0.05538 -0.14195 0.000001000.00000 194 D106 -0.16585 -0.23503 0.000001000.00000 195 D107 -0.15357 -0.08638 0.000001000.00000 RFO step: Lambda0=6.903342688D-03 Lambda=-1.67653782D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.585 Iteration 1 RMS(Cart)= 0.02684367 RMS(Int)= 0.00416286 Iteration 2 RMS(Cart)= 0.00180974 RMS(Int)= 0.00123409 Iteration 3 RMS(Cart)= 0.00005082 RMS(Int)= 0.00123175 Iteration 4 RMS(Cart)= 0.00000023 RMS(Int)= 0.00123175 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26373 -0.00016 0.00000 0.00153 0.00153 2.26525 R2 2.25357 0.00049 0.00000 0.00313 0.00313 2.25669 R3 2.59691 -0.00161 0.00000 -0.00883 -0.00835 2.58856 R4 2.89078 -0.00178 0.00000 -0.01382 -0.01314 2.87764 R5 2.80019 -0.00141 0.00000 0.01013 0.01023 2.81042 R6 2.62958 -0.00373 0.00000 -0.02349 -0.02374 2.60584 R7 2.86736 -0.00076 0.00000 0.00098 0.00187 2.86923 R8 2.50158 0.00059 0.00000 0.00367 0.00370 2.50527 R9 2.02610 0.00015 0.00000 0.00036 0.00036 2.02647 R10 2.03572 0.00034 0.00000 0.00078 0.00086 2.03658 R11 2.90051 0.00082 0.00000 0.00499 0.00481 2.90532 R12 2.90559 -0.00386 0.00000 -0.03298 -0.03313 2.87246 R13 3.78419 0.00375 0.00000 0.06318 0.06346 3.84765 R14 2.76033 0.00050 0.00000 -0.00417 -0.00498 2.75535 R15 2.03393 0.00053 0.00000 0.00060 0.00393 2.03786 R16 2.89626 -0.00088 0.00000 -0.01623 -0.01621 2.88005 R17 4.22814 0.00012 0.00000 0.10614 0.10323 4.33137 R18 2.48115 0.00674 0.00000 0.01843 0.01493 2.49609 R19 2.02204 -0.00011 0.00000 0.00009 0.00009 2.02213 R20 3.21970 0.00461 0.00000 0.04429 0.04547 3.26517 R21 4.28876 0.00547 0.00000 0.13481 0.13523 4.42399 R22 2.03722 -0.00008 0.00000 -0.00033 -0.00033 2.03688 R23 2.05439 0.00009 0.00000 0.00083 0.00083 2.05522 R24 2.94877 0.00019 0.00000 -0.00651 -0.00689 2.94188 R25 2.04266 -0.00011 0.00000 -0.00048 -0.00048 2.04218 R26 2.04372 0.00003 0.00000 0.00069 0.00069 2.04441 R27 2.06847 0.00172 0.00000 0.01757 0.01953 2.08800 R28 2.77577 0.00194 0.00000 0.01900 0.01880 2.79457 R29 2.21907 -0.00467 0.00000 0.00659 0.00791 2.22697 A1 2.16714 -0.00030 0.00000 0.00521 0.00494 2.17208 A2 2.27150 -0.00077 0.00000 -0.00557 -0.00592 2.26558 A3 1.83235 0.00116 0.00000 0.00510 0.00537 1.83772 A4 2.08568 -0.00089 0.00000 -0.00624 -0.00571 2.07997 A5 2.44510 -0.00100 0.00000 0.00595 0.00627 2.45137 A6 1.74784 0.00187 0.00000 -0.00054 -0.00129 1.74654 A7 1.98383 -0.00176 0.00000 -0.01360 -0.01413 1.96970 A8 2.07389 -0.00116 0.00000 -0.00592 -0.00579 2.06810 A9 2.08366 0.00063 0.00000 0.00510 0.00505 2.08871 A10 2.12281 0.00049 0.00000 0.00043 0.00029 2.12310 A11 1.91501 -0.00020 0.00000 -0.00166 -0.00164 1.91337 A12 1.93343 -0.00085 0.00000 -0.00787 -0.00795 1.92547 A13 1.82321 0.00041 0.00000 0.00185 0.00171 1.82492 A14 1.48757 -0.00012 0.00000 -0.01223 -0.01175 1.47583 A15 1.98296 0.00021 0.00000 -0.01186 -0.01186 1.97110 A16 1.87356 0.00013 0.00000 0.01735 0.01750 1.89106 A17 1.92802 0.00036 0.00000 0.00414 0.00396 1.93198 A18 2.49757 -0.00022 0.00000 -0.00906 -0.01036 2.48721 A19 2.06667 0.00050 0.00000 0.00767 0.00856 2.07523 A20 2.02604 0.00027 0.00000 0.00954 0.01007 2.03611 A21 1.77406 -0.00040 0.00000 -0.00058 0.00047 1.77453 A22 1.93048 -0.00094 0.00000 0.02683 0.02287 1.95334 A23 1.96266 0.00022 0.00000 0.00984 0.00848 1.97114 A24 1.99238 -0.00101 0.00000 -0.01027 -0.01212 1.98026 A25 1.56863 0.00001 0.00000 -0.02971 -0.03023 1.53840 A26 1.83041 0.00015 0.00000 -0.08540 -0.08445 1.74596 A27 2.01765 0.00112 0.00000 0.01074 0.00966 2.02731 A28 2.17141 -0.00088 0.00000 -0.00719 -0.00669 2.16472 A29 2.09370 -0.00024 0.00000 -0.00331 -0.00279 2.09091 A30 1.89533 0.00033 0.00000 0.00467 0.00514 1.90047 A31 1.82721 0.00086 0.00000 -0.00121 -0.00171 1.82550 A32 1.99085 -0.00178 0.00000 -0.00696 -0.00689 1.98396 A33 1.88650 -0.00033 0.00000 0.00023 0.00025 1.88675 A34 1.92550 0.00025 0.00000 0.00125 0.00026 1.92576 A35 1.93353 0.00075 0.00000 0.00225 0.00321 1.93674 A36 1.89981 0.00193 0.00000 0.01738 0.01666 1.91648 A37 1.89429 -0.00027 0.00000 0.00115 0.00079 1.89508 A38 1.93847 -0.00077 0.00000 -0.01140 -0.01071 1.92775 A39 1.89812 -0.00047 0.00000 0.00152 0.00128 1.89940 A40 1.93821 -0.00081 0.00000 -0.00849 -0.00786 1.93035 A41 1.89404 0.00038 0.00000 0.00015 0.00003 1.89406 A42 2.23338 -0.00233 0.00000 -0.04331 -0.04413 2.18924 A43 1.66841 0.00174 0.00000 0.02609 0.02863 1.69704 A44 1.73132 -0.00128 0.00000 -0.01808 -0.01948 1.71184 A45 1.70422 0.00374 0.00000 0.05051 0.05048 1.75470 A46 2.06532 -0.00030 0.00000 0.00514 0.00362 2.06894 A47 3.39973 0.00047 0.00000 0.00800 0.00915 3.40888 A48 2.06572 -0.00088 0.00000 -0.01195 -0.01231 2.05340 A49 0.86485 -0.00331 0.00000 -0.04085 -0.04072 0.82414 A50 1.19218 -0.00388 0.00000 -0.06056 -0.06021 1.13197 A51 2.57354 0.00185 0.00000 0.02045 0.01735 2.59090 A52 1.97830 -0.00135 0.00000 -0.01333 -0.01297 1.96534 A53 2.09444 -0.00022 0.00000 0.05938 0.06180 2.15624 A54 1.70329 -0.00040 0.00000 -0.02709 -0.02740 1.67589 A55 0.47991 0.00215 0.00000 -0.04248 -0.04425 0.43565 A56 4.07275 -0.00157 0.00000 0.04605 0.04884 4.12158 A57 2.76491 -0.00192 0.00000 -0.03741 -0.04114 2.72377 A58 2.23602 -0.00183 0.00000 0.08151 0.08390 2.31992 A59 2.86890 -0.00268 0.00000 0.09691 0.09778 2.96668 D1 -3.06113 0.00222 0.00000 0.04931 0.04977 -3.01136 D2 0.23294 0.00168 0.00000 0.02050 0.01997 0.25291 D3 0.47918 0.00194 0.00000 -0.02013 -0.02073 0.45845 D4 -1.34011 -0.00368 0.00000 -0.09465 -0.09433 -1.43444 D5 2.87736 -0.00280 0.00000 -0.08270 -0.08202 2.79534 D6 -2.82758 0.00260 0.00000 0.01249 0.01269 -2.81489 D7 1.63632 -0.00302 0.00000 -0.06203 -0.06091 1.57541 D8 -0.42940 -0.00214 0.00000 -0.05008 -0.04860 -0.47799 D9 -3.13999 -0.00003 0.00000 0.01821 0.01950 -3.12048 D10 0.08420 0.00021 0.00000 0.02530 0.02543 0.10963 D11 0.04924 -0.00140 0.00000 0.07700 0.07557 0.12481 D12 2.85408 -0.00117 0.00000 -0.04889 -0.04955 2.80452 D13 0.08916 0.00075 0.00000 -0.01148 -0.00841 0.08075 D14 3.07867 -0.00164 0.00000 0.06616 0.06620 -3.13832 D15 -0.39967 -0.00141 0.00000 -0.05973 -0.05893 -0.45860 D16 3.11860 0.00051 0.00000 -0.02232 -0.01779 3.10081 D17 3.13952 -0.00028 0.00000 -0.02480 -0.02417 3.11535 D18 0.93622 0.00021 0.00000 -0.00259 -0.00216 0.93406 D19 -1.13990 -0.00002 0.00000 -0.00458 -0.00381 -1.14371 D20 -1.60767 0.00088 0.00000 0.01775 0.01883 -1.58885 D21 -0.08142 -0.00082 0.00000 -0.03030 -0.03018 -0.11160 D22 -2.28472 -0.00032 0.00000 -0.00809 -0.00817 -2.29289 D23 1.92234 -0.00055 0.00000 -0.01007 -0.00982 1.91253 D24 1.45457 0.00035 0.00000 0.01225 0.01282 1.46739 D25 -0.09649 -0.00139 0.00000 -0.02471 -0.02430 -0.12079 D26 3.01340 -0.00127 0.00000 -0.01602 -0.01659 2.99682 D27 3.12631 -0.00085 0.00000 -0.01930 -0.01839 3.10792 D28 -0.04698 -0.00072 0.00000 -0.01061 -0.01067 -0.05766 D29 -0.88057 -0.00022 0.00000 0.00817 0.00743 -0.87313 D30 -2.94382 -0.00059 0.00000 -0.00410 -0.00412 -2.94793 D31 1.25860 -0.00043 0.00000 0.00183 0.00173 1.26033 D32 -3.04550 0.00056 0.00000 0.02547 0.02439 -3.02111 D33 1.17444 0.00019 0.00000 0.01320 0.01284 1.18728 D34 -0.90633 0.00035 0.00000 0.01913 0.01869 -0.88764 D35 1.13110 -0.00001 0.00000 0.00823 0.00715 1.13825 D36 -0.93215 -0.00038 0.00000 -0.00404 -0.00440 -0.93655 D37 -3.01292 -0.00022 0.00000 0.00189 0.00145 -3.01147 D38 1.05556 -0.00200 0.00000 -0.03575 -0.03574 1.01982 D39 -1.00769 -0.00237 0.00000 -0.04802 -0.04729 -1.05498 D40 -3.08846 -0.00220 0.00000 -0.04208 -0.04144 -3.12990 D41 -2.78037 -0.00295 0.00000 -0.01740 -0.01719 -2.79756 D42 -0.97807 0.00169 0.00000 0.04489 0.04504 -0.93302 D43 1.22305 0.00311 0.00000 0.06859 0.06884 1.29189 D44 -0.74765 -0.00293 0.00000 -0.01070 -0.01033 -0.75798 D45 1.05465 0.00171 0.00000 0.05158 0.05190 1.10655 D46 -3.02741 0.00313 0.00000 0.07528 0.07570 -2.95172 D47 1.42303 -0.00236 0.00000 -0.01124 -0.01077 1.41226 D48 -3.05785 0.00228 0.00000 0.05104 0.05147 -3.00639 D49 -0.85673 0.00370 0.00000 0.07474 0.07526 -0.78147 D50 2.20435 0.00168 0.00000 0.04042 0.04075 2.24510 D51 0.13089 0.00352 0.00000 0.07826 0.07779 0.20868 D52 -3.13311 -0.00156 0.00000 -0.01764 -0.01913 3.13095 D53 0.03867 -0.00167 0.00000 -0.02582 -0.02641 0.01226 D54 -0.71686 -0.00012 0.00000 0.02310 0.02266 -0.69420 D55 2.45491 -0.00023 0.00000 0.01492 0.01538 2.47030 D56 0.95253 -0.00024 0.00000 -0.00870 -0.00916 0.94337 D57 -2.15888 -0.00035 0.00000 -0.01688 -0.01644 -2.17532 D58 1.36539 -0.00046 0.00000 -0.06203 -0.06390 1.30149 D59 -1.74602 -0.00056 0.00000 -0.07021 -0.07118 -1.81720 D60 2.82396 -0.00019 0.00000 -0.01240 -0.01299 2.81097 D61 -1.44741 0.00000 0.00000 -0.01064 -0.01125 -1.45866 D62 0.66889 0.00048 0.00000 -0.01270 -0.01239 0.65650 D63 -1.00092 0.00128 0.00000 0.02508 0.02634 -0.97458 D64 1.01089 0.00147 0.00000 0.02684 0.02809 1.03898 D65 3.12720 0.00195 0.00000 0.02478 0.02694 -3.12905 D66 1.02756 0.00022 0.00000 0.00211 0.00079 1.02835 D67 3.03937 0.00041 0.00000 0.00387 0.00253 3.04191 D68 -1.12751 0.00089 0.00000 0.00181 0.00139 -1.12612 D69 0.68806 0.00072 0.00000 0.01127 0.01339 0.70144 D70 2.69987 0.00092 0.00000 0.01303 0.01513 2.71500 D71 -1.46701 0.00139 0.00000 0.01097 0.01399 -1.45302 D72 2.07447 0.00253 0.00000 -0.06262 -0.06249 2.01197 D73 -0.75609 0.00248 0.00000 0.05367 0.05296 -0.70313 D74 1.99952 -0.00122 0.00000 0.10012 0.09954 2.09907 D75 -0.17127 0.00281 0.00000 -0.06547 -0.06608 -0.23736 D76 -3.00183 0.00277 0.00000 0.05082 0.04937 -2.95246 D77 -0.24622 -0.00093 0.00000 0.09727 0.09596 -0.15026 D78 -2.17286 0.00277 0.00000 -0.05971 -0.05886 -2.23172 D79 1.27977 0.00272 0.00000 0.05658 0.05659 1.33636 D80 -2.24780 -0.00098 0.00000 0.10303 0.10318 -2.14462 D81 -1.25863 -0.00088 0.00000 0.11018 0.11118 -1.14745 D82 0.93817 -0.00102 0.00000 0.08192 0.08245 1.02062 D83 0.14273 -0.00070 0.00000 -0.00157 -0.00078 0.14195 D84 2.20356 -0.00019 0.00000 0.01052 0.01052 2.21409 D85 -1.99659 -0.00052 0.00000 0.00652 0.00662 -1.98997 D86 -1.99592 -0.00004 0.00000 -0.00362 -0.00273 -1.99866 D87 0.06491 0.00047 0.00000 0.00847 0.00857 0.07348 D88 2.14794 0.00015 0.00000 0.00447 0.00466 2.15260 D89 2.19897 -0.00026 0.00000 -0.00616 -0.00529 2.19368 D90 -2.02338 0.00025 0.00000 0.00593 0.00602 -2.01736 D91 0.05965 -0.00008 0.00000 0.00193 0.00211 0.06176 D92 2.26111 -0.00108 0.00000 -0.02623 -0.02405 2.23706 D93 1.82316 -0.00172 0.00000 -0.03414 -0.03235 1.79081 D94 0.53301 0.00184 0.00000 0.07022 0.06871 0.60172 D95 -2.78889 0.00250 0.00000 0.01117 0.01233 -2.77656 D96 3.02330 -0.00335 0.00000 -0.00952 -0.01201 3.01129 D97 -0.29860 -0.00269 0.00000 -0.06857 -0.06838 -0.36699 D98 -2.60839 0.00340 0.00000 -0.00495 -0.00298 -2.61136 D99 -2.62386 0.00205 0.00000 -0.06648 -0.06422 -2.68807 D100 2.72589 -0.00284 0.00000 -0.00543 -0.00681 2.71909 D101 2.50678 -0.00314 0.00000 -0.01554 -0.01615 2.49064 D102 -0.59417 -0.00071 0.00000 -0.08998 -0.08968 -0.68385 D103 -0.92852 -0.00165 0.00000 -0.14516 -0.14307 -1.07159 D104 -0.64354 -0.00136 0.00000 -0.10355 -0.10192 -0.74546 D105 -0.97789 -0.00229 0.00000 -0.15873 -0.15531 -1.13320 D106 -3.09506 0.00218 0.00000 -0.10082 -0.10117 3.08695 D107 -2.54630 -0.00184 0.00000 -0.13103 -0.13499 -2.68129 Item Value Threshold Converged? Maximum Force 0.006745 0.000450 NO RMS Force 0.001761 0.000300 NO Maximum Displacement 0.143499 0.001800 NO RMS Displacement 0.027696 0.001200 NO Predicted change in Energy=-5.872327D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.218487 1.153309 -0.954884 2 8 0 0.580463 5.535252 -0.019022 3 6 0 0.835420 4.409078 -0.323691 4 6 0 0.499337 2.087528 -0.733768 5 8 0 -0.101821 3.434223 -0.541885 6 6 0 4.491004 3.683872 -1.322127 7 6 0 3.537031 4.288978 -0.307679 8 6 0 3.980458 1.628248 -0.272604 9 6 0 4.639895 2.366692 -1.343028 10 1 0 4.963118 4.315046 -2.049235 11 1 0 5.185283 1.837580 -2.096439 12 1 0 4.064276 0.553309 -0.252582 13 1 0 3.545913 5.362855 -0.398056 14 6 0 4.023538 2.253367 1.116683 15 1 0 3.248974 1.811621 1.722257 16 1 0 4.985254 1.949987 1.523973 17 6 0 3.886029 3.804039 1.108907 18 1 0 3.084699 4.086459 1.776714 19 1 0 4.800225 4.268988 1.453122 20 6 0 2.165120 3.784939 -0.725210 21 1 0 2.149926 4.095287 -1.785543 22 6 0 1.820348 2.371775 -0.458733 23 1 0 2.673860 1.559208 -0.453543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.551438 0.000000 3 C 3.479822 1.194191 0.000000 4 C 1.198720 3.521966 2.381326 0.000000 5 O 2.320937 2.270070 1.369807 1.487212 0.000000 6 C 5.358911 4.518631 3.858250 4.339111 4.665313 7 C 4.935100 3.221462 2.704327 3.775648 3.745224 8 C 4.280446 5.185455 4.198439 3.541442 4.472030 9 C 5.022632 5.317119 4.436713 4.194442 4.925984 10 H 6.167919 4.981800 4.474845 5.159228 5.357384 11 H 5.565259 6.260415 5.355048 4.886454 5.737540 12 H 4.381243 6.083688 5.029664 3.910774 5.073433 13 H 5.674596 2.994542 2.874368 4.485765 4.128712 14 C 4.847298 4.890333 4.109241 3.983925 4.600418 15 H 4.429870 4.900860 4.093645 3.697118 4.357408 16 H 5.818793 5.885333 5.165473 5.023919 5.687623 17 C 5.304023 3.898216 3.424123 4.220372 4.331838 18 H 5.193847 3.405123 3.094356 4.120963 3.994399 19 H 6.379139 4.645107 4.346995 5.295176 5.357885 20 C 3.558063 2.464434 1.522783 2.378258 2.301224 21 H 3.867119 2.767185 1.990830 2.803885 2.655947 22 C 2.426453 3.426112 2.266919 1.378952 2.197827 23 H 2.963405 4.514427 3.393889 2.255260 3.350804 6 7 8 9 10 6 C 0.000000 7 C 1.518329 0.000000 8 C 2.363841 2.697654 0.000000 9 C 1.325733 2.446107 1.458069 0.000000 10 H 1.072360 2.251093 3.367628 2.097447 0.000000 11 H 2.119050 3.453367 2.195859 1.070063 2.487854 12 H 3.335633 3.773094 1.078388 2.192890 4.264568 13 H 2.136841 1.077710 3.761895 3.326674 2.415112 14 C 2.865775 2.531641 1.524056 2.538290 3.893118 15 H 3.783680 3.215729 2.132642 3.411559 4.840410 16 H 3.369114 3.305023 2.083463 2.917638 4.285068 17 C 2.508060 1.537427 2.579061 2.940454 3.375664 18 H 3.426746 2.142502 3.323385 3.887032 4.268324 19 H 2.853066 2.167136 3.259394 3.385689 3.506445 20 C 2.403386 1.520042 2.855104 2.918499 3.140517 21 H 2.421707 2.036089 3.424341 3.063300 2.834057 22 C 3.098299 2.577884 2.292063 2.954970 4.022810 23 H 2.927567 2.866703 1.320872 2.304020 3.921936 11 12 13 14 15 11 H 0.000000 12 H 2.511139 0.000000 13 H 4.242593 4.839586 0.000000 14 C 3.441901 2.183287 3.491629 0.000000 15 H 4.281635 2.479527 4.146705 1.077872 0.000000 16 H 3.627675 2.440298 4.172957 1.087577 1.753034 17 C 3.978601 3.528834 2.194658 1.556777 2.179855 18 H 4.946839 4.190556 2.563499 2.162703 2.281412 19 H 4.319652 4.154192 2.489318 2.186129 2.918469 20 C 3.846278 3.778042 2.122130 3.031831 3.325480 21 H 3.795693 4.308168 2.341074 3.914844 4.327551 22 C 3.780242 2.895605 3.453667 2.711088 2.666733 23 H 3.013941 1.727852 3.902728 2.183826 2.264635 16 17 18 19 20 16 H 0.000000 17 C 2.195014 0.000000 18 H 2.870628 1.080673 0.000000 19 H 2.327450 1.081857 1.755294 0.000000 20 C 4.047101 2.515130 2.682566 3.453000 0.000000 21 H 4.857396 3.387730 3.682873 4.188460 1.104922 22 C 3.758412 2.962417 3.088033 4.016749 1.478821 23 H 3.066891 2.991634 3.395561 3.936966 2.299239 21 22 23 21 H 0.000000 22 C 2.199895 0.000000 23 H 2.912117 1.178463 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.433327 2.222336 0.030852 2 8 0 -1.914482 -2.296994 -0.117623 3 6 0 -1.596569 -1.155385 0.029864 4 6 0 -1.777290 1.219071 0.033069 5 8 0 -2.466855 -0.098102 -0.003703 6 6 0 2.003085 -0.519013 1.264214 7 6 0 1.096601 -1.218456 0.267024 8 6 0 1.756808 1.364970 -0.142094 9 6 0 2.256415 0.770868 1.092166 10 1 0 2.355894 -1.051683 2.125460 11 1 0 2.774218 1.379562 1.803788 12 1 0 1.929417 2.414018 -0.322718 13 1 0 1.009870 -2.261005 0.525921 14 6 0 1.871701 0.518195 -1.404045 15 1 0 1.192434 0.904449 -2.146481 16 1 0 2.887238 0.686120 -1.755199 17 6 0 1.608096 -0.997505 -1.165888 18 1 0 0.848738 -1.332405 -1.858039 19 1 0 2.508236 -1.572194 -1.338788 20 6 0 -0.261235 -0.562963 0.459736 21 1 0 -0.395559 -0.692815 1.548748 22 6 0 -0.464692 0.806708 -0.059415 23 1 0 0.449311 1.549096 -0.106684 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2689655 0.7308566 0.5693168 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 804.6612191913 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 4.08D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\final project\Dielsalder_react_prod_ENDO_Qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.001996 -0.001351 -0.001117 Ang= -0.30 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.498994190 A.U. after 15 cycles NFock= 15 Conv=0.10D-07 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001926639 0.001889982 -0.000417423 2 8 0.000844693 -0.002697643 0.002384490 3 6 0.000930029 0.002030251 0.004657877 4 6 -0.013869857 -0.001617182 0.005657120 5 8 -0.001333742 -0.001914634 -0.002227375 6 6 0.000175250 0.001659247 -0.000086271 7 6 -0.002846753 0.004195190 0.011691165 8 6 0.009720734 -0.003763159 0.009221599 9 6 -0.001027225 -0.000450721 0.000876186 10 1 -0.000134801 -0.000075065 -0.000091948 11 1 0.000509391 0.000091117 0.000174196 12 1 0.001289191 -0.000796160 -0.004462389 13 1 0.000840926 0.003201038 0.005201314 14 6 0.003093639 -0.001057315 0.002156705 15 1 0.000438651 -0.000985381 0.000220961 16 1 0.000316831 0.001474476 0.000513858 17 6 0.000270568 -0.003405932 -0.001547054 18 1 0.000639765 0.001218065 0.000325940 19 1 0.000324733 -0.000536779 -0.000396122 20 6 -0.001491931 0.010447902 -0.023877175 21 1 -0.002103577 -0.015701121 -0.006303032 22 6 0.021898508 0.003832975 0.004186246 23 1 -0.020411664 0.002960850 -0.007858867 ------------------------------------------------------------------- Cartesian Forces: Max 0.023877175 RMS 0.006271020 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010085499 RMS 0.001701543 Search for a saddle point. Step number 34 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 33 34 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00975 -0.00123 0.00163 0.00650 0.00915 Eigenvalues --- 0.01019 0.01100 0.01251 0.01513 0.01619 Eigenvalues --- 0.01935 0.02527 0.02575 0.02668 0.03012 Eigenvalues --- 0.03172 0.03404 0.03661 0.03951 0.04008 Eigenvalues --- 0.04117 0.04396 0.04754 0.05369 0.06133 Eigenvalues --- 0.06363 0.07448 0.07888 0.07970 0.08608 Eigenvalues --- 0.10723 0.11956 0.12083 0.12349 0.12858 Eigenvalues --- 0.14010 0.14809 0.16288 0.17625 0.18636 Eigenvalues --- 0.21538 0.22171 0.23577 0.23911 0.24394 Eigenvalues --- 0.25138 0.25223 0.26849 0.28022 0.29326 Eigenvalues --- 0.29637 0.30013 0.30701 0.30722 0.31371 Eigenvalues --- 0.33267 0.34504 0.35594 0.35644 0.43879 Eigenvalues --- 0.55391 0.85429 0.866661000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: A59 R18 D106 D75 D81 1 0.24109 -0.24024 -0.23300 -0.20055 0.20027 A58 D80 D96 D72 D74 1 0.19640 0.18943 0.18356 -0.18112 0.17834 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00118 0.00834 -0.01466 -0.00975 2 R2 -0.00148 -0.00193 0.01109 -0.00123 3 R3 0.00072 0.00923 0.00306 0.00163 4 R4 0.00911 -0.00781 -0.00248 0.00650 5 R5 0.01188 0.02344 -0.00285 0.00915 6 R6 -0.00141 -0.03271 -0.00475 0.01019 7 R7 -0.00261 0.00781 0.00263 0.01100 8 R8 -0.00797 0.01643 -0.00267 0.01251 9 R9 -0.00134 0.00001 -0.00089 0.01513 10 R10 -0.02727 0.00206 -0.00073 0.01619 11 R11 0.01316 -0.01114 -0.00004 0.01935 12 R12 -0.11254 0.06791 0.00126 0.02527 13 R13 -0.19573 -0.05989 -0.00088 0.02575 14 R14 -0.00654 -0.00172 0.00026 0.02668 15 R15 -0.00418 -0.00514 -0.00008 0.03012 16 R16 -0.03275 -0.00230 -0.00034 0.03172 17 R17 -0.14724 0.09608 -0.00018 0.03404 18 R18 -0.17245 -0.24024 0.00074 0.03661 19 R19 -0.00149 -0.00048 -0.00073 0.03951 20 R20 -0.20907 -0.10116 -0.00013 0.04008 21 R21 -0.08104 -0.05538 -0.00014 0.04117 22 R22 -0.00265 -0.00082 -0.00002 0.04396 23 R23 -0.00203 -0.00033 0.00141 0.04754 24 R24 -0.01951 -0.02137 -0.00112 0.05369 25 R25 -0.00247 -0.00183 0.00046 0.06133 26 R26 -0.00241 0.00126 0.00175 0.06363 27 R27 0.00772 0.00244 0.00133 0.07448 28 R28 0.00411 -0.00618 -0.00026 0.07888 29 R29 0.02192 0.14787 0.00034 0.07970 30 A1 0.00526 0.00366 -0.00034 0.08608 31 A2 -0.00592 0.00619 -0.00127 0.10723 32 A3 0.00317 -0.00899 0.00207 0.11956 33 A4 0.00191 0.00091 0.00421 0.12083 34 A5 -0.00037 0.01461 0.00021 0.12349 35 A6 0.00114 -0.01645 0.00231 0.12858 36 A7 -0.00308 0.01212 0.00322 0.14010 37 A8 -0.01102 0.00458 -0.00143 0.14809 38 A9 0.00730 -0.00383 -0.00285 0.16288 39 A10 0.00338 0.00139 -0.00323 0.17625 40 A11 -0.02326 -0.00355 -0.00386 0.18636 41 A12 0.00370 0.00609 0.00099 0.21538 42 A13 0.12679 0.02587 0.00200 0.22171 43 A14 0.09022 0.00980 0.00079 0.23577 44 A15 0.01448 -0.01026 -0.00436 0.23911 45 A16 0.06276 0.00289 -0.00169 0.24394 46 A17 -0.17541 -0.01838 -0.00299 0.25138 47 A18 -0.13322 0.00206 0.00186 0.25223 48 A19 -0.01423 0.01556 0.00251 0.26849 49 A20 0.04571 0.01046 0.00176 0.28022 50 A21 0.11968 -0.00877 -0.00102 0.29326 51 A22 0.16002 0.02990 -0.00036 0.29637 52 A23 -0.02672 -0.03111 0.00030 0.30013 53 A24 -0.02235 0.01024 0.00068 0.30701 54 A25 -0.11383 0.00459 0.00118 0.30722 55 A26 -0.14356 -0.08586 0.00221 0.31371 56 A27 -0.01087 -0.01080 0.00352 0.33267 57 A28 0.00443 0.00548 -0.00188 0.34504 58 A29 0.00628 0.00531 0.00025 0.35594 59 A30 0.01972 0.00318 -0.00007 0.35644 60 A31 -0.00211 -0.02319 0.00046 0.43879 61 A32 -0.03043 0.01505 0.00044 0.55391 62 A33 -0.00494 0.00121 -0.00029 0.85429 63 A34 0.00441 -0.00034 -0.00206 0.86666 64 A35 0.01409 0.00268 0.000001000.00000 65 A36 0.01322 -0.00799 0.000001000.00000 66 A37 -0.01397 -0.00251 0.000001000.00000 67 A38 0.00677 0.00652 0.000001000.00000 68 A39 -0.00610 -0.00914 0.000001000.00000 69 A40 -0.00332 0.00892 0.000001000.00000 70 A41 0.00282 0.00390 0.000001000.00000 71 A42 0.08496 0.12655 0.000001000.00000 72 A43 -0.04204 -0.06741 0.000001000.00000 73 A44 -0.00161 0.01130 0.000001000.00000 74 A45 -0.06903 -0.07765 0.000001000.00000 75 A46 0.04948 0.02003 0.000001000.00000 76 A47 -0.04365 -0.05611 0.000001000.00000 77 A48 -0.05760 -0.04853 0.000001000.00000 78 A49 0.02651 0.05798 0.000001000.00000 79 A50 0.01888 0.05454 0.000001000.00000 80 A51 -0.02879 -0.04656 0.000001000.00000 81 A52 0.00367 0.02462 0.000001000.00000 82 A53 -0.00975 0.10170 0.000001000.00000 83 A54 -0.02171 -0.00501 0.000001000.00000 84 A55 -0.01295 -0.14014 0.000001000.00000 85 A56 -0.00608 0.12632 0.000001000.00000 86 A57 -0.07312 0.06275 0.000001000.00000 87 A58 -0.00782 0.19640 0.000001000.00000 88 A59 0.05368 0.24109 0.000001000.00000 89 D1 0.01732 -0.03637 0.000001000.00000 90 D2 -0.00179 -0.04346 0.000001000.00000 91 D3 -0.16557 -0.11514 0.000001000.00000 92 D4 -0.07528 -0.00913 0.000001000.00000 93 D5 -0.01769 0.03940 0.000001000.00000 94 D6 -0.14390 -0.10787 0.000001000.00000 95 D7 -0.05361 -0.00186 0.000001000.00000 96 D8 0.00399 0.04667 0.000001000.00000 97 D9 0.02097 0.01485 0.000001000.00000 98 D10 -0.00121 0.02176 0.000001000.00000 99 D11 0.17717 0.12583 0.000001000.00000 100 D12 -0.02773 0.01739 0.000001000.00000 101 D13 0.04539 -0.04536 0.000001000.00000 102 D14 0.20788 0.11422 0.000001000.00000 103 D15 0.00298 0.00578 0.000001000.00000 104 D16 0.07610 -0.05697 0.000001000.00000 105 D17 -0.01097 -0.02815 0.000001000.00000 106 D18 -0.01565 -0.01684 0.000001000.00000 107 D19 0.11729 -0.01292 0.000001000.00000 108 D20 0.08726 -0.02627 0.000001000.00000 109 D21 -0.01515 -0.00021 0.000001000.00000 110 D22 -0.01983 0.01111 0.000001000.00000 111 D23 0.11311 0.01503 0.000001000.00000 112 D24 0.08308 0.00167 0.000001000.00000 113 D25 0.00206 0.02257 0.000001000.00000 114 D26 -0.00583 0.02256 0.000001000.00000 115 D27 0.00615 -0.00569 0.000001000.00000 116 D28 -0.00174 -0.00570 0.000001000.00000 117 D29 -0.01435 -0.01800 0.000001000.00000 118 D30 -0.00632 -0.00077 0.000001000.00000 119 D31 -0.00521 -0.00783 0.000001000.00000 120 D32 0.00277 -0.01056 0.000001000.00000 121 D33 0.01080 0.00666 0.000001000.00000 122 D34 0.01191 -0.00040 0.000001000.00000 123 D35 0.03944 0.00636 0.000001000.00000 124 D36 0.04747 0.02358 0.000001000.00000 125 D37 0.04858 0.01653 0.000001000.00000 126 D38 0.04710 0.01085 0.000001000.00000 127 D39 0.05513 0.02807 0.000001000.00000 128 D40 0.05624 0.02101 0.000001000.00000 129 D41 0.06921 0.10052 0.000001000.00000 130 D42 -0.00559 0.00304 0.000001000.00000 131 D43 -0.09107 -0.09352 0.000001000.00000 132 D44 0.13511 0.11078 0.000001000.00000 133 D45 0.06031 0.01330 0.000001000.00000 134 D46 -0.02517 -0.08326 0.000001000.00000 135 D47 0.08049 0.08775 0.000001000.00000 136 D48 0.00569 -0.00974 0.000001000.00000 137 D49 -0.07979 -0.10630 0.000001000.00000 138 D50 0.04677 0.01239 0.000001000.00000 139 D51 -0.01388 -0.01312 0.000001000.00000 140 D52 -0.00274 0.03147 0.000001000.00000 141 D53 0.00480 0.03147 0.000001000.00000 142 D54 -0.00537 0.01199 0.000001000.00000 143 D55 0.00218 0.01199 0.000001000.00000 144 D56 -0.06278 0.01523 0.000001000.00000 145 D57 -0.05523 0.01523 0.000001000.00000 146 D58 -0.04463 -0.07103 0.000001000.00000 147 D59 -0.03708 -0.07103 0.000001000.00000 148 D60 -0.01688 -0.02736 0.000001000.00000 149 D61 -0.01474 -0.03617 0.000001000.00000 150 D62 -0.01614 -0.03984 0.000001000.00000 151 D63 -0.01671 -0.02899 0.000001000.00000 152 D64 -0.01457 -0.03780 0.000001000.00000 153 D65 -0.01596 -0.04147 0.000001000.00000 154 D66 -0.09685 -0.02064 0.000001000.00000 155 D67 -0.09471 -0.02945 0.000001000.00000 156 D68 -0.09610 -0.03312 0.000001000.00000 157 D69 -0.13740 -0.01006 0.000001000.00000 158 D70 -0.13525 -0.01888 0.000001000.00000 159 D71 -0.13665 -0.02255 0.000001000.00000 160 D72 -0.14922 -0.18112 0.000001000.00000 161 D73 0.03608 -0.08704 0.000001000.00000 162 D74 0.11478 0.17834 0.000001000.00000 163 D75 -0.20430 -0.20055 0.000001000.00000 164 D76 -0.01900 -0.10647 0.000001000.00000 165 D77 0.05970 0.15891 0.000001000.00000 166 D78 -0.11876 -0.17003 0.000001000.00000 167 D79 0.06654 -0.07594 0.000001000.00000 168 D80 0.14524 0.18943 0.000001000.00000 169 D81 0.06064 0.20027 0.000001000.00000 170 D82 0.10562 0.17510 0.000001000.00000 171 D83 0.02688 0.04423 0.000001000.00000 172 D84 0.01402 0.03104 0.000001000.00000 173 D85 0.01170 0.03550 0.000001000.00000 174 D86 0.01967 0.02947 0.000001000.00000 175 D87 0.00682 0.01628 0.000001000.00000 176 D88 0.00450 0.02074 0.000001000.00000 177 D89 0.01386 0.02644 0.000001000.00000 178 D90 0.00100 0.01325 0.000001000.00000 179 D91 -0.00132 0.01770 0.000001000.00000 180 D92 0.05491 0.08791 0.000001000.00000 181 D93 0.05230 0.09096 0.000001000.00000 182 D94 -0.00490 -0.02117 0.000001000.00000 183 D95 -0.11494 -0.09188 0.000001000.00000 184 D96 0.15309 0.18356 0.000001000.00000 185 D97 0.04305 0.11285 0.000001000.00000 186 D98 -0.15212 -0.16884 0.000001000.00000 187 D99 -0.16215 -0.16636 0.000001000.00000 188 D100 0.07405 0.12653 0.000001000.00000 189 D101 0.07374 0.13136 0.000001000.00000 190 D102 -0.02404 -0.05508 0.000001000.00000 191 D103 -0.05832 -0.07922 0.000001000.00000 192 D104 -0.01890 -0.04732 0.000001000.00000 193 D105 -0.05319 -0.07147 0.000001000.00000 194 D106 -0.16758 -0.23300 0.000001000.00000 195 D107 -0.17824 -0.04137 0.000001000.00000 RFO step: Lambda0=1.057506222D-02 Lambda=-1.36566844D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.539 Iteration 1 RMS(Cart)= 0.02746415 RMS(Int)= 0.00729984 Iteration 2 RMS(Cart)= 0.00207123 RMS(Int)= 0.00147600 Iteration 3 RMS(Cart)= 0.00026547 RMS(Int)= 0.00142511 Iteration 4 RMS(Cart)= 0.00000064 RMS(Int)= 0.00142511 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26525 -0.00255 0.00000 -0.00551 -0.00551 2.25974 R2 2.25669 -0.00212 0.00000 -0.00544 -0.00544 2.25125 R3 2.58856 0.00194 0.00000 0.01096 0.01055 2.59911 R4 2.87764 0.00133 0.00000 -0.00591 -0.00542 2.87223 R5 2.81042 -0.00179 0.00000 -0.00190 -0.00240 2.80802 R6 2.60584 0.01009 0.00000 0.05525 0.05553 2.66137 R7 2.86923 -0.00023 0.00000 0.00205 0.00328 2.87250 R8 2.50527 0.00059 0.00000 0.01086 0.01170 2.51698 R9 2.02647 -0.00004 0.00000 0.00011 0.00011 2.02658 R10 2.03658 0.00016 0.00000 0.00244 0.00277 2.03935 R11 2.90532 0.00096 0.00000 -0.00257 -0.00351 2.90181 R12 2.87246 0.00148 0.00000 0.02657 0.02627 2.89873 R13 3.84765 0.00291 0.00000 0.04422 0.04391 3.89156 R14 2.75535 -0.00087 0.00000 -0.01202 -0.01249 2.74286 R15 2.03786 -0.00043 0.00000 -0.00589 -0.00409 2.03377 R16 2.88005 0.00255 0.00000 0.01032 0.01050 2.89055 R17 4.33137 0.00020 0.00000 0.11101 0.10790 4.43927 R18 2.49609 0.00722 0.00000 0.02627 0.02615 2.52223 R19 2.02213 0.00009 0.00000 0.00059 0.00059 2.02272 R20 3.26517 0.00486 0.00000 0.06436 0.06547 3.33064 R21 4.42399 0.00501 0.00000 0.13431 0.13421 4.55820 R22 2.03688 0.00021 0.00000 0.00020 0.00020 2.03708 R23 2.05522 0.00006 0.00000 0.00012 0.00012 2.05534 R24 2.94188 0.00145 0.00000 -0.00323 -0.00428 2.93760 R25 2.04218 0.00005 0.00000 -0.00091 -0.00091 2.04126 R26 2.04441 -0.00008 0.00000 0.00029 0.00029 2.04470 R27 2.08800 -0.00372 0.00000 -0.00169 0.00058 2.08858 R28 2.79457 -0.00064 0.00000 0.00013 0.00068 2.79524 R29 2.22697 -0.00601 0.00000 -0.01006 -0.00843 2.21854 A1 2.17208 -0.00073 0.00000 0.00087 0.00047 2.17255 A2 2.26558 -0.00057 0.00000 0.00729 0.00700 2.27258 A3 1.83772 0.00136 0.00000 -0.00442 -0.00416 1.83356 A4 2.07997 0.00035 0.00000 0.00607 0.00582 2.08579 A5 2.45137 -0.00028 0.00000 -0.00259 -0.00302 2.44834 A6 1.74654 -0.00007 0.00000 -0.00214 -0.00145 1.74509 A7 1.96970 -0.00029 0.00000 0.00412 0.00376 1.97347 A8 2.06810 0.00002 0.00000 0.00512 0.00567 2.07377 A9 2.08871 -0.00001 0.00000 -0.00146 -0.00169 2.08702 A10 2.12310 -0.00006 0.00000 -0.00335 -0.00367 2.11943 A11 1.91337 0.00066 0.00000 0.01593 0.01636 1.92972 A12 1.92547 -0.00042 0.00000 -0.00261 -0.00306 1.92242 A13 1.82492 -0.00094 0.00000 0.00312 0.00265 1.82757 A14 1.47583 -0.00042 0.00000 -0.02602 -0.02559 1.45023 A15 1.97110 -0.00043 0.00000 -0.01959 -0.01967 1.95143 A16 1.89106 -0.00061 0.00000 0.00109 0.00111 1.89217 A17 1.93198 0.00170 0.00000 0.00412 0.00455 1.93652 A18 2.48721 -0.00042 0.00000 -0.01436 -0.01563 2.47158 A19 2.07523 0.00052 0.00000 0.02286 0.02369 2.09892 A20 2.03611 -0.00023 0.00000 -0.00104 -0.00150 2.03462 A21 1.77453 -0.00042 0.00000 -0.01133 -0.01038 1.76414 A22 1.95334 -0.00118 0.00000 0.00186 -0.00273 1.95062 A23 1.97114 0.00041 0.00000 0.00620 0.00523 1.97637 A24 1.98026 -0.00107 0.00000 -0.01528 -0.01675 1.96351 A25 1.53840 0.00045 0.00000 -0.02005 -0.02029 1.51811 A26 1.74596 0.00059 0.00000 -0.07472 -0.07244 1.67352 A27 2.02731 0.00036 0.00000 0.00641 0.00546 2.03277 A28 2.16472 -0.00032 0.00000 -0.00584 -0.00537 2.15936 A29 2.09091 -0.00005 0.00000 -0.00060 -0.00014 2.09077 A30 1.90047 -0.00003 0.00000 -0.00485 -0.00477 1.89569 A31 1.82550 0.00116 0.00000 0.00219 0.00148 1.82698 A32 1.98396 -0.00101 0.00000 0.00620 0.00721 1.99117 A33 1.88675 -0.00024 0.00000 0.00178 0.00195 1.88870 A34 1.92576 -0.00015 0.00000 -0.00458 -0.00538 1.92038 A35 1.93674 0.00036 0.00000 -0.00058 -0.00035 1.93639 A36 1.91648 0.00042 0.00000 0.00646 0.00592 1.92239 A37 1.89508 -0.00014 0.00000 0.00210 0.00186 1.89694 A38 1.92775 -0.00022 0.00000 -0.00938 -0.00885 1.91891 A39 1.89940 -0.00006 0.00000 -0.00135 -0.00131 1.89809 A40 1.93035 0.00005 0.00000 0.00349 0.00377 1.93412 A41 1.89406 -0.00006 0.00000 -0.00134 -0.00144 1.89263 A42 2.18924 -0.00168 0.00000 0.02334 0.02282 2.21206 A43 1.69704 0.00183 0.00000 0.00681 0.00738 1.70441 A44 1.71184 -0.00020 0.00000 0.01376 0.01386 1.72570 A45 1.75470 0.00273 0.00000 0.01494 0.01389 1.76860 A46 2.06894 -0.00158 0.00000 -0.00691 -0.00729 2.06165 A47 3.40888 0.00163 0.00000 0.02058 0.02124 3.43011 A48 2.05340 -0.00024 0.00000 -0.05883 -0.05927 1.99413 A49 0.82414 -0.00081 0.00000 -0.00543 -0.00530 0.81884 A50 1.13197 -0.00175 0.00000 -0.04402 -0.04419 1.08779 A51 2.59090 0.00095 0.00000 -0.00286 -0.00737 2.58352 A52 1.96534 -0.00183 0.00000 -0.02644 -0.02706 1.93828 A53 2.15624 -0.00093 0.00000 0.05331 0.05540 2.21165 A54 1.67589 0.00095 0.00000 -0.00279 -0.00234 1.67355 A55 0.43565 0.00180 0.00000 -0.05115 -0.05226 0.38340 A56 4.12158 -0.00275 0.00000 0.02687 0.02834 4.14993 A57 2.72377 -0.00131 0.00000 -0.03537 -0.04253 2.68125 A58 2.31992 -0.00110 0.00000 0.10193 0.10300 2.42292 A59 2.96668 -0.00247 0.00000 0.10151 0.10148 3.06815 D1 -3.01136 0.00142 0.00000 0.02678 0.02607 -2.98529 D2 0.25291 0.00102 0.00000 -0.00297 -0.00382 0.24909 D3 0.45845 0.00146 0.00000 -0.07473 -0.07518 0.38327 D4 -1.43444 -0.00287 0.00000 -0.10795 -0.10829 -1.54273 D5 2.79534 -0.00262 0.00000 -0.04912 -0.04902 2.74632 D6 -2.81489 0.00189 0.00000 -0.04348 -0.04362 -2.85850 D7 1.57541 -0.00244 0.00000 -0.07670 -0.07673 1.49868 D8 -0.47799 -0.00220 0.00000 -0.01787 -0.01746 -0.49545 D9 -3.12048 -0.00021 0.00000 0.02718 0.02857 -3.09191 D10 0.10963 -0.00025 0.00000 0.01634 0.01680 0.12643 D11 0.12481 -0.00106 0.00000 0.10853 0.10408 0.22889 D12 2.80452 -0.00086 0.00000 -0.03513 -0.03598 2.76854 D13 0.08075 0.00045 0.00000 0.00024 0.00654 0.08729 D14 -3.13832 -0.00094 0.00000 0.12424 0.12101 -3.01731 D15 -0.45860 -0.00074 0.00000 -0.01942 -0.01905 -0.47766 D16 3.10081 0.00057 0.00000 0.01595 0.02347 3.12428 D17 3.11535 0.00041 0.00000 -0.02705 -0.02706 3.08829 D18 0.93406 0.00078 0.00000 -0.01148 -0.01130 0.92276 D19 -1.14371 -0.00048 0.00000 -0.01679 -0.01662 -1.16033 D20 -1.58885 0.00161 0.00000 0.01872 0.01923 -1.56962 D21 -0.11160 -0.00026 0.00000 -0.02316 -0.02316 -0.13476 D22 -2.29289 0.00012 0.00000 -0.00759 -0.00740 -2.30029 D23 1.91253 -0.00114 0.00000 -0.01290 -0.01272 1.89981 D24 1.46739 0.00095 0.00000 0.02261 0.02313 1.49053 D25 -0.12079 -0.00053 0.00000 -0.00148 -0.00086 -0.12165 D26 2.99682 -0.00085 0.00000 -0.00333 -0.00306 2.99375 D27 3.10792 0.00014 0.00000 -0.00556 -0.00495 3.10297 D28 -0.05766 -0.00018 0.00000 -0.00741 -0.00716 -0.06481 D29 -0.87313 0.00002 0.00000 0.00803 0.00763 -0.86551 D30 -2.94793 -0.00007 0.00000 0.00465 0.00463 -2.94330 D31 1.26033 0.00022 0.00000 0.01053 0.01043 1.27077 D32 -3.02111 -0.00022 0.00000 0.00330 0.00268 -3.01843 D33 1.18728 -0.00031 0.00000 -0.00008 -0.00032 1.18696 D34 -0.88764 -0.00002 0.00000 0.00580 0.00548 -0.88216 D35 1.13825 -0.00037 0.00000 0.01270 0.01171 1.14997 D36 -0.93655 -0.00046 0.00000 0.00932 0.00872 -0.92783 D37 -3.01147 -0.00017 0.00000 0.01520 0.01452 -2.99695 D38 1.01982 -0.00172 0.00000 -0.05558 -0.05487 0.96495 D39 -1.05498 -0.00180 0.00000 -0.05896 -0.05786 -1.11284 D40 -3.12990 -0.00152 0.00000 -0.05308 -0.05206 3.10123 D41 -2.79756 -0.00201 0.00000 0.05312 0.05272 -2.74484 D42 -0.93302 0.00185 0.00000 0.08344 0.08384 -0.84919 D43 1.29189 0.00231 0.00000 0.01087 0.01034 1.30223 D44 -0.75798 -0.00200 0.00000 0.07349 0.07345 -0.68453 D45 1.10655 0.00186 0.00000 0.10381 0.10456 1.21112 D46 -2.95172 0.00232 0.00000 0.03124 0.03106 -2.92065 D47 1.41226 -0.00184 0.00000 0.05234 0.05251 1.46477 D48 -3.00639 0.00203 0.00000 0.08266 0.08362 -2.92277 D49 -0.78147 0.00248 0.00000 0.01009 0.01012 -0.77135 D50 2.24510 0.00136 0.00000 0.07528 0.07606 2.32116 D51 0.20868 0.00290 0.00000 0.12439 0.12387 0.33255 D52 3.13095 -0.00169 0.00000 -0.02492 -0.02590 3.10505 D53 0.01226 -0.00138 0.00000 -0.02307 -0.02370 -0.01144 D54 -0.69420 -0.00052 0.00000 0.01876 0.01843 -0.67577 D55 2.47030 -0.00021 0.00000 0.02061 0.02062 2.49092 D56 0.94337 -0.00028 0.00000 -0.01029 -0.01039 0.93298 D57 -2.17532 0.00004 0.00000 -0.00844 -0.00820 -2.18352 D58 1.30149 -0.00078 0.00000 -0.07798 -0.07741 1.22408 D59 -1.81720 -0.00046 0.00000 -0.07613 -0.07522 -1.89241 D60 2.81097 -0.00005 0.00000 -0.02577 -0.02584 2.78513 D61 -1.45866 0.00024 0.00000 -0.02482 -0.02500 -1.48366 D62 0.65650 0.00088 0.00000 -0.02053 -0.02029 0.63621 D63 -0.97458 0.00112 0.00000 0.02199 0.02278 -0.95180 D64 1.03898 0.00141 0.00000 0.02294 0.02362 1.06259 D65 -3.12905 0.00205 0.00000 0.02722 0.02833 -3.10071 D66 1.02835 0.00021 0.00000 -0.00284 -0.00392 1.02443 D67 3.04191 0.00049 0.00000 -0.00188 -0.00308 3.03882 D68 -1.12612 0.00114 0.00000 0.00240 0.00163 -1.12449 D69 0.70144 0.00111 0.00000 0.02408 0.02551 0.72695 D70 2.71500 0.00140 0.00000 0.02503 0.02634 2.74134 D71 -1.45302 0.00204 0.00000 0.02931 0.03106 -1.42197 D72 2.01197 0.00182 0.00000 -0.12388 -0.12195 1.89002 D73 -0.70313 0.00202 0.00000 0.01212 0.01163 -0.69151 D74 2.09907 -0.00147 0.00000 0.09710 0.09818 2.19724 D75 -0.23736 0.00213 0.00000 -0.13489 -0.13388 -0.37124 D76 -2.95246 0.00234 0.00000 0.00111 -0.00030 -2.95276 D77 -0.15026 -0.00115 0.00000 0.08609 0.08625 -0.06401 D78 -2.23172 0.00165 0.00000 -0.13003 -0.12817 -2.35989 D79 1.33636 0.00185 0.00000 0.00597 0.00541 1.34177 D80 -2.14462 -0.00164 0.00000 0.09095 0.09196 -2.05266 D81 -1.14745 -0.00104 0.00000 0.11890 0.11991 -1.02754 D82 1.02062 -0.00153 0.00000 0.07322 0.07583 1.09645 D83 0.14195 -0.00062 0.00000 0.00890 0.00963 0.15158 D84 2.21409 -0.00058 0.00000 0.01443 0.01459 2.22868 D85 -1.98997 -0.00066 0.00000 0.01404 0.01427 -1.97570 D86 -1.99866 0.00027 0.00000 0.01424 0.01478 -1.98388 D87 0.07348 0.00031 0.00000 0.01977 0.01974 0.09322 D88 2.15260 0.00023 0.00000 0.01938 0.01943 2.17203 D89 2.19368 0.00044 0.00000 0.01539 0.01608 2.20976 D90 -2.01736 0.00048 0.00000 0.02092 0.02104 -1.99633 D91 0.06176 0.00040 0.00000 0.02053 0.02072 0.08248 D92 2.23706 -0.00033 0.00000 0.03169 0.03154 2.26860 D93 1.79081 -0.00076 0.00000 0.01106 0.01253 1.80334 D94 0.60172 0.00075 0.00000 0.02124 0.02039 0.62211 D95 -2.77656 0.00119 0.00000 -0.04943 -0.04913 -2.82569 D96 3.01129 -0.00309 0.00000 0.06168 0.06043 3.07172 D97 -0.36699 -0.00265 0.00000 -0.00899 -0.00910 -0.37608 D98 -2.61136 0.00178 0.00000 -0.08422 -0.08240 -2.69377 D99 -2.68807 0.00093 0.00000 -0.11431 -0.11230 -2.80038 D100 2.71909 -0.00212 0.00000 0.02630 0.02424 2.74333 D101 2.49064 -0.00231 0.00000 0.01530 0.01419 2.50483 D102 -0.68385 -0.00034 0.00000 -0.08207 -0.08164 -0.76549 D103 -1.07159 -0.00038 0.00000 -0.11529 -0.11374 -1.18534 D104 -0.74546 -0.00091 0.00000 -0.09638 -0.09464 -0.84010 D105 -1.13320 -0.00095 0.00000 -0.12961 -0.12674 -1.25994 D106 3.08695 0.00218 0.00000 -0.14060 -0.14650 2.94046 D107 -2.68129 -0.00211 0.00000 -0.14635 -0.14725 -2.82853 Item Value Threshold Converged? Maximum Force 0.010085 0.000450 NO RMS Force 0.001702 0.000300 NO Maximum Displacement 0.152650 0.001800 NO RMS Displacement 0.029326 0.001200 NO Predicted change in Energy=-2.560564D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.246228 1.177489 -1.035044 2 8 0 0.554958 5.546589 -0.031892 3 6 0 0.810624 4.426943 -0.348518 4 6 0 0.462907 2.101500 -0.764351 5 8 0 -0.129354 3.453882 -0.596076 6 6 0 4.477500 3.681414 -1.323625 7 6 0 3.536383 4.286054 -0.294401 8 6 0 4.016876 1.612516 -0.269309 9 6 0 4.641496 2.359804 -1.345482 10 1 0 4.933614 4.313847 -2.059879 11 1 0 5.177679 1.840149 -2.112407 12 1 0 4.082083 0.538525 -0.245790 13 1 0 3.544452 5.363208 -0.359952 14 6 0 4.058208 2.250210 1.120423 15 1 0 3.284241 1.806727 1.725678 16 1 0 5.021425 1.955206 1.530481 17 6 0 3.907599 3.797392 1.113216 18 1 0 3.116153 4.072429 1.794962 19 1 0 4.822131 4.274289 1.440244 20 6 0 2.143677 3.786422 -0.699016 21 1 0 2.136813 4.014508 -1.780429 22 6 0 1.800030 2.375557 -0.417352 23 1 0 2.686599 1.606976 -0.377849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.553817 0.000000 3 C 3.485285 1.191312 0.000000 4 C 1.195803 3.523295 2.387783 0.000000 5 O 2.321275 2.272886 1.375389 1.485942 0.000000 6 C 5.354113 4.531423 3.866863 4.350388 4.669498 7 C 4.951754 3.247577 2.729934 3.799918 3.771094 8 C 4.353119 5.245777 4.267004 3.621445 4.548475 9 C 5.038262 5.346112 4.465712 4.226706 4.951730 10 H 6.141481 4.980464 4.465489 5.153649 5.340029 11 H 5.569433 6.279792 5.373451 4.910665 5.750478 12 H 4.445837 6.129198 5.082597 3.976208 5.134024 13 H 5.687289 3.013027 2.889730 4.505352 4.147064 14 C 4.932032 4.946383 4.176452 4.062102 4.683041 15 H 4.525675 4.952233 4.157716 3.774528 4.444805 16 H 5.910578 5.940402 5.231727 5.105658 5.770512 17 C 5.360335 3.951097 3.481990 4.274016 4.397349 18 H 5.262625 3.474229 3.167909 4.180234 4.078355 19 H 6.434709 4.689851 4.394902 5.346408 5.416353 20 C 3.554025 2.463183 1.519916 2.380802 2.299533 21 H 3.779306 2.811925 1.994805 2.737512 2.617729 22 C 2.450322 3.428445 2.278563 1.408337 2.217487 23 H 3.036089 4.492676 3.387087 2.310572 3.374652 6 7 8 9 10 6 C 0.000000 7 C 1.520064 0.000000 8 C 2.367297 2.716489 0.000000 9 C 1.331926 2.456927 1.451461 0.000000 10 H 1.072419 2.251653 3.368047 2.100948 0.000000 11 H 2.121953 3.461423 2.190044 1.070377 2.486264 12 H 3.346018 3.787364 1.076226 2.199846 4.274235 13 H 2.151203 1.079177 3.781414 3.345925 2.433245 14 C 2.863131 2.533513 1.529613 2.536321 3.890919 15 H 3.773137 3.208014 2.134114 3.402948 4.830789 16 H 3.379581 3.311857 2.089450 2.929029 4.296695 17 C 2.505281 1.535570 2.587856 2.941167 3.374606 18 H 3.425163 2.141883 3.335219 3.888720 4.268635 19 H 2.847673 2.159231 3.264360 3.384990 3.502122 20 C 2.418242 1.533941 2.901618 2.948264 3.148631 21 H 2.407995 2.059324 3.404069 3.033260 2.826623 22 C 3.113750 2.584577 2.349160 2.989248 4.034131 23 H 2.899157 2.811860 1.334709 2.307528 3.899417 11 12 13 14 15 11 H 0.000000 12 H 2.525632 0.000000 13 H 4.260337 4.855888 0.000000 14 C 3.445657 2.190200 3.485142 0.000000 15 H 4.279850 2.476201 4.131116 1.077978 0.000000 16 H 3.648052 2.458554 4.167693 1.087641 1.754411 17 C 3.981023 3.535189 2.180339 1.554512 2.174036 18 H 4.949797 4.193587 2.548177 2.159387 2.272985 19 H 4.321202 4.164891 2.461486 2.186952 2.921548 20 C 3.871798 3.809418 2.136209 3.055443 3.331549 21 H 3.752987 4.268682 2.412094 3.901211 4.299264 22 C 3.816855 2.934601 3.460111 2.734928 2.668151 23 H 3.044427 1.762499 3.852988 2.130700 2.195883 16 17 18 19 20 16 H 0.000000 17 C 2.192799 0.000000 18 H 2.860533 1.080190 0.000000 19 H 2.329380 1.082010 1.754119 0.000000 20 C 4.074978 2.528977 2.692105 3.462450 0.000000 21 H 4.850138 3.399413 3.707544 4.201328 1.105226 22 C 3.787894 2.967508 3.083162 4.023549 1.479179 23 H 3.035523 2.917540 3.314225 3.870468 2.268898 21 22 23 21 H 0.000000 22 C 2.158139 0.000000 23 H 2.840019 1.174002 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.447965 2.232762 0.030027 2 8 0 -1.946853 -2.291078 -0.114900 3 6 0 -1.624861 -1.153930 0.034899 4 6 0 -1.801370 1.227142 0.005783 5 8 0 -2.493248 -0.087889 0.000939 6 6 0 1.973568 -0.508854 1.294982 7 6 0 1.093292 -1.219348 0.279646 8 6 0 1.814403 1.365475 -0.142257 9 6 0 2.253657 0.780264 1.111267 10 1 0 2.291595 -1.030184 2.176546 11 1 0 2.752350 1.389252 1.836627 12 1 0 1.978882 2.410519 -0.339970 13 1 0 0.996745 -2.265191 0.527666 14 6 0 1.941590 0.488125 -1.388771 15 1 0 1.278012 0.870101 -2.147583 16 1 0 2.964910 0.635692 -1.726413 17 6 0 1.651277 -1.018096 -1.136732 18 1 0 0.913120 -1.353637 -1.850417 19 1 0 2.547724 -1.609665 -1.267791 20 6 0 -0.282749 -0.557557 0.426331 21 1 0 -0.422387 -0.587401 1.522295 22 6 0 -0.465887 0.800970 -0.129400 23 1 0 0.486063 1.485004 -0.193968 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2683049 0.7163865 0.5603541 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 801.2396044312 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 4.16D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\final project\Dielsalder_react_prod_ENDO_Qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999973 0.004653 0.005168 0.002516 Ang= 0.85 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.499492886 A.U. after 16 cycles NFock= 16 Conv=0.41D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001555993 0.001701433 0.001150599 2 8 -0.000586557 0.000410741 0.001321027 3 6 0.001732825 -0.004045839 0.007422803 4 6 0.004573953 0.005964593 0.002929403 5 8 0.001072915 -0.003170024 -0.001442429 6 6 -0.000546192 -0.001862180 -0.000789369 7 6 -0.010074607 0.004281833 0.010006903 8 6 0.006530800 0.002547035 0.010587706 9 6 -0.000170391 0.004614329 0.000061536 10 1 -0.000348843 -0.000084156 -0.000191675 11 1 0.000609389 0.000611376 -0.000111344 12 1 0.002037541 -0.001602806 -0.005203591 13 1 0.001461061 0.001848321 0.002251089 14 6 0.004065767 -0.003673565 0.001359968 15 1 0.000275009 -0.001373840 0.000463694 16 1 0.000042701 0.001198068 0.000700078 17 6 0.000045880 -0.003608158 -0.001533755 18 1 0.000495689 0.001279888 0.000618211 19 1 0.000551413 -0.001086374 -0.000173530 20 6 0.007715837 0.004543742 -0.030280992 21 1 -0.000056522 -0.008481262 -0.004417928 22 6 0.001999934 -0.000450281 0.010983255 23 1 -0.022983593 0.000437125 -0.005711659 ------------------------------------------------------------------- Cartesian Forces: Max 0.030280992 RMS 0.005950993 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007521466 RMS 0.001729833 Search for a saddle point. Step number 35 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 34 35 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00652 -0.00267 0.00153 0.00707 0.00833 Eigenvalues --- 0.00969 0.01021 0.01468 0.01607 0.01669 Eigenvalues --- 0.01935 0.02492 0.02517 0.02646 0.02932 Eigenvalues --- 0.03154 0.03352 0.03625 0.03836 0.03991 Eigenvalues --- 0.04083 0.04388 0.04746 0.05101 0.06006 Eigenvalues --- 0.06290 0.07391 0.07881 0.07958 0.08571 Eigenvalues --- 0.10486 0.11909 0.11996 0.12346 0.12826 Eigenvalues --- 0.13839 0.14688 0.15973 0.17259 0.18304 Eigenvalues --- 0.21368 0.22173 0.23280 0.23843 0.24154 Eigenvalues --- 0.25029 0.25175 0.26890 0.28013 0.29302 Eigenvalues --- 0.29637 0.30015 0.30700 0.30741 0.31535 Eigenvalues --- 0.33268 0.34524 0.35593 0.35644 0.43568 Eigenvalues --- 0.55329 0.85453 0.866611000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R18 D106 A59 D80 D81 1 0.26691 0.25751 -0.22609 -0.20955 -0.20270 D82 D74 D75 A58 R29 1 -0.20155 -0.18643 0.18279 -0.17317 -0.17189 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00090 -0.01133 0.01531 -0.00652 2 R2 -0.00109 -0.00014 -0.00913 -0.00267 3 R3 0.00070 -0.00337 0.00181 0.00153 4 R4 0.00930 -0.00342 0.00267 0.00707 5 R5 0.00748 -0.01463 0.00270 0.00833 6 R6 0.00244 0.07421 -0.00304 0.00969 7 R7 0.00019 -0.00982 -0.00120 0.01021 8 R8 -0.00681 -0.01130 -0.00108 0.01468 9 R9 -0.00087 0.00014 0.00105 0.01607 10 R10 -0.02759 -0.00352 -0.00169 0.01669 11 R11 0.01196 0.00780 -0.00060 0.01935 12 R12 -0.10426 -0.06136 -0.00041 0.02492 13 R13 -0.20766 0.08749 0.00111 0.02517 14 R14 -0.00786 -0.00336 -0.00027 0.02646 15 R15 0.00741 -0.00179 -0.00058 0.02932 16 R16 -0.03184 0.01119 0.00133 0.03154 17 R17 -0.16258 -0.05107 0.00032 0.03352 18 R18 -0.17638 0.26691 -0.00128 0.03625 19 R19 -0.00096 0.00050 0.00013 0.03836 20 R20 -0.21339 0.13488 0.00002 0.03991 21 R21 -0.10071 0.14042 0.00006 0.04083 22 R22 -0.00173 -0.00045 0.00002 0.04388 23 R23 -0.00133 0.00054 -0.00033 0.04746 24 R24 -0.02235 0.02471 0.00152 0.05101 25 R25 -0.00164 0.00069 0.00008 0.06006 26 R26 -0.00157 -0.00113 0.00107 0.06290 27 R27 0.00968 0.00329 0.00067 0.07391 28 R28 0.00845 -0.00480 -0.00019 0.07881 29 R29 0.01722 -0.17189 0.00065 0.07958 30 A1 0.00155 -0.00123 -0.00055 0.08571 31 A2 -0.00583 -0.00139 -0.00281 0.10486 32 A3 0.00626 0.00426 -0.00331 0.11909 33 A4 0.00030 0.00105 0.00137 0.11996 34 A5 -0.00203 -0.01307 0.00030 0.12346 35 A6 0.00405 0.01442 -0.00149 0.12826 36 A7 -0.00364 -0.00406 0.00173 0.13839 37 A8 -0.00974 0.00055 -0.00216 0.14688 38 A9 0.00609 0.00242 -0.00237 0.15973 39 A10 0.00346 -0.00541 -0.00126 0.17259 40 A11 -0.02286 0.02375 0.00074 0.18304 41 A12 0.00141 -0.00418 0.00227 0.21368 42 A13 0.12649 -0.01995 -0.00320 0.22173 43 A14 0.08972 -0.02350 0.00097 0.23280 44 A15 0.01141 -0.00063 0.00223 0.23843 45 A16 0.06074 -0.00774 0.00005 0.24154 46 A17 -0.17125 0.00786 -0.00299 0.25029 47 A18 -0.12456 -0.02688 -0.00119 0.25175 48 A19 -0.00745 -0.00894 -0.00424 0.26890 49 A20 0.04547 -0.01948 -0.00388 0.28013 50 A21 0.11996 -0.00558 0.00330 0.29302 51 A22 0.15603 -0.03408 0.00048 0.29637 52 A23 -0.03473 0.04544 -0.00103 0.30015 53 A24 -0.02886 -0.00648 -0.00012 0.30700 54 A25 -0.10761 -0.01575 -0.00215 0.30741 55 A26 -0.13339 0.06728 -0.00680 0.31535 56 A27 -0.01426 0.01918 -0.00509 0.33268 57 A28 0.00638 -0.00949 -0.00038 0.34524 58 A29 0.00773 -0.00974 -0.00019 0.35593 59 A30 0.02068 -0.00537 -0.00017 0.35644 60 A31 -0.00290 0.01923 -0.00085 0.43568 61 A32 -0.02999 -0.00473 -0.00347 0.55329 62 A33 -0.00471 0.00062 0.00322 0.85453 63 A34 0.00263 -0.00155 -0.00249 0.86661 64 A35 0.01513 -0.00720 0.000001000.00000 65 A36 0.01266 0.00996 0.000001000.00000 66 A37 -0.01503 0.00312 0.000001000.00000 67 A38 0.00779 -0.01099 0.000001000.00000 68 A39 -0.00440 0.00962 0.000001000.00000 69 A40 -0.00410 -0.00648 0.000001000.00000 70 A41 0.00249 -0.00506 0.000001000.00000 71 A42 0.09172 -0.11103 0.000001000.00000 72 A43 -0.04576 0.07041 0.000001000.00000 73 A44 -0.00207 0.01556 0.000001000.00000 74 A45 -0.08235 0.09009 0.000001000.00000 75 A46 0.04262 -0.02108 0.000001000.00000 76 A47 -0.04783 0.08597 0.000001000.00000 77 A48 -0.04627 -0.00838 0.000001000.00000 78 A49 0.03625 -0.06598 0.000001000.00000 79 A50 0.02982 -0.09191 0.000001000.00000 80 A51 -0.04633 0.05333 0.000001000.00000 81 A52 0.00212 -0.03323 0.000001000.00000 82 A53 -0.02087 -0.09800 0.000001000.00000 83 A54 -0.01543 0.01299 0.000001000.00000 84 A55 -0.00677 0.12718 0.000001000.00000 85 A56 -0.01875 -0.13123 0.000001000.00000 86 A57 -0.08140 -0.02877 0.000001000.00000 87 A58 -0.01446 -0.17317 0.000001000.00000 88 A59 0.04814 -0.22609 0.000001000.00000 89 D1 0.01612 0.05231 0.000001000.00000 90 D2 -0.00393 0.03548 0.000001000.00000 91 D3 -0.16940 0.07298 0.000001000.00000 92 D4 -0.06079 -0.05856 0.000001000.00000 93 D5 -0.01452 -0.05018 0.000001000.00000 94 D6 -0.14714 0.09120 0.000001000.00000 95 D7 -0.03853 -0.04034 0.000001000.00000 96 D8 0.00774 -0.03196 0.000001000.00000 97 D9 0.02118 -0.01169 0.000001000.00000 98 D10 -0.00109 -0.03413 0.000001000.00000 99 D11 0.16268 -0.10128 0.000001000.00000 100 D12 -0.02452 -0.00714 0.000001000.00000 101 D13 0.05688 0.02164 0.000001000.00000 102 D14 0.19336 -0.06893 0.000001000.00000 103 D15 0.00616 0.02521 0.000001000.00000 104 D16 0.08756 0.05398 0.000001000.00000 105 D17 -0.01341 0.02176 0.000001000.00000 106 D18 -0.01302 0.00895 0.000001000.00000 107 D19 0.11642 0.01314 0.000001000.00000 108 D20 0.08374 0.05026 0.000001000.00000 109 D21 -0.01593 -0.01184 0.000001000.00000 110 D22 -0.01554 -0.02465 0.000001000.00000 111 D23 0.11390 -0.02046 0.000001000.00000 112 D24 0.08122 0.01666 0.000001000.00000 113 D25 0.00239 -0.02656 0.000001000.00000 114 D26 -0.00426 -0.02862 0.000001000.00000 115 D27 0.00485 0.00731 0.000001000.00000 116 D28 -0.00181 0.00525 0.000001000.00000 117 D29 -0.01635 0.03507 0.000001000.00000 118 D30 -0.00935 0.01557 0.000001000.00000 119 D31 -0.00793 0.02624 0.000001000.00000 120 D32 0.00402 0.00798 0.000001000.00000 121 D33 0.01103 -0.01151 0.000001000.00000 122 D34 0.01245 -0.00084 0.000001000.00000 123 D35 0.03822 0.01281 0.000001000.00000 124 D36 0.04523 -0.00668 0.000001000.00000 125 D37 0.04665 0.00398 0.000001000.00000 126 D38 0.05465 -0.03142 0.000001000.00000 127 D39 0.06166 -0.05092 0.000001000.00000 128 D40 0.06308 -0.04025 0.000001000.00000 129 D41 0.07558 -0.06315 0.000001000.00000 130 D42 -0.01330 0.05622 0.000001000.00000 131 D43 -0.09509 0.07852 0.000001000.00000 132 D44 0.14340 -0.04968 0.000001000.00000 133 D45 0.05452 0.06968 0.000001000.00000 134 D46 -0.02727 0.09198 0.000001000.00000 135 D47 0.08775 -0.05060 0.000001000.00000 136 D48 -0.00113 0.06877 0.000001000.00000 137 D49 -0.08292 0.09107 0.000001000.00000 138 D50 0.03473 0.04439 0.000001000.00000 139 D51 -0.03340 0.09405 0.000001000.00000 140 D52 -0.00124 -0.03996 0.000001000.00000 141 D53 0.00514 -0.03796 0.000001000.00000 142 D54 -0.00751 0.00396 0.000001000.00000 143 D55 -0.00113 0.00596 0.000001000.00000 144 D56 -0.05933 -0.02100 0.000001000.00000 145 D57 -0.05294 -0.01900 0.000001000.00000 146 D58 -0.04562 0.05490 0.000001000.00000 147 D59 -0.03924 0.05690 0.000001000.00000 148 D60 -0.01494 0.02329 0.000001000.00000 149 D61 -0.01248 0.03116 0.000001000.00000 150 D62 -0.01312 0.03263 0.000001000.00000 151 D63 -0.01350 0.04657 0.000001000.00000 152 D64 -0.01103 0.05443 0.000001000.00000 153 D65 -0.01167 0.05591 0.000001000.00000 154 D66 -0.09737 0.03823 0.000001000.00000 155 D67 -0.09491 0.04609 0.000001000.00000 156 D68 -0.09555 0.04757 0.000001000.00000 157 D69 -0.13385 0.02923 0.000001000.00000 158 D70 -0.13138 0.03710 0.000001000.00000 159 D71 -0.13202 0.03857 0.000001000.00000 160 D72 -0.13872 0.16398 0.000001000.00000 161 D73 0.03064 0.08691 0.000001000.00000 162 D74 0.10702 -0.18643 0.000001000.00000 163 D75 -0.19617 0.18279 0.000001000.00000 164 D76 -0.02681 0.10572 0.000001000.00000 165 D77 0.04958 -0.16762 0.000001000.00000 166 D78 -0.10842 0.14086 0.000001000.00000 167 D79 0.06093 0.06379 0.000001000.00000 168 D80 0.13732 -0.20955 0.000001000.00000 169 D81 0.06401 -0.20270 0.000001000.00000 170 D82 0.10204 -0.20155 0.000001000.00000 171 D83 0.02779 -0.05379 0.000001000.00000 172 D84 0.01430 -0.03825 0.000001000.00000 173 D85 0.01215 -0.04233 0.000001000.00000 174 D86 0.02019 -0.04221 0.000001000.00000 175 D87 0.00670 -0.02666 0.000001000.00000 176 D88 0.00454 -0.03075 0.000001000.00000 177 D89 0.01470 -0.03738 0.000001000.00000 178 D90 0.00120 -0.02183 0.000001000.00000 179 D91 -0.00095 -0.02592 0.000001000.00000 180 D92 0.05330 -0.06219 0.000001000.00000 181 D93 0.05671 -0.08450 0.000001000.00000 182 D94 -0.01073 -0.00821 0.000001000.00000 183 D95 -0.11984 0.06170 0.000001000.00000 184 D96 0.15726 -0.17102 0.000001000.00000 185 D97 0.04815 -0.10111 0.000001000.00000 186 D98 -0.15935 0.13073 0.000001000.00000 187 D99 -0.16472 0.13232 0.000001000.00000 188 D100 0.07533 -0.13707 0.000001000.00000 189 D101 0.07630 -0.14786 0.000001000.00000 190 D102 -0.01792 0.03471 0.000001000.00000 191 D103 -0.04781 0.05180 0.000001000.00000 192 D104 -0.01224 0.01766 0.000001000.00000 193 D105 -0.04214 0.03475 0.000001000.00000 194 D106 -0.16989 0.25751 0.000001000.00000 195 D107 -0.19215 -0.02306 0.000001000.00000 RFO step: Lambda0=1.239788559D-02 Lambda=-1.18146206D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.591 Iteration 1 RMS(Cart)= 0.00271340 RMS(Int)= 0.04357153 Iteration 2 RMS(Cart)= 0.00030106 RMS(Int)= 0.04303195 Iteration 3 RMS(Cart)= 0.00028284 RMS(Int)= 0.04252474 Iteration 4 RMS(Cart)= 0.00026624 RMS(Int)= 0.04204707 Iteration 5 RMS(Cart)= 0.00025107 RMS(Int)= 0.04159640 Iteration 6 RMS(Cart)= 0.00023716 RMS(Int)= 0.04117051 Iteration 7 RMS(Cart)= 0.00022438 RMS(Int)= 0.04076741 Iteration 8 RMS(Cart)= 0.00021260 RMS(Int)= 0.04038531 Iteration 9 RMS(Cart)= 0.00020172 RMS(Int)= 0.04002264 Iteration 10 RMS(Cart)= 0.00019165 RMS(Int)= 0.03967795 Iteration 11 RMS(Cart)= 0.00018230 RMS(Int)= 0.03934995 Iteration 12 RMS(Cart)= 0.00017361 RMS(Int)= 0.03903749 Iteration 13 RMS(Cart)= 0.00016552 RMS(Int)= 0.03873949 Iteration 14 RMS(Cart)= 0.00015797 RMS(Int)= 0.03845500 Iteration 15 RMS(Cart)= 0.00015092 RMS(Int)= 0.03818314 Iteration 16 RMS(Cart)= 0.00014431 RMS(Int)= 0.03792312 Iteration 17 RMS(Cart)= 0.00013811 RMS(Int)= 0.03767419 Iteration 18 RMS(Cart)= 0.00013230 RMS(Int)= 0.03743568 Iteration 19 RMS(Cart)= 0.00012683 RMS(Int)= 0.03720698 Iteration 20 RMS(Cart)= 0.00012168 RMS(Int)= 0.03698752 Iteration 21 RMS(Cart)= 0.00011682 RMS(Int)= 0.03677677 Iteration 22 RMS(Cart)= 0.00011224 RMS(Int)= 0.03657424 Iteration 23 RMS(Cart)= 0.00010791 RMS(Int)= 0.03637949 Iteration 24 RMS(Cart)= 0.00010381 RMS(Int)= 0.03619210 Iteration 25 RMS(Cart)= 0.00009992 RMS(Int)= 0.03601169 Iteration 26 RMS(Cart)= 0.00009624 RMS(Int)= 0.03583790 Iteration 27 RMS(Cart)= 0.00009275 RMS(Int)= 0.03567038 Iteration 28 RMS(Cart)= 0.00008943 RMS(Int)= 0.03550883 Iteration 29 RMS(Cart)= 0.00008627 RMS(Int)= 0.03535296 Iteration 30 RMS(Cart)= 0.00008327 RMS(Int)= 0.03520249 Iteration 31 RMS(Cart)= 0.00008041 RMS(Int)= 0.03505717 Iteration 32 RMS(Cart)= 0.00007768 RMS(Int)= 0.03491676 Iteration 33 RMS(Cart)= 0.00007508 RMS(Int)= 0.03478103 Iteration 34 RMS(Cart)= 0.00007260 RMS(Int)= 0.03464977 Iteration 35 RMS(Cart)= 0.00007022 RMS(Int)= 0.03452279 Iteration 36 RMS(Cart)= 0.00006795 RMS(Int)= 0.03439990 Iteration 37 RMS(Cart)= 0.00006578 RMS(Int)= 0.03428092 Iteration 38 RMS(Cart)= 0.00006370 RMS(Int)= 0.03416568 Iteration 39 RMS(Cart)= 0.00006171 RMS(Int)= 0.03405404 Iteration 40 RMS(Cart)= 0.00005980 RMS(Int)= 0.03394583 Iteration 41 RMS(Cart)= 0.00005797 RMS(Int)= 0.03384093 Iteration 42 RMS(Cart)= 0.00005621 RMS(Int)= 0.03373920 Iteration 43 RMS(Cart)= 0.00005453 RMS(Int)= 0.03364051 Iteration 44 RMS(Cart)= 0.00005291 RMS(Int)= 0.03354474 Iteration 45 RMS(Cart)= 0.00005135 RMS(Int)= 0.03345179 Iteration 46 RMS(Cart)= 0.00004985 RMS(Int)= 0.03336154 Iteration 47 RMS(Cart)= 0.00004841 RMS(Int)= 0.03327390 Iteration 48 RMS(Cart)= 0.00004702 RMS(Int)= 0.03318876 Iteration 49 RMS(Cart)= 0.00004568 RMS(Int)= 0.03310603 Iteration 50 RMS(Cart)= 0.00004439 RMS(Int)= 0.03302563 Iteration 51 RMS(Cart)= 0.00004315 RMS(Int)= 0.03294747 Iteration 52 RMS(Cart)= 0.00004196 RMS(Int)= 0.03287148 Iteration 53 RMS(Cart)= 0.00004080 RMS(Int)= 0.03279757 Iteration 54 RMS(Cart)= 0.00003969 RMS(Int)= 0.03272567 Iteration 55 RMS(Cart)= 0.00003861 RMS(Int)= 0.03265572 Iteration 56 RMS(Cart)= 0.00003757 RMS(Int)= 0.03258765 Iteration 57 RMS(Cart)= 0.00003656 RMS(Int)= 0.03252140 Iteration 58 RMS(Cart)= 0.00003559 RMS(Int)= 0.03245690 Iteration 59 RMS(Cart)= 0.00003466 RMS(Int)= 0.03239410 Iteration 60 RMS(Cart)= 0.00003375 RMS(Int)= 0.03233294 Iteration 61 RMS(Cart)= 0.00003287 RMS(Int)= 0.03227336 Iteration 62 RMS(Cart)= 0.00003202 RMS(Int)= 0.03221533 Iteration 63 RMS(Cart)= 0.00003120 RMS(Int)= 0.03215878 Iteration 64 RMS(Cart)= 0.00003040 RMS(Int)= 0.03210368 Iteration 65 RMS(Cart)= 0.00002963 RMS(Int)= 0.03204997 Iteration 66 RMS(Cart)= 0.00002888 RMS(Int)= 0.03199762 Iteration 67 RMS(Cart)= 0.00002815 RMS(Int)= 0.03194657 Iteration 68 RMS(Cart)= 0.00002745 RMS(Int)= 0.03189680 Iteration 69 RMS(Cart)= 0.00002677 RMS(Int)= 0.03184827 Iteration 70 RMS(Cart)= 0.00002611 RMS(Int)= 0.03180093 Iteration 71 RMS(Cart)= 0.00002547 RMS(Int)= 0.03175475 Iteration 72 RMS(Cart)= 0.00002484 RMS(Int)= 0.03170969 Iteration 73 RMS(Cart)= 0.00002424 RMS(Int)= 0.03166574 Iteration 74 RMS(Cart)= 0.00002365 RMS(Int)= 0.03162284 Iteration 75 RMS(Cart)= 0.00002308 RMS(Int)= 0.03158097 Iteration 76 RMS(Cart)= 0.00002253 RMS(Int)= 0.03154011 Iteration 77 RMS(Cart)= 0.00002199 RMS(Int)= 0.03150022 Iteration 78 RMS(Cart)= 0.00002147 RMS(Int)= 0.03146128 Iteration 79 RMS(Cart)= 0.00002096 RMS(Int)= 0.03142326 Iteration 80 RMS(Cart)= 0.00002047 RMS(Int)= 0.03138613 Iteration 81 RMS(Cart)= 0.00001999 RMS(Int)= 0.03134987 Iteration 82 RMS(Cart)= 0.00001952 RMS(Int)= 0.03131446 Iteration 83 RMS(Cart)= 0.00001907 RMS(Int)= 0.03127987 Iteration 84 RMS(Cart)= 0.00001862 RMS(Int)= 0.03124608 Iteration 85 RMS(Cart)= 0.00001819 RMS(Int)= 0.03121307 Iteration 86 RMS(Cart)= 0.00001778 RMS(Int)= 0.03118081 Iteration 87 RMS(Cart)= 0.00001737 RMS(Int)= 0.03114930 Iteration 88 RMS(Cart)= 0.00001697 RMS(Int)= 0.03111850 Iteration 89 RMS(Cart)= 0.00001659 RMS(Int)= 0.03108840 Iteration 90 RMS(Cart)= 0.00001621 RMS(Int)= 0.03105899 Iteration 91 RMS(Cart)= 0.00001584 RMS(Int)= 0.03103024 Iteration 92 RMS(Cart)= 0.00001549 RMS(Int)= 0.03100213 Iteration 93 RMS(Cart)= 0.00001514 RMS(Int)= 0.03097465 Iteration 94 RMS(Cart)= 0.00001480 RMS(Int)= 0.03094779 Iteration 95 RMS(Cart)= 0.00001447 RMS(Int)= 0.03092153 Iteration 96 RMS(Cart)= 0.00001415 RMS(Int)= 0.03089585 Iteration 97 RMS(Cart)= 0.00001384 RMS(Int)= 0.03087073 Iteration 98 RMS(Cart)= 0.00001353 RMS(Int)= 0.03084618 Iteration 99 RMS(Cart)= 0.00001323 RMS(Int)= 0.03082216 Iteration100 RMS(Cart)= 0.00001294 RMS(Int)= 0.03079867 New curvilinear step not converged. ITry= 1 IFail=1 DXMaxC= 6.35D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00244491 RMS(Int)= 0.03921345 Iteration 2 RMS(Cart)= 0.00017007 RMS(Int)= 0.03890884 Iteration 3 RMS(Cart)= 0.00016248 RMS(Int)= 0.03861773 Iteration 4 RMS(Cart)= 0.00015538 RMS(Int)= 0.03833927 Iteration 5 RMS(Cart)= 0.00014872 RMS(Int)= 0.03807267 Iteration 6 RMS(Cart)= 0.00014247 RMS(Int)= 0.03781721 Iteration 7 RMS(Cart)= 0.00013659 RMS(Int)= 0.03757222 Iteration 8 RMS(Cart)= 0.00013106 RMS(Int)= 0.03733709 Iteration 9 RMS(Cart)= 0.00012585 RMS(Int)= 0.03711126 Iteration 10 RMS(Cart)= 0.00012093 RMS(Int)= 0.03689421 Iteration 11 RMS(Cart)= 0.00011628 RMS(Int)= 0.03668545 Iteration 12 RMS(Cart)= 0.00011189 RMS(Int)= 0.03648454 Iteration 13 RMS(Cart)= 0.00010773 RMS(Int)= 0.03629107 Iteration 14 RMS(Cart)= 0.00010378 RMS(Int)= 0.03610464 Iteration 15 RMS(Cart)= 0.00010004 RMS(Int)= 0.03592491 Iteration 16 RMS(Cart)= 0.00009648 RMS(Int)= 0.03575154 Iteration 17 RMS(Cart)= 0.00009310 RMS(Int)= 0.03558421 Iteration 18 RMS(Cart)= 0.00008988 RMS(Int)= 0.03542264 Iteration 19 RMS(Cart)= 0.00008682 RMS(Int)= 0.03526655 Iteration 20 RMS(Cart)= 0.00008390 RMS(Int)= 0.03511569 Iteration 21 RMS(Cart)= 0.00008111 RMS(Int)= 0.03496981 Iteration 22 RMS(Cart)= 0.00007846 RMS(Int)= 0.03482869 Iteration 23 RMS(Cart)= 0.00007592 RMS(Int)= 0.03469212 Iteration 24 RMS(Cart)= 0.00007349 RMS(Int)= 0.03455990 Iteration 25 RMS(Cart)= 0.00007116 RMS(Int)= 0.03443184 Iteration 26 RMS(Cart)= 0.00006894 RMS(Int)= 0.03430776 Iteration 27 RMS(Cart)= 0.00006681 RMS(Int)= 0.03418751 Iteration 28 RMS(Cart)= 0.00006477 RMS(Int)= 0.03407092 Iteration 29 RMS(Cart)= 0.00006281 RMS(Int)= 0.03395783 Iteration 30 RMS(Cart)= 0.00006093 RMS(Int)= 0.03384812 Iteration 31 RMS(Cart)= 0.00005913 RMS(Int)= 0.03374165 Iteration 32 RMS(Cart)= 0.00005739 RMS(Int)= 0.03363829 Iteration 33 RMS(Cart)= 0.00005573 RMS(Int)= 0.03353791 Iteration 34 RMS(Cart)= 0.00005412 RMS(Int)= 0.03344042 Iteration 35 RMS(Cart)= 0.00005258 RMS(Int)= 0.03334569 Iteration 36 RMS(Cart)= 0.00005110 RMS(Int)= 0.03325362 Iteration 37 RMS(Cart)= 0.00004967 RMS(Int)= 0.03316413 Iteration 38 RMS(Cart)= 0.00004829 RMS(Int)= 0.03307711 Iteration 39 RMS(Cart)= 0.00004696 RMS(Int)= 0.03299247 Iteration 40 RMS(Cart)= 0.00004568 RMS(Int)= 0.03291014 Iteration 41 RMS(Cart)= 0.00004445 RMS(Int)= 0.03283002 Iteration 42 RMS(Cart)= 0.00004325 RMS(Int)= 0.03275205 Iteration 43 RMS(Cart)= 0.00004210 RMS(Int)= 0.03267615 Iteration 44 RMS(Cart)= 0.00004099 RMS(Int)= 0.03260225 Iteration 45 RMS(Cart)= 0.00003992 RMS(Int)= 0.03253028 Iteration 46 RMS(Cart)= 0.00003888 RMS(Int)= 0.03246018 Iteration 47 RMS(Cart)= 0.00003787 RMS(Int)= 0.03239188 Iteration 48 RMS(Cart)= 0.00003690 RMS(Int)= 0.03232534 Iteration 49 RMS(Cart)= 0.00003596 RMS(Int)= 0.03226048 Iteration 50 RMS(Cart)= 0.00003505 RMS(Int)= 0.03219727 Iteration 51 RMS(Cart)= 0.00003417 RMS(Int)= 0.03213563 Iteration 52 RMS(Cart)= 0.00003331 RMS(Int)= 0.03207554 Iteration 53 RMS(Cart)= 0.00003249 RMS(Int)= 0.03201693 Iteration 54 RMS(Cart)= 0.00003168 RMS(Int)= 0.03195977 Iteration 55 RMS(Cart)= 0.00003091 RMS(Int)= 0.03190401 Iteration 56 RMS(Cart)= 0.00003015 RMS(Int)= 0.03184960 Iteration 57 RMS(Cart)= 0.00002942 RMS(Int)= 0.03179651 Iteration 58 RMS(Cart)= 0.00002871 RMS(Int)= 0.03174469 Iteration 59 RMS(Cart)= 0.00002803 RMS(Int)= 0.03169412 Iteration 60 RMS(Cart)= 0.00002736 RMS(Int)= 0.03164474 Iteration 61 RMS(Cart)= 0.00002671 RMS(Int)= 0.03159654 Iteration 62 RMS(Cart)= 0.00002608 RMS(Int)= 0.03154947 Iteration 63 RMS(Cart)= 0.00002547 RMS(Int)= 0.03150350 Iteration 64 RMS(Cart)= 0.00002487 RMS(Int)= 0.03145861 Iteration 65 RMS(Cart)= 0.00002429 RMS(Int)= 0.03141475 Iteration 66 RMS(Cart)= 0.00002373 RMS(Int)= 0.03137191 Iteration 67 RMS(Cart)= 0.00002319 RMS(Int)= 0.03133005 Iteration 68 RMS(Cart)= 0.00002266 RMS(Int)= 0.03128915 Iteration 69 RMS(Cart)= 0.00002214 RMS(Int)= 0.03124917 Iteration 70 RMS(Cart)= 0.00002164 RMS(Int)= 0.03121011 Iteration 71 RMS(Cart)= 0.00002115 RMS(Int)= 0.03117192 Iteration 72 RMS(Cart)= 0.00002067 RMS(Int)= 0.03113459 Iteration 73 RMS(Cart)= 0.00002021 RMS(Int)= 0.03109810 Iteration 74 RMS(Cart)= 0.00001976 RMS(Int)= 0.03106242 Iteration 75 RMS(Cart)= 0.00001932 RMS(Int)= 0.03102753 Iteration 76 RMS(Cart)= 0.00001889 RMS(Int)= 0.03099342 Iteration 77 RMS(Cart)= 0.00001848 RMS(Int)= 0.03096005 Iteration 78 RMS(Cart)= 0.00001807 RMS(Int)= 0.03092742 Iteration 79 RMS(Cart)= 0.00001767 RMS(Int)= 0.03089550 Iteration 80 RMS(Cart)= 0.00001729 RMS(Int)= 0.03086427 Iteration 81 RMS(Cart)= 0.00001691 RMS(Int)= 0.03083372 Iteration 82 RMS(Cart)= 0.00001655 RMS(Int)= 0.03080383 Iteration 83 RMS(Cart)= 0.00001619 RMS(Int)= 0.03077459 Iteration 84 RMS(Cart)= 0.00001584 RMS(Int)= 0.03074597 Iteration 85 RMS(Cart)= 0.00001550 RMS(Int)= 0.03071796 Iteration 86 RMS(Cart)= 0.00001517 RMS(Int)= 0.03069056 Iteration 87 RMS(Cart)= 0.00001485 RMS(Int)= 0.03066373 Iteration 88 RMS(Cart)= 0.00001453 RMS(Int)= 0.03063748 Iteration 89 RMS(Cart)= 0.00001423 RMS(Int)= 0.03061178 Iteration 90 RMS(Cart)= 0.00001393 RMS(Int)= 0.03058662 Iteration 91 RMS(Cart)= 0.00001363 RMS(Int)= 0.03056198 Iteration 92 RMS(Cart)= 0.00001335 RMS(Int)= 0.03053787 Iteration 93 RMS(Cart)= 0.00001307 RMS(Int)= 0.03051426 Iteration 94 RMS(Cart)= 0.00001280 RMS(Int)= 0.03049114 Iteration 95 RMS(Cart)= 0.00001253 RMS(Int)= 0.03046850 Iteration 96 RMS(Cart)= 0.00001227 RMS(Int)= 0.03044632 Iteration 97 RMS(Cart)= 0.00001202 RMS(Int)= 0.03042461 Iteration 98 RMS(Cart)= 0.00001177 RMS(Int)= 0.03040335 Iteration 99 RMS(Cart)= 0.00001153 RMS(Int)= 0.03038252 Iteration100 RMS(Cart)= 0.00001129 RMS(Int)= 0.03036212 New curvilinear step not converged. ITry= 2 IFail=1 DXMaxC= 4.79D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00217325 RMS(Int)= 0.03485860 Iteration 2 RMS(Cart)= 0.00007605 RMS(Int)= 0.03472247 Iteration 3 RMS(Cart)= 0.00007372 RMS(Int)= 0.03459051 Iteration 4 RMS(Cart)= 0.00007148 RMS(Int)= 0.03446253 Iteration 5 RMS(Cart)= 0.00006933 RMS(Int)= 0.03433839 Iteration 6 RMS(Cart)= 0.00006727 RMS(Int)= 0.03421792 Iteration 7 RMS(Cart)= 0.00006529 RMS(Int)= 0.03410098 Iteration 8 RMS(Cart)= 0.00006339 RMS(Int)= 0.03398743 Iteration 9 RMS(Cart)= 0.00006156 RMS(Int)= 0.03387714 Iteration 10 RMS(Cart)= 0.00005981 RMS(Int)= 0.03376998 Iteration 11 RMS(Cart)= 0.00005812 RMS(Int)= 0.03366584 Iteration 12 RMS(Cart)= 0.00005649 RMS(Int)= 0.03356460 Iteration 13 RMS(Cart)= 0.00005493 RMS(Int)= 0.03346615 Iteration 14 RMS(Cart)= 0.00005342 RMS(Int)= 0.03337040 Iteration 15 RMS(Cart)= 0.00005197 RMS(Int)= 0.03327724 Iteration 16 RMS(Cart)= 0.00005057 RMS(Int)= 0.03318659 Iteration 17 RMS(Cart)= 0.00004921 RMS(Int)= 0.03309835 Iteration 18 RMS(Cart)= 0.00004791 RMS(Int)= 0.03301244 Iteration 19 RMS(Cart)= 0.00004665 RMS(Int)= 0.03292879 Iteration 20 RMS(Cart)= 0.00004543 RMS(Int)= 0.03284731 Iteration 21 RMS(Cart)= 0.00004426 RMS(Int)= 0.03276793 Iteration 22 RMS(Cart)= 0.00004312 RMS(Int)= 0.03269059 Iteration 23 RMS(Cart)= 0.00004202 RMS(Int)= 0.03261521 Iteration 24 RMS(Cart)= 0.00004096 RMS(Int)= 0.03254173 Iteration 25 RMS(Cart)= 0.00003993 RMS(Int)= 0.03247009 Iteration 26 RMS(Cart)= 0.00003894 RMS(Int)= 0.03240023 Iteration 27 RMS(Cart)= 0.00003797 RMS(Int)= 0.03233209 Iteration 28 RMS(Cart)= 0.00003704 RMS(Int)= 0.03226562 Iteration 29 RMS(Cart)= 0.00003613 RMS(Int)= 0.03220078 Iteration 30 RMS(Cart)= 0.00003526 RMS(Int)= 0.03213750 Iteration 31 RMS(Cart)= 0.00003441 RMS(Int)= 0.03207574 Iteration 32 RMS(Cart)= 0.00003358 RMS(Int)= 0.03201546 Iteration 33 RMS(Cart)= 0.00003278 RMS(Int)= 0.03195661 Iteration 34 RMS(Cart)= 0.00003201 RMS(Int)= 0.03189915 Iteration 35 RMS(Cart)= 0.00003126 RMS(Int)= 0.03184304 Iteration 36 RMS(Cart)= 0.00003053 RMS(Int)= 0.03178823 Iteration 37 RMS(Cart)= 0.00002982 RMS(Int)= 0.03173470 Iteration 38 RMS(Cart)= 0.00002913 RMS(Int)= 0.03168240 Iteration 39 RMS(Cart)= 0.00002846 RMS(Int)= 0.03163130 Iteration 40 RMS(Cart)= 0.00002781 RMS(Int)= 0.03158136 Iteration 41 RMS(Cart)= 0.00002717 RMS(Int)= 0.03153256 Iteration 42 RMS(Cart)= 0.00002656 RMS(Int)= 0.03148486 Iteration 43 RMS(Cart)= 0.00002596 RMS(Int)= 0.03143823 Iteration 44 RMS(Cart)= 0.00002538 RMS(Int)= 0.03139264 Iteration 45 RMS(Cart)= 0.00002482 RMS(Int)= 0.03134807 Iteration 46 RMS(Cart)= 0.00002427 RMS(Int)= 0.03130448 Iteration 47 RMS(Cart)= 0.00002373 RMS(Int)= 0.03126185 Iteration 48 RMS(Cart)= 0.00002321 RMS(Int)= 0.03122016 Iteration 49 RMS(Cart)= 0.00002270 RMS(Int)= 0.03117938 Iteration 50 RMS(Cart)= 0.00002221 RMS(Int)= 0.03113948 Iteration 51 RMS(Cart)= 0.00002173 RMS(Int)= 0.03110044 Iteration 52 RMS(Cart)= 0.00002126 RMS(Int)= 0.03106225 Iteration 53 RMS(Cart)= 0.00002080 RMS(Int)= 0.03102488 Iteration 54 RMS(Cart)= 0.00002035 RMS(Int)= 0.03098830 Iteration 55 RMS(Cart)= 0.00001992 RMS(Int)= 0.03095250 Iteration 56 RMS(Cart)= 0.00001950 RMS(Int)= 0.03091746 Iteration 57 RMS(Cart)= 0.00001909 RMS(Int)= 0.03088316 Iteration 58 RMS(Cart)= 0.00001868 RMS(Int)= 0.03084958 Iteration 59 RMS(Cart)= 0.00001829 RMS(Int)= 0.03081671 Iteration 60 RMS(Cart)= 0.00001791 RMS(Int)= 0.03078452 Iteration 61 RMS(Cart)= 0.00001754 RMS(Int)= 0.03075300 Iteration 62 RMS(Cart)= 0.00001717 RMS(Int)= 0.03072213 Iteration 63 RMS(Cart)= 0.00001682 RMS(Int)= 0.03069190 Iteration 64 RMS(Cart)= 0.00001647 RMS(Int)= 0.03066230 Iteration 65 RMS(Cart)= 0.00001613 RMS(Int)= 0.03063330 Iteration 66 RMS(Cart)= 0.00001580 RMS(Int)= 0.03060489 Iteration 67 RMS(Cart)= 0.00001548 RMS(Int)= 0.03057706 Iteration 68 RMS(Cart)= 0.00001517 RMS(Int)= 0.03054980 Iteration 69 RMS(Cart)= 0.00001486 RMS(Int)= 0.03052309 Iteration 70 RMS(Cart)= 0.00001456 RMS(Int)= 0.03049691 Iteration 71 RMS(Cart)= 0.00001426 RMS(Int)= 0.03047127 Iteration 72 RMS(Cart)= 0.00001398 RMS(Int)= 0.03044614 Iteration 73 RMS(Cart)= 0.00001370 RMS(Int)= 0.03042151 Iteration 74 RMS(Cart)= 0.00001342 RMS(Int)= 0.03039737 Iteration 75 RMS(Cart)= 0.00001316 RMS(Int)= 0.03037372 Iteration 76 RMS(Cart)= 0.00001290 RMS(Int)= 0.03035053 Iteration 77 RMS(Cart)= 0.00001264 RMS(Int)= 0.03032780 Iteration 78 RMS(Cart)= 0.00001239 RMS(Int)= 0.03030552 Iteration 79 RMS(Cart)= 0.00001215 RMS(Int)= 0.03028368 Iteration 80 RMS(Cart)= 0.00001191 RMS(Int)= 0.03026226 Iteration 81 RMS(Cart)= 0.00001167 RMS(Int)= 0.03024127 Iteration 82 RMS(Cart)= 0.00001145 RMS(Int)= 0.03022069 Iteration 83 RMS(Cart)= 0.00001122 RMS(Int)= 0.03020050 Iteration 84 RMS(Cart)= 0.00001100 RMS(Int)= 0.03018071 Iteration 85 RMS(Cart)= 0.00001079 RMS(Int)= 0.03016131 Iteration 86 RMS(Cart)= 0.00001058 RMS(Int)= 0.03014228 Iteration 87 RMS(Cart)= 0.00001038 RMS(Int)= 0.03012361 Iteration 88 RMS(Cart)= 0.00001018 RMS(Int)= 0.03010531 Iteration 89 RMS(Cart)= 0.00000998 RMS(Int)= 0.03008736 Iteration 90 RMS(Cart)= 0.00000979 RMS(Int)= 0.03006975 Iteration 91 RMS(Cart)= 0.00000960 RMS(Int)= 0.03005248 Iteration 92 RMS(Cart)= 0.00000942 RMS(Int)= 0.03003554 Iteration 93 RMS(Cart)= 0.00000924 RMS(Int)= 0.03001892 Iteration 94 RMS(Cart)= 0.00000906 RMS(Int)= 0.03000262 Iteration 95 RMS(Cart)= 0.00000889 RMS(Int)= 0.02998663 Iteration 96 RMS(Cart)= 0.00000872 RMS(Int)= 0.02997094 Iteration 97 RMS(Cart)= 0.00000856 RMS(Int)= 0.02995555 Iteration 98 RMS(Cart)= 0.00000840 RMS(Int)= 0.02994044 Iteration 99 RMS(Cart)= 0.00000824 RMS(Int)= 0.02992563 Iteration100 RMS(Cart)= 0.00000808 RMS(Int)= 0.02991109 New curvilinear step not converged. ITry= 3 IFail=1 DXMaxC= 3.22D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00190159 RMS(Int)= 0.03050319 Iteration 2 RMS(Cart)= 0.00001331 RMS(Int)= 0.03047938 Iteration 3 RMS(Cart)= 0.00001306 RMS(Int)= 0.03045601 Iteration 4 RMS(Cart)= 0.00001282 RMS(Int)= 0.03043308 Iteration 5 RMS(Cart)= 0.00001258 RMS(Int)= 0.03041059 Iteration 6 RMS(Cart)= 0.00001234 RMS(Int)= 0.03038851 Iteration 7 RMS(Cart)= 0.00001211 RMS(Int)= 0.03036684 Iteration 8 RMS(Cart)= 0.00001188 RMS(Int)= 0.03034558 Iteration 9 RMS(Cart)= 0.00001166 RMS(Int)= 0.03032471 Iteration 10 RMS(Cart)= 0.00001145 RMS(Int)= 0.03030423 Iteration 11 RMS(Cart)= 0.00001124 RMS(Int)= 0.03028412 Iteration 12 RMS(Cart)= 0.00001103 RMS(Int)= 0.03026438 Iteration 13 RMS(Cart)= 0.00001083 RMS(Int)= 0.03024501 Iteration 14 RMS(Cart)= 0.00001063 RMS(Int)= 0.03022599 Iteration 15 RMS(Cart)= 0.00001043 RMS(Int)= 0.03020732 Iteration 16 RMS(Cart)= 0.00001024 RMS(Int)= 0.03018899 Iteration 17 RMS(Cart)= 0.00001006 RMS(Int)= 0.03017099 Iteration 18 RMS(Cart)= 0.00000987 RMS(Int)= 0.03015332 Iteration 19 RMS(Cart)= 0.00000969 RMS(Int)= 0.03013598 Iteration 20 RMS(Cart)= 0.00000952 RMS(Int)= 0.03011894 Iteration 21 RMS(Cart)= 0.00000935 RMS(Int)= 0.03010221 Iteration 22 RMS(Cart)= 0.00000918 RMS(Int)= 0.03008579 Iteration 23 RMS(Cart)= 0.00000901 RMS(Int)= 0.03006966 Iteration 24 RMS(Cart)= 0.00000885 RMS(Int)= 0.03005381 Iteration 25 RMS(Cart)= 0.00000869 RMS(Int)= 0.03003826 Iteration 26 RMS(Cart)= 0.00000854 RMS(Int)= 0.03002298 Iteration 27 RMS(Cart)= 0.00000838 RMS(Int)= 0.03000797 Iteration 28 RMS(Cart)= 0.00000823 RMS(Int)= 0.02999323 Iteration 29 RMS(Cart)= 0.00000809 RMS(Int)= 0.02997876 Iteration 30 RMS(Cart)= 0.00000794 RMS(Int)= 0.02996454 Iteration 31 RMS(Cart)= 0.00000780 RMS(Int)= 0.02995057 Iteration 32 RMS(Cart)= 0.00000767 RMS(Int)= 0.02993685 Iteration 33 RMS(Cart)= 0.00000753 RMS(Int)= 0.02992338 Iteration 34 RMS(Cart)= 0.00000740 RMS(Int)= 0.02991014 Iteration 35 RMS(Cart)= 0.00000727 RMS(Int)= 0.02989713 Iteration 36 RMS(Cart)= 0.00000714 RMS(Int)= 0.02988435 Iteration 37 RMS(Cart)= 0.00000701 RMS(Int)= 0.02987180 Iteration 38 RMS(Cart)= 0.00000689 RMS(Int)= 0.02985947 Iteration 39 RMS(Cart)= 0.00000677 RMS(Int)= 0.02984735 Iteration 40 RMS(Cart)= 0.00000665 RMS(Int)= 0.02983545 Iteration 41 RMS(Cart)= 0.00000653 RMS(Int)= 0.02982375 Iteration 42 RMS(Cart)= 0.00000642 RMS(Int)= 0.02981226 Iteration 43 RMS(Cart)= 0.00000631 RMS(Int)= 0.02980097 Iteration 44 RMS(Cart)= 0.00000620 RMS(Int)= 0.02978987 Iteration 45 RMS(Cart)= 0.00000609 RMS(Int)= 0.02977897 Iteration 46 RMS(Cart)= 0.00000598 RMS(Int)= 0.02976825 Iteration 47 RMS(Cart)= 0.00000588 RMS(Int)= 0.02975773 Iteration 48 RMS(Cart)= 0.00000578 RMS(Int)= 0.02974738 Iteration 49 RMS(Cart)= 0.00000568 RMS(Int)= 0.02973721 Iteration 50 RMS(Cart)= 0.00000558 RMS(Int)= 0.02972722 Iteration 51 RMS(Cart)= 0.00000548 RMS(Int)= 0.02971740 Iteration 52 RMS(Cart)= 0.00000539 RMS(Int)= 0.02970775 Iteration 53 RMS(Cart)= 0.00000530 RMS(Int)= 0.02969827 Iteration 54 RMS(Cart)= 0.00000521 RMS(Int)= 0.02968895 Iteration 55 RMS(Cart)= 0.00000512 RMS(Int)= 0.02967979 Iteration 56 RMS(Cart)= 0.00000503 RMS(Int)= 0.02967078 Iteration 57 RMS(Cart)= 0.00000494 RMS(Int)= 0.02966193 Iteration 58 RMS(Cart)= 0.00000486 RMS(Int)= 0.02965323 Iteration 59 RMS(Cart)= 0.00000478 RMS(Int)= 0.02964468 Iteration 60 RMS(Cart)= 0.00000469 RMS(Int)= 0.02963628 Iteration 61 RMS(Cart)= 0.00000461 RMS(Int)= 0.02962802 Iteration 62 RMS(Cart)= 0.00000454 RMS(Int)= 0.02961990 Iteration 63 RMS(Cart)= 0.00000446 RMS(Int)= 0.02961192 Iteration 64 RMS(Cart)= 0.00000438 RMS(Int)= 0.02960407 Iteration 65 RMS(Cart)= 0.00000431 RMS(Int)= 0.02959636 Iteration 66 RMS(Cart)= 0.00000423 RMS(Int)= 0.02958878 Iteration 67 RMS(Cart)= 0.00000416 RMS(Int)= 0.02958132 Iteration 68 RMS(Cart)= 0.00000409 RMS(Int)= 0.02957400 Iteration 69 RMS(Cart)= 0.00000402 RMS(Int)= 0.02956679 Iteration 70 RMS(Cart)= 0.00000395 RMS(Int)= 0.02955971 Iteration 71 RMS(Cart)= 0.00000389 RMS(Int)= 0.02955275 Iteration 72 RMS(Cart)= 0.00000382 RMS(Int)= 0.02954591 Iteration 73 RMS(Cart)= 0.00000376 RMS(Int)= 0.02953918 Iteration 74 RMS(Cart)= 0.00000369 RMS(Int)= 0.02953256 Iteration 75 RMS(Cart)= 0.00000363 RMS(Int)= 0.02952606 Iteration 76 RMS(Cart)= 0.00000357 RMS(Int)= 0.02951967 Iteration 77 RMS(Cart)= 0.00000351 RMS(Int)= 0.02951338 Iteration 78 RMS(Cart)= 0.00000345 RMS(Int)= 0.02950720 Iteration 79 RMS(Cart)= 0.00000339 RMS(Int)= 0.02950112 Iteration 80 RMS(Cart)= 0.00000334 RMS(Int)= 0.02949515 Iteration 81 RMS(Cart)= 0.00000328 RMS(Int)= 0.02948927 Iteration 82 RMS(Cart)= 0.00000323 RMS(Int)= 0.02948349 Iteration 83 RMS(Cart)= 0.00000317 RMS(Int)= 0.02947781 Iteration 84 RMS(Cart)= 0.00000312 RMS(Int)= 0.02947223 Iteration 85 RMS(Cart)= 0.00000307 RMS(Int)= 0.02946674 Iteration 86 RMS(Cart)= 0.00000302 RMS(Int)= 0.02946134 Iteration 87 RMS(Cart)= 0.00000297 RMS(Int)= 0.02945603 Iteration 88 RMS(Cart)= 0.00000292 RMS(Int)= 0.02945081 Iteration 89 RMS(Cart)= 0.00000287 RMS(Int)= 0.02944567 Iteration 90 RMS(Cart)= 0.00000282 RMS(Int)= 0.02944062 Iteration 91 RMS(Cart)= 0.00000277 RMS(Int)= 0.02943566 Iteration 92 RMS(Cart)= 0.00000273 RMS(Int)= 0.02943078 Iteration 93 RMS(Cart)= 0.00000268 RMS(Int)= 0.02942598 Iteration 94 RMS(Cart)= 0.00000264 RMS(Int)= 0.02942126 Iteration 95 RMS(Cart)= 0.00000259 RMS(Int)= 0.02941661 Iteration 96 RMS(Cart)= 0.00000255 RMS(Int)= 0.02941205 Iteration 97 RMS(Cart)= 0.00000251 RMS(Int)= 0.02940756 Iteration 98 RMS(Cart)= 0.00000247 RMS(Int)= 0.02940314 Iteration 99 RMS(Cart)= 0.00000242 RMS(Int)= 0.02939880 Iteration100 RMS(Cart)= 0.00000238 RMS(Int)= 0.02939453 New curvilinear step not converged. ITry= 4 IFail=1 DXMaxC= 1.65D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00162994 RMS(Int)= 0.02614721 Iteration 2 RMS(Cart)= 0.00042351 RMS(Int)= 0.02538933 Iteration 3 RMS(Cart)= 0.00039236 RMS(Int)= 0.02468670 Iteration 4 RMS(Cart)= 0.00036492 RMS(Int)= 0.02403277 Iteration 5 RMS(Cart)= 0.00034059 RMS(Int)= 0.02342205 Iteration 6 RMS(Cart)= 0.00031890 RMS(Int)= 0.02284992 Iteration 7 RMS(Cart)= 0.00029944 RMS(Int)= 0.02231239 Iteration 8 RMS(Cart)= 0.00028190 RMS(Int)= 0.02180609 Iteration 9 RMS(Cart)= 0.00026603 RMS(Int)= 0.02132806 Iteration 10 RMS(Cart)= 0.00025161 RMS(Int)= 0.02087574 Iteration 11 RMS(Cart)= 0.00023845 RMS(Int)= 0.02044689 Iteration 12 RMS(Cart)= 0.00022640 RMS(Int)= 0.02003953 Iteration 13 RMS(Cart)= 0.00021534 RMS(Int)= 0.01965192 Iteration 14 RMS(Cart)= 0.00020516 RMS(Int)= 0.01928251 Iteration 15 RMS(Cart)= 0.00019575 RMS(Int)= 0.01892991 Iteration 16 RMS(Cart)= 0.00018704 RMS(Int)= 0.01859289 Iteration 17 RMS(Cart)= 0.00017895 RMS(Int)= 0.01827034 Iteration 18 RMS(Cart)= 0.00017143 RMS(Int)= 0.01796124 Iteration 19 RMS(Cart)= 0.00016442 RMS(Int)= 0.01766470 Iteration 20 RMS(Cart)= 0.00015788 RMS(Int)= 0.01737988 Iteration 21 RMS(Cart)= 0.00015175 RMS(Int)= 0.01710605 Iteration 22 RMS(Cart)= 0.00014601 RMS(Int)= 0.01684251 Iteration 23 RMS(Cart)= 0.00014062 RMS(Int)= 0.01658865 Iteration 24 RMS(Cart)= 0.00013554 RMS(Int)= 0.01634388 Iteration 25 RMS(Cart)= 0.00013077 RMS(Int)= 0.01610769 Iteration 26 RMS(Cart)= 0.00012626 RMS(Int)= 0.01587959 Iteration 27 RMS(Cart)= 0.00012200 RMS(Int)= 0.01565914 Iteration 28 RMS(Cart)= 0.00011798 RMS(Int)= 0.01544592 Iteration 29 RMS(Cart)= 0.00011417 RMS(Int)= 0.01523954 Iteration 30 RMS(Cart)= 0.00011055 RMS(Int)= 0.01503967 Iteration 31 RMS(Cart)= 0.00010712 RMS(Int)= 0.01484596 Iteration 32 RMS(Cart)= 0.00010387 RMS(Int)= 0.01465812 Iteration 33 RMS(Cart)= 0.00010077 RMS(Int)= 0.01447585 Iteration 34 RMS(Cart)= 0.00009782 RMS(Int)= 0.01429890 Iteration 35 RMS(Cart)= 0.00009500 RMS(Int)= 0.01412701 Iteration 36 RMS(Cart)= 0.00009232 RMS(Int)= 0.01395995 Iteration 37 RMS(Cart)= 0.00008976 RMS(Int)= 0.01379750 Iteration 38 RMS(Cart)= 0.00008731 RMS(Int)= 0.01363947 Iteration 39 RMS(Cart)= 0.00008497 RMS(Int)= 0.01348565 Iteration 40 RMS(Cart)= 0.00008273 RMS(Int)= 0.01333587 Iteration 41 RMS(Cart)= 0.00008059 RMS(Int)= 0.01318996 Iteration 42 RMS(Cart)= 0.00007853 RMS(Int)= 0.01304775 Iteration 43 RMS(Cart)= 0.00007656 RMS(Int)= 0.01290911 Iteration 44 RMS(Cart)= 0.00007467 RMS(Int)= 0.01277388 Iteration 45 RMS(Cart)= 0.00007285 RMS(Int)= 0.01264193 Iteration 46 RMS(Cart)= 0.00007110 RMS(Int)= 0.01251314 Iteration 47 RMS(Cart)= 0.00006942 RMS(Int)= 0.01238737 Iteration 48 RMS(Cart)= 0.00006780 RMS(Int)= 0.01226453 Iteration 49 RMS(Cart)= 0.00006625 RMS(Int)= 0.01214450 Iteration 50 RMS(Cart)= 0.00006475 RMS(Int)= 0.01202718 Iteration 51 RMS(Cart)= 0.00006330 RMS(Int)= 0.01191248 Iteration 52 RMS(Cart)= 0.00006191 RMS(Int)= 0.01180029 Iteration 53 RMS(Cart)= 0.00006056 RMS(Int)= 0.01169053 Iteration 54 RMS(Cart)= 0.00005927 RMS(Int)= 0.01158312 Iteration 55 RMS(Cart)= 0.00005801 RMS(Int)= 0.01147797 Iteration 56 RMS(Cart)= 0.00005680 RMS(Int)= 0.01137502 Iteration 57 RMS(Cart)= 0.00005563 RMS(Int)= 0.01127419 Iteration 58 RMS(Cart)= 0.00005450 RMS(Int)= 0.01117541 Iteration 59 RMS(Cart)= 0.00005340 RMS(Int)= 0.01107860 Iteration 60 RMS(Cart)= 0.00005234 RMS(Int)= 0.01098372 Iteration 61 RMS(Cart)= 0.00005131 RMS(Int)= 0.01089070 New curvilinear step failed, DQL= 3.15D+00 SP=-8.12D-02. ITry= 5 IFail=1 DXMaxC= 6.54D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.01079183 RMS(Int)= 0.00482062 Iteration 2 RMS(Cart)= 0.00168939 RMS(Int)= 0.00184823 Iteration 3 RMS(Cart)= 0.00090938 RMS(Int)= 0.00082413 Iteration 4 RMS(Cart)= 0.00001208 RMS(Int)= 0.00082003 Iteration 5 RMS(Cart)= 0.00000032 RMS(Int)= 0.00082003 ITry= 6 IFail=0 DXMaxC= 8.62D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25974 -0.00250 0.00000 0.00304 0.00152 2.26126 R2 2.25125 0.00086 0.00000 -0.00103 -0.00052 2.25074 R3 2.59911 -0.00145 0.00000 -0.00061 -0.00068 2.59843 R4 2.87223 -0.00042 0.00000 0.00747 0.00388 2.87610 R5 2.80802 -0.00459 0.00000 -0.01223 -0.00642 2.80160 R6 2.66137 -0.00752 0.00000 -0.04124 -0.02035 2.64102 R7 2.87250 -0.00165 0.00000 0.00224 0.00140 2.87390 R8 2.51698 -0.00367 0.00000 -0.00351 -0.00143 2.51555 R9 2.02658 -0.00007 0.00000 -0.00017 -0.00008 2.02649 R10 2.03935 0.00028 0.00000 0.00740 0.00366 2.04301 R11 2.90181 0.00253 0.00000 0.00582 0.00237 2.90418 R12 2.89873 -0.00266 0.00000 0.01355 0.00612 2.90485 R13 3.89156 0.00064 0.00000 -0.01549 -0.00784 3.88372 R14 2.74286 0.00221 0.00000 -0.00162 -0.00083 2.74203 R15 2.03377 0.00098 0.00000 0.00780 0.00271 2.03648 R16 2.89055 -0.00002 0.00000 -0.00673 -0.00337 2.88718 R17 4.43927 -0.00146 0.00000 0.08050 0.03937 4.47864 R18 2.52223 0.00708 0.00000 -0.05589 -0.02578 2.49646 R19 2.02272 0.00009 0.00000 0.00055 0.00028 2.02299 R20 3.33064 0.00500 0.00000 0.00156 0.00111 3.33175 R21 4.55820 0.00238 0.00000 -0.01021 -0.00513 4.55307 R22 2.03708 0.00063 0.00000 0.00262 0.00131 2.03839 R23 2.05534 -0.00002 0.00000 -0.00043 -0.00022 2.05513 R24 2.93760 0.00149 0.00000 -0.00669 -0.00400 2.93360 R25 2.04126 0.00035 0.00000 0.00083 0.00042 2.04168 R26 2.04470 -0.00007 0.00000 0.00035 0.00018 2.04488 R27 2.08858 -0.00092 0.00000 -0.00246 -0.00047 2.08810 R28 2.79524 0.00041 0.00000 0.02116 0.01079 2.80604 R29 2.21854 -0.00744 0.00000 0.03703 0.01974 2.23828 A1 2.17255 -0.00044 0.00000 -0.00074 -0.00039 2.17216 A2 2.27258 0.00061 0.00000 0.00286 0.00143 2.27401 A3 1.83356 -0.00016 0.00000 -0.00281 -0.00139 1.83217 A4 2.08579 -0.00080 0.00000 -0.00036 -0.00037 2.08542 A5 2.44834 -0.00137 0.00000 -0.00305 -0.00179 2.44656 A6 1.74509 0.00211 0.00000 0.00138 0.00110 1.74619 A7 1.97347 -0.00121 0.00000 -0.01093 -0.00585 1.96761 A8 2.07377 -0.00031 0.00000 -0.00264 -0.00136 2.07241 A9 2.08702 0.00010 0.00000 0.00050 0.00027 2.08728 A10 2.11943 0.00018 0.00000 0.00333 0.00166 2.12110 A11 1.92972 -0.00033 0.00000 -0.02328 -0.01151 1.91821 A12 1.92242 -0.00001 0.00000 -0.00478 -0.00212 1.92030 A13 1.82757 -0.00101 0.00000 -0.00799 -0.00416 1.82341 A14 1.45023 -0.00086 0.00000 -0.00716 -0.00390 1.44634 A15 1.95143 0.00006 0.00000 -0.00135 -0.00103 1.95040 A16 1.89217 0.00056 0.00000 0.01786 0.00903 1.90120 A17 1.93652 0.00069 0.00000 0.01944 0.00958 1.94611 A18 2.47158 -0.00016 0.00000 0.02385 0.01202 2.48360 A19 2.09892 0.00091 0.00000 0.02253 0.00992 2.10884 A20 2.03462 0.00032 0.00000 0.01499 0.00749 2.04210 A21 1.76414 -0.00052 0.00000 0.01066 0.00547 1.76961 A22 1.95062 -0.00124 0.00000 0.02227 0.01050 1.96111 A23 1.97637 -0.00074 0.00000 -0.02779 -0.01261 1.96376 A24 1.96351 -0.00131 0.00000 -0.01931 -0.00956 1.95394 A25 1.51811 0.00109 0.00000 -0.01086 -0.00546 1.51265 A26 1.67352 0.00120 0.00000 -0.07460 -0.03638 1.63714 A27 2.03277 0.00102 0.00000 -0.00234 -0.00151 2.03126 A28 2.15936 -0.00125 0.00000 -0.00304 -0.00135 2.15801 A29 2.09077 0.00022 0.00000 0.00541 0.00287 2.09364 A30 1.89569 -0.00004 0.00000 -0.00135 -0.00084 1.89486 A31 1.82698 0.00187 0.00000 0.00704 0.00346 1.83044 A32 1.99117 -0.00231 0.00000 -0.01056 -0.00491 1.98626 A33 1.88870 -0.00060 0.00000 -0.00131 -0.00060 1.88810 A34 1.92038 0.00078 0.00000 0.00268 0.00124 1.92162 A35 1.93639 0.00037 0.00000 0.00387 0.00182 1.93821 A36 1.92239 0.00082 0.00000 0.00428 0.00183 1.92423 A37 1.89694 0.00004 0.00000 0.00350 0.00188 1.89882 A38 1.91891 -0.00026 0.00000 -0.00458 -0.00224 1.91667 A39 1.89809 -0.00022 0.00000 -0.00241 -0.00122 1.89687 A40 1.93412 -0.00040 0.00000 -0.00089 -0.00025 1.93387 A41 1.89263 0.00001 0.00000 0.00015 0.00002 1.89265 A42 2.21206 -0.00214 0.00000 0.00455 0.00182 2.21388 A43 1.70441 0.00191 0.00000 0.00165 0.00118 1.70559 A44 1.72570 -0.00228 0.00000 -0.03144 -0.01563 1.71007 A45 1.76860 0.00232 0.00000 -0.01661 -0.00831 1.76028 A46 2.06165 0.00038 0.00000 0.00336 0.00195 2.06360 A47 3.43011 -0.00037 0.00000 -0.02979 -0.01446 3.41566 A48 1.99413 0.00051 0.00000 0.04718 0.02324 2.01737 A49 0.81884 -0.00165 0.00000 0.01281 0.00619 0.82503 A50 1.08779 -0.00166 0.00000 0.02451 0.01203 1.09982 A51 2.58352 0.00101 0.00000 -0.01487 -0.00815 2.57537 A52 1.93828 -0.00025 0.00000 -0.01272 -0.00756 1.93072 A53 2.21165 -0.00112 0.00000 0.07662 0.03761 2.24926 A54 1.67355 -0.00122 0.00000 -0.03062 -0.01548 1.65807 A55 0.38340 0.00196 0.00000 -0.07123 -0.03375 0.34965 A56 4.14993 -0.00137 0.00000 0.06390 0.03006 4.17998 A57 2.68125 -0.00281 0.00000 -0.08423 -0.04484 2.63641 A58 2.42292 -0.00150 0.00000 0.11922 0.05684 2.47976 A59 3.06815 -0.00247 0.00000 0.13689 0.06609 3.13424 D1 -2.98529 0.00165 0.00000 0.00047 0.00010 -2.98519 D2 0.24909 0.00159 0.00000 0.00742 0.00356 0.25265 D3 0.38327 0.00255 0.00000 -0.00992 -0.00506 0.37820 D4 -1.54273 -0.00122 0.00000 0.00864 0.00413 -1.53860 D5 2.74632 -0.00173 0.00000 -0.03854 -0.01911 2.72722 D6 -2.85850 0.00254 0.00000 -0.01772 -0.00896 -2.86746 D7 1.49868 -0.00123 0.00000 0.00084 0.00024 1.49892 D8 -0.49545 -0.00174 0.00000 -0.04634 -0.02300 -0.51845 D9 -3.09191 -0.00022 0.00000 0.02700 0.01399 -3.07792 D10 0.12643 0.00042 0.00000 0.04670 0.02365 0.15008 D11 0.22889 0.00068 0.00000 0.14026 0.06831 0.29721 D12 2.76854 -0.00144 0.00000 -0.05647 -0.02852 2.74002 D13 0.08729 0.00137 0.00000 0.02776 0.01632 0.10361 D14 -3.01731 -0.00007 0.00000 0.11373 0.05535 -2.96196 D15 -0.47766 -0.00220 0.00000 -0.08301 -0.04149 -0.51914 D16 3.12428 0.00061 0.00000 0.00123 0.00335 3.12763 D17 3.08829 -0.00009 0.00000 -0.02690 -0.01347 3.07482 D18 0.92276 0.00008 0.00000 -0.00561 -0.00280 0.91995 D19 -1.16033 -0.00015 0.00000 -0.02158 -0.01067 -1.17100 D20 -1.56962 0.00065 0.00000 -0.02734 -0.01371 -1.58333 D21 -0.13476 -0.00049 0.00000 -0.01038 -0.00516 -0.13992 D22 -2.30029 -0.00032 0.00000 0.01090 0.00550 -2.29479 D23 1.89981 -0.00055 0.00000 -0.00507 -0.00236 1.89744 D24 1.49053 0.00025 0.00000 -0.01083 -0.00541 1.48512 D25 -0.12165 -0.00045 0.00000 0.00887 0.00458 -0.11707 D26 2.99375 -0.00076 0.00000 0.01005 0.00524 2.99900 D27 3.10297 -0.00004 0.00000 -0.00782 -0.00382 3.09915 D28 -0.06481 -0.00035 0.00000 -0.00664 -0.00316 -0.06797 D29 -0.86551 0.00005 0.00000 -0.02103 -0.01052 -0.87602 D30 -2.94330 -0.00020 0.00000 -0.02275 -0.01126 -2.95457 D31 1.27077 -0.00008 0.00000 -0.02236 -0.01111 1.25966 D32 -3.01843 0.00045 0.00000 0.01330 0.00645 -3.01199 D33 1.18696 0.00020 0.00000 0.01158 0.00570 1.19265 D34 -0.88216 0.00032 0.00000 0.01198 0.00585 -0.87630 D35 1.14997 -0.00079 0.00000 -0.02221 -0.01124 1.13873 D36 -0.92783 -0.00103 0.00000 -0.02392 -0.01199 -0.93982 D37 -2.99695 -0.00092 0.00000 -0.02353 -0.01183 -3.00878 D38 0.96495 -0.00161 0.00000 -0.02331 -0.01182 0.95314 D39 -1.11284 -0.00185 0.00000 -0.02502 -0.01256 -1.12541 D40 3.10123 -0.00174 0.00000 -0.02463 -0.01241 3.08882 D41 -2.74484 -0.00252 0.00000 0.00276 0.00118 -2.74365 D42 -0.84919 0.00101 0.00000 -0.00715 -0.00352 -0.85271 D43 1.30223 0.00372 0.00000 0.04828 0.02388 1.32611 D44 -0.68453 -0.00317 0.00000 -0.01981 -0.01002 -0.69456 D45 1.21112 0.00036 0.00000 -0.02971 -0.01473 1.19639 D46 -2.92065 0.00307 0.00000 0.02572 0.01267 -2.90798 D47 1.46477 -0.00227 0.00000 0.00315 0.00125 1.46602 D48 -2.92277 0.00126 0.00000 -0.00675 -0.00346 -2.92623 D49 -0.77135 0.00397 0.00000 0.04867 0.02394 -0.74741 D50 2.32116 0.00055 0.00000 -0.00992 -0.00502 2.31615 D51 0.33255 0.00179 0.00000 -0.00266 -0.00140 0.33115 D52 3.10505 -0.00173 0.00000 -0.00883 -0.00479 3.10025 D53 -0.01144 -0.00141 0.00000 -0.00983 -0.00537 -0.01681 D54 -0.67577 -0.00119 0.00000 -0.00291 -0.00134 -0.67711 D55 2.49092 -0.00086 0.00000 -0.00391 -0.00191 2.48901 D56 0.93298 -0.00015 0.00000 -0.00664 -0.00314 0.92983 D57 -2.18352 0.00018 0.00000 -0.00764 -0.00372 -2.18723 D58 1.22408 -0.00030 0.00000 -0.07362 -0.03603 1.18804 D59 -1.89241 0.00002 0.00000 -0.07463 -0.03661 -1.92902 D60 2.78513 0.00000 0.00000 -0.02658 -0.01315 2.77198 D61 -1.48366 0.00022 0.00000 -0.02519 -0.01249 -1.49616 D62 0.63621 0.00062 0.00000 -0.02171 -0.01073 0.62548 D63 -0.95180 0.00107 0.00000 -0.00421 -0.00255 -0.95434 D64 1.06259 0.00130 0.00000 -0.00282 -0.00189 1.06070 D65 -3.10071 0.00169 0.00000 0.00066 -0.00013 -3.10084 D66 1.02443 0.00003 0.00000 -0.03373 -0.01684 1.00760 D67 3.03882 0.00025 0.00000 -0.03233 -0.01618 3.02264 D68 -1.12449 0.00065 0.00000 -0.02885 -0.01442 -1.13891 D69 0.72695 0.00059 0.00000 -0.01231 -0.00584 0.72112 D70 2.74134 0.00082 0.00000 -0.01092 -0.00518 2.73616 D71 -1.42197 0.00121 0.00000 -0.00744 -0.00342 -1.42539 D72 1.89002 0.00101 0.00000 -0.15740 -0.07799 1.81203 D73 -0.69151 0.00294 0.00000 0.02326 0.01091 -0.68060 D74 2.19724 -0.00178 0.00000 0.13088 0.06730 2.26454 D75 -0.37124 0.00103 0.00000 -0.18118 -0.08833 -0.45956 D76 -2.95276 0.00295 0.00000 -0.00053 0.00057 -2.95219 D77 -0.06401 -0.00176 0.00000 0.10710 0.05696 -0.00705 D78 -2.35989 0.00153 0.00000 -0.14379 -0.07121 -2.43109 D79 1.34177 0.00345 0.00000 0.03687 0.01769 1.35946 D80 -2.05266 -0.00126 0.00000 0.14449 0.07408 -1.97858 D81 -1.02754 -0.00148 0.00000 0.14559 0.07479 -0.95275 D82 1.09645 -0.00093 0.00000 0.13108 0.06774 1.16419 D83 0.15158 -0.00107 0.00000 0.03264 0.01626 0.16783 D84 2.22868 -0.00066 0.00000 0.03797 0.01889 2.24757 D85 -1.97570 -0.00103 0.00000 0.03611 0.01801 -1.95769 D86 -1.98388 0.00004 0.00000 0.03992 0.01991 -1.96397 D87 0.09322 0.00044 0.00000 0.04525 0.02255 0.11577 D88 2.17203 0.00008 0.00000 0.04339 0.02167 2.19370 D89 2.20976 0.00004 0.00000 0.03735 0.01869 2.22845 D90 -1.99633 0.00045 0.00000 0.04267 0.02132 -1.97500 D91 0.08248 0.00008 0.00000 0.04082 0.02044 0.10293 D92 2.26860 -0.00080 0.00000 -0.00019 -0.00044 2.26816 D93 1.80334 -0.00101 0.00000 0.01191 0.00554 1.80888 D94 0.62211 0.00226 0.00000 0.08280 0.04100 0.66311 D95 -2.82569 0.00183 0.00000 -0.01426 -0.00653 -2.83222 D96 3.07172 -0.00283 0.00000 0.06009 0.02949 3.10121 D97 -0.37608 -0.00326 0.00000 -0.03698 -0.01804 -0.39412 D98 -2.69377 0.00253 0.00000 -0.04545 -0.02231 -2.71607 D99 -2.80038 0.00141 0.00000 -0.08662 -0.04406 -2.84443 D100 2.74333 -0.00164 0.00000 0.05839 0.02833 2.77166 D101 2.50483 -0.00194 0.00000 0.05807 0.02818 2.53300 D102 -0.76549 -0.00025 0.00000 -0.07593 -0.03714 -0.80264 D103 -1.18534 -0.00042 0.00000 -0.09810 -0.04762 -1.23295 D104 -0.84010 -0.00087 0.00000 -0.07421 -0.03623 -0.87633 D105 -1.25994 -0.00103 0.00000 -0.09637 -0.04671 -1.30664 D106 2.94046 0.00229 0.00000 -0.20177 -0.10489 2.83557 D107 -2.82853 -0.00145 0.00000 -0.08809 -0.04393 -2.87246 Item Value Threshold Converged? Maximum Force 0.007521 0.000450 NO RMS Force 0.001730 0.000300 NO Maximum Displacement 0.086171 0.001800 NO RMS Displacement 0.013368 0.001200 NO Predicted change in Energy= 6.572674D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.236437 1.181964 -1.080630 2 8 0 0.542541 5.537259 -0.022205 3 6 0 0.801067 4.420793 -0.346615 4 6 0 0.463642 2.105563 -0.782766 5 8 0 -0.136682 3.449911 -0.608760 6 6 0 4.468516 3.679385 -1.330100 7 6 0 3.532961 4.282389 -0.293775 8 6 0 4.020773 1.614972 -0.266235 9 6 0 4.638105 2.359186 -1.348135 10 1 0 4.920798 4.313011 -2.067625 11 1 0 5.174113 1.840485 -2.116031 12 1 0 4.080564 0.539541 -0.231213 13 1 0 3.553181 5.361092 -0.363015 14 6 0 4.061490 2.248746 1.123349 15 1 0 3.280775 1.809460 1.724218 16 1 0 5.020046 1.947667 1.539563 17 6 0 3.919582 3.794593 1.111364 18 1 0 3.139837 4.075934 1.804278 19 1 0 4.841559 4.267583 1.423112 20 6 0 2.137011 3.782702 -0.699429 21 1 0 2.135621 4.022068 -1.778168 22 6 0 1.779321 2.373992 -0.395305 23 1 0 2.701482 1.633343 -0.332250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.549249 0.000000 3 C 3.479254 1.191039 0.000000 4 C 1.196607 3.515852 2.379995 0.000000 5 O 2.318663 2.272095 1.375030 1.482545 0.000000 6 C 5.332535 4.536030 3.868734 4.337684 4.666994 7 C 4.943697 3.254391 2.735908 3.794523 3.776045 8 C 4.355981 5.248046 4.271487 3.627763 4.557275 9 C 5.021809 5.350877 4.469466 4.220202 4.953276 10 H 6.113485 4.985145 4.466058 5.137113 5.333980 11 H 5.547950 6.285038 5.377020 4.902693 5.750362 12 H 4.446427 6.126866 5.082572 3.979794 5.137895 13 H 5.686941 3.034986 2.908361 4.507762 4.162703 14 C 4.946486 4.950719 4.184368 4.074099 4.697621 15 H 4.542214 4.944129 4.154078 3.782709 4.451166 16 H 5.923034 5.947465 5.241546 5.116538 5.784797 17 C 5.376167 3.965636 3.498995 4.287665 4.419379 18 H 5.300658 3.495348 3.196109 4.211552 4.117066 19 H 6.447931 4.709839 4.413727 5.357834 5.438748 20 C 3.541527 2.465652 1.521967 2.370634 2.299707 21 H 3.765556 2.813737 1.997338 2.731177 2.618824 22 C 2.440057 3.416883 2.269085 1.397566 2.207766 23 H 3.065157 4.471881 3.373672 2.331069 3.381058 6 7 8 9 10 6 C 0.000000 7 C 1.520804 0.000000 8 C 2.365182 2.711795 0.000000 9 C 1.331169 2.455958 1.451021 0.000000 10 H 1.072374 2.252460 3.366671 2.101194 0.000000 11 H 2.120639 3.460764 2.191528 1.070523 2.485940 12 H 3.349132 3.783212 1.077661 2.206689 4.279893 13 H 2.145048 1.081113 3.776431 3.340504 2.423746 14 C 2.869113 2.534420 1.527832 2.540259 3.896398 15 H 3.773090 3.201761 2.132446 3.403512 4.830686 16 H 3.396763 3.320162 2.090488 2.941773 4.314686 17 C 2.505064 1.536827 2.580459 2.936973 3.373005 18 H 3.427384 2.144527 3.334577 3.889697 4.268450 19 H 2.839950 2.158785 3.250220 3.370933 3.491932 20 C 2.417505 1.537178 2.904354 2.950032 3.146849 21 H 2.400123 2.055176 3.410843 3.035215 2.815252 22 C 3.132038 2.593751 2.369996 3.013428 4.052818 23 H 2.881735 2.776739 1.321069 2.304209 3.888125 11 12 13 14 15 11 H 0.000000 12 H 2.537882 0.000000 13 H 4.253841 4.852099 0.000000 14 C 3.449375 2.180959 3.486310 0.000000 15 H 4.281729 2.464968 4.128540 1.078671 0.000000 16 H 3.660409 2.449713 4.174083 1.087526 1.754498 17 C 3.975986 3.524741 2.182192 1.552394 2.173573 18 H 4.950185 4.187394 2.553360 2.156786 2.272263 19 H 4.304292 4.149000 2.458848 2.184965 2.927300 20 C 3.873365 3.809819 2.147097 3.062541 3.328055 21 H 3.755780 4.278302 2.409382 3.907997 4.298106 22 C 3.843194 2.947517 3.474248 2.744138 2.658090 23 H 3.055926 1.763088 3.823931 2.084972 2.143748 16 17 18 19 20 16 H 0.000000 17 C 2.192148 0.000000 18 H 2.852154 1.080410 0.000000 19 H 2.329684 1.082104 1.754388 0.000000 20 C 4.085625 2.540998 2.712968 3.472013 0.000000 21 H 4.861109 3.403477 3.720923 4.198878 1.104977 22 C 3.798391 2.978067 3.096091 4.033564 1.484891 23 H 2.996368 2.870329 3.274623 3.821053 2.252375 21 22 23 21 H 0.000000 22 C 2.180691 0.000000 23 H 2.849014 1.184448 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.442002 2.233012 0.038817 2 8 0 -1.952938 -2.287190 -0.116959 3 6 0 -1.630493 -1.150272 0.031437 4 6 0 -1.800834 1.223414 0.000265 5 8 0 -2.498737 -0.084584 -0.002735 6 6 0 1.960617 -0.493228 1.311801 7 6 0 1.092144 -1.214515 0.292809 8 6 0 1.821182 1.359285 -0.152044 9 6 0 2.246884 0.791607 1.113651 10 1 0 2.270434 -1.006115 2.201152 11 1 0 2.741328 1.407409 1.836376 12 1 0 1.982212 2.401968 -0.371664 13 1 0 1.006301 -2.259505 0.556304 14 6 0 1.954688 0.473331 -1.389595 15 1 0 1.287195 0.844469 -2.151330 16 1 0 2.976223 0.623078 -1.731291 17 6 0 1.671991 -1.028797 -1.118263 18 1 0 0.949764 -1.380998 -1.840501 19 1 0 2.575401 -1.615035 -1.223728 20 6 0 -0.288216 -0.551462 0.426538 21 1 0 -0.428617 -0.582210 1.522128 22 6 0 -0.480829 0.795905 -0.167098 23 1 0 0.506381 1.445429 -0.247431 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2701622 0.7142277 0.5599641 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 801.1075113802 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 4.16D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\final project\Dielsalder_react_prod_ENDO_Qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.003010 0.001607 0.000289 Ang= 0.39 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.498153129 A.U. after 15 cycles NFock= 15 Conv=0.40D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.002791918 0.003129318 0.001142978 2 8 -0.000725431 -0.000355070 0.001487991 3 6 0.002991231 -0.000027612 0.006728953 4 6 -0.009185144 -0.000705884 -0.000093810 5 8 0.000926224 -0.003847570 -0.001809263 6 6 0.000018119 -0.001910590 -0.000562439 7 6 -0.009365464 0.004623338 0.009148885 8 6 0.003591293 -0.002317687 0.010885190 9 6 0.000056893 0.004298399 -0.000040717 10 1 -0.000562515 -0.000065021 -0.000303817 11 1 0.000581508 0.000444789 0.000072940 12 1 0.003308608 -0.000700523 -0.006538300 13 1 -0.000332341 0.000506442 0.002850242 14 6 0.006335939 -0.002792737 0.002222402 15 1 0.000487345 -0.001085311 0.000350759 16 1 -0.000009263 0.001550633 0.001073719 17 6 -0.001013030 -0.002699984 -0.000986688 18 1 0.000615029 0.001642428 0.000524820 19 1 0.000372109 -0.000841587 -0.000319257 20 6 0.007275744 0.006967639 -0.024904444 21 1 -0.001026981 -0.011604151 -0.004758962 22 6 0.018666914 0.006373814 0.011550974 23 1 -0.025798705 -0.000583073 -0.007722154 ------------------------------------------------------------------- Cartesian Forces: Max 0.025798705 RMS 0.006364660 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008402359 RMS 0.001699148 Search for a saddle point. Step number 36 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 35 36 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00615 -0.00293 0.00146 0.00598 0.00897 Eigenvalues --- 0.00974 0.01131 0.01462 0.01605 0.01790 Eigenvalues --- 0.01939 0.02463 0.02516 0.02646 0.02904 Eigenvalues --- 0.03121 0.03307 0.03646 0.03803 0.03991 Eigenvalues --- 0.04145 0.04392 0.04795 0.04978 0.05973 Eigenvalues --- 0.06311 0.07438 0.07906 0.07968 0.08582 Eigenvalues --- 0.10397 0.11914 0.11984 0.12358 0.12816 Eigenvalues --- 0.13697 0.14632 0.15959 0.17134 0.18235 Eigenvalues --- 0.21383 0.22178 0.23090 0.23935 0.24357 Eigenvalues --- 0.24981 0.25181 0.27068 0.28037 0.29235 Eigenvalues --- 0.29637 0.30017 0.30699 0.30743 0.31596 Eigenvalues --- 0.33370 0.34526 0.35594 0.35644 0.43314 Eigenvalues --- 0.55203 0.85451 0.866591000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D78 D75 D72 D106 D11 1 0.27267 0.26034 0.23958 0.22341 -0.21787 D14 A57 R20 D105 R18 1 -0.21741 0.21726 -0.17565 0.15837 -0.14846 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00064 0.01387 -0.00808 -0.00615 2 R2 -0.00082 0.00402 -0.01575 -0.00293 3 R3 -0.00022 -0.01206 0.00166 0.00146 4 R4 0.00957 0.00907 0.00440 0.00598 5 R5 0.00505 0.03630 0.00358 0.00897 6 R6 0.00430 -0.08158 -0.00104 0.00974 7 R7 0.00110 -0.00503 0.00365 0.01131 8 R8 -0.00601 -0.00239 -0.00006 0.01462 9 R9 -0.00065 0.00017 0.00075 0.01605 10 R10 -0.02738 -0.00018 0.00113 0.01790 11 R11 0.01212 0.00131 -0.00006 0.01939 12 R12 -0.10218 0.05133 -0.00071 0.02463 13 R13 -0.21493 -0.04410 0.00115 0.02516 14 R14 -0.00755 -0.00381 0.00014 0.02646 15 R15 0.01397 0.01232 -0.00016 0.02904 16 R16 -0.03206 -0.02985 0.00207 0.03121 17 R17 -0.17120 -0.11101 -0.00034 0.03307 18 R18 -0.17754 -0.14846 0.00045 0.03646 19 R19 -0.00071 -0.00124 -0.00042 0.03803 20 R20 -0.21687 -0.17565 0.00034 0.03991 21 R21 -0.11129 -0.11992 -0.00175 0.04145 22 R22 -0.00127 -0.00164 -0.00067 0.04392 23 R23 -0.00099 0.00183 0.00239 0.04795 24 R24 -0.02342 -0.00126 -0.00124 0.04978 25 R25 -0.00121 0.00024 -0.00098 0.05973 26 R26 -0.00117 0.00048 0.00243 0.06311 27 R27 0.00888 -0.01655 -0.00167 0.07438 28 R28 0.00896 -0.01806 0.00094 0.07906 29 R29 0.01445 0.11294 0.00185 0.07968 30 A1 0.00025 0.00712 -0.00193 0.08582 31 A2 -0.00563 -0.02384 -0.00027 0.10397 32 A3 0.00741 0.01738 -0.00534 0.11914 33 A4 -0.00115 -0.00999 0.00179 0.11984 34 A5 -0.00396 0.01512 -0.00076 0.12358 35 A6 0.00769 -0.00498 -0.00147 0.12816 36 A7 -0.00504 0.00442 0.00184 0.13697 37 A8 -0.00954 -0.00050 -0.00043 0.14632 38 A9 0.00569 -0.00002 -0.00259 0.15959 39 A10 0.00373 0.00062 -0.00270 0.17134 40 A11 -0.02300 0.00069 -0.00270 0.18235 41 A12 0.00029 0.00785 0.00395 0.21383 42 A13 0.12579 0.01507 0.00122 0.22178 43 A14 0.09073 0.04209 0.00001 0.23090 44 A15 0.01202 0.00999 0.00167 0.23935 45 A16 0.06276 -0.00547 -0.00519 0.24357 46 A17 -0.17045 -0.02793 -0.00366 0.24981 47 A18 -0.12134 -0.00419 0.00047 0.25181 48 A19 -0.00413 -0.02915 0.00238 0.27068 49 A20 0.04528 0.02525 0.00049 0.28037 50 A21 0.12062 0.00313 0.00178 0.29235 51 A22 0.15578 0.02176 0.00011 0.29637 52 A23 -0.03890 -0.02750 -0.00018 0.30017 53 A24 -0.03307 0.02168 0.00024 0.30699 54 A25 -0.10502 0.03665 -0.00033 0.30743 55 A26 -0.12926 0.07313 0.00190 0.31596 56 A27 -0.01528 -0.01917 0.00053 0.33370 57 A28 0.00704 0.01589 -0.00186 0.34526 58 A29 0.00812 0.00335 0.00017 0.35594 59 A30 0.02098 0.02098 -0.00014 0.35644 60 A31 -0.00281 -0.03054 -0.00225 0.43314 61 A32 -0.03024 -0.00560 -0.00224 0.55203 62 A33 -0.00473 -0.00198 0.00312 0.85451 63 A34 0.00201 0.00892 -0.00262 0.86659 64 A35 0.01567 0.00707 0.000001000.00000 65 A36 0.01276 -0.01044 0.000001000.00000 66 A37 -0.01524 -0.01611 0.000001000.00000 67 A38 0.00787 0.02562 0.000001000.00000 68 A39 -0.00426 -0.00806 0.000001000.00000 69 A40 -0.00415 0.00346 0.000001000.00000 70 A41 0.00243 0.00499 0.000001000.00000 71 A42 0.09539 0.05306 0.000001000.00000 72 A43 -0.04964 -0.03447 0.000001000.00000 73 A44 -0.00037 0.00178 0.000001000.00000 74 A45 -0.08748 -0.04985 0.000001000.00000 75 A46 0.04342 0.00357 0.000001000.00000 76 A47 -0.05001 -0.03269 0.000001000.00000 77 A48 -0.03895 0.01545 0.000001000.00000 78 A49 0.03999 0.04177 0.000001000.00000 79 A50 0.03625 0.06900 0.000001000.00000 80 A51 -0.05290 0.00689 0.000001000.00000 81 A52 -0.00093 0.08697 0.000001000.00000 82 A53 -0.02545 -0.05792 0.000001000.00000 83 A54 -0.01416 0.02176 0.000001000.00000 84 A55 -0.00234 0.03365 0.000001000.00000 85 A56 -0.02638 0.02905 0.000001000.00000 86 A57 -0.08697 0.21726 0.000001000.00000 87 A58 -0.02062 -0.09891 0.000001000.00000 88 A59 0.04527 -0.06042 0.000001000.00000 89 D1 0.01454 -0.01678 0.000001000.00000 90 D2 -0.00528 -0.02195 0.000001000.00000 91 D3 -0.16972 0.03996 0.000001000.00000 92 D4 -0.05211 0.11274 0.000001000.00000 93 D5 -0.01316 0.09729 0.000001000.00000 94 D6 -0.14776 0.04816 0.000001000.00000 95 D7 -0.03015 0.12095 0.000001000.00000 96 D8 0.00880 0.10550 0.000001000.00000 97 D9 0.02136 -0.06509 0.000001000.00000 98 D10 -0.00062 -0.06749 0.000001000.00000 99 D11 0.15358 -0.21787 0.000001000.00000 100 D12 -0.02277 0.11780 0.000001000.00000 101 D13 0.06420 -0.09946 0.000001000.00000 102 D14 0.18405 -0.21741 0.000001000.00000 103 D15 0.00769 0.11827 0.000001000.00000 104 D16 0.09466 -0.09899 0.000001000.00000 105 D17 -0.01275 0.02343 0.000001000.00000 106 D18 -0.01254 0.00507 0.000001000.00000 107 D19 0.11677 0.02545 0.000001000.00000 108 D20 0.08076 -0.01118 0.000001000.00000 109 D21 -0.01440 0.02490 0.000001000.00000 110 D22 -0.01419 0.00655 0.000001000.00000 111 D23 0.11512 0.02693 0.000001000.00000 112 D24 0.07911 -0.00970 0.000001000.00000 113 D25 0.00277 -0.00437 0.000001000.00000 114 D26 -0.00304 -0.00121 0.000001000.00000 115 D27 0.00438 -0.00585 0.000001000.00000 116 D28 -0.00142 -0.00269 0.000001000.00000 117 D29 -0.01724 -0.00527 0.000001000.00000 118 D30 -0.01032 0.02063 0.000001000.00000 119 D31 -0.00879 0.00922 0.000001000.00000 120 D32 0.00366 -0.01852 0.000001000.00000 121 D33 0.01059 0.00738 0.000001000.00000 122 D34 0.01212 -0.00403 0.000001000.00000 123 D35 0.03649 0.00149 0.000001000.00000 124 D36 0.04342 0.02739 0.000001000.00000 125 D37 0.04495 0.01598 0.000001000.00000 126 D38 0.05801 0.07817 0.000001000.00000 127 D39 0.06494 0.10407 0.000001000.00000 128 D40 0.06647 0.09266 0.000001000.00000 129 D41 0.07777 -0.02260 0.000001000.00000 130 D42 -0.01981 -0.08701 0.000001000.00000 131 D43 -0.09716 -0.09587 0.000001000.00000 132 D44 0.14602 -0.01653 0.000001000.00000 133 D45 0.04843 -0.08094 0.000001000.00000 134 D46 -0.02892 -0.08979 0.000001000.00000 135 D47 0.09015 -0.02658 0.000001000.00000 136 D48 -0.00744 -0.09099 0.000001000.00000 137 D49 -0.08478 -0.09985 0.000001000.00000 138 D50 0.02872 -0.07245 0.000001000.00000 139 D51 -0.04258 -0.14109 0.000001000.00000 140 D52 -0.00010 0.05794 0.000001000.00000 141 D53 0.00547 0.05469 0.000001000.00000 142 D54 -0.00932 -0.00377 0.000001000.00000 143 D55 -0.00375 -0.00702 0.000001000.00000 144 D56 -0.05708 0.04532 0.000001000.00000 145 D57 -0.05151 0.04207 0.000001000.00000 146 D58 -0.04405 0.11783 0.000001000.00000 147 D59 -0.03847 0.11458 0.000001000.00000 148 D60 -0.01370 0.02755 0.000001000.00000 149 D61 -0.01101 0.01958 0.000001000.00000 150 D62 -0.01114 0.00428 0.000001000.00000 151 D63 -0.01293 -0.03176 0.000001000.00000 152 D64 -0.01024 -0.03974 0.000001000.00000 153 D65 -0.01037 -0.05503 0.000001000.00000 154 D66 -0.09767 0.00440 0.000001000.00000 155 D67 -0.09498 -0.00357 0.000001000.00000 156 D68 -0.09511 -0.01887 0.000001000.00000 157 D69 -0.13307 -0.05111 0.000001000.00000 158 D70 -0.13038 -0.05908 0.000001000.00000 159 D71 -0.13050 -0.07437 0.000001000.00000 160 D72 -0.13147 0.23958 0.000001000.00000 161 D73 0.02707 -0.08687 0.000001000.00000 162 D74 0.10327 -0.07622 0.000001000.00000 163 D75 -0.19052 0.26034 0.000001000.00000 164 D76 -0.03197 -0.06611 0.000001000.00000 165 D77 0.04423 -0.05547 0.000001000.00000 166 D78 -0.10143 0.27267 0.000001000.00000 167 D79 0.05711 -0.05378 0.000001000.00000 168 D80 0.13332 -0.04313 0.000001000.00000 169 D81 0.06484 -0.10087 0.000001000.00000 170 D82 0.09961 -0.02704 0.000001000.00000 171 D83 0.02765 0.00442 0.000001000.00000 172 D84 0.01403 -0.02634 0.000001000.00000 173 D85 0.01188 -0.02317 0.000001000.00000 174 D86 0.02026 -0.02564 0.000001000.00000 175 D87 0.00664 -0.05640 0.000001000.00000 176 D88 0.00449 -0.05323 0.000001000.00000 177 D89 0.01480 -0.03352 0.000001000.00000 178 D90 0.00118 -0.06429 0.000001000.00000 179 D91 -0.00098 -0.06111 0.000001000.00000 180 D92 0.05473 0.02755 0.000001000.00000 181 D93 0.05963 0.04674 0.000001000.00000 182 D94 -0.01386 -0.13153 0.000001000.00000 183 D95 -0.12163 0.01930 0.000001000.00000 184 D96 0.15791 -0.05149 0.000001000.00000 185 D97 0.05014 0.09934 0.000001000.00000 186 D98 -0.16152 0.02824 0.000001000.00000 187 D99 -0.16450 0.08627 0.000001000.00000 188 D100 0.07634 -0.01317 0.000001000.00000 189 D101 0.07814 0.00181 0.000001000.00000 190 D102 -0.01319 0.11498 0.000001000.00000 191 D103 -0.04117 0.14089 0.000001000.00000 192 D104 -0.00687 0.13246 0.000001000.00000 193 D105 -0.03485 0.15837 0.000001000.00000 194 D106 -0.17237 0.22341 0.000001000.00000 195 D107 -0.18987 0.02578 0.000001000.00000 RFO step: Lambda0=5.568586175D-03 Lambda=-1.87778452D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.589 Iteration 1 RMS(Cart)= 0.04405219 RMS(Int)= 0.01304650 Iteration 2 RMS(Cart)= 0.00467643 RMS(Int)= 0.00754206 Iteration 3 RMS(Cart)= 0.00064589 RMS(Int)= 0.00745244 Iteration 4 RMS(Cart)= 0.00004009 RMS(Int)= 0.00745201 Iteration 5 RMS(Cart)= 0.00000248 RMS(Int)= 0.00745201 Iteration 6 RMS(Cart)= 0.00000024 RMS(Int)= 0.00745201 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26126 -0.00433 0.00000 0.00065 0.00065 2.26191 R2 2.25074 0.00023 0.00000 0.00158 0.00158 2.25232 R3 2.59843 0.00123 0.00000 -0.00987 -0.01218 2.58625 R4 2.87610 0.00027 0.00000 0.00761 0.00770 2.88380 R5 2.80160 -0.00406 0.00000 0.00186 -0.00091 2.80069 R6 2.64102 0.00417 0.00000 -0.01474 -0.01443 2.62659 R7 2.87390 -0.00087 0.00000 -0.01121 -0.00955 2.86435 R8 2.51555 -0.00320 0.00000 -0.01576 -0.01354 2.50201 R9 2.02649 -0.00007 0.00000 0.00013 0.00013 2.02662 R10 2.04301 -0.00085 0.00000 0.00215 0.00224 2.04525 R11 2.90418 0.00221 0.00000 0.01267 0.00875 2.91293 R12 2.90485 -0.00319 0.00000 -0.01022 -0.01227 2.89258 R13 3.88372 0.00093 0.00000 0.03968 0.03882 3.92253 R14 2.74203 0.00177 0.00000 -0.00736 -0.00735 2.73468 R15 2.03648 0.00048 0.00000 0.01430 -0.00465 2.03183 R16 2.88718 0.00255 0.00000 -0.01257 -0.01230 2.87489 R17 4.47864 -0.00236 0.00000 -0.05510 -0.05740 4.42124 R18 2.49646 0.00674 0.00000 0.09519 0.11399 2.61045 R19 2.02299 0.00002 0.00000 0.00001 0.00001 2.02300 R20 3.33175 0.00540 0.00000 0.00626 0.00855 3.34030 R21 4.55307 0.00199 0.00000 0.04216 0.04126 4.59433 R22 2.03839 0.00028 0.00000 0.00031 0.00031 2.03870 R23 2.05513 -0.00003 0.00000 0.00130 0.00130 2.05643 R24 2.93360 0.00255 0.00000 0.01815 0.01363 2.94723 R25 2.04168 0.00032 0.00000 0.00135 0.00135 2.04302 R26 2.04488 -0.00014 0.00000 -0.00050 -0.00050 2.04438 R27 2.08810 -0.00171 0.00000 -0.00898 -0.00885 2.07925 R28 2.80604 -0.00053 0.00000 -0.00103 0.00460 2.81063 R29 2.23828 -0.00840 0.00000 -0.05722 -0.05017 2.18811 A1 2.17216 -0.00100 0.00000 0.00258 0.00223 2.17440 A2 2.27401 0.00091 0.00000 -0.01404 -0.01393 2.26008 A3 1.83217 0.00007 0.00000 0.01297 0.01274 1.84491 A4 2.08542 0.00053 0.00000 -0.00494 -0.00589 2.07953 A5 2.44656 -0.00024 0.00000 -0.00286 -0.00403 2.44253 A6 1.74619 -0.00033 0.00000 0.00866 0.01052 1.75671 A7 1.96761 0.00049 0.00000 -0.00830 -0.00841 1.95921 A8 2.07241 0.00012 0.00000 -0.00089 -0.00050 2.07191 A9 2.08728 -0.00016 0.00000 0.00215 0.00186 2.08914 A10 2.12110 0.00000 0.00000 -0.00247 -0.00267 2.11843 A11 1.91821 0.00018 0.00000 0.00479 0.00550 1.92372 A12 1.92030 -0.00003 0.00000 -0.00156 -0.00060 1.91970 A13 1.82341 -0.00110 0.00000 -0.01358 -0.01618 1.80723 A14 1.44634 -0.00087 0.00000 0.00029 -0.00203 1.44431 A15 1.95040 -0.00023 0.00000 0.00502 0.00337 1.95377 A16 1.90120 -0.00006 0.00000 0.00201 0.00201 1.90321 A17 1.94611 0.00119 0.00000 0.00225 0.00472 1.95083 A18 2.48360 -0.00007 0.00000 -0.01018 -0.00773 2.47587 A19 2.10884 0.00097 0.00000 -0.00385 -0.02266 2.08618 A20 2.04210 -0.00027 0.00000 0.00960 0.00863 2.05073 A21 1.76961 -0.00082 0.00000 0.00437 0.00267 1.77228 A22 1.96111 -0.00170 0.00000 -0.00211 -0.00084 1.96028 A23 1.96376 -0.00031 0.00000 -0.00276 0.01558 1.97933 A24 1.95394 -0.00075 0.00000 -0.00656 -0.00061 1.95333 A25 1.51265 0.00091 0.00000 -0.00096 0.00110 1.51375 A26 1.63714 0.00133 0.00000 0.05105 0.05288 1.69002 A27 2.03126 0.00095 0.00000 0.00388 0.00203 2.03328 A28 2.15801 -0.00098 0.00000 -0.00105 -0.00008 2.15793 A29 2.09364 0.00002 0.00000 -0.00283 -0.00191 2.09172 A30 1.89486 0.00002 0.00000 0.00799 0.00616 1.90102 A31 1.83044 0.00212 0.00000 0.00240 0.00229 1.83273 A32 1.98626 -0.00216 0.00000 -0.01535 -0.01229 1.97397 A33 1.88810 -0.00060 0.00000 -0.00165 -0.00119 1.88690 A34 1.92162 0.00022 0.00000 0.00599 0.00674 1.92836 A35 1.93821 0.00051 0.00000 0.00102 -0.00149 1.93672 A36 1.92423 0.00054 0.00000 0.00516 0.00422 1.92845 A37 1.89882 -0.00006 0.00000 -0.00540 -0.00431 1.89451 A38 1.91667 -0.00029 0.00000 0.00363 0.00311 1.91977 A39 1.89687 0.00007 0.00000 0.00168 0.00235 1.89921 A40 1.93387 -0.00017 0.00000 -0.00394 -0.00402 1.92985 A41 1.89265 -0.00010 0.00000 -0.00132 -0.00149 1.89116 A42 2.21388 -0.00222 0.00000 -0.06151 -0.06619 2.14769 A43 1.70559 0.00136 0.00000 0.04326 0.04513 1.75072 A44 1.71007 -0.00111 0.00000 -0.00899 -0.00976 1.70031 A45 1.76028 0.00313 0.00000 0.03550 0.03656 1.79684 A46 2.06360 -0.00017 0.00000 -0.01758 -0.01851 2.04508 A47 3.41566 0.00026 0.00000 0.03427 0.03537 3.45103 A48 2.01737 -0.00070 0.00000 0.03785 0.03640 2.05377 A49 0.82503 -0.00210 0.00000 -0.02224 -0.02315 0.80188 A50 1.09982 -0.00252 0.00000 -0.02014 -0.02071 1.07911 A51 2.57537 0.00037 0.00000 0.03718 0.03551 2.61088 A52 1.93072 -0.00080 0.00000 0.01860 0.01314 1.94386 A53 2.24926 -0.00162 0.00000 -0.06756 -0.07328 2.17598 A54 1.65807 -0.00007 0.00000 0.00400 0.00345 1.66153 A55 0.34965 0.00171 0.00000 0.07450 0.08849 0.43814 A56 4.17998 -0.00243 0.00000 -0.04896 -0.06014 4.11984 A57 2.63641 -0.00235 0.00000 0.05795 0.04915 2.68556 A58 2.47976 -0.00114 0.00000 -0.11988 -0.13988 2.33988 A59 3.13424 -0.00261 0.00000 -0.13368 -0.15030 2.98394 D1 -2.98519 0.00078 0.00000 0.03674 0.03324 -2.95196 D2 0.25265 0.00097 0.00000 0.02260 0.02290 0.27555 D3 0.37820 0.00206 0.00000 0.08644 0.08283 0.46103 D4 -1.53860 -0.00229 0.00000 0.02861 0.02804 -1.51056 D5 2.72722 -0.00159 0.00000 -0.00925 -0.00836 2.71886 D6 -2.86746 0.00171 0.00000 0.10316 0.09522 -2.77224 D7 1.49892 -0.00264 0.00000 0.04533 0.04044 1.53935 D8 -0.51845 -0.00194 0.00000 0.00748 0.00404 -0.51441 D9 -3.07792 -0.00006 0.00000 -0.03365 -0.03213 -3.11005 D10 0.15008 0.00032 0.00000 -0.04098 -0.03731 0.11277 D11 0.29721 0.00030 0.00000 -0.12713 -0.13242 0.16479 D12 2.74002 -0.00131 0.00000 0.03039 0.02915 2.76917 D13 0.10361 0.00104 0.00000 -0.02756 -0.02000 0.08361 D14 -2.96196 -0.00015 0.00000 -0.11706 -0.12519 -3.08716 D15 -0.51914 -0.00176 0.00000 0.04045 0.03638 -0.48277 D16 3.12763 0.00058 0.00000 -0.01749 -0.01278 3.11486 D17 3.07482 0.00044 0.00000 0.01544 0.01484 3.08967 D18 0.91995 0.00063 0.00000 0.00692 0.00725 0.92720 D19 -1.17100 -0.00013 0.00000 0.01277 0.01109 -1.15991 D20 -1.58333 0.00110 0.00000 0.01844 0.01681 -1.56652 D21 -0.13992 -0.00029 0.00000 -0.00318 -0.00312 -0.14304 D22 -2.29479 -0.00010 0.00000 -0.01170 -0.01072 -2.30550 D23 1.89744 -0.00086 0.00000 -0.00586 -0.00688 1.89057 D24 1.48512 0.00037 0.00000 -0.00019 -0.00116 1.48396 D25 -0.11707 -0.00032 0.00000 -0.02082 -0.02154 -0.13861 D26 2.99900 -0.00094 0.00000 -0.02118 -0.01997 2.97903 D27 3.09915 0.00043 0.00000 -0.00202 -0.00346 3.09569 D28 -0.06797 -0.00020 0.00000 -0.00238 -0.00188 -0.06985 D29 -0.87602 0.00013 0.00000 0.01450 0.01609 -0.85993 D30 -2.95457 -0.00024 0.00000 0.01268 0.01336 -2.94120 D31 1.25966 0.00008 0.00000 0.01538 0.01593 1.27559 D32 -3.01199 0.00008 0.00000 0.00605 0.00716 -3.00482 D33 1.19265 -0.00029 0.00000 0.00423 0.00443 1.19709 D34 -0.87630 0.00003 0.00000 0.00693 0.00700 -0.86931 D35 1.13873 -0.00054 0.00000 -0.00177 -0.00132 1.13740 D36 -0.93982 -0.00090 0.00000 -0.00359 -0.00405 -0.94387 D37 -3.00878 -0.00058 0.00000 -0.00089 -0.00149 -3.01026 D38 0.95314 -0.00152 0.00000 0.00546 0.00616 0.95930 D39 -1.12541 -0.00188 0.00000 0.00363 0.00343 -1.12198 D40 3.08882 -0.00156 0.00000 0.00633 0.00599 3.09482 D41 -2.74365 -0.00203 0.00000 -0.06965 -0.06729 -2.81094 D42 -0.85271 0.00145 0.00000 -0.00961 -0.00979 -0.86250 D43 1.32611 0.00287 0.00000 0.04541 0.04331 1.36942 D44 -0.69456 -0.00242 0.00000 -0.07023 -0.06838 -0.76294 D45 1.19639 0.00106 0.00000 -0.01019 -0.01088 1.18551 D46 -2.90798 0.00248 0.00000 0.04483 0.04222 -2.86576 D47 1.46602 -0.00195 0.00000 -0.06092 -0.05943 1.40658 D48 -2.92623 0.00153 0.00000 -0.00087 -0.00193 -2.92816 D49 -0.74741 0.00294 0.00000 0.05415 0.05117 -0.69623 D50 2.31615 0.00095 0.00000 -0.01285 -0.01402 2.30213 D51 0.33115 0.00221 0.00000 -0.00620 -0.00702 0.32413 D52 3.10025 -0.00180 0.00000 -0.00391 -0.00596 3.09430 D53 -0.01681 -0.00118 0.00000 -0.00359 -0.00750 -0.02431 D54 -0.67711 -0.00128 0.00000 0.00032 0.00245 -0.67466 D55 2.48901 -0.00066 0.00000 0.00064 0.00091 2.48992 D56 0.92983 -0.00073 0.00000 0.00360 0.00704 0.93687 D57 -2.18723 -0.00011 0.00000 0.00392 0.00550 -2.18174 D58 1.18804 -0.00087 0.00000 0.06914 0.07486 1.26290 D59 -1.92902 -0.00025 0.00000 0.06946 0.07332 -1.85570 D60 2.77198 -0.00017 0.00000 0.01883 0.02134 2.79332 D61 -1.49616 0.00020 0.00000 0.02176 0.02394 -1.47221 D62 0.62548 0.00102 0.00000 0.01571 0.01655 0.64203 D63 -0.95434 0.00076 0.00000 0.02187 0.01583 -0.93851 D64 1.06070 0.00114 0.00000 0.02480 0.01843 1.07913 D65 -3.10084 0.00195 0.00000 0.01874 0.01104 -3.08981 D66 1.00760 0.00030 0.00000 0.01402 0.01739 1.02499 D67 3.02264 0.00068 0.00000 0.01695 0.02000 3.04264 D68 -1.13891 0.00149 0.00000 0.01089 0.01260 -1.12631 D69 0.72112 0.00110 0.00000 -0.01305 -0.01468 0.70643 D70 2.73616 0.00148 0.00000 -0.01013 -0.01208 2.72408 D71 -1.42539 0.00229 0.00000 -0.01618 -0.01947 -1.44486 D72 1.81203 0.00115 0.00000 0.18938 0.18685 1.99888 D73 -0.68060 0.00283 0.00000 0.04213 0.03683 -0.64376 D74 2.26454 -0.00231 0.00000 -0.13038 -0.10783 2.15671 D75 -0.45956 0.00098 0.00000 0.19506 0.21325 -0.24631 D76 -2.95219 0.00266 0.00000 0.04780 0.06324 -2.88895 D77 -0.00705 -0.00248 0.00000 -0.12470 -0.08143 -0.08848 D78 -2.43109 0.00102 0.00000 0.19916 0.19598 -2.23511 D79 1.35946 0.00271 0.00000 0.05190 0.04597 1.40543 D80 -1.97858 -0.00244 0.00000 -0.12060 -0.09870 -2.07728 D81 -0.95275 -0.00195 0.00000 -0.15004 -0.12828 -1.08103 D82 1.16419 -0.00212 0.00000 -0.11325 -0.08986 1.07434 D83 0.16783 -0.00125 0.00000 -0.02271 -0.02419 0.14365 D84 2.24757 -0.00096 0.00000 -0.02521 -0.02549 2.22207 D85 -1.95769 -0.00114 0.00000 -0.02814 -0.02826 -1.98595 D86 -1.96397 0.00009 0.00000 -0.02673 -0.02850 -1.99247 D87 0.11577 0.00038 0.00000 -0.02922 -0.02981 0.08596 D88 2.19370 0.00020 0.00000 -0.03215 -0.03258 2.16112 D89 2.22845 0.00038 0.00000 -0.02923 -0.03046 2.19799 D90 -1.97500 0.00066 0.00000 -0.03172 -0.03176 -2.00677 D91 0.10293 0.00049 0.00000 -0.03465 -0.03453 0.06839 D92 2.26816 -0.00083 0.00000 -0.03826 -0.04045 2.22771 D93 1.80888 -0.00126 0.00000 -0.03695 -0.03939 1.76949 D94 0.66311 0.00182 0.00000 -0.03478 -0.03077 0.63234 D95 -2.83222 0.00133 0.00000 0.05592 0.05986 -2.77237 D96 3.10121 -0.00256 0.00000 -0.14588 -0.14328 2.95793 D97 -0.39412 -0.00306 0.00000 -0.05518 -0.05266 -0.44678 D98 -2.71607 0.00212 0.00000 0.10276 0.10190 -2.61417 D99 -2.84443 0.00139 0.00000 0.11653 0.10238 -2.74205 D100 2.77166 -0.00170 0.00000 -0.08950 -0.09104 2.68061 D101 2.53300 -0.00187 0.00000 -0.09013 -0.09123 2.44177 D102 -0.80264 -0.00044 0.00000 0.04752 0.04814 -0.75449 D103 -1.23295 -0.00068 0.00000 0.06405 0.06541 -1.16754 D104 -0.87633 -0.00101 0.00000 0.04509 0.04493 -0.83140 D105 -1.30664 -0.00124 0.00000 0.06162 0.06219 -1.24445 D106 2.83557 0.00285 0.00000 0.24349 0.20913 3.04471 D107 -2.87246 -0.00019 0.00000 -0.07948 -0.04281 -2.91527 Item Value Threshold Converged? Maximum Force 0.008402 0.000450 NO RMS Force 0.001699 0.000300 NO Maximum Displacement 0.329459 0.001800 NO RMS Displacement 0.044352 0.001200 NO Predicted change in Energy=-8.384943D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.253561 1.176345 -0.906288 2 8 0 0.618870 5.540741 -0.022593 3 6 0 0.843313 4.418404 -0.355093 4 6 0 0.472312 2.105773 -0.701436 5 8 0 -0.113322 3.458075 -0.543880 6 6 0 4.492410 3.694673 -1.314824 7 6 0 3.526745 4.288340 -0.308572 8 6 0 4.023289 1.630311 -0.277870 9 6 0 4.655825 2.381052 -1.341107 10 1 0 4.961196 4.330306 -2.040319 11 1 0 5.201382 1.866468 -2.105043 12 1 0 4.087637 0.557041 -0.276143 13 1 0 3.538739 5.368770 -0.370997 14 6 0 4.037556 2.238869 1.116361 15 1 0 3.261380 1.778016 1.707163 16 1 0 4.998902 1.953140 1.538722 17 6 0 3.869974 3.789428 1.108953 18 1 0 3.059388 4.055741 1.772919 19 1 0 4.771994 4.270973 1.462290 20 6 0 2.162101 3.776117 -0.775879 21 1 0 2.163608 4.015029 -1.849921 22 6 0 1.809891 2.372243 -0.433510 23 1 0 2.650239 1.575786 -0.419306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.537620 0.000000 3 C 3.466683 1.191877 0.000000 4 C 1.196951 3.504469 2.367668 0.000000 5 O 2.314583 2.268335 1.368584 1.482063 0.000000 6 C 5.388239 4.481310 3.841977 4.366009 4.675800 7 C 4.932797 3.178998 2.686985 3.774586 3.740962 8 C 4.346543 5.191020 4.229855 3.607618 4.530235 9 C 5.073702 5.293308 4.433765 4.241077 4.953818 10 H 6.198966 4.938842 4.450249 5.185676 5.361982 11 H 5.627582 6.231876 5.344854 4.938773 5.763377 12 H 4.430194 6.077326 5.044006 3.956011 5.112312 13 H 5.678424 2.945605 2.858106 4.489912 4.125311 14 C 4.861455 4.887432 4.137480 4.004131 4.633859 15 H 4.421192 4.912536 4.131779 3.699686 4.390718 16 H 5.845498 5.873096 5.189699 5.052882 5.721616 17 C 5.281377 3.862275 3.420486 4.201942 4.325310 18 H 5.142441 3.374198 3.093695 4.076490 3.973771 19 H 6.359488 4.589730 4.331184 5.277979 5.343392 20 C 3.551231 2.462296 1.526040 2.377178 2.309226 21 H 3.845942 2.837805 2.034798 2.797276 2.683347 22 C 2.431362 3.409803 2.264331 1.389931 2.211325 23 H 2.971323 4.472662 3.368914 2.259170 3.346013 6 7 8 9 10 6 C 0.000000 7 C 1.515748 0.000000 8 C 2.357316 2.704185 0.000000 9 C 1.324007 2.445137 1.447131 0.000000 10 H 1.072442 2.249080 3.357957 2.093261 0.000000 11 H 2.114100 3.449228 2.186832 1.070526 2.476363 12 H 3.329780 3.773360 1.075199 2.187236 4.255932 13 H 2.145437 1.082299 3.770880 3.333984 2.426608 14 C 2.870004 2.547880 1.521324 2.538035 3.897673 15 H 3.784365 3.230376 2.131356 3.405889 4.842229 16 H 3.381153 3.321581 2.087114 2.931591 4.296729 17 C 2.504216 1.541459 2.570714 2.933237 3.376570 18 H 3.423169 2.145957 3.319270 3.879478 4.270017 19 H 2.850027 2.164925 3.249895 3.382947 3.508217 20 C 2.393206 1.530686 2.883837 2.912790 3.121036 21 H 2.410866 2.075716 3.408319 3.023229 2.821728 22 C 3.117924 2.575777 2.339619 2.987164 4.043090 23 H 2.947071 2.852801 1.381391 2.349584 3.944057 11 12 13 14 15 11 H 0.000000 12 H 2.509961 0.000000 13 H 4.247048 4.843865 0.000000 14 C 3.445376 2.184061 3.501048 0.000000 15 H 4.278358 2.471232 4.158028 1.078834 0.000000 16 H 3.650415 2.464393 4.176797 1.088216 1.754430 17 C 3.974945 3.523379 2.189587 1.559607 2.184954 18 H 4.941623 4.182924 2.559336 2.165388 2.287609 19 H 4.323411 4.157378 2.467188 2.188268 2.925193 20 C 3.827618 3.784161 2.143736 3.075880 3.371397 21 H 3.729540 4.258679 2.431217 3.932589 4.343060 22 C 3.814714 2.916822 3.460058 2.717054 2.653753 23 H 3.071568 1.767611 3.895959 2.173155 2.221770 16 17 18 19 20 16 H 0.000000 17 C 2.197984 0.000000 18 H 2.870104 1.081122 0.000000 19 H 2.330168 1.081837 1.753806 0.000000 20 C 4.089995 2.543541 2.716558 3.473589 0.000000 21 H 4.875774 3.423085 3.732164 4.223733 1.100294 22 C 3.772948 2.937950 3.043639 3.996660 1.487323 23 H 3.080988 2.953565 3.335181 3.912325 2.281859 21 22 23 21 H 0.000000 22 C 2.197745 0.000000 23 H 2.869386 1.157900 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.459871 2.205325 0.036689 2 8 0 -1.883548 -2.291702 -0.149309 3 6 0 -1.595145 -1.151766 0.045473 4 6 0 -1.799503 1.207032 0.032637 5 8 0 -2.480668 -0.108977 0.007221 6 6 0 2.006568 -0.556670 1.243097 7 6 0 1.083923 -1.219975 0.239980 8 6 0 1.801941 1.363732 -0.108614 9 6 0 2.276491 0.732024 1.103795 10 1 0 2.356963 -1.112099 2.090950 11 1 0 2.796075 1.311911 1.838498 12 1 0 1.955783 2.418170 -0.251956 13 1 0 1.000103 -2.278091 0.451493 14 6 0 1.884040 0.560223 -1.397822 15 1 0 1.202348 0.984407 -2.118410 16 1 0 2.898417 0.713046 -1.761004 17 6 0 1.587283 -0.957139 -1.193072 18 1 0 0.816818 -1.258774 -1.888935 19 1 0 2.472671 -1.547367 -1.388237 20 6 0 -0.267927 -0.550238 0.498740 21 1 0 -0.377982 -0.630602 1.590563 22 6 0 -0.470958 0.810622 -0.066033 23 1 0 0.431228 1.535161 -0.108856 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2758331 0.7248924 0.5679855 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 803.9013867071 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 4.07D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\final project\Dielsalder_react_prod_ENDO_Qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999848 -0.015437 -0.007324 -0.003515 Ang= -2.00 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.505126077 A.U. after 16 cycles NFock= 16 Conv=0.91D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000150683 -0.000646916 0.000109030 2 8 -0.000212372 0.001898468 0.002540991 3 6 0.003219521 -0.001589050 0.001113569 4 6 -0.005741661 0.001355453 0.003755015 5 8 -0.000863526 -0.001222373 -0.001929763 6 6 0.000775230 0.008766342 -0.000843685 7 6 -0.005057920 0.005562731 0.006661303 8 6 0.009159248 -0.004351204 0.010692447 9 6 0.000263446 -0.006283115 0.000016953 10 1 -0.000366984 0.000061177 -0.000418264 11 1 0.000067298 -0.000162361 0.000275597 12 1 0.001367463 -0.002471955 -0.004810354 13 1 0.000179274 -0.000466126 0.003445145 14 6 0.001366678 0.001785097 0.000610893 15 1 0.000822744 -0.000122268 -0.000054401 16 1 0.000299804 0.001111230 -0.000377287 17 6 -0.002874336 -0.003899141 -0.001483160 18 1 0.000758597 0.000716792 -0.000064215 19 1 0.000485429 -0.000527180 -0.000686844 20 6 -0.000452880 0.005170173 -0.008808709 21 1 -0.001308359 -0.010549881 -0.004396342 22 6 0.016740159 0.004498026 0.000952054 23 1 -0.018476173 0.001366080 -0.006299974 ------------------------------------------------------------------- Cartesian Forces: Max 0.018476173 RMS 0.004686514 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006821389 RMS 0.001352729 Search for a saddle point. Step number 37 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 34 35 36 37 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00283 0.00116 0.00283 0.00724 0.00849 Eigenvalues --- 0.00992 0.01218 0.01533 0.01618 0.01925 Eigenvalues --- 0.02146 0.02515 0.02533 0.02656 0.03012 Eigenvalues --- 0.03216 0.03484 0.03793 0.03967 0.04030 Eigenvalues --- 0.04150 0.04397 0.04808 0.05367 0.06156 Eigenvalues --- 0.06312 0.07395 0.07888 0.07981 0.08582 Eigenvalues --- 0.10699 0.11965 0.12181 0.12348 0.12865 Eigenvalues --- 0.13937 0.14775 0.15997 0.17367 0.18732 Eigenvalues --- 0.21500 0.22238 0.23533 0.24181 0.24544 Eigenvalues --- 0.25153 0.25215 0.27143 0.28206 0.29400 Eigenvalues --- 0.29640 0.30020 0.30704 0.30759 0.31673 Eigenvalues --- 0.33544 0.34571 0.35595 0.35644 0.43842 Eigenvalues --- 0.55432 0.85456 0.867501000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D75 D78 D72 D107 D11 1 0.38998 0.35131 0.32853 -0.24328 -0.24227 D14 D106 D96 A57 A58 1 -0.22073 0.21941 -0.18850 0.17156 -0.15713 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00123 0.00982 0.00640 -0.00283 2 R2 -0.00155 0.00811 -0.00189 0.00116 3 R3 0.00331 -0.02044 -0.00721 0.00283 4 R4 0.00904 0.00511 -0.00728 0.00724 5 R5 0.01514 0.01973 0.00486 0.00849 6 R6 -0.00022 -0.03192 0.00223 0.00992 7 R7 -0.00203 -0.00266 0.00551 0.01218 8 R8 -0.00927 0.01697 -0.00101 0.01533 9 R9 -0.00126 0.00062 0.00210 0.01618 10 R10 -0.02826 -0.00751 0.00017 0.01925 11 R11 0.01441 0.00041 -0.00183 0.02146 12 R12 -0.11254 0.00756 0.00048 0.02515 13 R13 -0.19734 0.06326 0.00148 0.02533 14 R14 -0.00876 -0.01822 0.00043 0.02656 15 R15 0.00599 -0.00034 -0.00060 0.03012 16 R16 -0.03396 -0.04014 0.00171 0.03216 17 R17 -0.14840 -0.03343 -0.00101 0.03484 18 R18 -0.17739 0.12063 0.00063 0.03793 19 R19 -0.00138 -0.00055 0.00018 0.03967 20 R20 -0.21032 -0.00981 -0.00093 0.04030 21 R21 -0.07913 0.11653 -0.00164 0.04150 22 R22 -0.00245 -0.00225 -0.00051 0.04397 23 R23 -0.00189 0.00310 -0.00229 0.04808 24 R24 -0.01958 -0.00118 0.00101 0.05367 25 R25 -0.00231 -0.00039 -0.00149 0.06156 26 R26 -0.00229 0.00056 0.00256 0.06312 27 R27 0.01413 -0.02547 -0.00125 0.07395 28 R28 -0.00195 -0.00744 0.00100 0.07888 29 R29 0.02054 -0.00034 0.00037 0.07981 30 A1 0.00531 0.00988 -0.00164 0.08582 31 A2 -0.00523 -0.03289 0.00153 0.10699 32 A3 0.00208 0.02741 -0.00084 0.11965 33 A4 0.00232 -0.01112 0.00248 0.12181 34 A5 -0.00002 -0.00151 -0.00099 0.12348 35 A6 0.00041 0.01439 0.00104 0.12865 36 A7 -0.00350 -0.01230 -0.00075 0.13937 37 A8 -0.01080 -0.00144 0.00126 0.14775 38 A9 0.00728 0.00457 -0.00168 0.15997 39 A10 0.00312 -0.00578 -0.00182 0.17367 40 A11 -0.02324 0.02252 -0.00355 0.18732 41 A12 0.00137 0.00016 0.00246 0.21500 42 A13 0.12705 -0.00370 0.00062 0.22238 43 A14 0.08715 0.01194 -0.00120 0.23533 44 A15 0.01369 -0.00665 -0.00204 0.24181 45 A16 0.06380 0.01251 0.00134 0.24544 46 A17 -0.17494 -0.02384 -0.00062 0.25153 47 A18 -0.13122 -0.04880 0.00078 0.25215 48 A19 -0.00574 -0.04561 0.00154 0.27143 49 A20 0.04793 0.02532 0.00140 0.28206 50 A21 0.12131 -0.00430 -0.00210 0.29400 51 A22 0.15680 0.01994 -0.00037 0.29640 52 A23 -0.03681 0.04170 0.00027 0.30020 53 A24 -0.02795 -0.00452 -0.00021 0.30704 54 A25 -0.11345 -0.01449 -0.00040 0.30759 55 A26 -0.14335 0.01255 -0.00133 0.31673 56 A27 -0.01195 -0.00210 0.00161 0.33544 57 A28 0.00487 0.00572 0.00153 0.34571 58 A29 0.00688 -0.00381 -0.00007 0.35595 59 A30 0.02221 0.01857 0.00021 0.35644 60 A31 -0.00318 -0.02068 0.00445 0.43842 61 A32 -0.03256 -0.00471 0.00432 0.55432 62 A33 -0.00525 0.00104 0.00116 0.85456 63 A34 0.00266 0.00192 0.00236 0.86750 64 A35 0.01695 0.00344 0.000001000.00000 65 A36 0.01356 0.01426 0.000001000.00000 66 A37 -0.01577 -0.01731 0.000001000.00000 67 A38 0.00821 0.01067 0.000001000.00000 68 A39 -0.00644 -0.00144 0.000001000.00000 69 A40 -0.00289 -0.00813 0.000001000.00000 70 A41 0.00267 0.00134 0.000001000.00000 71 A42 0.09016 -0.04858 0.000001000.00000 72 A43 -0.03954 0.03088 0.000001000.00000 73 A44 0.00148 0.00027 0.000001000.00000 74 A45 -0.07415 0.04985 0.000001000.00000 75 A46 0.05548 -0.01966 0.000001000.00000 76 A47 -0.03806 0.03114 0.000001000.00000 77 A48 -0.05804 -0.00412 0.000001000.00000 78 A49 0.02941 -0.02582 0.000001000.00000 79 A50 0.01886 -0.04142 0.000001000.00000 80 A51 -0.03591 0.02582 0.000001000.00000 81 A52 0.00572 0.04551 0.000001000.00000 82 A53 -0.00980 -0.08434 0.000001000.00000 83 A54 -0.02333 0.01449 0.000001000.00000 84 A55 -0.01552 0.09645 0.000001000.00000 85 A56 -0.00408 -0.03882 0.000001000.00000 86 A57 -0.07557 0.17156 0.000001000.00000 87 A58 -0.00131 -0.15713 0.000001000.00000 88 A59 0.05646 -0.13614 0.000001000.00000 89 D1 0.02116 0.06384 0.000001000.00000 90 D2 -0.00291 0.01582 0.000001000.00000 91 D3 -0.16168 0.06272 0.000001000.00000 92 D4 -0.07818 -0.00248 0.000001000.00000 93 D5 -0.02015 0.00165 0.000001000.00000 94 D6 -0.13526 0.11709 0.000001000.00000 95 D7 -0.05176 0.05189 0.000001000.00000 96 D8 0.00627 0.05601 0.000001000.00000 97 D9 0.02146 -0.06601 0.000001000.00000 98 D10 -0.00343 -0.08220 0.000001000.00000 99 D11 0.17613 -0.24227 0.000001000.00000 100 D12 -0.02759 0.09262 0.000001000.00000 101 D13 0.04797 -0.07894 0.000001000.00000 102 D14 0.21014 -0.22073 0.000001000.00000 103 D15 0.00642 0.11416 0.000001000.00000 104 D16 0.08199 -0.05740 0.000001000.00000 105 D17 -0.01237 -0.00048 0.000001000.00000 106 D18 -0.01473 -0.00761 0.000001000.00000 107 D19 0.11855 0.02224 0.000001000.00000 108 D20 0.09106 0.04074 0.000001000.00000 109 D21 -0.01717 -0.03324 0.000001000.00000 110 D22 -0.01953 -0.04036 0.000001000.00000 111 D23 0.11375 -0.01052 0.000001000.00000 112 D24 0.08626 0.00798 0.000001000.00000 113 D25 0.00273 -0.03727 0.000001000.00000 114 D26 -0.00657 -0.04690 0.000001000.00000 115 D27 0.00741 -0.00451 0.000001000.00000 116 D28 -0.00189 -0.01413 0.000001000.00000 117 D29 -0.01732 0.03230 0.000001000.00000 118 D30 -0.00779 0.03625 0.000001000.00000 119 D31 -0.00639 0.03876 0.000001000.00000 120 D32 0.00199 0.00793 0.000001000.00000 121 D33 0.01152 0.01188 0.000001000.00000 122 D34 0.01293 0.01439 0.000001000.00000 123 D35 0.03731 0.01401 0.000001000.00000 124 D36 0.04684 0.01796 0.000001000.00000 125 D37 0.04825 0.02047 0.000001000.00000 126 D38 0.04665 0.01949 0.000001000.00000 127 D39 0.05618 0.02344 0.000001000.00000 128 D40 0.05759 0.02595 0.000001000.00000 129 D41 0.06343 -0.05304 0.000001000.00000 130 D42 -0.00090 0.00186 0.000001000.00000 131 D43 -0.08575 0.01488 0.000001000.00000 132 D44 0.13062 -0.02343 0.000001000.00000 133 D45 0.06629 0.03147 0.000001000.00000 134 D46 -0.01857 0.04449 0.000001000.00000 135 D47 0.07323 -0.03940 0.000001000.00000 136 D48 0.00889 0.01550 0.000001000.00000 137 D49 -0.07596 0.02852 0.000001000.00000 138 D50 0.04561 0.00247 0.000001000.00000 139 D51 -0.01887 0.00635 0.000001000.00000 140 D52 -0.00379 -0.01836 0.000001000.00000 141 D53 0.00514 -0.00926 0.000001000.00000 142 D54 -0.00728 0.03263 0.000001000.00000 143 D55 0.00166 0.04173 0.000001000.00000 144 D56 -0.06269 0.01941 0.000001000.00000 145 D57 -0.05375 0.02851 0.000001000.00000 146 D58 -0.05026 0.07935 0.000001000.00000 147 D59 -0.04133 0.08845 0.000001000.00000 148 D60 -0.01889 0.01250 0.000001000.00000 149 D61 -0.01631 0.01175 0.000001000.00000 150 D62 -0.01619 -0.00038 0.000001000.00000 151 D63 -0.01361 0.03021 0.000001000.00000 152 D64 -0.01104 0.02946 0.000001000.00000 153 D65 -0.01091 0.01734 0.000001000.00000 154 D66 -0.09904 0.02371 0.000001000.00000 155 D67 -0.09646 0.02296 0.000001000.00000 156 D68 -0.09634 0.01083 0.000001000.00000 157 D69 -0.13349 -0.03090 0.000001000.00000 158 D70 -0.13091 -0.03165 0.000001000.00000 159 D71 -0.13079 -0.04378 0.000001000.00000 160 D72 -0.14884 0.32853 0.000001000.00000 161 D73 0.03517 0.01316 0.000001000.00000 162 D74 0.10824 -0.01447 0.000001000.00000 163 D75 -0.20780 0.38998 0.000001000.00000 164 D76 -0.02379 0.07461 0.000001000.00000 165 D77 0.04928 0.04697 0.000001000.00000 166 D78 -0.11757 0.35131 0.000001000.00000 167 D79 0.06643 0.03594 0.000001000.00000 168 D80 0.13950 0.00830 0.000001000.00000 169 D81 0.06050 -0.03501 0.000001000.00000 170 D82 0.09920 0.00975 0.000001000.00000 171 D83 0.03039 -0.02263 0.000001000.00000 172 D84 0.01523 -0.03617 0.000001000.00000 173 D85 0.01279 -0.04027 0.000001000.00000 174 D86 0.02274 -0.04484 0.000001000.00000 175 D87 0.00758 -0.05838 0.000001000.00000 176 D88 0.00515 -0.06248 0.000001000.00000 177 D89 0.01653 -0.04964 0.000001000.00000 178 D90 0.00137 -0.06318 0.000001000.00000 179 D91 -0.00106 -0.06728 0.000001000.00000 180 D92 0.05231 -0.02003 0.000001000.00000 181 D93 0.05322 -0.02082 0.000001000.00000 182 D94 -0.00790 -0.11235 0.000001000.00000 183 D95 -0.11594 0.05059 0.000001000.00000 184 D96 0.14763 -0.18850 0.000001000.00000 185 D97 0.03959 -0.02556 0.000001000.00000 186 D98 -0.14953 0.06479 0.000001000.00000 187 D99 -0.15983 0.03171 0.000001000.00000 188 D100 0.07042 -0.12279 0.000001000.00000 189 D101 0.07032 -0.12031 0.000001000.00000 190 D102 -0.02485 0.04053 0.000001000.00000 191 D103 -0.05983 0.03524 0.000001000.00000 192 D104 -0.01997 0.03235 0.000001000.00000 193 D105 -0.05494 0.02706 0.000001000.00000 194 D106 -0.16228 0.21941 0.000001000.00000 195 D107 -0.20352 -0.24328 0.000001000.00000 RFO step: Lambda0=5.135819094D-03 Lambda=-1.09664012D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.570 Iteration 1 RMS(Cart)= 0.03240715 RMS(Int)= 0.00193025 Iteration 2 RMS(Cart)= 0.00176264 RMS(Int)= 0.00108151 Iteration 3 RMS(Cart)= 0.00000479 RMS(Int)= 0.00108150 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00108150 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26191 0.00058 0.00000 -0.00269 -0.00269 2.25922 R2 2.25232 0.00254 0.00000 0.00217 0.00217 2.25449 R3 2.58625 0.00097 0.00000 0.00352 0.00365 2.58990 R4 2.88380 -0.00081 0.00000 -0.01548 -0.01530 2.86850 R5 2.80069 -0.00143 0.00000 -0.01809 -0.01792 2.78277 R6 2.62659 0.00476 0.00000 0.03016 0.03026 2.65685 R7 2.86435 0.00057 0.00000 0.00476 0.00344 2.86779 R8 2.50201 0.00682 0.00000 0.01473 0.01373 2.51574 R9 2.02662 0.00016 0.00000 -0.00012 -0.00012 2.02650 R10 2.04525 -0.00193 0.00000 -0.00132 -0.00170 2.04355 R11 2.91293 -0.00057 0.00000 -0.00763 -0.00746 2.90548 R12 2.89258 -0.00118 0.00000 -0.03477 -0.03473 2.85785 R13 3.92253 0.00144 0.00000 0.00823 0.00827 3.93081 R14 2.73468 0.00004 0.00000 0.00947 0.00992 2.74460 R15 2.03183 0.00083 0.00000 -0.00958 -0.01004 2.02179 R16 2.87489 0.00113 0.00000 0.01574 0.01483 2.88971 R17 4.42124 -0.00047 0.00000 0.06398 0.06581 4.48705 R18 2.61045 0.00605 0.00000 0.12004 0.11960 2.73006 R19 2.02300 -0.00008 0.00000 0.00059 0.00059 2.02360 R20 3.34030 0.00488 0.00000 0.12960 0.13007 3.47037 R21 4.59433 0.00225 0.00000 0.04146 0.04155 4.63588 R22 2.03870 -0.00057 0.00000 -0.00043 -0.00043 2.03827 R23 2.05643 -0.00017 0.00000 -0.00131 -0.00131 2.05512 R24 2.94723 0.00016 0.00000 -0.00721 -0.00799 2.93924 R25 2.04302 -0.00043 0.00000 -0.00192 -0.00192 2.04111 R26 2.04438 -0.00005 0.00000 -0.00002 -0.00002 2.04436 R27 2.07925 -0.00120 0.00000 0.01310 0.01274 2.09199 R28 2.81063 -0.00086 0.00000 0.00442 0.00462 2.81525 R29 2.18811 -0.00471 0.00000 -0.09149 -0.09129 2.09683 A1 2.17440 -0.00037 0.00000 -0.00085 -0.00057 2.17383 A2 2.26008 -0.00024 0.00000 0.01713 0.01747 2.27755 A3 1.84491 0.00060 0.00000 -0.01789 -0.01862 1.82630 A4 2.07953 0.00016 0.00000 0.00106 0.00130 2.08083 A5 2.44253 -0.00043 0.00000 -0.01109 -0.01097 2.43156 A6 1.75671 0.00024 0.00000 0.00906 0.00875 1.76545 A7 1.95921 -0.00044 0.00000 -0.00516 -0.00619 1.95301 A8 2.07191 -0.00118 0.00000 -0.00340 -0.00418 2.06773 A9 2.08914 0.00050 0.00000 0.00277 0.00317 2.09231 A10 2.11843 0.00063 0.00000 0.00094 0.00132 2.11974 A11 1.92372 -0.00023 0.00000 -0.00697 -0.00724 1.91648 A12 1.91970 -0.00001 0.00000 -0.00436 -0.00451 1.91519 A13 1.80723 0.00000 0.00000 -0.00157 -0.00125 1.80599 A14 1.44431 0.00002 0.00000 -0.01531 -0.01443 1.42988 A15 1.95377 0.00015 0.00000 0.00334 0.00329 1.95706 A16 1.90321 0.00016 0.00000 0.00688 0.00721 1.91042 A17 1.95083 -0.00009 0.00000 0.00218 0.00194 1.95277 A18 2.47587 -0.00117 0.00000 -0.00479 -0.00583 2.47004 A19 2.08618 -0.00014 0.00000 0.02879 0.02921 2.11539 A20 2.05073 -0.00043 0.00000 -0.02335 -0.02376 2.02698 A21 1.77228 -0.00027 0.00000 -0.00721 -0.00797 1.76432 A22 1.96028 -0.00069 0.00000 -0.03027 -0.03090 1.92938 A23 1.97933 0.00150 0.00000 0.01569 0.01486 1.99419 A24 1.95333 -0.00034 0.00000 -0.01101 -0.01129 1.94204 A25 1.51375 -0.00093 0.00000 -0.02527 -0.02411 1.48964 A26 1.69002 -0.00030 0.00000 -0.02474 -0.02544 1.66458 A27 2.03328 -0.00005 0.00000 0.01692 0.01780 2.05108 A28 2.15793 0.00026 0.00000 -0.01177 -0.01220 2.14573 A29 2.09172 -0.00022 0.00000 -0.00511 -0.00556 2.08617 A30 1.90102 -0.00007 0.00000 -0.01552 -0.01534 1.88568 A31 1.83273 0.00008 0.00000 0.01083 0.01108 1.84382 A32 1.97397 0.00036 0.00000 0.01314 0.01253 1.98650 A33 1.88690 0.00016 0.00000 0.00170 0.00163 1.88854 A34 1.92836 -0.00095 0.00000 -0.00051 0.00000 1.92836 A35 1.93672 0.00046 0.00000 -0.00973 -0.00998 1.92674 A36 1.92845 0.00109 0.00000 0.00771 0.00822 1.93667 A37 1.89451 -0.00014 0.00000 0.01416 0.01392 1.90844 A38 1.91977 -0.00068 0.00000 -0.01947 -0.01967 1.90011 A39 1.89921 -0.00029 0.00000 0.00589 0.00539 1.90461 A40 1.92985 -0.00021 0.00000 -0.00656 -0.00664 1.92322 A41 1.89116 0.00023 0.00000 -0.00121 -0.00099 1.89017 A42 2.14769 -0.00186 0.00000 -0.02962 -0.03014 2.11755 A43 1.75072 0.00062 0.00000 0.00794 0.00878 1.75950 A44 1.70031 0.00040 0.00000 0.00892 0.00819 1.70850 A45 1.79684 0.00220 0.00000 0.01933 0.01958 1.81642 A46 2.04508 -0.00058 0.00000 0.01196 0.01290 2.05799 A47 3.45103 0.00102 0.00000 0.01686 0.01698 3.46801 A48 2.05377 -0.00069 0.00000 -0.02123 -0.02170 2.03207 A49 0.80188 -0.00132 0.00000 -0.01919 -0.01915 0.78273 A50 1.07911 -0.00205 0.00000 -0.02824 -0.02805 1.05105 A51 2.61088 0.00021 0.00000 0.01534 0.00688 2.61776 A52 1.94386 -0.00144 0.00000 -0.06043 -0.06171 1.88215 A53 2.17598 -0.00193 0.00000 0.02417 0.02165 2.19763 A54 1.66153 0.00142 0.00000 -0.00984 -0.01101 1.65052 A55 0.43814 0.00204 0.00000 -0.00216 -0.00470 0.43344 A56 4.11984 -0.00337 0.00000 -0.03625 -0.04006 4.07978 A57 2.68556 -0.00020 0.00000 -0.14103 -0.13956 2.54601 A58 2.33988 -0.00200 0.00000 0.03731 0.03983 2.37971 A59 2.98394 -0.00280 0.00000 -0.00570 -0.00426 2.97968 D1 -2.95196 0.00058 0.00000 -0.00550 -0.00585 -2.95781 D2 0.27555 0.00071 0.00000 0.01185 0.01074 0.28629 D3 0.46103 0.00045 0.00000 -0.05227 -0.05232 0.40871 D4 -1.51056 -0.00198 0.00000 -0.06928 -0.06964 -1.58020 D5 2.71886 -0.00129 0.00000 -0.04805 -0.04794 2.67091 D6 -2.77224 0.00029 0.00000 -0.07213 -0.07169 -2.84393 D7 1.53935 -0.00213 0.00000 -0.08915 -0.08901 1.45034 D8 -0.51441 -0.00144 0.00000 -0.06792 -0.06732 -0.58173 D9 -3.11005 -0.00056 0.00000 0.03723 0.03804 -3.07201 D10 0.11277 -0.00022 0.00000 0.04679 0.04683 0.15960 D11 0.16479 -0.00070 0.00000 0.15886 0.15791 0.32270 D12 2.76917 0.00018 0.00000 -0.06708 -0.06556 2.70361 D13 0.08361 0.00039 0.00000 0.07395 0.07399 0.15761 D14 -3.08716 -0.00108 0.00000 0.14738 0.14761 -2.93954 D15 -0.48277 -0.00020 0.00000 -0.07856 -0.07586 -0.55863 D16 3.11486 0.00000 0.00000 0.06247 0.06370 -3.10463 D17 3.08967 0.00004 0.00000 -0.01236 -0.01288 3.07679 D18 0.92720 0.00001 0.00000 -0.00881 -0.00906 0.91814 D19 -1.15991 0.00012 0.00000 -0.00838 -0.00847 -1.16839 D20 -1.56652 0.00129 0.00000 0.00428 0.00446 -1.56206 D21 -0.14304 -0.00056 0.00000 -0.00862 -0.00891 -0.15195 D22 -2.30550 -0.00059 0.00000 -0.00507 -0.00509 -2.31060 D23 1.89057 -0.00048 0.00000 -0.00464 -0.00450 1.88607 D24 1.48396 0.00069 0.00000 0.00802 0.00843 1.49239 D25 -0.13861 -0.00040 0.00000 0.00852 0.00895 -0.12966 D26 2.97903 -0.00079 0.00000 0.01056 0.01084 2.98987 D27 3.09569 0.00022 0.00000 0.00462 0.00482 3.10051 D28 -0.06985 -0.00017 0.00000 0.00666 0.00671 -0.06315 D29 -0.85993 -0.00018 0.00000 -0.00197 -0.00255 -0.86248 D30 -2.94120 -0.00038 0.00000 -0.02247 -0.02305 -2.96425 D31 1.27559 -0.00018 0.00000 -0.01818 -0.01859 1.25699 D32 -3.00482 0.00001 0.00000 0.00777 0.00765 -2.99718 D33 1.19709 -0.00019 0.00000 -0.01273 -0.01285 1.18424 D34 -0.86931 0.00001 0.00000 -0.00844 -0.00840 -0.87770 D35 1.13740 -0.00025 0.00000 -0.00525 -0.00567 1.13173 D36 -0.94387 -0.00045 0.00000 -0.02576 -0.02617 -0.97004 D37 -3.01026 -0.00024 0.00000 -0.02146 -0.02171 -3.03198 D38 0.95930 -0.00098 0.00000 -0.03843 -0.03788 0.92142 D39 -1.12198 -0.00118 0.00000 -0.05893 -0.05837 -1.18035 D40 3.09482 -0.00098 0.00000 -0.05464 -0.05392 3.04089 D41 -2.81094 -0.00014 0.00000 0.02570 0.02477 -2.78617 D42 -0.86250 0.00146 0.00000 0.03631 0.03581 -0.82669 D43 1.36942 0.00168 0.00000 0.02828 0.02822 1.39764 D44 -0.76294 -0.00033 0.00000 0.01998 0.01904 -0.74390 D45 1.18551 0.00127 0.00000 0.03059 0.03008 1.21559 D46 -2.86576 0.00149 0.00000 0.02256 0.02249 -2.84327 D47 1.40658 -0.00009 0.00000 0.03071 0.02988 1.43647 D48 -2.92816 0.00152 0.00000 0.04132 0.04092 -2.88723 D49 -0.69623 0.00173 0.00000 0.03329 0.03333 -0.66291 D50 2.30213 0.00140 0.00000 0.03207 0.03191 2.33404 D51 0.32413 0.00187 0.00000 0.06171 0.06055 0.38468 D52 3.09430 -0.00163 0.00000 -0.03096 -0.03126 3.06303 D53 -0.02431 -0.00127 0.00000 -0.03280 -0.03297 -0.05728 D54 -0.67466 0.00043 0.00000 0.00955 0.00850 -0.66615 D55 2.48992 0.00080 0.00000 0.00770 0.00680 2.49672 D56 0.93687 -0.00088 0.00000 -0.02859 -0.02808 0.90879 D57 -2.18174 -0.00051 0.00000 -0.03043 -0.02979 -2.21152 D58 1.26290 -0.00072 0.00000 -0.05910 -0.05848 1.20442 D59 -1.85570 -0.00035 0.00000 -0.06094 -0.06019 -1.91589 D60 2.79332 -0.00032 0.00000 -0.01862 -0.01810 2.77522 D61 -1.47221 -0.00013 0.00000 -0.01832 -0.01778 -1.48999 D62 0.64203 0.00070 0.00000 -0.01562 -0.01535 0.62668 D63 -0.93851 0.00110 0.00000 0.02518 0.02519 -0.91333 D64 1.07913 0.00130 0.00000 0.02548 0.02551 1.10464 D65 -3.08981 0.00212 0.00000 0.02818 0.02794 -3.06187 D66 1.02499 0.00049 0.00000 0.00372 0.00351 1.02850 D67 3.04264 0.00068 0.00000 0.00402 0.00384 3.04647 D68 -1.12631 0.00151 0.00000 0.00672 0.00626 -1.12004 D69 0.70643 0.00089 0.00000 0.04454 0.04372 0.75016 D70 2.72408 0.00109 0.00000 0.04484 0.04405 2.76813 D71 -1.44486 0.00191 0.00000 0.04753 0.04647 -1.39839 D72 1.99888 0.00129 0.00000 -0.18617 -0.18770 1.81118 D73 -0.64376 0.00086 0.00000 0.03294 0.03198 -0.61178 D74 2.15671 -0.00131 0.00000 -0.02198 -0.02306 2.13365 D75 -0.24631 0.00184 0.00000 -0.21014 -0.21148 -0.45778 D76 -2.88895 0.00141 0.00000 0.00897 0.00821 -2.88075 D77 -0.08848 -0.00076 0.00000 -0.04595 -0.04684 -0.13532 D78 -2.23511 0.00065 0.00000 -0.21538 -0.21668 -2.45179 D79 1.40543 0.00022 0.00000 0.00373 0.00300 1.40844 D80 -2.07728 -0.00196 0.00000 -0.05119 -0.05204 -2.12932 D81 -1.08103 -0.00121 0.00000 -0.00682 -0.00832 -1.08935 D82 1.07434 -0.00217 0.00000 -0.06056 -0.06029 1.01405 D83 0.14365 -0.00064 0.00000 0.00607 0.00618 0.14983 D84 2.22207 -0.00035 0.00000 0.03164 0.03180 2.25387 D85 -1.98595 -0.00038 0.00000 0.02989 0.02992 -1.95603 D86 -1.99247 -0.00011 0.00000 0.01725 0.01723 -1.97523 D87 0.08596 0.00019 0.00000 0.04282 0.04285 0.12881 D88 2.16112 0.00016 0.00000 0.04107 0.04098 2.20209 D89 2.19799 0.00002 0.00000 0.02180 0.02165 2.21964 D90 -2.00677 0.00031 0.00000 0.04737 0.04726 -1.95950 D91 0.06839 0.00028 0.00000 0.04562 0.04539 0.11379 D92 2.22771 -0.00090 0.00000 -0.02141 -0.02143 2.20628 D93 1.76949 -0.00096 0.00000 -0.02905 -0.02883 1.74066 D94 0.63234 0.00044 0.00000 0.08834 0.08544 0.71777 D95 -2.77237 0.00089 0.00000 -0.00655 -0.00470 -2.77706 D96 2.95793 -0.00205 0.00000 0.06500 0.06137 3.01930 D97 -0.44678 -0.00159 0.00000 -0.02989 -0.02876 -0.47554 D98 -2.61417 0.00123 0.00000 -0.00144 -0.00064 -2.61481 D99 -2.74205 0.00098 0.00000 0.00694 0.00695 -2.73510 D100 2.68061 -0.00182 0.00000 0.02335 0.02018 2.70079 D101 2.44177 -0.00167 0.00000 0.01914 0.01623 2.45800 D102 -0.75449 -0.00036 0.00000 -0.03220 -0.03258 -0.78707 D103 -1.16754 -0.00036 0.00000 -0.02332 -0.02445 -1.19199 D104 -0.83140 -0.00078 0.00000 -0.03797 -0.03847 -0.86987 D105 -1.24445 -0.00078 0.00000 -0.02909 -0.03033 -1.27479 D106 3.04471 0.00175 0.00000 -0.09935 -0.10011 2.94459 D107 -2.91527 -0.00158 0.00000 0.04905 0.04829 -2.86698 Item Value Threshold Converged? Maximum Force 0.006821 0.000450 NO RMS Force 0.001353 0.000300 NO Maximum Displacement 0.256844 0.001800 NO RMS Displacement 0.033295 0.001200 NO Predicted change in Energy=-2.905820D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.263107 1.229592 -1.042204 2 8 0 0.650498 5.536472 0.027997 3 6 0 0.863487 4.417798 -0.327697 4 6 0 0.461513 2.135082 -0.751863 5 8 0 -0.107202 3.481244 -0.570487 6 6 0 4.467137 3.694869 -1.321749 7 6 0 3.501414 4.279274 -0.307421 8 6 0 4.049629 1.603754 -0.262830 9 6 0 4.656012 2.377106 -1.332240 10 1 0 4.916671 4.330464 -2.059268 11 1 0 5.211615 1.874563 -2.097391 12 1 0 4.103228 0.535265 -0.252351 13 1 0 3.504134 5.358345 -0.378322 14 6 0 4.062163 2.247081 1.124373 15 1 0 3.291299 1.779499 1.716421 16 1 0 5.026034 1.990637 1.557842 17 6 0 3.871010 3.790519 1.102708 18 1 0 3.084300 4.059395 1.792220 19 1 0 4.781130 4.283949 1.416644 20 6 0 2.157530 3.748444 -0.753815 21 1 0 2.141137 3.939864 -1.844052 22 6 0 1.799167 2.352262 -0.377438 23 1 0 2.611066 1.596158 -0.395450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.530918 0.000000 3 C 3.456066 1.193027 0.000000 4 C 1.195527 3.494760 2.356330 0.000000 5 O 2.305811 2.270738 1.370517 1.472578 0.000000 6 C 5.341437 4.447477 3.807500 4.336212 4.640539 7 C 4.900213 3.133811 2.641639 3.746476 3.705153 8 C 4.398536 5.206241 4.251418 3.660060 4.571528 9 C 5.059510 5.279770 4.422304 4.241372 4.948494 10 H 6.122085 4.900139 4.408431 5.135898 5.308195 11 H 5.612663 6.223394 5.339108 4.943863 5.762176 12 H 4.491196 6.083750 5.057239 4.008868 5.148565 13 H 5.628450 2.887916 2.803606 4.448202 4.074577 14 C 4.943410 4.864318 4.129412 4.061710 4.666831 15 H 4.532793 4.892795 4.127143 3.771811 4.435729 16 H 5.942596 5.835982 5.174279 5.117661 5.753417 17 C 5.315066 3.817728 3.388913 4.219547 4.326823 18 H 5.219854 3.349273 3.091037 4.129691 4.012770 19 H 6.389003 4.534234 4.290521 5.289532 5.337491 20 C 3.505320 2.465648 1.517945 2.340815 2.287797 21 H 3.710651 2.876757 2.039643 2.696526 2.624372 22 C 2.440344 3.409253 2.268129 1.405945 2.223985 23 H 2.968760 4.421448 3.319680 2.244560 3.312577 6 7 8 9 10 6 C 0.000000 7 C 1.517568 0.000000 8 C 2.380837 2.731472 0.000000 9 C 1.331271 2.449815 1.452381 0.000000 10 H 1.072379 2.252674 3.378447 2.100505 0.000000 11 H 2.114091 3.451292 2.188415 1.070841 2.473842 12 H 3.355465 3.792469 1.069884 2.205473 4.281376 13 H 2.141164 1.081401 3.795769 3.335352 2.424331 14 C 2.871169 2.548388 1.529169 2.530713 3.899518 15 H 3.779116 3.223191 2.126825 3.393215 4.837881 16 H 3.392465 3.322880 2.101878 2.939191 4.309320 17 C 2.498502 1.537513 2.584288 2.922830 3.373876 18 H 3.426648 2.151934 3.344437 3.881059 4.273759 19 H 2.818582 2.147114 3.246409 3.347845 3.478865 20 C 2.379013 1.512307 2.901862 2.908187 3.107380 21 H 2.396476 2.080093 3.405879 3.004789 2.811134 22 C 3.132472 2.572143 2.374443 3.012279 4.057175 23 H 2.950868 2.828353 1.444683 2.381020 3.944685 11 12 13 14 15 11 H 0.000000 12 H 2.535038 0.000000 13 H 4.243516 4.861779 0.000000 14 C 3.440897 2.197128 3.499922 0.000000 15 H 4.271043 2.466457 4.152275 1.078604 0.000000 16 H 3.661781 2.499295 4.172095 1.087523 1.754718 17 C 3.963426 3.533666 2.187722 1.555381 2.181035 18 H 4.942471 4.199759 2.564134 2.164882 2.290528 19 H 4.282394 4.159054 2.450909 2.179717 2.929460 20 C 3.826756 3.789687 2.132163 3.067460 3.356225 21 H 3.709108 4.239647 2.453204 3.920128 4.320534 22 C 3.851134 2.936975 3.455929 2.718023 2.634153 23 H 3.120411 1.836442 3.866771 2.199828 2.226282 16 17 18 19 20 16 H 0.000000 17 C 2.186505 0.000000 18 H 2.846932 1.080107 0.000000 19 H 2.310670 1.081826 1.752345 0.000000 20 C 4.081907 2.526749 2.727249 3.446874 0.000000 21 H 4.867751 3.420257 3.758499 4.209524 1.107035 22 C 3.780047 2.924371 3.045207 3.980232 1.489767 23 H 3.130980 2.940605 3.328270 3.900908 2.228555 21 22 23 21 H 0.000000 22 C 2.188237 0.000000 23 H 2.795038 1.109594 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.479828 2.189346 0.049946 2 8 0 -1.855077 -2.294252 -0.140457 3 6 0 -1.578854 -1.147188 0.036338 4 6 0 -1.814245 1.197169 0.006718 5 8 0 -2.480764 -0.115914 -0.000413 6 6 0 1.958380 -0.510268 1.293066 7 6 0 1.049732 -1.201113 0.293014 8 6 0 1.837876 1.375463 -0.155341 9 6 0 2.262930 0.770434 1.094730 10 1 0 2.273388 -1.029998 2.176608 11 1 0 2.782584 1.364259 1.818630 12 1 0 1.988055 2.417442 -0.346075 13 1 0 0.948403 -2.246363 0.551108 14 6 0 1.930446 0.489505 -1.398269 15 1 0 1.267440 0.893821 -2.146826 16 1 0 2.951775 0.593524 -1.757119 17 6 0 1.600159 -1.006421 -1.129334 18 1 0 0.864961 -1.340967 -1.846407 19 1 0 2.488946 -1.611970 -1.246453 20 6 0 -0.278716 -0.504021 0.483703 21 1 0 -0.420591 -0.490715 1.581529 22 6 0 -0.470941 0.821250 -0.169069 23 1 0 0.399788 1.508673 -0.190946 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2814149 0.7243120 0.5688563 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 804.4896674111 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 4.15D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\final project\Dielsalder_react_prod_ENDO_Qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999906 0.012917 0.004579 -0.000211 Ang= 1.57 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.506017004 A.U. after 16 cycles NFock= 16 Conv=0.32D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000926693 -0.001508295 -0.000407940 2 8 0.001746828 -0.001199805 0.003177084 3 6 -0.001722494 -0.000561054 -0.005378404 4 6 -0.002235422 -0.000321150 0.006894940 5 8 -0.002835504 -0.000293407 -0.001198300 6 6 0.000166258 0.000991852 0.003431530 7 6 0.001923609 0.005031961 0.003501334 8 6 0.018361160 0.016607731 0.008429304 9 6 -0.000664502 -0.008402595 0.000731090 10 1 -0.000085177 -0.000427479 -0.000344752 11 1 -0.000831639 -0.000562043 -0.000540834 12 1 0.000278894 -0.005145954 -0.006052013 13 1 -0.000321677 0.000449594 0.004136453 14 6 -0.005063010 -0.003858567 -0.002774258 15 1 0.000216131 0.000277125 0.001433242 16 1 0.000634092 -0.001187273 -0.001837431 17 6 0.001333232 -0.001409483 -0.001792145 18 1 -0.000280150 0.000536853 -0.000558455 19 1 0.000585478 -0.000591919 0.001005930 20 6 -0.003746634 0.008592328 -0.009806414 21 1 -0.000601500 -0.008004800 0.000001567 22 6 -0.001966536 0.015304855 -0.001029217 23 1 -0.003964743 -0.014318473 -0.001022311 ------------------------------------------------------------------- Cartesian Forces: Max 0.018361160 RMS 0.005076969 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007499356 RMS 0.001537620 Search for a saddle point. Step number 38 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 37 38 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00638 0.00085 0.00154 0.00703 0.00956 Eigenvalues --- 0.01076 0.01377 0.01509 0.01757 0.01931 Eigenvalues --- 0.02191 0.02498 0.02555 0.02698 0.02965 Eigenvalues --- 0.03188 0.03464 0.03751 0.03940 0.04011 Eigenvalues --- 0.04171 0.04391 0.04932 0.04995 0.06051 Eigenvalues --- 0.06294 0.07528 0.07933 0.07975 0.08617 Eigenvalues --- 0.10512 0.11963 0.12057 0.12354 0.12835 Eigenvalues --- 0.13614 0.14622 0.15830 0.16972 0.18333 Eigenvalues --- 0.21312 0.22168 0.23430 0.23978 0.24568 Eigenvalues --- 0.25086 0.25196 0.27049 0.28168 0.29232 Eigenvalues --- 0.29640 0.30020 0.30703 0.30769 0.31666 Eigenvalues --- 0.33371 0.34527 0.35594 0.35644 0.43280 Eigenvalues --- 0.55260 0.85453 0.867371000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D75 D72 D78 D11 D14 1 0.36858 0.32518 0.30000 -0.28413 -0.27373 D106 A57 D96 D98 D99 1 0.25118 0.18901 -0.15842 0.13209 0.13090 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00117 0.00407 0.00273 -0.00638 2 R2 -0.00132 0.01010 -0.00686 0.00085 3 R3 0.00272 -0.01844 -0.00542 0.00154 4 R4 0.00873 -0.00178 -0.00165 0.00703 5 R5 0.01242 0.01661 -0.00066 0.00956 6 R6 0.00304 -0.02742 0.00126 0.01076 7 R7 0.00098 -0.00291 0.00333 0.01377 8 R8 -0.00671 0.02226 -0.00086 0.01509 9 R9 -0.00113 0.00004 0.00140 0.01757 10 R10 -0.02868 -0.00093 0.00023 0.01931 11 R11 0.01152 -0.00772 0.00097 0.02191 12 R12 -0.11271 -0.04179 -0.00091 0.02498 13 R13 -0.20275 0.02638 -0.00115 0.02555 14 R14 -0.00928 0.02715 -0.00168 0.02698 15 R15 0.00320 -0.02585 0.00097 0.02965 16 R16 -0.03379 -0.00747 0.00039 0.03188 17 R17 -0.14989 -0.08593 -0.00145 0.03464 18 R18 -0.17024 0.07729 0.00001 0.03751 19 R19 -0.00121 -0.00050 -0.00148 0.03940 20 R20 -0.20969 0.00575 0.00172 0.04011 21 R21 -0.08547 0.02619 0.00098 0.04171 22 R22 -0.00220 -0.00282 -0.00071 0.04391 23 R23 -0.00172 0.00076 0.00191 0.04932 24 R24 -0.02366 -0.00876 -0.00263 0.04995 25 R25 -0.00212 -0.00055 0.00190 0.06051 26 R26 -0.00204 -0.00162 -0.00095 0.06294 27 R27 0.01446 -0.01844 0.00423 0.07528 28 R28 0.00113 -0.02417 -0.00250 0.07933 29 R29 0.01748 -0.05059 -0.00046 0.07975 30 A1 0.00443 0.00598 0.00169 0.08617 31 A2 -0.00498 -0.02018 -0.00503 0.10512 32 A3 0.00293 0.01356 0.00020 0.11963 33 A4 0.00067 -0.00598 0.00413 0.12057 34 A5 -0.00200 0.00292 0.00082 0.12354 35 A6 0.00400 0.00402 0.00163 0.12835 36 A7 -0.00490 -0.00415 0.00054 0.13614 37 A8 -0.00994 -0.01214 -0.00092 0.14622 38 A9 0.00664 0.00910 0.00057 0.15830 39 A10 0.00296 0.00131 -0.00094 0.16972 40 A11 -0.02324 -0.00390 0.00025 0.18333 41 A12 0.00089 0.00122 -0.00549 0.21312 42 A13 0.12576 0.00278 0.00243 0.22168 43 A14 0.08441 0.03469 0.00397 0.23430 44 A15 0.01253 0.00738 -0.00206 0.23978 45 A16 0.06499 0.01889 0.00537 0.24568 46 A17 -0.17214 -0.02667 0.00449 0.25086 47 A18 -0.12595 -0.03326 -0.00492 0.25196 48 A19 -0.00898 -0.02934 0.00175 0.27049 49 A20 0.04715 -0.02562 0.00661 0.28168 50 A21 0.11925 -0.02670 -0.00153 0.29232 51 A22 0.15325 -0.01859 -0.00119 0.29640 52 A23 -0.03395 0.06016 0.00096 0.30020 53 A24 -0.02780 0.01784 0.00018 0.30703 54 A25 -0.11018 0.00582 0.00307 0.30769 55 A26 -0.13573 0.04882 -0.00565 0.31666 56 A27 -0.01454 0.01890 0.00284 0.33371 57 A28 0.00619 -0.00447 0.00211 0.34527 58 A29 0.00819 -0.01454 -0.00018 0.35594 59 A30 0.02141 -0.00258 -0.00028 0.35644 60 A31 -0.00364 -0.00726 0.00323 0.43280 61 A32 -0.03035 0.01259 0.00183 0.55260 62 A33 -0.00493 0.00162 -0.00166 0.85453 63 A34 0.00205 -0.00126 0.00113 0.86737 64 A35 0.01618 -0.00367 0.000001000.00000 65 A36 0.01322 0.01579 0.000001000.00000 66 A37 -0.01562 -0.01036 0.000001000.00000 67 A38 0.00830 0.00214 0.000001000.00000 68 A39 -0.00533 -0.00450 0.000001000.00000 69 A40 -0.00329 -0.00556 0.000001000.00000 70 A41 0.00235 0.00213 0.000001000.00000 71 A42 0.09214 -0.07406 0.000001000.00000 72 A43 -0.04237 0.02218 0.000001000.00000 73 A44 0.00236 0.00438 0.000001000.00000 74 A45 -0.07895 0.05100 0.000001000.00000 75 A46 0.05667 0.00546 0.000001000.00000 76 A47 -0.04001 0.02656 0.000001000.00000 77 A48 -0.05445 -0.00641 0.000001000.00000 78 A49 0.03176 -0.03394 0.000001000.00000 79 A50 0.02181 -0.01720 0.000001000.00000 80 A51 -0.05797 0.06058 0.000001000.00000 81 A52 0.00054 0.03928 0.000001000.00000 82 A53 -0.02517 -0.05354 0.000001000.00000 83 A54 -0.02271 0.03309 0.000001000.00000 84 A55 -0.01086 0.08431 0.000001000.00000 85 A56 -0.02463 -0.01426 0.000001000.00000 86 A57 -0.07729 0.18901 0.000001000.00000 87 A58 -0.00523 -0.12852 0.000001000.00000 88 A59 0.05056 -0.12331 0.000001000.00000 89 D1 0.01983 0.01192 0.000001000.00000 90 D2 -0.00189 0.01914 0.000001000.00000 91 D3 -0.16309 0.07691 0.000001000.00000 92 D4 -0.07558 0.03124 0.000001000.00000 93 D5 -0.02113 0.03765 0.000001000.00000 94 D6 -0.13873 0.07147 0.000001000.00000 95 D7 -0.05122 0.02580 0.000001000.00000 96 D8 0.00323 0.03220 0.000001000.00000 97 D9 0.02025 -0.05663 0.000001000.00000 98 D10 -0.00211 -0.06498 0.000001000.00000 99 D11 0.17412 -0.28413 0.000001000.00000 100 D12 -0.02582 0.06673 0.000001000.00000 101 D13 0.05147 -0.12227 0.000001000.00000 102 D14 0.20449 -0.27373 0.000001000.00000 103 D15 0.00455 0.07713 0.000001000.00000 104 D16 0.08184 -0.11188 0.000001000.00000 105 D17 -0.01272 0.00621 0.000001000.00000 106 D18 -0.01347 -0.00126 0.000001000.00000 107 D19 0.11777 0.02772 0.000001000.00000 108 D20 0.08932 0.02068 0.000001000.00000 109 D21 -0.01702 -0.01587 0.000001000.00000 110 D22 -0.01777 -0.02334 0.000001000.00000 111 D23 0.11346 0.00564 0.000001000.00000 112 D24 0.08502 -0.00140 0.000001000.00000 113 D25 0.00230 -0.02147 0.000001000.00000 114 D26 -0.00585 -0.02687 0.000001000.00000 115 D27 0.00649 0.00058 0.000001000.00000 116 D28 -0.00165 -0.00481 0.000001000.00000 117 D29 -0.01771 0.02468 0.000001000.00000 118 D30 -0.00928 0.02704 0.000001000.00000 119 D31 -0.00796 0.02919 0.000001000.00000 120 D32 0.00279 0.02377 0.000001000.00000 121 D33 0.01122 0.02613 0.000001000.00000 122 D34 0.01255 0.02828 0.000001000.00000 123 D35 0.03752 0.01348 0.000001000.00000 124 D36 0.04595 0.01584 0.000001000.00000 125 D37 0.04727 0.01799 0.000001000.00000 126 D38 0.04899 0.06508 0.000001000.00000 127 D39 0.05742 0.06744 0.000001000.00000 128 D40 0.05875 0.06959 0.000001000.00000 129 D41 0.06400 -0.08317 0.000001000.00000 130 D42 -0.00237 -0.05450 0.000001000.00000 131 D43 -0.08634 -0.02361 0.000001000.00000 132 D44 0.13166 -0.07774 0.000001000.00000 133 D45 0.06529 -0.04907 0.000001000.00000 134 D46 -0.01869 -0.01818 0.000001000.00000 135 D47 0.07324 -0.07327 0.000001000.00000 136 D48 0.00687 -0.04460 0.000001000.00000 137 D49 -0.07710 -0.01371 0.000001000.00000 138 D50 0.04174 -0.04661 0.000001000.00000 139 D51 -0.02546 -0.08206 0.000001000.00000 140 D52 -0.00324 -0.01029 0.000001000.00000 141 D53 0.00463 -0.00520 0.000001000.00000 142 D54 -0.00583 0.01904 0.000001000.00000 143 D55 0.00204 0.02412 0.000001000.00000 144 D56 -0.06254 0.00743 0.000001000.00000 145 D57 -0.05467 0.01252 0.000001000.00000 146 D58 -0.05198 0.05391 0.000001000.00000 147 D59 -0.04411 0.05900 0.000001000.00000 148 D60 -0.01778 0.01986 0.000001000.00000 149 D61 -0.01526 0.01692 0.000001000.00000 150 D62 -0.01570 0.01487 0.000001000.00000 151 D63 -0.01414 0.01934 0.000001000.00000 152 D64 -0.01163 0.01640 0.000001000.00000 153 D65 -0.01206 0.01434 0.000001000.00000 154 D66 -0.09751 0.04690 0.000001000.00000 155 D67 -0.09499 0.04396 0.000001000.00000 156 D68 -0.09543 0.04190 0.000001000.00000 157 D69 -0.13233 0.02146 0.000001000.00000 158 D70 -0.12981 0.01852 0.000001000.00000 159 D71 -0.13025 0.01647 0.000001000.00000 160 D72 -0.14896 0.32518 0.000001000.00000 161 D73 0.03304 -0.00600 0.000001000.00000 162 D74 0.11095 -0.04732 0.000001000.00000 163 D75 -0.20202 0.36858 0.000001000.00000 164 D76 -0.02001 0.03739 0.000001000.00000 165 D77 0.05789 -0.00393 0.000001000.00000 166 D78 -0.12006 0.30000 0.000001000.00000 167 D79 0.06194 -0.03118 0.000001000.00000 168 D80 0.13985 -0.07250 0.000001000.00000 169 D81 0.06878 -0.05382 0.000001000.00000 170 D82 0.10549 -0.06465 0.000001000.00000 171 D83 0.03078 -0.04227 0.000001000.00000 172 D84 0.01624 -0.04814 0.000001000.00000 173 D85 0.01389 -0.05160 0.000001000.00000 174 D86 0.02294 -0.04693 0.000001000.00000 175 D87 0.00840 -0.05280 0.000001000.00000 176 D88 0.00606 -0.05627 0.000001000.00000 177 D89 0.01739 -0.04579 0.000001000.00000 178 D90 0.00284 -0.05166 0.000001000.00000 179 D91 0.00050 -0.05512 0.000001000.00000 180 D92 0.05016 -0.05094 0.000001000.00000 181 D93 0.05358 -0.04031 0.000001000.00000 182 D94 -0.00636 -0.06863 0.000001000.00000 183 D95 -0.12015 0.10498 0.000001000.00000 184 D96 0.15382 -0.15842 0.000001000.00000 185 D97 0.04003 0.01520 0.000001000.00000 186 D98 -0.15511 0.13209 0.000001000.00000 187 D99 -0.16598 0.13090 0.000001000.00000 188 D100 0.07068 -0.10669 0.000001000.00000 189 D101 0.07115 -0.09103 0.000001000.00000 190 D102 -0.02409 0.07209 0.000001000.00000 191 D103 -0.05437 0.08183 0.000001000.00000 192 D104 -0.01972 0.07800 0.000001000.00000 193 D105 -0.04999 0.08775 0.000001000.00000 194 D106 -0.17165 0.25118 0.000001000.00000 195 D107 -0.19351 -0.13002 0.000001000.00000 RFO step: Lambda0=1.007946289D-03 Lambda=-9.95517016D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.644 Iteration 1 RMS(Cart)= 0.02935430 RMS(Int)= 0.00239880 Iteration 2 RMS(Cart)= 0.00114635 RMS(Int)= 0.00090084 Iteration 3 RMS(Cart)= 0.00001222 RMS(Int)= 0.00090068 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00090068 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25922 0.00180 0.00000 0.00645 0.00645 2.26567 R2 2.25449 -0.00049 0.00000 0.00083 0.00083 2.25532 R3 2.58990 0.00164 0.00000 -0.00235 -0.00243 2.58747 R4 2.86850 0.00001 0.00000 -0.00301 -0.00304 2.86546 R5 2.78277 0.00052 0.00000 -0.00191 -0.00194 2.78083 R6 2.65685 0.00296 0.00000 0.00217 0.00224 2.65909 R7 2.86779 0.00092 0.00000 0.00281 0.00309 2.87088 R8 2.51574 0.00287 0.00000 0.00629 0.00586 2.52160 R9 2.02650 -0.00005 0.00000 0.00062 0.00062 2.02712 R10 2.04355 -0.00082 0.00000 -0.00807 -0.00737 2.03618 R11 2.90548 -0.00032 0.00000 0.00512 0.00476 2.91023 R12 2.85785 0.00310 0.00000 0.03022 0.02925 2.88710 R13 3.93081 0.00164 0.00000 0.05335 0.05301 3.98382 R14 2.74460 -0.00607 0.00000 -0.04348 -0.04424 2.70037 R15 2.02179 0.00536 0.00000 0.01925 0.01804 2.03983 R16 2.88971 -0.00391 0.00000 -0.03036 -0.03009 2.85962 R17 4.48705 0.00672 0.00000 0.09593 0.09593 4.58297 R18 2.73006 0.00277 0.00000 0.13372 0.13500 2.86506 R19 2.02360 0.00022 0.00000 0.00027 0.00027 2.02386 R20 3.47037 0.00186 0.00000 0.06779 0.06753 3.53791 R21 4.63588 0.00222 0.00000 0.14347 0.14309 4.77897 R22 2.03827 0.00051 0.00000 -0.00005 -0.00005 2.03822 R23 2.05512 0.00011 0.00000 0.00223 0.00223 2.05735 R24 2.93924 0.00136 0.00000 0.00522 0.00509 2.94434 R25 2.04111 -0.00002 0.00000 -0.00113 -0.00113 2.03997 R26 2.04436 0.00051 0.00000 0.00234 0.00234 2.04670 R27 2.09199 -0.00354 0.00000 -0.00241 -0.00033 2.09167 R28 2.81525 -0.00042 0.00000 0.01462 0.01533 2.83059 R29 2.09683 0.00750 0.00000 -0.00515 -0.00465 2.09218 A1 2.17383 0.00057 0.00000 0.00608 0.00547 2.17929 A2 2.27755 -0.00216 0.00000 -0.00724 -0.00790 2.26965 A3 1.82630 0.00180 0.00000 0.00719 0.00681 1.83310 A4 2.08083 -0.00025 0.00000 -0.00683 -0.00696 2.07388 A5 2.43156 -0.00072 0.00000 -0.01014 -0.01025 2.42131 A6 1.76545 0.00103 0.00000 0.01761 0.01781 1.78326 A7 1.95301 -0.00196 0.00000 -0.01133 -0.01110 1.94192 A8 2.06773 0.00147 0.00000 0.01024 0.01052 2.07825 A9 2.09231 -0.00038 0.00000 -0.00272 -0.00286 2.08945 A10 2.11974 -0.00111 0.00000 -0.00870 -0.00896 2.11079 A11 1.91648 0.00167 0.00000 0.02571 0.02600 1.94248 A12 1.91519 -0.00172 0.00000 -0.00434 -0.00494 1.91025 A13 1.80599 0.00013 0.00000 -0.00723 -0.00858 1.79741 A14 1.42988 0.00093 0.00000 -0.02970 -0.03015 1.39973 A15 1.95706 0.00005 0.00000 -0.01096 -0.01080 1.94626 A16 1.91042 -0.00100 0.00000 0.00210 0.00255 1.91297 A17 1.95277 0.00091 0.00000 -0.00405 -0.00327 1.94951 A18 2.47004 -0.00081 0.00000 -0.03337 -0.03464 2.43540 A19 2.11539 -0.00141 0.00000 0.00104 -0.00132 2.11408 A20 2.02698 0.00210 0.00000 0.04106 0.04095 2.06792 A21 1.76432 0.00089 0.00000 0.01563 0.01552 1.77984 A22 1.92938 0.00128 0.00000 0.01765 0.01816 1.94754 A23 1.99419 0.00019 0.00000 -0.00769 -0.00752 1.98668 A24 1.94204 -0.00054 0.00000 -0.03044 -0.02977 1.91227 A25 1.48964 -0.00151 0.00000 -0.04406 -0.04379 1.44585 A26 1.66458 -0.00063 0.00000 -0.05193 -0.05214 1.61244 A27 2.05108 -0.00151 0.00000 -0.00909 -0.00960 2.04148 A28 2.14573 0.00115 0.00000 0.00262 0.00287 2.14860 A29 2.08617 0.00036 0.00000 0.00634 0.00658 2.09275 A30 1.88568 0.00100 0.00000 0.01583 0.01595 1.90164 A31 1.84382 -0.00211 0.00000 -0.01270 -0.01297 1.83085 A32 1.98650 0.00082 0.00000 -0.00896 -0.00876 1.97773 A33 1.88854 0.00018 0.00000 0.00009 0.00020 1.88873 A34 1.92836 -0.00067 0.00000 0.00426 0.00389 1.93225 A35 1.92674 0.00072 0.00000 0.00140 0.00149 1.92823 A36 1.93667 -0.00051 0.00000 0.00658 0.00589 1.94256 A37 1.90844 -0.00051 0.00000 -0.00174 -0.00174 1.90670 A38 1.90011 0.00102 0.00000 -0.00146 -0.00110 1.89900 A39 1.90461 0.00091 0.00000 0.00638 0.00643 1.91104 A40 1.92322 -0.00079 0.00000 -0.00846 -0.00809 1.91513 A41 1.89017 -0.00012 0.00000 -0.00150 -0.00160 1.88856 A42 2.11755 0.00057 0.00000 -0.00037 -0.00115 2.11639 A43 1.75950 0.00063 0.00000 0.02213 0.02273 1.78223 A44 1.70850 -0.00010 0.00000 0.00336 0.00361 1.71211 A45 1.81642 0.00101 0.00000 0.01978 0.01913 1.83555 A46 2.05799 -0.00211 0.00000 -0.02066 -0.02066 2.03732 A47 3.46801 0.00053 0.00000 0.02549 0.02634 3.49434 A48 2.03207 0.00053 0.00000 -0.01623 -0.01584 2.01622 A49 0.78273 0.00041 0.00000 -0.00791 -0.00809 0.77463 A50 1.05105 -0.00068 0.00000 -0.05016 -0.05019 1.00086 A51 2.61776 0.00010 0.00000 -0.00211 -0.00331 2.61445 A52 1.88215 -0.00018 0.00000 -0.01558 -0.01613 1.86603 A53 2.19763 -0.00134 0.00000 -0.02279 -0.02354 2.17409 A54 1.65052 0.00029 0.00000 -0.02192 -0.02360 1.62692 A55 0.43344 0.00127 0.00000 0.02708 0.02787 0.46131 A56 4.07978 -0.00152 0.00000 -0.03837 -0.03967 4.04012 A57 2.54601 -0.00027 0.00000 -0.07331 -0.07171 2.47429 A58 2.37971 -0.00307 0.00000 -0.02948 -0.03048 2.34923 A59 2.97968 -0.00139 0.00000 -0.02844 -0.03010 2.94958 D1 -2.95781 0.00209 0.00000 0.06035 0.06089 -2.89692 D2 0.28629 0.00025 0.00000 0.00503 0.00519 0.29147 D3 0.40871 0.00011 0.00000 -0.04100 -0.04085 0.36786 D4 -1.58020 -0.00192 0.00000 -0.08246 -0.08211 -1.66231 D5 2.67091 -0.00245 0.00000 -0.06623 -0.06626 2.60465 D6 -2.84393 0.00235 0.00000 0.02011 0.02004 -2.82389 D7 1.45034 0.00032 0.00000 -0.02134 -0.02122 1.42912 D8 -0.58173 -0.00021 0.00000 -0.00511 -0.00537 -0.58710 D9 -3.07201 -0.00023 0.00000 0.00247 0.00240 -3.06960 D10 0.15960 -0.00067 0.00000 -0.00240 -0.00232 0.15728 D11 0.32270 -0.00055 0.00000 0.11413 0.11540 0.43809 D12 2.70361 0.00005 0.00000 -0.00166 -0.00152 2.70209 D13 0.15761 0.00031 0.00000 0.07166 0.07020 0.22780 D14 -2.93954 0.00013 0.00000 0.12164 0.12265 -2.81689 D15 -0.55863 0.00073 0.00000 0.00585 0.00574 -0.55289 D16 -3.10463 0.00099 0.00000 0.07917 0.07745 -3.02718 D17 3.07679 -0.00023 0.00000 -0.01627 -0.01581 3.06098 D18 0.91814 -0.00025 0.00000 -0.01682 -0.01637 0.90177 D19 -1.16839 -0.00056 0.00000 -0.00606 -0.00564 -1.17402 D20 -1.56206 0.00065 0.00000 0.03238 0.03306 -1.52901 D21 -0.15195 -0.00058 0.00000 -0.03183 -0.03165 -0.18360 D22 -2.31060 -0.00061 0.00000 -0.03239 -0.03222 -2.34281 D23 1.88607 -0.00092 0.00000 -0.02162 -0.02148 1.86458 D24 1.49239 0.00029 0.00000 0.01681 0.01721 1.50960 D25 -0.12966 -0.00105 0.00000 -0.01640 -0.01603 -0.14568 D26 2.98987 -0.00084 0.00000 -0.02295 -0.02290 2.96697 D27 3.10051 -0.00073 0.00000 -0.00091 -0.00032 3.10019 D28 -0.06315 -0.00052 0.00000 -0.00746 -0.00719 -0.07034 D29 -0.86248 0.00111 0.00000 0.01315 0.01278 -0.84970 D30 -2.96425 0.00063 0.00000 0.00219 0.00215 -2.96210 D31 1.25699 0.00048 0.00000 0.00584 0.00571 1.26271 D32 -2.99718 0.00016 0.00000 -0.00912 -0.00952 -3.00669 D33 1.18424 -0.00032 0.00000 -0.02008 -0.02015 1.16409 D34 -0.87770 -0.00047 0.00000 -0.01643 -0.01658 -0.89428 D35 1.13173 0.00076 0.00000 -0.00062 -0.00244 1.12929 D36 -0.97004 0.00028 0.00000 -0.01158 -0.01307 -0.98311 D37 -3.03198 0.00012 0.00000 -0.00792 -0.00951 -3.04148 D38 0.92142 -0.00013 0.00000 -0.06547 -0.06410 0.85732 D39 -1.18035 -0.00061 0.00000 -0.07643 -0.07473 -1.25508 D40 3.04089 -0.00077 0.00000 -0.07278 -0.07116 2.96973 D41 -2.78617 -0.00142 0.00000 0.04051 0.04092 -2.74525 D42 -0.82669 0.00046 0.00000 0.08370 0.08453 -0.74216 D43 1.39764 0.00032 0.00000 0.05672 0.05717 1.45482 D44 -0.74390 0.00013 0.00000 0.06731 0.06757 -0.67632 D45 1.21559 0.00200 0.00000 0.11051 0.11118 1.32677 D46 -2.84327 0.00186 0.00000 0.08352 0.08382 -2.75944 D47 1.43647 0.00009 0.00000 0.05182 0.05322 1.48969 D48 -2.88723 0.00197 0.00000 0.09502 0.09683 -2.79041 D49 -0.66291 0.00183 0.00000 0.06804 0.06948 -0.59343 D50 2.33404 0.00061 0.00000 0.07434 0.07556 2.40959 D51 0.38468 0.00250 0.00000 0.13163 0.13034 0.51502 D52 3.06303 -0.00104 0.00000 -0.03172 -0.03245 3.03058 D53 -0.05728 -0.00126 0.00000 -0.02536 -0.02577 -0.08305 D54 -0.66615 0.00067 0.00000 0.02879 0.02871 -0.63745 D55 2.49672 0.00046 0.00000 0.03515 0.03539 2.53211 D56 0.90879 -0.00018 0.00000 -0.00524 -0.00528 0.90351 D57 -2.21152 -0.00040 0.00000 0.00112 0.00140 -2.21012 D58 1.20442 0.00185 0.00000 -0.00214 -0.00224 1.20218 D59 -1.91589 0.00163 0.00000 0.00422 0.00444 -1.91144 D60 2.77522 0.00041 0.00000 -0.02017 -0.02057 2.75465 D61 -1.48999 0.00004 0.00000 -0.01897 -0.01946 -1.50945 D62 0.62668 -0.00002 0.00000 -0.03129 -0.03141 0.59526 D63 -0.91333 0.00141 0.00000 0.03764 0.03688 -0.87644 D64 1.10464 0.00104 0.00000 0.03884 0.03799 1.14264 D65 -3.06187 0.00097 0.00000 0.02652 0.02604 -3.03583 D66 1.02850 0.00014 0.00000 -0.01645 -0.01528 1.01322 D67 3.04647 -0.00023 0.00000 -0.01525 -0.01417 3.03230 D68 -1.12004 -0.00029 0.00000 -0.02756 -0.02613 -1.14617 D69 0.75016 -0.00144 0.00000 -0.02414 -0.02360 0.72655 D70 2.76813 -0.00181 0.00000 -0.02294 -0.02249 2.74563 D71 -1.39839 -0.00187 0.00000 -0.03525 -0.03445 -1.43284 D72 1.81118 0.00092 0.00000 -0.06560 -0.06667 1.74451 D73 -0.61178 0.00044 0.00000 0.04366 0.04344 -0.56834 D74 2.13365 -0.00141 0.00000 0.00554 0.00735 2.14099 D75 -0.45778 0.00235 0.00000 -0.05965 -0.05810 -0.51589 D76 -2.88075 0.00187 0.00000 0.04961 0.05201 -2.82874 D77 -0.13532 0.00003 0.00000 0.01149 0.01591 -0.11941 D78 -2.45179 0.00279 0.00000 -0.03156 -0.03279 -2.48458 D79 1.40844 0.00231 0.00000 0.07771 0.07732 1.48576 D80 -2.12932 0.00046 0.00000 0.03959 0.04122 -2.08810 D81 -1.08935 -0.00229 0.00000 -0.00011 0.00162 -1.08773 D82 1.01405 0.00017 0.00000 0.02614 0.02739 1.04143 D83 0.14983 0.00112 0.00000 0.02312 0.02341 0.17324 D84 2.25387 0.00076 0.00000 0.02924 0.02923 2.28310 D85 -1.95603 0.00070 0.00000 0.02625 0.02633 -1.92970 D86 -1.97523 -0.00027 0.00000 0.00565 0.00594 -1.96930 D87 0.12881 -0.00063 0.00000 0.01178 0.01175 0.14056 D88 2.20209 -0.00069 0.00000 0.00879 0.00885 2.21095 D89 2.21964 -0.00052 0.00000 0.00191 0.00222 2.22186 D90 -1.95950 -0.00088 0.00000 0.00804 0.00804 -1.95146 D91 0.11379 -0.00095 0.00000 0.00505 0.00514 0.11892 D92 2.20628 0.00135 0.00000 0.01795 0.01819 2.22446 D93 1.74066 0.00104 0.00000 0.00084 0.00288 1.74354 D94 0.71777 -0.00115 0.00000 -0.00697 -0.00668 0.71109 D95 -2.77706 -0.00087 0.00000 -0.05253 -0.05143 -2.82849 D96 3.01930 -0.00188 0.00000 -0.01830 -0.01856 3.00073 D97 -0.47554 -0.00160 0.00000 -0.06386 -0.06331 -0.53885 D98 -2.61481 -0.00007 0.00000 -0.05701 -0.05718 -2.67199 D99 -2.73510 -0.00099 0.00000 -0.08091 -0.08187 -2.81697 D100 2.70079 -0.00054 0.00000 -0.01993 -0.02062 2.68017 D101 2.45800 -0.00079 0.00000 -0.03440 -0.03366 2.42434 D102 -0.78707 0.00082 0.00000 -0.04389 -0.04347 -0.83053 D103 -1.19199 -0.00018 0.00000 -0.05297 -0.05216 -1.24415 D104 -0.86987 0.00097 0.00000 -0.06104 -0.06016 -0.93003 D105 -1.27479 -0.00004 0.00000 -0.07013 -0.06885 -1.34364 D106 2.94459 0.00161 0.00000 -0.03993 -0.04116 2.90343 D107 -2.86698 -0.00166 0.00000 -0.17085 -0.16679 -3.03377 Item Value Threshold Converged? Maximum Force 0.007499 0.000450 NO RMS Force 0.001538 0.000300 NO Maximum Displacement 0.156110 0.001800 NO RMS Displacement 0.029580 0.001200 NO Predicted change in Energy=-5.292426D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.276675 1.233449 -0.963317 2 8 0 0.657332 5.562724 -0.038409 3 6 0 0.854747 4.439790 -0.391117 4 6 0 0.450629 2.150519 -0.703566 5 8 0 -0.121004 3.502719 -0.602294 6 6 0 4.471903 3.709074 -1.312118 7 6 0 3.501594 4.288090 -0.296628 8 6 0 4.097872 1.626357 -0.275613 9 6 0 4.675092 2.390481 -1.336224 10 1 0 4.907541 4.347905 -2.055631 11 1 0 5.218430 1.896503 -2.115822 12 1 0 4.132764 0.547510 -0.282074 13 1 0 3.493132 5.364936 -0.333263 14 6 0 4.064050 2.228626 1.112205 15 1 0 3.289388 1.744332 1.685520 16 1 0 5.025494 1.970427 1.552922 17 6 0 3.863075 3.773682 1.109219 18 1 0 3.074011 4.035656 1.797759 19 1 0 4.773195 4.261390 1.436103 20 6 0 2.151374 3.748579 -0.765628 21 1 0 2.162817 3.857255 -1.867084 22 6 0 1.788219 2.364535 -0.322694 23 1 0 2.584885 1.597100 -0.368619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.524427 0.000000 3 C 3.447920 1.193464 0.000000 4 C 1.198941 3.482571 2.345570 0.000000 5 O 2.303076 2.273190 1.369229 1.471552 0.000000 6 C 5.366505 4.428239 3.803420 4.355465 4.652013 7 C 4.904144 3.127490 2.652874 3.747425 3.719335 8 C 4.445670 5.233408 4.294950 3.709484 4.628862 9 C 5.098802 5.281083 4.437108 4.278309 4.977777 10 H 6.145656 4.858934 4.382258 5.149821 5.302150 11 H 5.653679 6.209704 5.337100 4.979047 5.777564 12 H 4.514173 6.106583 5.089904 4.037995 5.189445 13 H 5.628286 2.857940 2.796483 4.441445 4.074581 14 C 4.913254 4.903657 4.177182 4.044742 4.698669 15 H 4.471482 4.947703 4.183945 3.732463 4.467303 16 H 5.915031 5.875182 5.222276 5.104269 5.786131 17 C 5.280693 3.846363 3.427060 4.191138 4.344603 18 H 5.167495 3.397615 3.143188 4.085646 4.031426 19 H 6.358210 4.561577 4.327216 5.264840 5.355729 20 C 3.501483 2.460108 1.516335 2.334562 2.291468 21 H 3.694898 2.918760 2.056422 2.682966 2.634621 22 C 2.439988 3.404135 2.276562 1.407130 2.240262 23 H 2.945240 4.421614 3.327877 2.230137 3.317804 6 7 8 9 10 6 C 0.000000 7 C 1.519203 0.000000 8 C 2.356258 2.727785 0.000000 9 C 1.334374 2.461458 1.428973 0.000000 10 H 1.072705 2.252633 3.351246 2.098354 0.000000 11 H 2.118644 3.460733 2.171404 1.070982 2.471770 12 H 3.342378 3.793484 1.079431 2.191322 4.264831 13 H 2.158247 1.077502 3.787612 3.354153 2.449787 14 C 2.869741 2.557843 1.513245 2.528709 3.903589 15 H 3.774174 3.231818 2.124525 3.386535 4.836654 16 H 3.396735 3.333867 2.079041 2.940474 4.322958 17 C 2.497543 1.540029 2.565910 2.924519 3.381851 18 H 3.425214 2.152442 3.339443 3.884830 4.278778 19 H 2.819317 2.149428 3.213944 3.346001 3.495388 20 C 2.384338 1.527786 2.921094 2.922185 3.101573 21 H 2.379459 2.108145 3.354716 2.957155 2.794602 22 C 3.160523 2.576121 2.425205 3.059731 4.082523 23 H 2.985207 2.843758 1.516125 2.436119 3.975886 11 12 13 14 15 11 H 0.000000 12 H 2.522119 0.000000 13 H 4.264293 4.859973 0.000000 14 C 3.444278 2.185151 3.500252 0.000000 15 H 4.265508 2.452569 4.150394 1.078578 0.000000 16 H 3.674557 2.487745 4.174748 1.088702 1.755780 17 C 3.970098 3.523722 2.179381 1.558076 2.186207 18 H 4.948799 4.196882 2.546351 2.171524 2.304159 19 H 4.290349 4.141883 2.446841 2.177138 2.932486 20 C 3.828843 3.795599 2.144730 3.081371 3.364552 21 H 3.639119 4.165015 2.528922 3.891437 4.284227 22 C 3.898808 2.966499 3.450978 2.693847 2.582844 23 H 3.174573 1.872180 3.875919 2.186228 2.176578 16 17 18 19 20 16 H 0.000000 17 C 2.190849 0.000000 18 H 2.851911 1.079508 0.000000 19 H 2.307772 1.083066 1.751850 0.000000 20 C 4.098544 2.538819 2.739457 3.461870 0.000000 21 H 4.842673 3.428738 3.780631 4.229473 1.106863 22 C 3.762074 2.888096 2.990355 3.949875 1.497882 23 H 3.128620 2.924942 3.298331 3.891550 2.230338 21 22 23 21 H 0.000000 22 C 2.180293 0.000000 23 H 2.744419 1.107132 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.465324 2.201392 0.059866 2 8 0 -1.877401 -2.279281 -0.160038 3 6 0 -1.605366 -1.137561 0.056362 4 6 0 -1.810228 1.198557 0.008590 5 8 0 -2.499847 -0.101228 0.029806 6 6 0 1.959878 -0.586752 1.261208 7 6 0 1.040187 -1.223793 0.233430 8 6 0 1.895139 1.347098 -0.083403 9 6 0 2.288752 0.699592 1.128111 10 1 0 2.256337 -1.144968 2.127928 11 1 0 2.800039 1.254324 1.888282 12 1 0 2.035409 2.408651 -0.219786 13 1 0 0.922115 -2.279325 0.414877 14 6 0 1.936727 0.554443 -1.371766 15 1 0 1.272777 1.013498 -2.087146 16 1 0 2.957090 0.664248 -1.735185 17 6 0 1.585099 -0.951399 -1.180982 18 1 0 0.844490 -1.243566 -1.910005 19 1 0 2.470081 -1.556061 -1.336614 20 6 0 -0.289333 -0.510481 0.473617 21 1 0 -0.395419 -0.458438 1.574154 22 6 0 -0.469670 0.819994 -0.190434 23 1 0 0.390545 1.516385 -0.161981 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2864709 0.7179957 0.5658875 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 803.5199392960 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 4.13D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\final project\Dielsalder_react_prod_ENDO_Qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999894 -0.013986 -0.000592 0.004083 Ang= -1.67 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.510130371 A.U. after 15 cycles NFock= 15 Conv=0.81D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.002274436 0.001918317 0.000908970 2 8 0.000652185 -0.000180103 0.000214369 3 6 -0.000387839 -0.000661307 0.001461393 4 6 -0.008071751 -0.003959106 0.003420167 5 8 -0.000117198 0.000877677 -0.001428380 6 6 -0.000904140 0.007582921 -0.000081613 7 6 -0.004316731 -0.001690674 0.002416657 8 6 0.013716182 -0.005100322 0.012016314 9 6 -0.000269849 -0.004239612 -0.000264871 10 1 -0.000142827 0.000181710 -0.000227188 11 1 -0.001147527 0.000109134 -0.000597359 12 1 0.000565770 0.001953734 -0.006218253 13 1 0.001387180 0.002691041 0.001275517 14 6 -0.002080826 0.002656134 -0.000430646 15 1 0.000267152 0.000374860 0.000535575 16 1 0.000566846 -0.000108872 -0.000484711 17 6 0.002652734 -0.001527654 -0.000452378 18 1 -0.000511999 -0.000348296 -0.000386096 19 1 -0.000173971 -0.000067208 0.000430771 20 6 0.002815721 0.002342225 -0.006447771 21 1 0.000150028 -0.004592847 0.001133843 22 6 0.002482137 0.011536720 -0.005846124 23 1 -0.009405712 -0.009748470 -0.000948186 ------------------------------------------------------------------- Cartesian Forces: Max 0.013716182 RMS 0.003963869 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005042541 RMS 0.001071358 Search for a saddle point. Step number 39 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 38 39 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00540 0.00023 0.00130 0.00716 0.00946 Eigenvalues --- 0.01166 0.01356 0.01537 0.01753 0.01933 Eigenvalues --- 0.02169 0.02475 0.02522 0.02747 0.02928 Eigenvalues --- 0.03145 0.03458 0.03728 0.03973 0.04052 Eigenvalues --- 0.04203 0.04387 0.04816 0.05052 0.05995 Eigenvalues --- 0.06292 0.07546 0.07928 0.07968 0.08644 Eigenvalues --- 0.10273 0.11960 0.12151 0.12335 0.12832 Eigenvalues --- 0.13473 0.14574 0.15537 0.16694 0.18294 Eigenvalues --- 0.21255 0.22116 0.23336 0.23832 0.24581 Eigenvalues --- 0.25076 0.25296 0.27093 0.28141 0.29231 Eigenvalues --- 0.29640 0.30019 0.30701 0.30770 0.31657 Eigenvalues --- 0.33349 0.34556 0.35594 0.35644 0.43233 Eigenvalues --- 0.55149 0.85465 0.867541000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D107 D75 R18 D72 D78 1 0.36512 -0.31572 -0.26609 -0.23415 -0.22640 D96 R21 D106 A59 A58 1 0.19677 -0.19206 -0.19145 0.17486 0.17025 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00079 -0.00733 -0.00886 -0.00540 2 R2 -0.00104 -0.01221 -0.00324 0.00023 3 R3 0.00270 0.02970 0.00027 0.00130 4 R4 0.00706 0.00474 0.00101 0.00716 5 R5 0.01200 -0.01140 -0.00043 0.00946 6 R6 0.00391 0.01994 0.00024 0.01166 7 R7 0.00035 0.01020 0.00184 0.01356 8 R8 -0.00945 -0.02887 -0.00036 0.01537 9 R9 -0.00090 -0.00055 0.00114 0.01753 10 R10 -0.02931 0.00275 -0.00034 0.01933 11 R11 0.01126 0.00065 0.00088 0.02169 12 R12 -0.10871 0.03845 -0.00091 0.02475 13 R13 -0.20782 -0.07566 -0.00005 0.02522 14 R14 -0.01189 -0.00607 0.00065 0.02747 15 R15 0.00945 0.02958 -0.00041 0.02928 16 R16 -0.03389 0.03092 -0.00040 0.03145 17 R17 -0.15256 -0.01423 -0.00033 0.03458 18 R18 -0.17055 -0.26609 -0.00074 0.03728 19 R19 -0.00097 0.00032 0.00059 0.03973 20 R20 -0.21481 -0.12177 0.00090 0.04052 21 R21 -0.09515 -0.19206 0.00004 0.04203 22 R22 -0.00178 0.00344 -0.00011 0.04387 23 R23 -0.00134 -0.00294 -0.00080 0.04816 24 R24 -0.02425 0.00718 -0.00174 0.05052 25 R25 -0.00174 0.00162 0.00032 0.05995 26 R26 -0.00159 0.00050 -0.00204 0.06292 27 R27 0.01802 0.01642 0.00007 0.07546 28 R28 0.00365 0.00626 -0.00030 0.07928 29 R29 0.01620 0.08806 -0.00042 0.07968 30 A1 0.00311 -0.01279 -0.00158 0.08644 31 A2 -0.00399 0.02774 -0.00213 0.10273 32 A3 0.00196 -0.01706 0.00084 0.11960 33 A4 -0.00031 0.01457 -0.00117 0.12151 34 A5 -0.00267 0.01203 0.00052 0.12335 35 A6 0.00532 -0.02873 0.00022 0.12832 36 A7 -0.00403 0.01158 0.00075 0.13473 37 A8 -0.00952 0.01370 -0.00202 0.14574 38 A9 0.00632 -0.01221 -0.00255 0.15537 39 A10 0.00287 0.00284 0.00030 0.16694 40 A11 -0.02305 -0.01665 0.00129 0.18294 41 A12 0.00032 0.00127 -0.00107 0.21255 42 A13 0.12539 0.00984 -0.00049 0.22116 43 A14 0.08195 0.00416 0.00169 0.23336 44 A15 0.00945 0.00499 0.00102 0.23832 45 A16 0.06229 -0.03198 -0.00070 0.24581 46 A17 -0.16903 0.03280 -0.00050 0.25076 47 A18 -0.12056 0.07444 -0.00131 0.25296 48 A19 -0.00410 0.05312 0.00336 0.27093 49 A20 0.04935 0.00271 0.00336 0.28141 50 A21 0.12204 0.02517 -0.00353 0.29231 51 A22 0.15496 0.00734 -0.00031 0.29640 52 A23 -0.04284 -0.09457 0.00045 0.30019 53 A24 -0.03106 0.00288 -0.00005 0.30701 54 A25 -0.11030 0.03309 0.00046 0.30770 55 A26 -0.13537 0.00546 -0.00226 0.31657 56 A27 -0.01644 -0.02754 0.00354 0.33349 57 A28 0.00731 0.01018 0.00097 0.34556 58 A29 0.00895 0.01797 -0.00001 0.35594 59 A30 0.02336 -0.00848 0.00016 0.35644 60 A31 -0.00463 0.01503 0.00272 0.43233 61 A32 -0.03168 -0.00557 0.00437 0.55149 62 A33 -0.00497 -0.00181 0.00142 0.85465 63 A34 0.00142 -0.00284 -0.00186 0.86754 64 A35 0.01724 0.00449 0.000001000.00000 65 A36 0.01127 -0.02864 0.000001000.00000 66 A37 -0.01605 0.01268 0.000001000.00000 67 A38 0.00987 0.00391 0.000001000.00000 68 A39 -0.00375 0.00264 0.000001000.00000 69 A40 -0.00348 0.01155 0.000001000.00000 70 A41 0.00192 -0.00141 0.000001000.00000 71 A42 0.09656 0.10028 0.000001000.00000 72 A43 -0.04438 -0.04258 0.000001000.00000 73 A44 0.00482 -0.01842 0.000001000.00000 74 A45 -0.08680 -0.08239 0.000001000.00000 75 A46 0.05650 -0.00385 0.000001000.00000 76 A47 -0.03956 -0.06100 0.000001000.00000 77 A48 -0.04915 0.04085 0.000001000.00000 78 A49 0.03723 0.05348 0.000001000.00000 79 A50 0.02672 0.08050 0.000001000.00000 80 A51 -0.06919 -0.09769 0.000001000.00000 81 A52 -0.00192 -0.01198 0.000001000.00000 82 A53 -0.03181 0.05457 0.000001000.00000 83 A54 -0.02264 0.00111 0.000001000.00000 84 A55 -0.01000 -0.12808 0.000001000.00000 85 A56 -0.03374 0.04259 0.000001000.00000 86 A57 -0.07404 -0.12731 0.000001000.00000 87 A58 -0.00620 0.17025 0.000001000.00000 88 A59 0.04797 0.17486 0.000001000.00000 89 D1 0.02004 -0.06301 0.000001000.00000 90 D2 -0.00221 -0.02045 0.000001000.00000 91 D3 -0.16384 -0.02847 0.000001000.00000 92 D4 -0.06937 0.05691 0.000001000.00000 93 D5 -0.02022 0.01606 0.000001000.00000 94 D6 -0.13971 -0.07571 0.000001000.00000 95 D7 -0.04524 0.00967 0.000001000.00000 96 D8 0.00391 -0.03118 0.000001000.00000 97 D9 0.01844 0.05006 0.000001000.00000 98 D10 -0.00243 0.06872 0.000001000.00000 99 D11 0.17049 0.13826 0.000001000.00000 100 D12 -0.02147 -0.06656 0.000001000.00000 101 D13 0.05257 0.06075 0.000001000.00000 102 D14 0.19861 0.11276 0.000001000.00000 103 D15 0.00665 -0.09206 0.000001000.00000 104 D16 0.08069 0.03526 0.000001000.00000 105 D17 -0.01535 0.01248 0.000001000.00000 106 D18 -0.01183 0.01664 0.000001000.00000 107 D19 0.11676 -0.02706 0.000001000.00000 108 D20 0.08927 -0.06465 0.000001000.00000 109 D21 -0.01875 0.06004 0.000001000.00000 110 D22 -0.01522 0.06419 0.000001000.00000 111 D23 0.11337 0.02049 0.000001000.00000 112 D24 0.08588 -0.01710 0.000001000.00000 113 D25 0.00333 0.04000 0.000001000.00000 114 D26 -0.00407 0.06474 0.000001000.00000 115 D27 0.00656 -0.00725 0.000001000.00000 116 D28 -0.00084 0.01749 0.000001000.00000 117 D29 -0.01962 -0.03341 0.000001000.00000 118 D30 -0.01149 -0.02675 0.000001000.00000 119 D31 -0.01032 -0.03454 0.000001000.00000 120 D32 0.00307 -0.01650 0.000001000.00000 121 D33 0.01119 -0.00984 0.000001000.00000 122 D34 0.01236 -0.01764 0.000001000.00000 123 D35 0.03839 -0.00248 0.000001000.00000 124 D36 0.04652 0.00418 0.000001000.00000 125 D37 0.04769 -0.00361 0.000001000.00000 126 D38 0.05164 0.01342 0.000001000.00000 127 D39 0.05977 0.02008 0.000001000.00000 128 D40 0.06094 0.01229 0.000001000.00000 129 D41 0.06724 0.01439 0.000001000.00000 130 D42 -0.00369 -0.04854 0.000001000.00000 131 D43 -0.08404 -0.04662 0.000001000.00000 132 D44 0.13559 -0.01421 0.000001000.00000 133 D45 0.06466 -0.07715 0.000001000.00000 134 D46 -0.01569 -0.07522 0.000001000.00000 135 D47 0.07441 -0.00795 0.000001000.00000 136 D48 0.00348 -0.07088 0.000001000.00000 137 D49 -0.07687 -0.06895 0.000001000.00000 138 D50 0.03508 -0.04488 0.000001000.00000 139 D51 -0.03655 -0.06749 0.000001000.00000 140 D52 -0.00107 0.05589 0.000001000.00000 141 D53 0.00609 0.03209 0.000001000.00000 142 D54 -0.00804 -0.05459 0.000001000.00000 143 D55 -0.00088 -0.07839 0.000001000.00000 144 D56 -0.06023 -0.00236 0.000001000.00000 145 D57 -0.05307 -0.02616 0.000001000.00000 146 D58 -0.04796 -0.04122 0.000001000.00000 147 D59 -0.04080 -0.06502 0.000001000.00000 148 D60 -0.01714 0.00906 0.000001000.00000 149 D61 -0.01447 0.01071 0.000001000.00000 150 D62 -0.01425 0.02297 0.000001000.00000 151 D63 -0.01477 -0.05288 0.000001000.00000 152 D64 -0.01210 -0.05123 0.000001000.00000 153 D65 -0.01188 -0.03897 0.000001000.00000 154 D66 -0.09603 -0.03700 0.000001000.00000 155 D67 -0.09337 -0.03534 0.000001000.00000 156 D68 -0.09314 -0.02308 0.000001000.00000 157 D69 -0.13084 -0.00387 0.000001000.00000 158 D70 -0.12818 -0.00221 0.000001000.00000 159 D71 -0.12795 0.01004 0.000001000.00000 160 D72 -0.14191 -0.23415 0.000001000.00000 161 D73 0.03127 -0.04453 0.000001000.00000 162 D74 0.10698 0.01000 0.000001000.00000 163 D75 -0.19689 -0.31572 0.000001000.00000 164 D76 -0.02371 -0.12610 0.000001000.00000 165 D77 0.05200 -0.07157 0.000001000.00000 166 D78 -0.11431 -0.22640 0.000001000.00000 167 D79 0.05887 -0.03678 0.000001000.00000 168 D80 0.13458 0.01775 0.000001000.00000 169 D81 0.06327 0.01687 0.000001000.00000 170 D82 0.09756 0.02475 0.000001000.00000 171 D83 0.03219 0.02517 0.000001000.00000 172 D84 0.01686 0.02431 0.000001000.00000 173 D85 0.01486 0.03110 0.000001000.00000 174 D86 0.02355 0.04246 0.000001000.00000 175 D87 0.00823 0.04161 0.000001000.00000 176 D88 0.00623 0.04840 0.000001000.00000 177 D89 0.01764 0.04365 0.000001000.00000 178 D90 0.00231 0.04280 0.000001000.00000 179 D91 0.00031 0.04958 0.000001000.00000 180 D92 0.04624 0.05349 0.000001000.00000 181 D93 0.05547 0.06282 0.000001000.00000 182 D94 -0.00799 0.08499 0.000001000.00000 183 D95 -0.12448 -0.05713 0.000001000.00000 184 D96 0.15545 0.19677 0.000001000.00000 185 D97 0.03897 0.05465 0.000001000.00000 186 D98 -0.16031 -0.07121 0.000001000.00000 187 D99 -0.17047 -0.02389 0.000001000.00000 188 D100 0.07113 0.15632 0.000001000.00000 189 D101 0.07279 0.15514 0.000001000.00000 190 D102 -0.02160 -0.01743 0.000001000.00000 191 D103 -0.04910 -0.01271 0.000001000.00000 192 D104 -0.01730 -0.00107 0.000001000.00000 193 D105 -0.04480 0.00364 0.000001000.00000 194 D106 -0.16787 -0.19145 0.000001000.00000 195 D107 -0.20761 0.36512 0.000001000.00000 RFO step: Lambda0=6.561686459D-03 Lambda=-3.74398185D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.735 Iteration 1 RMS(Cart)= 0.04562187 RMS(Int)= 0.01405681 Iteration 2 RMS(Cart)= 0.01060251 RMS(Int)= 0.00339722 Iteration 3 RMS(Cart)= 0.00017379 RMS(Int)= 0.00339154 Iteration 4 RMS(Cart)= 0.00000097 RMS(Int)= 0.00339154 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26567 -0.00304 0.00000 -0.01021 -0.01021 2.25546 R2 2.25532 -0.00021 0.00000 -0.00776 -0.00776 2.24756 R3 2.58747 0.00023 0.00000 0.00571 0.00099 2.58846 R4 2.86546 0.00025 0.00000 0.00784 0.00774 2.87320 R5 2.78083 0.00014 0.00000 -0.00981 -0.01349 2.76734 R6 2.65909 0.00425 0.00000 0.04032 0.04235 2.70144 R7 2.87088 -0.00136 0.00000 -0.00700 -0.00822 2.86266 R8 2.52160 0.00504 0.00000 -0.00831 -0.01022 2.51139 R9 2.02712 0.00021 0.00000 0.00034 0.00034 2.02746 R10 2.03618 0.00162 0.00000 0.01670 0.01627 2.05245 R11 2.91023 0.00059 0.00000 0.00095 -0.00177 2.90846 R12 2.88710 -0.00027 0.00000 0.01967 0.01828 2.90538 R13 3.98382 -0.00038 0.00000 -0.03474 -0.03490 3.94891 R14 2.70037 0.00056 0.00000 -0.01290 -0.01378 2.68659 R15 2.03983 -0.00028 0.00000 0.00467 -0.00212 2.03771 R16 2.85962 0.00088 0.00000 0.00825 0.00799 2.86761 R17 4.58297 0.00452 0.00000 0.11546 0.11852 4.70149 R18 2.86506 0.00424 0.00000 0.02856 0.03655 2.90161 R19 2.02386 -0.00020 0.00000 0.00002 0.00002 2.02388 R20 3.53791 0.00153 0.00000 0.03451 0.03508 3.57298 R21 4.77897 0.00143 0.00000 -0.03008 -0.03114 4.74783 R22 2.03822 -0.00008 0.00000 0.00206 0.00206 2.04028 R23 2.05735 0.00033 0.00000 0.00148 0.00148 2.05883 R24 2.94434 -0.00015 0.00000 0.00127 -0.00218 2.94216 R25 2.03997 0.00004 0.00000 0.00146 0.00146 2.04143 R26 2.04670 -0.00005 0.00000 0.00002 0.00002 2.04672 R27 2.09167 -0.00190 0.00000 0.01081 0.01145 2.10312 R28 2.83059 0.00002 0.00000 0.02410 0.03327 2.86385 R29 2.09218 0.00295 0.00000 0.02095 0.02280 2.11497 A1 2.17929 -0.00003 0.00000 -0.00052 -0.00081 2.17849 A2 2.26965 -0.00138 0.00000 0.01074 0.01075 2.28040 A3 1.83310 0.00140 0.00000 -0.01122 -0.01138 1.82172 A4 2.07388 0.00098 0.00000 0.00387 0.00134 2.07521 A5 2.42131 -0.00033 0.00000 -0.00508 -0.00779 2.41353 A6 1.78326 -0.00064 0.00000 0.00049 0.00551 1.78877 A7 1.94192 -0.00020 0.00000 0.00129 -0.00003 1.94189 A8 2.07825 -0.00054 0.00000 0.00173 0.00121 2.07947 A9 2.08945 0.00010 0.00000 -0.00202 -0.00176 2.08769 A10 2.11079 0.00043 0.00000 0.00154 0.00178 2.11256 A11 1.94248 -0.00061 0.00000 -0.01586 -0.01645 1.92603 A12 1.91025 0.00018 0.00000 -0.00186 -0.00016 1.91009 A13 1.79741 -0.00027 0.00000 -0.01047 -0.01163 1.78577 A14 1.39973 -0.00023 0.00000 -0.03477 -0.03569 1.36404 A15 1.94626 0.00003 0.00000 -0.00086 -0.00250 1.94376 A16 1.91297 0.00009 0.00000 -0.00711 -0.00727 1.90571 A17 1.94951 0.00056 0.00000 0.03561 0.03684 1.98635 A18 2.43540 -0.00022 0.00000 0.03879 0.03928 2.47468 A19 2.11408 -0.00014 0.00000 0.02713 0.02213 2.13621 A20 2.06792 -0.00063 0.00000 0.00884 0.00882 2.07675 A21 1.77984 -0.00106 0.00000 0.00121 0.00174 1.78158 A22 1.94754 -0.00085 0.00000 -0.02309 -0.01976 1.92778 A23 1.98668 0.00163 0.00000 -0.02446 -0.02060 1.96608 A24 1.91227 -0.00015 0.00000 -0.02723 -0.02684 1.88544 A25 1.44585 -0.00036 0.00000 -0.00126 0.00081 1.44666 A26 1.61244 0.00057 0.00000 -0.00932 -0.00883 1.60362 A27 2.04148 0.00004 0.00000 -0.00281 -0.00372 2.03776 A28 2.14860 -0.00020 0.00000 -0.00425 -0.00374 2.14486 A29 2.09275 0.00016 0.00000 0.00678 0.00717 2.09992 A30 1.90164 0.00016 0.00000 0.00060 -0.00038 1.90125 A31 1.83085 -0.00055 0.00000 0.00071 0.00151 1.83235 A32 1.97773 0.00079 0.00000 -0.00047 -0.00021 1.97752 A33 1.88873 0.00018 0.00000 -0.00220 -0.00217 1.88657 A34 1.93225 -0.00075 0.00000 -0.00359 -0.00219 1.93006 A35 1.92823 0.00018 0.00000 0.00507 0.00350 1.93173 A36 1.94256 0.00033 0.00000 -0.01476 -0.01628 1.92628 A37 1.90670 -0.00016 0.00000 0.00795 0.00917 1.91587 A38 1.89900 0.00003 0.00000 0.00067 0.00031 1.89931 A39 1.91104 -0.00042 0.00000 -0.00475 -0.00404 1.90699 A40 1.91513 0.00009 0.00000 0.01124 0.01147 1.92660 A41 1.88856 0.00013 0.00000 0.00009 -0.00018 1.88838 A42 2.11639 -0.00085 0.00000 0.03806 0.03375 2.15014 A43 1.78223 0.00034 0.00000 -0.01752 -0.01770 1.76453 A44 1.71211 -0.00064 0.00000 -0.00333 -0.00269 1.70942 A45 1.83555 0.00082 0.00000 -0.04061 -0.03950 1.79605 A46 2.03732 0.00048 0.00000 0.01769 0.01998 2.05730 A47 3.49434 -0.00030 0.00000 -0.02084 -0.02039 3.47395 A48 2.01622 -0.00038 0.00000 -0.00033 -0.00124 2.01498 A49 0.77463 -0.00022 0.00000 0.02598 0.02508 0.79971 A50 1.00086 -0.00021 0.00000 0.02330 0.02270 1.02356 A51 2.61445 0.00071 0.00000 -0.03766 -0.04742 2.56703 A52 1.86603 0.00028 0.00000 -0.04535 -0.05508 1.81095 A53 2.17409 -0.00088 0.00000 0.03242 0.02752 2.20161 A54 1.62692 -0.00033 0.00000 -0.04134 -0.04555 1.58136 A55 0.46131 0.00137 0.00000 -0.04425 -0.04120 0.42011 A56 4.04012 -0.00060 0.00000 -0.01293 -0.02756 4.01256 A57 2.47429 0.00038 0.00000 -0.17967 -0.18382 2.29047 A58 2.34923 -0.00230 0.00000 0.07483 0.07040 2.41964 A59 2.94958 -0.00252 0.00000 0.05329 0.04328 2.99286 D1 -2.89692 0.00026 0.00000 -0.02158 -0.02423 -2.92115 D2 0.29147 0.00059 0.00000 -0.00115 -0.00100 0.29047 D3 0.36786 0.00034 0.00000 -0.06944 -0.07187 0.29600 D4 -1.66231 -0.00053 0.00000 -0.02393 -0.02440 -1.68671 D5 2.60465 -0.00015 0.00000 -0.02360 -0.02315 2.58150 D6 -2.82389 0.00005 0.00000 -0.09181 -0.09750 -2.92139 D7 1.42912 -0.00082 0.00000 -0.04630 -0.05003 1.37909 D8 -0.58710 -0.00044 0.00000 -0.04597 -0.04878 -0.63588 D9 -3.06960 -0.00079 0.00000 0.04091 0.04213 -3.02747 D10 0.15728 -0.00080 0.00000 0.04767 0.05075 0.20803 D11 0.43809 -0.00071 0.00000 0.23457 0.22725 0.66534 D12 2.70209 0.00041 0.00000 -0.05828 -0.05635 2.64574 D13 0.22780 0.00002 0.00000 0.12139 0.12747 0.35527 D14 -2.81689 -0.00060 0.00000 0.22646 0.21695 -2.59994 D15 -0.55289 0.00052 0.00000 -0.06639 -0.06665 -0.61953 D16 -3.02718 0.00014 0.00000 0.11327 0.11717 -2.91001 D17 3.06098 -0.00018 0.00000 -0.00621 -0.00706 3.05392 D18 0.90177 0.00007 0.00000 0.00705 0.00727 0.90904 D19 -1.17402 -0.00052 0.00000 -0.02769 -0.02903 -1.20306 D20 -1.52901 0.00036 0.00000 -0.02236 -0.02317 -1.55218 D21 -0.18360 -0.00037 0.00000 0.00758 0.00748 -0.17612 D22 -2.34281 -0.00011 0.00000 0.02084 0.02181 -2.32100 D23 1.86458 -0.00070 0.00000 -0.01389 -0.01449 1.85009 D24 1.50960 0.00018 0.00000 -0.00856 -0.00863 1.50097 D25 -0.14568 -0.00038 0.00000 0.01524 0.01538 -0.13030 D26 2.96697 -0.00063 0.00000 0.00415 0.00579 2.97276 D27 3.10019 -0.00017 0.00000 0.00148 0.00084 3.10104 D28 -0.07034 -0.00042 0.00000 -0.00961 -0.00875 -0.07909 D29 -0.84970 -0.00047 0.00000 -0.03991 -0.03920 -0.88890 D30 -2.96210 -0.00005 0.00000 -0.02977 -0.02975 -2.99185 D31 1.26271 -0.00013 0.00000 -0.03480 -0.03499 1.22772 D32 -3.00669 0.00016 0.00000 -0.01778 -0.01652 -3.02321 D33 1.16409 0.00059 0.00000 -0.00764 -0.00707 1.15702 D34 -0.89428 0.00050 0.00000 -0.01267 -0.01231 -0.90659 D35 1.12929 -0.00039 0.00000 -0.03386 -0.03260 1.09669 D36 -0.98311 0.00004 0.00000 -0.02373 -0.02316 -1.00627 D37 -3.04148 -0.00005 0.00000 -0.02875 -0.02840 -3.06988 D38 0.85732 -0.00074 0.00000 -0.07866 -0.07889 0.77843 D39 -1.25508 -0.00032 0.00000 -0.06853 -0.06945 -1.32453 D40 2.96973 -0.00040 0.00000 -0.07355 -0.07468 2.89505 D41 -2.74525 0.00066 0.00000 0.07460 0.07733 -2.66792 D42 -0.74216 0.00126 0.00000 0.04153 0.04126 -0.70090 D43 1.45482 0.00193 0.00000 0.02724 0.02771 1.48253 D44 -0.67632 -0.00016 0.00000 0.04747 0.04926 -0.62707 D45 1.32677 0.00044 0.00000 0.01439 0.01319 1.33996 D46 -2.75944 0.00111 0.00000 0.00011 -0.00036 -2.75980 D47 1.48969 0.00034 0.00000 0.06615 0.06696 1.55665 D48 -2.79041 0.00094 0.00000 0.03307 0.03090 -2.75951 D49 -0.59343 0.00161 0.00000 0.01879 0.01735 -0.57608 D50 2.40959 0.00114 0.00000 0.03312 0.03258 2.44218 D51 0.51502 0.00118 0.00000 0.06881 0.06911 0.58413 D52 3.03058 -0.00135 0.00000 -0.01513 -0.01420 3.01638 D53 -0.08305 -0.00110 0.00000 -0.00423 -0.00468 -0.08773 D54 -0.63745 0.00094 0.00000 0.00203 0.00260 -0.63485 D55 2.53211 0.00119 0.00000 0.01294 0.01212 2.54423 D56 0.90351 -0.00017 0.00000 0.00296 0.00623 0.90973 D57 -2.21012 0.00008 0.00000 0.01387 0.01574 -2.19438 D58 1.20218 0.00074 0.00000 -0.02035 -0.01698 1.18520 D59 -1.91144 0.00098 0.00000 -0.00945 -0.00747 -1.91891 D60 2.75465 -0.00090 0.00000 -0.04485 -0.04310 2.71156 D61 -1.50945 -0.00091 0.00000 -0.04675 -0.04501 -1.55446 D62 0.59526 -0.00061 0.00000 -0.04032 -0.03983 0.55543 D63 -0.87644 0.00077 0.00000 -0.01463 -0.01628 -0.89272 D64 1.14264 0.00077 0.00000 -0.01653 -0.01819 1.12445 D65 -3.03583 0.00107 0.00000 -0.01010 -0.01302 -3.04885 D66 1.01322 0.00048 0.00000 -0.04527 -0.04523 0.96799 D67 3.03230 0.00047 0.00000 -0.04716 -0.04714 2.98516 D68 -1.14617 0.00077 0.00000 -0.04073 -0.04197 -1.18814 D69 0.72655 -0.00005 0.00000 -0.01454 -0.01694 0.70962 D70 2.74563 -0.00006 0.00000 -0.01644 -0.01884 2.72679 D71 -1.43284 0.00024 0.00000 -0.01001 -0.01367 -1.44651 D72 1.74451 0.00141 0.00000 -0.28482 -0.28150 1.46301 D73 -0.56834 0.00029 0.00000 -0.00697 -0.01070 -0.57904 D74 2.14099 -0.00093 0.00000 -0.03490 -0.02931 2.11169 D75 -0.51589 0.00234 0.00000 -0.30277 -0.29398 -0.80987 D76 -2.82874 0.00121 0.00000 -0.02492 -0.02318 -2.85192 D77 -0.11941 0.00000 0.00000 -0.05285 -0.04179 -0.16119 D78 -2.48458 0.00074 0.00000 -0.27604 -0.27239 -2.75697 D79 1.48576 -0.00039 0.00000 0.00182 -0.00158 1.48417 D80 -2.08810 -0.00161 0.00000 -0.02611 -0.02019 -2.10829 D81 -1.08773 -0.00093 0.00000 -0.02475 -0.01999 -1.10772 D82 1.04143 -0.00160 0.00000 -0.02633 -0.02002 1.02141 D83 0.17324 0.00007 0.00000 0.05576 0.05420 0.22745 D84 2.28310 -0.00020 0.00000 0.05302 0.05262 2.33572 D85 -1.92970 -0.00024 0.00000 0.05700 0.05683 -1.87287 D86 -1.96930 -0.00015 0.00000 0.05804 0.05651 -1.91279 D87 0.14056 -0.00042 0.00000 0.05530 0.05492 0.19548 D88 2.21095 -0.00046 0.00000 0.05928 0.05913 2.27008 D89 2.22186 0.00000 0.00000 0.05981 0.05836 2.28022 D90 -1.95146 -0.00027 0.00000 0.05707 0.05677 -1.89469 D91 0.11892 -0.00031 0.00000 0.06105 0.06098 0.17991 D92 2.22446 -0.00041 0.00000 0.01515 0.01168 2.23614 D93 1.74354 -0.00078 0.00000 0.01218 0.00850 1.75204 D94 0.71109 -0.00059 0.00000 0.06529 0.06421 0.77530 D95 -2.82849 0.00032 0.00000 -0.06322 -0.05971 -2.88820 D96 3.00073 -0.00190 0.00000 0.12267 0.11954 3.12027 D97 -0.53885 -0.00099 0.00000 -0.00583 -0.00438 -0.54323 D98 -2.67199 0.00071 0.00000 -0.07242 -0.07251 -2.74450 D99 -2.81697 0.00062 0.00000 -0.05588 -0.05774 -2.87471 D100 2.68017 -0.00125 0.00000 0.07116 0.06497 2.74514 D101 2.42434 -0.00161 0.00000 0.06130 0.05500 2.47935 D102 -0.83053 0.00063 0.00000 -0.02581 -0.02448 -0.85502 D103 -1.24415 0.00110 0.00000 -0.01586 -0.01206 -1.25620 D104 -0.93003 0.00050 0.00000 -0.02552 -0.02502 -0.95505 D105 -1.34364 0.00098 0.00000 -0.01558 -0.01260 -1.35624 D106 2.90343 0.00180 0.00000 -0.16606 -0.18054 2.72289 D107 -3.03377 -0.00304 0.00000 0.09236 0.10128 -2.93249 Item Value Threshold Converged? Maximum Force 0.005043 0.000450 NO RMS Force 0.001071 0.000300 NO Maximum Displacement 0.379291 0.001800 NO RMS Displacement 0.052298 0.001200 NO Predicted change in Energy= 1.573582D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.272765 1.266612 -1.164029 2 8 0 0.599487 5.553928 -0.057820 3 6 0 0.816380 4.435543 -0.399505 4 6 0 0.423014 2.162726 -0.793349 5 8 0 -0.146559 3.508521 -0.698841 6 6 0 4.425964 3.696120 -1.314423 7 6 0 3.497680 4.270261 -0.263979 8 6 0 4.115102 1.628957 -0.256771 9 6 0 4.647059 2.385855 -1.336263 10 1 0 4.827453 4.337676 -2.074883 11 1 0 5.166367 1.896894 -2.135176 12 1 0 4.141210 0.551116 -0.238799 13 1 0 3.488747 5.354893 -0.319931 14 6 0 4.106882 2.236531 1.133739 15 1 0 3.325249 1.770768 1.714946 16 1 0 5.065286 1.956084 1.569392 17 6 0 3.937024 3.784152 1.128672 18 1 0 3.196457 4.063803 1.863764 19 1 0 4.870938 4.267059 1.388796 20 6 0 2.127862 3.730135 -0.706297 21 1 0 2.168751 3.826224 -1.814307 22 6 0 1.731478 2.341682 -0.246103 23 1 0 2.580801 1.616098 -0.315207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.512826 0.000000 3 C 3.436985 1.189359 0.000000 4 C 1.193538 3.474536 2.339990 0.000000 5 O 2.293139 2.269621 1.369754 1.464415 0.000000 6 C 5.291804 4.435361 3.796435 4.318151 4.617586 7 C 4.903902 3.176448 2.689805 3.765038 3.748310 8 C 4.495308 5.273000 4.333459 3.768865 4.678669 9 C 5.048469 5.296597 4.444416 4.264633 4.964419 10 H 6.022733 4.839784 4.348008 5.076596 5.227025 11 H 5.560984 6.208519 5.327258 4.936656 5.734770 12 H 4.566307 6.132266 5.115574 4.090207 5.229039 13 H 5.619210 2.907944 2.827203 4.451155 4.094888 14 C 5.040020 4.972601 4.244278 4.158125 4.802924 15 H 4.635556 4.988464 4.226861 3.855923 4.571608 16 H 6.036700 5.961179 5.298818 5.213055 5.892221 17 C 5.414500 3.959674 3.535258 4.321048 4.482346 18 H 5.387700 3.557698 3.305351 4.285596 4.248652 19 H 6.478988 4.689779 4.434619 5.382751 5.487156 20 C 3.470082 2.466308 1.520429 2.317511 2.285204 21 H 3.596592 2.921096 2.049840 2.618622 2.589568 22 C 2.452622 3.411067 2.290239 1.429539 2.256881 23 H 2.997579 4.415695 3.327095 2.276723 3.341697 6 7 8 9 10 6 C 0.000000 7 C 1.514854 0.000000 8 C 2.342740 2.712518 0.000000 9 C 1.328968 2.453947 1.421681 0.000000 10 H 1.072887 2.247713 3.339182 2.094686 0.000000 11 H 2.111646 3.452358 2.169183 1.070993 2.464938 12 H 3.336032 3.774495 1.078307 2.196948 4.263822 13 H 2.149167 1.086111 3.778745 3.345117 2.430374 14 C 2.868051 2.541811 1.517475 2.532785 3.902472 15 H 3.754415 3.192701 2.128766 3.381626 4.817514 16 H 3.428243 3.342761 2.084402 2.966893 4.359964 17 C 2.493095 1.539091 2.568274 2.921522 3.370759 18 H 3.427500 2.158854 3.356941 3.893576 4.271779 19 H 2.798458 2.148840 3.199806 3.318885 3.464671 20 C 2.377446 1.537460 2.926798 2.924090 3.087058 21 H 2.315561 2.089675 3.322978 2.906062 2.719959 22 C 3.199385 2.615188 2.487922 3.113039 4.112601 23 H 2.954582 2.808536 1.535467 2.429918 3.943462 11 12 13 14 15 11 H 0.000000 12 H 2.541321 0.000000 13 H 4.250563 4.848564 0.000000 14 C 3.453067 2.173859 3.495630 0.000000 15 H 4.269551 2.443454 4.124731 1.079670 0.000000 16 H 3.706420 2.469293 4.196060 1.089486 1.755920 17 C 3.965568 3.516276 2.183261 1.556923 2.184423 18 H 4.956568 4.201464 2.553600 2.168118 2.301465 19 H 4.257152 4.121869 2.452261 2.184463 2.954149 20 C 3.825570 3.791871 2.154328 3.087573 3.336955 21 H 3.579242 4.135112 2.512445 3.869684 4.244763 22 C 3.945237 3.002164 3.488967 2.749103 2.590707 23 H 3.174317 1.890741 3.847464 2.193925 2.167867 16 17 18 19 20 16 H 0.000000 17 C 2.192953 0.000000 18 H 2.832252 1.080280 0.000000 19 H 2.326154 1.083078 1.752368 0.000000 20 C 4.117581 2.577420 2.803292 3.493160 0.000000 21 H 4.830813 3.433611 3.826334 4.213789 1.112921 22 C 3.815623 2.972400 3.092476 4.029415 1.515487 23 H 3.136872 2.936765 3.334398 3.895632 2.197102 21 22 23 21 H 0.000000 22 C 2.203256 0.000000 23 H 2.702174 1.119195 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.486504 2.190715 0.054905 2 8 0 -1.908803 -2.281243 -0.127992 3 6 0 -1.628372 -1.137375 0.037835 4 6 0 -1.840896 1.191569 -0.042198 5 8 0 -2.524798 -0.101840 0.020104 6 6 0 1.882892 -0.505701 1.335884 7 6 0 1.050018 -1.199227 0.277523 8 6 0 1.924507 1.339506 -0.106998 9 6 0 2.229314 0.764806 1.157118 10 1 0 2.113128 -1.018597 2.249675 11 1 0 2.683914 1.357240 1.924834 12 1 0 2.060681 2.389294 -0.312297 13 1 0 0.925038 -2.249700 0.523539 14 6 0 2.040779 0.480620 -1.352602 15 1 0 1.394215 0.883602 -2.117617 16 1 0 3.071925 0.601502 -1.682916 17 6 0 1.717499 -1.020901 -1.097784 18 1 0 1.057214 -1.379957 -1.873740 19 1 0 2.624596 -1.612069 -1.125252 20 6 0 -0.305422 -0.485194 0.406844 21 1 0 -0.422371 -0.371340 1.507731 22 6 0 -0.495768 0.815651 -0.346993 23 1 0 0.405187 1.476434 -0.281856 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2894597 0.7030594 0.5579218 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 800.5368906255 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 4.16D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\final project\Dielsalder_react_prod_ENDO_Qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999798 0.016537 0.011350 -0.000986 Ang= 2.30 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.506454445 A.U. after 16 cycles NFock= 16 Conv=0.93D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000189956 -0.002260935 -0.000838436 2 8 -0.000809418 0.004701771 0.002842137 3 6 0.005626347 -0.002119200 -0.002400318 4 6 -0.003545649 -0.002126181 0.006700451 5 8 0.000546213 -0.002664894 -0.000609326 6 6 0.001074344 0.014090337 -0.001828718 7 6 -0.009485598 0.007863330 0.002657271 8 6 0.007162970 -0.008002285 0.017192134 9 6 0.002296525 -0.009931651 -0.003004290 10 1 -0.000549692 0.000155858 -0.000236630 11 1 -0.001126517 -0.000424464 -0.000448038 12 1 0.002253416 0.001124742 -0.008324329 13 1 0.000298262 -0.002881761 0.002252995 14 6 -0.001621429 0.002769318 -0.001930988 15 1 -0.000260405 0.000158683 -0.000111017 16 1 -0.000295637 0.000012703 -0.000515333 17 6 -0.001410622 -0.003889737 -0.001600327 18 1 -0.000321175 0.000257911 -0.000815810 19 1 0.000026842 -0.000684397 0.000055369 20 6 0.004340624 0.003412009 -0.003167043 21 1 -0.001949064 -0.007454819 0.003101297 22 6 0.009271424 0.019327835 -0.009779701 23 1 -0.011331804 -0.011434172 0.000808650 ------------------------------------------------------------------- Cartesian Forces: Max 0.019327835 RMS 0.005497303 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012207606 RMS 0.001613786 Search for a saddle point. Step number 40 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 39 40 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00379 0.00001 0.00212 0.00750 0.00933 Eigenvalues --- 0.01114 0.01360 0.01492 0.01759 0.01917 Eigenvalues --- 0.02176 0.02367 0.02528 0.02737 0.02892 Eigenvalues --- 0.03076 0.03442 0.03610 0.03954 0.04035 Eigenvalues --- 0.04154 0.04290 0.04428 0.05042 0.05988 Eigenvalues --- 0.06245 0.07558 0.07952 0.07967 0.08652 Eigenvalues --- 0.10009 0.11898 0.12040 0.12363 0.12790 Eigenvalues --- 0.13378 0.14481 0.15399 0.16509 0.17791 Eigenvalues --- 0.21007 0.22051 0.23176 0.23603 0.24397 Eigenvalues --- 0.24954 0.25154 0.27021 0.27999 0.29161 Eigenvalues --- 0.29640 0.30018 0.30696 0.30761 0.31608 Eigenvalues --- 0.33188 0.34521 0.35593 0.35644 0.42800 Eigenvalues --- 0.55138 0.85460 0.867931000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D107 R18 R21 R20 D51 1 0.55029 -0.32253 -0.22078 -0.17443 -0.15800 D101 D100 A59 D48 D45 1 0.14319 0.13575 0.13038 -0.12907 -0.12680 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00072 -0.00416 -0.00872 -0.00379 2 R2 -0.00085 -0.00781 -0.00189 0.00001 3 R3 -0.00662 0.03168 0.00262 0.00212 4 R4 0.00638 0.00157 0.00158 0.00750 5 R5 0.00208 -0.00593 -0.00038 0.00933 6 R6 0.01051 0.00552 -0.00092 0.01114 7 R7 0.00109 0.02420 0.00313 0.01360 8 R8 -0.01166 -0.01470 -0.00095 0.01492 9 R9 -0.00062 -0.00082 0.00200 0.01759 10 R10 -0.03011 -0.00718 0.00057 0.01917 11 R11 0.00804 -0.00600 -0.00026 0.02176 12 R12 -0.10811 0.02300 0.00088 0.02367 13 R13 -0.22026 -0.06245 0.00027 0.02528 14 R14 -0.01454 0.00524 -0.00047 0.02737 15 R15 0.00950 0.02613 0.00329 0.02892 16 R16 -0.03383 0.03221 0.00332 0.03076 17 R17 -0.15839 -0.12449 -0.00009 0.03442 18 R18 -0.16252 -0.32253 -0.00150 0.03610 19 R19 -0.00068 0.00025 -0.00031 0.03954 20 R20 -0.22156 -0.17443 -0.00203 0.04035 21 R21 -0.11171 -0.22078 0.00086 0.04154 22 R22 -0.00120 0.00259 -0.00321 0.04290 23 R23 -0.00090 -0.00424 0.00085 0.04428 24 R24 -0.02963 0.00224 0.00051 0.05042 25 R25 -0.00118 0.00126 -0.00364 0.05988 26 R26 -0.00110 0.00009 -0.00023 0.06245 27 R27 0.02001 -0.00069 -0.00202 0.07558 28 R28 0.02373 -0.01590 0.00222 0.07952 29 R29 0.01364 0.08736 0.00039 0.07967 30 A1 0.00075 -0.01576 -0.00178 0.08652 31 A2 -0.00441 0.02084 -0.00006 0.10009 32 A3 0.00474 -0.00871 0.00034 0.11898 33 A4 -0.00686 0.01828 -0.00386 0.12040 34 A5 -0.00913 0.02029 -0.00201 0.12363 35 A6 0.01776 -0.04154 0.00123 0.12790 36 A7 -0.00573 0.00853 0.00668 0.13378 37 A8 -0.00652 0.01413 0.00254 0.14481 38 A9 0.00434 -0.01273 -0.00304 0.15399 39 A10 0.00212 0.00248 -0.00341 0.16509 40 A11 -0.02183 -0.01028 -0.00265 0.17791 41 A12 -0.00323 0.00089 -0.00181 0.21007 42 A13 0.12379 0.01399 0.00021 0.22051 43 A14 0.07928 0.03645 -0.00204 0.23176 44 A15 0.00733 0.00482 -0.00335 0.23603 45 A16 0.06408 -0.03225 0.00145 0.24397 46 A17 -0.16139 0.02264 -0.00257 0.24954 47 A18 -0.10798 0.07259 0.00095 0.25154 48 A19 -0.00529 0.02283 0.00026 0.27021 49 A20 0.04678 -0.00888 0.00389 0.27999 50 A21 0.12428 0.02544 -0.00365 0.29161 51 A22 0.15710 0.03110 -0.00077 0.29640 52 A23 -0.04250 -0.06425 -0.00052 0.30018 53 A24 -0.03521 0.02458 -0.00051 0.30696 54 A25 -0.10419 0.04452 -0.00230 0.30761 55 A26 -0.12519 0.01693 0.00098 0.31608 56 A27 -0.01951 -0.03463 0.00016 0.33188 57 A28 0.00912 0.01737 0.00103 0.34521 58 A29 0.01028 0.01884 -0.00021 0.35593 59 A30 0.02223 -0.01414 -0.00012 0.35644 60 A31 -0.00451 0.01934 0.00586 0.42800 61 A32 -0.02957 0.00011 0.01016 0.55138 62 A33 -0.00464 0.00134 0.00249 0.85460 63 A34 0.00190 -0.00806 0.00519 0.86793 64 A35 0.01532 0.00256 0.000001000.00000 65 A36 0.00973 -0.02172 0.000001000.00000 66 A37 -0.01542 0.00735 0.000001000.00000 67 A38 0.00994 0.00487 0.000001000.00000 68 A39 -0.00296 0.00626 0.000001000.00000 69 A40 -0.00326 0.00478 0.000001000.00000 70 A41 0.00169 -0.00107 0.000001000.00000 71 A42 0.09571 0.08091 0.000001000.00000 72 A43 -0.05067 -0.03103 0.000001000.00000 73 A44 0.00666 -0.03180 0.000001000.00000 74 A45 -0.09402 -0.05412 0.000001000.00000 75 A46 0.05309 -0.02902 0.000001000.00000 76 A47 -0.04401 -0.06283 0.000001000.00000 77 A48 -0.03911 0.06598 0.000001000.00000 78 A49 0.04128 0.03718 0.000001000.00000 79 A50 0.03504 0.08039 0.000001000.00000 80 A51 -0.08800 -0.08580 0.000001000.00000 81 A52 -0.01924 0.02075 0.000001000.00000 82 A53 -0.04411 0.01837 0.000001000.00000 83 A54 -0.02309 0.04187 0.000001000.00000 84 A55 -0.00075 -0.09881 0.000001000.00000 85 A56 -0.06335 0.03912 0.000001000.00000 86 A57 -0.07609 0.00159 0.000001000.00000 87 A58 -0.01817 0.12021 0.000001000.00000 88 A59 0.04102 0.13038 0.000001000.00000 89 D1 0.01414 -0.05008 0.000001000.00000 90 D2 -0.00035 -0.00195 0.000001000.00000 91 D3 -0.17066 0.04226 0.000001000.00000 92 D4 -0.05620 0.09673 0.000001000.00000 93 D5 -0.01709 0.03075 0.000001000.00000 94 D6 -0.15464 -0.01204 0.000001000.00000 95 D7 -0.04018 0.04243 0.000001000.00000 96 D8 -0.00108 -0.02355 0.000001000.00000 97 D9 0.01594 0.00873 0.000001000.00000 98 D10 0.00186 0.03223 0.000001000.00000 99 D11 0.15135 -0.07279 0.000001000.00000 100 D12 -0.01329 -0.02964 0.000001000.00000 101 D13 0.06280 -0.03123 0.000001000.00000 102 D14 0.17073 -0.10538 0.000001000.00000 103 D15 0.00610 -0.06223 0.000001000.00000 104 D16 0.08219 -0.06382 0.000001000.00000 105 D17 -0.01634 0.02139 0.000001000.00000 106 D18 -0.00896 0.02153 0.000001000.00000 107 D19 0.11232 -0.01272 0.000001000.00000 108 D20 0.08249 -0.06690 0.000001000.00000 109 D21 -0.01698 0.07089 0.000001000.00000 110 D22 -0.00960 0.07103 0.000001000.00000 111 D23 0.11168 0.03678 0.000001000.00000 112 D24 0.08184 -0.01740 0.000001000.00000 113 D25 0.00288 0.02872 0.000001000.00000 114 D26 -0.00044 0.07627 0.000001000.00000 115 D27 0.00342 -0.02072 0.000001000.00000 116 D28 0.00011 0.02682 0.000001000.00000 117 D29 -0.02084 -0.00516 0.000001000.00000 118 D30 -0.01344 -0.00384 0.000001000.00000 119 D31 -0.01242 -0.00969 0.000001000.00000 120 D32 0.00406 0.00400 0.000001000.00000 121 D33 0.01146 0.00533 0.000001000.00000 122 D34 0.01249 -0.00052 0.000001000.00000 123 D35 0.03667 0.02585 0.000001000.00000 124 D36 0.04407 0.02717 0.000001000.00000 125 D37 0.04510 0.02132 0.000001000.00000 126 D38 0.05699 0.09211 0.000001000.00000 127 D39 0.06439 0.09343 0.000001000.00000 128 D40 0.06542 0.08758 0.000001000.00000 129 D41 0.08188 -0.06671 0.000001000.00000 130 D42 -0.00992 -0.10850 0.000001000.00000 131 D43 -0.08663 -0.06818 0.000001000.00000 132 D44 0.14608 -0.08501 0.000001000.00000 133 D45 0.05428 -0.12680 0.000001000.00000 134 D46 -0.02244 -0.08648 0.000001000.00000 135 D47 0.08724 -0.08728 0.000001000.00000 136 D48 -0.00456 -0.12907 0.000001000.00000 137 D49 -0.08127 -0.08875 0.000001000.00000 138 D50 0.02684 -0.09918 0.000001000.00000 139 D51 -0.05110 -0.15800 0.000001000.00000 140 D52 0.00380 0.06667 0.000001000.00000 141 D53 0.00702 0.02041 0.000001000.00000 142 D54 -0.00985 -0.06639 0.000001000.00000 143 D55 -0.00662 -0.11265 0.000001000.00000 144 D56 -0.05324 -0.00254 0.000001000.00000 145 D57 -0.05002 -0.04880 0.000001000.00000 146 D58 -0.03805 -0.02902 0.000001000.00000 147 D59 -0.03482 -0.07527 0.000001000.00000 148 D60 -0.01244 0.05088 0.000001000.00000 149 D61 -0.00984 0.05574 0.000001000.00000 150 D62 -0.01084 0.07175 0.000001000.00000 151 D63 -0.01745 -0.04728 0.000001000.00000 152 D64 -0.01484 -0.04242 0.000001000.00000 153 D65 -0.01584 -0.02641 0.000001000.00000 154 D66 -0.09684 -0.00255 0.000001000.00000 155 D67 -0.09423 0.00231 0.000001000.00000 156 D68 -0.09523 0.01832 0.000001000.00000 157 D69 -0.13314 0.00619 0.000001000.00000 158 D70 -0.13054 0.01105 0.000001000.00000 159 D71 -0.13154 0.02706 0.000001000.00000 160 D72 -0.12599 0.00166 0.000001000.00000 161 D73 0.02306 -0.04421 0.000001000.00000 162 D74 0.10923 0.06084 0.000001000.00000 163 D75 -0.17561 -0.05460 0.000001000.00000 164 D76 -0.02656 -0.10047 0.000001000.00000 165 D77 0.05961 0.00458 0.000001000.00000 166 D78 -0.09978 -0.00028 0.000001000.00000 167 D79 0.04926 -0.04615 0.000001000.00000 168 D80 0.13543 0.05890 0.000001000.00000 169 D81 0.06731 0.06086 0.000001000.00000 170 D82 0.10389 0.06732 0.000001000.00000 171 D83 0.03162 -0.02505 0.000001000.00000 172 D84 0.01674 -0.02559 0.000001000.00000 173 D85 0.01502 -0.02015 0.000001000.00000 174 D86 0.02249 -0.00059 0.000001000.00000 175 D87 0.00761 -0.00114 0.000001000.00000 176 D88 0.00588 0.00431 0.000001000.00000 177 D89 0.01712 0.00131 0.000001000.00000 178 D90 0.00224 0.00077 0.000001000.00000 179 D91 0.00052 0.00621 0.000001000.00000 180 D92 0.04352 0.05293 0.000001000.00000 181 D93 0.05511 0.06585 0.000001000.00000 182 D94 -0.01034 0.06440 0.000001000.00000 183 D95 -0.12947 -0.00130 0.000001000.00000 184 D96 0.16126 0.12402 0.000001000.00000 185 D97 0.04212 0.05832 0.000001000.00000 186 D98 -0.17086 -0.01006 0.000001000.00000 187 D99 -0.17701 0.01388 0.000001000.00000 188 D100 0.06776 0.13575 0.000001000.00000 189 D101 0.07099 0.14319 0.000001000.00000 190 D102 -0.01647 -0.00075 0.000001000.00000 191 D103 -0.03649 -0.00759 0.000001000.00000 192 D104 -0.01109 0.01865 0.000001000.00000 193 D105 -0.03111 0.01181 0.000001000.00000 194 D106 -0.18422 -0.09969 0.000001000.00000 195 D107 -0.19489 0.55029 0.000001000.00000 RFO step: Lambda0=7.033991714D-03 Lambda=-5.25771262D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.642 Iteration 1 RMS(Cart)= 0.03103883 RMS(Int)= 0.00412149 Iteration 2 RMS(Cart)= 0.00172013 RMS(Int)= 0.00180879 Iteration 3 RMS(Cart)= 0.00003077 RMS(Int)= 0.00180821 Iteration 4 RMS(Cart)= 0.00000039 RMS(Int)= 0.00180821 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25546 0.00207 0.00000 0.00106 0.00106 2.25652 R2 2.24756 0.00539 0.00000 0.00093 0.00093 2.24849 R3 2.58846 0.00185 0.00000 0.01970 0.01951 2.60797 R4 2.87320 -0.00321 0.00000 -0.00418 -0.00402 2.86918 R5 2.76734 -0.00150 0.00000 0.00574 0.00580 2.77314 R6 2.70144 0.00039 0.00000 -0.01252 -0.01208 2.68936 R7 2.86266 0.00218 0.00000 0.02113 0.02031 2.88297 R8 2.51139 0.01221 0.00000 0.01189 0.01114 2.52253 R9 2.02746 0.00006 0.00000 -0.00047 -0.00047 2.02699 R10 2.05245 -0.00310 0.00000 -0.01003 -0.01016 2.04229 R11 2.90846 -0.00092 0.00000 -0.00501 -0.00485 2.90361 R12 2.90538 -0.00397 0.00000 -0.00358 -0.00572 2.89966 R13 3.94891 -0.00127 0.00000 -0.01569 -0.01591 3.93300 R14 2.68659 0.00316 0.00000 0.01263 0.01274 2.69933 R15 2.03771 0.00148 0.00000 0.01321 0.00595 2.04365 R16 2.86761 -0.00104 0.00000 0.01166 0.01124 2.87886 R17 4.70149 0.00082 0.00000 -0.10104 -0.10043 4.60106 R18 2.90161 0.00131 0.00000 -0.16450 -0.15927 2.74234 R19 2.02388 -0.00002 0.00000 -0.00003 -0.00003 2.02386 R20 3.57298 0.00185 0.00000 -0.09848 -0.09750 3.47548 R21 4.74783 0.00007 0.00000 -0.09741 -0.09723 4.65060 R22 2.04028 0.00006 0.00000 0.00064 0.00064 2.04092 R23 2.05883 -0.00047 0.00000 -0.00240 -0.00240 2.05643 R24 2.94216 0.00018 0.00000 -0.00054 -0.00054 2.94162 R25 2.04143 -0.00027 0.00000 0.00015 0.00015 2.04158 R26 2.04672 -0.00027 0.00000 -0.00041 -0.00041 2.04631 R27 2.10312 -0.00308 0.00000 -0.01608 -0.01434 2.08878 R28 2.86385 0.00006 0.00000 -0.03256 -0.03370 2.83015 R29 2.11497 0.00133 0.00000 0.03091 0.03266 2.14763 A1 2.17849 0.00041 0.00000 -0.00724 -0.00746 2.17102 A2 2.28040 0.00019 0.00000 0.00534 0.00496 2.28537 A3 1.82172 -0.00058 0.00000 0.00045 0.00095 1.82267 A4 2.07521 0.00160 0.00000 0.01250 0.01231 2.08752 A5 2.41353 -0.00087 0.00000 0.01642 0.01632 2.42985 A6 1.78877 -0.00078 0.00000 -0.03067 -0.03045 1.75832 A7 1.94189 0.00073 0.00000 0.00340 0.00293 1.94482 A8 2.07947 -0.00148 0.00000 0.00747 0.00720 2.08667 A9 2.08769 0.00040 0.00000 -0.00569 -0.00566 2.08202 A10 2.11256 0.00104 0.00000 0.00012 0.00011 2.11267 A11 1.92603 -0.00083 0.00000 -0.00263 -0.00253 1.92350 A12 1.91009 0.00029 0.00000 -0.00358 -0.00375 1.90634 A13 1.78577 0.00042 0.00000 0.01245 0.01222 1.79799 A14 1.36404 0.00076 0.00000 0.03934 0.03957 1.40361 A15 1.94376 0.00080 0.00000 0.00807 0.00819 1.95195 A16 1.90571 0.00100 0.00000 -0.01001 -0.00984 1.89587 A17 1.98635 -0.00175 0.00000 -0.00426 -0.00425 1.98210 A18 2.47468 -0.00304 0.00000 0.01689 0.01503 2.48970 A19 2.13621 -0.00109 0.00000 0.01108 0.00664 2.14285 A20 2.07675 0.00009 0.00000 -0.01221 -0.01266 2.06409 A21 1.78158 -0.00025 0.00000 0.00592 0.00468 1.78626 A22 1.92778 -0.00024 0.00000 0.01186 0.01244 1.94022 A23 1.96608 0.00212 0.00000 -0.01769 -0.01424 1.95184 A24 1.88544 0.00074 0.00000 0.01723 0.01999 1.90542 A25 1.44666 -0.00269 0.00000 0.01049 0.01112 1.45778 A26 1.60362 -0.00174 0.00000 0.00686 0.00801 1.61163 A27 2.03776 -0.00109 0.00000 -0.01386 -0.01336 2.02440 A28 2.14486 0.00086 0.00000 0.00785 0.00741 2.15227 A29 2.09992 0.00022 0.00000 0.00702 0.00657 2.10649 A30 1.90125 -0.00051 0.00000 -0.00963 -0.00949 1.89176 A31 1.83235 -0.00076 0.00000 0.00837 0.00859 1.84094 A32 1.97752 0.00176 0.00000 0.00703 0.00638 1.98390 A33 1.88657 0.00042 0.00000 0.00239 0.00232 1.88889 A34 1.93006 -0.00109 0.00000 -0.00841 -0.00786 1.92220 A35 1.93173 0.00016 0.00000 0.00083 0.00054 1.93227 A36 1.92628 0.00162 0.00000 -0.00013 0.00005 1.92633 A37 1.91587 -0.00116 0.00000 -0.00264 -0.00264 1.91324 A38 1.89931 0.00002 0.00000 0.00300 0.00289 1.90220 A39 1.90699 -0.00019 0.00000 0.00367 0.00349 1.91048 A40 1.92660 -0.00079 0.00000 -0.00480 -0.00472 1.92188 A41 1.88838 0.00046 0.00000 0.00088 0.00092 1.88930 A42 2.15014 -0.00217 0.00000 0.02473 0.02296 2.17310 A43 1.76453 -0.00068 0.00000 -0.00701 -0.00571 1.75882 A44 1.70942 0.00066 0.00000 -0.02095 -0.02092 1.68850 A45 1.79605 0.00283 0.00000 -0.00095 -0.00069 1.79536 A46 2.05730 0.00048 0.00000 -0.02666 -0.02588 2.03142 A47 3.47395 -0.00002 0.00000 -0.02796 -0.02663 3.44732 A48 2.01498 -0.00174 0.00000 0.03419 0.03418 2.04916 A49 0.79971 -0.00174 0.00000 0.00304 0.00230 0.80201 A50 1.02356 -0.00226 0.00000 0.02939 0.02866 1.05222 A51 2.56703 -0.00036 0.00000 -0.02459 -0.02987 2.53716 A52 1.81095 0.00022 0.00000 0.04189 0.04322 1.85417 A53 2.20161 -0.00198 0.00000 -0.01296 -0.01932 2.18229 A54 1.58136 0.00144 0.00000 0.04864 0.04898 1.63035 A55 0.42011 0.00110 0.00000 -0.03208 -0.02784 0.39227 A56 4.01256 -0.00176 0.00000 0.02893 0.02391 4.03647 A57 2.29047 0.00174 0.00000 0.07831 0.08258 2.37305 A58 2.41964 -0.00191 0.00000 0.03223 0.02564 2.44528 A59 2.99286 -0.00154 0.00000 0.04249 0.03477 3.02763 D1 -2.92115 0.00050 0.00000 -0.00609 -0.00493 -2.92608 D2 0.29047 0.00025 0.00000 0.01331 0.01328 0.30375 D3 0.29600 0.00017 0.00000 0.05855 0.05924 0.35524 D4 -1.68671 -0.00187 0.00000 0.05301 0.05318 -1.63353 D5 2.58150 -0.00013 0.00000 0.01882 0.01900 2.60050 D6 -2.92139 0.00045 0.00000 0.03682 0.03861 -2.88278 D7 1.37909 -0.00159 0.00000 0.03128 0.03255 1.41165 D8 -0.63588 0.00015 0.00000 -0.00291 -0.00163 -0.63752 D9 -3.02747 -0.00089 0.00000 -0.02986 -0.03038 -3.05785 D10 0.20803 -0.00040 0.00000 -0.01629 -0.01744 0.19059 D11 0.66534 -0.00186 0.00000 -0.13758 -0.13460 0.53073 D12 2.64574 0.00116 0.00000 0.01480 0.01524 2.66099 D13 0.35527 -0.00057 0.00000 -0.06351 -0.06733 0.28794 D14 -2.59994 -0.00228 0.00000 -0.15693 -0.15336 -2.75330 D15 -0.61953 0.00075 0.00000 -0.00454 -0.00352 -0.62305 D16 -2.91001 -0.00099 0.00000 -0.08285 -0.08609 -2.99610 D17 3.05392 -0.00050 0.00000 0.00950 0.00928 3.06320 D18 0.90904 -0.00115 0.00000 0.00351 0.00319 0.91222 D19 -1.20306 0.00051 0.00000 0.00336 0.00324 -1.19982 D20 -1.55218 0.00183 0.00000 -0.02599 -0.02530 -1.57748 D21 -0.17612 -0.00101 0.00000 0.03368 0.03358 -0.14254 D22 -2.32100 -0.00166 0.00000 0.02769 0.02748 -2.29351 D23 1.85009 0.00000 0.00000 0.02754 0.02754 1.87763 D24 1.50097 0.00132 0.00000 -0.00181 -0.00100 1.49997 D25 -0.13030 -0.00048 0.00000 0.00809 0.00853 -0.12176 D26 2.97276 -0.00093 0.00000 0.03846 0.03891 3.01167 D27 3.10104 0.00007 0.00000 -0.01615 -0.01591 3.08513 D28 -0.07909 -0.00038 0.00000 0.01422 0.01447 -0.06462 D29 -0.88890 -0.00017 0.00000 0.01211 0.01182 -0.87708 D30 -2.99185 -0.00023 0.00000 0.00934 0.00915 -2.98270 D31 1.22772 -0.00013 0.00000 0.00803 0.00786 1.23558 D32 -3.02321 0.00015 0.00000 0.01252 0.01215 -3.01106 D33 1.15702 0.00009 0.00000 0.00975 0.00949 1.16651 D34 -0.90659 0.00019 0.00000 0.00844 0.00820 -0.89839 D35 1.09669 -0.00048 0.00000 0.02276 0.02207 1.11876 D36 -1.00627 -0.00054 0.00000 0.01999 0.01941 -0.98686 D37 -3.06988 -0.00044 0.00000 0.01868 0.01812 -3.05176 D38 0.77843 0.00003 0.00000 0.08180 0.08250 0.86093 D39 -1.32453 -0.00002 0.00000 0.07903 0.07984 -1.24469 D40 2.89505 0.00008 0.00000 0.07772 0.07855 2.97359 D41 -2.66792 0.00115 0.00000 -0.08091 -0.08180 -2.74972 D42 -0.70090 0.00140 0.00000 -0.07790 -0.07770 -0.77859 D43 1.48253 0.00182 0.00000 -0.04392 -0.04374 1.43879 D44 -0.62707 0.00083 0.00000 -0.08189 -0.08278 -0.70985 D45 1.33996 0.00109 0.00000 -0.07889 -0.07868 1.26128 D46 -2.75980 0.00150 0.00000 -0.04490 -0.04473 -2.80453 D47 1.55665 0.00138 0.00000 -0.08225 -0.08277 1.47388 D48 -2.75951 0.00164 0.00000 -0.07924 -0.07867 -2.83818 D49 -0.57608 0.00205 0.00000 -0.04526 -0.04471 -0.62080 D50 2.44218 0.00161 0.00000 -0.06844 -0.06749 2.37469 D51 0.58413 0.00065 0.00000 -0.11494 -0.11579 0.46834 D52 3.01638 -0.00119 0.00000 0.02253 0.02250 3.03888 D53 -0.08773 -0.00077 0.00000 -0.00705 -0.00705 -0.09478 D54 -0.63485 0.00197 0.00000 -0.02559 -0.02580 -0.66065 D55 2.54423 0.00239 0.00000 -0.05517 -0.05536 2.48887 D56 0.90973 -0.00128 0.00000 -0.01260 -0.01299 0.89674 D57 -2.19438 -0.00086 0.00000 -0.04219 -0.04255 -2.23693 D58 1.18520 -0.00033 0.00000 -0.01547 -0.01424 1.17096 D59 -1.91891 0.00009 0.00000 -0.04506 -0.04380 -1.96270 D60 2.71156 -0.00112 0.00000 0.02839 0.02863 2.74019 D61 -1.55446 -0.00125 0.00000 0.03097 0.03125 -1.52321 D62 0.55543 -0.00056 0.00000 0.04153 0.04141 0.59684 D63 -0.89272 0.00091 0.00000 -0.00737 -0.00881 -0.90154 D64 1.12445 0.00077 0.00000 -0.00479 -0.00620 1.11825 D65 -3.04885 0.00147 0.00000 0.00578 0.00396 -3.04489 D66 0.96799 0.00063 0.00000 0.01558 0.01709 0.98508 D67 2.98516 0.00049 0.00000 0.01816 0.01970 3.00486 D68 -1.18814 0.00118 0.00000 0.02872 0.02986 -1.15827 D69 0.70962 0.00022 0.00000 0.01367 0.01278 0.72240 D70 2.72679 0.00009 0.00000 0.01624 0.01539 2.74218 D71 -1.44651 0.00078 0.00000 0.02681 0.02555 -1.42096 D72 1.46301 0.00246 0.00000 0.13709 0.13388 1.59689 D73 -0.57904 -0.00019 0.00000 -0.01188 -0.01262 -0.59166 D74 2.11169 -0.00135 0.00000 0.02343 0.02613 2.13782 D75 -0.80987 0.00350 0.00000 0.11075 0.11139 -0.69848 D76 -2.85192 0.00085 0.00000 -0.03822 -0.03511 -2.88702 D77 -0.16119 -0.00031 0.00000 -0.00292 0.00364 -0.15755 D78 -2.75697 0.00209 0.00000 0.12629 0.12285 -2.63411 D79 1.48417 -0.00057 0.00000 -0.02268 -0.02364 1.46053 D80 -2.10829 -0.00173 0.00000 0.01263 0.01511 -2.09318 D81 -1.10772 -0.00156 0.00000 0.02186 0.02420 -1.08352 D82 1.02141 -0.00233 0.00000 0.01480 0.01744 1.03885 D83 0.22745 0.00018 0.00000 -0.02659 -0.02651 0.20094 D84 2.33572 -0.00035 0.00000 -0.02760 -0.02751 2.30821 D85 -1.87287 -0.00038 0.00000 -0.02715 -0.02709 -1.89996 D86 -1.91279 0.00039 0.00000 -0.01276 -0.01281 -1.92560 D87 0.19548 -0.00014 0.00000 -0.01377 -0.01381 0.18167 D88 2.27008 -0.00017 0.00000 -0.01332 -0.01340 2.25668 D89 2.28022 0.00047 0.00000 -0.01083 -0.01097 2.26925 D90 -1.89469 -0.00006 0.00000 -0.01183 -0.01197 -1.90667 D91 0.17991 -0.00009 0.00000 -0.01139 -0.01156 0.16835 D92 2.23614 -0.00150 0.00000 0.02397 0.02269 2.25883 D93 1.75204 -0.00137 0.00000 0.03308 0.03288 1.78492 D94 0.77530 0.00014 0.00000 0.01499 0.01363 0.78893 D95 -2.88820 0.00056 0.00000 0.03090 0.03203 -2.85618 D96 3.12027 -0.00184 0.00000 0.01071 0.00863 3.12890 D97 -0.54323 -0.00142 0.00000 0.02662 0.02702 -0.51621 D98 -2.74450 0.00113 0.00000 0.03891 0.03782 -2.70668 D99 -2.87471 0.00092 0.00000 0.04788 0.04628 -2.82843 D100 2.74514 -0.00118 0.00000 0.04839 0.04571 2.79085 D101 2.47935 -0.00076 0.00000 0.05891 0.05700 2.53635 D102 -0.85502 -0.00008 0.00000 0.01300 0.01434 -0.84068 D103 -1.25620 -0.00050 0.00000 0.00332 0.00536 -1.25085 D104 -0.95505 0.00007 0.00000 0.02656 0.02771 -0.92734 D105 -1.35624 -0.00035 0.00000 0.01687 0.01873 -1.33751 D106 2.72289 0.00263 0.00000 0.05403 0.05322 2.77611 D107 -2.93249 -0.00346 0.00000 0.29352 0.29849 -2.63400 Item Value Threshold Converged? Maximum Force 0.012208 0.000450 NO RMS Force 0.001614 0.000300 NO Maximum Displacement 0.198189 0.001800 NO RMS Displacement 0.032371 0.001200 NO Predicted change in Energy= 1.354286D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.228388 1.221496 -1.138474 2 8 0 0.564076 5.529972 0.009691 3 6 0 0.809197 4.424509 -0.355844 4 6 0 0.452392 2.140051 -0.793988 5 8 0 -0.144572 3.473618 -0.657091 6 6 0 4.444509 3.677931 -1.323985 7 6 0 3.505944 4.277692 -0.281468 8 6 0 4.072757 1.619113 -0.267370 9 6 0 4.648291 2.358884 -1.345281 10 1 0 4.883109 4.317496 -2.065024 11 1 0 5.199724 1.861237 -2.116814 12 1 0 4.089950 0.538670 -0.223865 13 1 0 3.512662 5.356255 -0.349603 14 6 0 4.084658 2.242355 1.122686 15 1 0 3.296614 1.789357 1.705955 16 1 0 5.039168 1.957201 1.560644 17 6 0 3.923171 3.790572 1.114791 18 1 0 3.173988 4.078036 1.838162 19 1 0 4.857901 4.263903 1.388340 20 6 0 2.127805 3.767346 -0.722799 21 1 0 2.143138 3.931100 -1.815827 22 6 0 1.760629 2.381839 -0.288617 23 1 0 2.623146 1.643003 -0.330589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.528714 0.000000 3 C 3.456644 1.189852 0.000000 4 C 1.194100 3.485676 2.353301 0.000000 5 O 2.304519 2.274945 1.380080 1.467483 0.000000 6 C 5.282466 4.501833 3.835384 4.310796 4.641784 7 C 4.901023 3.210539 2.701764 3.762494 3.756846 8 C 4.406446 5.261409 4.304521 3.695368 4.623520 9 C 5.011827 5.345330 4.470395 4.237614 4.968679 10 H 6.047405 4.942528 4.419220 5.097847 5.288854 11 H 5.552551 6.282585 5.380345 4.936068 5.769928 12 H 4.466632 6.115507 5.087289 4.015132 5.170375 13 H 5.631519 2.975470 2.859530 4.461692 4.124831 14 C 4.975677 4.943853 4.204343 4.108219 4.750790 15 H 4.564962 4.933181 4.169207 3.802933 4.501386 16 H 5.964365 5.932672 5.258630 5.159093 5.838581 17 C 5.377062 3.940847 3.501639 4.291149 4.448209 18 H 5.347554 3.501866 3.244371 4.253361 4.195765 19 H 6.442931 4.684072 4.411346 5.355540 5.461966 20 C 3.493677 2.467517 1.518304 2.336699 2.292224 21 H 3.664000 2.895228 2.038235 2.666577 2.604914 22 C 2.454555 3.381045 2.254383 1.423146 2.226554 23 H 2.993592 4.411812 3.320817 2.274636 3.334369 6 7 8 9 10 6 C 0.000000 7 C 1.525602 0.000000 8 C 2.343793 2.718367 0.000000 9 C 1.334865 2.473556 1.428424 0.000000 10 H 1.072638 2.253717 3.342080 2.099840 0.000000 11 H 2.121157 3.475147 2.179249 1.070978 2.477122 12 H 3.345285 3.784794 1.081455 2.209638 4.277673 13 H 2.152796 1.080734 3.779775 3.356376 2.428953 14 C 2.859470 2.539519 1.523426 2.534191 3.886544 15 H 3.750321 3.191469 2.127296 3.385474 4.809234 16 H 3.411102 3.335990 2.095206 2.959483 4.329066 17 C 2.496419 1.536523 2.578367 2.937258 3.363086 18 H 3.431250 2.154736 3.359665 3.906835 4.267704 19 H 2.805523 2.148542 3.217567 3.338520 3.453871 20 C 2.395107 1.534436 2.933455 2.953658 3.113829 21 H 2.366920 2.081256 3.386213 2.994840 2.778280 22 C 3.155163 2.576904 2.434777 3.075006 4.080719 23 H 2.906051 2.779088 1.451186 2.375562 3.907506 11 12 13 14 15 11 H 0.000000 12 H 2.562038 0.000000 13 H 4.264313 4.853679 0.000000 14 C 3.447170 2.171582 3.491589 0.000000 15 H 4.270897 2.432654 4.122470 1.080011 0.000000 16 H 3.682212 2.469356 4.187223 1.088214 1.756640 17 C 3.974317 3.520608 2.182735 1.556637 2.178741 18 H 4.965847 4.197386 2.556337 2.170473 2.295771 19 H 4.263303 4.131139 2.454251 2.180627 2.943106 20 C 3.874689 3.810944 2.140499 3.092036 3.343261 21 H 3.703734 4.222914 2.460991 3.905922 4.280248 22 C 3.929467 2.971061 3.452607 2.722562 2.586232 23 H 3.142766 1.839145 3.818356 2.146450 2.149998 16 17 18 19 20 16 H 0.000000 17 C 2.192141 0.000000 18 H 2.837931 1.080360 0.000000 19 H 2.320219 1.082862 1.752840 0.000000 20 C 4.119074 2.569166 2.783801 3.486674 0.000000 21 H 4.866603 3.431733 3.799458 4.212764 1.105334 22 C 3.787994 2.937800 3.065592 3.993425 1.497652 23 H 3.084258 2.896764 3.307007 3.849411 2.216309 21 22 23 21 H 0.000000 22 C 2.208823 0.000000 23 H 2.769789 1.136475 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.429238 2.229204 0.040911 2 8 0 -1.944689 -2.270207 -0.131605 3 6 0 -1.634222 -1.134772 0.042020 4 6 0 -1.808563 1.211140 -0.023775 5 8 0 -2.516318 -0.073588 0.021629 6 6 0 1.919382 -0.479699 1.327687 7 6 0 1.053730 -1.208732 0.304644 8 6 0 1.882435 1.340229 -0.148748 9 6 0 2.250718 0.796570 1.119793 10 1 0 2.201833 -0.984490 2.230992 11 1 0 2.755304 1.399308 1.847181 12 1 0 2.013026 2.384331 -0.398435 13 1 0 0.944072 -2.247732 0.581122 14 6 0 1.994175 0.445745 -1.376851 15 1 0 1.329267 0.827044 -2.137727 16 1 0 3.017136 0.562596 -1.729136 17 6 0 1.678197 -1.051328 -1.090406 18 1 0 0.993703 -1.424265 -1.838444 19 1 0 2.586207 -1.639383 -1.138370 20 6 0 -0.308293 -0.516899 0.448702 21 1 0 -0.437428 -0.453411 1.544629 22 6 0 -0.481143 0.773458 -0.291611 23 1 0 0.440360 1.438458 -0.278020 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2811749 0.7107083 0.5606770 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 801.2926731287 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 4.20D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\final project\Dielsalder_react_prod_ENDO_Qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999966 0.005666 -0.004781 0.003590 Ang= 0.94 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.504350451 A.U. after 16 cycles NFock= 16 Conv=0.60D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001476643 0.000387894 -0.000845750 2 8 -0.000420839 0.001406914 0.002945934 3 6 -0.000248008 0.000927822 -0.003091700 4 6 -0.004277151 0.001588892 0.008059559 5 8 0.001333219 0.000490464 -0.000829690 6 6 0.002153559 0.005627487 -0.000509799 7 6 -0.006854779 0.004025551 -0.000866703 8 6 0.001178736 -0.010389455 0.019981240 9 6 0.001123596 0.005093761 -0.001737167 10 1 -0.000908676 0.000011131 -0.000805497 11 1 -0.001752765 -0.000107862 -0.000711679 12 1 0.003383927 0.002649522 -0.009205428 13 1 0.001931266 0.001004437 0.002544233 14 6 -0.000976862 0.001297737 0.000861285 15 1 0.000873633 -0.000068640 0.000128459 16 1 0.000116496 0.000147878 -0.000652565 17 6 -0.000314954 -0.003921696 -0.001492776 18 1 -0.000115749 -0.000086198 -0.000342849 19 1 -0.000143903 -0.000142973 -0.000127645 20 6 0.006735723 0.003869799 -0.003197843 21 1 -0.001716334 -0.010390511 -0.001405658 22 6 0.007273769 0.004428690 -0.007324862 23 1 -0.009850548 -0.007850644 -0.001373098 ------------------------------------------------------------------- Cartesian Forces: Max 0.019981240 RMS 0.004446721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006284951 RMS 0.001218553 Search for a saddle point. Step number 41 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 40 41 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.00406 -0.00058 0.00255 0.00672 0.00942 Eigenvalues --- 0.01089 0.01333 0.01466 0.01752 0.01934 Eigenvalues --- 0.02226 0.02416 0.02601 0.02832 0.02961 Eigenvalues --- 0.03166 0.03448 0.03708 0.03964 0.04072 Eigenvalues --- 0.04152 0.04390 0.04695 0.05057 0.06016 Eigenvalues --- 0.06318 0.07595 0.07959 0.07982 0.08676 Eigenvalues --- 0.10193 0.11857 0.12036 0.12383 0.12821 Eigenvalues --- 0.13442 0.14495 0.15708 0.16663 0.17779 Eigenvalues --- 0.21157 0.22148 0.23188 0.23732 0.24432 Eigenvalues --- 0.24945 0.25224 0.26985 0.28038 0.29207 Eigenvalues --- 0.29641 0.30019 0.30699 0.30766 0.31619 Eigenvalues --- 0.33206 0.34511 0.35594 0.35645 0.42866 Eigenvalues --- 0.55188 0.85466 0.867981000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D107 R18 D51 R20 R21 1 0.58554 -0.29458 -0.14684 -0.14550 -0.14282 A59 R17 D39 D40 D38 1 0.13748 -0.12954 0.12812 0.12529 0.12304 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00090 -0.00840 -0.00421 -0.00406 2 R2 -0.00107 -0.00638 -0.00541 -0.00058 3 R3 -0.00428 0.00775 0.00172 0.00255 4 R4 0.00672 0.01123 0.00264 0.00672 5 R5 0.00483 -0.00278 0.00025 0.00942 6 R6 0.00852 -0.00090 -0.00098 0.01089 7 R7 0.00180 -0.01409 0.00301 0.01333 8 R8 -0.00906 -0.03278 -0.00112 0.01466 9 R9 -0.00080 -0.00032 0.00189 0.01752 10 R10 -0.02884 -0.00211 0.00044 0.01934 11 R11 0.00817 0.01414 -0.00202 0.02226 12 R12 -0.11244 0.00416 -0.00004 0.02416 13 R13 -0.21517 -0.02952 0.00187 0.02601 14 R14 -0.01325 0.04351 0.00155 0.02832 15 R15 0.00021 -0.00411 0.00656 0.02961 16 R16 -0.03200 0.01708 -0.00130 0.03166 17 R17 -0.15467 -0.12954 -0.00223 0.03448 18 R18 -0.15624 -0.29458 0.00141 0.03708 19 R19 -0.00086 -0.00024 -0.00082 0.03964 20 R20 -0.21838 -0.14550 -0.00243 0.04072 21 R21 -0.10393 -0.14282 -0.00131 0.04152 22 R22 -0.00152 -0.00045 0.00009 0.04390 23 R23 -0.00120 -0.00409 0.00310 0.04695 24 R24 -0.02631 0.00737 -0.00080 0.05057 25 R25 -0.00150 0.00001 -0.00129 0.06016 26 R26 -0.00141 -0.00033 -0.00112 0.06318 27 R27 0.01978 -0.00721 -0.00284 0.07595 28 R28 0.01522 0.00544 0.00200 0.07959 29 R29 0.01632 0.06771 0.00139 0.07982 30 A1 0.00244 -0.01243 -0.00229 0.08676 31 A2 -0.00362 0.00901 0.00232 0.10193 32 A3 0.00255 0.00152 -0.00161 0.11857 33 A4 -0.00448 0.00703 -0.00190 0.12036 34 A5 -0.00756 0.01461 -0.00116 0.12383 35 A6 0.01425 -0.02107 -0.00099 0.12821 36 A7 -0.00576 0.00829 0.00200 0.13442 37 A8 -0.00629 -0.00947 0.00151 0.14495 38 A9 0.00438 0.00129 -0.00571 0.15708 39 A10 0.00182 0.00965 -0.00238 0.16663 40 A11 -0.02178 -0.02314 0.00258 0.17779 41 A12 -0.00117 0.01115 0.00047 0.21157 42 A13 0.12267 0.01346 -0.00256 0.22148 43 A14 0.08003 0.03787 0.00183 0.23188 44 A15 0.00998 0.01280 -0.00097 0.23732 45 A16 0.06489 -0.01662 -0.00080 0.24432 46 A17 -0.16585 0.00105 0.00041 0.24945 47 A18 -0.11478 0.02955 0.00343 0.25224 48 A19 -0.01083 -0.05865 -0.00031 0.26985 49 A20 0.04605 -0.03453 -0.00040 0.28038 50 A21 0.12240 -0.00031 0.00098 0.29207 51 A22 0.15842 0.00681 0.00023 0.29641 52 A23 -0.03566 0.03729 0.00003 0.30019 53 A24 -0.03213 0.04249 -0.00037 0.30699 54 A25 -0.10733 0.08029 -0.00211 0.30766 55 A26 -0.12820 0.05469 0.00210 0.31619 56 A27 -0.01814 0.00152 0.00160 0.33206 57 A28 0.00823 0.00567 -0.00150 0.34511 58 A29 0.00989 -0.00695 0.00016 0.35594 59 A30 0.02053 0.00309 0.00025 0.35645 60 A31 -0.00388 0.01321 -0.00106 0.42866 61 A32 -0.02808 -0.01455 0.00195 0.55188 62 A33 -0.00446 0.00094 0.00233 0.85466 63 A34 0.00231 -0.00566 0.00101 0.86798 64 A35 0.01428 0.00426 0.000001000.00000 65 A36 0.01012 0.00042 0.000001000.00000 66 A37 -0.01464 0.00079 0.000001000.00000 67 A38 0.00906 -0.00230 0.000001000.00000 68 A39 -0.00312 -0.00472 0.000001000.00000 69 A40 -0.00347 0.00280 0.000001000.00000 70 A41 0.00181 0.00307 0.000001000.00000 71 A42 0.09722 0.02832 0.000001000.00000 72 A43 -0.04858 -0.01184 0.000001000.00000 73 A44 0.00679 -0.02249 0.000001000.00000 74 A45 -0.08841 -0.01869 0.000001000.00000 75 A46 0.05451 -0.00668 0.000001000.00000 76 A47 -0.04179 -0.03433 0.000001000.00000 77 A48 -0.04395 0.03143 0.000001000.00000 78 A49 0.03735 0.01365 0.000001000.00000 79 A50 0.03072 0.05097 0.000001000.00000 80 A51 -0.07572 -0.00562 0.000001000.00000 81 A52 -0.01686 0.01731 0.000001000.00000 82 A53 -0.04247 0.07817 0.000001000.00000 83 A54 -0.02324 0.02679 0.000001000.00000 84 A55 0.00280 -0.08642 0.000001000.00000 85 A56 -0.05933 0.09548 0.000001000.00000 86 A57 -0.08087 0.05418 0.000001000.00000 87 A58 -0.02519 0.10836 0.000001000.00000 88 A59 0.03946 0.13748 0.000001000.00000 89 D1 0.01328 -0.02584 0.000001000.00000 90 D2 -0.00114 -0.00628 0.000001000.00000 91 D3 -0.17025 0.03503 0.000001000.00000 92 D4 -0.06303 0.05502 0.000001000.00000 93 D5 -0.01908 0.02360 0.000001000.00000 94 D6 -0.15402 0.01206 0.000001000.00000 95 D7 -0.04679 0.03206 0.000001000.00000 96 D8 -0.00284 0.00063 0.000001000.00000 97 D9 0.01843 0.02134 0.000001000.00000 98 D10 0.00319 0.01642 0.000001000.00000 99 D11 0.15810 -0.11542 0.000001000.00000 100 D12 -0.01860 -0.03190 0.000001000.00000 101 D13 0.06227 -0.08607 0.000001000.00000 102 D14 0.17937 -0.11070 0.000001000.00000 103 D15 0.00267 -0.02717 0.000001000.00000 104 D16 0.08354 -0.08135 0.000001000.00000 105 D17 -0.01405 0.02201 0.000001000.00000 106 D18 -0.01142 0.01376 0.000001000.00000 107 D19 0.11497 -0.00016 0.000001000.00000 108 D20 0.08376 -0.03337 0.000001000.00000 109 D21 -0.01539 0.04826 0.000001000.00000 110 D22 -0.01276 0.04000 0.000001000.00000 111 D23 0.11363 0.02609 0.000001000.00000 112 D24 0.08242 -0.00712 0.000001000.00000 113 D25 0.00288 0.01457 0.000001000.00000 114 D26 -0.00052 0.04884 0.000001000.00000 115 D27 0.00416 -0.01182 0.000001000.00000 116 D28 0.00075 0.02246 0.000001000.00000 117 D29 -0.01745 0.02447 0.000001000.00000 118 D30 -0.01060 0.02955 0.000001000.00000 119 D31 -0.00961 0.02672 0.000001000.00000 120 D32 0.00430 0.03751 0.000001000.00000 121 D33 0.01116 0.04259 0.000001000.00000 122 D34 0.01215 0.03976 0.000001000.00000 123 D35 0.03716 0.04881 0.000001000.00000 124 D36 0.04401 0.05389 0.000001000.00000 125 D37 0.04500 0.05106 0.000001000.00000 126 D38 0.05465 0.12304 0.000001000.00000 127 D39 0.06151 0.12812 0.000001000.00000 128 D40 0.06250 0.12529 0.000001000.00000 129 D41 0.07893 -0.06446 0.000001000.00000 130 D42 -0.00772 -0.08068 0.000001000.00000 131 D43 -0.08486 -0.04977 0.000001000.00000 132 D44 0.14274 -0.09131 0.000001000.00000 133 D45 0.05609 -0.10753 0.000001000.00000 134 D46 -0.02105 -0.07663 0.000001000.00000 135 D47 0.08655 -0.08664 0.000001000.00000 136 D48 -0.00010 -0.10286 0.000001000.00000 137 D49 -0.07724 -0.07196 0.000001000.00000 138 D50 0.03280 -0.06965 0.000001000.00000 139 D51 -0.03965 -0.14684 0.000001000.00000 140 D52 0.00314 0.03004 0.000001000.00000 141 D53 0.00645 -0.00334 0.000001000.00000 142 D54 -0.00780 -0.07348 0.000001000.00000 143 D55 -0.00449 -0.10685 0.000001000.00000 144 D56 -0.05656 0.01177 0.000001000.00000 145 D57 -0.05324 -0.02160 0.000001000.00000 146 D58 -0.03962 -0.01893 0.000001000.00000 147 D59 -0.03631 -0.05230 0.000001000.00000 148 D60 -0.01330 0.09099 0.000001000.00000 149 D61 -0.01079 0.10015 0.000001000.00000 150 D62 -0.01234 0.10585 0.000001000.00000 151 D63 -0.01888 -0.02846 0.000001000.00000 152 D64 -0.01637 -0.01929 0.000001000.00000 153 D65 -0.01793 -0.01359 0.000001000.00000 154 D66 -0.09516 0.04861 0.000001000.00000 155 D67 -0.09264 0.05777 0.000001000.00000 156 D68 -0.09420 0.06347 0.000001000.00000 157 D69 -0.13447 0.05978 0.000001000.00000 158 D70 -0.13196 0.06894 0.000001000.00000 159 D71 -0.13352 0.07464 0.000001000.00000 160 D72 -0.13241 0.04433 0.000001000.00000 161 D73 0.02828 -0.03413 0.000001000.00000 162 D74 0.11382 0.06571 0.000001000.00000 163 D75 -0.18050 0.09041 0.000001000.00000 164 D76 -0.01981 0.01196 0.000001000.00000 165 D77 0.06573 0.11179 0.000001000.00000 166 D78 -0.10708 0.02405 0.000001000.00000 167 D79 0.05361 -0.05441 0.000001000.00000 168 D80 0.13914 0.04543 0.000001000.00000 169 D81 0.07157 0.07386 0.000001000.00000 170 D82 0.10652 0.06372 0.000001000.00000 171 D83 0.03030 -0.09094 0.000001000.00000 172 D84 0.01654 -0.09272 0.000001000.00000 173 D85 0.01475 -0.09015 0.000001000.00000 174 D86 0.02166 -0.08051 0.000001000.00000 175 D87 0.00791 -0.08229 0.000001000.00000 176 D88 0.00611 -0.07972 0.000001000.00000 177 D89 0.01662 -0.08075 0.000001000.00000 178 D90 0.00287 -0.08253 0.000001000.00000 179 D91 0.00107 -0.07996 0.000001000.00000 180 D92 0.04794 0.01808 0.000001000.00000 181 D93 0.05474 0.03254 0.000001000.00000 182 D94 -0.00577 0.02158 0.000001000.00000 183 D95 -0.12635 0.04503 0.000001000.00000 184 D96 0.16020 0.03568 0.000001000.00000 185 D97 0.03961 0.05913 0.000001000.00000 186 D98 -0.16576 0.03917 0.000001000.00000 187 D99 -0.17519 -0.02048 0.000001000.00000 188 D100 0.07097 0.04851 0.000001000.00000 189 D101 0.07290 0.06195 0.000001000.00000 190 D102 -0.01725 0.01131 0.000001000.00000 191 D103 -0.03956 -0.05036 0.000001000.00000 192 D104 -0.01221 0.03056 0.000001000.00000 193 D105 -0.03452 -0.03112 0.000001000.00000 194 D106 -0.18742 -0.03771 0.000001000.00000 195 D107 -0.18125 0.58554 0.000001000.00000 RFO step: Lambda0=2.640787994D-03 Lambda=-8.13717226D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.672 Iteration 1 RMS(Cart)= 0.04472526 RMS(Int)= 0.00389612 Iteration 2 RMS(Cart)= 0.00291917 RMS(Int)= 0.00201726 Iteration 3 RMS(Cart)= 0.00003769 RMS(Int)= 0.00201541 Iteration 4 RMS(Cart)= 0.00000018 RMS(Int)= 0.00201541 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25652 -0.00090 0.00000 -0.00228 -0.00228 2.25425 R2 2.24849 0.00230 0.00000 0.00193 0.00193 2.25042 R3 2.60797 -0.00111 0.00000 -0.01896 -0.02187 2.58611 R4 2.86918 0.00101 0.00000 0.01032 0.00935 2.87853 R5 2.77314 -0.00042 0.00000 0.01447 0.01220 2.78534 R6 2.68936 -0.00040 0.00000 -0.03025 -0.02926 2.66010 R7 2.88297 -0.00160 0.00000 -0.03366 -0.03384 2.84913 R8 2.52253 0.00102 0.00000 -0.01924 -0.02097 2.50156 R9 2.02699 0.00019 0.00000 0.00046 0.00046 2.02746 R10 2.04229 -0.00052 0.00000 0.00628 0.00652 2.04881 R11 2.90361 0.00121 0.00000 0.01725 0.01563 2.91924 R12 2.89966 -0.00291 0.00000 -0.00541 -0.00568 2.89399 R13 3.93300 -0.00038 0.00000 0.03098 0.03072 3.96372 R14 2.69933 0.00628 0.00000 0.04092 0.03921 2.73854 R15 2.04365 0.00036 0.00000 -0.01791 -0.01524 2.02842 R16 2.87886 -0.00019 0.00000 -0.00755 -0.00670 2.87216 R17 4.60106 -0.00011 0.00000 -0.06569 -0.06223 4.53883 R18 2.74234 0.00059 0.00000 -0.06910 -0.06791 2.67443 R19 2.02386 -0.00034 0.00000 -0.00057 -0.00057 2.02329 R20 3.47548 0.00136 0.00000 -0.03855 -0.04150 3.43398 R21 4.65060 0.00206 0.00000 0.04141 0.04058 4.69118 R22 2.04092 -0.00054 0.00000 -0.00397 -0.00397 2.03695 R23 2.05643 -0.00020 0.00000 -0.00030 -0.00030 2.05612 R24 2.94162 0.00101 0.00000 0.00614 0.00518 2.94680 R25 2.04158 -0.00017 0.00000 -0.00137 -0.00137 2.04021 R26 2.04631 -0.00022 0.00000 -0.00055 -0.00055 2.04576 R27 2.08878 -0.00145 0.00000 -0.00494 -0.00503 2.08375 R28 2.83015 0.00207 0.00000 0.00257 0.01011 2.84027 R29 2.14763 -0.00033 0.00000 -0.00707 -0.00778 2.13985 A1 2.17102 -0.00003 0.00000 0.00188 0.00211 2.17314 A2 2.28537 0.00043 0.00000 -0.01520 -0.01474 2.27063 A3 1.82267 -0.00035 0.00000 0.01568 0.01441 1.83709 A4 2.08752 0.00042 0.00000 -0.00802 -0.00977 2.07775 A5 2.42985 -0.00122 0.00000 0.00716 0.00545 2.43530 A6 1.75832 0.00088 0.00000 0.00477 0.00741 1.76574 A7 1.94482 0.00058 0.00000 0.00194 0.00187 1.94669 A8 2.08667 -0.00144 0.00000 -0.01811 -0.01788 2.06879 A9 2.08202 0.00057 0.00000 0.01188 0.01167 2.09370 A10 2.11267 0.00082 0.00000 0.00496 0.00474 2.11741 A11 1.92350 -0.00137 0.00000 -0.01305 -0.01378 1.90972 A12 1.90634 0.00045 0.00000 0.01624 0.01682 1.92316 A13 1.79799 0.00073 0.00000 0.00426 0.00400 1.80199 A14 1.40361 0.00047 0.00000 0.01647 0.01618 1.41979 A15 1.95195 0.00072 0.00000 0.00671 0.00669 1.95864 A16 1.89587 0.00091 0.00000 0.01401 0.01357 1.90944 A17 1.98210 -0.00151 0.00000 -0.02878 -0.02777 1.95432 A18 2.48970 -0.00242 0.00000 -0.03117 -0.03070 2.45901 A19 2.14285 -0.00047 0.00000 -0.05522 -0.05379 2.08906 A20 2.06409 -0.00118 0.00000 -0.03479 -0.03477 2.02932 A21 1.78626 -0.00157 0.00000 -0.02742 -0.02455 1.76170 A22 1.94022 -0.00170 0.00000 -0.02889 -0.02717 1.91305 A23 1.95184 0.00241 0.00000 0.07748 0.07495 2.02679 A24 1.90542 0.00055 0.00000 0.02076 0.01507 1.92050 A25 1.45778 -0.00019 0.00000 0.04988 0.04961 1.50739 A26 1.61163 0.00044 0.00000 0.05761 0.05669 1.66832 A27 2.02440 0.00182 0.00000 0.03040 0.02888 2.05328 A28 2.15227 -0.00086 0.00000 -0.00726 -0.00650 2.14577 A29 2.10649 -0.00096 0.00000 -0.02312 -0.02236 2.08412 A30 1.89176 0.00013 0.00000 0.01820 0.01810 1.90986 A31 1.84094 0.00036 0.00000 -0.01129 -0.01054 1.83040 A32 1.98390 -0.00104 0.00000 -0.00756 -0.00868 1.97523 A33 1.88889 -0.00019 0.00000 0.00055 0.00042 1.88931 A34 1.92220 0.00039 0.00000 0.00000 0.00143 1.92362 A35 1.93227 0.00037 0.00000 0.00037 -0.00058 1.93170 A36 1.92633 0.00200 0.00000 0.02028 0.01693 1.94326 A37 1.91324 -0.00024 0.00000 -0.00966 -0.00822 1.90502 A38 1.90220 -0.00106 0.00000 -0.00305 -0.00255 1.89965 A39 1.91048 -0.00091 0.00000 -0.01119 -0.00940 1.90107 A40 1.92188 -0.00027 0.00000 -0.00032 -0.00006 1.92182 A41 1.88930 0.00045 0.00000 0.00358 0.00297 1.89227 A42 2.17310 -0.00188 0.00000 -0.04407 -0.04533 2.12777 A43 1.75882 -0.00012 0.00000 0.02807 0.02694 1.78577 A44 1.68850 0.00029 0.00000 -0.00131 -0.00102 1.68747 A45 1.79536 0.00208 0.00000 0.02601 0.02630 1.82166 A46 2.03142 0.00098 0.00000 0.00257 0.00314 2.03456 A47 3.44732 0.00017 0.00000 0.02676 0.02592 3.47324 A48 2.04916 -0.00201 0.00000 -0.00655 -0.00590 2.04326 A49 0.80201 -0.00143 0.00000 -0.01621 -0.01638 0.78562 A50 1.05222 -0.00172 0.00000 -0.00862 -0.00867 1.04355 A51 2.53716 0.00221 0.00000 0.07966 0.07319 2.61035 A52 1.85417 -0.00105 0.00000 0.03555 0.02749 1.88166 A53 2.18229 0.00148 0.00000 0.05766 0.05960 2.24190 A54 1.63035 -0.00009 0.00000 0.01510 0.01083 1.64118 A55 0.39227 0.00032 0.00000 -0.00860 -0.01064 0.38163 A56 4.03647 0.00043 0.00000 0.09321 0.08709 4.12356 A57 2.37305 -0.00008 0.00000 0.12069 0.11897 2.49202 A58 2.44528 -0.00045 0.00000 0.00825 0.01209 2.45737 A59 3.02763 -0.00021 0.00000 0.03559 0.03709 3.06472 D1 -2.92608 0.00059 0.00000 0.02548 0.02326 -2.90282 D2 0.30375 0.00002 0.00000 0.00109 0.00207 0.30582 D3 0.35524 -0.00070 0.00000 0.04086 0.03858 0.39381 D4 -1.63353 -0.00238 0.00000 0.00573 0.00617 -1.62735 D5 2.60050 -0.00037 0.00000 0.01228 0.01207 2.61257 D6 -2.88278 -0.00012 0.00000 0.06893 0.06276 -2.82001 D7 1.41165 -0.00179 0.00000 0.03380 0.03036 1.44200 D8 -0.63752 0.00022 0.00000 0.04035 0.03626 -0.60126 D9 -3.05785 0.00052 0.00000 -0.00908 -0.00928 -3.06713 D10 0.19059 0.00005 0.00000 -0.03749 -0.03467 0.15592 D11 0.53073 -0.00092 0.00000 -0.18066 -0.18547 0.34526 D12 2.66099 -0.00034 0.00000 0.01873 0.02013 2.68112 D13 0.28794 -0.00027 0.00000 -0.10197 -0.09884 0.18909 D14 -2.75330 -0.00005 0.00000 -0.14453 -0.15285 -2.90615 D15 -0.62305 0.00052 0.00000 0.05486 0.05275 -0.57030 D16 -2.99610 0.00060 0.00000 -0.06584 -0.06622 -3.06232 D17 3.06320 -0.00039 0.00000 0.00581 0.00600 3.06920 D18 0.91222 -0.00070 0.00000 -0.00486 -0.00445 0.90778 D19 -1.19982 0.00044 0.00000 0.01848 0.01765 -1.18217 D20 -1.57748 0.00166 0.00000 0.01989 0.01931 -1.55817 D21 -0.14254 -0.00119 0.00000 -0.01621 -0.01578 -0.15832 D22 -2.29351 -0.00150 0.00000 -0.02688 -0.02623 -2.31974 D23 1.87763 -0.00036 0.00000 -0.00354 -0.00413 1.87350 D24 1.49997 0.00085 0.00000 -0.00213 -0.00247 1.49750 D25 -0.12176 -0.00042 0.00000 -0.01970 -0.01973 -0.14149 D26 3.01167 -0.00130 0.00000 -0.01776 -0.01694 2.99473 D27 3.08513 0.00041 0.00000 0.00247 0.00211 3.08724 D28 -0.06462 -0.00047 0.00000 0.00441 0.00491 -0.05971 D29 -0.87708 -0.00061 0.00000 0.05858 0.05994 -0.81714 D30 -2.98270 -0.00060 0.00000 0.06580 0.06626 -2.91644 D31 1.23558 -0.00038 0.00000 0.06890 0.06891 1.30449 D32 -3.01106 0.00032 0.00000 0.05936 0.06112 -2.94993 D33 1.16651 0.00034 0.00000 0.06659 0.06744 1.23395 D34 -0.89839 0.00056 0.00000 0.06969 0.07009 -0.82830 D35 1.11876 -0.00030 0.00000 0.05748 0.05915 1.17791 D36 -0.98686 -0.00028 0.00000 0.06471 0.06547 -0.92139 D37 -3.05176 -0.00006 0.00000 0.06781 0.06812 -2.98364 D38 0.86093 -0.00055 0.00000 0.09195 0.09226 0.95319 D39 -1.24469 -0.00054 0.00000 0.09917 0.09858 -1.14611 D40 2.97359 -0.00031 0.00000 0.10228 0.10123 3.07483 D41 -2.74972 0.00130 0.00000 -0.05065 -0.04698 -2.79670 D42 -0.77859 0.00188 0.00000 -0.01520 -0.01496 -0.79356 D43 1.43879 0.00162 0.00000 -0.00863 -0.00650 1.43229 D44 -0.70985 0.00049 0.00000 -0.05739 -0.05483 -0.76469 D45 1.26128 0.00108 0.00000 -0.02194 -0.02282 1.23846 D46 -2.80453 0.00081 0.00000 -0.01537 -0.01435 -2.81888 D47 1.47388 0.00105 0.00000 -0.05852 -0.05579 1.41810 D48 -2.83818 0.00163 0.00000 -0.02307 -0.02377 -2.86194 D49 -0.62080 0.00137 0.00000 -0.01650 -0.01530 -0.63610 D50 2.37469 0.00208 0.00000 -0.01122 -0.01112 2.36357 D51 0.46834 0.00137 0.00000 -0.05158 -0.05051 0.41783 D52 3.03888 -0.00159 0.00000 -0.01613 -0.01454 3.02434 D53 -0.09478 -0.00074 0.00000 -0.01808 -0.01730 -0.11208 D54 -0.66065 0.00070 0.00000 -0.01801 -0.01744 -0.67809 D55 2.48887 0.00155 0.00000 -0.01996 -0.02020 2.46867 D56 0.89674 -0.00061 0.00000 0.01757 0.01939 0.91613 D57 -2.23693 0.00025 0.00000 0.01561 0.01663 -2.22030 D58 1.17096 -0.00051 0.00000 0.01653 0.01715 1.18812 D59 -1.96270 0.00035 0.00000 0.01458 0.01439 -1.94831 D60 2.74019 -0.00122 0.00000 0.08218 0.08284 2.82303 D61 -1.52321 -0.00119 0.00000 0.08565 0.08639 -1.43683 D62 0.59684 -0.00111 0.00000 0.07391 0.07360 0.67044 D63 -0.90154 0.00010 0.00000 0.04414 0.04239 -0.85915 D64 1.11825 0.00012 0.00000 0.04761 0.04594 1.16419 D65 -3.04489 0.00021 0.00000 0.03587 0.03316 -3.01173 D66 0.98508 0.00065 0.00000 0.08656 0.08547 1.07054 D67 3.00486 0.00067 0.00000 0.09003 0.08901 3.09388 D68 -1.15827 0.00076 0.00000 0.07829 0.07623 -1.08204 D69 0.72240 0.00087 0.00000 0.09119 0.09159 0.81399 D70 2.74218 0.00089 0.00000 0.09466 0.09514 2.83732 D71 -1.42096 0.00098 0.00000 0.08292 0.08235 -1.33860 D72 1.59689 0.00173 0.00000 0.19261 0.19700 1.79388 D73 -0.59166 0.00165 0.00000 0.00358 0.00333 -0.58833 D74 2.13782 -0.00094 0.00000 -0.01004 -0.01076 2.12706 D75 -0.69848 0.00301 0.00000 0.26540 0.26863 -0.42985 D76 -2.88702 0.00292 0.00000 0.07637 0.07496 -2.81206 D77 -0.15755 0.00034 0.00000 0.06275 0.06087 -0.09668 D78 -2.63411 0.00052 0.00000 0.16673 0.17060 -2.46352 D79 1.46053 0.00043 0.00000 -0.02230 -0.02307 1.43746 D80 -2.09318 -0.00216 0.00000 -0.03592 -0.03716 -2.13034 D81 -1.08352 -0.00053 0.00000 -0.00228 -0.00328 -1.08680 D82 1.03885 -0.00211 0.00000 -0.02152 -0.02318 1.01567 D83 0.20094 -0.00069 0.00000 -0.11061 -0.11147 0.08947 D84 2.30821 -0.00031 0.00000 -0.11695 -0.11711 2.19109 D85 -1.89996 -0.00048 0.00000 -0.11963 -0.11925 -2.01922 D86 -1.92560 -0.00042 0.00000 -0.12894 -0.12991 -2.05551 D87 0.18167 -0.00004 0.00000 -0.13527 -0.13555 0.04611 D88 2.25668 -0.00021 0.00000 -0.13795 -0.13769 2.11899 D89 2.26925 -0.00067 0.00000 -0.12986 -0.13099 2.13826 D90 -1.90667 -0.00029 0.00000 -0.13620 -0.13663 -2.04330 D91 0.16835 -0.00046 0.00000 -0.13887 -0.13877 0.02958 D92 2.25883 -0.00125 0.00000 -0.02511 -0.02627 2.23256 D93 1.78492 -0.00141 0.00000 -0.01862 -0.01978 1.76514 D94 0.78893 -0.00068 0.00000 -0.05889 -0.05628 0.73266 D95 -2.85618 0.00129 0.00000 0.07293 0.07216 -2.78401 D96 3.12890 -0.00224 0.00000 -0.11510 -0.11297 3.01593 D97 -0.51621 -0.00028 0.00000 0.01672 0.01547 -0.50073 D98 -2.70668 0.00210 0.00000 0.09245 0.09074 -2.61594 D99 -2.82843 0.00027 0.00000 0.02787 0.02651 -2.80192 D100 2.79085 -0.00263 0.00000 -0.08275 -0.08277 2.70808 D101 2.53635 -0.00245 0.00000 -0.07233 -0.07255 2.46381 D102 -0.84068 0.00077 0.00000 0.02357 0.02283 -0.81785 D103 -1.25085 -0.00084 0.00000 -0.02989 -0.02965 -1.28049 D104 -0.92734 0.00085 0.00000 0.03158 0.03068 -0.89665 D105 -1.33751 -0.00077 0.00000 -0.02188 -0.02179 -1.35930 D106 2.77611 0.00253 0.00000 0.15776 0.15231 2.92842 D107 -2.63400 -0.00266 0.00000 0.05166 0.05115 -2.58285 Item Value Threshold Converged? Maximum Force 0.006285 0.000450 NO RMS Force 0.001219 0.000300 NO Maximum Displacement 0.247438 0.001800 NO RMS Displacement 0.046681 0.001200 NO Predicted change in Energy=-4.345781D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.285046 1.239996 -1.031787 2 8 0 0.639837 5.535094 0.026538 3 6 0 0.844908 4.426651 -0.357493 4 6 0 0.438514 2.143783 -0.744335 5 8 0 -0.129569 3.495621 -0.594967 6 6 0 4.468467 3.688178 -1.314419 7 6 0 3.510726 4.275329 -0.308873 8 6 0 4.051057 1.607199 -0.252378 9 6 0 4.648783 2.376791 -1.325018 10 1 0 4.925379 4.319906 -2.051460 11 1 0 5.206539 1.871892 -2.086815 12 1 0 4.083375 0.534802 -0.285401 13 1 0 3.531214 5.356954 -0.380467 14 6 0 4.092861 2.235778 1.130799 15 1 0 3.365276 1.755741 1.764888 16 1 0 5.084521 2.003237 1.513414 17 6 0 3.857524 3.777177 1.111679 18 1 0 3.043049 4.015319 1.779160 19 1 0 4.744411 4.293459 1.456421 20 6 0 2.147732 3.760002 -0.780008 21 1 0 2.154195 3.926052 -1.870085 22 6 0 1.774687 2.365623 -0.361003 23 1 0 2.641426 1.637054 -0.374762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.519218 0.000000 3 C 3.447643 1.190873 0.000000 4 C 1.192895 3.483643 2.350807 0.000000 5 O 2.302788 2.266650 1.368508 1.473939 0.000000 6 C 5.354378 4.457317 3.819848 4.353237 4.657963 7 C 4.913628 3.153016 2.670552 3.764519 3.733837 8 C 4.420872 5.209853 4.270802 3.685161 4.600123 9 C 5.071584 5.279510 4.428036 4.256507 4.961593 10 H 6.137924 4.915346 4.419408 5.155196 5.324783 11 H 5.627600 6.224152 5.342394 4.960871 5.773746 12 H 4.487482 6.079324 5.063533 4.010543 5.158602 13 H 5.651319 2.925312 2.842927 4.474558 4.112408 14 C 4.983416 4.901862 4.190960 4.108387 4.732271 15 H 4.627336 4.973267 4.241524 3.874624 4.561802 16 H 5.991064 5.868562 5.229489 5.167453 5.818867 17 C 5.309673 3.823782 3.414109 4.219289 4.346127 18 H 5.165275 3.340183 3.092945 4.080965 3.996507 19 H 6.388291 4.520370 4.302807 5.291992 5.347935 20 C 3.511728 2.464795 1.523250 2.352629 2.300051 21 H 3.723915 2.911954 2.062224 2.717970 2.650806 22 C 2.441207 3.388749 2.261049 1.407663 2.226618 23 H 3.025488 4.400240 3.318076 2.290454 3.343826 6 7 8 9 10 6 C 0.000000 7 C 1.507693 0.000000 8 C 2.373317 2.722878 0.000000 9 C 1.323768 2.435605 1.449175 0.000000 10 H 1.072883 2.244959 3.370447 2.092825 0.000000 11 H 2.107187 3.437058 2.184116 1.070676 2.464360 12 H 3.339305 3.784181 1.073392 2.189387 4.260863 13 H 2.129677 1.084186 3.787784 3.320016 2.410681 14 C 2.868734 2.563456 1.519881 2.521899 3.894027 15 H 3.799142 3.266491 2.135819 3.403031 4.855243 16 H 3.348909 3.310584 2.083967 2.895878 4.254482 17 C 2.503423 1.544795 2.570391 2.919703 3.382355 18 H 3.421851 2.155506 3.307909 3.859932 4.278970 19 H 2.849573 2.153734 3.258332 3.379226 3.512646 20 C 2.382555 1.531432 2.921575 2.909565 3.105706 21 H 2.391905 2.097512 3.404724 2.986684 2.804903 22 C 3.148746 2.581381 2.401846 3.031481 4.074767 23 H 2.903126 2.778582 1.415248 2.340872 3.901981 11 12 13 14 15 11 H 0.000000 12 H 2.508864 0.000000 13 H 4.226581 4.854593 0.000000 14 C 3.424285 2.213376 3.512992 0.000000 15 H 4.270756 2.491996 4.195095 1.077908 0.000000 16 H 3.604690 2.528702 4.152947 1.088053 1.755078 17 C 3.959838 3.537774 2.197424 1.559378 2.180641 18 H 4.921455 4.178360 2.588876 2.165466 2.282483 19 H 4.316488 4.195047 2.444795 2.182796 2.904683 20 C 3.824788 3.793846 2.150329 3.123775 3.460632 21 H 3.685559 4.211121 2.482463 3.952311 4.403408 22 C 3.872957 2.947484 3.468981 2.759758 2.724214 23 H 3.092908 1.817185 3.824841 2.175281 2.261890 16 17 18 19 20 16 H 0.000000 17 C 2.194032 0.000000 18 H 2.878663 1.079634 0.000000 19 H 2.316040 1.082572 1.753896 0.000000 20 C 4.119556 2.549934 2.723255 3.468275 0.000000 21 H 4.871561 3.437210 3.756996 4.232003 1.102671 22 C 3.820964 2.915388 2.985052 3.979804 1.503004 23 H 3.109343 2.875505 3.233701 3.851268 2.216950 21 22 23 21 H 0.000000 22 C 2.203700 0.000000 23 H 2.777211 1.132359 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.485543 2.190270 0.043580 2 8 0 -1.867105 -2.281458 -0.167386 3 6 0 -1.598803 -1.141383 0.048069 4 6 0 -1.824995 1.197987 -0.001694 5 8 0 -2.500039 -0.112230 0.010227 6 6 0 1.959937 -0.521479 1.289973 7 6 0 1.060036 -1.202625 0.290295 8 6 0 1.853544 1.365303 -0.145775 9 6 0 2.261564 0.753853 1.103127 10 1 0 2.276293 -1.046121 2.170738 11 1 0 2.782847 1.341514 1.830634 12 1 0 1.983685 2.421197 -0.288334 13 1 0 0.970488 -2.253128 0.543044 14 6 0 1.978442 0.501527 -1.390093 15 1 0 1.369075 0.915858 -2.176787 16 1 0 3.021892 0.587503 -1.686199 17 6 0 1.597481 -0.990164 -1.142328 18 1 0 0.837524 -1.280022 -1.852298 19 1 0 2.462363 -1.624547 -1.288956 20 6 0 -0.289410 -0.510978 0.504545 21 1 0 -0.411459 -0.482381 1.600067 22 6 0 -0.483391 0.811880 -0.182069 23 1 0 0.442358 1.463950 -0.187582 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2859594 0.7156536 0.5651847 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 802.9923248588 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 4.09D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\final project\Dielsalder_react_prod_ENDO_Qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999919 -0.010796 -0.004373 -0.005181 Ang= -1.46 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.506002034 A.U. after 16 cycles NFock= 16 Conv=0.51D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.002582658 -0.004568462 -0.000458247 2 8 0.000171761 0.002821985 0.002627675 3 6 0.004098407 0.000595329 -0.002665092 4 6 -0.001373132 0.000428095 0.003523631 5 8 0.000023696 -0.003541191 -0.001437006 6 6 0.002417401 0.006448558 -0.000239057 7 6 -0.008257219 0.007671307 0.004332340 8 6 0.009572976 0.005547562 0.002305553 9 6 0.003956237 -0.012652510 -0.000525911 10 1 -0.000681590 -0.000268764 -0.000188151 11 1 -0.000949413 -0.000818352 -0.000836675 12 1 0.001976191 -0.002520095 -0.001995794 13 1 -0.001306060 -0.001415508 0.005476292 14 6 -0.002880933 -0.000895413 -0.000916816 15 1 -0.000321069 -0.001033434 0.000132478 16 1 0.000055847 0.000199764 -0.000297586 17 6 0.000813100 -0.000623496 -0.003283381 18 1 -0.000100066 0.000917505 -0.000646102 19 1 -0.000019700 -0.000820139 0.000467836 20 6 -0.000791632 0.003630680 -0.002449973 21 1 -0.001583155 -0.007480205 -0.000418584 22 6 0.008656701 0.019674880 -0.000597828 23 1 -0.010895689 -0.011298096 -0.001909602 ------------------------------------------------------------------- Cartesian Forces: Max 0.019674880 RMS 0.004599800 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009365216 RMS 0.001541065 Search for a saddle point. Step number 42 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 38 41 42 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.00413 -0.00260 0.00153 0.00607 0.00780 Eigenvalues --- 0.01042 0.01240 0.01462 0.01749 0.01935 Eigenvalues --- 0.02241 0.02443 0.02603 0.02916 0.03119 Eigenvalues --- 0.03302 0.03459 0.03798 0.03918 0.04011 Eigenvalues --- 0.04152 0.04399 0.04984 0.05265 0.06102 Eigenvalues --- 0.06338 0.07668 0.07977 0.08022 0.08712 Eigenvalues --- 0.10469 0.11946 0.12080 0.12372 0.12823 Eigenvalues --- 0.13667 0.14634 0.15823 0.16877 0.18097 Eigenvalues --- 0.21255 0.22268 0.23177 0.23864 0.24479 Eigenvalues --- 0.24969 0.25332 0.27082 0.28112 0.29314 Eigenvalues --- 0.29644 0.30020 0.30707 0.30791 0.31679 Eigenvalues --- 0.33298 0.34578 0.35594 0.35645 0.43173 Eigenvalues --- 0.55350 0.85478 0.868111000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D107 D70 D91 D88 D90 1 0.68466 0.12801 -0.12784 -0.12702 -0.12526 D85 D87 D69 D84 D103 1 -0.12444 -0.12444 0.12264 -0.12186 -0.11997 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00149 0.00408 0.00083 -0.00413 2 R2 -0.00162 0.00085 -0.00649 -0.00260 3 R3 0.00182 0.01710 0.00299 0.00153 4 R4 0.00903 -0.01420 0.00396 0.00607 5 R5 0.01375 -0.01110 0.00219 0.00780 6 R6 0.00333 0.00471 -0.00138 0.01042 7 R7 0.00082 0.02789 -0.00240 0.01240 8 R8 -0.00738 0.01668 -0.00048 0.01462 9 R9 -0.00124 -0.00093 0.00125 0.01749 10 R10 -0.02885 -0.00665 -0.00023 0.01935 11 R11 0.00937 -0.00482 -0.00055 0.02241 12 R12 -0.11735 -0.03151 -0.00029 0.02443 13 R13 -0.19981 0.02796 0.00004 0.02603 14 R14 -0.01070 0.01102 -0.00157 0.02916 15 R15 -0.00669 0.00775 0.00114 0.03119 16 R16 -0.03265 0.00843 0.00220 0.03302 17 R17 -0.14594 -0.00383 0.00087 0.03459 18 R18 -0.16576 -0.09838 0.00107 0.03798 19 R19 -0.00138 0.00056 -0.00211 0.03918 20 R20 -0.20423 -0.03065 0.00144 0.04011 21 R21 -0.07718 0.06203 -0.00083 0.04152 22 R22 -0.00252 0.00084 -0.00094 0.04399 23 R23 -0.00191 -0.00145 0.00102 0.04984 24 R24 -0.02471 0.00453 -0.00472 0.05265 25 R25 -0.00241 -0.00065 -0.00262 0.06102 26 R26 -0.00225 -0.00255 -0.00063 0.06338 27 R27 0.02085 -0.01642 0.00097 0.07668 28 R28 0.00147 -0.00522 -0.00015 0.07977 29 R29 0.02111 0.02313 0.00182 0.08022 30 A1 0.00480 -0.00577 0.00000 0.08712 31 A2 -0.00482 0.01306 -0.00162 0.10469 32 A3 0.00160 -0.00659 0.00303 0.11946 33 A4 0.00005 0.01130 -0.00112 0.12080 34 A5 -0.00223 0.00511 0.00144 0.12372 35 A6 0.00461 -0.01756 0.00098 0.12823 36 A7 -0.00518 -0.00043 0.00550 0.13667 37 A8 -0.00931 0.01207 0.00265 0.14634 38 A9 0.00664 -0.00879 0.00180 0.15823 39 A10 0.00229 -0.00357 -0.00210 0.16877 40 A11 -0.02296 0.01261 -0.00565 0.18097 41 A12 0.00212 0.00601 -0.00200 0.21255 42 A13 0.12611 0.00905 0.00395 0.22268 43 A14 0.08206 0.01492 0.00149 0.23177 44 A15 0.01208 -0.01172 -0.00218 0.23864 45 A16 0.06571 0.00182 0.00090 0.24479 46 A17 -0.17291 -0.01540 -0.00375 0.24969 47 A18 -0.12764 -0.03105 0.00334 0.25332 48 A19 -0.01247 -0.00168 -0.00037 0.27082 49 A20 0.04688 -0.02052 0.00634 0.28112 50 A21 0.12007 0.00713 -0.00368 0.29314 51 A22 0.15368 0.00266 -0.00123 0.29644 52 A23 -0.02917 0.02169 -0.00026 0.30020 53 A24 -0.02354 -0.00046 0.00034 0.30707 54 A25 -0.11178 -0.00809 -0.00003 0.30791 55 A26 -0.13604 -0.02671 -0.00139 0.31679 56 A27 -0.01473 -0.01243 0.00044 0.33298 57 A28 0.00627 0.00618 0.00271 0.34578 58 A29 0.00843 0.00628 -0.00005 0.35594 59 A30 0.02163 -0.00224 -0.00072 0.35645 60 A31 -0.00510 0.00094 0.00525 0.43173 61 A32 -0.02848 0.00484 0.00694 0.55350 62 A33 -0.00445 0.00511 -0.00084 0.85478 63 A34 0.00160 0.00272 0.00631 0.86811 64 A35 0.01548 -0.01141 0.000001000.00000 65 A36 0.01275 0.01178 0.000001000.00000 66 A37 -0.01550 -0.01314 0.000001000.00000 67 A38 0.00851 0.00645 0.000001000.00000 68 A39 -0.00529 0.00056 0.000001000.00000 69 A40 -0.00317 -0.00703 0.000001000.00000 70 A41 0.00232 0.00102 0.000001000.00000 71 A42 0.09185 -0.00552 0.000001000.00000 72 A43 -0.03813 0.02533 0.000001000.00000 73 A44 0.00330 -0.02154 0.000001000.00000 74 A45 -0.07705 0.04525 0.000001000.00000 75 A46 0.06010 -0.04626 0.000001000.00000 76 A47 -0.03483 0.00379 0.000001000.00000 77 A48 -0.05919 0.00779 0.000001000.00000 78 A49 0.02962 -0.02955 0.000001000.00000 79 A50 0.01753 -0.04178 0.000001000.00000 80 A51 -0.05802 -0.05500 0.000001000.00000 81 A52 -0.00234 0.00819 0.000001000.00000 82 A53 -0.02915 0.00053 0.000001000.00000 83 A54 -0.02591 0.03076 0.000001000.00000 84 A55 -0.00746 -0.05679 0.000001000.00000 85 A56 -0.03148 0.00871 0.000001000.00000 86 A57 -0.08721 -0.03028 0.000001000.00000 87 A58 -0.00916 0.08610 0.000001000.00000 88 A59 0.05004 0.08113 0.000001000.00000 89 D1 0.02141 0.05798 0.000001000.00000 90 D2 -0.00100 0.04744 0.000001000.00000 91 D3 -0.16424 0.02665 0.000001000.00000 92 D4 -0.08380 -0.04926 0.000001000.00000 93 D5 -0.02461 -0.05704 0.000001000.00000 94 D6 -0.13956 0.03692 0.000001000.00000 95 D7 -0.05912 -0.03898 0.000001000.00000 96 D8 0.00007 -0.04677 0.000001000.00000 97 D9 0.02153 -0.03273 0.000001000.00000 98 D10 -0.00084 -0.02225 0.000001000.00000 99 D11 0.17278 0.00191 0.000001000.00000 100 D12 -0.02839 -0.00242 0.000001000.00000 101 D13 0.05882 0.02785 0.000001000.00000 102 D14 0.20328 -0.01222 0.000001000.00000 103 D15 0.00211 -0.01656 0.000001000.00000 104 D16 0.08933 0.01372 0.000001000.00000 105 D17 -0.01247 -0.01846 0.000001000.00000 106 D18 -0.01352 -0.01629 0.000001000.00000 107 D19 0.11724 -0.00623 0.000001000.00000 108 D20 0.09210 0.01023 0.000001000.00000 109 D21 -0.01735 -0.02234 0.000001000.00000 110 D22 -0.01839 -0.02018 0.000001000.00000 111 D23 0.11237 -0.01011 0.000001000.00000 112 D24 0.08723 0.00635 0.000001000.00000 113 D25 0.00216 -0.00846 0.000001000.00000 114 D26 -0.00557 -0.00276 0.000001000.00000 115 D27 0.00689 -0.00426 0.000001000.00000 116 D28 -0.00084 0.00143 0.000001000.00000 117 D29 -0.01520 0.08524 0.000001000.00000 118 D30 -0.00650 0.08572 0.000001000.00000 119 D31 -0.00532 0.08831 0.000001000.00000 120 D32 0.00438 0.07288 0.000001000.00000 121 D33 0.01308 0.07337 0.000001000.00000 122 D34 0.01426 0.07595 0.000001000.00000 123 D35 0.03956 0.09098 0.000001000.00000 124 D36 0.04827 0.09146 0.000001000.00000 125 D37 0.04945 0.09405 0.000001000.00000 126 D38 0.04778 0.09926 0.000001000.00000 127 D39 0.05648 0.09975 0.000001000.00000 128 D40 0.05766 0.10233 0.000001000.00000 129 D41 0.06361 -0.05328 0.000001000.00000 130 D42 0.00407 0.01311 0.000001000.00000 131 D43 -0.08123 0.02815 0.000001000.00000 132 D44 0.13040 -0.03340 0.000001000.00000 133 D45 0.07086 0.03298 0.000001000.00000 134 D46 -0.01444 0.04802 0.000001000.00000 135 D47 0.07129 -0.05820 0.000001000.00000 136 D48 0.01175 0.00818 0.000001000.00000 137 D49 -0.07355 0.02322 0.000001000.00000 138 D50 0.04550 0.01704 0.000001000.00000 139 D51 -0.02057 -0.00155 0.000001000.00000 140 D52 -0.00600 -0.03090 0.000001000.00000 141 D53 0.00145 -0.03639 0.000001000.00000 142 D54 -0.00501 -0.02510 0.000001000.00000 143 D55 0.00244 -0.03059 0.000001000.00000 144 D56 -0.06232 -0.03492 0.000001000.00000 145 D57 -0.05487 -0.04041 0.000001000.00000 146 D58 -0.05211 -0.06705 0.000001000.00000 147 D59 -0.04466 -0.07254 0.000001000.00000 148 D60 -0.01684 0.10300 0.000001000.00000 149 D61 -0.01455 0.10837 0.000001000.00000 150 D62 -0.01498 0.09774 0.000001000.00000 151 D63 -0.01157 0.10158 0.000001000.00000 152 D64 -0.00928 0.10695 0.000001000.00000 153 D65 -0.00971 0.09632 0.000001000.00000 154 D66 -0.09721 0.09955 0.000001000.00000 155 D67 -0.09492 0.10491 0.000001000.00000 156 D68 -0.09535 0.09429 0.000001000.00000 157 D69 -0.13149 0.12264 0.000001000.00000 158 D70 -0.12920 0.12801 0.000001000.00000 159 D71 -0.12963 0.11738 0.000001000.00000 160 D72 -0.15011 0.04396 0.000001000.00000 161 D73 0.03222 0.04748 0.000001000.00000 162 D74 0.11482 0.03578 0.000001000.00000 163 D75 -0.19592 0.04186 0.000001000.00000 164 D76 -0.01359 0.04538 0.000001000.00000 165 D77 0.06901 0.03368 0.000001000.00000 166 D78 -0.12006 0.02174 0.000001000.00000 167 D79 0.06227 0.02525 0.000001000.00000 168 D80 0.14486 0.01355 0.000001000.00000 169 D81 0.07579 0.04313 0.000001000.00000 170 D82 0.11339 0.00864 0.000001000.00000 171 D83 0.02960 -0.11327 0.000001000.00000 172 D84 0.01486 -0.12186 0.000001000.00000 173 D85 0.01261 -0.12444 0.000001000.00000 174 D86 0.02061 -0.11585 0.000001000.00000 175 D87 0.00588 -0.12444 0.000001000.00000 176 D88 0.00362 -0.12702 0.000001000.00000 177 D89 0.01522 -0.11668 0.000001000.00000 178 D90 0.00048 -0.12526 0.000001000.00000 179 D91 -0.00177 -0.12784 0.000001000.00000 180 D92 0.04885 0.02782 0.000001000.00000 181 D93 0.05214 0.01843 0.000001000.00000 182 D94 -0.00303 0.04329 0.000001000.00000 183 D95 -0.11724 0.00394 0.000001000.00000 184 D96 0.15075 -0.00725 0.000001000.00000 185 D97 0.03654 -0.04659 0.000001000.00000 186 D98 -0.15262 0.00726 0.000001000.00000 187 D99 -0.17198 -0.05281 0.000001000.00000 188 D100 0.06679 0.02064 0.000001000.00000 189 D101 0.06722 0.02069 0.000001000.00000 190 D102 -0.02441 -0.06193 0.000001000.00000 191 D103 -0.05573 -0.11997 0.000001000.00000 192 D104 -0.02025 -0.06136 0.000001000.00000 193 D105 -0.05156 -0.11940 0.000001000.00000 194 D106 -0.18207 -0.01523 0.000001000.00000 195 D107 -0.17929 0.68466 0.000001000.00000 RFO step: Lambda0=1.597518425D-04 Lambda=-1.01466065D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.507 Iteration 1 RMS(Cart)= 0.03787183 RMS(Int)= 0.01423603 Iteration 2 RMS(Cart)= 0.00396098 RMS(Int)= 0.00488894 Iteration 3 RMS(Cart)= 0.00051696 RMS(Int)= 0.00475834 Iteration 4 RMS(Cart)= 0.00003007 RMS(Int)= 0.00475806 Iteration 5 RMS(Cart)= 0.00000091 RMS(Int)= 0.00475806 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25425 0.00514 0.00000 0.00905 0.00905 2.26330 R2 2.25042 0.00344 0.00000 0.00593 0.00593 2.25635 R3 2.58611 0.00322 0.00000 -0.00209 -0.00295 2.58315 R4 2.87853 -0.00251 0.00000 -0.01199 -0.01234 2.86618 R5 2.78534 -0.00123 0.00000 0.00757 0.00673 2.79207 R6 2.66010 0.00229 0.00000 -0.01411 -0.01394 2.64616 R7 2.84913 0.00547 0.00000 0.01640 0.01663 2.86576 R8 2.50156 0.00937 0.00000 0.02795 0.02869 2.53025 R9 2.02746 -0.00032 0.00000 0.00002 0.00002 2.02747 R10 2.04881 -0.00238 0.00000 0.00069 0.00130 2.05011 R11 2.91924 -0.00249 0.00000 -0.01253 -0.01420 2.90504 R12 2.89399 -0.00182 0.00000 -0.00415 -0.00771 2.88628 R13 3.96372 0.00010 0.00000 0.03642 0.03574 3.99947 R14 2.73854 -0.00259 0.00000 -0.03007 -0.02987 2.70868 R15 2.02842 0.00379 0.00000 0.00593 -0.01006 2.01836 R16 2.87216 -0.00080 0.00000 -0.01214 -0.01148 2.86068 R17 4.53883 0.00220 0.00000 0.06098 0.06096 4.59979 R18 2.67443 0.00169 0.00000 0.15770 0.17194 2.84637 R19 2.02329 0.00049 0.00000 0.00035 0.00035 2.02364 R20 3.43398 0.00270 0.00000 0.07139 0.07229 3.50628 R21 4.69118 0.00127 0.00000 0.11972 0.11880 4.80998 R22 2.03695 0.00075 0.00000 -0.00001 -0.00001 2.03694 R23 2.05612 -0.00010 0.00000 0.00287 0.00287 2.05900 R24 2.94680 0.00164 0.00000 -0.00484 -0.00587 2.94093 R25 2.04021 -0.00012 0.00000 -0.00027 -0.00027 2.03994 R26 2.04576 -0.00026 0.00000 -0.00048 -0.00048 2.04528 R27 2.08375 -0.00246 0.00000 0.00120 0.00329 2.08703 R28 2.84027 -0.00200 0.00000 -0.01438 -0.01417 2.82610 R29 2.13985 0.00246 0.00000 -0.04302 -0.03929 2.10056 A1 2.17314 0.00111 0.00000 0.00761 0.00780 2.18094 A2 2.27063 -0.00016 0.00000 -0.01014 -0.00988 2.26074 A3 1.83709 -0.00090 0.00000 0.00428 0.00344 1.84053 A4 2.07775 0.00154 0.00000 -0.00328 -0.00358 2.07417 A5 2.43530 -0.00046 0.00000 -0.00288 -0.00318 2.43213 A6 1.76574 -0.00111 0.00000 0.00621 0.00671 1.77244 A7 1.94669 0.00056 0.00000 -0.00674 -0.00706 1.93964 A8 2.06879 0.00053 0.00000 0.01047 0.01063 2.07942 A9 2.09370 -0.00035 0.00000 -0.00315 -0.00342 2.09028 A10 2.11741 -0.00022 0.00000 -0.00945 -0.00965 2.10775 A11 1.90972 0.00134 0.00000 0.02052 0.02109 1.93081 A12 1.92316 -0.00096 0.00000 0.00159 0.00160 1.92475 A13 1.80199 0.00019 0.00000 -0.00942 -0.01112 1.79088 A14 1.41979 0.00081 0.00000 -0.01929 -0.02077 1.39902 A15 1.95864 -0.00037 0.00000 -0.01318 -0.01361 1.94503 A16 1.90944 0.00007 0.00000 0.01490 0.01515 1.92460 A17 1.95432 -0.00017 0.00000 -0.01298 -0.01199 1.94233 A18 2.45901 -0.00144 0.00000 -0.03290 -0.03237 2.42664 A19 2.08906 -0.00061 0.00000 0.03736 0.02442 2.11348 A20 2.02932 0.00192 0.00000 0.01392 0.01227 2.04159 A21 1.76170 0.00138 0.00000 -0.00364 -0.00544 1.75626 A22 1.91305 0.00140 0.00000 -0.00697 -0.00339 1.90966 A23 2.02679 -0.00045 0.00000 -0.01344 -0.00251 2.02428 A24 1.92050 0.00030 0.00000 -0.02628 -0.02108 1.89941 A25 1.50739 -0.00322 0.00000 -0.04494 -0.04398 1.46341 A26 1.66832 -0.00255 0.00000 -0.02860 -0.02767 1.64065 A27 2.05328 -0.00284 0.00000 -0.00547 -0.00568 2.04760 A28 2.14577 0.00193 0.00000 -0.00080 -0.00072 2.14505 A29 2.08412 0.00090 0.00000 0.00621 0.00627 2.09039 A30 1.90986 -0.00044 0.00000 0.00384 0.00211 1.91197 A31 1.83040 -0.00090 0.00000 -0.01859 -0.01808 1.81232 A32 1.97523 0.00143 0.00000 0.01685 0.01861 1.99383 A33 1.88931 0.00029 0.00000 0.00134 0.00161 1.89093 A34 1.92362 -0.00068 0.00000 0.00230 0.00330 1.92692 A35 1.93170 0.00027 0.00000 -0.00706 -0.00918 1.92252 A36 1.94326 0.00039 0.00000 0.00380 0.00329 1.94655 A37 1.90502 -0.00146 0.00000 -0.01060 -0.00949 1.89553 A38 1.89965 0.00114 0.00000 0.00845 0.00765 1.90731 A39 1.90107 0.00065 0.00000 0.00165 0.00191 1.90299 A40 1.92182 -0.00078 0.00000 -0.00191 -0.00190 1.91992 A41 1.89227 0.00003 0.00000 -0.00165 -0.00172 1.89055 A42 2.12777 -0.00116 0.00000 -0.03280 -0.03533 2.09244 A43 1.78577 -0.00047 0.00000 0.03244 0.03368 1.81945 A44 1.68747 0.00111 0.00000 0.00736 0.00780 1.69527 A45 1.82166 0.00231 0.00000 0.02657 0.02741 1.84907 A46 2.03456 -0.00117 0.00000 -0.01580 -0.01541 2.01915 A47 3.47324 0.00064 0.00000 0.03980 0.04148 3.51471 A48 2.04326 -0.00068 0.00000 -0.00759 -0.00773 2.03554 A49 0.78562 -0.00125 0.00000 -0.01744 -0.01873 0.76690 A50 1.04355 -0.00220 0.00000 -0.04323 -0.04415 0.99940 A51 2.61035 -0.00237 0.00000 0.00493 0.00710 2.61745 A52 1.88166 0.00052 0.00000 0.01398 0.01147 1.89313 A53 2.24190 -0.00363 0.00000 -0.05241 -0.05937 2.18252 A54 1.64118 0.00189 0.00000 0.00145 0.00065 1.64183 A55 0.38163 0.00110 0.00000 0.04891 0.06019 0.44183 A56 4.12356 -0.00311 0.00000 -0.03843 -0.04790 4.07565 A57 2.49202 0.00064 0.00000 0.00965 0.01272 2.50474 A58 2.45737 -0.00212 0.00000 -0.06228 -0.07865 2.37873 A59 3.06472 -0.00172 0.00000 -0.07969 -0.09308 2.97164 D1 -2.90282 0.00085 0.00000 0.04249 0.04155 -2.86127 D2 0.30582 0.00016 0.00000 0.01790 0.01815 0.32397 D3 0.39381 0.00043 0.00000 0.01453 0.01394 0.40776 D4 -1.62735 -0.00156 0.00000 -0.02797 -0.02818 -1.65553 D5 2.61257 -0.00088 0.00000 -0.02038 -0.02045 2.59212 D6 -2.82001 0.00124 0.00000 0.04202 0.03980 -2.78022 D7 1.44200 -0.00075 0.00000 -0.00047 -0.00232 1.43968 D8 -0.60126 -0.00007 0.00000 0.00712 0.00541 -0.59585 D9 -3.06713 -0.00103 0.00000 -0.03742 -0.03747 -3.10459 D10 0.15592 -0.00069 0.00000 -0.03790 -0.03685 0.11907 D11 0.34526 -0.00092 0.00000 -0.01144 -0.00880 0.33646 D12 2.68112 0.00096 0.00000 0.04028 0.04047 2.72159 D13 0.18909 0.00032 0.00000 0.03064 0.02775 0.21685 D14 -2.90615 -0.00123 0.00000 -0.01062 -0.00944 -2.91559 D15 -0.57030 0.00065 0.00000 0.04110 0.03983 -0.53047 D16 -3.06232 0.00001 0.00000 0.03145 0.02711 -3.03521 D17 3.06920 -0.00045 0.00000 -0.01506 -0.01520 3.05400 D18 0.90778 -0.00025 0.00000 -0.01346 -0.01355 0.89423 D19 -1.18217 0.00031 0.00000 0.00621 0.00578 -1.17639 D20 -1.55817 0.00120 0.00000 0.02964 0.02907 -1.52910 D21 -0.15832 -0.00104 0.00000 -0.04328 -0.04322 -0.20154 D22 -2.31974 -0.00084 0.00000 -0.04168 -0.04157 -2.36131 D23 1.87350 -0.00028 0.00000 -0.02200 -0.02224 1.85126 D24 1.49750 0.00061 0.00000 0.00142 0.00105 1.49855 D25 -0.14149 -0.00054 0.00000 -0.02539 -0.02583 -0.16733 D26 2.99473 -0.00103 0.00000 -0.03945 -0.03888 2.95586 D27 3.08724 0.00006 0.00000 0.00289 0.00215 3.08939 D28 -0.05971 -0.00042 0.00000 -0.01118 -0.01090 -0.07062 D29 -0.81714 0.00041 0.00000 0.03744 0.03853 -0.77862 D30 -2.91644 0.00031 0.00000 0.03993 0.04030 -2.87615 D31 1.30449 0.00045 0.00000 0.04313 0.04344 1.34793 D32 -2.94993 -0.00036 0.00000 0.01910 0.01981 -2.93013 D33 1.23395 -0.00046 0.00000 0.02160 0.02158 1.25553 D34 -0.82830 -0.00032 0.00000 0.02479 0.02472 -0.80358 D35 1.17791 -0.00004 0.00000 0.01923 0.01899 1.19689 D36 -0.92139 -0.00014 0.00000 0.02173 0.02076 -0.90064 D37 -2.98364 0.00000 0.00000 0.02492 0.02390 -2.95975 D38 0.95319 -0.00038 0.00000 -0.01384 -0.01281 0.94038 D39 -1.14611 -0.00047 0.00000 -0.01134 -0.01104 -1.15715 D40 3.07483 -0.00033 0.00000 -0.00815 -0.00790 3.06693 D41 -2.79670 -0.00023 0.00000 0.00250 0.00309 -2.79361 D42 -0.79356 0.00035 0.00000 0.04762 0.04806 -0.74549 D43 1.43229 0.00029 0.00000 0.03614 0.03604 1.46833 D44 -0.76469 0.00143 0.00000 0.02776 0.02828 -0.73641 D45 1.23846 0.00201 0.00000 0.07288 0.07325 1.31171 D46 -2.81888 0.00195 0.00000 0.06140 0.06123 -2.75765 D47 1.41810 0.00087 0.00000 0.01248 0.01326 1.43136 D48 -2.86194 0.00145 0.00000 0.05760 0.05823 -2.80371 D49 -0.63610 0.00140 0.00000 0.04612 0.04621 -0.58989 D50 2.36357 0.00050 0.00000 0.04109 0.04130 2.40487 D51 0.41783 0.00148 0.00000 0.07341 0.07276 0.49058 D52 3.02434 -0.00038 0.00000 -0.02179 -0.02316 3.00118 D53 -0.11208 0.00008 0.00000 -0.00822 -0.01052 -0.12260 D54 -0.67809 0.00107 0.00000 0.04356 0.04487 -0.63322 D55 2.46867 0.00154 0.00000 0.05713 0.05751 2.52618 D56 0.91613 -0.00150 0.00000 -0.00636 -0.00543 0.91070 D57 -2.22030 -0.00104 0.00000 0.00722 0.00721 -2.21308 D58 1.18812 -0.00019 0.00000 0.01126 0.01500 1.20311 D59 -1.94831 0.00027 0.00000 0.02483 0.02764 -1.92067 D60 2.82303 0.00048 0.00000 0.00525 0.00670 2.82972 D61 -1.43683 0.00014 0.00000 -0.00109 0.00018 -1.43664 D62 0.67044 0.00068 0.00000 -0.01244 -0.01266 0.65778 D63 -0.85915 0.00180 0.00000 0.08444 0.07974 -0.77940 D64 1.16419 0.00146 0.00000 0.07810 0.07323 1.23742 D65 -3.01173 0.00200 0.00000 0.06675 0.06039 -2.95135 D66 1.07054 0.00047 0.00000 0.03097 0.03454 1.10508 D67 3.09388 0.00013 0.00000 0.02463 0.02802 3.12190 D68 -1.08204 0.00067 0.00000 0.01328 0.01518 -1.06686 D69 0.81399 -0.00030 0.00000 0.02555 0.02301 0.83700 D70 2.83732 -0.00064 0.00000 0.01921 0.01650 2.85382 D71 -1.33860 -0.00010 0.00000 0.00786 0.00366 -1.33494 D72 1.79388 0.00116 0.00000 0.08355 0.07885 1.87273 D73 -0.58833 -0.00058 0.00000 0.03224 0.03055 -0.55778 D74 2.12706 -0.00152 0.00000 -0.03672 -0.02383 2.10323 D75 -0.42985 0.00089 0.00000 0.05519 0.06416 -0.36569 D76 -2.81206 -0.00085 0.00000 0.00388 0.01586 -2.79620 D77 -0.09668 -0.00179 0.00000 -0.06508 -0.03852 -0.13519 D78 -2.46352 0.00255 0.00000 0.08938 0.08388 -2.37964 D79 1.43746 0.00081 0.00000 0.03807 0.03557 1.47303 D80 -2.13034 -0.00013 0.00000 -0.03089 -0.01880 -2.14914 D81 -1.08680 -0.00224 0.00000 -0.04004 -0.02807 -1.11488 D82 1.01567 -0.00086 0.00000 -0.04031 -0.02830 0.98737 D83 0.08947 0.00112 0.00000 -0.01291 -0.01450 0.07496 D84 2.19109 -0.00003 0.00000 -0.02263 -0.02299 2.16810 D85 -2.01922 -0.00005 0.00000 -0.02478 -0.02506 -2.04428 D86 -2.05551 0.00118 0.00000 -0.03168 -0.03347 -2.08899 D87 0.04611 0.00003 0.00000 -0.04140 -0.04197 0.00415 D88 2.11899 0.00000 0.00000 -0.04355 -0.04403 2.07496 D89 2.13826 0.00108 0.00000 -0.03032 -0.03174 2.10653 D90 -2.04330 -0.00007 0.00000 -0.04004 -0.04023 -2.08352 D91 0.02958 -0.00009 0.00000 -0.04219 -0.04229 -0.01271 D92 2.23256 -0.00045 0.00000 -0.00859 -0.00920 2.22336 D93 1.76514 -0.00071 0.00000 -0.01863 -0.01918 1.74597 D94 0.73266 0.00027 0.00000 -0.03001 -0.02851 0.70414 D95 -2.78401 -0.00066 0.00000 -0.00719 -0.00500 -2.78902 D96 3.01593 -0.00104 0.00000 -0.07510 -0.07549 2.94044 D97 -0.50073 -0.00197 0.00000 -0.05229 -0.05198 -0.55272 D98 -2.61594 -0.00015 0.00000 0.00347 0.00235 -2.61359 D99 -2.80192 0.00074 0.00000 0.03284 0.02391 -2.77801 D100 2.70808 0.00005 0.00000 -0.05449 -0.05566 2.65241 D101 2.46381 0.00010 0.00000 -0.06099 -0.06153 2.40228 D102 -0.81785 -0.00084 0.00000 -0.01971 -0.01848 -0.83632 D103 -1.28049 -0.00101 0.00000 0.00627 0.01001 -1.27049 D104 -0.89665 -0.00088 0.00000 -0.03053 -0.03013 -0.92679 D105 -1.35930 -0.00105 0.00000 -0.00455 -0.00165 -1.36095 D106 2.92842 0.00143 0.00000 0.08605 0.07305 3.00147 D107 -2.58285 -0.00135 0.00000 -0.27594 -0.24975 -2.83260 Item Value Threshold Converged? Maximum Force 0.009365 0.000450 NO RMS Force 0.001541 0.000300 NO Maximum Displacement 0.275452 0.001800 NO RMS Displacement 0.038073 0.001200 NO Predicted change in Energy=-5.431914D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.296077 1.239478 -0.886024 2 8 0 0.697983 5.564559 -0.013352 3 6 0 0.874177 4.445204 -0.389731 4 6 0 0.446534 2.155508 -0.676574 5 8 0 -0.112918 3.519907 -0.584697 6 6 0 4.483142 3.700807 -1.302731 7 6 0 3.502555 4.283540 -0.303418 8 6 0 4.096101 1.604335 -0.271253 9 6 0 4.674917 2.375976 -1.331486 10 1 0 4.931346 4.336387 -2.041819 11 1 0 5.219467 1.883824 -2.111231 12 1 0 4.101154 0.536662 -0.299840 13 1 0 3.519676 5.367700 -0.338844 14 6 0 4.084660 2.230828 1.106784 15 1 0 3.369155 1.719064 1.729698 16 1 0 5.082907 2.028088 1.493526 17 6 0 3.809287 3.762542 1.109985 18 1 0 2.959674 3.966155 1.744021 19 1 0 4.665387 4.291789 1.507981 20 6 0 2.160130 3.758711 -0.808645 21 1 0 2.183747 3.872652 -1.906908 22 6 0 1.791029 2.381589 -0.357162 23 1 0 2.595833 1.616333 -0.404651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.522835 0.000000 3 C 3.448548 1.194010 0.000000 4 C 1.197686 3.482056 2.346884 0.000000 5 O 2.307531 2.272575 1.366947 1.477501 0.000000 6 C 5.391913 4.411746 3.796357 4.367405 4.655326 7 C 4.902586 3.096897 2.634758 3.742596 3.705927 8 C 4.449977 5.224662 4.297135 3.713141 4.635030 9 C 5.118676 5.265030 4.428795 4.284476 4.978919 10 H 6.184873 4.852262 4.381992 5.170461 5.313609 11 H 5.686610 6.196186 5.329706 4.991287 5.782853 12 H 4.491459 6.078107 5.069335 4.014827 5.171005 13 H 5.648150 2.847218 2.802187 4.458300 4.082955 14 C 4.913747 4.882422 4.177345 4.052406 4.705580 15 H 4.528347 4.996120 4.260133 3.810819 4.552394 16 H 5.934445 5.831369 5.206007 5.120696 5.791470 17 C 5.215738 3.766877 3.366013 4.133093 4.279546 18 H 4.995180 3.280015 3.021867 3.931106 3.881093 19 H 6.297935 4.435616 4.242419 5.209097 5.273263 20 C 3.519300 2.455901 1.516718 2.350343 2.296503 21 H 3.758369 2.942040 2.084374 2.734998 2.673451 22 C 2.437237 3.382935 2.258358 1.400287 2.229922 23 H 2.955822 4.398117 3.311621 2.232519 3.315621 6 7 8 9 10 6 C 0.000000 7 C 1.516495 0.000000 8 C 2.368321 2.744353 0.000000 9 C 1.338949 2.463769 1.433370 0.000000 10 H 1.072892 2.250839 3.361048 2.100843 0.000000 11 H 2.120677 3.460435 2.173841 1.070864 2.470403 12 H 3.341185 3.794394 1.068068 2.185537 4.261645 13 H 2.153109 1.084874 3.807854 3.357132 2.440603 14 C 2.850507 2.557566 1.513806 2.512893 3.881231 15 H 3.789974 3.275347 2.131999 3.392255 4.849244 16 H 3.313120 3.288402 2.065865 2.875443 4.224912 17 C 2.505811 1.537280 2.578359 2.938138 3.394433 18 H 3.416733 2.141836 3.306205 3.863867 4.284524 19 H 2.877946 2.152537 3.272944 3.425347 3.560028 20 C 2.375681 1.527352 2.945863 2.917100 3.087728 21 H 2.383648 2.116427 3.387879 2.962613 2.789722 22 C 3.143551 2.559223 2.434104 3.044035 4.064590 23 H 2.951867 2.818934 1.506235 2.399722 3.941273 11 12 13 14 15 11 H 0.000000 12 H 2.519247 0.000000 13 H 4.262397 4.866062 0.000000 14 C 3.429842 2.202058 3.499859 0.000000 15 H 4.266561 2.460269 4.196912 1.077902 0.000000 16 H 3.610227 2.530682 4.117557 1.089574 1.757333 17 C 3.986780 3.532576 2.181630 1.556274 2.180267 18 H 4.930084 4.152321 2.572208 2.164030 2.284141 19 H 4.382236 4.205657 2.425077 2.178477 2.889341 20 C 3.817260 3.795794 2.158223 3.115623 3.473484 21 H 3.634938 4.169885 2.545329 3.923186 4.389537 22 C 3.883132 2.956978 3.450422 2.725180 2.698964 23 H 3.141245 1.855442 3.864010 2.208765 2.272450 16 17 18 19 20 16 H 0.000000 17 C 2.185759 0.000000 18 H 2.885649 1.079492 0.000000 19 H 2.301928 1.082317 1.752487 0.000000 20 C 4.103374 2.529995 2.682985 3.453584 0.000000 21 H 4.834304 3.428724 3.733643 4.242131 1.104410 22 C 3.792950 2.851827 2.879505 3.922952 1.495505 23 H 3.155655 2.893580 3.204815 3.885779 2.223248 21 22 23 21 H 0.000000 22 C 2.186140 0.000000 23 H 2.741818 1.111568 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.466841 2.202991 0.036272 2 8 0 -1.853689 -2.272819 -0.180989 3 6 0 -1.595909 -1.133627 0.066904 4 6 0 -1.807636 1.203192 0.018847 5 8 0 -2.495151 -0.104352 0.044561 6 6 0 1.978021 -0.604825 1.232973 7 6 0 1.032641 -1.225456 0.222611 8 6 0 1.900681 1.359415 -0.087906 9 6 0 2.302592 0.688673 1.113394 10 1 0 2.292393 -1.172837 2.087157 11 1 0 2.825560 1.230007 1.875110 12 1 0 2.013651 2.416200 -0.193792 13 1 0 0.934396 -2.291874 0.395962 14 6 0 1.943854 0.556038 -1.370221 15 1 0 1.341758 1.041972 -2.120702 16 1 0 2.987434 0.612754 -1.678273 17 6 0 1.512837 -0.930496 -1.207648 18 1 0 0.704824 -1.139638 -1.892248 19 1 0 2.340827 -1.584528 -1.448655 20 6 0 -0.286970 -0.516940 0.521670 21 1 0 -0.370444 -0.483021 1.622398 22 6 0 -0.471159 0.814360 -0.134265 23 1 0 0.401335 1.502410 -0.103865 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2877480 0.7211411 0.5680613 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 804.2527895807 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 4.07D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\final project\Dielsalder_react_prod_ENDO_Qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999879 -0.014270 -0.004970 0.003655 Ang= -1.78 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.510738260 A.U. after 16 cycles NFock= 16 Conv=0.53D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000257982 -0.000403766 0.000181023 2 8 0.000457982 -0.000029257 0.000912876 3 6 -0.001107679 0.001226430 -0.002829890 4 6 -0.004156777 -0.000105638 0.004745224 5 8 -0.001639639 0.001080883 -0.000687835 6 6 0.000857657 -0.000080505 0.001062294 7 6 -0.001187282 0.005840099 -0.000763088 8 6 0.010099732 0.012228983 0.007291207 9 6 0.001088240 -0.001289251 0.000379380 10 1 -0.000512961 -0.000076858 -0.000376553 11 1 -0.001270521 -0.000031259 -0.000885237 12 1 0.001781095 -0.006015165 -0.003600089 13 1 -0.000648801 -0.002610011 0.001825791 14 6 -0.001059900 -0.002822724 0.002060707 15 1 0.000243622 -0.000587049 0.000101519 16 1 -0.000071720 -0.000368691 0.000588727 17 6 0.001260087 -0.000927304 -0.001251353 18 1 0.000148625 0.000021509 -0.000264287 19 1 0.000384546 -0.000633557 0.000108842 20 6 0.000399406 0.001414985 -0.002965315 21 1 -0.001716556 -0.003184960 0.001808814 22 6 0.007569892 0.006877644 -0.005507007 23 1 -0.011177028 -0.009524536 -0.001935751 ------------------------------------------------------------------- Cartesian Forces: Max 0.012228983 RMS 0.003546981 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005877166 RMS 0.001043387 Search for a saddle point. Step number 43 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 42 43 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.01348 -0.00033 0.00345 0.00703 0.00865 Eigenvalues --- 0.01043 0.01225 0.01502 0.01738 0.01934 Eigenvalues --- 0.02202 0.02482 0.02578 0.02908 0.03111 Eigenvalues --- 0.03305 0.03473 0.03807 0.03855 0.03994 Eigenvalues --- 0.04155 0.04396 0.04985 0.05464 0.06270 Eigenvalues --- 0.06293 0.07651 0.07970 0.07997 0.08671 Eigenvalues --- 0.10476 0.11987 0.12162 0.12357 0.12851 Eigenvalues --- 0.13834 0.14601 0.15679 0.16799 0.18493 Eigenvalues --- 0.21210 0.22235 0.23374 0.23850 0.24520 Eigenvalues --- 0.24994 0.25371 0.27105 0.28178 0.29304 Eigenvalues --- 0.29644 0.30022 0.30707 0.30794 0.31688 Eigenvalues --- 0.33387 0.34596 0.35594 0.35644 0.43439 Eigenvalues --- 0.55286 0.85483 0.868431000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D107 R18 A58 A59 A55 1 0.62822 -0.31269 0.24317 0.23611 -0.17140 D103 D59 D105 D101 D58 1 -0.13864 -0.12748 -0.12218 0.11921 -0.11728 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00126 0.00238 -0.00754 -0.01348 2 R2 -0.00151 -0.00147 0.00195 -0.00033 3 R3 0.00385 0.04264 0.00280 0.00345 4 R4 0.00728 -0.02040 0.00283 0.00703 5 R5 0.01839 -0.01610 -0.00131 0.00865 6 R6 0.00103 -0.00852 -0.00129 0.01043 7 R7 0.00114 0.03758 -0.00156 0.01225 8 R8 -0.00810 0.01379 -0.00021 0.01502 9 R9 -0.00131 -0.00158 0.00094 0.01738 10 R10 -0.02857 -0.00023 -0.00017 0.01934 11 R11 0.00921 -0.01139 -0.00050 0.02202 12 R12 -0.11720 -0.02741 -0.00021 0.02482 13 R13 -0.19574 -0.02570 -0.00015 0.02578 14 R14 -0.01312 0.03364 -0.00198 0.02908 15 R15 0.00024 0.01296 -0.00007 0.03111 16 R16 -0.03368 0.02223 0.00016 0.03305 17 R17 -0.13675 -0.00867 0.00015 0.03473 18 R18 -0.16799 -0.31269 0.00067 0.03807 19 R19 -0.00145 0.00071 -0.00124 0.03855 20 R20 -0.20526 -0.10096 0.00066 0.03994 21 R21 -0.07039 -0.04505 -0.00046 0.04155 22 R22 -0.00268 0.00288 -0.00026 0.04396 23 R23 -0.00192 -0.00490 0.00016 0.04985 24 R24 -0.02477 0.00292 -0.00062 0.05464 25 R25 -0.00257 0.00057 0.00020 0.06270 26 R26 -0.00240 -0.00234 0.00021 0.06293 27 R27 0.02276 -0.01453 0.00013 0.07651 28 R28 -0.00169 -0.01840 0.00078 0.07970 29 R29 0.01952 0.07703 0.00014 0.07997 30 A1 0.00619 -0.01279 0.00065 0.08671 31 A2 -0.00417 0.03317 -0.00143 0.10476 32 A3 -0.00090 -0.02094 -0.00293 0.11987 33 A4 0.00188 0.02619 0.00304 0.12162 34 A5 -0.00031 0.01964 -0.00090 0.12357 35 A6 0.00091 -0.04845 0.00222 0.12851 36 A7 -0.00366 0.01085 0.00065 0.13834 37 A8 -0.00921 0.01257 0.00200 0.14601 38 A9 0.00694 -0.00986 -0.00243 0.15679 39 A10 0.00163 -0.00003 -0.00064 0.16799 40 A11 -0.02385 -0.00272 -0.00017 0.18493 41 A12 0.00216 -0.00513 -0.00071 0.21210 42 A13 0.12655 0.02287 0.00121 0.22235 43 A14 0.08036 0.03093 0.00418 0.23374 44 A15 0.01145 -0.00128 -0.00495 0.23850 45 A16 0.06407 -0.00547 -0.00201 0.24520 46 A17 -0.17361 -0.00672 -0.00131 0.24994 47 A18 -0.12998 -0.00078 0.00192 0.25371 48 A19 -0.00601 0.03002 0.00136 0.27105 49 A20 0.04919 -0.02956 0.00281 0.28178 50 A21 0.12083 0.00948 -0.00128 0.29304 51 A22 0.15192 -0.01212 -0.00059 0.29644 52 A23 -0.03762 -0.01464 0.00061 0.30022 53 A24 -0.02812 0.01812 0.00055 0.30707 54 A25 -0.11365 -0.01008 0.00072 0.30794 55 A26 -0.14031 -0.05051 -0.00217 0.31688 56 A27 -0.01532 -0.01183 0.00351 0.33387 57 A28 0.00633 0.00702 0.00018 0.34596 58 A29 0.00884 0.00497 0.00025 0.35594 59 A30 0.02340 -0.01333 -0.00015 0.35644 60 A31 -0.00678 0.00787 -0.00019 0.43439 61 A32 -0.02902 0.01412 -0.00001 0.55286 62 A33 -0.00438 0.00553 -0.00023 0.85483 63 A34 0.00124 -0.01200 0.00071 0.86843 64 A35 0.01615 -0.00116 0.000001000.00000 65 A36 0.01269 0.00211 0.000001000.00000 66 A37 -0.01700 -0.00249 0.000001000.00000 67 A38 0.01004 0.00267 0.000001000.00000 68 A39 -0.00460 0.00338 0.000001000.00000 69 A40 -0.00391 -0.00520 0.000001000.00000 70 A41 0.00230 -0.00050 0.000001000.00000 71 A42 0.09181 0.04060 0.000001000.00000 72 A43 -0.03477 0.00279 0.000001000.00000 73 A44 0.00451 -0.03568 0.000001000.00000 74 A45 -0.07647 0.00585 0.000001000.00000 75 A46 0.06203 -0.02100 0.000001000.00000 76 A47 -0.03026 -0.03289 0.000001000.00000 77 A48 -0.06230 -0.00153 0.000001000.00000 78 A49 0.02909 -0.00457 0.000001000.00000 79 A50 0.01395 0.00340 0.000001000.00000 80 A51 -0.05538 -0.11233 0.000001000.00000 81 A52 0.00092 0.02117 0.000001000.00000 82 A53 -0.02276 0.06435 0.000001000.00000 83 A54 -0.02723 0.03530 0.000001000.00000 84 A55 -0.01662 -0.17140 0.000001000.00000 85 A56 -0.02184 0.08552 0.000001000.00000 86 A57 -0.08008 -0.07698 0.000001000.00000 87 A58 0.00558 0.24317 0.000001000.00000 88 A59 0.05767 0.23611 0.000001000.00000 89 D1 0.02493 0.00824 0.000001000.00000 90 D2 0.00013 0.01983 0.000001000.00000 91 D3 -0.16109 -0.00507 0.000001000.00000 92 D4 -0.08914 -0.03908 0.000001000.00000 93 D5 -0.02684 -0.03755 0.000001000.00000 94 D6 -0.13436 -0.01907 0.000001000.00000 95 D7 -0.06242 -0.05309 0.000001000.00000 96 D8 -0.00012 -0.05156 0.000001000.00000 97 D9 0.01984 0.00871 0.000001000.00000 98 D10 -0.00290 0.03209 0.000001000.00000 99 D11 0.18153 0.04043 0.000001000.00000 100 D12 -0.02767 -0.05121 0.000001000.00000 101 D13 0.05241 0.02577 0.000001000.00000 102 D14 0.21235 0.00797 0.000001000.00000 103 D15 0.00314 -0.08367 0.000001000.00000 104 D16 0.08323 -0.00668 0.000001000.00000 105 D17 -0.01431 -0.01344 0.000001000.00000 106 D18 -0.01382 -0.00633 0.000001000.00000 107 D19 0.11781 -0.00861 0.000001000.00000 108 D20 0.09677 -0.01590 0.000001000.00000 109 D21 -0.02059 0.01308 0.000001000.00000 110 D22 -0.02010 0.02019 0.000001000.00000 111 D23 0.11153 0.01791 0.000001000.00000 112 D24 0.09049 0.01062 0.000001000.00000 113 D25 0.00249 0.02137 0.000001000.00000 114 D26 -0.00709 0.03189 0.000001000.00000 115 D27 0.00849 -0.00477 0.000001000.00000 116 D28 -0.00110 0.00574 0.000001000.00000 117 D29 -0.01483 0.02189 0.000001000.00000 118 D30 -0.00589 0.01802 0.000001000.00000 119 D31 -0.00458 0.01854 0.000001000.00000 120 D32 0.00620 0.02992 0.000001000.00000 121 D33 0.01514 0.02605 0.000001000.00000 122 D34 0.01645 0.02657 0.000001000.00000 123 D35 0.04137 0.04285 0.000001000.00000 124 D36 0.05031 0.03898 0.000001000.00000 125 D37 0.05163 0.03950 0.000001000.00000 126 D38 0.04707 0.06531 0.000001000.00000 127 D39 0.05600 0.06144 0.000001000.00000 128 D40 0.05732 0.06196 0.000001000.00000 129 D41 0.05926 -0.05871 0.000001000.00000 130 D42 0.00979 -0.02528 0.000001000.00000 131 D43 -0.07570 -0.02306 0.000001000.00000 132 D44 0.12825 -0.05204 0.000001000.00000 133 D45 0.07878 -0.01862 0.000001000.00000 134 D46 -0.00671 -0.01640 0.000001000.00000 135 D47 0.06575 -0.06242 0.000001000.00000 136 D48 0.01628 -0.02899 0.000001000.00000 137 D49 -0.06922 -0.02677 0.000001000.00000 138 D50 0.04795 -0.01533 0.000001000.00000 139 D51 -0.01910 -0.04316 0.000001000.00000 140 D52 -0.00624 0.00342 0.000001000.00000 141 D53 0.00305 -0.00678 0.000001000.00000 142 D54 -0.00378 -0.03271 0.000001000.00000 143 D55 0.00551 -0.04291 0.000001000.00000 144 D56 -0.06336 -0.04451 0.000001000.00000 145 D57 -0.05407 -0.05471 0.000001000.00000 146 D58 -0.05688 -0.11728 0.000001000.00000 147 D59 -0.04759 -0.12748 0.000001000.00000 148 D60 -0.01845 0.03502 0.000001000.00000 149 D61 -0.01660 0.03951 0.000001000.00000 150 D62 -0.01711 0.05098 0.000001000.00000 151 D63 -0.00871 0.01379 0.000001000.00000 152 D64 -0.00686 0.01828 0.000001000.00000 153 D65 -0.00737 0.02975 0.000001000.00000 154 D66 -0.09596 0.02851 0.000001000.00000 155 D67 -0.09411 0.03299 0.000001000.00000 156 D68 -0.09462 0.04446 0.000001000.00000 157 D69 -0.12744 0.08791 0.000001000.00000 158 D70 -0.12558 0.09239 0.000001000.00000 159 D71 -0.12609 0.10386 0.000001000.00000 160 D72 -0.15341 -0.06636 0.000001000.00000 161 D73 0.03561 0.01336 0.000001000.00000 162 D74 0.11069 0.03670 0.000001000.00000 163 D75 -0.20242 -0.11627 0.000001000.00000 164 D76 -0.01341 -0.03655 0.000001000.00000 165 D77 0.06167 -0.01321 0.000001000.00000 166 D78 -0.12437 -0.09827 0.000001000.00000 167 D79 0.06465 -0.01856 0.000001000.00000 168 D80 0.13973 0.00479 0.000001000.00000 169 D81 0.07003 0.05644 0.000001000.00000 170 D82 0.10476 -0.00227 0.000001000.00000 171 D83 0.03146 -0.03878 0.000001000.00000 172 D84 0.01525 -0.03836 0.000001000.00000 173 D85 0.01296 -0.04001 0.000001000.00000 174 D86 0.02118 -0.02215 0.000001000.00000 175 D87 0.00497 -0.02172 0.000001000.00000 176 D88 0.00268 -0.02337 0.000001000.00000 177 D89 0.01556 -0.02067 0.000001000.00000 178 D90 -0.00065 -0.02025 0.000001000.00000 179 D91 -0.00294 -0.02190 0.000001000.00000 180 D92 0.04712 0.05223 0.000001000.00000 181 D93 0.05283 0.05008 0.000001000.00000 182 D94 -0.00142 0.10199 0.000001000.00000 183 D95 -0.11716 -0.00583 0.000001000.00000 184 D96 0.14824 0.11544 0.000001000.00000 185 D97 0.03250 0.00762 0.000001000.00000 186 D98 -0.15092 -0.00456 0.000001000.00000 187 D99 -0.17033 -0.03600 0.000001000.00000 188 D100 0.06629 0.11562 0.000001000.00000 189 D101 0.06714 0.11921 0.000001000.00000 190 D102 -0.02952 -0.07036 0.000001000.00000 191 D103 -0.06368 -0.13864 0.000001000.00000 192 D104 -0.02589 -0.05389 0.000001000.00000 193 D105 -0.06005 -0.12218 0.000001000.00000 194 D106 -0.17000 -0.09572 0.000001000.00000 195 D107 -0.19368 0.62822 0.000001000.00000 RFO step: Lambda0=3.375937117D-03 Lambda=-4.04300787D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05659871 RMS(Int)= 0.02309600 Iteration 2 RMS(Cart)= 0.00558663 RMS(Int)= 0.00647428 Iteration 3 RMS(Cart)= 0.00175486 RMS(Int)= 0.00157316 Iteration 4 RMS(Cart)= 0.00001248 RMS(Int)= 0.00157296 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00157296 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26330 0.00012 0.00000 0.00532 0.00532 2.26862 R2 2.25635 0.00019 0.00000 0.00349 0.00349 2.25984 R3 2.58315 0.00045 0.00000 0.00565 0.00589 2.58904 R4 2.86618 0.00121 0.00000 -0.00732 -0.00721 2.85897 R5 2.79207 0.00123 0.00000 0.00581 0.00586 2.79794 R6 2.64616 0.00360 0.00000 -0.00214 -0.00236 2.64380 R7 2.86576 0.00011 0.00000 0.01917 0.01916 2.88492 R8 2.53025 -0.00003 0.00000 0.01608 0.01649 2.54673 R9 2.02747 0.00000 0.00000 -0.00021 -0.00021 2.02726 R10 2.05011 -0.00260 0.00000 -0.01909 -0.01842 2.03169 R11 2.90504 0.00130 0.00000 0.00850 0.00859 2.91363 R12 2.88628 0.00071 0.00000 -0.00550 -0.00359 2.88268 R13 3.99947 0.00083 0.00000 0.05851 0.05861 4.05808 R14 2.70868 -0.00064 0.00000 -0.01168 -0.01116 2.69751 R15 2.01836 0.00588 0.00000 0.04323 0.04260 2.06095 R16 2.86068 0.00015 0.00000 -0.00630 -0.00623 2.85445 R17 4.59979 0.00245 0.00000 0.01315 0.01254 4.61233 R18 2.84637 0.00378 0.00000 -0.00622 -0.00583 2.84054 R19 2.02364 0.00001 0.00000 0.00018 0.00018 2.02382 R20 3.50628 0.00357 0.00000 -0.01883 -0.01866 3.48762 R21 4.80998 0.00002 0.00000 0.10327 0.10199 4.91197 R22 2.03694 0.00018 0.00000 -0.00126 -0.00126 2.03568 R23 2.05900 0.00021 0.00000 0.00133 0.00133 2.06032 R24 2.94093 0.00117 0.00000 0.00925 0.00944 2.95037 R25 2.03994 -0.00027 0.00000 -0.00198 -0.00198 2.03797 R26 2.04528 0.00003 0.00000 -0.00218 -0.00218 2.04311 R27 2.08703 -0.00223 0.00000 -0.01898 -0.02011 2.06692 R28 2.82610 -0.00020 0.00000 -0.00792 -0.00818 2.81791 R29 2.10056 0.00194 0.00000 -0.00752 -0.00724 2.09332 A1 2.18094 0.00003 0.00000 -0.00045 -0.00065 2.18029 A2 2.26074 -0.00078 0.00000 -0.00318 -0.00339 2.25735 A3 1.84053 0.00077 0.00000 0.00516 0.00496 1.84549 A4 2.07417 0.00005 0.00000 0.00157 0.00193 2.07610 A5 2.43213 -0.00103 0.00000 0.00355 0.00394 2.43607 A6 1.77244 0.00102 0.00000 -0.00447 -0.00527 1.76718 A7 1.93964 -0.00088 0.00000 -0.00348 -0.00392 1.93571 A8 2.07942 0.00042 0.00000 0.01305 0.01226 2.09168 A9 2.09028 -0.00034 0.00000 -0.00891 -0.00859 2.08169 A10 2.10775 -0.00011 0.00000 -0.00561 -0.00522 2.10253 A11 1.93081 0.00054 0.00000 0.02222 0.02228 1.95309 A12 1.92475 -0.00087 0.00000 0.00720 0.00631 1.93107 A13 1.79088 0.00021 0.00000 0.00706 0.00731 1.79818 A14 1.39902 0.00080 0.00000 0.01561 0.01699 1.41601 A15 1.94503 0.00018 0.00000 -0.00586 -0.00599 1.93904 A16 1.92460 -0.00036 0.00000 0.00322 0.00301 1.92761 A17 1.94233 0.00030 0.00000 -0.03250 -0.03241 1.90992 A18 2.42664 -0.00079 0.00000 -0.05736 -0.05792 2.36872 A19 2.11348 -0.00027 0.00000 0.03178 0.03110 2.14457 A20 2.04159 0.00127 0.00000 0.00606 0.00544 2.04704 A21 1.75626 -0.00030 0.00000 0.00761 0.00734 1.76360 A22 1.90966 -0.00003 0.00000 -0.01998 -0.01945 1.89021 A23 2.02428 -0.00050 0.00000 -0.02040 -0.01979 2.00449 A24 1.89941 -0.00057 0.00000 -0.03987 -0.04025 1.85916 A25 1.46341 0.00008 0.00000 -0.00857 -0.00810 1.45531 A26 1.64065 0.00069 0.00000 0.00419 0.00360 1.64425 A27 2.04760 -0.00015 0.00000 -0.01323 -0.01353 2.03407 A28 2.14505 -0.00008 0.00000 0.00498 0.00513 2.15018 A29 2.09039 0.00023 0.00000 0.00822 0.00838 2.09877 A30 1.91197 0.00044 0.00000 0.01082 0.01139 1.92336 A31 1.81232 0.00043 0.00000 -0.00438 -0.00395 1.80837 A32 1.99383 -0.00158 0.00000 -0.01280 -0.01490 1.97893 A33 1.89093 -0.00051 0.00000 0.00323 0.00299 1.89391 A34 1.92692 0.00076 0.00000 0.01564 0.01688 1.94380 A35 1.92252 0.00046 0.00000 -0.01320 -0.01343 1.90910 A36 1.94655 0.00107 0.00000 0.02186 0.01972 1.96627 A37 1.89553 -0.00072 0.00000 -0.02161 -0.02085 1.87468 A38 1.90731 0.00033 0.00000 0.01045 0.01100 1.91830 A39 1.90299 -0.00014 0.00000 -0.00390 -0.00280 1.90019 A40 1.91992 -0.00082 0.00000 -0.01011 -0.01004 1.90988 A41 1.89055 0.00027 0.00000 0.00263 0.00229 1.89284 A42 2.09244 -0.00031 0.00000 -0.01273 -0.01403 2.07841 A43 1.81945 -0.00084 0.00000 0.01900 0.01788 1.83733 A44 1.69527 0.00100 0.00000 -0.00568 -0.00619 1.68908 A45 1.84907 0.00126 0.00000 0.05312 0.05389 1.90297 A46 2.01915 -0.00089 0.00000 -0.04827 -0.04926 1.96989 A47 3.51471 0.00015 0.00000 0.01332 0.01169 3.52641 A48 2.03554 -0.00027 0.00000 -0.00293 -0.00250 2.03303 A49 0.76690 -0.00031 0.00000 -0.03056 -0.03063 0.73627 A50 0.99940 -0.00102 0.00000 -0.05330 -0.05300 0.94640 A51 2.61745 0.00139 0.00000 -0.01915 -0.02150 2.59596 A52 1.89313 -0.00113 0.00000 0.02373 0.02413 1.91727 A53 2.18252 -0.00069 0.00000 -0.01557 -0.01222 2.17031 A54 1.64183 0.00031 0.00000 0.02539 0.02553 1.66736 A55 0.44183 0.00197 0.00000 -0.01663 -0.01615 0.42568 A56 4.07565 -0.00182 0.00000 0.00816 0.01192 4.08757 A57 2.50474 0.00039 0.00000 -0.01563 -0.01211 2.49264 A58 2.37873 -0.00322 0.00000 0.02878 0.02797 2.40669 A59 2.97164 -0.00182 0.00000 0.01363 -0.00354 2.96810 D1 -2.86127 0.00022 0.00000 0.07224 0.07279 -2.78848 D2 0.32397 -0.00029 0.00000 0.03810 0.03853 0.36249 D3 0.40776 -0.00004 0.00000 0.03126 0.03158 0.43934 D4 -1.65553 -0.00083 0.00000 -0.04510 -0.04479 -1.70032 D5 2.59212 -0.00056 0.00000 -0.04217 -0.04228 2.54984 D6 -2.78022 0.00054 0.00000 0.06765 0.06802 -2.71220 D7 1.43968 -0.00025 0.00000 -0.00872 -0.00835 1.43133 D8 -0.59585 0.00002 0.00000 -0.00579 -0.00585 -0.60170 D9 -3.10459 -0.00011 0.00000 -0.04727 -0.04757 3.13102 D10 0.11907 -0.00041 0.00000 -0.05342 -0.05354 0.06553 D11 0.33646 -0.00045 0.00000 -0.06605 -0.06395 0.27251 D12 2.72159 0.00048 0.00000 0.03547 0.03609 2.75768 D13 0.21685 0.00009 0.00000 0.05110 0.04819 0.26504 D14 -2.91559 0.00008 0.00000 -0.05813 -0.05627 -2.97186 D15 -0.53047 0.00102 0.00000 0.04339 0.04377 -0.48670 D16 -3.03521 0.00063 0.00000 0.05902 0.05587 -2.97933 D17 3.05400 -0.00030 0.00000 -0.02282 -0.02343 3.03057 D18 0.89423 -0.00029 0.00000 -0.03584 -0.03618 0.85805 D19 -1.17639 -0.00036 0.00000 -0.00527 -0.00541 -1.18180 D20 -1.52910 0.00041 0.00000 0.01917 0.01902 -1.51008 D21 -0.20154 -0.00062 0.00000 -0.03778 -0.03820 -0.23974 D22 -2.36131 -0.00062 0.00000 -0.05080 -0.05095 -2.41226 D23 1.85126 -0.00068 0.00000 -0.02024 -0.02018 1.83108 D24 1.49855 0.00008 0.00000 0.00421 0.00424 1.50280 D25 -0.16733 -0.00051 0.00000 -0.01251 -0.01257 -0.17989 D26 2.95586 -0.00092 0.00000 -0.01390 -0.01396 2.94190 D27 3.08939 -0.00016 0.00000 0.00281 0.00259 3.09198 D28 -0.07062 -0.00057 0.00000 0.00142 0.00120 -0.06942 D29 -0.77862 0.00011 0.00000 0.10203 0.10249 -0.67613 D30 -2.87615 0.00010 0.00000 0.10743 0.10762 -2.76853 D31 1.34793 0.00000 0.00000 0.11077 0.11074 1.45867 D32 -2.93013 -0.00009 0.00000 0.07252 0.07349 -2.85664 D33 1.25553 -0.00010 0.00000 0.07792 0.07862 1.33415 D34 -0.80358 -0.00020 0.00000 0.08126 0.08174 -0.72184 D35 1.19689 0.00003 0.00000 0.09631 0.09659 1.29349 D36 -0.90064 0.00001 0.00000 0.10171 0.10172 -0.79891 D37 -2.95975 -0.00008 0.00000 0.10505 0.10484 -2.85490 D38 0.94038 -0.00008 0.00000 0.10482 0.10516 1.04554 D39 -1.15715 -0.00009 0.00000 0.11022 0.11029 -1.04686 D40 3.06693 -0.00018 0.00000 0.11356 0.11341 -3.10284 D41 -2.79361 0.00057 0.00000 -0.03630 -0.03614 -2.82975 D42 -0.74549 0.00028 0.00000 0.02291 0.02252 -0.72297 D43 1.46833 0.00018 0.00000 0.02409 0.02329 1.49162 D44 -0.73641 0.00114 0.00000 -0.00538 -0.00483 -0.74124 D45 1.31171 0.00085 0.00000 0.05383 0.05383 1.36554 D46 -2.75765 0.00076 0.00000 0.05501 0.05459 -2.70306 D47 1.43136 0.00133 0.00000 -0.03372 -0.03271 1.39865 D48 -2.80371 0.00104 0.00000 0.02549 0.02595 -2.77776 D49 -0.58989 0.00094 0.00000 0.02667 0.02672 -0.56317 D50 2.40487 0.00044 0.00000 0.02640 0.02599 2.43087 D51 0.49058 0.00102 0.00000 0.01022 0.01082 0.50140 D52 3.00118 -0.00125 0.00000 -0.05321 -0.05394 2.94724 D53 -0.12260 -0.00085 0.00000 -0.05184 -0.05256 -0.17517 D54 -0.63322 -0.00027 0.00000 -0.02066 -0.02036 -0.65358 D55 2.52618 0.00013 0.00000 -0.01928 -0.01898 2.50720 D56 0.91070 -0.00012 0.00000 -0.02550 -0.02489 0.88582 D57 -2.21308 0.00029 0.00000 -0.02412 -0.02351 -2.23659 D58 1.20311 0.00119 0.00000 -0.02490 -0.02537 1.17774 D59 -1.92067 0.00160 0.00000 -0.02353 -0.02400 -1.94467 D60 2.82972 0.00000 0.00000 0.11185 0.11167 2.94140 D61 -1.43664 -0.00017 0.00000 0.11811 0.11814 -1.31850 D62 0.65778 -0.00018 0.00000 0.09208 0.09146 0.74924 D63 -0.77940 0.00096 0.00000 0.15715 0.15647 -0.62293 D64 1.23742 0.00079 0.00000 0.16341 0.16294 1.40036 D65 -2.95135 0.00078 0.00000 0.13739 0.13626 -2.81509 D66 1.10508 0.00034 0.00000 0.10776 0.10765 1.21273 D67 3.12190 0.00017 0.00000 0.11403 0.11412 -3.04716 D68 -1.06686 0.00016 0.00000 0.08800 0.08744 -0.97943 D69 0.83700 -0.00076 0.00000 0.13076 0.13053 0.96753 D70 2.85382 -0.00093 0.00000 0.13702 0.13700 2.99082 D71 -1.33494 -0.00094 0.00000 0.11099 0.11032 -1.22463 D72 1.87273 0.00092 0.00000 0.14059 0.13897 2.01171 D73 -0.55778 0.00041 0.00000 0.04266 0.04259 -0.51519 D74 2.10323 -0.00102 0.00000 -0.07733 -0.07659 2.02664 D75 -0.36569 0.00170 0.00000 0.11915 0.11887 -0.24682 D76 -2.79620 0.00119 0.00000 0.02122 0.02248 -2.77372 D77 -0.13519 -0.00023 0.00000 -0.09877 -0.09670 -0.23189 D78 -2.37964 0.00223 0.00000 0.14522 0.14302 -2.23662 D79 1.47303 0.00172 0.00000 0.04729 0.04664 1.51967 D80 -2.14914 0.00030 0.00000 -0.07270 -0.07254 -2.22169 D81 -1.11488 -0.00132 0.00000 -0.07565 -0.07467 -1.18955 D82 0.98737 0.00038 0.00000 -0.07286 -0.07267 0.91470 D83 0.07496 0.00054 0.00000 -0.11623 -0.11646 -0.04150 D84 2.16810 0.00022 0.00000 -0.13199 -0.13200 2.03610 D85 -2.04428 -0.00002 0.00000 -0.13712 -0.13675 -2.18103 D86 -2.08899 0.00054 0.00000 -0.13341 -0.13371 -2.22270 D87 0.00415 0.00022 0.00000 -0.14917 -0.14925 -0.14510 D88 2.07496 -0.00002 0.00000 -0.15430 -0.15400 1.92095 D89 2.10653 0.00041 0.00000 -0.13892 -0.13944 1.96709 D90 -2.08352 0.00009 0.00000 -0.15468 -0.15497 -2.23849 D91 -0.01271 -0.00016 0.00000 -0.15981 -0.15973 -0.17244 D92 2.22336 -0.00015 0.00000 0.02418 0.02539 2.24875 D93 1.74597 -0.00001 0.00000 0.01562 0.01613 1.76209 D94 0.70414 -0.00139 0.00000 -0.02282 -0.02305 0.68110 D95 -2.78902 -0.00015 0.00000 0.00382 0.00469 -2.78433 D96 2.94044 -0.00154 0.00000 -0.06845 -0.06812 2.87232 D97 -0.55272 -0.00030 0.00000 -0.04180 -0.04039 -0.59310 D98 -2.61359 0.00037 0.00000 0.03306 0.03413 -2.57947 D99 -2.77801 -0.00015 0.00000 0.02783 0.02777 -2.75024 D100 2.65241 -0.00123 0.00000 -0.02551 -0.02473 2.62769 D101 2.40228 -0.00103 0.00000 -0.02401 -0.02355 2.37873 D102 -0.83632 0.00153 0.00000 -0.01450 -0.01493 -0.85125 D103 -1.27049 0.00059 0.00000 -0.05058 -0.05444 -1.32493 D104 -0.92679 0.00158 0.00000 -0.01398 -0.01492 -0.94170 D105 -1.36095 0.00064 0.00000 -0.05006 -0.05443 -1.41538 D106 3.00147 0.00157 0.00000 0.12785 0.13074 3.13220 D107 -2.83260 -0.00173 0.00000 0.53557 0.53613 -2.29647 Item Value Threshold Converged? Maximum Force 0.005877 0.000450 NO RMS Force 0.001043 0.000300 NO Maximum Displacement 0.338176 0.001800 NO RMS Displacement 0.057432 0.001200 NO Predicted change in Energy=-1.564259D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.290332 1.242946 -0.707069 2 8 0 0.731070 5.594697 -0.029964 3 6 0 0.893292 4.476047 -0.420315 4 6 0 0.458655 2.174303 -0.593968 5 8 0 -0.100828 3.544878 -0.567682 6 6 0 4.514104 3.696525 -1.298738 7 6 0 3.503776 4.289445 -0.319815 8 6 0 4.109796 1.601466 -0.288543 9 6 0 4.708363 2.363468 -1.336743 10 1 0 4.973081 4.334135 -2.029256 11 1 0 5.262673 1.873534 -2.111118 12 1 0 4.048010 0.512802 -0.309054 13 1 0 3.529445 5.364263 -0.318854 14 6 0 4.100918 2.211822 1.093133 15 1 0 3.456680 1.646283 1.745483 16 1 0 5.129763 2.091656 1.433340 17 6 0 3.727072 3.727664 1.098552 18 1 0 2.807016 3.858096 1.645845 19 1 0 4.504917 4.288115 1.598322 20 6 0 2.167618 3.788864 -0.859351 21 1 0 2.173435 3.862611 -1.950615 22 6 0 1.814574 2.428442 -0.361136 23 1 0 2.616768 1.669578 -0.448826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.521004 0.000000 3 C 3.454872 1.195855 0.000000 4 C 1.200500 3.477270 2.348849 0.000000 5 O 2.313922 2.276610 1.370061 1.480604 0.000000 6 C 5.427037 4.418619 3.806515 4.388681 4.674937 7 C 4.881228 3.078246 2.619074 3.717761 3.689036 8 C 4.434504 5.237227 4.315840 3.708403 4.645871 9 C 5.161299 5.288418 4.456186 4.318276 5.011536 10 H 6.245570 4.856011 4.387882 5.206243 5.338883 11 H 5.762365 6.222032 5.359419 5.046859 5.826038 12 H 4.417322 6.075002 5.066748 3.965505 5.145214 13 H 5.632643 2.822669 2.783617 4.436359 4.068287 14 C 4.843813 4.905208 4.207862 4.014199 4.710627 15 H 4.496420 5.115774 4.389670 3.839269 4.648790 16 H 5.888895 5.810427 5.202792 5.092745 5.785760 17 C 5.057037 3.706129 3.301112 3.995010 4.178823 18 H 4.687087 3.183344 2.883266 3.656053 3.667882 19 H 6.130440 4.312817 4.141744 5.064244 5.143622 20 C 3.542091 2.452058 1.512904 2.365964 2.300097 21 H 3.805154 2.961324 2.087316 2.762489 2.680621 22 C 2.440431 3.362860 2.246096 1.399040 2.226624 23 H 2.949565 4.374685 3.293547 2.221096 3.303968 6 7 8 9 10 6 C 0.000000 7 C 1.526633 0.000000 8 C 2.360769 2.755625 0.000000 9 C 1.347672 2.488887 1.427463 0.000000 10 H 1.072782 2.254560 3.353031 2.105511 0.000000 11 H 2.131575 3.484123 2.173689 1.070959 2.478936 12 H 3.366424 3.815670 1.090609 2.217471 4.291554 13 H 2.170501 1.075125 3.807409 3.380934 2.463884 14 C 2.845367 2.582541 1.510510 2.509239 3.874815 15 H 3.819545 3.354695 2.136781 3.403114 4.875723 16 H 3.227831 3.247717 2.060462 2.815106 4.128297 17 C 2.523369 1.541825 2.567338 2.958821 3.421042 18 H 3.407467 2.129638 3.245223 3.839904 4.292414 19 H 2.956860 2.163685 3.306730 3.515716 3.657952 20 C 2.389055 1.525451 2.980366 2.952124 3.088142 21 H 2.435417 2.147442 3.409509 3.008342 2.840165 22 C 3.126435 2.513652 2.440738 3.054512 4.048512 23 H 2.903575 2.768959 1.503150 2.375847 3.892278 11 12 13 14 15 11 H 0.000000 12 H 2.564066 0.000000 13 H 4.289695 4.879106 0.000000 14 C 3.425104 2.203542 3.501167 0.000000 15 H 4.264578 2.419829 4.253253 1.077237 0.000000 16 H 3.553650 2.588225 4.042420 1.090277 1.759261 17 C 4.012213 3.524158 2.174064 1.561271 2.196310 18 H 4.907496 4.068499 2.578854 2.165616 2.307403 19 H 4.490473 4.254390 2.405245 2.174724 2.846003 20 C 3.848996 3.817235 2.151416 3.168107 3.610747 21 H 3.677713 4.174922 2.599301 3.962915 4.496662 22 C 3.906372 2.942894 3.400237 2.718306 2.783187 23 H 3.131393 1.845567 3.807961 2.207797 2.349678 16 17 18 19 20 16 H 0.000000 17 C 2.180859 0.000000 18 H 2.925854 1.078446 0.000000 19 H 2.289560 1.081165 1.752153 0.000000 20 C 4.112329 2.503803 2.586433 3.428173 0.000000 21 H 4.829835 3.424824 3.651845 4.267530 1.093768 22 C 3.784712 2.734285 2.656468 3.812585 1.491176 23 H 3.167940 2.804081 3.035367 3.822650 2.204913 21 22 23 21 H 0.000000 22 C 2.170729 0.000000 23 H 2.694681 1.107736 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.400224 2.246625 0.037842 2 8 0 -1.893297 -2.238036 -0.227336 3 6 0 -1.616479 -1.117822 0.086610 4 6 0 -1.768560 1.225828 0.051045 5 8 0 -2.493013 -0.064852 0.089786 6 6 0 2.011819 -0.706884 1.161847 7 6 0 0.997925 -1.255348 0.160942 8 6 0 1.937488 1.327889 -0.032893 9 6 0 2.369213 0.591550 1.111253 10 1 0 2.340725 -1.330470 1.970440 11 1 0 2.931388 1.075505 1.883717 12 1 0 2.011760 2.413857 -0.100605 13 1 0 0.888414 -2.321618 0.244421 14 6 0 1.938033 0.607605 -1.360610 15 1 0 1.411779 1.188813 -2.099320 16 1 0 2.992986 0.573922 -1.633818 17 6 0 1.377842 -0.847278 -1.276544 18 1 0 0.484548 -0.912384 -1.877238 19 1 0 2.108724 -1.537601 -1.674266 20 6 0 -0.295754 -0.553800 0.562471 21 1 0 -0.367171 -0.534524 1.653735 22 6 0 -0.443453 0.791778 -0.062998 23 1 0 0.440670 1.453490 0.023857 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2895096 0.7243245 0.5704288 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 804.9770641525 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 4.02D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\final project\Dielsalder_react_prod_ENDO_Qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999756 -0.018376 -0.006949 0.010056 Ang= -2.53 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.509339468 A.U. after 15 cycles NFock= 15 Conv=0.10D-07 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.002171738 0.002656119 0.000341156 2 8 0.000543145 -0.001799519 -0.001443214 3 6 -0.004993245 0.002262494 0.001039603 4 6 -0.000384366 -0.000022095 0.004152829 5 8 -0.001120125 0.003867415 0.000465930 6 6 -0.001301045 -0.002874764 0.002619228 7 6 0.004911128 -0.003836377 -0.002539862 8 6 0.003457246 -0.009544305 0.013487896 9 6 -0.000991343 0.009290194 0.001452606 10 1 -0.000400323 -0.000078789 -0.000828336 11 1 -0.001818251 0.000408950 -0.000900038 12 1 0.005192966 0.010115308 -0.006232772 13 1 0.002122745 0.003977679 -0.000221407 14 6 0.002538868 0.003233066 0.000343994 15 1 -0.000915864 0.000991173 -0.000304220 16 1 -0.000510208 -0.001127380 0.000891813 17 6 0.001656735 -0.000135538 0.002160583 18 1 0.000929433 -0.000490515 0.001012299 19 1 0.001288575 0.000336400 -0.000533364 20 6 -0.002315254 -0.005113217 0.000616212 21 1 0.001383860 0.000408752 -0.002404412 22 6 0.000469378 -0.001425890 -0.009392199 23 1 -0.011915792 -0.011099161 -0.003784325 ------------------------------------------------------------------- Cartesian Forces: Max 0.013487896 RMS 0.004091651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006665030 RMS 0.001437992 Search for a saddle point. Step number 44 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 43 44 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.00733 -0.00122 0.00375 0.00657 0.00799 Eigenvalues --- 0.01038 0.01232 0.01475 0.01715 0.01938 Eigenvalues --- 0.02178 0.02467 0.02582 0.02973 0.03122 Eigenvalues --- 0.03299 0.03522 0.03762 0.03944 0.04038 Eigenvalues --- 0.04136 0.04402 0.04974 0.05494 0.06288 Eigenvalues --- 0.06311 0.07656 0.07976 0.07988 0.08692 Eigenvalues --- 0.10592 0.11916 0.12077 0.12335 0.12800 Eigenvalues --- 0.13908 0.14568 0.15416 0.16875 0.18194 Eigenvalues --- 0.21079 0.22235 0.23233 0.23572 0.24364 Eigenvalues --- 0.24818 0.25307 0.27078 0.28174 0.29322 Eigenvalues --- 0.29644 0.30022 0.30707 0.30796 0.31693 Eigenvalues --- 0.33408 0.34604 0.35593 0.35644 0.43524 Eigenvalues --- 0.55108 0.85485 0.868591000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D107 R18 D78 A58 D75 1 0.59419 -0.24495 -0.20266 0.19638 -0.18314 A59 D72 D106 D96 D103 1 0.17125 -0.17115 -0.16379 0.14079 -0.13808 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00146 -0.00186 -0.00708 -0.00733 2 R2 -0.00189 -0.00313 -0.00038 -0.00122 3 R3 0.00216 0.03513 0.00000 0.00375 4 R4 0.00602 -0.01661 0.00300 0.00657 5 R5 0.02306 -0.02621 -0.00189 0.00799 6 R6 -0.00114 0.01618 0.00081 0.01038 7 R7 0.00153 0.02738 0.00064 0.01232 8 R8 -0.00749 0.00961 -0.00053 0.01475 9 R9 -0.00180 -0.00146 0.00033 0.01715 10 R10 -0.02739 0.00289 0.00030 0.01938 11 R11 0.00449 -0.00966 -0.00069 0.02178 12 R12 -0.13019 -0.03535 -0.00006 0.02467 13 R13 -0.17924 -0.04000 0.00098 0.02582 14 R14 -0.01608 0.04042 0.00133 0.02973 15 R15 -0.02350 -0.00509 0.00176 0.03122 16 R16 -0.02994 0.02129 0.00091 0.03299 17 R17 -0.11646 -0.00693 -0.00303 0.03522 18 R18 -0.14406 -0.24495 -0.00042 0.03762 19 R19 -0.00196 0.00068 -0.00196 0.03944 20 R20 -0.19943 -0.04730 -0.00224 0.04038 21 R21 -0.04375 -0.06941 0.00152 0.04136 22 R22 -0.00370 0.00393 0.00102 0.04402 23 R23 -0.00255 -0.00548 0.00022 0.04974 24 R24 -0.02411 0.00054 -0.00390 0.05494 25 R25 -0.00359 0.00117 -0.00222 0.06288 26 R26 -0.00337 -0.00139 0.00452 0.06311 27 R27 0.03267 -0.01721 -0.00009 0.07656 28 R28 -0.00319 -0.00456 0.00014 0.07976 29 R29 0.02284 0.06220 -0.00196 0.07988 30 A1 0.00943 -0.01270 -0.00094 0.08692 31 A2 -0.00362 0.03469 0.00067 0.10592 32 A3 -0.00557 -0.02225 -0.00261 0.11916 33 A4 0.00283 0.02275 0.00186 0.12077 34 A5 0.00078 0.00770 -0.00171 0.12335 35 A6 -0.00138 -0.03355 0.00118 0.12800 36 A7 -0.00289 0.00801 -0.00596 0.13908 37 A8 -0.00788 0.00365 -0.00456 0.14568 38 A9 0.00717 -0.00426 -0.00170 0.15416 39 A10 -0.00026 0.00472 0.00499 0.16875 40 A11 -0.02441 -0.01188 0.00599 0.18194 41 A12 0.00826 -0.01393 -0.00138 0.21079 42 A13 0.12619 0.01994 -0.00321 0.22235 43 A14 0.07661 0.02737 0.00277 0.23233 44 A15 0.01035 0.00137 0.00197 0.23572 45 A16 0.06152 -0.00653 0.00074 0.24364 46 A17 -0.17955 0.01262 0.00303 0.24818 47 A18 -0.14200 0.01896 -0.00396 0.25307 48 A19 -0.01265 -0.01013 -0.00120 0.27078 49 A20 0.05045 -0.02870 -0.00290 0.28174 50 A21 0.12143 0.00847 0.00057 0.29322 51 A22 0.15409 0.01053 -0.00025 0.29644 52 A23 -0.03164 0.02176 0.00079 0.30022 53 A24 -0.02490 0.03845 -0.00013 0.30707 54 A25 -0.12354 -0.01237 0.00077 0.30796 55 A26 -0.14807 -0.06161 -0.00032 0.31693 56 A27 -0.01578 -0.00196 0.00227 0.33408 57 A28 0.00608 0.00270 -0.00241 0.34604 58 A29 0.00953 -0.00062 0.00013 0.35593 59 A30 0.02254 -0.02236 0.00053 0.35644 60 A31 -0.00936 0.02009 -0.00353 0.43524 61 A32 -0.02466 0.01177 -0.00541 0.55108 62 A33 -0.00348 0.00362 0.00058 0.85485 63 A34 0.00226 -0.01610 -0.00396 0.86859 64 A35 0.01257 0.00577 0.000001000.00000 65 A36 0.01070 0.00188 0.000001000.00000 66 A37 -0.01676 0.00760 0.000001000.00000 67 A38 0.01128 -0.00708 0.000001000.00000 68 A39 -0.00285 0.00359 0.000001000.00000 69 A40 -0.00493 -0.00545 0.000001000.00000 70 A41 0.00204 -0.00024 0.000001000.00000 71 A42 0.08293 0.03035 0.000001000.00000 72 A43 -0.02331 -0.00962 0.000001000.00000 73 A44 0.00556 -0.02979 0.000001000.00000 74 A45 -0.06436 0.00269 0.000001000.00000 75 A46 0.06646 -0.00385 0.000001000.00000 76 A47 -0.01775 -0.03942 0.000001000.00000 77 A48 -0.07663 -0.00429 0.000001000.00000 78 A49 0.01922 -0.00302 0.000001000.00000 79 A50 -0.00304 0.01083 0.000001000.00000 80 A51 -0.03771 -0.08139 0.000001000.00000 81 A52 -0.00224 -0.01260 0.000001000.00000 82 A53 -0.02511 0.05654 0.000001000.00000 83 A54 -0.03491 0.02052 0.000001000.00000 84 A55 -0.01152 -0.13694 0.000001000.00000 85 A56 -0.02735 0.04394 0.000001000.00000 86 A57 -0.08758 -0.06642 0.000001000.00000 87 A58 -0.00005 0.19638 0.000001000.00000 88 A59 0.05464 0.17125 0.000001000.00000 89 D1 0.03011 -0.01234 0.000001000.00000 90 D2 0.00454 0.01449 0.000001000.00000 91 D3 -0.16134 -0.02981 0.000001000.00000 92 D4 -0.11259 -0.04599 0.000001000.00000 93 D5 -0.03596 -0.04170 0.000001000.00000 94 D6 -0.13414 -0.05862 0.000001000.00000 95 D7 -0.08538 -0.07481 0.000001000.00000 96 D8 -0.00876 -0.07051 0.000001000.00000 97 D9 0.02018 0.02732 0.000001000.00000 98 D10 -0.00186 0.05792 0.000001000.00000 99 D11 0.19363 0.12205 0.000001000.00000 100 D12 -0.03304 -0.07144 0.000001000.00000 101 D13 0.05454 -0.00502 0.000001000.00000 102 D14 0.22351 0.08103 0.000001000.00000 103 D15 -0.00316 -0.11246 0.000001000.00000 104 D16 0.08442 -0.04604 0.000001000.00000 105 D17 -0.01627 -0.00905 0.000001000.00000 106 D18 -0.01803 0.00828 0.000001000.00000 107 D19 0.11837 -0.01084 0.000001000.00000 108 D20 0.10504 -0.02034 0.000001000.00000 109 D21 -0.02478 0.02749 0.000001000.00000 110 D22 -0.02654 0.04482 0.000001000.00000 111 D23 0.10985 0.02570 0.000001000.00000 112 D24 0.09653 0.01620 0.000001000.00000 113 D25 0.00233 0.02967 0.000001000.00000 114 D26 -0.00741 0.03683 0.000001000.00000 115 D27 0.01040 -0.00664 0.000001000.00000 116 D28 0.00066 0.00052 0.000001000.00000 117 D29 -0.00446 -0.03549 0.000001000.00000 118 D30 0.00372 -0.04610 0.000001000.00000 119 D31 0.00476 -0.04631 0.000001000.00000 120 D32 0.01357 -0.01087 0.000001000.00000 121 D33 0.02175 -0.02147 0.000001000.00000 122 D34 0.02280 -0.02169 0.000001000.00000 123 D35 0.05110 -0.01211 0.000001000.00000 124 D36 0.05928 -0.02272 0.000001000.00000 125 D37 0.06032 -0.02293 0.000001000.00000 126 D38 0.04553 0.00131 0.000001000.00000 127 D39 0.05371 -0.00930 0.000001000.00000 128 D40 0.05475 -0.00951 0.000001000.00000 129 D41 0.05326 -0.03927 0.000001000.00000 130 D42 0.02745 -0.02784 0.000001000.00000 131 D43 -0.06254 -0.01734 0.000001000.00000 132 D44 0.12491 -0.04510 0.000001000.00000 133 D45 0.09910 -0.03367 0.000001000.00000 134 D46 0.00911 -0.02318 0.000001000.00000 135 D47 0.05834 -0.03925 0.000001000.00000 136 D48 0.03253 -0.02782 0.000001000.00000 137 D49 -0.05746 -0.01733 0.000001000.00000 138 D50 0.06220 -0.01951 0.000001000.00000 139 D51 0.00173 -0.03183 0.000001000.00000 140 D52 -0.00702 0.01014 0.000001000.00000 141 D53 0.00244 0.00317 0.000001000.00000 142 D54 0.00113 -0.02699 0.000001000.00000 143 D55 0.01059 -0.03396 0.000001000.00000 144 D56 -0.06867 -0.04191 0.000001000.00000 145 D57 -0.05920 -0.04888 0.000001000.00000 146 D58 -0.05994 -0.10958 0.000001000.00000 147 D59 -0.05047 -0.11655 0.000001000.00000 148 D60 -0.01499 -0.02870 0.000001000.00000 149 D61 -0.01384 -0.02395 0.000001000.00000 150 D62 -0.01713 0.00151 0.000001000.00000 151 D63 -0.00466 -0.06996 0.000001000.00000 152 D64 -0.00351 -0.06521 0.000001000.00000 153 D65 -0.00680 -0.03974 0.000001000.00000 154 D66 -0.08766 -0.03301 0.000001000.00000 155 D67 -0.08651 -0.02827 0.000001000.00000 156 D68 -0.08980 -0.00280 0.000001000.00000 157 D69 -0.12189 0.00413 0.000001000.00000 158 D70 -0.12074 0.00888 0.000001000.00000 159 D71 -0.12402 0.03435 0.000001000.00000 160 D72 -0.16016 -0.17115 0.000001000.00000 161 D73 0.04573 0.01077 0.000001000.00000 162 D74 0.11859 0.08686 0.000001000.00000 163 D75 -0.19928 -0.18314 0.000001000.00000 164 D76 0.00661 -0.00122 0.000001000.00000 165 D77 0.07947 0.07487 0.000001000.00000 166 D78 -0.13242 -0.20266 0.000001000.00000 167 D79 0.07347 -0.02074 0.000001000.00000 168 D80 0.14633 0.05535 0.000001000.00000 169 D81 0.07704 0.10168 0.000001000.00000 170 D82 0.11199 0.04700 0.000001000.00000 171 D83 0.02619 0.02607 0.000001000.00000 172 D84 0.01000 0.03913 0.000001000.00000 173 D85 0.00795 0.03779 0.000001000.00000 174 D86 0.01342 0.05976 0.000001000.00000 175 D87 -0.00277 0.07282 0.000001000.00000 176 D88 -0.00482 0.07147 0.000001000.00000 177 D89 0.00810 0.06164 0.000001000.00000 178 D90 -0.00809 0.07470 0.000001000.00000 179 D91 -0.01014 0.07335 0.000001000.00000 180 D92 0.04615 0.03266 0.000001000.00000 181 D93 0.04863 0.03098 0.000001000.00000 182 D94 0.00906 0.12486 0.000001000.00000 183 D95 -0.10941 -0.00511 0.000001000.00000 184 D96 0.13950 0.14079 0.000001000.00000 185 D97 0.02103 0.01083 0.000001000.00000 186 D98 -0.14274 -0.02130 0.000001000.00000 187 D99 -0.17457 -0.08999 0.000001000.00000 188 D100 0.05991 0.11699 0.000001000.00000 189 D101 0.05973 0.11910 0.000001000.00000 190 D102 -0.03459 -0.06729 0.000001000.00000 191 D103 -0.07119 -0.13808 0.000001000.00000 192 D104 -0.03352 -0.05657 0.000001000.00000 193 D105 -0.07012 -0.12735 0.000001000.00000 194 D106 -0.17562 -0.16379 0.000001000.00000 195 D107 -0.14294 0.59419 0.000001000.00000 RFO step: Lambda0=4.304767515D-03 Lambda=-3.96040028D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.953 Iteration 1 RMS(Cart)= 0.05698196 RMS(Int)= 0.01439511 Iteration 2 RMS(Cart)= 0.00705630 RMS(Int)= 0.00384467 Iteration 3 RMS(Cart)= 0.00014241 RMS(Int)= 0.00383476 Iteration 4 RMS(Cart)= 0.00000309 RMS(Int)= 0.00383476 Iteration 5 RMS(Cart)= 0.00000013 RMS(Int)= 0.00383476 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26862 -0.00345 0.00000 -0.00865 -0.00865 2.25997 R2 2.25984 -0.00223 0.00000 -0.00253 -0.00253 2.25731 R3 2.58904 -0.00220 0.00000 0.01076 0.00814 2.59718 R4 2.85897 0.00399 0.00000 -0.00200 -0.00103 2.85795 R5 2.79794 0.00261 0.00000 -0.01329 -0.01569 2.78225 R6 2.64380 -0.00111 0.00000 0.02751 0.02896 2.67276 R7 2.88492 -0.00534 0.00000 -0.00436 -0.00461 2.88031 R8 2.54673 -0.00667 0.00000 0.00716 0.00740 2.55413 R9 2.02726 0.00035 0.00000 0.00019 0.00019 2.02746 R10 2.03169 0.00255 0.00000 0.00862 0.00871 2.04040 R11 2.91363 0.00289 0.00000 -0.00129 -0.00306 2.91057 R12 2.88268 0.00407 0.00000 -0.01169 -0.01657 2.86612 R13 4.05808 0.00166 0.00000 -0.02818 -0.02823 4.02985 R14 2.69751 0.00158 0.00000 0.02039 0.02045 2.71796 R15 2.06095 -0.00403 0.00000 -0.02514 -0.03581 2.02515 R16 2.85445 0.00188 0.00000 0.00108 0.00212 2.85657 R17 4.61233 0.00305 0.00000 0.10239 0.09988 4.71221 R18 2.84054 0.00306 0.00000 0.00219 0.01520 2.85574 R19 2.02382 -0.00048 0.00000 0.00017 0.00017 2.02399 R20 3.48762 -0.00046 0.00000 0.06404 0.06572 3.55333 R21 4.91197 0.00208 0.00000 -0.01073 -0.01129 4.90068 R22 2.03568 -0.00016 0.00000 0.00323 0.00323 2.03892 R23 2.06032 -0.00008 0.00000 -0.00187 -0.00187 2.05846 R24 2.95037 -0.00063 0.00000 -0.00813 -0.00894 2.94143 R25 2.03797 -0.00034 0.00000 0.00095 0.00095 2.03891 R26 2.04311 0.00085 0.00000 0.00134 0.00134 2.04445 R27 2.06692 0.00090 0.00000 -0.00399 0.00064 2.06757 R28 2.81791 0.00068 0.00000 0.01196 0.01241 2.83033 R29 2.09332 -0.00024 0.00000 0.00484 0.00845 2.10177 A1 2.18029 0.00002 0.00000 -0.00181 -0.00208 2.17821 A2 2.25735 -0.00080 0.00000 0.01657 0.01636 2.27371 A3 1.84549 0.00078 0.00000 -0.01492 -0.01458 1.83091 A4 2.07610 -0.00087 0.00000 0.00624 0.00512 2.08122 A5 2.43607 -0.00094 0.00000 -0.00504 -0.00647 2.42960 A6 1.76718 0.00184 0.00000 -0.00338 -0.00105 1.76613 A7 1.93571 -0.00118 0.00000 0.00088 -0.00152 1.93419 A8 2.09168 0.00038 0.00000 -0.00643 -0.00680 2.08488 A9 2.08169 -0.00003 0.00000 0.00484 0.00496 2.08665 A10 2.10253 -0.00038 0.00000 0.00437 0.00441 2.10695 A11 1.95309 -0.00065 0.00000 -0.01795 -0.01749 1.93559 A12 1.93107 0.00026 0.00000 -0.02071 -0.01997 1.91110 A13 1.79818 -0.00045 0.00000 -0.00160 -0.00186 1.79632 A14 1.41601 -0.00089 0.00000 -0.01100 -0.01230 1.40371 A15 1.93904 -0.00025 0.00000 0.00434 0.00341 1.94245 A16 1.92761 -0.00024 0.00000 0.00842 0.00809 1.93570 A17 1.90992 0.00137 0.00000 0.02830 0.02777 1.93768 A18 2.36872 0.00167 0.00000 0.02455 0.02444 2.39316 A19 2.14457 -0.00001 0.00000 -0.02641 -0.03270 2.11187 A20 2.04704 -0.00210 0.00000 -0.00464 -0.00671 2.04033 A21 1.76360 -0.00181 0.00000 -0.01222 -0.01241 1.75119 A22 1.89021 -0.00210 0.00000 -0.01372 -0.01250 1.87771 A23 2.00449 0.00210 0.00000 0.04735 0.05433 2.05881 A24 1.85916 -0.00070 0.00000 0.00716 0.01079 1.86995 A25 1.45531 0.00285 0.00000 -0.02650 -0.02744 1.42787 A26 1.64425 0.00311 0.00000 -0.06420 -0.06175 1.58250 A27 2.03407 0.00210 0.00000 0.02137 0.02063 2.05469 A28 2.15018 -0.00148 0.00000 -0.01242 -0.01202 2.13816 A29 2.09877 -0.00063 0.00000 -0.00922 -0.00894 2.08983 A30 1.92336 0.00056 0.00000 -0.01682 -0.01693 1.90643 A31 1.80837 0.00021 0.00000 0.01498 0.01516 1.82353 A32 1.97893 -0.00075 0.00000 0.01301 0.01221 1.99114 A33 1.89391 -0.00022 0.00000 -0.00046 -0.00038 1.89354 A34 1.94380 -0.00004 0.00000 -0.02057 -0.01968 1.92411 A35 1.90910 0.00027 0.00000 0.01249 0.01160 1.92070 A36 1.96627 -0.00076 0.00000 0.00937 0.00583 1.97210 A37 1.87468 0.00126 0.00000 0.01384 0.01510 1.88977 A38 1.91830 -0.00038 0.00000 -0.01695 -0.01614 1.90216 A39 1.90019 -0.00077 0.00000 -0.00419 -0.00306 1.89713 A40 1.90988 0.00075 0.00000 -0.00282 -0.00196 1.90792 A41 1.89284 -0.00009 0.00000 0.00091 0.00039 1.89323 A42 2.07841 0.00028 0.00000 0.01730 0.01542 2.09383 A43 1.83733 0.00057 0.00000 -0.02012 -0.01946 1.81786 A44 1.68908 -0.00003 0.00000 -0.00604 -0.00642 1.68267 A45 1.90297 -0.00185 0.00000 -0.01079 -0.01021 1.89276 A46 1.96989 0.00106 0.00000 0.03860 0.03915 2.00904 A47 3.52641 0.00054 0.00000 -0.02617 -0.02588 3.50053 A48 2.03303 0.00037 0.00000 -0.03219 -0.03238 2.00065 A49 0.73627 0.00149 0.00000 0.00599 0.00426 0.74053 A50 0.94640 0.00170 0.00000 0.00813 0.00651 0.95291 A51 2.59596 0.00305 0.00000 -0.00800 -0.01796 2.57799 A52 1.91727 -0.00054 0.00000 -0.04251 -0.04802 1.86924 A53 2.17031 0.00307 0.00000 0.05851 0.04944 2.21975 A54 1.66736 -0.00175 0.00000 -0.02863 -0.02878 1.63858 A55 0.42568 -0.00002 0.00000 -0.06537 -0.05563 0.37006 A56 4.08757 0.00252 0.00000 0.01600 0.00142 4.08899 A57 2.49264 -0.00026 0.00000 -0.10561 -0.11312 2.37951 A58 2.40669 0.00042 0.00000 0.11094 0.09542 2.50211 A59 2.96810 -0.00018 0.00000 0.10366 0.09228 3.06039 D1 -2.78848 -0.00057 0.00000 -0.02089 -0.02224 -2.81071 D2 0.36249 -0.00057 0.00000 -0.00455 -0.00574 0.35676 D3 0.43934 -0.00084 0.00000 -0.08644 -0.08699 0.35234 D4 -1.70032 0.00096 0.00000 -0.06704 -0.06748 -1.76780 D5 2.54984 0.00059 0.00000 -0.03485 -0.03510 2.51474 D6 -2.71220 -0.00084 0.00000 -0.10391 -0.10490 -2.81710 D7 1.43133 0.00097 0.00000 -0.08451 -0.08539 1.34594 D8 -0.60170 0.00059 0.00000 -0.05233 -0.05301 -0.65471 D9 3.13102 0.00011 0.00000 0.03863 0.04054 -3.11162 D10 0.06553 -0.00014 0.00000 0.06053 0.06193 0.12746 D11 0.27251 -0.00060 0.00000 0.19228 0.18636 0.45887 D12 2.75768 0.00018 0.00000 -0.05986 -0.06000 2.69768 D13 0.26504 0.00044 0.00000 0.04575 0.05312 0.31816 D14 -2.97186 -0.00019 0.00000 0.16361 0.15878 -2.81308 D15 -0.48670 0.00059 0.00000 -0.08852 -0.08758 -0.57428 D16 -2.97933 0.00085 0.00000 0.01708 0.02554 -2.95379 D17 3.03057 0.00035 0.00000 -0.01842 -0.01850 3.01207 D18 0.85805 0.00095 0.00000 0.00454 0.00372 0.86177 D19 -1.18180 -0.00052 0.00000 -0.01808 -0.01840 -1.20020 D20 -1.51008 -0.00056 0.00000 -0.01445 -0.01522 -1.52530 D21 -0.23974 0.00002 0.00000 0.00637 0.00694 -0.23280 D22 -2.41226 0.00062 0.00000 0.02933 0.02917 -2.38310 D23 1.83108 -0.00084 0.00000 0.00671 0.00705 1.83813 D24 1.50280 -0.00089 0.00000 0.01034 0.01023 1.51303 D25 -0.17989 0.00022 0.00000 0.02724 0.02751 -0.15239 D26 2.94190 -0.00048 0.00000 0.01145 0.01316 2.95506 D27 3.09198 0.00053 0.00000 0.00213 0.00173 3.09371 D28 -0.06942 -0.00017 0.00000 -0.01366 -0.01262 -0.08204 D29 -0.67613 -0.00086 0.00000 -0.09357 -0.09205 -0.76818 D30 -2.76853 -0.00029 0.00000 -0.10316 -0.10200 -2.87053 D31 1.45867 -0.00070 0.00000 -0.10296 -0.10218 1.35649 D32 -2.85664 -0.00004 0.00000 -0.05827 -0.05777 -2.91441 D33 1.33415 0.00054 0.00000 -0.06786 -0.06773 1.26642 D34 -0.72184 0.00013 0.00000 -0.06766 -0.06791 -0.78975 D35 1.29349 -0.00050 0.00000 -0.09093 -0.09002 1.20347 D36 -0.79891 0.00007 0.00000 -0.10053 -0.09997 -0.89888 D37 -2.85490 -0.00034 0.00000 -0.10033 -0.10015 -2.95505 D38 1.04554 -0.00105 0.00000 -0.11989 -0.12061 0.92493 D39 -1.04686 -0.00047 0.00000 -0.12948 -0.13057 -1.17742 D40 -3.10284 -0.00089 0.00000 -0.12928 -0.13075 3.04960 D41 -2.82975 0.00120 0.00000 0.04249 0.04314 -2.78661 D42 -0.72297 0.00060 0.00000 0.01862 0.01917 -0.70380 D43 1.49162 0.00022 0.00000 0.00876 0.00894 1.50056 D44 -0.74124 0.00008 0.00000 0.02462 0.02548 -0.71576 D45 1.36554 -0.00053 0.00000 0.00076 0.00151 1.36705 D46 -2.70306 -0.00090 0.00000 -0.00911 -0.00872 -2.71178 D47 1.39865 0.00052 0.00000 0.05451 0.05473 1.45338 D48 -2.77776 -0.00008 0.00000 0.03064 0.03076 -2.74700 D49 -0.56317 -0.00046 0.00000 0.02078 0.02053 -0.54264 D50 2.43087 0.00037 0.00000 0.01637 0.01669 2.44756 D51 0.50140 0.00056 0.00000 0.05244 0.05406 0.55546 D52 2.94724 -0.00123 0.00000 -0.03321 -0.03124 2.91601 D53 -0.17517 -0.00054 0.00000 -0.01786 -0.01725 -0.19242 D54 -0.65358 -0.00073 0.00000 0.01980 0.02090 -0.63268 D55 2.50720 -0.00005 0.00000 0.03515 0.03489 2.54209 D56 0.88582 0.00122 0.00000 -0.01746 -0.01757 0.86824 D57 -2.23659 0.00190 0.00000 -0.00211 -0.00359 -2.24018 D58 1.17774 0.00075 0.00000 -0.06949 -0.06415 1.11359 D59 -1.94467 0.00144 0.00000 -0.05413 -0.05017 -1.99483 D60 2.94140 -0.00108 0.00000 -0.13779 -0.13648 2.80492 D61 -1.31850 -0.00098 0.00000 -0.13796 -0.13669 -1.45519 D62 0.74924 -0.00090 0.00000 -0.10697 -0.10628 0.64296 D63 -0.62293 -0.00108 0.00000 -0.10711 -0.10812 -0.73105 D64 1.40036 -0.00097 0.00000 -0.10729 -0.10833 1.29203 D65 -2.81509 -0.00089 0.00000 -0.07629 -0.07792 -2.89301 D66 1.21273 -0.00056 0.00000 -0.11084 -0.10923 1.10350 D67 -3.04716 -0.00045 0.00000 -0.11102 -0.10944 3.12658 D68 -0.97943 -0.00037 0.00000 -0.08003 -0.07903 -1.05846 D69 0.96753 0.00015 0.00000 -0.08241 -0.08537 0.88216 D70 2.99082 0.00026 0.00000 -0.08259 -0.08558 2.90524 D71 -1.22463 0.00034 0.00000 -0.05160 -0.05517 -1.27980 D72 2.01171 0.00132 0.00000 -0.24163 -0.23917 1.77254 D73 -0.51519 0.00062 0.00000 -0.00172 -0.00265 -0.51784 D74 2.02664 -0.00079 0.00000 0.05291 0.05999 2.08663 D75 -0.24682 0.00267 0.00000 -0.20803 -0.20012 -0.44694 D76 -2.77372 0.00197 0.00000 0.03189 0.03640 -2.73732 D77 -0.23189 0.00055 0.00000 0.08651 0.09904 -0.13284 D78 -2.23662 -0.00030 0.00000 -0.25022 -0.24938 -2.48600 D79 1.51967 -0.00100 0.00000 -0.01030 -0.01286 1.50681 D80 -2.22169 -0.00241 0.00000 0.04432 0.04978 -2.17191 D81 -1.18955 -0.00011 0.00000 0.07007 0.07499 -1.11455 D82 0.91470 -0.00166 0.00000 0.03372 0.04037 0.95507 D83 -0.04150 -0.00011 0.00000 0.12680 0.12629 0.08479 D84 2.03610 0.00048 0.00000 0.14713 0.14684 2.18294 D85 -2.18103 0.00035 0.00000 0.14414 0.14440 -2.03663 D86 -2.22270 -0.00024 0.00000 0.15567 0.15508 -2.06762 D87 -0.14510 0.00035 0.00000 0.17600 0.17563 0.03053 D88 1.92095 0.00022 0.00000 0.17302 0.17319 2.09415 D89 1.96709 -0.00012 0.00000 0.16107 0.16051 2.12760 D90 -2.23849 0.00047 0.00000 0.18140 0.18105 -2.05744 D91 -0.17244 0.00035 0.00000 0.17841 0.17862 0.00617 D92 2.24875 -0.00044 0.00000 0.00117 -0.00001 2.24874 D93 1.76209 -0.00022 0.00000 0.00245 0.00042 1.76251 D94 0.68110 -0.00157 0.00000 0.08766 0.08515 0.76624 D95 -2.78433 0.00051 0.00000 -0.02568 -0.02488 -2.80920 D96 2.87232 -0.00079 0.00000 0.12160 0.11795 2.99027 D97 -0.59310 0.00130 0.00000 0.00825 0.00793 -0.58517 D98 -2.57947 0.00064 0.00000 -0.05280 -0.05209 -2.63155 D99 -2.75024 -0.00019 0.00000 -0.10999 -0.10532 -2.85557 D100 2.62769 -0.00136 0.00000 0.06945 0.06386 2.69155 D101 2.37873 -0.00162 0.00000 0.06782 0.06180 2.44053 D102 -0.85125 0.00140 0.00000 -0.04269 -0.03976 -0.89101 D103 -1.32493 0.00196 0.00000 -0.06999 -0.05720 -1.38213 D104 -0.94170 0.00137 0.00000 -0.04139 -0.03923 -0.98093 D105 -1.41538 0.00193 0.00000 -0.06869 -0.05667 -1.47205 D106 3.13220 0.00136 0.00000 -0.18563 -0.19929 2.93291 D107 -2.29647 -0.00436 0.00000 0.03546 0.04205 -2.25441 Item Value Threshold Converged? Maximum Force 0.006665 0.000450 NO RMS Force 0.001438 0.000300 NO Maximum Displacement 0.404009 0.001800 NO RMS Displacement 0.061475 0.001200 NO Predicted change in Energy= 9.114718D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.292924 1.254847 -0.920862 2 8 0 0.692023 5.563178 0.022487 3 6 0 0.873018 4.457491 -0.391722 4 6 0 0.437274 2.173786 -0.691520 5 8 0 -0.118866 3.535432 -0.625956 6 6 0 4.474927 3.699637 -1.315340 7 6 0 3.489077 4.287152 -0.312299 8 6 0 4.131571 1.585178 -0.259204 9 6 0 4.696628 2.366400 -1.326473 10 1 0 4.910071 4.333849 -2.063341 11 1 0 5.243855 1.880410 -2.108462 12 1 0 4.094550 0.515759 -0.317754 13 1 0 3.513513 5.366369 -0.335067 14 6 0 4.100093 2.221467 1.111627 15 1 0 3.375483 1.708653 1.724890 16 1 0 5.092333 2.035809 1.520942 17 6 0 3.806857 3.750054 1.095811 18 1 0 2.957913 3.945988 1.732229 19 1 0 4.661702 4.282530 1.490986 20 6 0 2.152780 3.765519 -0.804780 21 1 0 2.143178 3.815350 -1.897712 22 6 0 1.777159 2.405478 -0.302351 23 1 0 2.627653 1.691300 -0.362500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.519042 0.000000 3 C 3.449107 1.194517 0.000000 4 C 1.195925 3.473136 2.344154 0.000000 5 O 2.306151 2.278107 1.374370 1.472301 0.000000 6 C 5.372617 4.424130 3.794886 4.361193 4.648134 7 C 4.885566 3.092545 2.622801 3.731437 3.698745 8 C 4.485874 5.266338 4.345792 3.765791 4.690865 9 C 5.127934 5.298673 4.457175 4.310726 5.004633 10 H 6.152777 4.863523 4.371200 5.153026 5.290913 11 H 5.697161 6.230802 5.356561 5.019662 5.804800 12 H 4.489980 6.096671 5.091267 4.032918 5.192908 13 H 5.633536 2.850856 2.793113 4.447796 4.078128 14 C 4.935986 4.895732 4.204030 4.082873 4.748191 15 H 4.545674 4.995648 4.277674 3.832552 4.590651 16 H 5.964336 5.835275 5.227375 5.155929 5.832207 17 C 5.205885 3.760537 3.364615 4.127137 4.292068 18 H 4.984884 3.266921 3.019866 3.920316 3.898225 19 H 6.287463 4.422092 4.234303 5.201531 5.281423 20 C 3.506910 2.459626 1.512360 2.342947 2.290261 21 H 3.666743 2.974545 2.072114 2.657017 2.610088 22 C 2.447805 3.354714 2.244152 1.414363 2.230791 23 H 3.005333 4.345839 3.275883 2.266893 3.318674 6 7 8 9 10 6 C 0.000000 7 C 1.524194 0.000000 8 C 2.388357 2.777819 0.000000 9 C 1.351590 2.485159 1.438283 0.000000 10 H 1.072884 2.255560 3.378781 2.111726 0.000000 11 H 2.128351 3.478197 2.178094 1.071051 2.476450 12 H 3.358116 3.819690 1.071661 2.192005 4.276676 13 H 2.159456 1.079734 3.832122 3.373791 2.450185 14 C 2.866296 2.582239 1.511632 2.514197 3.898543 15 H 3.796813 3.288115 2.126862 3.389523 4.857705 16 H 3.345746 3.316587 2.072451 2.893725 4.261607 17 C 2.502501 1.540205 2.574528 2.928079 3.396783 18 H 3.413165 2.139771 3.304043 3.856667 4.285756 19 H 2.872302 2.151025 3.258821 3.407469 3.563363 20 C 2.378524 1.516683 2.994520 2.949722 3.083768 21 H 2.406158 2.132505 3.407650 2.990966 2.819924 22 C 3.158947 2.543907 2.493594 3.094132 4.078583 23 H 2.890284 2.735511 1.511192 2.380266 3.883988 11 12 13 14 15 11 H 0.000000 12 H 2.527808 0.000000 13 H 4.276789 4.885318 0.000000 14 C 3.434164 2.225444 3.511041 0.000000 15 H 4.267891 2.472336 4.200162 1.078948 0.000000 16 H 3.635888 2.585909 4.126752 1.089288 1.759602 17 C 3.978429 3.541412 2.178517 1.556539 2.179253 18 H 4.923723 4.154617 2.569024 2.159559 2.275981 19 H 4.366361 4.216843 2.414024 2.169631 2.886852 20 C 3.848111 3.816885 2.152892 3.138270 3.482087 21 H 3.660956 4.146254 2.593326 3.927607 4.368065 22 C 3.944073 2.990247 3.432619 2.725659 2.673932 23 H 3.150978 1.880343 3.780428 2.149932 2.217374 16 17 18 19 20 16 H 0.000000 17 C 2.184450 0.000000 18 H 2.872138 1.078946 0.000000 19 H 2.287815 1.081875 1.753384 0.000000 20 C 4.128178 2.519615 2.667813 3.439845 0.000000 21 H 4.852987 3.425387 3.722543 4.247881 1.094109 22 C 3.801504 2.807565 2.811915 3.880718 1.497745 23 H 3.121008 2.784899 3.095251 3.779847 2.173362 21 22 23 21 H 0.000000 22 C 2.160298 0.000000 23 H 2.665179 1.112209 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.441241 2.225533 0.042181 2 8 0 -1.882982 -2.251834 -0.209362 3 6 0 -1.612539 -1.122423 0.070215 4 6 0 -1.805153 1.213158 0.015248 5 8 0 -2.507565 -0.079443 0.074160 6 6 0 1.955990 -0.612637 1.256332 7 6 0 1.002163 -1.234435 0.243047 8 6 0 1.956253 1.351388 -0.102659 9 6 0 2.329136 0.678443 1.112562 10 1 0 2.245958 -1.173606 2.123692 11 1 0 2.857032 1.213414 1.875636 12 1 0 2.038596 2.416175 -0.191569 13 1 0 0.898969 -2.295850 0.412086 14 6 0 1.973693 0.530708 -1.371995 15 1 0 1.371247 1.021300 -2.120666 16 1 0 3.013354 0.552691 -1.696295 17 6 0 1.504690 -0.941420 -1.183082 18 1 0 0.699012 -1.138988 -1.872990 19 1 0 2.323776 -1.610119 -1.411978 20 6 0 -0.303132 -0.513017 0.518890 21 1 0 -0.416061 -0.403491 1.601630 22 6 0 -0.471867 0.791637 -0.197103 23 1 0 0.447013 1.416024 -0.144121 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2889884 0.7154044 0.5655325 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 803.1836398348 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 4.16D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\final project\Dielsalder_react_prod_ENDO_Qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999747 0.020489 0.008011 -0.004592 Ang= 2.58 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.508027231 A.U. after 16 cycles NFock= 16 Conv=0.48D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000285159 -0.000293261 -0.000954822 2 8 0.001092741 -0.002663970 -0.001026719 3 6 -0.004971234 0.003384063 -0.001657991 4 6 0.000020641 0.000647620 0.007121545 5 8 -0.000745395 0.002124195 -0.000020741 6 6 0.001446408 -0.010563485 0.003693000 7 6 0.006719489 -0.002813958 -0.002711399 8 6 0.004798231 0.015808356 -0.001228830 9 6 -0.002923811 0.009347815 0.003060528 10 1 -0.000590366 -0.000625383 -0.000837049 11 1 -0.001230967 0.000131415 -0.000947329 12 1 0.004182884 -0.002960449 -0.000891350 13 1 -0.000151706 0.000855374 0.001254020 14 6 -0.000421254 -0.004994473 0.001910305 15 1 0.000742896 0.000075177 0.000336281 16 1 -0.000168401 -0.000366787 0.000631728 17 6 0.001398811 0.001670062 0.001313905 18 1 0.000582060 0.000347730 0.000569076 19 1 0.000208534 0.000505616 0.000157522 20 6 -0.006144702 0.000331358 0.001465048 21 1 0.002269913 0.000723746 -0.003906301 22 6 0.006037682 0.003873560 -0.006650559 23 1 -0.012437610 -0.014544319 -0.000679868 ------------------------------------------------------------------- Cartesian Forces: Max 0.015808356 RMS 0.004285437 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011250157 RMS 0.001422079 Search for a saddle point. Step number 45 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 44 45 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.00272 -0.00021 0.00406 0.00563 0.00789 Eigenvalues --- 0.01038 0.01263 0.01454 0.01735 0.01933 Eigenvalues --- 0.02183 0.02405 0.02574 0.02889 0.03116 Eigenvalues --- 0.03324 0.03486 0.03771 0.03957 0.04055 Eigenvalues --- 0.04123 0.04399 0.04908 0.05276 0.06060 Eigenvalues --- 0.06250 0.07644 0.07970 0.07991 0.08695 Eigenvalues --- 0.10206 0.11829 0.12060 0.12365 0.12788 Eigenvalues --- 0.13548 0.14444 0.15256 0.16615 0.17860 Eigenvalues --- 0.20967 0.22210 0.23023 0.23478 0.24289 Eigenvalues --- 0.24771 0.25303 0.27005 0.28046 0.29221 Eigenvalues --- 0.29642 0.30020 0.30707 0.30783 0.31622 Eigenvalues --- 0.33154 0.34570 0.35593 0.35645 0.42863 Eigenvalues --- 0.55167 0.85477 0.868451000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D107 D106 D78 R18 D72 1 0.59467 -0.21306 -0.18316 -0.18302 -0.16936 D75 D96 D63 D77 D91 1 -0.16585 0.12569 -0.12091 0.11756 0.11701 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00143 -0.00264 -0.00390 -0.00272 2 R2 -0.00154 -0.00671 -0.00195 -0.00021 3 R3 -0.00061 0.02670 -0.00014 0.00406 4 R4 0.00740 -0.00945 0.00253 0.00563 5 R5 0.01476 -0.03139 -0.00271 0.00789 6 R6 0.00454 0.03235 0.00064 0.01038 7 R7 0.00394 0.01871 0.00264 0.01263 8 R8 -0.00661 -0.01248 -0.00047 0.01454 9 R9 -0.00137 -0.00133 -0.00117 0.01735 10 R10 -0.02830 0.00408 -0.00029 0.01933 11 R11 0.00341 -0.00921 -0.00077 0.02183 12 R12 -0.12605 -0.02871 0.00043 0.02405 13 R13 -0.19469 -0.04947 0.00057 0.02574 14 R14 -0.01577 0.02186 0.00193 0.02889 15 R15 -0.01905 -0.00028 -0.00252 0.03116 16 R16 -0.03056 0.03079 -0.00147 0.03324 17 R17 -0.13422 -0.04722 -0.00080 0.03486 18 R18 -0.14864 -0.18302 0.00041 0.03771 19 R19 -0.00150 0.00073 0.00128 0.03957 20 R20 -0.19996 -0.03145 0.00142 0.04055 21 R21 -0.06738 -0.09389 0.00072 0.04123 22 R22 -0.00272 0.00228 0.00010 0.04399 23 R23 -0.00202 -0.00533 -0.00039 0.04908 24 R24 -0.02688 0.00691 0.00052 0.05276 25 R25 -0.00271 0.00116 0.00464 0.06060 26 R26 -0.00253 -0.00030 -0.00026 0.06250 27 R27 0.03150 0.01594 0.00211 0.07644 28 R28 0.00452 0.00987 0.00238 0.07970 29 R29 0.02215 0.06038 -0.00103 0.07991 30 A1 0.00561 -0.01179 0.00160 0.08695 31 A2 -0.00405 0.03106 -0.00028 0.10206 32 A3 -0.00097 -0.01984 -0.00402 0.11829 33 A4 -0.00039 0.01938 0.00323 0.12060 34 A5 -0.00347 -0.00347 -0.00196 0.12365 35 A6 0.00638 -0.01743 -0.00196 0.12788 36 A7 -0.00560 0.00618 -0.00392 0.13548 37 A8 -0.00670 0.00222 -0.00076 0.14444 38 A9 0.00587 -0.00367 0.00132 0.15256 39 A10 0.00030 0.00409 0.00214 0.16615 40 A11 -0.02502 -0.00284 0.00282 0.17860 41 A12 0.00524 -0.01016 0.00156 0.20967 42 A13 0.12467 0.00986 -0.00023 0.22210 43 A14 0.07494 0.00092 0.00801 0.23023 44 A15 0.00974 -0.01513 -0.00269 0.23478 45 A16 0.06377 -0.01939 0.00103 0.24289 46 A17 -0.17314 0.03985 0.00165 0.24771 47 A18 -0.12931 0.05802 0.00229 0.25303 48 A19 -0.01288 -0.03372 -0.00004 0.27005 49 A20 0.04934 -0.01208 -0.00052 0.28046 50 A21 0.12101 0.02052 0.00213 0.29221 51 A22 0.15267 0.03618 0.00015 0.29642 52 A23 -0.03137 0.01687 0.00085 0.30020 53 A24 -0.02190 0.05253 0.00035 0.30707 54 A25 -0.11749 -0.00026 0.00243 0.30783 55 A26 -0.13630 -0.03642 -0.00220 0.31622 56 A27 -0.01886 -0.01245 0.00014 0.33154 57 A28 0.00799 0.00861 -0.00110 0.34570 58 A29 0.01061 0.00407 0.00016 0.35593 59 A30 0.02175 -0.02377 0.00007 0.35645 60 A31 -0.00794 0.02955 -0.00639 0.42863 61 A32 -0.02445 -0.00049 -0.00915 0.55167 62 A33 -0.00363 0.00236 -0.00233 0.85477 63 A34 0.00020 -0.01284 -0.00179 0.86845 64 A35 0.01452 0.00736 0.000001000.00000 65 A36 0.00888 -0.01574 0.000001000.00000 66 A37 -0.01582 0.02051 0.000001000.00000 67 A38 0.01134 -0.01303 0.000001000.00000 68 A39 -0.00198 0.01042 0.000001000.00000 69 A40 -0.00432 0.00321 0.000001000.00000 70 A41 0.00155 -0.00490 0.000001000.00000 71 A42 0.09045 0.04198 0.000001000.00000 72 A43 -0.03289 -0.00934 0.000001000.00000 73 A44 0.00506 -0.01821 0.000001000.00000 74 A45 -0.07730 -0.02592 0.000001000.00000 75 A46 0.06611 -0.01404 0.000001000.00000 76 A47 -0.02782 -0.02755 0.000001000.00000 77 A48 -0.06396 0.02470 0.000001000.00000 78 A49 0.02753 0.00997 0.000001000.00000 79 A50 0.00998 0.01978 0.000001000.00000 80 A51 -0.06472 -0.07804 0.000001000.00000 81 A52 -0.00967 -0.03450 0.000001000.00000 82 A53 -0.04295 0.01342 0.000001000.00000 83 A54 -0.03126 0.00935 0.000001000.00000 84 A55 -0.00118 -0.07100 0.000001000.00000 85 A56 -0.05262 -0.02108 0.000001000.00000 86 A57 -0.09460 -0.08357 0.000001000.00000 87 A58 -0.01526 0.09591 0.000001000.00000 88 A59 0.04467 0.10600 0.000001000.00000 89 D1 0.02434 -0.01719 0.000001000.00000 90 D2 0.00232 0.00355 0.000001000.00000 91 D3 -0.16638 -0.02343 0.000001000.00000 92 D4 -0.09540 -0.00859 0.000001000.00000 93 D5 -0.03144 -0.03329 0.000001000.00000 94 D6 -0.14248 -0.04671 0.000001000.00000 95 D7 -0.07149 -0.03187 0.000001000.00000 96 D8 -0.00753 -0.05657 0.000001000.00000 97 D9 0.02018 0.04323 0.000001000.00000 98 D10 0.00072 0.05565 0.000001000.00000 99 D11 0.17747 0.10773 0.000001000.00000 100 D12 -0.02833 -0.07493 0.000001000.00000 101 D13 0.06627 0.00863 0.000001000.00000 102 D14 0.20407 0.09304 0.000001000.00000 103 D15 -0.00174 -0.08962 0.000001000.00000 104 D16 0.09286 -0.00606 0.000001000.00000 105 D17 -0.01533 0.00375 0.000001000.00000 106 D18 -0.01442 0.03178 0.000001000.00000 107 D19 0.11735 -0.01473 0.000001000.00000 108 D20 0.09781 -0.02922 0.000001000.00000 109 D21 -0.02105 0.03288 0.000001000.00000 110 D22 -0.02013 0.06091 0.000001000.00000 111 D23 0.11164 0.01440 0.000001000.00000 112 D24 0.09209 -0.00009 0.000001000.00000 113 D25 0.00366 0.02585 0.000001000.00000 114 D26 -0.00486 0.03373 0.000001000.00000 115 D27 0.00911 -0.00316 0.000001000.00000 116 D28 0.00060 0.00473 0.000001000.00000 117 D29 -0.01244 -0.06134 0.000001000.00000 118 D30 -0.00471 -0.07856 0.000001000.00000 119 D31 -0.00395 -0.07702 0.000001000.00000 120 D32 0.00907 -0.04047 0.000001000.00000 121 D33 0.01679 -0.05769 0.000001000.00000 122 D34 0.01755 -0.05615 0.000001000.00000 123 D35 0.04575 -0.03343 0.000001000.00000 124 D36 0.05347 -0.05064 0.000001000.00000 125 D37 0.05423 -0.04911 0.000001000.00000 126 D38 0.04631 -0.04301 0.000001000.00000 127 D39 0.05403 -0.06023 0.000001000.00000 128 D40 0.05479 -0.05869 0.000001000.00000 129 D41 0.06209 -0.00733 0.000001000.00000 130 D42 0.01588 -0.01231 0.000001000.00000 131 D43 -0.07097 -0.00271 0.000001000.00000 132 D44 0.13272 -0.01425 0.000001000.00000 133 D45 0.08651 -0.01922 0.000001000.00000 134 D46 -0.00034 -0.00962 0.000001000.00000 135 D47 0.06617 -0.01901 0.000001000.00000 136 D48 0.01997 -0.02399 0.000001000.00000 137 D49 -0.06689 -0.01439 0.000001000.00000 138 D50 0.04989 -0.01005 0.000001000.00000 139 D51 -0.01536 -0.00648 0.000001000.00000 140 D52 -0.00692 0.03904 0.000001000.00000 141 D53 0.00138 0.03128 0.000001000.00000 142 D54 0.00001 -0.03448 0.000001000.00000 143 D55 0.00831 -0.04225 0.000001000.00000 144 D56 -0.06560 -0.02638 0.000001000.00000 145 D57 -0.05730 -0.03415 0.000001000.00000 146 D58 -0.05524 -0.06229 0.000001000.00000 147 D59 -0.04694 -0.07006 0.000001000.00000 148 D60 -0.01904 -0.03778 0.000001000.00000 149 D61 -0.01738 -0.03075 0.000001000.00000 150 D62 -0.01850 -0.00223 0.000001000.00000 151 D63 -0.00864 -0.12091 0.000001000.00000 152 D64 -0.00698 -0.11388 0.000001000.00000 153 D65 -0.00810 -0.08536 0.000001000.00000 154 D66 -0.09329 -0.06167 0.000001000.00000 155 D67 -0.09163 -0.05463 0.000001000.00000 156 D68 -0.09275 -0.02612 0.000001000.00000 157 D69 -0.12847 -0.05674 0.000001000.00000 158 D70 -0.12681 -0.04971 0.000001000.00000 159 D71 -0.12792 -0.02120 0.000001000.00000 160 D72 -0.14924 -0.16936 0.000001000.00000 161 D73 0.03703 0.00794 0.000001000.00000 162 D74 0.11736 0.11405 0.000001000.00000 163 D75 -0.18793 -0.16585 0.000001000.00000 164 D76 -0.00166 0.01145 0.000001000.00000 165 D77 0.07867 0.11756 0.000001000.00000 166 D78 -0.12317 -0.18316 0.000001000.00000 167 D79 0.06311 -0.00586 0.000001000.00000 168 D80 0.14343 0.10025 0.000001000.00000 169 D81 0.08198 0.11604 0.000001000.00000 170 D82 0.11288 0.09652 0.000001000.00000 171 D83 0.03182 0.04987 0.000001000.00000 172 D84 0.01620 0.07283 0.000001000.00000 173 D85 0.01445 0.07480 0.000001000.00000 174 D86 0.02095 0.09157 0.000001000.00000 175 D87 0.00533 0.11453 0.000001000.00000 176 D88 0.00358 0.11650 0.000001000.00000 177 D89 0.01615 0.09208 0.000001000.00000 178 D90 0.00053 0.11504 0.000001000.00000 179 D91 -0.00122 0.11701 0.000001000.00000 180 D92 0.04282 0.02952 0.000001000.00000 181 D93 0.05006 0.02395 0.000001000.00000 182 D94 0.00342 0.09412 0.000001000.00000 183 D95 -0.11827 -0.03016 0.000001000.00000 184 D96 0.14956 0.12569 0.000001000.00000 185 D97 0.02786 0.00141 0.000001000.00000 186 D98 -0.15349 -0.05555 0.000001000.00000 187 D99 -0.17662 -0.11358 0.000001000.00000 188 D100 0.06019 0.09423 0.000001000.00000 189 D101 0.06118 0.08861 0.000001000.00000 190 D102 -0.02598 -0.05748 0.000001000.00000 191 D103 -0.05073 -0.08746 0.000001000.00000 192 D104 -0.02349 -0.05699 0.000001000.00000 193 D105 -0.04825 -0.08697 0.000001000.00000 194 D106 -0.18858 -0.21306 0.000001000.00000 195 D107 -0.16174 0.59467 0.000001000.00000 RFO step: Lambda0=2.768250190D-03 Lambda=-4.69282376D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.880 Iteration 1 RMS(Cart)= 0.06105266 RMS(Int)= 0.00591485 Iteration 2 RMS(Cart)= 0.00366676 RMS(Int)= 0.00193074 Iteration 3 RMS(Cart)= 0.00002608 RMS(Int)= 0.00192610 Iteration 4 RMS(Cart)= 0.00000046 RMS(Int)= 0.00192610 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25997 0.00023 0.00000 -0.00268 -0.00268 2.25729 R2 2.25731 -0.00299 0.00000 -0.00922 -0.00922 2.24809 R3 2.59718 -0.00083 0.00000 0.00914 0.00600 2.60319 R4 2.85795 0.00293 0.00000 -0.00202 -0.00202 2.85593 R5 2.78225 0.00231 0.00000 -0.02134 -0.02400 2.75824 R6 2.67276 -0.00055 0.00000 0.03323 0.03451 2.70727 R7 2.88031 -0.00264 0.00000 -0.01069 -0.01121 2.86910 R8 2.55413 -0.01125 0.00000 -0.04028 -0.04141 2.51272 R9 2.02746 -0.00003 0.00000 -0.00028 -0.00028 2.02718 R10 2.04040 0.00026 0.00000 0.00398 0.00441 2.04481 R11 2.91057 0.00208 0.00000 0.00521 0.00372 2.91429 R12 2.86612 0.00364 0.00000 0.02726 0.02788 2.89400 R13 4.02985 0.00210 0.00000 -0.04941 -0.05092 3.97893 R14 2.71796 -0.00332 0.00000 -0.02938 -0.03014 2.68782 R15 2.02515 0.00584 0.00000 0.04524 0.04335 2.06850 R16 2.85657 0.00065 0.00000 0.01770 0.01852 2.87509 R17 4.71221 0.00113 0.00000 0.02927 0.03060 4.74281 R18 2.85574 0.00197 0.00000 -0.00987 -0.00627 2.84947 R19 2.02399 0.00000 0.00000 0.00050 0.00050 2.02449 R20 3.55333 0.00196 0.00000 0.03769 0.03744 3.59078 R21 4.90068 0.00094 0.00000 -0.06400 -0.06476 4.83592 R22 2.03892 -0.00034 0.00000 -0.00149 -0.00149 2.03743 R23 2.05846 0.00015 0.00000 -0.00135 -0.00135 2.05711 R24 2.94143 0.00126 0.00000 0.01543 0.01464 2.95608 R25 2.03891 -0.00006 0.00000 0.00071 0.00071 2.03962 R26 2.04445 0.00047 0.00000 0.00190 0.00190 2.04635 R27 2.06757 0.00181 0.00000 0.06187 0.06304 2.13061 R28 2.83033 0.00023 0.00000 0.02880 0.03399 2.86432 R29 2.10177 0.00093 0.00000 0.02747 0.02773 2.12950 A1 2.17821 0.00054 0.00000 -0.00499 -0.00514 2.17308 A2 2.27371 -0.00095 0.00000 0.01370 0.01359 2.28730 A3 1.83091 0.00044 0.00000 -0.00832 -0.00820 1.82271 A4 2.08122 -0.00042 0.00000 0.00483 0.00308 2.08430 A5 2.42960 -0.00099 0.00000 -0.01821 -0.02006 2.40953 A6 1.76613 0.00159 0.00000 0.01653 0.01963 1.78575 A7 1.93419 -0.00091 0.00000 0.00928 0.00846 1.94265 A8 2.08488 0.00143 0.00000 0.00061 0.00012 2.08501 A9 2.08665 -0.00024 0.00000 -0.00099 -0.00071 2.08595 A10 2.10695 -0.00122 0.00000 -0.00003 0.00022 2.10717 A11 1.93559 0.00096 0.00000 0.00558 0.00516 1.94075 A12 1.91110 -0.00033 0.00000 -0.00053 0.00037 1.91147 A13 1.79632 -0.00032 0.00000 -0.00762 -0.00756 1.78876 A14 1.40371 -0.00075 0.00000 -0.05458 -0.05428 1.34943 A15 1.94245 -0.00089 0.00000 -0.02531 -0.02600 1.91645 A16 1.93570 -0.00094 0.00000 -0.02340 -0.02435 1.91134 A17 1.93768 0.00160 0.00000 0.05368 0.05459 1.99227 A18 2.39316 0.00198 0.00000 0.07595 0.07499 2.46815 A19 2.11187 0.00091 0.00000 0.01097 0.00925 2.12112 A20 2.04033 0.00063 0.00000 0.04129 0.04160 2.08193 A21 1.75119 -0.00051 0.00000 0.01969 0.02129 1.77249 A22 1.87771 -0.00020 0.00000 0.02763 0.02974 1.90744 A23 2.05881 -0.00173 0.00000 -0.06186 -0.06065 1.99816 A24 1.86995 -0.00110 0.00000 0.00769 0.00720 1.87715 A25 1.42787 0.00214 0.00000 -0.00579 -0.00769 1.42018 A26 1.58250 0.00245 0.00000 -0.02652 -0.02834 1.55416 A27 2.05469 0.00148 0.00000 -0.01259 -0.01387 2.04083 A28 2.13816 -0.00108 0.00000 0.00349 0.00416 2.14232 A29 2.08983 -0.00039 0.00000 0.00869 0.00926 2.09909 A30 1.90643 0.00097 0.00000 -0.00705 -0.00823 1.89820 A31 1.82353 0.00068 0.00000 0.02508 0.02697 1.85050 A32 1.99114 -0.00219 0.00000 -0.02192 -0.02324 1.96791 A33 1.89354 -0.00070 0.00000 -0.00483 -0.00503 1.88851 A34 1.92411 0.00116 0.00000 0.00098 0.00206 1.92618 A35 1.92070 0.00006 0.00000 0.00924 0.00878 1.92948 A36 1.97210 -0.00134 0.00000 -0.02646 -0.02996 1.94214 A37 1.88977 0.00068 0.00000 0.02758 0.03022 1.91999 A38 1.90216 0.00020 0.00000 -0.01881 -0.01916 1.88300 A39 1.89713 0.00060 0.00000 0.01376 0.01471 1.91184 A40 1.90792 0.00036 0.00000 0.01474 0.01547 1.92339 A41 1.89323 -0.00047 0.00000 -0.01033 -0.01085 1.88238 A42 2.09383 0.00112 0.00000 0.06533 0.06243 2.15626 A43 1.81786 0.00062 0.00000 -0.01450 -0.01517 1.80269 A44 1.68267 0.00068 0.00000 0.02278 0.02333 1.70600 A45 1.89276 -0.00173 0.00000 -0.08523 -0.08315 1.80961 A46 2.00904 -0.00103 0.00000 -0.00510 -0.00646 2.00258 A47 3.50053 0.00129 0.00000 0.00828 0.00816 3.50869 A48 2.00065 0.00125 0.00000 0.03728 0.03653 2.03718 A49 0.74053 0.00121 0.00000 0.04589 0.04428 0.78481 A50 0.95291 0.00081 0.00000 0.03234 0.03073 0.98364 A51 2.57799 0.00206 0.00000 -0.02432 -0.03154 2.54645 A52 1.86924 -0.00016 0.00000 -0.04125 -0.04599 1.82325 A53 2.21975 0.00069 0.00000 0.00766 0.00594 2.22569 A54 1.63858 -0.00126 0.00000 -0.03316 -0.03476 1.60382 A55 0.37006 0.00130 0.00000 -0.01279 -0.01073 0.35933 A56 4.08899 0.00053 0.00000 -0.03359 -0.04005 4.04894 A57 2.37951 -0.00008 0.00000 -0.10753 -0.10996 2.26955 A58 2.50211 -0.00215 0.00000 0.01733 0.01424 2.51635 A59 3.06039 -0.00070 0.00000 0.01985 0.01738 3.07777 D1 -2.81071 0.00067 0.00000 -0.02042 -0.02231 -2.83303 D2 0.35676 -0.00053 0.00000 -0.03513 -0.03477 0.32199 D3 0.35234 -0.00011 0.00000 -0.05031 -0.05253 0.29981 D4 -1.76780 0.00095 0.00000 0.03220 0.03206 -1.73574 D5 2.51474 -0.00030 0.00000 -0.00508 -0.00447 2.51027 D6 -2.81710 0.00121 0.00000 -0.03490 -0.03935 -2.85645 D7 1.34594 0.00226 0.00000 0.04762 0.04525 1.39119 D8 -0.65471 0.00101 0.00000 0.01033 0.00872 -0.64599 D9 -3.11162 0.00060 0.00000 0.06433 0.06526 -3.04636 D10 0.12746 -0.00070 0.00000 0.04121 0.04290 0.17036 D11 0.45887 -0.00031 0.00000 0.16430 0.16021 0.61908 D12 2.69768 -0.00042 0.00000 -0.05128 -0.05016 2.64751 D13 0.31816 -0.00033 0.00000 0.05624 0.05980 0.37796 D14 -2.81308 0.00155 0.00000 0.19842 0.19259 -2.62049 D15 -0.57428 0.00145 0.00000 -0.01717 -0.01777 -0.59205 D16 -2.95379 0.00153 0.00000 0.09036 0.09219 -2.86161 D17 3.01207 0.00023 0.00000 0.00395 0.00356 3.01563 D18 0.86177 0.00094 0.00000 0.03257 0.03266 0.89442 D19 -1.20020 -0.00059 0.00000 -0.02505 -0.02665 -1.22684 D20 -1.52530 -0.00089 0.00000 -0.03011 -0.03039 -1.55569 D21 -0.23280 -0.00017 0.00000 -0.00051 -0.00030 -0.23310 D22 -2.38310 0.00053 0.00000 0.02810 0.02880 -2.35430 D23 1.83813 -0.00100 0.00000 -0.02951 -0.03051 1.80762 D24 1.51303 -0.00129 0.00000 -0.03458 -0.03425 1.47877 D25 -0.15239 -0.00043 0.00000 0.01257 0.01284 -0.13955 D26 2.95506 -0.00039 0.00000 -0.00110 0.00010 2.95516 D27 3.09371 -0.00008 0.00000 0.01714 0.01680 3.11051 D28 -0.08204 -0.00003 0.00000 0.00347 0.00406 -0.07797 D29 -0.76818 0.00051 0.00000 -0.08904 -0.08854 -0.85672 D30 -2.87053 0.00015 0.00000 -0.10853 -0.10827 -2.97879 D31 1.35649 0.00022 0.00000 -0.10128 -0.10129 1.25520 D32 -2.91441 0.00012 0.00000 -0.07866 -0.07807 -2.99249 D33 1.26642 -0.00024 0.00000 -0.09815 -0.09780 1.16862 D34 -0.78975 -0.00017 0.00000 -0.09090 -0.09082 -0.88057 D35 1.20347 0.00081 0.00000 -0.06912 -0.06654 1.13693 D36 -0.89888 0.00044 0.00000 -0.08861 -0.08626 -0.98514 D37 -2.95505 0.00052 0.00000 -0.08136 -0.07928 -3.03433 D38 0.92493 -0.00006 0.00000 -0.13703 -0.14000 0.78493 D39 -1.17742 -0.00043 0.00000 -0.15652 -0.15972 -1.33714 D40 3.04960 -0.00036 0.00000 -0.14927 -0.15274 2.89685 D41 -2.78661 0.00000 0.00000 0.10081 0.10389 -2.68272 D42 -0.70380 0.00016 0.00000 0.05500 0.05330 -0.65050 D43 1.50056 -0.00094 0.00000 0.02277 0.02439 1.52494 D44 -0.71576 0.00050 0.00000 0.09206 0.09469 -0.62107 D45 1.36705 0.00066 0.00000 0.04625 0.04411 1.41115 D46 -2.71178 -0.00044 0.00000 0.01402 0.01519 -2.69659 D47 1.45338 -0.00016 0.00000 0.08124 0.08207 1.53545 D48 -2.74700 -0.00001 0.00000 0.03543 0.03149 -2.71551 D49 -0.54264 -0.00110 0.00000 0.00319 0.00257 -0.54007 D50 2.44756 -0.00002 0.00000 0.04481 0.04296 2.49052 D51 0.55546 0.00093 0.00000 0.09075 0.09392 0.64938 D52 2.91601 -0.00005 0.00000 0.04176 0.04326 2.95927 D53 -0.19242 -0.00008 0.00000 0.05513 0.05575 -0.13667 D54 -0.63268 -0.00099 0.00000 0.00183 0.00311 -0.62957 D55 2.54209 -0.00101 0.00000 0.01520 0.01560 2.55768 D56 0.86824 0.00127 0.00000 0.01112 0.01204 0.88028 D57 -2.24018 0.00125 0.00000 0.02449 0.02453 -2.21565 D58 1.11359 0.00208 0.00000 0.00294 0.00463 1.11822 D59 -1.99483 0.00205 0.00000 0.01631 0.01712 -1.97771 D60 2.80492 0.00033 0.00000 -0.09394 -0.09376 2.71116 D61 -1.45519 0.00032 0.00000 -0.08986 -0.08954 -1.54473 D62 0.64296 -0.00036 0.00000 -0.07400 -0.07412 0.56884 D63 -0.73105 0.00004 0.00000 -0.11608 -0.11643 -0.84748 D64 1.29203 0.00003 0.00000 -0.11199 -0.11220 1.17982 D65 -2.89301 -0.00066 0.00000 -0.09613 -0.09678 -2.98979 D66 1.10350 -0.00010 0.00000 -0.10998 -0.11087 0.99263 D67 3.12658 -0.00011 0.00000 -0.10589 -0.10665 3.01993 D68 -1.05846 -0.00079 0.00000 -0.09003 -0.09123 -1.14969 D69 0.88216 -0.00090 0.00000 -0.11917 -0.12022 0.76194 D70 2.90524 -0.00091 0.00000 -0.11508 -0.11600 2.78924 D71 -1.27980 -0.00159 0.00000 -0.09923 -0.10058 -1.38037 D72 1.77254 0.00087 0.00000 -0.21256 -0.20921 1.56333 D73 -0.51784 0.00092 0.00000 -0.00654 -0.00697 -0.52481 D74 2.08663 -0.00033 0.00000 0.04407 0.04544 2.13208 D75 -0.44694 0.00061 0.00000 -0.23901 -0.23505 -0.68199 D76 -2.73732 0.00066 0.00000 -0.03299 -0.03281 -2.77013 D77 -0.13284 -0.00060 0.00000 0.01762 0.01960 -0.11325 D78 -2.48600 0.00183 0.00000 -0.17265 -0.16925 -2.65525 D79 1.50681 0.00188 0.00000 0.03336 0.03298 1.53979 D80 -2.17191 0.00063 0.00000 0.08398 0.08540 -2.08651 D81 -1.11455 -0.00044 0.00000 0.04040 0.04133 -1.07322 D82 0.95507 0.00109 0.00000 0.07979 0.08061 1.03568 D83 0.08479 0.00016 0.00000 0.11705 0.11410 0.19889 D84 2.18294 0.00057 0.00000 0.14437 0.14277 2.32571 D85 -2.03663 0.00055 0.00000 0.14834 0.14744 -1.88919 D86 -2.06762 -0.00041 0.00000 0.14170 0.13992 -1.92769 D87 0.03053 0.00000 0.00000 0.16902 0.16859 0.19912 D88 2.09415 -0.00002 0.00000 0.17299 0.17326 2.26741 D89 2.12760 -0.00032 0.00000 0.14121 0.13926 2.26686 D90 -2.05744 0.00009 0.00000 0.16854 0.16793 -1.88951 D91 0.00617 0.00007 0.00000 0.17251 0.17260 0.17878 D92 2.24874 0.00071 0.00000 0.01935 0.01899 2.26773 D93 1.76251 0.00079 0.00000 0.01379 0.01292 1.77543 D94 0.76624 -0.00211 0.00000 0.00043 0.00027 0.76652 D95 -2.80920 -0.00060 0.00000 -0.09516 -0.09319 -2.90239 D96 2.99027 -0.00082 0.00000 0.09249 0.09033 3.08060 D97 -0.58517 0.00070 0.00000 -0.00310 -0.00313 -0.58830 D98 -2.63155 -0.00033 0.00000 -0.12419 -0.12393 -2.75548 D99 -2.85557 -0.00083 0.00000 -0.11304 -0.11149 -2.96706 D100 2.69155 -0.00090 0.00000 0.04007 0.03752 2.72907 D101 2.44053 -0.00106 0.00000 0.02324 0.02049 2.46102 D102 -0.89101 0.00129 0.00000 -0.04459 -0.04169 -0.93269 D103 -1.38213 0.00037 0.00000 -0.02215 -0.01773 -1.39986 D104 -0.98093 0.00130 0.00000 -0.05685 -0.05451 -1.03544 D105 -1.47205 0.00038 0.00000 -0.03441 -0.03055 -1.50260 D106 2.93291 0.00137 0.00000 -0.17667 -0.18188 2.75104 D107 -2.25441 -0.00155 0.00000 0.05949 0.06068 -2.19373 Item Value Threshold Converged? Maximum Force 0.011250 0.000450 NO RMS Force 0.001422 0.000300 NO Maximum Displacement 0.349732 0.001800 NO RMS Displacement 0.060902 0.001200 NO Predicted change in Energy=-1.633042D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.270752 1.246848 -1.044143 2 8 0 0.597265 5.568460 -0.075938 3 6 0 0.821541 4.459483 -0.443517 4 6 0 0.420964 2.169094 -0.731361 5 8 0 -0.145180 3.514208 -0.707227 6 6 0 4.434967 3.696354 -1.312419 7 6 0 3.489911 4.267223 -0.270261 8 6 0 4.134039 1.617249 -0.267921 9 6 0 4.663654 2.386793 -1.340465 10 1 0 4.830369 4.338358 -2.075473 11 1 0 5.182147 1.906187 -2.145385 12 1 0 4.128361 0.523042 -0.296686 13 1 0 3.497860 5.349151 -0.285722 14 6 0 4.107967 2.211394 1.132460 15 1 0 3.327810 1.729152 1.699229 16 1 0 5.064520 1.956143 1.585064 17 6 0 3.898770 3.761625 1.128134 18 1 0 3.142983 4.025927 1.851920 19 1 0 4.816522 4.263598 1.408110 20 6 0 2.125965 3.758873 -0.746214 21 1 0 2.196833 3.817364 -1.869934 22 6 0 1.745138 2.385822 -0.229356 23 1 0 2.628212 1.689291 -0.299266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.513004 0.000000 3 C 3.445995 1.189640 0.000000 4 C 1.194505 3.466461 2.342904 0.000000 5 O 2.295692 2.273698 1.377548 1.459600 0.000000 6 C 5.311859 4.445405 3.793970 4.333863 4.623546 7 C 4.885095 3.177795 2.680892 3.746091 3.737895 8 C 4.487974 5.306383 4.368269 3.782359 4.701399 9 C 5.073031 5.315783 4.456724 4.291715 4.979652 10 H 6.053306 4.840503 4.329972 5.094624 5.225649 11 H 5.601925 6.222218 5.332032 4.973675 5.747559 12 H 4.520485 6.162274 5.143170 4.079611 5.232473 13 H 5.621969 2.916430 2.824729 4.447319 4.100784 14 C 4.984088 5.005512 4.282313 4.131538 4.813629 15 H 4.550644 5.034619 4.281058 3.814587 4.586841 16 H 5.990072 5.980312 5.327731 5.193629 5.901113 17 C 5.331773 3.951503 3.525114 4.253117 4.447841 18 H 5.269160 3.546368 3.293341 4.186950 4.197988 19 H 6.402709 4.659098 4.407581 5.318385 5.445615 20 C 3.484722 2.461869 1.511292 2.331233 2.284618 21 H 3.657658 2.973782 2.082886 2.677098 2.632264 22 C 2.454578 3.386789 2.280125 1.432626 2.252758 23 H 3.025655 4.384355 3.310412 2.299752 3.344914 6 7 8 9 10 6 C 0.000000 7 C 1.518260 0.000000 8 C 2.346105 2.727136 0.000000 9 C 1.329675 2.461509 1.422335 0.000000 10 H 1.072737 2.249595 3.340143 2.092042 0.000000 11 H 2.111115 3.457491 2.169535 1.071314 2.458473 12 H 3.345987 3.798317 1.094600 2.202176 4.267732 13 H 2.159633 1.082068 3.785780 3.353673 2.449590 14 C 2.879143 2.564382 1.521431 2.540651 3.916206 15 H 3.763735 3.216671 2.128898 3.384775 4.828459 16 H 3.438034 3.355997 2.100999 2.984103 4.373706 17 C 2.499613 1.542175 2.569565 2.927317 3.385793 18 H 3.433785 2.163847 3.358220 3.897501 4.285942 19 H 2.805108 2.139355 3.205936 3.331731 3.484413 20 C 2.378231 1.531437 2.974504 2.945437 3.068637 21 H 2.309699 2.105559 3.340617 2.900358 2.692433 22 C 3.182090 2.566238 2.509789 3.122867 4.091357 23 H 2.884292 2.718290 1.507876 2.390320 3.875818 11 12 13 14 15 11 H 0.000000 12 H 2.537960 0.000000 13 H 4.260184 4.867133 0.000000 14 C 3.462842 2.212104 3.496997 0.000000 15 H 4.272114 2.465615 4.131990 1.078160 0.000000 16 H 3.732637 2.543847 4.179326 1.088575 1.755197 17 C 3.975629 3.545595 2.163321 1.564288 2.187028 18 H 4.962855 4.225835 2.538971 2.177463 2.309253 19 H 4.279999 4.167932 2.405486 2.188510 2.953715 20 C 3.838016 3.831745 2.150148 3.138859 3.397703 21 H 3.555358 4.130190 2.559057 3.904605 4.287034 22 C 3.964119 3.025596 3.443332 2.732751 2.579826 23 H 3.158763 1.900156 3.761788 2.124172 2.117784 16 17 18 19 20 16 H 0.000000 17 C 2.197162 0.000000 18 H 2.836815 1.079322 0.000000 19 H 2.327480 1.082882 1.747624 0.000000 20 C 4.161705 2.579927 2.802845 3.483526 0.000000 21 H 4.860533 3.447913 3.845893 4.219890 1.127471 22 C 3.807234 2.893741 2.995934 3.954837 1.515731 23 H 3.091522 2.818927 3.217523 3.785616 2.176047 21 22 23 21 H 0.000000 22 C 2.223699 0.000000 23 H 2.679884 1.126881 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.431496 2.231050 0.049450 2 8 0 -1.955056 -2.251325 -0.170830 3 6 0 -1.650895 -1.125339 0.063445 4 6 0 -1.817613 1.209651 -0.032608 5 8 0 -2.527385 -0.062627 0.056640 6 6 0 1.894981 -0.585520 1.300201 7 6 0 1.023200 -1.218090 0.230170 8 6 0 1.962875 1.325680 -0.058811 9 6 0 2.267451 0.684648 1.173807 10 1 0 2.119170 -1.136294 2.193034 11 1 0 2.736857 1.232446 1.965823 12 1 0 2.079438 2.406597 -0.186016 13 1 0 0.904954 -2.280295 0.399313 14 6 0 2.037764 0.526896 -1.351517 15 1 0 1.392185 0.987764 -2.081762 16 1 0 3.064835 0.616334 -1.700977 17 6 0 1.652977 -0.976762 -1.156714 18 1 0 0.964642 -1.276625 -1.932093 19 1 0 2.534040 -1.601425 -1.235182 20 6 0 -0.320723 -0.514150 0.439069 21 1 0 -0.393022 -0.404254 1.558839 22 6 0 -0.476284 0.792219 -0.313688 23 1 0 0.466010 1.403571 -0.223184 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2865450 0.7028238 0.5585739 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 800.2436160910 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 4.18D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\final project\Dielsalder_react_prod_ENDO_Qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999943 0.004162 0.009775 0.000824 Ang= 1.22 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.505583052 A.U. after 16 cycles NFock= 16 Conv=0.65D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000202327 -0.000378881 0.000882237 2 8 -0.000234465 0.003944711 -0.000638265 3 6 0.000065258 -0.003661306 0.003147329 4 6 0.001332125 -0.002128187 0.001119520 5 8 0.000678823 0.000296938 0.000549887 6 6 -0.000188861 0.014472030 -0.001990353 7 6 -0.005467350 0.009069260 0.003759662 8 6 0.000993077 -0.017773114 0.015737172 9 6 0.002580481 -0.007457706 -0.001634937 10 1 -0.000250811 0.000737292 0.000014611 11 1 -0.000936167 -0.000264781 -0.000109309 12 1 0.003669047 0.012920387 -0.004272686 13 1 0.001514274 0.000197195 -0.000828081 14 6 0.001039088 0.004500981 -0.002013022 15 1 -0.000399110 -0.000002358 0.000534413 16 1 0.000326436 -0.000032262 -0.001185952 17 6 0.000738057 -0.005608266 -0.002535221 18 1 -0.001231252 -0.000638724 -0.001013667 19 1 0.000716821 -0.001324757 0.000436857 20 6 0.008960695 -0.004926971 -0.009503861 21 1 -0.004837016 -0.006508459 0.012308896 22 6 0.006640371 0.016678130 -0.012380188 23 1 -0.015507196 -0.012111152 -0.000385044 ------------------------------------------------------------------- Cartesian Forces: Max 0.017773114 RMS 0.006099784 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011221625 RMS 0.001733070 Search for a saddle point. Step number 46 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 45 46 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.00559 -0.00024 0.00409 0.00487 0.00857 Eigenvalues --- 0.01061 0.01372 0.01454 0.01782 0.01936 Eigenvalues --- 0.02192 0.02353 0.02577 0.02857 0.03234 Eigenvalues --- 0.03417 0.03454 0.03817 0.03989 0.04059 Eigenvalues --- 0.04161 0.04402 0.04766 0.05129 0.06183 Eigenvalues --- 0.06334 0.07662 0.08003 0.08029 0.08726 Eigenvalues --- 0.10041 0.11875 0.12102 0.12373 0.12770 Eigenvalues --- 0.13417 0.14472 0.15407 0.16478 0.17731 Eigenvalues --- 0.21086 0.22148 0.23065 0.23382 0.24264 Eigenvalues --- 0.24852 0.25263 0.27042 0.27970 0.29250 Eigenvalues --- 0.29642 0.30021 0.30699 0.30783 0.31631 Eigenvalues --- 0.33142 0.34584 0.35594 0.35645 0.42933 Eigenvalues --- 0.55325 0.85484 0.868531000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D106 D107 D78 D72 D75 1 0.26243 -0.23061 0.20971 0.20813 0.19010 D90 D91 D11 D87 D88 1 -0.15976 -0.15941 -0.15732 -0.15728 -0.15693 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00112 0.00482 -0.00030 -0.00559 2 R2 -0.00138 0.00093 -0.00286 -0.00024 3 R3 -0.00622 -0.00203 -0.00072 0.00409 4 R4 0.00617 -0.00649 0.00222 0.00487 5 R5 0.00550 0.02772 0.00003 0.00857 6 R6 0.00959 -0.03454 -0.00087 0.01061 7 R7 0.00246 -0.01902 -0.00107 0.01372 8 R8 -0.01279 -0.02177 -0.00127 0.01454 9 R9 -0.00101 0.00055 0.00121 0.01782 10 R10 -0.02889 0.00762 0.00134 0.01936 11 R11 0.00465 0.00108 -0.00238 0.02192 12 R12 -0.12091 0.04148 0.00062 0.02353 13 R13 -0.21081 0.01336 -0.00121 0.02577 14 R14 -0.01905 -0.01828 -0.00217 0.02857 15 R15 -0.01050 0.01563 0.00415 0.03234 16 R16 -0.03140 0.00603 0.00386 0.03417 17 R17 -0.14491 -0.05287 0.00052 0.03454 18 R18 -0.14480 0.00849 -0.00355 0.03817 19 R19 -0.00108 -0.00031 0.00172 0.03989 20 R20 -0.21077 -0.05222 0.00166 0.04059 21 R21 -0.09183 0.00439 -0.00221 0.04161 22 R22 -0.00203 -0.00364 -0.00082 0.04402 23 R23 -0.00152 0.00291 -0.00047 0.04766 24 R24 -0.02871 0.01171 -0.00167 0.05129 25 R25 -0.00197 -0.00135 -0.00180 0.06183 26 R26 -0.00181 -0.00044 -0.00824 0.06334 27 R27 0.03659 0.06549 -0.00135 0.07662 28 R28 0.02029 -0.01070 -0.00267 0.08003 29 R29 0.02050 -0.01590 0.00120 0.08029 30 A1 0.00253 0.00195 -0.00213 0.08726 31 A2 -0.00389 -0.01274 -0.00297 0.10041 32 A3 0.00160 0.01144 0.00252 0.11875 33 A4 -0.00586 -0.00899 -0.00367 0.12102 34 A5 -0.00840 0.00799 0.00162 0.12373 35 A6 0.01582 0.00312 -0.00096 0.12770 36 A7 -0.00542 0.00299 0.00123 0.13417 37 A8 -0.00408 0.00782 -0.00161 0.14472 38 A9 0.00388 -0.00255 -0.01094 0.15407 39 A10 -0.00006 -0.00775 0.00059 0.16478 40 A11 -0.02236 0.00886 -0.00319 0.17731 41 A12 -0.00079 0.02464 -0.00309 0.21086 42 A13 0.12389 -0.00147 -0.00155 0.22148 43 A14 0.07065 -0.01257 -0.00602 0.23065 44 A15 0.00568 -0.02534 0.00376 0.23382 45 A16 0.06166 0.00634 -0.00245 0.24264 46 A17 -0.16283 -0.01032 -0.00030 0.24852 47 A18 -0.11154 0.02382 -0.00315 0.25263 48 A19 -0.01113 0.03180 -0.00262 0.27042 49 A20 0.04892 -0.00369 -0.00007 0.27970 50 A21 0.12393 -0.01374 -0.00369 0.29250 51 A22 0.15826 -0.03204 -0.00073 0.29642 52 A23 -0.03663 -0.02726 -0.00091 0.30021 53 A24 -0.02728 -0.02199 -0.00028 0.30699 54 A25 -0.11197 0.02985 -0.00136 0.30783 55 A26 -0.12908 0.07072 0.00205 0.31631 56 A27 -0.02118 -0.00245 -0.00172 0.33142 57 A28 0.00958 0.00121 -0.00063 0.34584 58 A29 0.01141 0.00125 -0.00038 0.35594 59 A30 0.02164 0.01818 0.00036 0.35645 60 A31 -0.00590 -0.02451 0.00791 0.42933 61 A32 -0.02683 0.00026 0.00752 0.55325 62 A33 -0.00430 -0.00121 0.00258 0.85484 63 A34 0.00099 0.01266 0.00234 0.86853 64 A35 0.01501 -0.00648 0.000001000.00000 65 A36 0.00702 -0.00371 0.000001000.00000 66 A37 -0.01464 -0.01003 0.000001000.00000 67 A38 0.01089 0.01125 0.000001000.00000 68 A39 -0.00196 -0.01255 0.000001000.00000 69 A40 -0.00233 0.01759 0.000001000.00000 70 A41 0.00091 -0.00212 0.000001000.00000 71 A42 0.09373 -0.00501 0.000001000.00000 72 A43 -0.03957 0.04589 0.000001000.00000 73 A44 0.00776 0.01562 0.000001000.00000 74 A45 -0.08863 -0.04543 0.000001000.00000 75 A46 0.05832 -0.04397 0.000001000.00000 76 A47 -0.03181 0.06151 0.000001000.00000 77 A48 -0.05240 0.07349 0.000001000.00000 78 A49 0.03274 0.02201 0.000001000.00000 79 A50 0.02101 0.02641 0.000001000.00000 80 A51 -0.08337 0.06185 0.000001000.00000 81 A52 -0.02057 0.04836 0.000001000.00000 82 A53 -0.05617 -0.01994 0.000001000.00000 83 A54 -0.02869 0.03484 0.000001000.00000 84 A55 0.00934 0.03740 0.000001000.00000 85 A56 -0.07674 0.02843 0.000001000.00000 86 A57 -0.08843 0.11026 0.000001000.00000 87 A58 -0.03257 -0.06167 0.000001000.00000 88 A59 0.03705 -0.09313 0.000001000.00000 89 D1 0.01768 0.05230 0.000001000.00000 90 D2 0.00080 0.00694 0.000001000.00000 91 D3 -0.17315 0.05375 0.000001000.00000 92 D4 -0.07627 0.07814 0.000001000.00000 93 D5 -0.02387 0.00465 0.000001000.00000 94 D6 -0.15462 0.10350 0.000001000.00000 95 D7 -0.05775 0.12788 0.000001000.00000 96 D8 -0.00535 0.05439 0.000001000.00000 97 D9 0.01872 -0.04298 0.000001000.00000 98 D10 0.00286 -0.06560 0.000001000.00000 99 D11 0.16109 -0.15732 0.000001000.00000 100 D12 -0.01889 0.06274 0.000001000.00000 101 D13 0.06954 -0.04753 0.000001000.00000 102 D14 0.18240 -0.12916 0.000001000.00000 103 D15 0.00243 0.09090 0.000001000.00000 104 D16 0.09085 -0.01936 0.000001000.00000 105 D17 -0.01768 -0.01401 0.000001000.00000 106 D18 -0.00966 -0.00454 0.000001000.00000 107 D19 0.11179 -0.00350 0.000001000.00000 108 D20 0.08897 -0.02817 0.000001000.00000 109 D21 -0.02040 -0.04064 0.000001000.00000 110 D22 -0.01238 -0.03118 0.000001000.00000 111 D23 0.10907 -0.03013 0.000001000.00000 112 D24 0.08625 -0.05480 0.000001000.00000 113 D25 0.00286 -0.02115 0.000001000.00000 114 D26 -0.00148 -0.02084 0.000001000.00000 115 D27 0.00538 0.00546 0.000001000.00000 116 D28 0.00104 0.00578 0.000001000.00000 117 D29 -0.01867 0.07706 0.000001000.00000 118 D30 -0.01090 0.10221 0.000001000.00000 119 D31 -0.01020 0.10380 0.000001000.00000 120 D32 0.00601 0.06641 0.000001000.00000 121 D33 0.01377 0.09156 0.000001000.00000 122 D34 0.01448 0.09315 0.000001000.00000 123 D35 0.03890 0.08519 0.000001000.00000 124 D36 0.04666 0.11034 0.000001000.00000 125 D37 0.04737 0.11193 0.000001000.00000 126 D38 0.04831 0.09832 0.000001000.00000 127 D39 0.05608 0.12347 0.000001000.00000 128 D40 0.05678 0.12506 0.000001000.00000 129 D41 0.07989 -0.04307 0.000001000.00000 130 D42 0.00681 -0.02362 0.000001000.00000 131 D43 -0.07441 -0.01745 0.000001000.00000 132 D44 0.14581 -0.03086 0.000001000.00000 133 D45 0.07273 -0.01141 0.000001000.00000 134 D46 -0.00849 -0.00525 0.000001000.00000 135 D47 0.08327 -0.06667 0.000001000.00000 136 D48 0.01018 -0.04722 0.000001000.00000 137 D49 -0.07104 -0.04106 0.000001000.00000 138 D50 0.03984 -0.02605 0.000001000.00000 139 D51 -0.03368 -0.05281 0.000001000.00000 140 D52 0.00098 -0.00204 0.000001000.00000 141 D53 0.00523 -0.00235 0.000001000.00000 142 D54 -0.00476 -0.00683 0.000001000.00000 143 D55 -0.00051 -0.00714 0.000001000.00000 144 D56 -0.05812 0.01959 0.000001000.00000 145 D57 -0.05387 0.01928 0.000001000.00000 146 D58 -0.04165 0.05848 0.000001000.00000 147 D59 -0.03740 0.05817 0.000001000.00000 148 D60 -0.01680 0.09954 0.000001000.00000 149 D61 -0.01433 0.09426 0.000001000.00000 150 D62 -0.01552 0.07016 0.000001000.00000 151 D63 -0.01774 0.10927 0.000001000.00000 152 D64 -0.01527 0.10398 0.000001000.00000 153 D65 -0.01645 0.07989 0.000001000.00000 154 D66 -0.09478 0.09881 0.000001000.00000 155 D67 -0.09231 0.09353 0.000001000.00000 156 D68 -0.09349 0.06943 0.000001000.00000 157 D69 -0.13412 0.09541 0.000001000.00000 158 D70 -0.13165 0.09012 0.000001000.00000 159 D71 -0.13283 0.06603 0.000001000.00000 160 D72 -0.13390 0.20813 0.000001000.00000 161 D73 0.02953 -0.00223 0.000001000.00000 162 D74 0.11575 -0.13112 0.000001000.00000 163 D75 -0.17731 0.19010 0.000001000.00000 164 D76 -0.01389 -0.02026 0.000001000.00000 165 D77 0.07234 -0.14915 0.000001000.00000 166 D78 -0.10845 0.20971 0.000001000.00000 167 D79 0.05498 -0.00066 0.000001000.00000 168 D80 0.14120 -0.12954 0.000001000.00000 169 D81 0.07867 -0.13630 0.000001000.00000 170 D82 0.10999 -0.11822 0.000001000.00000 171 D83 0.03429 -0.10088 0.000001000.00000 172 D84 0.01914 -0.12448 0.000001000.00000 173 D85 0.01766 -0.12414 0.000001000.00000 174 D86 0.02437 -0.13368 0.000001000.00000 175 D87 0.00923 -0.15728 0.000001000.00000 176 D88 0.00775 -0.15693 0.000001000.00000 177 D89 0.01948 -0.13616 0.000001000.00000 178 D90 0.00433 -0.15976 0.000001000.00000 179 D91 0.00285 -0.15941 0.000001000.00000 180 D92 0.04199 -0.00536 0.000001000.00000 181 D93 0.05232 0.00475 0.000001000.00000 182 D94 -0.00421 -0.08284 0.000001000.00000 183 D95 -0.12697 0.03280 0.000001000.00000 184 D96 0.15500 -0.10416 0.000001000.00000 185 D97 0.03223 0.01148 0.000001000.00000 186 D98 -0.16828 0.07031 0.000001000.00000 187 D99 -0.18080 0.11311 0.000001000.00000 188 D100 0.05841 -0.06382 0.000001000.00000 189 D101 0.06131 -0.05963 0.000001000.00000 190 D102 -0.01986 0.03308 0.000001000.00000 191 D103 -0.03750 0.04486 0.000001000.00000 192 D104 -0.01558 0.03778 0.000001000.00000 193 D105 -0.03321 0.04956 0.000001000.00000 194 D106 -0.19373 0.26243 0.000001000.00000 195 D107 -0.16869 -0.23061 0.000001000.00000 RFO step: Lambda0=1.572594698D-05 Lambda=-6.76516132D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.547 Iteration 1 RMS(Cart)= 0.02579469 RMS(Int)= 0.01823294 Iteration 2 RMS(Cart)= 0.00178185 RMS(Int)= 0.00476641 Iteration 3 RMS(Cart)= 0.00061424 RMS(Int)= 0.00122295 Iteration 4 RMS(Cart)= 0.00003084 RMS(Int)= 0.00121970 Iteration 5 RMS(Cart)= 0.00000044 RMS(Int)= 0.00121970 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25729 0.00018 0.00000 -0.00078 -0.00078 2.25651 R2 2.24809 0.00352 0.00000 0.00500 0.00500 2.25309 R3 2.60319 -0.00118 0.00000 -0.01874 -0.01877 2.58442 R4 2.85593 -0.00003 0.00000 0.01222 0.01221 2.86814 R5 2.75824 -0.00071 0.00000 0.01175 0.01173 2.76997 R6 2.70727 -0.00189 0.00000 -0.00822 -0.00820 2.69908 R7 2.86910 -0.00020 0.00000 -0.00586 -0.00601 2.86309 R8 2.51272 0.01122 0.00000 0.02649 0.02658 2.53930 R9 2.02718 0.00034 0.00000 0.00088 0.00088 2.02806 R10 2.04481 -0.00029 0.00000 -0.00941 -0.00903 2.03578 R11 2.91429 -0.00005 0.00000 0.01110 0.01120 2.92549 R12 2.89400 -0.00027 0.00000 0.00373 0.00371 2.89770 R13 3.97893 -0.00219 0.00000 0.03605 0.03573 4.01466 R14 2.68782 0.00394 0.00000 -0.00918 -0.00897 2.67886 R15 2.06850 -0.00578 0.00000 -0.00231 -0.00650 2.06199 R16 2.87509 -0.00205 0.00000 -0.03508 -0.03534 2.83975 R17 4.74281 0.00040 0.00000 0.09769 0.09769 4.84050 R18 2.84947 0.00139 0.00000 0.15492 0.15849 3.00797 R19 2.02449 -0.00025 0.00000 -0.00044 -0.00044 2.02405 R20 3.59078 -0.00043 0.00000 0.06511 0.06500 3.65578 R21 4.83592 0.00079 0.00000 0.09010 0.08932 4.92523 R22 2.03743 0.00057 0.00000 0.00041 0.00041 2.03784 R23 2.05711 -0.00020 0.00000 0.00303 0.00303 2.06014 R24 2.95608 -0.00158 0.00000 -0.01264 -0.01274 2.94334 R25 2.03962 0.00003 0.00000 -0.00014 -0.00014 2.03948 R26 2.04635 0.00011 0.00000 0.00064 0.00064 2.04699 R27 2.13061 -0.00966 0.00000 -0.05787 -0.05599 2.07462 R28 2.86432 -0.00263 0.00000 -0.00498 -0.00573 2.85859 R29 2.12950 -0.00252 0.00000 -0.04162 -0.04091 2.08858 A1 2.17308 0.00078 0.00000 0.00908 0.00906 2.18214 A2 2.28730 -0.00041 0.00000 -0.01925 -0.01927 2.26804 A3 1.82271 -0.00040 0.00000 0.01012 0.01015 1.83285 A4 2.08430 0.00036 0.00000 -0.01038 -0.01034 2.07396 A5 2.40953 -0.00012 0.00000 -0.00167 -0.00159 2.40794 A6 1.78575 -0.00039 0.00000 0.01192 0.01180 1.79755 A7 1.94265 -0.00003 0.00000 -0.00500 -0.00520 1.93745 A8 2.08501 -0.00232 0.00000 -0.00701 -0.00694 2.07807 A9 2.08595 0.00048 0.00000 0.00468 0.00463 2.09058 A10 2.10717 0.00179 0.00000 0.00126 0.00120 2.10837 A11 1.94075 -0.00157 0.00000 -0.00400 -0.00386 1.93689 A12 1.91147 0.00014 0.00000 -0.00681 -0.00765 1.90382 A13 1.78876 -0.00059 0.00000 -0.00627 -0.00677 1.78199 A14 1.34943 0.00134 0.00000 0.00594 0.00578 1.35521 A15 1.91645 0.00184 0.00000 0.03130 0.03142 1.94787 A16 1.91134 0.00121 0.00000 0.01406 0.01474 1.92608 A17 1.99227 -0.00129 0.00000 -0.03139 -0.03152 1.96075 A18 2.46815 -0.00420 0.00000 -0.07297 -0.07256 2.39559 A19 2.12112 -0.00083 0.00000 0.02175 0.01818 2.13930 A20 2.08193 -0.00113 0.00000 0.01713 0.01595 2.09788 A21 1.77249 -0.00104 0.00000 -0.01357 -0.01415 1.75833 A22 1.90744 -0.00157 0.00000 -0.01876 -0.01790 1.88954 A23 1.99816 0.00242 0.00000 -0.00632 -0.00512 1.99304 A24 1.87715 0.00018 0.00000 -0.04147 -0.03957 1.83758 A25 1.42018 0.00006 0.00000 -0.02173 -0.02141 1.39878 A26 1.55416 -0.00018 0.00000 -0.02349 -0.02256 1.53160 A27 2.04083 -0.00015 0.00000 0.01543 0.01571 2.05654 A28 2.14232 0.00037 0.00000 -0.01106 -0.01121 2.13111 A29 2.09909 -0.00026 0.00000 -0.00487 -0.00506 2.09403 A30 1.89820 -0.00054 0.00000 0.01233 0.01250 1.91070 A31 1.85050 -0.00077 0.00000 -0.01203 -0.01205 1.83845 A32 1.96791 0.00160 0.00000 -0.00077 -0.00111 1.96679 A33 1.88851 0.00049 0.00000 -0.00232 -0.00231 1.88620 A34 1.92618 -0.00130 0.00000 0.00394 0.00426 1.93044 A35 1.92948 0.00052 0.00000 -0.00160 -0.00187 1.92760 A36 1.94214 0.00184 0.00000 0.02120 0.02173 1.96387 A37 1.91999 -0.00083 0.00000 -0.01485 -0.01509 1.90490 A38 1.88300 0.00003 0.00000 0.00428 0.00432 1.88732 A39 1.91184 -0.00136 0.00000 -0.00310 -0.00293 1.90891 A40 1.92339 -0.00052 0.00000 -0.01412 -0.01462 1.90877 A41 1.88238 0.00081 0.00000 0.00611 0.00617 1.88855 A42 2.15626 -0.00217 0.00000 -0.03020 -0.03125 2.12501 A43 1.80269 -0.00136 0.00000 -0.02097 -0.01922 1.78347 A44 1.70600 -0.00035 0.00000 0.00782 0.00764 1.71363 A45 1.80961 0.00324 0.00000 0.04902 0.04934 1.85895 A46 2.00258 0.00203 0.00000 0.04198 0.04276 2.04534 A47 3.50869 -0.00171 0.00000 -0.01315 -0.01159 3.49711 A48 2.03718 -0.00289 0.00000 -0.07441 -0.07520 1.96198 A49 0.78481 -0.00033 0.00000 -0.01968 -0.02052 0.76429 A50 0.98364 -0.00038 0.00000 -0.03470 -0.03542 0.94822 A51 2.54645 -0.00028 0.00000 0.04276 0.04241 2.58886 A52 1.82325 0.00060 0.00000 0.00467 0.00480 1.82805 A53 2.22569 0.00028 0.00000 0.02117 0.01793 2.24362 A54 1.60382 0.00077 0.00000 -0.03114 -0.03116 1.57266 A55 0.35933 -0.00083 0.00000 0.02159 0.02497 0.38430 A56 4.04894 0.00088 0.00000 0.02583 0.02274 4.07168 A57 2.26955 0.00123 0.00000 0.00478 0.00718 2.27673 A58 2.51635 0.00189 0.00000 -0.01712 -0.02241 2.49394 A59 3.07777 0.00084 0.00000 -0.01254 -0.01929 3.05848 D1 -2.83303 -0.00189 0.00000 -0.01633 -0.01625 -2.84927 D2 0.32199 -0.00002 0.00000 -0.01216 -0.01217 0.30982 D3 0.29981 0.00074 0.00000 -0.01725 -0.01667 0.28314 D4 -1.73574 -0.00113 0.00000 -0.04688 -0.04752 -1.78326 D5 2.51027 0.00176 0.00000 0.02753 0.02768 2.53795 D6 -2.85645 -0.00129 0.00000 -0.02147 -0.02070 -2.87715 D7 1.39119 -0.00317 0.00000 -0.05110 -0.05155 1.33964 D8 -0.64599 -0.00027 0.00000 0.02331 0.02365 -0.62234 D9 -3.04636 -0.00149 0.00000 -0.00908 -0.00943 -3.05579 D10 0.17036 0.00012 0.00000 -0.00776 -0.00811 0.16225 D11 0.61908 -0.00107 0.00000 0.03753 0.03876 0.65784 D12 2.64751 0.00129 0.00000 0.02532 0.02577 2.67329 D13 0.37796 0.00006 0.00000 0.02053 0.01859 0.39656 D14 -2.62049 -0.00314 0.00000 0.03542 0.03664 -2.58385 D15 -0.59205 -0.00078 0.00000 0.02320 0.02365 -0.56840 D16 -2.86161 -0.00201 0.00000 0.01841 0.01648 -2.84513 D17 3.01563 0.00022 0.00000 0.00174 0.00141 3.01703 D18 0.89442 -0.00116 0.00000 -0.03038 -0.03039 0.86403 D19 -1.22684 0.00061 0.00000 0.01285 0.01309 -1.21375 D20 -1.55569 0.00292 0.00000 0.04605 0.04545 -1.51024 D21 -0.23310 -0.00025 0.00000 -0.00947 -0.00961 -0.24270 D22 -2.35430 -0.00163 0.00000 -0.04159 -0.04141 -2.39571 D23 1.80762 0.00014 0.00000 0.00165 0.00207 1.80969 D24 1.47877 0.00245 0.00000 0.03485 0.03444 1.51321 D25 -0.13955 0.00035 0.00000 -0.00871 -0.00858 -0.14812 D26 2.95516 -0.00055 0.00000 -0.02105 -0.02069 2.93446 D27 3.11051 0.00092 0.00000 0.00243 0.00235 3.11285 D28 -0.07797 0.00001 0.00000 -0.00991 -0.00977 -0.08775 D29 -0.85672 -0.00108 0.00000 0.00392 0.00388 -0.85284 D30 -2.97879 -0.00003 0.00000 0.00381 0.00357 -2.97522 D31 1.25520 -0.00057 0.00000 0.00221 0.00205 1.25725 D32 -2.99249 -0.00041 0.00000 -0.00695 -0.00681 -2.99930 D33 1.16862 0.00064 0.00000 -0.00706 -0.00712 1.16150 D34 -0.88057 0.00010 0.00000 -0.00866 -0.00864 -0.88921 D35 1.13693 -0.00249 0.00000 -0.02686 -0.02703 1.10990 D36 -0.98514 -0.00144 0.00000 -0.02697 -0.02735 -1.01249 D37 -3.03433 -0.00198 0.00000 -0.02857 -0.02887 -3.06320 D38 0.78493 -0.00053 0.00000 -0.02736 -0.02617 0.75876 D39 -1.33714 0.00051 0.00000 -0.02747 -0.02648 -1.36363 D40 2.89685 -0.00003 0.00000 -0.02907 -0.02800 2.86885 D41 -2.68272 0.00165 0.00000 0.04045 0.03984 -2.64288 D42 -0.65050 0.00130 0.00000 0.03637 0.03664 -0.61386 D43 1.52494 0.00205 0.00000 0.01324 0.01386 1.53880 D44 -0.62107 0.00007 0.00000 0.03879 0.03832 -0.58275 D45 1.41115 -0.00027 0.00000 0.03471 0.03512 1.44627 D46 -2.69659 0.00048 0.00000 0.01157 0.01234 -2.68425 D47 1.53545 0.00249 0.00000 0.06806 0.06776 1.60321 D48 -2.71551 0.00214 0.00000 0.06398 0.06456 -2.65095 D49 -0.54007 0.00289 0.00000 0.04085 0.04178 -0.49829 D50 2.49052 0.00143 0.00000 0.03638 0.03655 2.52706 D51 0.64938 0.00002 0.00000 0.04828 0.04789 0.69727 D52 2.95927 -0.00134 0.00000 -0.04359 -0.04398 2.91528 D53 -0.13667 -0.00048 0.00000 -0.03138 -0.03194 -0.16861 D54 -0.62957 0.00044 0.00000 0.03887 0.03931 -0.59026 D55 2.55768 0.00131 0.00000 0.05109 0.05135 2.60903 D56 0.88028 -0.00025 0.00000 0.00915 0.00899 0.88927 D57 -2.21565 0.00061 0.00000 0.02136 0.02103 -2.19462 D58 1.11822 -0.00129 0.00000 0.00584 0.00714 1.12536 D59 -1.97771 -0.00043 0.00000 0.01805 0.01918 -1.95853 D60 2.71116 -0.00084 0.00000 -0.03836 -0.03809 2.67307 D61 -1.54473 -0.00094 0.00000 -0.04130 -0.04105 -1.58578 D62 0.56884 0.00013 0.00000 -0.05171 -0.05188 0.51696 D63 -0.84748 0.00009 0.00000 0.04500 0.04385 -0.80362 D64 1.17982 -0.00001 0.00000 0.04206 0.04089 1.22072 D65 -2.98979 0.00106 0.00000 0.03165 0.03007 -2.95973 D66 0.99263 0.00024 0.00000 -0.00974 -0.00847 0.98416 D67 3.01993 0.00014 0.00000 -0.01268 -0.01143 3.00850 D68 -1.14969 0.00121 0.00000 -0.02309 -0.02226 -1.17194 D69 0.76194 0.00132 0.00000 -0.00600 -0.00664 0.75531 D70 2.78924 0.00123 0.00000 -0.00895 -0.00960 2.77965 D71 -1.38037 0.00230 0.00000 -0.01935 -0.02043 -1.40080 D72 1.56333 0.00143 0.00000 -0.01192 -0.01304 1.55029 D73 -0.52481 -0.00084 0.00000 -0.00527 -0.00507 -0.52988 D74 2.13208 -0.00022 0.00000 -0.01486 -0.01272 2.11936 D75 -0.68199 0.00290 0.00000 -0.00827 -0.00719 -0.68918 D76 -2.77013 0.00063 0.00000 -0.00162 0.00078 -2.76935 D77 -0.11325 0.00125 0.00000 -0.01121 -0.00687 -0.12011 D78 -2.65525 0.00035 0.00000 0.00317 0.00146 -2.65380 D79 1.53979 -0.00192 0.00000 0.00982 0.00943 1.54922 D80 -2.08651 -0.00130 0.00000 0.00023 0.00178 -2.08473 D81 -1.07322 0.00037 0.00000 -0.01022 -0.00854 -1.08175 D82 1.03568 -0.00122 0.00000 -0.00468 -0.00310 1.03258 D83 0.19889 -0.00024 0.00000 0.02816 0.02840 0.22730 D84 2.32571 -0.00098 0.00000 0.02134 0.02169 2.34740 D85 -1.88919 -0.00113 0.00000 0.01840 0.01873 -1.87045 D86 -1.92769 0.00029 0.00000 0.00995 0.00988 -1.91781 D87 0.19912 -0.00046 0.00000 0.00313 0.00317 0.20229 D88 2.26741 -0.00060 0.00000 0.00019 0.00021 2.26762 D89 2.26686 0.00018 0.00000 0.01133 0.01122 2.27807 D90 -1.88951 -0.00057 0.00000 0.00451 0.00451 -1.88500 D91 0.17878 -0.00071 0.00000 0.00157 0.00155 0.18032 D92 2.26773 -0.00154 0.00000 -0.02043 -0.02107 2.24665 D93 1.77543 -0.00126 0.00000 -0.02068 -0.02185 1.75358 D94 0.76652 0.00077 0.00000 -0.03369 -0.03401 0.73250 D95 -2.90239 0.00119 0.00000 0.00019 -0.00049 -2.90288 D96 3.08060 -0.00098 0.00000 -0.04027 -0.04091 3.03969 D97 -0.58830 -0.00056 0.00000 -0.00640 -0.00739 -0.59569 D98 -2.75548 0.00114 0.00000 -0.00548 -0.00680 -2.76228 D99 -2.96706 0.00098 0.00000 0.01158 0.00918 -2.95787 D100 2.72907 0.00019 0.00000 -0.04215 -0.04274 2.68632 D101 2.46102 0.00039 0.00000 -0.03935 -0.04020 2.42082 D102 -0.93269 0.00081 0.00000 0.01847 0.01885 -0.91384 D103 -1.39986 0.00143 0.00000 0.02768 0.03009 -1.36977 D104 -1.03544 0.00077 0.00000 0.01526 0.01558 -1.01985 D105 -1.50260 0.00139 0.00000 0.02446 0.02682 -1.47578 D106 2.75104 0.00081 0.00000 0.02121 0.02042 2.77146 D107 -2.19373 -0.00177 0.00000 -0.41732 -0.41476 -2.60849 Item Value Threshold Converged? Maximum Force 0.011222 0.000450 NO RMS Force 0.001733 0.000300 NO Maximum Displacement 0.172905 0.001800 NO RMS Displacement 0.026369 0.001200 NO Predicted change in Energy=-4.046029D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.316839 1.270844 -0.999307 2 8 0 0.647607 5.588767 -0.125428 3 6 0 0.836827 4.461086 -0.463176 4 6 0 0.402679 2.179434 -0.711885 5 8 0 -0.143886 3.539519 -0.706663 6 6 0 4.440278 3.729538 -1.311307 7 6 0 3.489464 4.285054 -0.270717 8 6 0 4.186670 1.625837 -0.260609 9 6 0 4.687049 2.408803 -1.331193 10 1 0 4.818968 4.371039 -2.083859 11 1 0 5.195510 1.936948 -2.147306 12 1 0 4.157288 0.535578 -0.293832 13 1 0 3.481616 5.362117 -0.291392 14 6 0 4.108147 2.202070 1.125028 15 1 0 3.322110 1.709717 1.675147 16 1 0 5.058827 1.951160 1.595925 17 6 0 3.892471 3.744610 1.122883 18 1 0 3.124556 3.999710 1.837029 19 1 0 4.810108 4.235993 1.422631 20 6 0 2.138854 3.732655 -0.741903 21 1 0 2.170260 3.725867 -1.839275 22 6 0 1.734892 2.366895 -0.232219 23 1 0 2.596410 1.678396 -0.304941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.509798 0.000000 3 C 3.434534 1.192284 0.000000 4 C 1.194091 3.468064 2.335867 0.000000 5 O 2.294001 2.272380 1.367615 1.465808 0.000000 6 C 5.364017 4.387185 3.773506 4.366272 4.627770 7 C 4.909608 3.130005 2.665430 3.762513 3.734583 8 C 4.577477 5.314890 4.393305 3.850806 4.755509 9 C 5.142373 5.280449 4.448544 4.334972 5.000650 10 H 6.096226 4.766400 4.300253 5.117523 5.217089 11 H 5.669885 6.173103 5.310903 5.009038 5.757850 12 H 4.588696 6.154750 5.144294 4.119966 5.262527 13 H 5.627426 2.847898 2.799335 4.448161 4.079042 14 C 4.996047 5.000870 4.281015 4.135850 4.819092 15 H 4.537319 5.044013 4.280080 3.800214 4.586319 16 H 6.007982 5.971105 5.325872 5.201712 5.907031 17 C 5.323673 3.935522 3.516515 4.242027 4.436381 18 H 5.228261 3.537177 3.276815 4.149576 4.167116 19 H 6.398709 4.642510 4.403850 5.311405 5.437005 20 C 3.486718 2.459474 1.517754 2.329742 2.291167 21 H 3.594210 2.954004 2.052375 2.605149 2.583178 22 C 2.449357 3.402066 2.290306 1.428289 2.264940 23 H 3.022459 4.372763 3.296140 2.286722 3.336822 6 7 8 9 10 6 C 0.000000 7 C 1.515081 0.000000 8 C 2.365131 2.749116 0.000000 9 C 1.343739 2.465591 1.417591 0.000000 10 H 1.073203 2.249990 3.355618 2.105773 0.000000 11 H 2.117227 3.456267 2.161984 1.071083 2.463860 12 H 3.364034 3.808556 1.091161 2.205841 4.284014 13 H 2.150482 1.077290 3.802347 3.355045 2.446157 14 C 2.894685 2.582576 1.502731 2.531973 3.937848 15 H 3.774769 3.232144 2.121709 3.374886 4.842865 16 H 3.463702 3.375546 2.076827 2.985913 4.410687 17 C 2.495115 1.548101 2.547509 2.904862 3.396175 18 H 3.422884 2.158049 3.341175 3.874275 4.287456 19 H 2.804940 2.148007 3.167789 3.307161 3.509101 20 C 2.370818 1.533398 2.977227 2.931407 3.064537 21 H 2.330610 2.124468 3.311831 2.885660 2.737101 22 C 3.215640 2.599874 2.561482 3.150355 4.117850 23 H 2.935951 2.755610 1.591747 2.440791 3.918500 11 12 13 14 15 11 H 0.000000 12 H 2.545016 0.000000 13 H 4.256012 4.873605 0.000000 14 C 3.458442 2.189241 3.519188 0.000000 15 H 4.262911 2.439878 4.151234 1.078377 0.000000 16 H 3.745753 2.527416 4.205257 1.090179 1.755208 17 C 3.957232 3.517825 2.187534 1.557546 2.184283 18 H 4.941535 4.196108 2.552219 2.169310 2.304192 19 H 4.263636 4.131040 2.443547 2.172132 2.942783 20 C 3.813511 3.807381 2.158962 3.115484 3.366675 21 H 3.528066 4.063818 2.606321 3.855445 4.212217 22 C 3.978479 3.037354 3.467839 2.738910 2.566941 23 H 3.196323 1.934554 3.788612 2.145786 2.109116 16 17 18 19 20 16 H 0.000000 17 C 2.191031 0.000000 18 H 2.827736 1.079247 0.000000 19 H 2.304854 1.083220 1.751754 0.000000 20 C 4.143115 2.559832 2.773773 3.474788 0.000000 21 H 4.826386 3.426476 3.808002 4.227180 1.097842 22 C 3.816214 2.896471 2.979772 3.960936 1.512701 23 H 3.122690 2.826251 3.202417 3.798193 2.149482 21 22 23 21 H 0.000000 22 C 2.149181 0.000000 23 H 2.593823 1.105230 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.485775 2.201418 0.074883 2 8 0 -1.909326 -2.263879 -0.184169 3 6 0 -1.637829 -1.126701 0.049618 4 6 0 -1.842437 1.199334 -0.013423 5 8 0 -2.532144 -0.092057 0.058732 6 6 0 1.896837 -0.646714 1.280510 7 6 0 1.021773 -1.231933 0.190900 8 6 0 2.006273 1.326238 -0.019232 9 6 0 2.284651 0.636483 1.187544 10 1 0 2.106591 -1.221707 2.162073 11 1 0 2.740911 1.154032 2.006805 12 1 0 2.094439 2.410020 -0.110192 13 1 0 0.891885 -2.292463 0.328591 14 6 0 2.030817 0.594096 -1.331316 15 1 0 1.375967 1.088374 -2.031143 16 1 0 3.053021 0.692426 -1.697270 17 6 0 1.646397 -0.908462 -1.188167 18 1 0 0.946035 -1.174388 -1.965051 19 1 0 2.533022 -1.519058 -1.308306 20 6 0 -0.305768 -0.498280 0.416059 21 1 0 -0.405523 -0.359531 1.500519 22 6 0 -0.491484 0.826863 -0.289469 23 1 0 0.426236 1.432902 -0.179742 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2922280 0.6988532 0.5562846 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 800.0726393958 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 4.17D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\final project\Dielsalder_react_prod_ENDO_Qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999911 -0.012865 -0.000664 -0.003538 Ang= -1.53 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.508251639 A.U. after 15 cycles NFock= 15 Conv=0.92D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.001966593 -0.003016349 -0.000044988 2 8 -0.000680262 0.002276042 -0.000761642 3 6 0.003883035 0.000775902 0.003662957 4 6 0.003929876 -0.000834668 0.003700551 5 8 0.001024696 -0.001269740 0.000089450 6 6 -0.000699792 0.001670847 0.000182855 7 6 -0.005127003 -0.006171899 0.002633195 8 6 0.002972860 -0.014116648 0.007965837 9 6 0.001536267 -0.002440189 -0.000815381 10 1 -0.000178296 -0.000214530 -0.000034109 11 1 -0.000936259 -0.000449408 -0.000436238 12 1 0.005713586 0.010839643 -0.006442932 13 1 -0.000042550 0.002662107 0.002260739 14 6 0.000495333 0.006466726 -0.001063989 15 1 -0.000762935 -0.000106001 0.000192362 16 1 -0.000088620 0.000338693 -0.000327721 17 6 0.001804670 0.002660773 -0.000033406 18 1 -0.000359808 -0.000345349 -0.000253314 19 1 -0.000318473 0.000492326 0.000598791 20 6 -0.005021574 0.000391840 0.001503289 21 1 0.002820458 0.000321574 -0.004764537 22 6 0.010203362 0.016440789 -0.008464019 23 1 -0.018201976 -0.016372482 0.000652250 ------------------------------------------------------------------- Cartesian Forces: Max 0.018201976 RMS 0.005108695 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003490986 RMS 0.001067736 Search for a saddle point. Step number 47 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 46 47 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.01618 -0.00029 0.00422 0.00573 0.00867 Eigenvalues --- 0.01085 0.01397 0.01475 0.01783 0.01973 Eigenvalues --- 0.02297 0.02342 0.02606 0.02980 0.03264 Eigenvalues --- 0.03446 0.03572 0.03960 0.04016 0.04121 Eigenvalues --- 0.04263 0.04450 0.04822 0.05188 0.06192 Eigenvalues --- 0.06596 0.07645 0.07986 0.08001 0.08673 Eigenvalues --- 0.10012 0.11850 0.12095 0.12358 0.12783 Eigenvalues --- 0.13399 0.14416 0.15729 0.16414 0.17754 Eigenvalues --- 0.20895 0.22092 0.23051 0.23362 0.24262 Eigenvalues --- 0.24841 0.25239 0.27055 0.27984 0.29217 Eigenvalues --- 0.29642 0.30021 0.30697 0.30782 0.31645 Eigenvalues --- 0.33226 0.34584 0.35593 0.35646 0.43071 Eigenvalues --- 0.55383 0.85496 0.868681000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D107 R18 D106 A59 D78 1 0.67803 -0.24313 -0.20082 0.13983 -0.12681 A58 D77 D81 D74 D96 1 0.12197 0.12046 0.11783 0.11502 0.11409 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00097 -0.00815 -0.00675 -0.01618 2 R2 -0.00106 -0.00356 -0.00003 -0.00029 3 R3 -0.00453 0.01150 0.00025 0.00422 4 R4 0.00683 0.01119 0.00248 0.00573 5 R5 0.00609 -0.02699 -0.00018 0.00867 6 R6 0.00829 0.02901 -0.00018 0.01085 7 R7 0.00230 0.02093 -0.00043 0.01397 8 R8 -0.01138 0.00906 -0.00031 0.01475 9 R9 -0.00084 -0.00085 0.00011 0.01783 10 R10 -0.03072 -0.01204 -0.00045 0.01973 11 R11 0.00500 0.01181 -0.00037 0.02297 12 R12 -0.11280 -0.02273 -0.00146 0.02342 13 R13 -0.21122 -0.02557 -0.00066 0.02606 14 R14 -0.01738 0.04753 0.00300 0.02980 15 R15 0.00181 0.00204 0.00027 0.03264 16 R16 -0.03310 -0.00216 0.00048 0.03446 17 R17 -0.14921 -0.07538 -0.00065 0.03572 18 R18 -0.15622 -0.24313 0.00171 0.03960 19 R19 -0.00093 -0.00002 0.00186 0.04016 20 R20 -0.21416 -0.08332 -0.00025 0.04121 21 R21 -0.09659 -0.07368 0.00195 0.04263 22 R22 -0.00172 0.00156 0.00151 0.04450 23 R23 -0.00122 -0.00539 0.00245 0.04822 24 R24 -0.03063 -0.00202 -0.00015 0.05188 25 R25 -0.00168 0.00025 0.00249 0.06192 26 R26 -0.00152 -0.00052 0.00056 0.06596 27 R27 0.02644 -0.09047 -0.00278 0.07645 28 R28 0.02122 0.00196 0.00152 0.07986 29 R29 0.01591 0.06888 -0.00046 0.08001 30 A1 0.00139 -0.00865 -0.00268 0.08673 31 A2 -0.00489 0.01620 0.00140 0.10012 32 A3 0.00383 -0.00842 -0.00353 0.11850 33 A4 -0.00479 0.01721 -0.00132 0.12095 34 A5 -0.00696 0.00694 0.00108 0.12358 35 A6 0.01339 -0.02606 -0.00223 0.12783 36 A7 -0.00483 0.00423 0.00188 0.13399 37 A8 -0.00670 -0.00991 -0.00167 0.14416 38 A9 0.00508 0.00052 0.00402 0.15729 39 A10 0.00136 0.01216 0.00122 0.16414 40 A11 -0.02344 -0.01805 -0.00346 0.17754 41 A12 0.00072 -0.01589 -0.00149 0.20895 42 A13 0.12513 0.01302 0.00181 0.22092 43 A14 0.07579 0.04579 -0.00061 0.23051 44 A15 0.00553 0.03495 0.00270 0.23362 45 A16 0.06231 -0.01023 -0.00035 0.24262 46 A17 -0.16294 -0.00712 -0.00058 0.24841 47 A18 -0.11353 -0.02149 -0.00018 0.25239 48 A19 -0.00596 -0.03375 -0.00127 0.27055 49 A20 0.05084 -0.01352 -0.00082 0.27984 50 A21 0.12448 0.02723 -0.00183 0.29217 51 A22 0.15450 0.03864 -0.00062 0.29642 52 A23 -0.04349 0.01711 -0.00078 0.30021 53 A24 -0.03243 0.04201 0.00014 0.30697 54 A25 -0.11044 0.02077 -0.00090 0.30782 55 A26 -0.13032 -0.01796 0.00235 0.31645 56 A27 -0.02157 -0.00464 -0.00280 0.33226 57 A28 0.00983 0.00729 -0.00048 0.34584 58 A29 0.01143 -0.00187 -0.00022 0.35593 59 A30 0.02340 -0.01180 -0.00036 0.35646 60 A31 -0.00651 0.02673 0.00109 0.43071 61 A32 -0.02851 -0.01267 0.00253 0.55383 62 A33 -0.00450 0.00325 -0.00053 0.85496 63 A34 0.00011 -0.01088 0.00373 0.86868 64 A35 0.01671 0.00757 0.000001000.00000 65 A36 0.00678 0.01103 0.000001000.00000 66 A37 -0.01546 0.00357 0.000001000.00000 67 A38 0.01190 -0.00862 0.000001000.00000 68 A39 -0.00089 0.00785 0.000001000.00000 69 A40 -0.00340 -0.01879 0.000001000.00000 70 A41 0.00100 0.00465 0.000001000.00000 71 A42 0.09256 0.02549 0.000001000.00000 72 A43 -0.04214 -0.04849 0.000001000.00000 73 A44 0.00465 -0.03603 0.000001000.00000 74 A45 -0.09217 0.04143 0.000001000.00000 75 A46 0.05977 0.02373 0.000001000.00000 76 A47 -0.03750 -0.08452 0.000001000.00000 77 A48 -0.04790 -0.04629 0.000001000.00000 78 A49 0.03931 -0.01319 0.000001000.00000 79 A50 0.02703 0.00318 0.000001000.00000 80 A51 -0.08431 -0.08044 0.000001000.00000 81 A52 -0.01497 -0.01770 0.000001000.00000 82 A53 -0.04837 0.03860 0.000001000.00000 83 A54 -0.02732 0.00031 0.000001000.00000 84 A55 0.00042 -0.09159 0.000001000.00000 85 A56 -0.06335 0.02090 0.000001000.00000 86 A57 -0.08493 -0.07594 0.000001000.00000 87 A58 -0.01676 0.12197 0.000001000.00000 88 A59 0.04409 0.13983 0.000001000.00000 89 D1 0.01896 -0.04773 0.000001000.00000 90 D2 0.00089 0.00029 0.000001000.00000 91 D3 -0.17098 -0.02038 0.000001000.00000 92 D4 -0.06924 -0.04972 0.000001000.00000 93 D5 -0.02134 -0.00343 0.000001000.00000 94 D6 -0.15158 -0.07204 0.000001000.00000 95 D7 -0.04984 -0.10138 0.000001000.00000 96 D8 -0.00194 -0.05509 0.000001000.00000 97 D9 0.01723 0.04138 0.000001000.00000 98 D10 0.00072 0.06081 0.000001000.00000 99 D11 0.16035 0.04408 0.000001000.00000 100 D12 -0.01772 -0.07482 0.000001000.00000 101 D13 0.06721 0.00111 0.000001000.00000 102 D14 0.18250 0.01879 0.000001000.00000 103 D15 0.00443 -0.10012 0.000001000.00000 104 D16 0.08936 -0.02418 0.000001000.00000 105 D17 -0.01797 0.02609 0.000001000.00000 106 D18 -0.00982 0.00494 0.000001000.00000 107 D19 0.11201 0.01334 0.000001000.00000 108 D20 0.08982 0.01597 0.000001000.00000 109 D21 -0.02030 0.05336 0.000001000.00000 110 D22 -0.01215 0.03222 0.000001000.00000 111 D23 0.10968 0.04062 0.000001000.00000 112 D24 0.08749 0.04324 0.000001000.00000 113 D25 0.00411 0.03035 0.000001000.00000 114 D26 -0.00159 0.04540 0.000001000.00000 115 D27 0.00621 0.00362 0.000001000.00000 116 D28 0.00051 0.01867 0.000001000.00000 117 D29 -0.02074 -0.03414 0.000001000.00000 118 D30 -0.01327 -0.05391 0.000001000.00000 119 D31 -0.01265 -0.05658 0.000001000.00000 120 D32 0.00475 -0.02360 0.000001000.00000 121 D33 0.01222 -0.04337 0.000001000.00000 122 D34 0.01284 -0.04604 0.000001000.00000 123 D35 0.04247 -0.03159 0.000001000.00000 124 D36 0.04994 -0.05136 0.000001000.00000 125 D37 0.05057 -0.05403 0.000001000.00000 126 D38 0.05126 0.00983 0.000001000.00000 127 D39 0.05873 -0.00994 0.000001000.00000 128 D40 0.05935 -0.01261 0.000001000.00000 129 D41 0.07699 -0.02194 0.000001000.00000 130 D42 0.00242 -0.03590 0.000001000.00000 131 D43 -0.07973 -0.01589 0.000001000.00000 132 D44 0.14427 -0.04031 0.000001000.00000 133 D45 0.06970 -0.05427 0.000001000.00000 134 D46 -0.01244 -0.03426 0.000001000.00000 135 D47 0.07788 -0.00756 0.000001000.00000 136 D48 0.00331 -0.02153 0.000001000.00000 137 D49 -0.07883 -0.00151 0.000001000.00000 138 D50 0.03306 -0.02691 0.000001000.00000 139 D51 -0.04161 -0.05078 0.000001000.00000 140 D52 -0.00104 0.03738 0.000001000.00000 141 D53 0.00456 0.02234 0.000001000.00000 142 D54 -0.00485 -0.05911 0.000001000.00000 143 D55 0.00075 -0.07415 0.000001000.00000 144 D56 -0.05596 -0.02133 0.000001000.00000 145 D57 -0.05036 -0.03637 0.000001000.00000 146 D58 -0.04561 -0.06228 0.000001000.00000 147 D59 -0.04001 -0.07732 0.000001000.00000 148 D60 -0.01864 0.00470 0.000001000.00000 149 D61 -0.01613 0.01693 0.000001000.00000 150 D62 -0.01601 0.03631 0.000001000.00000 151 D63 -0.01664 -0.09370 0.000001000.00000 152 D64 -0.01414 -0.08147 0.000001000.00000 153 D65 -0.01401 -0.06209 0.000001000.00000 154 D66 -0.09544 -0.04012 0.000001000.00000 155 D67 -0.09293 -0.02789 0.000001000.00000 156 D68 -0.09281 -0.00851 0.000001000.00000 157 D69 -0.12906 -0.02734 0.000001000.00000 158 D70 -0.12655 -0.01511 0.000001000.00000 159 D71 -0.12643 0.00427 0.000001000.00000 160 D72 -0.13456 -0.11296 0.000001000.00000 161 D73 0.02431 -0.00319 0.000001000.00000 162 D74 0.11223 0.11502 0.000001000.00000 163 D75 -0.17498 -0.10751 0.000001000.00000 164 D76 -0.01611 0.00226 0.000001000.00000 165 D77 0.07181 0.12046 0.000001000.00000 166 D78 -0.10749 -0.12681 0.000001000.00000 167 D79 0.05138 -0.01704 0.000001000.00000 168 D80 0.13930 0.10116 0.000001000.00000 169 D81 0.07747 0.11783 0.000001000.00000 170 D82 0.10814 0.10288 0.000001000.00000 171 D83 0.03492 0.00739 0.000001000.00000 172 D84 0.01916 0.02478 0.000001000.00000 173 D85 0.01784 0.02397 0.000001000.00000 174 D86 0.02489 0.03990 0.000001000.00000 175 D87 0.00913 0.05729 0.000001000.00000 176 D88 0.00781 0.05648 0.000001000.00000 177 D89 0.01967 0.03796 0.000001000.00000 178 D90 0.00391 0.05536 0.000001000.00000 179 D91 0.00258 0.05454 0.000001000.00000 180 D92 0.03692 0.02414 0.000001000.00000 181 D93 0.05265 0.02212 0.000001000.00000 182 D94 -0.00670 0.09489 0.000001000.00000 183 D95 -0.12591 -0.00579 0.000001000.00000 184 D96 0.15722 0.11409 0.000001000.00000 185 D97 0.03801 0.01341 0.000001000.00000 186 D98 -0.16769 -0.02282 0.000001000.00000 187 D99 -0.18341 -0.07977 0.000001000.00000 188 D100 0.06125 0.10147 0.000001000.00000 189 D101 0.06472 0.10526 0.000001000.00000 190 D102 -0.01767 -0.01527 0.000001000.00000 191 D103 -0.04026 -0.06529 0.000001000.00000 192 D104 -0.01375 -0.00424 0.000001000.00000 193 D105 -0.03635 -0.05426 0.000001000.00000 194 D106 -0.18778 -0.20082 0.000001000.00000 195 D107 -0.18446 0.67803 0.000001000.00000 RFO step: Lambda0=2.445785177D-03 Lambda=-2.47001325D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.927 Iteration 1 RMS(Cart)= 0.01816752 RMS(Int)= 0.03473397 Iteration 2 RMS(Cart)= 0.02042486 RMS(Int)= 0.01013462 Iteration 3 RMS(Cart)= 0.00457181 RMS(Int)= 0.00355803 Iteration 4 RMS(Cart)= 0.00062126 RMS(Int)= 0.00342268 Iteration 5 RMS(Cart)= 0.00001260 RMS(Int)= 0.00342245 Iteration 6 RMS(Cart)= 0.00000052 RMS(Int)= 0.00342245 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25651 0.00349 0.00000 0.00194 0.00194 2.25845 R2 2.25309 0.00204 0.00000 0.00131 0.00131 2.25440 R3 2.58442 0.00099 0.00000 0.01374 0.01099 2.59541 R4 2.86814 -0.00192 0.00000 -0.01320 -0.01327 2.85487 R5 2.76997 0.00020 0.00000 -0.00870 -0.01063 2.75934 R6 2.69908 -0.00337 0.00000 0.00278 0.00426 2.70334 R7 2.86309 0.00138 0.00000 0.01843 0.01723 2.88032 R8 2.53930 0.00294 0.00000 0.02575 0.02544 2.56474 R9 2.02806 -0.00017 0.00000 -0.00025 -0.00025 2.02782 R10 2.03578 0.00177 0.00000 0.01615 0.01667 2.05246 R11 2.92549 -0.00193 0.00000 -0.02478 -0.02654 2.89895 R12 2.89770 -0.00163 0.00000 -0.02520 -0.03107 2.86663 R13 4.01466 0.00003 0.00000 -0.02672 -0.02746 3.98720 R14 2.67886 -0.00019 0.00000 0.01144 0.01184 2.69070 R15 2.06199 -0.00338 0.00000 -0.04181 -0.05251 2.00948 R16 2.83975 0.00265 0.00000 0.01251 0.01479 2.85454 R17 4.84050 0.00037 0.00000 0.10153 0.10001 4.94051 R18 3.00797 0.00144 0.00000 0.04884 0.06146 3.06942 R19 2.02405 0.00009 0.00000 0.00052 0.00052 2.02457 R20 3.65578 0.00047 0.00000 0.10193 0.10293 3.75871 R21 4.92523 0.00090 0.00000 0.03160 0.03094 4.95617 R22 2.03784 0.00070 0.00000 0.00482 0.00482 2.04266 R23 2.06014 -0.00030 0.00000 -0.00145 -0.00145 2.05869 R24 2.94334 -0.00067 0.00000 -0.01513 -0.01419 2.92915 R25 2.03948 0.00001 0.00000 0.00184 0.00184 2.04132 R26 2.04699 0.00012 0.00000 0.00030 0.00030 2.04729 R27 2.07462 0.00257 0.00000 0.00948 0.01375 2.08837 R28 2.85859 -0.00034 0.00000 -0.00756 -0.00772 2.85087 R29 2.08858 -0.00140 0.00000 -0.02255 -0.01881 2.06977 A1 2.18214 0.00053 0.00000 -0.00095 -0.00118 2.18096 A2 2.26804 0.00118 0.00000 0.01411 0.01391 2.28194 A3 1.83285 -0.00171 0.00000 -0.01354 -0.01336 1.81950 A4 2.07396 0.00089 0.00000 0.00741 0.00579 2.07975 A5 2.40794 -0.00016 0.00000 -0.00204 -0.00354 2.40440 A6 1.79755 -0.00077 0.00000 -0.00794 -0.00537 1.79218 A7 1.93745 0.00099 0.00000 -0.00058 -0.00190 1.93555 A8 2.07807 0.00074 0.00000 0.00374 0.00348 2.08155 A9 2.09058 -0.00031 0.00000 -0.00077 -0.00057 2.09001 A10 2.10837 -0.00043 0.00000 -0.00247 -0.00237 2.10600 A11 1.93689 0.00064 0.00000 0.01027 0.01052 1.94741 A12 1.90382 0.00027 0.00000 -0.02567 -0.02457 1.87925 A13 1.78199 -0.00053 0.00000 -0.01351 -0.01385 1.76814 A14 1.35521 -0.00114 0.00000 -0.03056 -0.03191 1.32330 A15 1.94787 -0.00153 0.00000 -0.02313 -0.02352 1.92435 A16 1.92608 -0.00015 0.00000 0.00926 0.00891 1.93499 A17 1.96075 0.00144 0.00000 0.04387 0.04332 2.00407 A18 2.39559 0.00212 0.00000 0.02883 0.02718 2.42277 A19 2.13930 -0.00029 0.00000 -0.02619 -0.03235 2.10696 A20 2.09788 -0.00136 0.00000 -0.01949 -0.02306 2.07483 A21 1.75833 -0.00023 0.00000 -0.02575 -0.02628 1.73205 A22 1.88954 -0.00070 0.00000 -0.03555 -0.03352 1.85603 A23 1.99304 0.00191 0.00000 0.07089 0.07711 2.07015 A24 1.83758 0.00035 0.00000 0.01018 0.01505 1.85263 A25 1.39878 -0.00088 0.00000 -0.05097 -0.05252 1.34626 A26 1.53160 -0.00039 0.00000 -0.07564 -0.07397 1.45763 A27 2.05654 -0.00116 0.00000 0.01311 0.01362 2.07017 A28 2.13111 0.00089 0.00000 -0.00874 -0.00902 2.12209 A29 2.09403 0.00026 0.00000 -0.00614 -0.00675 2.08728 A30 1.91070 -0.00065 0.00000 -0.02318 -0.02325 1.88746 A31 1.83845 -0.00074 0.00000 0.00974 0.00979 1.84824 A32 1.96679 0.00230 0.00000 0.02682 0.02622 1.99301 A33 1.88620 0.00055 0.00000 0.00167 0.00172 1.88792 A34 1.93044 -0.00124 0.00000 -0.02321 -0.02185 1.90859 A35 1.92760 -0.00024 0.00000 0.00881 0.00737 1.93497 A36 1.96387 -0.00113 0.00000 -0.00343 -0.00646 1.95741 A37 1.90490 0.00007 0.00000 0.01512 0.01634 1.92125 A38 1.88732 0.00058 0.00000 -0.01018 -0.00964 1.87769 A39 1.90891 0.00019 0.00000 0.00138 0.00297 1.91188 A40 1.90877 0.00057 0.00000 0.00128 0.00140 1.91017 A41 1.88855 -0.00025 0.00000 -0.00436 -0.00481 1.88374 A42 2.12501 -0.00086 0.00000 0.00430 0.00306 2.12808 A43 1.78347 0.00077 0.00000 0.01287 0.01213 1.79560 A44 1.71363 0.00083 0.00000 -0.00234 -0.00146 1.71218 A45 1.85895 -0.00029 0.00000 -0.00813 -0.00728 1.85167 A46 2.04534 -0.00045 0.00000 0.00256 0.00219 2.04753 A47 3.49711 0.00160 0.00000 0.01053 0.01067 3.50778 A48 1.96198 0.00069 0.00000 -0.00672 -0.00603 1.95595 A49 0.76429 -0.00046 0.00000 0.00035 -0.00171 0.76257 A50 0.94822 -0.00032 0.00000 -0.01209 -0.01387 0.93435 A51 2.58886 -0.00100 0.00000 -0.05729 -0.05754 2.53132 A52 1.82805 0.00086 0.00000 -0.01478 -0.01887 1.80918 A53 2.24362 -0.00136 0.00000 0.00925 0.00008 2.24371 A54 1.57266 0.00085 0.00000 -0.00003 -0.00040 1.57225 A55 0.38430 -0.00003 0.00000 -0.05330 -0.04291 0.34139 A56 4.07168 -0.00051 0.00000 -0.00553 -0.01879 4.05289 A57 2.27673 0.00081 0.00000 -0.07675 -0.07496 2.20177 A58 2.49394 0.00036 0.00000 0.09613 0.07855 2.57249 A59 3.05848 -0.00092 0.00000 0.07808 0.06621 3.12470 D1 -2.84927 0.00026 0.00000 -0.01601 -0.01639 -2.86566 D2 0.30982 0.00036 0.00000 0.00471 0.00478 0.31460 D3 0.28314 0.00096 0.00000 -0.01222 -0.01220 0.27094 D4 -1.78326 0.00120 0.00000 -0.01461 -0.01446 -1.79772 D5 2.53795 0.00051 0.00000 -0.00790 -0.00843 2.52952 D6 -2.87715 0.00084 0.00000 -0.03458 -0.03534 -2.91249 D7 1.33964 0.00109 0.00000 -0.03698 -0.03760 1.30204 D8 -0.62234 0.00040 0.00000 -0.03026 -0.03157 -0.65391 D9 -3.05579 -0.00106 0.00000 -0.00402 -0.00458 -3.06038 D10 0.16225 -0.00064 0.00000 0.02249 0.02279 0.18505 D11 0.65784 -0.00124 0.00000 0.08409 0.08287 0.74071 D12 2.67329 0.00120 0.00000 -0.00531 -0.00410 2.66918 D13 0.39656 0.00039 0.00000 0.07144 0.07086 0.46741 D14 -2.58385 -0.00172 0.00000 0.04997 0.04792 -2.53594 D15 -0.56840 0.00073 0.00000 -0.03943 -0.03906 -0.60746 D16 -2.84513 -0.00009 0.00000 0.03732 0.03590 -2.80923 D17 3.01703 -0.00021 0.00000 -0.03601 -0.03577 2.98127 D18 0.86403 0.00110 0.00000 0.00396 0.00335 0.86738 D19 -1.21375 -0.00039 0.00000 -0.02809 -0.02842 -1.24217 D20 -1.51024 -0.00084 0.00000 -0.01718 -0.01764 -1.52787 D21 -0.24270 -0.00029 0.00000 -0.03136 -0.03063 -0.27334 D22 -2.39571 0.00102 0.00000 0.00860 0.00849 -2.38722 D23 1.80969 -0.00048 0.00000 -0.02345 -0.02328 1.78641 D24 1.51321 -0.00093 0.00000 -0.01254 -0.01250 1.50071 D25 -0.14812 -0.00009 0.00000 0.01495 0.01503 -0.13309 D26 2.93446 -0.00042 0.00000 -0.01979 -0.01803 2.91643 D27 3.11285 -0.00001 0.00000 0.01014 0.00972 3.12257 D28 -0.08775 -0.00034 0.00000 -0.02460 -0.02335 -0.11109 D29 -0.85284 -0.00013 0.00000 -0.07554 -0.07266 -0.92550 D30 -2.97522 0.00033 0.00000 -0.08562 -0.08363 -3.05885 D31 1.25725 0.00027 0.00000 -0.08302 -0.08136 1.17589 D32 -2.99930 -0.00011 0.00000 -0.05519 -0.05446 -3.05376 D33 1.16150 0.00035 0.00000 -0.06527 -0.06542 1.09608 D34 -0.88921 0.00029 0.00000 -0.06266 -0.06315 -0.95236 D35 1.10990 0.00017 0.00000 -0.08311 -0.08116 1.02874 D36 -1.01249 0.00063 0.00000 -0.09319 -0.09213 -1.10461 D37 -3.06320 0.00057 0.00000 -0.09059 -0.08986 3.13013 D38 0.75876 -0.00075 0.00000 -0.13903 -0.13977 0.61899 D39 -1.36363 -0.00028 0.00000 -0.14911 -0.15073 -1.51436 D40 2.86885 -0.00035 0.00000 -0.14650 -0.14846 2.72039 D41 -2.64288 -0.00017 0.00000 0.02635 0.02782 -2.61506 D42 -0.61386 0.00007 0.00000 0.03950 0.03990 -0.57396 D43 1.53880 -0.00015 0.00000 0.02316 0.02484 1.56365 D44 -0.58275 0.00021 0.00000 0.03506 0.03641 -0.54634 D45 1.44627 0.00045 0.00000 0.04821 0.04849 1.49476 D46 -2.68425 0.00024 0.00000 0.03187 0.03343 -2.65082 D47 1.60321 -0.00083 0.00000 0.04445 0.04563 1.64884 D48 -2.65095 -0.00059 0.00000 0.05760 0.05771 -2.59325 D49 -0.49829 -0.00081 0.00000 0.04126 0.04265 -0.45564 D50 2.52706 -0.00019 0.00000 0.03278 0.03317 2.56024 D51 0.69727 0.00049 0.00000 0.10134 0.10433 0.80160 D52 2.91528 -0.00022 0.00000 -0.04808 -0.04444 2.87084 D53 -0.16861 0.00008 0.00000 -0.01400 -0.01196 -0.18056 D54 -0.59026 0.00101 0.00000 0.04981 0.04987 -0.54039 D55 2.60903 0.00130 0.00000 0.08389 0.08236 2.69139 D56 0.88927 -0.00034 0.00000 -0.02686 -0.02756 0.86171 D57 -2.19462 -0.00004 0.00000 0.00723 0.00493 -2.18970 D58 1.12536 -0.00049 0.00000 -0.07404 -0.06762 1.05774 D59 -1.95853 -0.00019 0.00000 -0.03995 -0.03513 -1.99366 D60 2.67307 -0.00049 0.00000 -0.14229 -0.14031 2.53276 D61 -1.58578 -0.00055 0.00000 -0.14628 -0.14434 -1.73012 D62 0.51696 -0.00003 0.00000 -0.11408 -0.11304 0.40392 D63 -0.80362 0.00027 0.00000 -0.06971 -0.06912 -0.87274 D64 1.22072 0.00021 0.00000 -0.07370 -0.07315 1.14757 D65 -2.95973 0.00073 0.00000 -0.04150 -0.04185 -3.00158 D66 0.98416 0.00013 0.00000 -0.08562 -0.08435 0.89981 D67 3.00850 0.00007 0.00000 -0.08961 -0.08839 2.92012 D68 -1.17194 0.00060 0.00000 -0.05740 -0.05709 -1.22903 D69 0.75531 0.00079 0.00000 -0.05169 -0.05711 0.69819 D70 2.77965 0.00073 0.00000 -0.05568 -0.06115 2.71850 D71 -1.40080 0.00125 0.00000 -0.02348 -0.02985 -1.43065 D72 1.55029 0.00179 0.00000 -0.06808 -0.06624 1.48404 D73 -0.52988 -0.00069 0.00000 0.01515 0.01615 -0.51373 D74 2.11936 -0.00136 0.00000 0.04178 0.04682 2.16617 D75 -0.68918 0.00207 0.00000 -0.03023 -0.02358 -0.71276 D76 -2.76935 -0.00041 0.00000 0.05300 0.05882 -2.71053 D77 -0.12011 -0.00108 0.00000 0.07962 0.08948 -0.03063 D78 -2.65380 0.00031 0.00000 -0.09174 -0.09119 -2.74499 D79 1.54922 -0.00217 0.00000 -0.00852 -0.00879 1.54043 D80 -2.08473 -0.00284 0.00000 0.01811 0.02187 -2.06286 D81 -1.08175 -0.00121 0.00000 0.06084 0.06271 -1.01904 D82 1.03258 -0.00291 0.00000 0.00726 0.01211 1.04469 D83 0.22730 0.00017 0.00000 0.12298 0.12223 0.34953 D84 2.34740 -0.00036 0.00000 0.14089 0.14079 2.48820 D85 -1.87045 -0.00022 0.00000 0.13717 0.13753 -1.73292 D86 -1.91781 0.00029 0.00000 0.15106 0.15014 -1.76767 D87 0.20229 -0.00024 0.00000 0.16897 0.16870 0.37100 D88 2.26762 -0.00010 0.00000 0.16525 0.16545 2.43307 D89 2.27807 0.00056 0.00000 0.15821 0.15730 2.43537 D90 -1.88500 0.00002 0.00000 0.17612 0.17586 -1.70914 D91 0.18032 0.00016 0.00000 0.17240 0.17260 0.35293 D92 2.24665 -0.00073 0.00000 0.00794 0.00651 2.25316 D93 1.75358 -0.00128 0.00000 0.00107 -0.00082 1.75276 D94 0.73250 0.00050 0.00000 0.04660 0.04588 0.77839 D95 -2.90288 0.00026 0.00000 -0.02632 -0.02700 -2.92987 D96 3.03969 -0.00023 0.00000 0.05197 0.05013 3.08982 D97 -0.59569 -0.00048 0.00000 -0.02094 -0.02275 -0.61844 D98 -2.76228 0.00039 0.00000 -0.04373 -0.04448 -2.80676 D99 -2.95787 0.00123 0.00000 -0.09472 -0.09061 -3.04848 D100 2.68632 -0.00009 0.00000 0.02948 0.02598 2.71230 D101 2.42082 -0.00034 0.00000 0.02262 0.01913 2.43995 D102 -0.91384 -0.00141 0.00000 -0.06905 -0.06612 -0.97996 D103 -1.36977 -0.00036 0.00000 -0.08403 -0.07191 -1.44167 D104 -1.01985 -0.00164 0.00000 -0.07660 -0.07391 -1.09376 D105 -1.47578 -0.00059 0.00000 -0.09158 -0.07970 -1.55548 D106 2.77146 0.00171 0.00000 -0.10553 -0.11014 2.66132 D107 -2.60849 -0.00335 0.00000 0.18200 0.18338 -2.42511 Item Value Threshold Converged? Maximum Force 0.003491 0.000450 NO RMS Force 0.001068 0.000300 NO Maximum Displacement 0.233567 0.001800 NO RMS Displacement 0.043639 0.001200 NO Predicted change in Energy=-1.974364D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.276786 1.257480 -1.064609 2 8 0 0.621213 5.582028 -0.130468 3 6 0 0.831872 4.454718 -0.459089 4 6 0 0.420478 2.175195 -0.748488 5 8 0 -0.136963 3.524783 -0.747005 6 6 0 4.407029 3.729729 -1.308261 7 6 0 3.464636 4.281098 -0.244740 8 6 0 4.218286 1.594256 -0.247934 9 6 0 4.685236 2.401442 -1.323935 10 1 0 4.757701 4.371638 -2.093416 11 1 0 5.170050 1.939467 -2.160203 12 1 0 4.195587 0.534606 -0.333880 13 1 0 3.454259 5.367161 -0.244521 14 6 0 4.089668 2.211556 1.124719 15 1 0 3.232211 1.770429 1.613168 16 1 0 4.983247 1.912364 1.671364 17 6 0 3.938542 3.754184 1.115813 18 1 0 3.248154 4.054101 1.890596 19 1 0 4.897355 4.211726 1.328058 20 6 0 2.131861 3.728098 -0.712775 21 1 0 2.184371 3.695076 -1.816152 22 6 0 1.723132 2.372782 -0.191252 23 1 0 2.598726 1.717720 -0.253360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.514502 0.000000 3 C 3.437747 1.192978 0.000000 4 C 1.195119 3.468250 2.334357 0.000000 5 O 2.293705 2.277544 1.373432 1.460182 0.000000 6 C 5.301839 4.376141 3.745457 4.315381 4.583107 7 C 4.879825 3.128983 2.647175 3.735705 3.714270 8 C 4.581052 5.371690 4.437863 3.874453 4.790010 9 C 5.098780 5.296865 4.451103 4.309349 4.984812 10 H 6.008533 4.735899 4.253241 5.044274 5.146622 11 H 5.597629 6.170899 5.295287 4.960539 5.716182 12 H 4.588968 6.188214 5.166966 4.137014 5.280419 13 H 5.610946 2.843471 2.784871 4.432433 4.067398 14 C 4.976880 4.996574 4.260687 4.119852 4.805447 15 H 4.443722 4.938205 4.154670 3.694198 4.472081 16 H 5.965095 5.978325 5.313785 5.171424 5.887695 17 C 5.362533 3.987342 3.552810 4.283176 4.486920 18 H 5.383263 3.649668 3.394102 4.300094 4.323903 19 H 6.420604 4.721272 4.447594 5.338720 5.488363 20 C 3.468331 2.461341 1.510730 2.311194 2.278173 21 H 3.544571 2.974153 2.061051 2.561496 2.561379 22 C 2.450780 3.393697 2.280469 1.430546 2.257415 23 H 3.022997 4.342641 3.264238 2.280175 3.315592 6 7 8 9 10 6 C 0.000000 7 C 1.524201 0.000000 8 C 2.391686 2.790541 0.000000 9 C 1.357199 2.487495 1.423858 0.000000 10 H 1.073074 2.257834 3.377962 2.116370 0.000000 11 H 2.124392 3.472848 2.163747 1.071359 2.467782 12 H 3.347078 3.818172 1.063372 2.169111 4.258492 13 H 2.172671 1.086113 3.849489 3.387614 2.471526 14 C 2.885301 2.559119 1.510556 2.527186 3.933016 15 H 3.708612 3.131982 2.113547 3.337070 4.778303 16 H 3.537373 3.404194 2.090469 3.049561 4.502496 17 C 2.469051 1.534057 2.569699 2.887877 3.369187 18 H 3.417732 2.158252 3.400780 3.889691 4.272226 19 H 2.724504 2.128659 3.129862 3.217949 3.428055 20 C 2.351807 1.516956 3.020352 2.941641 3.035679 21 H 2.280211 2.109938 3.318066 2.858338 2.675189 22 C 3.208164 2.584061 2.614404 3.171412 4.101495 23 H 2.903611 2.705695 1.624268 2.442771 3.884618 11 12 13 14 15 11 H 0.000000 12 H 2.501733 0.000000 13 H 4.285191 4.889902 0.000000 14 C 3.468714 2.225060 3.498058 0.000000 15 H 4.245247 2.499269 4.054233 1.080929 0.000000 16 H 3.836214 2.557269 4.236041 1.089413 1.757742 17 C 3.942346 3.540249 2.164887 1.550039 2.163690 18 H 4.957251 4.269984 2.515021 2.165568 2.300517 19 H 4.171989 4.095818 2.427048 2.166653 2.968825 20 C 3.811146 3.821114 2.157436 3.083714 3.233149 21 H 3.480634 4.028733 2.622692 3.805222 4.069702 22 C 3.993216 3.084196 3.459183 2.712612 2.428184 23 H 3.208883 1.989022 3.748391 2.089470 1.971804 16 17 18 19 20 16 H 0.000000 17 C 2.189143 0.000000 18 H 2.765077 1.080219 0.000000 19 H 2.326436 1.083381 1.749616 0.000000 20 C 4.136594 2.570702 2.851303 3.470857 0.000000 21 H 4.813994 3.417167 3.873050 4.184886 1.105119 22 C 3.782812 2.919714 3.080035 3.970605 1.508617 23 H 3.070568 2.795877 3.236817 3.742278 2.114389 21 22 23 21 H 0.000000 22 C 2.145112 0.000000 23 H 2.554202 1.095275 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.449744 2.222015 0.064372 2 8 0 -1.939624 -2.257771 -0.163723 3 6 0 -1.645844 -1.120355 0.044062 4 6 0 -1.827086 1.205907 -0.025793 5 8 0 -2.530805 -0.070258 0.065394 6 6 0 1.846319 -0.626612 1.304803 7 6 0 0.994641 -1.232224 0.195269 8 6 0 2.044937 1.342577 -0.037958 9 6 0 2.270775 0.657346 1.189571 10 1 0 2.014821 -1.179688 2.208795 11 1 0 2.691450 1.186079 2.021006 12 1 0 2.133020 2.400837 -0.093513 13 1 0 0.859703 -2.301021 0.333494 14 6 0 2.027564 0.549701 -1.323580 15 1 0 1.298036 0.996152 -1.984547 16 1 0 3.013566 0.680323 -1.768056 17 6 0 1.700395 -0.954019 -1.138089 18 1 0 1.087841 -1.294612 -1.960068 19 1 0 2.619815 -1.526987 -1.147532 20 6 0 -0.315620 -0.492683 0.388791 21 1 0 -0.404955 -0.306703 1.474480 22 6 0 -0.493951 0.806515 -0.357003 23 1 0 0.435310 1.376823 -0.252842 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2903818 0.7009763 0.5563027 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 800.4787079852 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 4.32D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\final project\Dielsalder_react_prod_ENDO_Qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999958 0.007972 0.003364 0.003143 Ang= 1.05 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.505503268 A.U. after 15 cycles NFock= 15 Conv=0.91D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000593168 -0.000334105 -0.001648004 2 8 0.000471173 -0.001324642 -0.000095426 3 6 -0.002043805 0.002925394 -0.002459954 4 6 -0.003636378 -0.002730213 0.010005168 5 8 -0.000532352 0.001447914 -0.000251240 6 6 0.001325738 -0.006914491 0.001644481 7 6 0.005721339 0.003459527 -0.002643060 8 6 0.002841357 0.026819541 -0.000506573 9 6 -0.004610892 0.004338935 0.002566100 10 1 -0.000191665 -0.000429879 -0.000345244 11 1 0.000096879 0.000349761 -0.000303277 12 1 0.004527718 -0.008832892 0.000217163 13 1 0.000114615 -0.003248795 -0.001377867 14 6 0.002252874 -0.006928684 0.003156051 15 1 0.000957375 -0.000546724 0.002465435 16 1 0.000054326 0.000858966 0.000562698 17 6 0.002260231 -0.000834041 0.001344812 18 1 -0.000667873 -0.001414605 -0.000231679 19 1 0.000059543 0.000465984 0.001116512 20 6 -0.006288856 0.001215535 0.002294558 21 1 0.001149706 0.001283738 -0.001410480 22 6 0.014190611 0.012276853 -0.013505203 23 1 -0.018644831 -0.021903077 -0.000594970 ------------------------------------------------------------------- Cartesian Forces: Max 0.026819541 RMS 0.006177874 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012099594 RMS 0.001639565 Search for a saddle point. Step number 48 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 47 48 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01452 -0.00150 0.00390 0.00459 0.00927 Eigenvalues --- 0.01078 0.01393 0.01463 0.01792 0.01970 Eigenvalues --- 0.02293 0.02335 0.02611 0.03036 0.03256 Eigenvalues --- 0.03426 0.03564 0.03968 0.04021 0.04151 Eigenvalues --- 0.04223 0.04446 0.04722 0.05106 0.06091 Eigenvalues --- 0.06615 0.07682 0.07997 0.08037 0.08691 Eigenvalues --- 0.09917 0.11918 0.12116 0.12359 0.12803 Eigenvalues --- 0.13277 0.14282 0.15405 0.16275 0.17483 Eigenvalues --- 0.20835 0.21856 0.22789 0.23520 0.24112 Eigenvalues --- 0.24760 0.25084 0.26988 0.27849 0.29111 Eigenvalues --- 0.29641 0.30019 0.30681 0.30777 0.31586 Eigenvalues --- 0.33059 0.34552 0.35593 0.35646 0.42780 Eigenvalues --- 0.55331 0.85492 0.868601000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D107 R18 D106 D77 D74 1 0.74392 -0.20159 -0.17550 0.15051 0.12625 D82 D80 R17 D81 D63 1 0.12598 0.12322 -0.12028 0.12003 -0.10927 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00089 -0.00865 -0.00348 -0.01452 2 R2 -0.00098 -0.00429 -0.00013 -0.00150 3 R3 -0.00886 0.00209 0.00217 0.00390 4 R4 0.00649 0.01589 -0.00131 0.00459 5 R5 0.00211 -0.02771 -0.00282 0.00927 6 R6 0.01127 0.03795 0.00054 0.01078 7 R7 0.00544 0.01496 0.00094 0.01393 8 R8 -0.01235 -0.00309 0.00003 0.01463 9 R9 -0.00081 -0.00084 -0.00054 0.01792 10 R10 -0.03074 -0.01824 0.00047 0.01970 11 R11 0.00226 0.02275 0.00113 0.02293 12 R12 -0.11618 -0.02022 0.00214 0.02335 13 R13 -0.21547 -0.01306 0.00177 0.02611 14 R14 -0.02149 0.03922 -0.00220 0.03036 15 R15 0.00064 0.00910 -0.00094 0.03256 16 R16 -0.03443 -0.00331 -0.00062 0.03426 17 R17 -0.15170 -0.12028 -0.00133 0.03564 18 R18 -0.15510 -0.20159 -0.00031 0.03968 19 R19 -0.00088 0.00002 0.00213 0.04021 20 R20 -0.20961 -0.08503 0.00254 0.04151 21 R21 -0.10016 -0.07728 0.00067 0.04223 22 R22 -0.00154 0.00133 0.00013 0.04446 23 R23 -0.00120 -0.00540 0.00133 0.04722 24 R24 -0.03343 0.00348 -0.00190 0.05106 25 R25 -0.00157 -0.00010 0.00122 0.06091 26 R26 -0.00145 0.00000 0.00265 0.06615 27 R27 0.03282 -0.08910 0.00228 0.07682 28 R28 0.03031 0.00921 -0.00073 0.07997 29 R29 0.01674 0.05904 0.00386 0.08037 30 A1 0.00081 -0.00877 0.00307 0.08691 31 A2 -0.00523 0.01111 -0.00087 0.09917 32 A3 0.00505 -0.00408 -0.00617 0.11918 33 A4 -0.00738 0.01197 0.00485 0.12116 34 A5 -0.01016 0.00113 0.00195 0.12359 35 A6 0.01939 -0.01432 -0.00480 0.12803 36 A7 -0.00601 0.00293 -0.00189 0.13277 37 A8 -0.00343 -0.01256 0.00295 0.14282 38 A9 0.00337 0.00214 -0.00180 0.15405 39 A10 -0.00013 0.01300 0.00215 0.16275 40 A11 -0.02380 -0.01785 0.00238 0.17483 41 A12 -0.00278 -0.01494 -0.00305 0.20835 42 A13 0.12339 0.01010 0.00007 0.21856 43 A14 0.06968 0.04645 0.00320 0.22789 44 A15 0.00315 0.03816 -0.01225 0.23520 45 A16 0.06231 -0.01407 0.00392 0.24112 46 A17 -0.15661 -0.00585 -0.00163 0.24760 47 A18 -0.10494 -0.01778 -0.00400 0.25084 48 A19 -0.00625 -0.05508 0.00381 0.26988 49 A20 0.05097 0.00043 -0.00129 0.27849 50 A21 0.12505 0.03426 -0.00012 0.29111 51 A22 0.15341 0.05868 -0.00059 0.29641 52 A23 -0.04296 0.02388 0.00021 0.30019 53 A24 -0.03009 0.05147 0.00055 0.30681 54 A25 -0.10682 0.03814 0.00275 0.30777 55 A26 -0.12242 0.01409 -0.00186 0.31586 56 A27 -0.02578 -0.00810 0.00012 0.33059 57 A28 0.01199 0.01001 -0.00069 0.34552 58 A29 0.01329 0.00003 0.00022 0.35593 59 A30 0.02327 -0.00804 0.00010 0.35646 60 A31 -0.00659 0.03557 0.00589 0.42780 61 A32 -0.02795 -0.02852 -0.00631 0.55331 62 A33 -0.00444 0.00182 -0.00142 0.85492 63 A34 -0.00058 -0.00525 -0.00044 0.86860 64 A35 0.01724 0.00631 0.000001000.00000 65 A36 0.00373 0.01255 0.000001000.00000 66 A37 -0.01524 0.00636 0.000001000.00000 67 A38 0.01358 -0.01275 0.000001000.00000 68 A39 0.00047 0.00641 0.000001000.00000 69 A40 -0.00271 -0.01855 0.000001000.00000 70 A41 0.00028 0.00522 0.000001000.00000 71 A42 0.09238 0.01575 0.000001000.00000 72 A43 -0.04192 -0.04931 0.000001000.00000 73 A44 0.00569 -0.02844 0.000001000.00000 74 A45 -0.09622 0.04772 0.000001000.00000 75 A46 0.06052 0.01957 0.000001000.00000 76 A47 -0.03622 -0.07775 0.000001000.00000 77 A48 -0.04562 -0.04288 0.000001000.00000 78 A49 0.03943 -0.01676 0.000001000.00000 79 A50 0.02767 0.00054 0.000001000.00000 80 A51 -0.09020 -0.04891 0.000001000.00000 81 A52 -0.02311 -0.02405 0.000001000.00000 82 A53 -0.05567 0.01275 0.000001000.00000 83 A54 -0.02858 0.00015 0.000001000.00000 84 A55 0.00608 -0.03110 0.000001000.00000 85 A56 -0.07878 -0.01130 0.000001000.00000 86 A57 -0.08981 -0.02715 0.000001000.00000 87 A58 -0.02363 0.02956 0.000001000.00000 88 A59 0.03873 0.08889 0.000001000.00000 89 D1 0.01744 -0.04002 0.000001000.00000 90 D2 0.00216 0.00253 0.000001000.00000 91 D3 -0.17386 -0.00970 0.000001000.00000 92 D4 -0.06707 -0.04110 0.000001000.00000 93 D5 -0.02146 0.00179 0.000001000.00000 94 D6 -0.15712 -0.05639 0.000001000.00000 95 D7 -0.05033 -0.08780 0.000001000.00000 96 D8 -0.00472 -0.04491 0.000001000.00000 97 D9 0.01577 0.03471 0.000001000.00000 98 D10 0.00238 0.04405 0.000001000.00000 99 D11 0.14995 0.01606 0.000001000.00000 100 D12 -0.01382 -0.06137 0.000001000.00000 101 D13 0.07599 -0.03423 0.000001000.00000 102 D14 0.16837 0.00462 0.000001000.00000 103 D15 0.00460 -0.07282 0.000001000.00000 104 D16 0.09441 -0.04567 0.000001000.00000 105 D17 -0.01976 0.03541 0.000001000.00000 106 D18 -0.00730 0.00889 0.000001000.00000 107 D19 0.11057 0.01687 0.000001000.00000 108 D20 0.08915 0.01803 0.000001000.00000 109 D21 -0.02174 0.06208 0.000001000.00000 110 D22 -0.00928 0.03556 0.000001000.00000 111 D23 0.10859 0.04354 0.000001000.00000 112 D24 0.08717 0.04470 0.000001000.00000 113 D25 0.00393 0.02813 0.000001000.00000 114 D26 -0.00174 0.05263 0.000001000.00000 115 D27 0.00570 0.00195 0.000001000.00000 116 D28 0.00003 0.02644 0.000001000.00000 117 D29 -0.02448 -0.03213 0.000001000.00000 118 D30 -0.01680 -0.05350 0.000001000.00000 119 D31 -0.01664 -0.05588 0.000001000.00000 120 D32 0.00455 -0.02389 0.000001000.00000 121 D33 0.01223 -0.04527 0.000001000.00000 122 D34 0.01240 -0.04764 0.000001000.00000 123 D35 0.04162 -0.03225 0.000001000.00000 124 D36 0.04929 -0.05363 0.000001000.00000 125 D37 0.04946 -0.05600 0.000001000.00000 126 D38 0.04979 0.01760 0.000001000.00000 127 D39 0.05747 -0.00378 0.000001000.00000 128 D40 0.05763 -0.00616 0.000001000.00000 129 D41 0.08293 -0.02373 0.000001000.00000 130 D42 0.00450 -0.03941 0.000001000.00000 131 D43 -0.07746 -0.01574 0.000001000.00000 132 D44 0.14947 -0.04498 0.000001000.00000 133 D45 0.07105 -0.06067 0.000001000.00000 134 D46 -0.01092 -0.03699 0.000001000.00000 135 D47 0.08062 -0.00954 0.000001000.00000 136 D48 0.00220 -0.02522 0.000001000.00000 137 D49 -0.07977 -0.00155 0.000001000.00000 138 D50 0.03236 -0.03102 0.000001000.00000 139 D51 -0.04534 -0.06084 0.000001000.00000 140 D52 -0.00351 0.05138 0.000001000.00000 141 D53 0.00206 0.02683 0.000001000.00000 142 D54 -0.00252 -0.07472 0.000001000.00000 143 D55 0.00305 -0.09927 0.000001000.00000 144 D56 -0.05463 -0.01283 0.000001000.00000 145 D57 -0.04906 -0.03737 0.000001000.00000 146 D58 -0.04574 -0.02507 0.000001000.00000 147 D59 -0.04017 -0.04961 0.000001000.00000 148 D60 -0.02159 0.02638 0.000001000.00000 149 D61 -0.01898 0.04249 0.000001000.00000 150 D62 -0.01930 0.05804 0.000001000.00000 151 D63 -0.01529 -0.10927 0.000001000.00000 152 D64 -0.01268 -0.09316 0.000001000.00000 153 D65 -0.01300 -0.07762 0.000001000.00000 154 D66 -0.09903 -0.03376 0.000001000.00000 155 D67 -0.09641 -0.01765 0.000001000.00000 156 D68 -0.09673 -0.00210 0.000001000.00000 157 D69 -0.13226 -0.04829 0.000001000.00000 158 D70 -0.12965 -0.03218 0.000001000.00000 159 D71 -0.12997 -0.01664 0.000001000.00000 160 D72 -0.12431 -0.08230 0.000001000.00000 161 D73 0.02248 -0.00585 0.000001000.00000 162 D74 0.11212 0.12625 0.000001000.00000 163 D75 -0.16437 -0.05805 0.000001000.00000 164 D76 -0.01758 0.01841 0.000001000.00000 165 D77 0.07207 0.15051 0.000001000.00000 166 D78 -0.10032 -0.08534 0.000001000.00000 167 D79 0.04647 -0.00888 0.000001000.00000 168 D80 0.13611 0.12322 0.000001000.00000 169 D81 0.08336 0.12003 0.000001000.00000 170 D82 0.10759 0.12598 0.000001000.00000 171 D83 0.03945 -0.00725 0.000001000.00000 172 D84 0.02287 0.01396 0.000001000.00000 173 D85 0.02189 0.01310 0.000001000.00000 174 D86 0.02893 0.02654 0.000001000.00000 175 D87 0.01235 0.04775 0.000001000.00000 176 D88 0.01137 0.04689 0.000001000.00000 177 D89 0.02417 0.02374 0.000001000.00000 178 D90 0.00759 0.04494 0.000001000.00000 179 D91 0.00661 0.04409 0.000001000.00000 180 D92 0.03358 0.01614 0.000001000.00000 181 D93 0.05193 0.01229 0.000001000.00000 182 D94 -0.00809 0.06639 0.000001000.00000 183 D95 -0.12907 0.00348 0.000001000.00000 184 D96 0.15766 0.07639 0.000001000.00000 185 D97 0.03667 0.01348 0.000001000.00000 186 D98 -0.17177 -0.01105 0.000001000.00000 187 D99 -0.18485 -0.05801 0.000001000.00000 188 D100 0.05465 0.07064 0.000001000.00000 189 D101 0.05934 0.07464 0.000001000.00000 190 D102 -0.01784 0.01537 0.000001000.00000 191 D103 -0.03488 -0.01748 0.000001000.00000 192 D104 -0.01311 0.02361 0.000001000.00000 193 D105 -0.03015 -0.00924 0.000001000.00000 194 D106 -0.19573 -0.17550 0.000001000.00000 195 D107 -0.18408 0.74392 0.000001000.00000 RFO step: Lambda0=7.895544030D-04 Lambda=-4.70857479D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05167073 RMS(Int)= 0.01246285 Iteration 2 RMS(Cart)= 0.00235441 RMS(Int)= 0.00086329 Iteration 3 RMS(Cart)= 0.00001844 RMS(Int)= 0.00083324 Iteration 4 RMS(Cart)= 0.00000032 RMS(Int)= 0.00083324 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25845 0.00035 0.00000 -0.00433 -0.00433 2.25412 R2 2.25440 -0.00136 0.00000 -0.00269 -0.00269 2.25171 R3 2.59541 0.00017 0.00000 -0.00551 -0.00524 2.59017 R4 2.85487 0.00166 0.00000 0.00169 0.00143 2.85629 R5 2.75934 0.00213 0.00000 0.00132 0.00167 2.76101 R6 2.70334 0.00076 0.00000 0.01486 0.01476 2.71810 R7 2.88032 -0.00246 0.00000 -0.01092 -0.01122 2.86910 R8 2.56474 -0.00790 0.00000 -0.01632 -0.01735 2.54738 R9 2.02782 -0.00007 0.00000 0.00024 0.00024 2.02806 R10 2.05246 -0.00252 0.00000 -0.01202 -0.01178 2.04067 R11 2.89895 0.00454 0.00000 0.04371 0.04356 2.94250 R12 2.86663 0.00322 0.00000 0.05195 0.05226 2.91889 R13 3.98720 0.00208 0.00000 0.02655 0.02651 4.01372 R14 2.69070 -0.00336 0.00000 -0.02673 -0.02736 2.66334 R15 2.00948 0.01210 0.00000 0.07500 0.07655 2.08603 R16 2.85454 0.00115 0.00000 -0.01601 -0.01642 2.83812 R17 4.94051 -0.00014 0.00000 0.02753 0.02845 4.96896 R18 3.06942 0.00183 0.00000 0.07476 0.07381 3.14324 R19 2.02457 0.00013 0.00000 0.00053 0.00053 2.02510 R20 3.75871 0.00368 0.00000 0.05133 0.05099 3.80969 R21 4.95617 -0.00082 0.00000 0.04703 0.04678 5.00295 R22 2.04266 0.00058 0.00000 0.00149 0.00149 2.04415 R23 2.05869 0.00009 0.00000 -0.00036 -0.00036 2.05833 R24 2.92915 0.00007 0.00000 0.00805 0.00777 2.93692 R25 2.04132 -0.00013 0.00000 0.00019 0.00019 2.04151 R26 2.04729 0.00047 0.00000 0.00277 0.00277 2.05006 R27 2.08837 0.00092 0.00000 0.01527 0.01565 2.10403 R28 2.85087 0.00064 0.00000 0.00485 0.00564 2.85652 R29 2.06977 0.00063 0.00000 -0.03729 -0.03713 2.03264 A1 2.18096 0.00021 0.00000 -0.00250 -0.00223 2.17873 A2 2.28194 -0.00035 0.00000 -0.00371 -0.00344 2.27850 A3 1.81950 0.00019 0.00000 0.00739 0.00641 1.82591 A4 2.07975 -0.00003 0.00000 -0.00714 -0.00693 2.07283 A5 2.40440 -0.00045 0.00000 -0.00697 -0.00670 2.39770 A6 1.79218 0.00068 0.00000 0.01795 0.01691 1.80908 A7 1.93555 -0.00011 0.00000 0.01241 0.01174 1.94729 A8 2.08155 0.00009 0.00000 -0.01018 -0.01065 2.07090 A9 2.09001 0.00029 0.00000 0.00764 0.00786 2.09787 A10 2.10600 -0.00037 0.00000 0.00284 0.00313 2.10912 A11 1.94741 0.00039 0.00000 0.00528 0.00491 1.95232 A12 1.87925 -0.00049 0.00000 -0.03295 -0.03273 1.84652 A13 1.76814 -0.00019 0.00000 -0.01767 -0.01721 1.75093 A14 1.32330 -0.00028 0.00000 -0.03204 -0.03128 1.29202 A15 1.92435 0.00020 0.00000 0.00420 0.00386 1.92822 A16 1.93499 -0.00081 0.00000 0.00067 0.00062 1.93561 A17 2.00407 0.00091 0.00000 0.03752 0.03701 2.04108 A18 2.42277 0.00079 0.00000 0.00947 0.00665 2.42942 A19 2.10696 0.00141 0.00000 0.01509 0.01424 2.12120 A20 2.07483 0.00187 0.00000 0.05262 0.05298 2.12780 A21 1.73205 -0.00073 0.00000 -0.01322 -0.01273 1.71932 A22 1.85603 -0.00014 0.00000 -0.01711 -0.01718 1.83885 A23 2.07015 -0.00345 0.00000 -0.05931 -0.05924 2.01090 A24 1.85263 -0.00158 0.00000 -0.03402 -0.03400 1.81864 A25 1.34626 0.00295 0.00000 0.01936 0.01801 1.36427 A26 1.45763 0.00332 0.00000 0.01177 0.00996 1.46759 A27 2.07017 0.00174 0.00000 0.00907 0.00811 2.07827 A28 2.12209 -0.00128 0.00000 -0.01028 -0.00979 2.11231 A29 2.08728 -0.00039 0.00000 0.00134 0.00182 2.08910 A30 1.88746 0.00153 0.00000 0.01977 0.01882 1.90628 A31 1.84824 0.00213 0.00000 0.04030 0.04170 1.88994 A32 1.99301 -0.00370 0.00000 -0.06351 -0.06525 1.92777 A33 1.88792 -0.00120 0.00000 -0.00980 -0.01078 1.87715 A34 1.90859 0.00116 0.00000 0.00645 0.00666 1.91525 A35 1.93497 0.00017 0.00000 0.00955 0.01135 1.94632 A36 1.95741 0.00044 0.00000 0.01673 0.01238 1.96978 A37 1.92125 0.00064 0.00000 0.02085 0.02307 1.94432 A38 1.87769 -0.00032 0.00000 -0.02883 -0.02847 1.84922 A39 1.91188 -0.00083 0.00000 -0.00671 -0.00693 1.90495 A40 1.91017 -0.00004 0.00000 0.00138 0.00389 1.91405 A41 1.88374 0.00010 0.00000 -0.00456 -0.00508 1.87866 A42 2.12808 0.00076 0.00000 0.01783 0.01746 2.14554 A43 1.79560 -0.00001 0.00000 -0.01035 -0.01011 1.78549 A44 1.71218 0.00097 0.00000 0.03303 0.03207 1.74425 A45 1.85167 -0.00095 0.00000 -0.02036 -0.02042 1.83125 A46 2.04753 -0.00098 0.00000 0.00651 0.00555 2.05308 A47 3.50778 0.00096 0.00000 0.02268 0.02196 3.52974 A48 1.95595 0.00072 0.00000 -0.02696 -0.02728 1.92867 A49 0.76257 0.00084 0.00000 0.01656 0.01662 0.77919 A50 0.93435 0.00038 0.00000 -0.00096 -0.00056 0.93379 A51 2.53132 0.00222 0.00000 0.06183 0.06229 2.59361 A52 1.80918 0.00022 0.00000 0.01572 0.01312 1.82231 A53 2.24371 -0.00011 0.00000 0.04017 0.04188 2.28559 A54 1.57225 -0.00076 0.00000 -0.00903 -0.00979 1.56246 A55 0.34139 0.00225 0.00000 0.01482 0.01339 0.35477 A56 4.05289 0.00011 0.00000 0.05589 0.05501 4.10789 A57 2.20177 0.00184 0.00000 0.06397 0.06439 2.26616 A58 2.57249 -0.00365 0.00000 -0.01466 -0.01224 2.56025 A59 3.12470 -0.00091 0.00000 -0.00855 -0.00911 3.11559 D1 -2.86566 0.00088 0.00000 0.02027 0.02048 -2.84518 D2 0.31460 -0.00032 0.00000 -0.00879 -0.00870 0.30590 D3 0.27094 -0.00019 0.00000 -0.02648 -0.02674 0.24420 D4 -1.79772 0.00062 0.00000 -0.00162 -0.00154 -1.79926 D5 2.52952 -0.00011 0.00000 0.02534 0.02573 2.55526 D6 -2.91249 0.00113 0.00000 0.00502 0.00484 -2.90765 D7 1.30204 0.00193 0.00000 0.02988 0.03004 1.33208 D8 -0.65391 0.00121 0.00000 0.05684 0.05732 -0.59659 D9 -3.06038 0.00035 0.00000 -0.02151 -0.02193 -3.08231 D10 0.18505 -0.00108 0.00000 -0.05006 -0.05042 0.13462 D11 0.74071 -0.00063 0.00000 -0.00501 -0.00600 0.73471 D12 2.66918 0.00004 0.00000 0.05218 0.05274 2.72192 D13 0.46741 -0.00180 0.00000 -0.01179 -0.01166 0.45576 D14 -2.53594 0.00129 0.00000 0.03271 0.03146 -2.50448 D15 -0.60746 0.00196 0.00000 0.08990 0.09019 -0.51727 D16 -2.80923 0.00012 0.00000 0.02594 0.02580 -2.78343 D17 2.98127 0.00013 0.00000 -0.02485 -0.02556 2.95571 D18 0.86738 -0.00002 0.00000 -0.01171 -0.01216 0.85522 D19 -1.24217 -0.00075 0.00000 -0.03155 -0.03223 -1.27441 D20 -1.52787 -0.00081 0.00000 -0.01628 -0.01672 -1.54459 D21 -0.27334 0.00017 0.00000 -0.02166 -0.02194 -0.29527 D22 -2.38722 0.00001 0.00000 -0.00852 -0.00854 -2.39576 D23 1.78641 -0.00071 0.00000 -0.02837 -0.02861 1.75780 D24 1.50071 -0.00078 0.00000 -0.01309 -0.01310 1.48761 D25 -0.13309 -0.00059 0.00000 0.01796 0.01803 -0.11506 D26 2.91643 0.00020 0.00000 0.01969 0.01996 2.93639 D27 3.12257 -0.00067 0.00000 0.01444 0.01408 3.13665 D28 -0.11109 0.00012 0.00000 0.01617 0.01601 -0.09508 D29 -0.92550 0.00042 0.00000 -0.08683 -0.08811 -1.01362 D30 -3.05885 0.00072 0.00000 -0.10460 -0.10495 3.11938 D31 1.17589 0.00043 0.00000 -0.09394 -0.09467 1.08123 D32 -3.05376 0.00014 0.00000 -0.07497 -0.07601 -3.12976 D33 1.09608 0.00044 0.00000 -0.09274 -0.09285 1.00323 D34 -0.95236 0.00015 0.00000 -0.08208 -0.08256 -1.03492 D35 1.02874 0.00036 0.00000 -0.10921 -0.11111 0.91762 D36 -1.10461 0.00066 0.00000 -0.12698 -0.12795 -1.23257 D37 3.13013 0.00037 0.00000 -0.11632 -0.11767 3.01246 D38 0.61899 -0.00035 0.00000 -0.17101 -0.17193 0.44706 D39 -1.51436 -0.00005 0.00000 -0.18878 -0.18877 -1.70313 D40 2.72039 -0.00033 0.00000 -0.17812 -0.17848 2.54190 D41 -2.61506 0.00036 0.00000 0.06276 0.06265 -2.55240 D42 -0.57396 0.00003 0.00000 0.04308 0.04273 -0.53123 D43 1.56365 -0.00085 0.00000 -0.01156 -0.01158 1.55207 D44 -0.54634 0.00035 0.00000 0.05957 0.05932 -0.48702 D45 1.49476 0.00002 0.00000 0.03989 0.03940 1.53415 D46 -2.65082 -0.00086 0.00000 -0.01476 -0.01491 -2.66573 D47 1.64884 0.00066 0.00000 0.09601 0.09636 1.74520 D48 -2.59325 0.00033 0.00000 0.07632 0.07643 -2.51681 D49 -0.45564 -0.00055 0.00000 0.02168 0.02213 -0.43351 D50 2.56024 -0.00004 0.00000 0.03614 0.03636 2.59660 D51 0.80160 0.00105 0.00000 0.12231 0.12224 0.92383 D52 2.87084 -0.00016 0.00000 -0.02244 -0.02255 2.84828 D53 -0.18056 -0.00088 0.00000 -0.02350 -0.02382 -0.20439 D54 -0.54039 -0.00141 0.00000 0.00400 0.00588 -0.53452 D55 2.69139 -0.00213 0.00000 0.00294 0.00461 2.69600 D56 0.86171 0.00170 0.00000 0.02286 0.02291 0.88461 D57 -2.18970 0.00098 0.00000 0.02181 0.02164 -2.16805 D58 1.05774 0.00301 0.00000 0.02458 0.02375 1.08149 D59 -1.99366 0.00229 0.00000 0.02352 0.02248 -1.97118 D60 2.53276 0.00067 0.00000 -0.11305 -0.11330 2.41946 D61 -1.73012 0.00108 0.00000 -0.09479 -0.09427 -1.82439 D62 0.40392 0.00051 0.00000 -0.09350 -0.09243 0.31149 D63 -0.87274 0.00018 0.00000 -0.07604 -0.07638 -0.94912 D64 1.14757 0.00059 0.00000 -0.05777 -0.05735 1.09022 D65 -3.00158 0.00003 0.00000 -0.05649 -0.05551 -3.05709 D66 0.89981 0.00029 0.00000 -0.09792 -0.09880 0.80101 D67 2.92012 0.00070 0.00000 -0.07966 -0.07977 2.84035 D68 -1.22903 0.00013 0.00000 -0.07837 -0.07793 -1.30696 D69 0.69819 -0.00102 0.00000 -0.10151 -0.10137 0.59682 D70 2.71850 -0.00061 0.00000 -0.08325 -0.08234 2.63616 D71 -1.43065 -0.00117 0.00000 -0.08196 -0.08050 -1.51115 D72 1.48404 0.00083 0.00000 0.01910 0.01907 1.50311 D73 -0.51373 0.00016 0.00000 -0.03631 -0.03653 -0.55026 D74 2.16617 -0.00085 0.00000 -0.02114 -0.02125 2.14492 D75 -0.71276 0.00025 0.00000 0.02244 0.02218 -0.69057 D76 -2.71053 -0.00043 0.00000 -0.03296 -0.03342 -2.74394 D77 -0.03063 -0.00144 0.00000 -0.01779 -0.01814 -0.04877 D78 -2.74499 0.00306 0.00000 0.07670 0.07647 -2.66851 D79 1.54043 0.00239 0.00000 0.02129 0.02087 1.56130 D80 -2.06286 0.00138 0.00000 0.03646 0.03615 -2.02671 D81 -1.01904 -0.00106 0.00000 -0.01860 -0.01854 -1.03758 D82 1.04469 0.00178 0.00000 0.03897 0.03855 1.08324 D83 0.34953 -0.00084 0.00000 0.12942 0.12752 0.47704 D84 2.48820 -0.00031 0.00000 0.16267 0.16074 2.64894 D85 -1.73292 -0.00070 0.00000 0.15399 0.15279 -1.58013 D86 -1.76767 -0.00115 0.00000 0.14256 0.14211 -1.62557 D87 0.37100 -0.00062 0.00000 0.17581 0.17533 0.54633 D88 2.43307 -0.00101 0.00000 0.16713 0.16738 2.60045 D89 2.43537 -0.00052 0.00000 0.14470 0.14414 2.57951 D90 -1.70914 0.00002 0.00000 0.17795 0.17737 -1.53178 D91 0.35293 -0.00037 0.00000 0.16927 0.16941 0.52234 D92 2.25316 0.00038 0.00000 0.00427 0.00426 2.25742 D93 1.75276 0.00095 0.00000 0.01075 0.01117 1.76393 D94 0.77839 -0.00209 0.00000 -0.09224 -0.09247 0.68592 D95 -2.92987 0.00009 0.00000 -0.02238 -0.02243 -2.95230 D96 3.08982 -0.00094 0.00000 -0.03719 -0.03694 3.05288 D97 -0.61844 0.00124 0.00000 0.03267 0.03310 -0.58534 D98 -2.80676 0.00041 0.00000 -0.03278 -0.03337 -2.84013 D99 -3.04848 -0.00023 0.00000 -0.01781 -0.01784 -3.06632 D100 2.71230 -0.00070 0.00000 -0.04681 -0.04644 2.66586 D101 2.43995 -0.00040 0.00000 -0.04377 -0.04339 2.39656 D102 -0.97996 0.00249 0.00000 0.01885 0.01870 -0.96126 D103 -1.44167 0.00039 0.00000 0.01602 0.01590 -1.42577 D104 -1.09376 0.00263 0.00000 0.01588 0.01593 -1.07783 D105 -1.55548 0.00053 0.00000 0.01305 0.01313 -1.54234 D106 2.66132 0.00278 0.00000 0.05519 0.05458 2.71590 D107 -2.42511 -0.00044 0.00000 0.33014 0.32998 -2.09513 Item Value Threshold Converged? Maximum Force 0.012100 0.000450 NO RMS Force 0.001640 0.000300 NO Maximum Displacement 0.343466 0.001800 NO RMS Displacement 0.051439 0.001200 NO Predicted change in Energy=-2.841619D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.325766 1.240451 -1.022357 2 8 0 0.574196 5.582987 -0.221541 3 6 0 0.797494 4.452145 -0.523429 4 6 0 0.384556 2.157093 -0.742985 5 8 0 -0.160705 3.511462 -0.798523 6 6 0 4.385711 3.762669 -1.298918 7 6 0 3.460296 4.293217 -0.218528 8 6 0 4.246772 1.640693 -0.236845 9 6 0 4.684816 2.448270 -1.305626 10 1 0 4.708842 4.404575 -2.095978 11 1 0 5.175254 1.997677 -2.145174 12 1 0 4.220615 0.540097 -0.317825 13 1 0 3.440316 5.372762 -0.200740 14 6 0 4.083475 2.184017 1.153746 15 1 0 3.175832 1.786076 1.587264 16 1 0 4.918178 1.831876 1.758449 17 6 0 4.014912 3.736400 1.125694 18 1 0 3.429908 4.080464 1.966220 19 1 0 5.013293 4.147900 1.229599 20 6 0 2.109756 3.725029 -0.707434 21 1 0 2.202307 3.679514 -1.816049 22 6 0 1.714019 2.347194 -0.227948 23 1 0 2.585788 1.719068 -0.277445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.506535 0.000000 3 C 3.438840 1.191555 0.000000 4 C 1.192828 3.470536 2.342219 0.000000 5 O 2.287977 2.272488 1.370658 1.461065 0.000000 6 C 5.351269 4.359122 3.735246 4.346973 4.580763 7 C 4.929481 3.161185 2.684909 3.781303 3.749557 8 C 4.656751 5.387925 4.459138 3.929321 4.820904 9 C 5.161880 5.281940 4.442817 4.346675 4.986642 10 H 6.042485 4.690146 4.215901 5.057788 5.117961 11 H 5.665274 6.142032 5.274397 4.994231 5.707668 12 H 4.653648 6.223856 5.202322 4.184589 5.315642 13 H 5.651055 2.873895 2.817122 4.469030 4.097454 14 C 5.006710 5.075377 4.330703 4.156959 4.856596 15 H 4.401025 4.945384 4.149632 3.654988 4.449879 16 H 5.965033 6.071357 5.390067 5.188128 5.929096 17 C 5.448429 4.130793 3.685605 4.377860 4.603150 18 H 5.576949 3.898585 3.642267 4.507030 4.567283 19 H 6.483064 4.885782 4.575876 5.411064 5.593620 20 C 3.493433 2.458871 1.511485 2.331524 2.282301 21 H 3.601407 2.969244 2.059448 2.602586 2.578260 22 C 2.452894 3.430684 2.314767 1.438358 2.279401 23 H 3.043208 4.356546 3.275395 2.292164 3.320756 6 7 8 9 10 6 C 0.000000 7 C 1.518261 0.000000 8 C 2.376990 2.766724 0.000000 9 C 1.348018 2.466792 1.409381 0.000000 10 H 1.073202 2.257452 3.362874 2.110062 0.000000 11 H 2.110622 3.452905 2.152031 1.071637 2.452166 12 H 3.372650 3.830647 1.103882 2.198263 4.281867 13 H 2.166141 1.079877 3.818379 3.364849 2.477595 14 C 2.932413 2.592337 1.501869 2.545575 3.985306 15 H 3.701455 3.102831 2.120242 3.329317 4.772099 16 H 3.654994 3.477364 2.113892 3.134160 4.638880 17 C 2.452942 1.557105 2.510430 2.831849 3.362613 18 H 3.416969 2.195292 3.387218 3.865725 4.271085 19 H 2.633564 2.128377 3.004014 3.069854 3.349333 20 C 2.351859 1.544611 3.022044 2.935793 3.024085 21 H 2.245349 2.123968 3.290975 2.817684 2.624270 22 C 3.207566 2.614684 2.629460 3.161841 4.085500 23 H 2.908510 2.719278 1.663328 2.448430 3.876386 11 12 13 14 15 11 H 0.000000 12 H 2.524892 0.000000 13 H 4.264040 4.896655 0.000000 14 C 3.479882 2.210612 3.523689 0.000000 15 H 4.239524 2.504676 4.016370 1.081716 0.000000 16 H 3.915591 2.542873 4.308176 1.089220 1.751334 17 C 3.881769 3.513178 2.183408 1.554150 2.172755 18 H 4.928265 4.286756 2.523065 2.164203 2.339311 19 H 4.004846 4.004885 2.453653 2.174202 3.013702 20 C 3.801069 3.840744 2.177649 3.119980 3.187742 21 H 3.431518 4.021714 2.647448 3.820338 4.014399 22 C 3.972161 3.091391 3.483519 2.747731 2.397237 23 H 3.204898 2.016002 3.753076 2.123099 1.956983 16 17 18 19 20 16 H 0.000000 17 C 2.200791 0.000000 18 H 2.704490 1.080321 0.000000 19 H 2.377541 1.084847 1.747645 0.000000 20 C 4.189492 2.643881 3.002925 3.515885 0.000000 21 H 4.854561 3.455811 3.996664 4.170971 1.113402 22 C 3.804992 3.009377 3.280682 4.031401 1.511603 23 H 3.098006 2.842679 3.364931 3.750092 2.106033 21 22 23 21 H 0.000000 22 C 2.129687 0.000000 23 H 2.521449 1.075626 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.514339 2.195054 0.067029 2 8 0 -1.949552 -2.267395 -0.209410 3 6 0 -1.660032 -1.135723 0.025744 4 6 0 -1.866890 1.196918 -0.018825 5 8 0 -2.548327 -0.092671 0.066712 6 6 0 1.826270 -0.686271 1.288978 7 6 0 1.020951 -1.239755 0.126982 8 6 0 2.059956 1.323013 0.040680 9 6 0 2.252311 0.591279 1.229764 10 1 0 1.962229 -1.270960 2.178594 11 1 0 2.656960 1.079206 2.093819 12 1 0 2.133443 2.424291 0.022164 13 1 0 0.894902 -2.309850 0.198696 14 6 0 2.048849 0.659736 -1.306744 15 1 0 1.259672 1.089649 -1.908810 16 1 0 2.994626 0.875933 -1.801886 17 6 0 1.820515 -0.870243 -1.157048 18 1 0 1.333716 -1.244467 -2.045911 19 1 0 2.776614 -1.375154 -1.068552 20 6 0 -0.322441 -0.510513 0.349087 21 1 0 -0.389757 -0.362693 1.450578 22 6 0 -0.502219 0.841657 -0.302265 23 1 0 0.411719 1.393541 -0.171453 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2929100 0.6858184 0.5469901 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 797.1466569306 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 4.38D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\final project\Dielsalder_react_prod_ENDO_Qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999820 -0.017570 0.005049 -0.005118 Ang= -2.18 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.504267123 A.U. after 15 cycles NFock= 15 Conv=0.56D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.003046427 -0.005139299 -0.000881957 2 8 0.000023518 0.002956767 -0.001479480 3 6 0.000276208 -0.002906794 0.004828545 4 6 0.010417209 0.002987793 0.005303053 5 8 0.000806290 0.000221033 0.001075978 6 6 -0.001496475 0.004932102 0.000054462 7 6 -0.003214942 -0.008546332 0.002269451 8 6 0.003972425 -0.023517290 0.006556197 9 6 0.002375181 -0.004228823 -0.002438125 10 1 0.000169529 -0.000106096 0.000145456 11 1 -0.001000800 -0.001057563 -0.000085760 12 1 0.006637309 0.019362407 -0.003263261 13 1 -0.000240633 0.000511316 -0.000185113 14 6 0.001452788 0.011648088 -0.006689676 15 1 -0.001613781 -0.000251696 0.000145074 16 1 0.001275830 0.001079244 -0.002662072 17 6 -0.003332505 0.002315372 0.003208784 18 1 -0.002250224 0.000622019 -0.001559668 19 1 -0.000019893 -0.000719884 0.002282629 20 6 0.003460331 -0.001681647 0.000759357 21 1 0.001699426 0.002856498 0.001202170 22 6 -0.000686086 0.026255495 -0.009712897 23 1 -0.015664279 -0.027592709 0.001126854 ------------------------------------------------------------------- Cartesian Forces: Max 0.027592709 RMS 0.007092268 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008229526 RMS 0.001701334 Search for a saddle point. Step number 49 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 48 49 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01370 -0.00222 0.00335 0.00432 0.00948 Eigenvalues --- 0.01066 0.01403 0.01460 0.01796 0.01968 Eigenvalues --- 0.02306 0.02342 0.02590 0.03044 0.03248 Eigenvalues --- 0.03442 0.03552 0.03925 0.03992 0.04183 Eigenvalues --- 0.04251 0.04450 0.04754 0.05082 0.06032 Eigenvalues --- 0.06644 0.07694 0.07991 0.08083 0.08759 Eigenvalues --- 0.10001 0.12003 0.12325 0.12381 0.12946 Eigenvalues --- 0.13250 0.14433 0.15310 0.16323 0.17338 Eigenvalues --- 0.21041 0.21553 0.22712 0.23660 0.24105 Eigenvalues --- 0.24745 0.24956 0.27112 0.27812 0.29192 Eigenvalues --- 0.29643 0.30024 0.30663 0.30786 0.31658 Eigenvalues --- 0.33288 0.34586 0.35594 0.35646 0.43314 Eigenvalues --- 0.55595 0.85507 0.869011000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D107 R18 D106 D77 D74 1 0.74648 -0.20336 -0.16426 0.16107 0.13288 R17 D81 D82 D80 D55 1 -0.12784 0.12517 0.12118 0.11943 -0.09939 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00111 -0.00631 -0.00179 -0.01370 2 R2 -0.00117 -0.00400 0.00048 -0.00222 3 R3 -0.00726 -0.00002 0.00318 0.00335 4 R4 0.00776 0.01739 -0.00094 0.00432 5 R5 0.00321 -0.02634 0.00122 0.00948 6 R6 0.00882 0.03016 -0.00041 0.01066 7 R7 0.00464 0.01715 -0.00213 0.01403 8 R8 -0.01541 -0.00080 -0.00068 0.01460 9 R9 -0.00091 -0.00090 -0.00042 0.01796 10 R10 -0.03023 -0.01691 -0.00022 0.01968 11 R11 0.00507 0.01527 -0.00084 0.02306 12 R12 -0.11760 -0.02978 0.00069 0.02342 13 R13 -0.21211 -0.01683 0.00092 0.02590 14 R14 -0.02443 0.04275 0.00147 0.03044 15 R15 -0.00468 -0.00678 0.00016 0.03248 16 R16 -0.03454 0.00076 0.00030 0.03442 17 R17 -0.14793 -0.12784 0.00015 0.03552 18 R18 -0.14439 -0.20336 0.00030 0.03925 19 R19 -0.00098 -0.00003 -0.00125 0.03992 20 R20 -0.20982 -0.08324 -0.00066 0.04183 21 R21 -0.09381 -0.08587 0.00260 0.04251 22 R22 -0.00170 0.00248 0.00095 0.04450 23 R23 -0.00136 -0.00596 0.00335 0.04754 24 R24 -0.02875 0.00141 -0.00044 0.05082 25 R25 -0.00176 -0.00022 0.00150 0.06032 26 R26 -0.00157 -0.00012 -0.00068 0.06644 27 R27 0.04221 -0.09447 -0.00080 0.07694 28 R28 0.02848 0.00689 -0.00050 0.07991 29 R29 0.01678 0.06186 -0.00229 0.08083 30 A1 -0.00036 -0.00830 -0.00419 0.08759 31 A2 -0.00662 0.00975 -0.00231 0.10001 32 A3 0.00717 -0.00191 0.00187 0.12003 33 A4 -0.00539 0.01087 0.00599 0.12325 34 A5 -0.00759 0.00096 -0.00442 0.12381 35 A6 0.01454 -0.01302 0.00757 0.12946 36 A7 -0.00491 0.00238 -0.00295 0.13250 37 A8 -0.00124 -0.00904 -0.00575 0.14433 38 A9 0.00251 0.00033 0.00685 0.15310 39 A10 -0.00137 0.01102 -0.00185 0.16323 40 A11 -0.02241 -0.01893 -0.00321 0.17338 41 A12 -0.00933 -0.01010 0.00611 0.21041 42 A13 0.12207 0.01103 -0.00052 0.21553 43 A14 0.06537 0.04911 -0.00176 0.22712 44 A15 0.00159 0.04027 -0.00683 0.23660 45 A16 0.06171 -0.01540 0.00203 0.24105 46 A17 -0.14702 -0.01197 -0.00246 0.24745 47 A18 -0.09899 -0.01689 0.00145 0.24956 48 A19 -0.00457 -0.05921 -0.00532 0.27112 49 A20 0.04997 -0.00961 -0.00118 0.27812 50 A21 0.12395 0.03386 -0.00442 0.29192 51 A22 0.15356 0.06238 0.00126 0.29643 52 A23 -0.04422 0.04124 -0.00203 0.30024 53 A24 -0.02922 0.06129 0.00008 0.30663 54 A25 -0.11013 0.03300 -0.00102 0.30786 55 A26 -0.12598 0.01181 0.00220 0.31658 56 A27 -0.02441 -0.00884 -0.00502 0.33288 57 A28 0.01111 0.01192 -0.00183 0.34586 58 A29 0.01282 -0.00112 -0.00054 0.35594 59 A30 0.02541 -0.01558 -0.00040 0.35646 60 A31 -0.00652 0.02960 0.00621 0.43314 61 A32 -0.03117 -0.01289 0.00310 0.55595 62 A33 -0.00544 0.00438 -0.00157 0.85507 63 A34 -0.00055 -0.00930 0.00521 0.86901 64 A35 0.01938 0.00421 0.000001000.00000 65 A36 0.00122 0.00853 0.000001000.00000 66 A37 -0.01445 0.00324 0.000001000.00000 67 A38 0.01444 -0.00777 0.000001000.00000 68 A39 0.00088 0.01077 0.000001000.00000 69 A40 -0.00115 -0.02233 0.000001000.00000 70 A41 -0.00060 0.00625 0.000001000.00000 71 A42 0.08681 0.01130 0.000001000.00000 72 A43 -0.03555 -0.04578 0.000001000.00000 73 A44 0.00068 -0.02991 0.000001000.00000 74 A45 -0.09519 0.05145 0.000001000.00000 75 A46 0.05633 0.01683 0.000001000.00000 76 A47 -0.03487 -0.07569 0.000001000.00000 77 A48 -0.04865 -0.03896 0.000001000.00000 78 A49 0.03746 -0.01948 0.000001000.00000 79 A50 0.02482 -0.00079 0.000001000.00000 80 A51 -0.08858 -0.05108 0.000001000.00000 81 A52 -0.01486 -0.01773 0.000001000.00000 82 A53 -0.06098 0.00262 0.000001000.00000 83 A54 -0.02737 0.00409 0.000001000.00000 84 A55 0.01235 -0.02427 0.000001000.00000 85 A56 -0.07584 -0.01511 0.000001000.00000 86 A57 -0.08767 -0.01525 0.000001000.00000 87 A58 -0.03253 0.01744 0.000001000.00000 88 A59 0.03907 0.08811 0.000001000.00000 89 D1 0.02108 -0.04367 0.000001000.00000 90 D2 0.00261 0.00290 0.000001000.00000 91 D3 -0.17578 0.00160 0.000001000.00000 92 D4 -0.06999 -0.03459 0.000001000.00000 93 D5 -0.02134 0.00438 0.000001000.00000 94 D6 -0.15577 -0.04885 0.000001000.00000 95 D7 -0.04999 -0.08504 0.000001000.00000 96 D8 -0.00134 -0.04608 0.000001000.00000 97 D9 0.01545 0.03354 0.000001000.00000 98 D10 -0.00065 0.04619 0.000001000.00000 99 D11 0.16068 0.01542 0.000001000.00000 100 D12 -0.01603 -0.06085 0.000001000.00000 101 D13 0.07164 -0.04561 0.000001000.00000 102 D14 0.18208 -0.00049 0.000001000.00000 103 D15 0.00537 -0.07677 0.000001000.00000 104 D16 0.09304 -0.06152 0.000001000.00000 105 D17 -0.02307 0.04247 0.000001000.00000 106 D18 -0.00650 0.01055 0.000001000.00000 107 D19 0.10580 0.02287 0.000001000.00000 108 D20 0.08898 0.02182 0.000001000.00000 109 D21 -0.02418 0.06691 0.000001000.00000 110 D22 -0.00762 0.03498 0.000001000.00000 111 D23 0.10469 0.04730 0.000001000.00000 112 D24 0.08786 0.04625 0.000001000.00000 113 D25 0.00479 0.02346 0.000001000.00000 114 D26 -0.00064 0.04842 0.000001000.00000 115 D27 0.00567 -0.00043 0.000001000.00000 116 D28 0.00024 0.02452 0.000001000.00000 117 D29 -0.03105 -0.01779 0.000001000.00000 118 D30 -0.02212 -0.04078 0.000001000.00000 119 D31 -0.02234 -0.04538 0.000001000.00000 120 D32 0.00074 -0.01130 0.000001000.00000 121 D33 0.00966 -0.03428 0.000001000.00000 122 D34 0.00944 -0.03889 0.000001000.00000 123 D35 0.03989 -0.01675 0.000001000.00000 124 D36 0.04882 -0.03974 0.000001000.00000 125 D37 0.04860 -0.04434 0.000001000.00000 126 D38 0.04343 0.04366 0.000001000.00000 127 D39 0.05235 0.02068 0.000001000.00000 128 D40 0.05213 0.01607 0.000001000.00000 129 D41 0.08649 -0.03173 0.000001000.00000 130 D42 0.01105 -0.04246 0.000001000.00000 131 D43 -0.07407 -0.01518 0.000001000.00000 132 D44 0.15121 -0.05394 0.000001000.00000 133 D45 0.07577 -0.06467 0.000001000.00000 134 D46 -0.00935 -0.03738 0.000001000.00000 135 D47 0.08224 -0.02157 0.000001000.00000 136 D48 0.00681 -0.03230 0.000001000.00000 137 D49 -0.07831 -0.00501 0.000001000.00000 138 D50 0.03622 -0.03407 0.000001000.00000 139 D51 -0.04036 -0.07713 0.000001000.00000 140 D52 -0.00307 0.06110 0.000001000.00000 141 D53 0.00234 0.03579 0.000001000.00000 142 D54 -0.00299 -0.07408 0.000001000.00000 143 D55 0.00242 -0.09939 0.000001000.00000 144 D56 -0.05482 -0.01514 0.000001000.00000 145 D57 -0.04941 -0.04045 0.000001000.00000 146 D58 -0.04345 -0.02296 0.000001000.00000 147 D59 -0.03804 -0.04827 0.000001000.00000 148 D60 -0.02707 0.04063 0.000001000.00000 149 D61 -0.02330 0.05385 0.000001000.00000 150 D62 -0.02312 0.07025 0.000001000.00000 151 D63 -0.02283 -0.09917 0.000001000.00000 152 D64 -0.01906 -0.08596 0.000001000.00000 153 D65 -0.01888 -0.06956 0.000001000.00000 154 D66 -0.09823 -0.02170 0.000001000.00000 155 D67 -0.09446 -0.00848 0.000001000.00000 156 D68 -0.09427 0.00792 0.000001000.00000 157 D69 -0.13317 -0.03971 0.000001000.00000 158 D70 -0.12940 -0.02649 0.000001000.00000 159 D71 -0.12921 -0.01009 0.000001000.00000 160 D72 -0.13456 -0.07362 0.000001000.00000 161 D73 0.02235 -0.00059 0.000001000.00000 162 D74 0.11240 0.13288 0.000001000.00000 163 D75 -0.17081 -0.04543 0.000001000.00000 164 D76 -0.01390 0.02760 0.000001000.00000 165 D77 0.07616 0.16107 0.000001000.00000 166 D78 -0.10797 -0.08707 0.000001000.00000 167 D79 0.04894 -0.01404 0.000001000.00000 168 D80 0.13899 0.11943 0.000001000.00000 169 D81 0.08314 0.12517 0.000001000.00000 170 D82 0.10962 0.12118 0.000001000.00000 171 D83 0.04611 -0.02553 0.000001000.00000 172 D84 0.02889 -0.00720 0.000001000.00000 173 D85 0.02801 -0.00627 0.000001000.00000 174 D86 0.03472 0.00801 0.000001000.00000 175 D87 0.01750 0.02634 0.000001000.00000 176 D88 0.01661 0.02728 0.000001000.00000 177 D89 0.02965 0.00596 0.000001000.00000 178 D90 0.01243 0.02429 0.000001000.00000 179 D91 0.01155 0.02522 0.000001000.00000 180 D92 0.03355 0.01478 0.000001000.00000 181 D93 0.05250 0.00780 0.000001000.00000 182 D94 -0.00855 0.07059 0.000001000.00000 183 D95 -0.12968 0.00697 0.000001000.00000 184 D96 0.15570 0.07161 0.000001000.00000 185 D97 0.03457 0.00800 0.000001000.00000 186 D98 -0.17415 -0.00360 0.000001000.00000 187 D99 -0.18631 -0.05429 0.000001000.00000 188 D100 0.05249 0.06917 0.000001000.00000 189 D101 0.05735 0.07246 0.000001000.00000 190 D102 -0.02091 0.01463 0.000001000.00000 191 D103 -0.03580 -0.01587 0.000001000.00000 192 D104 -0.01654 0.02279 0.000001000.00000 193 D105 -0.03143 -0.00770 0.000001000.00000 194 D106 -0.19164 -0.16426 0.000001000.00000 195 D107 -0.17349 0.74648 0.000001000.00000 RFO step: Lambda0=2.303390514D-04 Lambda=-5.07584092D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.775 New curvilinear step failed, DQL= 3.15D+00 SP=-9.09D-02. ITry= 1 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 3.17D+00 SP=-1.44D-01. ITry= 2 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 3.17D+00 SP=-1.70D-01. ITry= 3 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00229807 RMS(Int)= 0.03089438 New curvilinear step failed, DQL= 3.16D+00 SP=-2.00D-01. ITry= 4 IFail=1 DXMaxC= 1.48D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00196977 RMS(Int)= 0.02648954 Iteration 2 RMS(Cart)= 0.00089453 RMS(Int)= 0.02514453 Iteration 3 RMS(Cart)= 0.00079351 RMS(Int)= 0.02395252 Iteration 4 RMS(Cart)= 0.00071013 RMS(Int)= 0.02288664 New curvilinear step failed, DQL= 3.15D+00 SP=-2.32D-01. ITry= 5 IFail=1 DXMaxC= 2.82D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00164148 RMS(Int)= 0.02208139 Iteration 2 RMS(Cart)= 0.00060842 RMS(Int)= 0.02116842 Iteration 3 RMS(Cart)= 0.00055244 RMS(Int)= 0.02033993 Iteration 4 RMS(Cart)= 0.00050451 RMS(Int)= 0.01958370 Iteration 5 RMS(Cart)= 0.00046308 RMS(Int)= 0.01888990 Iteration 6 RMS(Cart)= 0.00042696 RMS(Int)= 0.01825048 Iteration 7 RMS(Cart)= 0.00039524 RMS(Int)= 0.01765881 Iteration 8 RMS(Cart)= 0.00036719 RMS(Int)= 0.01710932 Iteration 9 RMS(Cart)= 0.00034224 RMS(Int)= 0.01659734 Iteration 10 RMS(Cart)= 0.00031993 RMS(Int)= 0.01611888 Iteration 11 RMS(Cart)= 0.00029989 RMS(Int)= 0.01567053 Iteration 12 RMS(Cart)= 0.00028179 RMS(Int)= 0.01524935 Iteration 13 RMS(Cart)= 0.00026539 RMS(Int)= 0.01485278 Iteration 14 RMS(Cart)= 0.00025047 RMS(Int)= 0.01447859 Iteration 15 RMS(Cart)= 0.00023686 RMS(Int)= 0.01412482 New curvilinear step failed, DQL= 3.15D+00 SP=-2.66D-01. ITry= 6 IFail=1 DXMaxC= 4.49D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00131318 RMS(Int)= 0.01767021 Iteration 2 RMS(Cart)= 0.00039380 RMS(Int)= 0.01708005 Iteration 3 RMS(Cart)= 0.00036380 RMS(Int)= 0.01653503 Iteration 4 RMS(Cart)= 0.00033745 RMS(Int)= 0.01602965 Iteration 5 RMS(Cart)= 0.00031414 RMS(Int)= 0.01555930 Iteration 6 RMS(Cart)= 0.00029340 RMS(Int)= 0.01512012 Iteration 7 RMS(Cart)= 0.00027484 RMS(Int)= 0.01470882 Iteration 8 RMS(Cart)= 0.00025815 RMS(Int)= 0.01432259 Iteration 9 RMS(Cart)= 0.00024307 RMS(Int)= 0.01395900 Iteration 10 RMS(Cart)= 0.00022939 RMS(Int)= 0.01361595 Iteration 11 RMS(Cart)= 0.00021693 RMS(Int)= 0.01329160 Iteration 12 RMS(Cart)= 0.00020553 RMS(Int)= 0.01298433 Iteration 13 RMS(Cart)= 0.00019509 RMS(Int)= 0.01269273 Iteration 14 RMS(Cart)= 0.00018549 RMS(Int)= 0.01241553 Iteration 15 RMS(Cart)= 0.00017663 RMS(Int)= 0.01215161 Iteration 16 RMS(Cart)= 0.00016843 RMS(Int)= 0.01189997 Iteration 17 RMS(Cart)= 0.00016084 RMS(Int)= 0.01165970 Iteration 18 RMS(Cart)= 0.00015378 RMS(Int)= 0.01143001 Iteration 19 RMS(Cart)= 0.00014722 RMS(Int)= 0.01121016 Iteration 20 RMS(Cart)= 0.00014109 RMS(Int)= 0.01099949 Iteration 21 RMS(Cart)= 0.00013536 RMS(Int)= 0.01079740 Iteration 22 RMS(Cart)= 0.00012999 RMS(Int)= 0.01060334 Iteration 23 RMS(Cart)= 0.00012496 RMS(Int)= 0.01041680 Iteration 24 RMS(Cart)= 0.00012024 RMS(Int)= 0.01023735 Iteration 25 RMS(Cart)= 0.00011579 RMS(Int)= 0.01006455 Iteration 26 RMS(Cart)= 0.00011160 RMS(Int)= 0.00989802 Iteration 27 RMS(Cart)= 0.00010765 RMS(Int)= 0.00973740 Iteration 28 RMS(Cart)= 0.00010391 RMS(Int)= 0.00958237 Iteration 29 RMS(Cart)= 0.00010038 RMS(Int)= 0.00943263 Iteration 30 RMS(Cart)= 0.00009703 RMS(Int)= 0.00928789 Iteration 31 RMS(Cart)= 0.00009386 RMS(Int)= 0.00914790 Iteration 32 RMS(Cart)= 0.00009085 RMS(Int)= 0.00901240 Iteration 33 RMS(Cart)= 0.00008799 RMS(Int)= 0.00888119 Iteration 34 RMS(Cart)= 0.00008527 RMS(Int)= 0.00875404 Iteration 35 RMS(Cart)= 0.00008268 RMS(Int)= 0.00863077 Iteration 36 RMS(Cart)= 0.00008021 RMS(Int)= 0.00851119 Iteration 37 RMS(Cart)= 0.00007786 RMS(Int)= 0.00839512 Iteration 38 RMS(Cart)= 0.00007561 RMS(Int)= 0.00828241 Iteration 39 RMS(Cart)= 0.00007346 RMS(Int)= 0.00817291 Iteration 40 RMS(Cart)= 0.00007141 RMS(Int)= 0.00806648 Iteration 41 RMS(Cart)= 0.00006945 RMS(Int)= 0.00796298 Iteration 42 RMS(Cart)= 0.00006757 RMS(Int)= 0.00786229 Iteration 43 RMS(Cart)= 0.00006577 RMS(Int)= 0.00776429 Iteration 44 RMS(Cart)= 0.00006404 RMS(Int)= 0.00766887 Iteration 45 RMS(Cart)= 0.00006238 RMS(Int)= 0.00757592 Iteration 46 RMS(Cart)= 0.00006079 RMS(Int)= 0.00748535 Iteration 47 RMS(Cart)= 0.00005927 RMS(Int)= 0.00739706 Iteration 48 RMS(Cart)= 0.00005780 RMS(Int)= 0.00731097 Iteration 49 RMS(Cart)= 0.00005638 RMS(Int)= 0.00722699 Iteration 50 RMS(Cart)= 0.00005502 RMS(Int)= 0.00714503 Iteration 51 RMS(Cart)= 0.00005372 RMS(Int)= 0.00706504 Iteration 52 RMS(Cart)= 0.00005246 RMS(Int)= 0.00698692 Iteration 53 RMS(Cart)= 0.00005124 RMS(Int)= 0.00691062 Iteration 54 RMS(Cart)= 0.00005007 RMS(Int)= 0.00683606 Iteration 55 RMS(Cart)= 0.00004894 RMS(Int)= 0.00676320 Iteration 56 RMS(Cart)= 0.00004785 RMS(Int)= 0.00669197 Iteration 57 RMS(Cart)= 0.00004679 RMS(Int)= 0.00662231 Iteration 58 RMS(Cart)= 0.00004577 RMS(Int)= 0.00655416 Iteration 59 RMS(Cart)= 0.00004479 RMS(Int)= 0.00648749 Iteration 60 RMS(Cart)= 0.00004384 RMS(Int)= 0.00642224 Iteration 61 RMS(Cart)= 0.00004292 RMS(Int)= 0.00635836 Iteration 62 RMS(Cart)= 0.00004203 RMS(Int)= 0.00629581 Iteration 63 RMS(Cart)= 0.00004116 RMS(Int)= 0.00623455 Iteration 64 RMS(Cart)= 0.00004033 RMS(Int)= 0.00617454 Iteration 65 RMS(Cart)= 0.00003952 RMS(Int)= 0.00611573 Iteration 66 RMS(Cart)= 0.00003873 RMS(Int)= 0.00605810 Iteration 67 RMS(Cart)= 0.00003797 RMS(Int)= 0.00600159 Iteration 68 RMS(Cart)= 0.00003724 RMS(Int)= 0.00594619 Iteration 69 RMS(Cart)= 0.00003652 RMS(Int)= 0.00589186 Iteration 70 RMS(Cart)= 0.00003583 RMS(Int)= 0.00583856 Iteration 71 RMS(Cart)= 0.00003515 RMS(Int)= 0.00578627 Iteration 72 RMS(Cart)= 0.00003450 RMS(Int)= 0.00573496 Iteration 73 RMS(Cart)= 0.00003386 RMS(Int)= 0.00568459 Iteration 74 RMS(Cart)= 0.00003324 RMS(Int)= 0.00563515 Iteration 75 RMS(Cart)= 0.00003264 RMS(Int)= 0.00558660 Iteration 76 RMS(Cart)= 0.00003206 RMS(Int)= 0.00553892 Iteration 77 RMS(Cart)= 0.00003149 RMS(Int)= 0.00549210 Iteration 78 RMS(Cart)= 0.00003094 RMS(Int)= 0.00544609 Iteration 79 RMS(Cart)= 0.00003040 RMS(Int)= 0.00540089 Iteration 80 RMS(Cart)= 0.00002987 RMS(Int)= 0.00535647 Iteration 81 RMS(Cart)= 0.00002936 RMS(Int)= 0.00531281 Iteration 82 RMS(Cart)= 0.00002887 RMS(Int)= 0.00526989 Iteration 83 RMS(Cart)= 0.00002838 RMS(Int)= 0.00522770 Iteration 84 RMS(Cart)= 0.00002791 RMS(Int)= 0.00518620 Iteration 85 RMS(Cart)= 0.00002745 RMS(Int)= 0.00514539 New curvilinear step failed, DQL= 3.14D+00 SP=-3.02D-01. ITry= 7 IFail=1 DXMaxC= 6.26D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00385177 RMS(Int)= 0.00879047 Iteration 2 RMS(Cart)= 0.00437418 RMS(Int)= 0.00233599 Iteration 3 RMS(Cart)= 0.00133428 RMS(Int)= 0.00062516 Iteration 4 RMS(Cart)= 0.00027653 RMS(Int)= 0.00018950 Iteration 5 RMS(Cart)= 0.00002614 RMS(Int)= 0.00018445 Iteration 6 RMS(Cart)= 0.00000017 RMS(Int)= 0.00018445 ITry= 8 IFail=0 DXMaxC= 6.37D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25412 0.00597 0.00000 0.00697 0.00209 2.25621 R2 2.25171 0.00243 0.00000 0.00077 0.00023 2.25194 R3 2.59017 -0.00085 0.00000 -0.00306 -0.00114 2.58903 R4 2.85629 -0.00092 0.00000 0.00598 0.00179 2.85808 R5 2.76101 0.00026 0.00000 0.01646 0.00476 2.76578 R6 2.71810 -0.00823 0.00000 -0.03780 -0.01124 2.70687 R7 2.86910 0.00235 0.00000 0.01383 0.00405 2.87315 R8 2.54738 0.00614 0.00000 0.01812 0.00532 2.55270 R9 2.02806 -0.00012 0.00000 0.00003 0.00001 2.02807 R10 2.04067 0.00094 0.00000 0.01567 0.00472 2.04539 R11 2.94250 -0.00399 0.00000 -0.02995 -0.00911 2.93339 R12 2.91889 -0.00285 0.00000 -0.02482 -0.00773 2.91116 R13 4.01372 -0.00190 0.00000 -0.01875 -0.00567 4.00805 R14 2.66334 0.00019 0.00000 -0.00338 -0.00106 2.66229 R15 2.08603 -0.00751 0.00000 -0.05366 -0.01671 2.06933 R16 2.83812 -0.00038 0.00000 0.00942 0.00298 2.84110 R17 4.96896 0.00341 0.00000 0.07174 0.02158 4.99054 R18 3.14324 -0.00061 0.00000 0.06547 0.02015 3.16338 R19 2.02510 0.00005 0.00000 0.00030 0.00009 2.02519 R20 3.80969 -0.00194 0.00000 0.07042 0.02124 3.83093 R21 5.00295 -0.00118 0.00000 0.00538 0.00158 5.00453 R22 2.04415 0.00150 0.00000 0.00809 0.00243 2.04657 R23 2.05833 -0.00085 0.00000 -0.00211 -0.00063 2.05769 R24 2.93692 -0.00364 0.00000 -0.01699 -0.00505 2.93187 R25 2.04151 0.00020 0.00000 0.00106 0.00032 2.04183 R26 2.05006 -0.00007 0.00000 0.00062 0.00019 2.05025 R27 2.10403 0.00018 0.00000 0.02383 0.00734 2.11137 R28 2.85652 -0.00227 0.00000 -0.02346 -0.00684 2.84967 R29 2.03264 0.00271 0.00000 -0.02075 -0.00604 2.02660 A1 2.17873 0.00108 0.00000 0.00340 0.00102 2.17975 A2 2.27850 0.00003 0.00000 -0.01236 -0.00371 2.27479 A3 1.82591 -0.00112 0.00000 0.00902 0.00271 1.82862 A4 2.07283 0.00087 0.00000 -0.00276 -0.00094 2.07189 A5 2.39770 -0.00091 0.00000 0.00611 0.00173 2.39943 A6 1.80908 -0.00005 0.00000 -0.00385 -0.00095 1.80813 A7 1.94729 -0.00039 0.00000 -0.00056 -0.00028 1.94701 A8 2.07090 0.00075 0.00000 0.00730 0.00219 2.07308 A9 2.09787 -0.00027 0.00000 -0.00157 -0.00049 2.09739 A10 2.10912 -0.00049 0.00000 -0.00889 -0.00269 2.10644 A11 1.95232 -0.00009 0.00000 0.00881 0.00263 1.95495 A12 1.84652 0.00125 0.00000 -0.00370 -0.00102 1.84551 A13 1.75093 -0.00056 0.00000 -0.01157 -0.00351 1.74742 A14 1.29202 -0.00085 0.00000 -0.02405 -0.00732 1.28470 A15 1.92822 -0.00127 0.00000 -0.02636 -0.00790 1.92032 A16 1.93561 0.00011 0.00000 0.00169 0.00049 1.93610 A17 2.04108 0.00071 0.00000 0.03312 0.00991 2.05099 A18 2.42942 0.00128 0.00000 0.03150 0.00941 2.43883 A19 2.12120 -0.00126 0.00000 -0.03730 -0.01145 2.10974 A20 2.12780 -0.00242 0.00000 -0.02153 -0.00662 2.12118 A21 1.71932 0.00022 0.00000 -0.03360 -0.01002 1.70931 A22 1.83885 0.00003 0.00000 -0.02551 -0.00760 1.83125 A23 2.01090 0.00395 0.00000 0.07498 0.02265 2.03355 A24 1.81864 0.00107 0.00000 0.00893 0.00281 1.82145 A25 1.36427 -0.00243 0.00000 -0.03563 -0.01081 1.35346 A26 1.46759 -0.00224 0.00000 -0.05794 -0.01730 1.45029 A27 2.07827 -0.00252 0.00000 0.00199 0.00063 2.07890 A28 2.11231 0.00225 0.00000 0.00207 0.00060 2.11290 A29 2.08910 0.00025 0.00000 -0.00653 -0.00200 2.08711 A30 1.90628 -0.00225 0.00000 -0.02340 -0.00703 1.89924 A31 1.88994 -0.00242 0.00000 -0.00542 -0.00161 1.88833 A32 1.92777 0.00623 0.00000 0.04061 0.01218 1.93995 A33 1.87715 0.00197 0.00000 0.00773 0.00230 1.87945 A34 1.91525 -0.00208 0.00000 -0.01797 -0.00527 1.90998 A35 1.94632 -0.00160 0.00000 -0.00291 -0.00098 1.94533 A36 1.96978 -0.00272 0.00000 -0.02540 -0.00771 1.96208 A37 1.94432 -0.00092 0.00000 0.00769 0.00238 1.94669 A38 1.84922 0.00234 0.00000 0.00706 0.00209 1.85130 A39 1.90495 0.00277 0.00000 0.02460 0.00747 1.91242 A40 1.91405 -0.00106 0.00000 -0.01073 -0.00326 1.91079 A41 1.87866 -0.00039 0.00000 -0.00359 -0.00109 1.87757 A42 2.14554 -0.00115 0.00000 -0.01494 -0.00458 2.14096 A43 1.78549 0.00057 0.00000 0.03404 0.01014 1.79563 A44 1.74425 -0.00060 0.00000 -0.00027 -0.00008 1.74417 A45 1.83125 0.00029 0.00000 -0.00968 -0.00286 1.82839 A46 2.05308 0.00105 0.00000 -0.00475 -0.00138 2.05170 A47 3.52974 -0.00004 0.00000 0.03377 0.01007 3.53981 A48 1.92867 -0.00015 0.00000 0.01241 0.00377 1.93244 A49 0.77919 -0.00057 0.00000 -0.00124 -0.00048 0.77871 A50 0.93379 -0.00028 0.00000 -0.00381 -0.00123 0.93256 A51 2.59361 -0.00134 0.00000 0.04068 0.01192 2.60553 A52 1.82231 0.00198 0.00000 0.04281 0.01248 1.83479 A53 2.28559 -0.00003 0.00000 0.05085 0.01462 2.30020 A54 1.56246 -0.00014 0.00000 0.00815 0.00226 1.56472 A55 0.35477 -0.00150 0.00000 -0.01952 -0.00539 0.34938 A56 4.10789 0.00195 0.00000 0.09367 0.02710 4.13499 A57 2.26616 0.00067 0.00000 0.12156 0.03680 2.30296 A58 2.56025 0.00208 0.00000 0.03882 0.01086 2.57111 A59 3.11559 0.00086 0.00000 0.07673 0.02271 3.13830 D1 -2.84518 -0.00038 0.00000 0.00120 0.00029 -2.84489 D2 0.30590 0.00033 0.00000 -0.00481 -0.00142 0.30448 D3 0.24420 0.00122 0.00000 0.05658 0.01691 0.26111 D4 -1.79926 0.00102 0.00000 0.04943 0.01485 -1.78441 D5 2.55526 0.00117 0.00000 0.03702 0.01108 2.56634 D6 -2.90765 0.00046 0.00000 0.06320 0.01879 -2.88885 D7 1.33208 0.00026 0.00000 0.05606 0.01673 1.34881 D8 -0.59659 0.00041 0.00000 0.04365 0.01296 -0.58363 D9 -3.08231 -0.00128 0.00000 -0.04038 -0.01213 -3.09445 D10 0.13462 -0.00031 0.00000 -0.03541 -0.01057 0.12406 D11 0.73471 -0.00134 0.00000 -0.08232 -0.02467 0.71004 D12 2.72192 0.00078 0.00000 0.05781 0.01748 2.73940 D13 0.45576 0.00010 0.00000 -0.06375 -0.01931 0.43644 D14 -2.50448 -0.00245 0.00000 -0.08956 -0.02695 -2.53142 D15 -0.51727 -0.00034 0.00000 0.05057 0.01521 -0.50206 D16 -2.78343 -0.00101 0.00000 -0.07099 -0.02159 -2.80502 D17 2.95571 0.00011 0.00000 -0.01211 -0.00358 2.95213 D18 0.85522 0.00091 0.00000 0.01731 0.00518 0.86040 D19 -1.27441 -0.00011 0.00000 -0.01284 -0.00386 -1.27826 D20 -1.54459 -0.00019 0.00000 -0.01350 -0.00405 -1.54864 D21 -0.29527 -0.00002 0.00000 -0.04525 -0.01353 -0.30880 D22 -2.39576 0.00079 0.00000 -0.01583 -0.00476 -2.40052 D23 1.75780 -0.00024 0.00000 -0.04598 -0.01380 1.74400 D24 1.48761 -0.00032 0.00000 -0.04664 -0.01400 1.47362 D25 -0.11506 -0.00005 0.00000 -0.01925 -0.00578 -0.12084 D26 2.93639 -0.00034 0.00000 -0.05128 -0.01532 2.92107 D27 3.13665 0.00007 0.00000 0.01362 0.00407 3.14072 D28 -0.09508 -0.00023 0.00000 -0.01840 -0.00547 -0.10056 D29 -1.01362 0.00128 0.00000 -0.02170 -0.00634 -1.01995 D30 3.11938 0.00036 0.00000 -0.04102 -0.01222 3.10716 D31 1.08123 -0.00006 0.00000 -0.04484 -0.01338 1.06785 D32 -3.12976 0.00134 0.00000 -0.01537 -0.00451 -3.13428 D33 1.00323 0.00042 0.00000 -0.03468 -0.01039 0.99284 D34 -1.03492 0.00000 0.00000 -0.03851 -0.01155 -1.04648 D35 0.91762 0.00176 0.00000 -0.02193 -0.00640 0.91122 D36 -1.23257 0.00084 0.00000 -0.04125 -0.01228 -1.24485 D37 3.01246 0.00041 0.00000 -0.04507 -0.01344 2.99902 D38 0.44706 0.00159 0.00000 -0.05795 -0.01741 0.42964 D39 -1.70313 0.00067 0.00000 -0.07727 -0.02330 -1.72643 D40 2.54190 0.00024 0.00000 -0.08110 -0.02446 2.51744 D41 -2.55240 -0.00004 0.00000 -0.01467 -0.00422 -2.55662 D42 -0.53123 0.00026 0.00000 0.01357 0.00413 -0.52710 D43 1.55207 0.00097 0.00000 0.00751 0.00243 1.55450 D44 -0.48702 -0.00040 0.00000 -0.01002 -0.00286 -0.48988 D45 1.53415 -0.00009 0.00000 0.01822 0.00549 1.53964 D46 -2.66573 0.00061 0.00000 0.01216 0.00378 -2.66195 D47 1.74520 -0.00148 0.00000 -0.01688 -0.00495 1.74026 D48 -2.51681 -0.00117 0.00000 0.01136 0.00341 -2.51341 D49 -0.43351 -0.00047 0.00000 0.00529 0.00170 -0.43181 D50 2.59660 0.00006 0.00000 0.00855 0.00261 2.59921 D51 0.92383 -0.00067 0.00000 0.04687 0.01426 0.93809 D52 2.84828 0.00033 0.00000 -0.02305 -0.00662 2.84166 D53 -0.20439 0.00051 0.00000 0.00809 0.00264 -0.20174 D54 -0.53452 0.00223 0.00000 0.06938 0.02074 -0.51378 D55 2.69600 0.00241 0.00000 0.10053 0.03000 2.72600 D56 0.88461 -0.00064 0.00000 0.00575 0.00168 0.88629 D57 -2.16805 -0.00045 0.00000 0.03690 0.01094 -2.15711 D58 1.08149 -0.00121 0.00000 -0.02384 -0.00689 1.07460 D59 -1.97118 -0.00103 0.00000 0.00730 0.00237 -1.96881 D60 2.41946 -0.00052 0.00000 -0.08947 -0.02675 2.39271 D61 -1.82439 -0.00076 0.00000 -0.09608 -0.02873 -1.85312 D62 0.31149 -0.00041 0.00000 -0.07771 -0.02330 0.28819 D63 -0.94912 0.00065 0.00000 -0.01613 -0.00475 -0.95387 D64 1.09022 0.00041 0.00000 -0.02273 -0.00672 1.08350 D65 -3.05709 0.00076 0.00000 -0.00437 -0.00130 -3.05838 D66 0.80101 0.00027 0.00000 -0.03145 -0.00949 0.79152 D67 2.84035 0.00003 0.00000 -0.03805 -0.01147 2.82888 D68 -1.30696 0.00038 0.00000 -0.01969 -0.00604 -1.31300 D69 0.59682 0.00096 0.00000 -0.02252 -0.00703 0.58979 D70 2.63616 0.00072 0.00000 -0.02913 -0.00901 2.62715 D71 -1.51115 0.00107 0.00000 -0.01076 -0.00358 -1.51473 D72 1.50311 0.00128 0.00000 0.13121 0.03944 1.54255 D73 -0.55026 -0.00148 0.00000 -0.00822 -0.00236 -0.55261 D74 2.14492 0.00056 0.00000 0.08914 0.02684 2.17176 D75 -0.69057 0.00217 0.00000 0.18284 0.05509 -0.63549 D76 -2.74394 -0.00058 0.00000 0.04341 0.01329 -2.73065 D77 -0.04877 0.00146 0.00000 0.14077 0.04248 -0.00628 D78 -2.66851 -0.00135 0.00000 0.11264 0.03387 -2.63464 D79 1.56130 -0.00410 0.00000 -0.02679 -0.00792 1.55338 D80 -2.02671 -0.00207 0.00000 0.07058 0.02127 -2.00544 D81 -1.03758 0.00065 0.00000 0.10104 0.03026 -1.00733 D82 1.08324 -0.00243 0.00000 0.06251 0.01885 1.10209 D83 0.47704 -0.00020 0.00000 0.05811 0.01737 0.49441 D84 2.64894 -0.00125 0.00000 0.06848 0.02054 2.66949 D85 -1.58013 -0.00071 0.00000 0.07233 0.02170 -1.55843 D86 -1.62557 -0.00002 0.00000 0.07292 0.02181 -1.60376 D87 0.54633 -0.00107 0.00000 0.08330 0.02498 0.57131 D88 2.60045 -0.00054 0.00000 0.08715 0.02614 2.62659 D89 2.57951 -0.00010 0.00000 0.07681 0.02297 2.60248 D90 -1.53178 -0.00116 0.00000 0.08719 0.02615 -1.50563 D91 0.52234 -0.00062 0.00000 0.09104 0.02730 0.54964 D92 2.25742 -0.00088 0.00000 -0.00420 -0.00139 2.25603 D93 1.76393 -0.00133 0.00000 -0.00928 -0.00296 1.76098 D94 0.68592 0.00083 0.00000 -0.05350 -0.01613 0.66979 D95 -2.95230 0.00014 0.00000 0.01625 0.00476 -2.94755 D96 3.05288 -0.00048 0.00000 -0.07802 -0.02355 3.02933 D97 -0.58534 -0.00117 0.00000 -0.00828 -0.00267 -0.58801 D98 -2.84013 -0.00001 0.00000 0.00368 0.00102 -2.83911 D99 -3.06632 0.00080 0.00000 -0.03582 -0.01032 -3.07664 D100 2.66586 0.00022 0.00000 -0.05236 -0.01587 2.64999 D101 2.39656 -0.00015 0.00000 -0.05651 -0.01714 2.37942 D102 -0.96126 -0.00219 0.00000 -0.05044 -0.01496 -0.97622 D103 -1.42577 -0.00057 0.00000 -0.04827 -0.01387 -1.43963 D104 -1.07783 -0.00219 0.00000 -0.05718 -0.01699 -1.09482 D105 -1.54234 -0.00057 0.00000 -0.05501 -0.01589 -1.55823 D106 2.71590 -0.00055 0.00000 0.03574 0.01073 2.72663 D107 -2.09513 -0.00129 0.00000 0.22626 0.06789 -2.02724 Item Value Threshold Converged? Maximum Force 0.008230 0.000450 NO RMS Force 0.001701 0.000300 NO Maximum Displacement 0.063675 0.001800 NO RMS Displacement 0.009861 0.001200 NO Predicted change in Energy=-1.125033D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.333494 1.235376 -0.988662 2 8 0 0.582065 5.584234 -0.230022 3 6 0 0.800552 4.451159 -0.527507 4 6 0 0.384669 2.153736 -0.731110 5 8 0 -0.160394 3.510735 -0.790645 6 6 0 4.387254 3.762815 -1.293087 7 6 0 3.455868 4.289338 -0.212846 8 6 0 4.259853 1.634094 -0.237806 9 6 0 4.691560 2.446756 -1.304571 10 1 0 4.704015 4.405261 -2.092272 11 1 0 5.173448 1.998024 -2.150107 12 1 0 4.236340 0.543697 -0.335766 13 1 0 3.434305 5.371208 -0.187818 14 6 0 4.076026 2.187583 1.147907 15 1 0 3.156089 1.793876 1.562151 16 1 0 4.897137 1.831309 1.768000 17 6 0 4.011216 3.737575 1.127577 18 1 0 3.432382 4.086758 1.970477 19 1 0 5.012640 4.142914 1.227361 20 6 0 2.113354 3.723591 -0.713635 21 1 0 2.219222 3.681138 -1.825084 22 6 0 1.717061 2.347140 -0.242098 23 1 0 2.588699 1.723321 -0.276810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.508475 0.000000 3 C 3.440928 1.191677 0.000000 4 C 1.193934 3.472516 2.343622 0.000000 5 O 2.290510 2.272650 1.370057 1.463586 0.000000 6 C 5.363403 4.350534 3.731536 4.350361 4.582259 7 C 4.928269 3.152110 2.678787 3.776461 3.743985 8 C 4.671360 5.397203 4.470631 3.940867 4.833839 9 C 5.178649 5.280755 4.445379 4.354771 4.993759 10 H 6.053315 4.674230 4.205665 5.057556 5.114381 11 H 5.679524 6.134202 5.270002 4.997019 5.708441 12 H 4.667770 6.226710 5.206693 4.193315 5.323674 13 H 5.651794 2.860496 2.810433 4.466270 4.092264 14 C 4.991542 5.063960 4.319666 4.142218 4.843137 15 H 4.358412 4.919786 4.120239 3.615151 4.413878 16 H 5.942543 6.057754 5.377264 5.168354 5.911494 17 C 5.442056 4.124597 3.681965 4.372082 4.597104 18 H 5.573931 3.899864 3.646812 4.508181 4.567673 19 H 6.476549 4.881738 4.573430 5.404679 5.588585 20 C 3.500560 2.457788 1.512431 2.335188 2.284988 21 H 3.632866 2.974270 2.071054 2.625894 2.600322 22 C 2.449113 3.430326 2.312648 1.432413 2.275894 23 H 3.046971 4.351484 3.271301 2.291155 3.319095 6 7 8 9 10 6 C 0.000000 7 C 1.520404 0.000000 8 C 2.379349 2.774407 0.000000 9 C 1.350831 2.472632 1.408822 0.000000 10 H 1.073206 2.259104 3.363880 2.111011 0.000000 11 H 2.113545 3.457338 2.150348 1.071685 2.453264 12 H 3.361838 3.828064 1.095041 2.183447 4.267986 13 H 2.171787 1.082374 3.827538 3.373462 2.484383 14 C 2.921757 2.579461 1.503444 2.541791 3.976333 15 H 3.680336 3.076981 2.117468 3.316929 4.750812 16 H 3.655263 3.470291 2.113831 3.140339 4.643730 17 C 2.449827 1.552284 2.520064 2.836270 3.360536 18 H 3.415782 2.192827 3.402467 3.873122 4.269007 19 H 2.624546 2.125836 3.001263 3.064429 3.344255 20 C 2.346897 1.540520 3.033129 2.937117 3.012779 21 H 2.233843 2.120970 3.297577 2.811954 2.601911 22 C 3.199788 2.606997 2.640880 3.160129 4.071965 23 H 2.902956 2.709339 1.673989 2.449832 3.868239 11 12 13 14 15 11 H 0.000000 12 H 2.507004 0.000000 13 H 4.272419 4.895917 0.000000 14 C 3.480971 2.220214 3.511614 0.000000 15 H 4.229926 2.516343 3.992129 1.083000 0.000000 16 H 3.931375 2.553513 4.300696 1.088885 1.753575 17 C 3.888449 3.520357 2.175280 1.551479 2.167502 18 H 4.936936 4.303299 2.511583 2.167433 2.345288 19 H 4.004211 4.000047 2.450016 2.169534 3.012781 20 C 3.795419 3.842080 2.176243 3.110746 3.160743 21 H 3.415547 4.016263 2.648284 3.810132 3.989090 22 C 3.963456 3.099669 3.478054 2.742679 2.373229 23 H 3.204003 2.027242 3.745670 2.111279 1.925795 16 17 18 19 20 16 H 0.000000 17 C 2.197465 0.000000 18 H 2.696953 1.080490 0.000000 19 H 2.376794 1.084946 1.747166 0.000000 20 C 4.181948 2.644264 3.012670 3.514136 0.000000 21 H 4.848026 3.454365 4.005318 4.163394 1.117287 22 C 3.797296 3.012053 3.296071 4.030503 1.507983 23 H 3.085741 2.837794 3.368669 3.740649 2.101868 21 22 23 21 H 0.000000 22 C 2.130155 0.000000 23 H 2.523235 1.072431 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.518322 2.195549 0.056859 2 8 0 -1.944416 -2.268583 -0.204867 3 6 0 -1.658312 -1.136072 0.031049 4 6 0 -1.866444 1.197842 -0.014648 5 8 0 -2.547807 -0.094736 0.069446 6 6 0 1.832086 -0.695205 1.274880 7 6 0 1.017364 -1.237206 0.111227 8 6 0 2.071796 1.328194 0.046183 9 6 0 2.262108 0.584474 1.227471 10 1 0 1.964731 -1.285143 2.161531 11 1 0 2.660175 1.066624 2.097862 12 1 0 2.144006 2.420835 0.052196 13 1 0 0.891159 -2.310614 0.169544 14 6 0 2.034228 0.665467 -1.302788 15 1 0 1.227501 1.097525 -1.881932 16 1 0 2.967428 0.888905 -1.817456 17 6 0 1.811954 -0.864170 -1.169030 18 1 0 1.328052 -1.238870 -2.059478 19 1 0 2.771543 -1.363064 -1.083006 20 6 0 -0.319520 -0.511827 0.355702 21 1 0 -0.370610 -0.374811 1.463379 22 6 0 -0.503851 0.843723 -0.278741 23 1 0 0.411927 1.389452 -0.161960 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2934242 0.6864107 0.5469047 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 797.3817947460 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 4.41D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\final project\Dielsalder_react_prod_ENDO_Qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001587 -0.001148 -0.000181 Ang= -0.23 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.505202328 A.U. after 15 cycles NFock= 15 Conv=0.41D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.002260356 -0.004038264 -0.000709111 2 8 0.000012623 0.003046494 -0.001364580 3 6 0.000027551 -0.003400224 0.003962116 4 6 0.008255670 0.002701249 0.004579480 5 8 0.001029327 0.000365779 0.000907009 6 6 -0.001700002 0.003819082 -0.000709482 7 6 -0.000604711 -0.004165474 0.001141554 8 6 0.004475441 -0.012937935 0.004548196 9 6 0.001190119 -0.003253741 -0.001384563 10 1 0.000292357 0.000118211 0.000286132 11 1 -0.000535098 -0.000521433 -0.000049575 12 1 0.006295982 0.013787571 -0.000920235 13 1 -0.000200287 -0.001070248 -0.001464044 14 6 0.001343745 0.007127700 -0.004374109 15 1 -0.000612548 -0.000222865 0.000938276 16 1 0.001199132 0.000762886 -0.002084902 17 6 -0.002460709 0.000688203 0.002063362 18 1 -0.002383345 -0.000349283 -0.001453465 19 1 -0.000109256 -0.000254418 0.002160825 20 6 0.002079723 -0.002553475 -0.000263832 21 1 0.000500878 0.003202900 0.002930126 22 6 0.001623571 0.025351506 -0.009424246 23 1 -0.017459808 -0.028204220 0.000685068 ------------------------------------------------------------------- Cartesian Forces: Max 0.028204220 RMS 0.006162366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006782631 RMS 0.001162926 Search for a saddle point. Step number 50 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 49 50 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01529 0.00036 0.00241 0.00448 0.00935 Eigenvalues --- 0.01085 0.01395 0.01458 0.01829 0.01973 Eigenvalues --- 0.02305 0.02349 0.02585 0.03125 0.03298 Eigenvalues --- 0.03451 0.03557 0.03908 0.03994 0.04179 Eigenvalues --- 0.04259 0.04464 0.04781 0.05102 0.06015 Eigenvalues --- 0.06670 0.07723 0.08001 0.08094 0.08833 Eigenvalues --- 0.10022 0.12006 0.12339 0.12393 0.13083 Eigenvalues --- 0.13236 0.14460 0.15635 0.16353 0.17408 Eigenvalues --- 0.21068 0.21510 0.22675 0.23932 0.24203 Eigenvalues --- 0.24733 0.24928 0.27144 0.27804 0.29179 Eigenvalues --- 0.29643 0.30026 0.30660 0.30786 0.31658 Eigenvalues --- 0.33313 0.34587 0.35594 0.35646 0.43401 Eigenvalues --- 0.55613 0.85516 0.869021000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D107 D77 D74 D81 D80 1 0.79417 0.19394 0.15688 0.15258 0.14994 D82 R18 D106 A59 D63 1 0.14851 -0.13687 -0.12944 0.10172 -0.09481 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00111 -0.00531 -0.00049 -0.01529 2 R2 -0.00122 -0.00205 -0.00041 0.00036 3 R3 -0.00566 -0.00634 0.00275 0.00241 4 R4 0.00807 0.01747 -0.00052 0.00448 5 R5 0.00500 -0.02218 0.00088 0.00935 6 R6 0.00755 0.02365 -0.00006 0.01085 7 R7 0.00540 0.01621 -0.00161 0.01395 8 R8 -0.01490 0.00357 -0.00042 0.01458 9 R9 -0.00095 -0.00073 0.00006 0.01829 10 R10 -0.02999 -0.01755 -0.00003 0.01973 11 R11 0.00540 0.01717 -0.00089 0.02305 12 R12 -0.11920 -0.02801 0.00087 0.02349 13 R13 -0.21129 -0.01295 0.00099 0.02585 14 R14 -0.02494 0.03586 0.00019 0.03125 15 R15 -0.00542 -0.00713 -0.00046 0.03298 16 R16 -0.03529 -0.00401 0.00068 0.03451 17 R17 -0.14669 -0.09380 0.00056 0.03557 18 R18 -0.14451 -0.13687 0.00031 0.03908 19 R19 -0.00102 0.00010 -0.00072 0.03994 20 R20 -0.20662 -0.04179 -0.00027 0.04179 21 R21 -0.09100 -0.07653 0.00178 0.04259 22 R22 -0.00172 0.00250 0.00043 0.04464 23 R23 -0.00145 -0.00478 -0.00268 0.04781 24 R24 -0.02823 -0.00134 -0.00054 0.05102 25 R25 -0.00184 -0.00031 0.00151 0.06015 26 R26 -0.00164 0.00034 -0.00158 0.06670 27 R27 0.04477 -0.08861 -0.00038 0.07723 28 R28 0.02482 0.00012 -0.00118 0.08001 29 R29 0.01778 0.04021 -0.00114 0.08094 30 A1 -0.00004 -0.00649 -0.00196 0.08833 31 A2 -0.00670 0.00267 -0.00268 0.10022 32 A3 0.00690 0.00347 0.00092 0.12006 33 A4 -0.00415 0.00741 0.00146 0.12339 34 A5 -0.00646 -0.00056 -0.00349 0.12393 35 A6 0.01234 -0.00789 0.00453 0.13083 36 A7 -0.00464 0.00129 -0.00241 0.13236 37 A8 -0.00069 -0.00951 -0.00343 0.14460 38 A9 0.00236 0.00097 0.00370 0.15635 39 A10 -0.00185 0.01006 -0.00136 0.16353 40 A11 -0.02211 -0.01551 -0.00183 0.17408 41 A12 -0.01060 -0.01480 0.00443 0.21068 42 A13 0.12222 0.00592 -0.00032 0.21510 43 A14 0.06416 0.04208 -0.00131 0.22675 44 A15 0.00137 0.03834 0.00387 0.23932 45 A16 0.06167 -0.01372 0.00053 0.24203 46 A17 -0.14644 -0.00583 -0.00172 0.24733 47 A18 -0.09887 -0.01441 0.00121 0.24928 48 A19 -0.00455 -0.05810 -0.00363 0.27144 49 A20 0.04975 -0.00431 -0.00092 0.27804 50 A21 0.12301 0.01882 -0.00373 0.29179 51 A22 0.15240 0.05169 0.00098 0.29643 52 A23 -0.04365 0.04459 -0.00141 0.30026 53 A24 -0.02797 0.05330 0.00012 0.30660 54 A25 -0.10987 0.02403 -0.00085 0.30786 55 A26 -0.12587 -0.00231 0.00191 0.31658 56 A27 -0.02462 -0.00274 -0.00435 0.33313 57 A28 0.01113 0.00555 -0.00168 0.34587 58 A29 0.01288 -0.00186 -0.00046 0.35594 59 A30 0.02554 -0.01280 -0.00023 0.35646 60 A31 -0.00673 0.03172 0.00506 0.43401 61 A32 -0.03110 -0.01577 0.00179 0.55613 62 A33 -0.00537 0.00101 -0.00077 0.85516 63 A34 -0.00102 -0.01099 0.00427 0.86902 64 A35 0.01980 0.00719 0.000001000.00000 65 A36 0.00075 0.01280 0.000001000.00000 66 A37 -0.01464 0.00467 0.000001000.00000 67 A38 0.01502 -0.01172 0.000001000.00000 68 A39 0.00093 0.00826 0.000001000.00000 69 A40 -0.00087 -0.02193 0.000001000.00000 70 A41 -0.00071 0.00627 0.000001000.00000 71 A42 0.08716 0.00030 0.000001000.00000 72 A43 -0.03360 -0.03450 0.000001000.00000 73 A44 0.00026 -0.02363 0.000001000.00000 74 A45 -0.09480 0.05006 0.000001000.00000 75 A46 0.05655 0.01272 0.000001000.00000 76 A47 -0.03334 -0.05813 0.000001000.00000 77 A48 -0.05011 -0.03200 0.000001000.00000 78 A49 0.03626 -0.01932 0.000001000.00000 79 A50 0.02313 -0.00269 0.000001000.00000 80 A51 -0.08600 -0.01844 0.000001000.00000 81 A52 -0.01156 -0.00778 0.000001000.00000 82 A53 -0.05968 0.01675 0.000001000.00000 83 A54 -0.02643 0.00708 0.000001000.00000 84 A55 0.01241 -0.01051 0.000001000.00000 85 A56 -0.07124 0.00898 0.000001000.00000 86 A57 -0.08951 0.04513 0.000001000.00000 87 A58 -0.03230 0.00281 0.000001000.00000 88 A59 0.04032 0.10172 0.000001000.00000 89 D1 0.02229 -0.04074 0.000001000.00000 90 D2 0.00214 0.00271 0.000001000.00000 91 D3 -0.17457 0.02479 0.000001000.00000 92 D4 -0.07193 -0.01278 0.000001000.00000 93 D5 -0.02182 0.01922 0.000001000.00000 94 D6 -0.15285 -0.02202 0.000001000.00000 95 D7 -0.05021 -0.05959 0.000001000.00000 96 D8 -0.00010 -0.02760 0.000001000.00000 97 D9 0.01600 0.01535 0.000001000.00000 98 D10 -0.00154 0.02620 0.000001000.00000 99 D11 0.16300 -0.01264 0.000001000.00000 100 D12 -0.01742 -0.03316 0.000001000.00000 101 D13 0.07209 -0.07829 0.000001000.00000 102 D14 0.18630 -0.02628 0.000001000.00000 103 D15 0.00588 -0.04680 0.000001000.00000 104 D16 0.09538 -0.09193 0.000001000.00000 105 D17 -0.02340 0.03188 0.000001000.00000 106 D18 -0.00610 0.00326 0.000001000.00000 107 D19 0.10587 0.01288 0.000001000.00000 108 D20 0.08999 0.01250 0.000001000.00000 109 D21 -0.02523 0.04702 0.000001000.00000 110 D22 -0.00792 0.01841 0.000001000.00000 111 D23 0.10405 0.02803 0.000001000.00000 112 D24 0.08817 0.02764 0.000001000.00000 113 D25 0.00476 0.01941 0.000001000.00000 114 D26 -0.00175 0.03036 0.000001000.00000 115 D27 0.00630 0.00484 0.000001000.00000 116 D28 -0.00021 0.01579 0.000001000.00000 117 D29 -0.03195 -0.02410 0.000001000.00000 118 D30 -0.02266 -0.04805 0.000001000.00000 119 D31 -0.02299 -0.05110 0.000001000.00000 120 D32 0.00010 -0.01777 0.000001000.00000 121 D33 0.00939 -0.04172 0.000001000.00000 122 D34 0.00905 -0.04477 0.000001000.00000 123 D35 0.03880 -0.02951 0.000001000.00000 124 D36 0.04809 -0.05347 0.000001000.00000 125 D37 0.04776 -0.05652 0.000001000.00000 126 D38 0.04164 0.02217 0.000001000.00000 127 D39 0.05093 -0.00178 0.000001000.00000 128 D40 0.05059 -0.00483 0.000001000.00000 129 D41 0.08503 -0.03465 0.000001000.00000 130 D42 0.01323 -0.03823 0.000001000.00000 131 D43 -0.07308 -0.01161 0.000001000.00000 132 D44 0.14991 -0.05491 0.000001000.00000 133 D45 0.07811 -0.05849 0.000001000.00000 134 D46 -0.00820 -0.03186 0.000001000.00000 135 D47 0.08081 -0.01818 0.000001000.00000 136 D48 0.00901 -0.02176 0.000001000.00000 137 D49 -0.07730 0.00487 0.000001000.00000 138 D50 0.03822 -0.03149 0.000001000.00000 139 D51 -0.03825 -0.05991 0.000001000.00000 140 D52 -0.00531 0.04325 0.000001000.00000 141 D53 0.00116 0.03203 0.000001000.00000 142 D54 -0.00187 -0.05201 0.000001000.00000 143 D55 0.00460 -0.06323 0.000001000.00000 144 D56 -0.05543 -0.01268 0.000001000.00000 145 D57 -0.04895 -0.02390 0.000001000.00000 146 D58 -0.04557 -0.02402 0.000001000.00000 147 D59 -0.03910 -0.03524 0.000001000.00000 148 D60 -0.02920 0.00823 0.000001000.00000 149 D61 -0.02548 0.01988 0.000001000.00000 150 D62 -0.02514 0.04005 0.000001000.00000 151 D63 -0.02195 -0.09481 0.000001000.00000 152 D64 -0.01823 -0.08317 0.000001000.00000 153 D65 -0.01789 -0.06299 0.000001000.00000 154 D66 -0.09887 -0.02964 0.000001000.00000 155 D67 -0.09515 -0.01800 0.000001000.00000 156 D68 -0.09482 0.00217 0.000001000.00000 157 D69 -0.13330 -0.05095 0.000001000.00000 158 D70 -0.12957 -0.03930 0.000001000.00000 159 D71 -0.12924 -0.01913 0.000001000.00000 160 D72 -0.13690 -0.02349 0.000001000.00000 161 D73 0.02277 -0.00241 0.000001000.00000 162 D74 0.11294 0.15688 0.000001000.00000 163 D75 -0.17248 0.01357 0.000001000.00000 164 D76 -0.01281 0.03465 0.000001000.00000 165 D77 0.07736 0.19394 0.000001000.00000 166 D78 -0.11076 -0.03043 0.000001000.00000 167 D79 0.04891 -0.00935 0.000001000.00000 168 D80 0.13908 0.14994 0.000001000.00000 169 D81 0.08540 0.15258 0.000001000.00000 170 D82 0.10970 0.14851 0.000001000.00000 171 D83 0.04798 -0.00261 0.000001000.00000 172 D84 0.03021 0.01879 0.000001000.00000 173 D85 0.02939 0.01836 0.000001000.00000 174 D86 0.03654 0.03050 0.000001000.00000 175 D87 0.01877 0.05191 0.000001000.00000 176 D88 0.01795 0.05147 0.000001000.00000 177 D89 0.03156 0.03187 0.000001000.00000 178 D90 0.01379 0.05328 0.000001000.00000 179 D91 0.01297 0.05284 0.000001000.00000 180 D92 0.03439 0.00773 0.000001000.00000 181 D93 0.05318 0.00118 0.000001000.00000 182 D94 -0.00869 0.04021 0.000001000.00000 183 D95 -0.12924 0.01902 0.000001000.00000 184 D96 0.15452 0.02881 0.000001000.00000 185 D97 0.03397 0.00762 0.000001000.00000 186 D98 -0.17327 0.00580 0.000001000.00000 187 D99 -0.18631 -0.04471 0.000001000.00000 188 D100 0.05217 0.03707 0.000001000.00000 189 D101 0.05707 0.04031 0.000001000.00000 190 D102 -0.02321 0.01049 0.000001000.00000 191 D103 -0.03840 -0.01220 0.000001000.00000 192 D104 -0.01873 0.01516 0.000001000.00000 193 D105 -0.03391 -0.00752 0.000001000.00000 194 D106 -0.19149 -0.12944 0.000001000.00000 195 D107 -0.17281 0.79417 0.000001000.00000 RFO step: Lambda0=1.591411577D-05 Lambda=-3.19253261D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00320711 RMS(Int)= 0.03479190 Iteration 2 RMS(Cart)= 0.00002654 RMS(Int)= 0.03475988 Iteration 3 RMS(Cart)= 0.00002582 RMS(Int)= 0.03472873 Iteration 4 RMS(Cart)= 0.00002512 RMS(Int)= 0.03469842 Iteration 5 RMS(Cart)= 0.00002445 RMS(Int)= 0.03466892 Iteration 6 RMS(Cart)= 0.00002379 RMS(Int)= 0.03464022 Iteration 7 RMS(Cart)= 0.00002316 RMS(Int)= 0.03461228 Iteration 8 RMS(Cart)= 0.00002254 RMS(Int)= 0.03458509 Iteration 9 RMS(Cart)= 0.00002194 RMS(Int)= 0.03455862 Iteration 10 RMS(Cart)= 0.00002136 RMS(Int)= 0.03453285 Iteration 11 RMS(Cart)= 0.00002079 RMS(Int)= 0.03450777 Iteration 12 RMS(Cart)= 0.00002025 RMS(Int)= 0.03448334 Iteration 13 RMS(Cart)= 0.00001971 RMS(Int)= 0.03445955 Iteration 14 RMS(Cart)= 0.00001920 RMS(Int)= 0.03443639 Iteration 15 RMS(Cart)= 0.00001870 RMS(Int)= 0.03441383 Iteration 16 RMS(Cart)= 0.00001821 RMS(Int)= 0.03439186 Iteration 17 RMS(Cart)= 0.00001774 RMS(Int)= 0.03437047 Iteration 18 RMS(Cart)= 0.00001728 RMS(Int)= 0.03434962 Iteration 19 RMS(Cart)= 0.00001683 RMS(Int)= 0.03432932 Iteration 20 RMS(Cart)= 0.00001639 RMS(Int)= 0.03430954 Iteration 21 RMS(Cart)= 0.00001597 RMS(Int)= 0.03429026 Iteration 22 RMS(Cart)= 0.00001556 RMS(Int)= 0.03427149 Iteration 23 RMS(Cart)= 0.00001516 RMS(Int)= 0.03425319 Iteration 24 RMS(Cart)= 0.00001478 RMS(Int)= 0.03423537 Iteration 25 RMS(Cart)= 0.00001440 RMS(Int)= 0.03421799 Iteration 26 RMS(Cart)= 0.00001403 RMS(Int)= 0.03420106 Iteration 27 RMS(Cart)= 0.00001367 RMS(Int)= 0.03418456 Iteration 28 RMS(Cart)= 0.00001333 RMS(Int)= 0.03416848 Iteration 29 RMS(Cart)= 0.00001299 RMS(Int)= 0.03415281 Iteration 30 RMS(Cart)= 0.00001266 RMS(Int)= 0.03413753 Iteration 31 RMS(Cart)= 0.00001234 RMS(Int)= 0.03412264 Iteration 32 RMS(Cart)= 0.00001203 RMS(Int)= 0.03410812 Iteration 33 RMS(Cart)= 0.00001173 RMS(Int)= 0.03409397 Iteration 34 RMS(Cart)= 0.00001143 RMS(Int)= 0.03408018 Iteration 35 RMS(Cart)= 0.00001115 RMS(Int)= 0.03406672 Iteration 36 RMS(Cart)= 0.00001087 RMS(Int)= 0.03405361 Iteration 37 RMS(Cart)= 0.00001060 RMS(Int)= 0.03404082 Iteration 38 RMS(Cart)= 0.00001033 RMS(Int)= 0.03402836 Iteration 39 RMS(Cart)= 0.00001008 RMS(Int)= 0.03401620 Iteration 40 RMS(Cart)= 0.00000982 RMS(Int)= 0.03400435 Iteration 41 RMS(Cart)= 0.00000958 RMS(Int)= 0.03399279 Iteration 42 RMS(Cart)= 0.00000934 RMS(Int)= 0.03398151 Iteration 43 RMS(Cart)= 0.00000911 RMS(Int)= 0.03397052 Iteration 44 RMS(Cart)= 0.00000889 RMS(Int)= 0.03395980 Iteration 45 RMS(Cart)= 0.00000867 RMS(Int)= 0.03394934 Iteration 46 RMS(Cart)= 0.00000845 RMS(Int)= 0.03393914 Iteration 47 RMS(Cart)= 0.00000824 RMS(Int)= 0.03392919 Iteration 48 RMS(Cart)= 0.00000804 RMS(Int)= 0.03391949 Iteration 49 RMS(Cart)= 0.00000784 RMS(Int)= 0.03391003 Iteration 50 RMS(Cart)= 0.00000765 RMS(Int)= 0.03390080 Iteration 51 RMS(Cart)= 0.00000746 RMS(Int)= 0.03389179 Iteration 52 RMS(Cart)= 0.00000728 RMS(Int)= 0.03388301 Iteration 53 RMS(Cart)= 0.00000710 RMS(Int)= 0.03387444 Iteration 54 RMS(Cart)= 0.00000693 RMS(Int)= 0.03386608 Iteration 55 RMS(Cart)= 0.00000676 RMS(Int)= 0.03385792 Iteration 56 RMS(Cart)= 0.00000659 RMS(Int)= 0.03384997 Iteration 57 RMS(Cart)= 0.00000643 RMS(Int)= 0.03384221 Iteration 58 RMS(Cart)= 0.00000628 RMS(Int)= 0.03383463 Iteration 59 RMS(Cart)= 0.00000612 RMS(Int)= 0.03382724 Iteration 60 RMS(Cart)= 0.00000597 RMS(Int)= 0.03382004 Iteration 61 RMS(Cart)= 0.00000583 RMS(Int)= 0.03381300 Iteration 62 RMS(Cart)= 0.00000569 RMS(Int)= 0.03380614 Iteration 63 RMS(Cart)= 0.00000555 RMS(Int)= 0.03379944 Iteration 64 RMS(Cart)= 0.00000542 RMS(Int)= 0.03379291 Iteration 65 RMS(Cart)= 0.00000528 RMS(Int)= 0.03378653 Iteration 66 RMS(Cart)= 0.00000516 RMS(Int)= 0.03378031 Iteration 67 RMS(Cart)= 0.00000503 RMS(Int)= 0.03377424 Iteration 68 RMS(Cart)= 0.00000491 RMS(Int)= 0.03376832 Iteration 69 RMS(Cart)= 0.00000479 RMS(Int)= 0.03376253 Iteration 70 RMS(Cart)= 0.00000468 RMS(Int)= 0.03375689 Iteration 71 RMS(Cart)= 0.00000456 RMS(Int)= 0.03375139 Iteration 72 RMS(Cart)= 0.00000445 RMS(Int)= 0.03374602 Iteration 73 RMS(Cart)= 0.00000435 RMS(Int)= 0.03374077 Iteration 74 RMS(Cart)= 0.00000424 RMS(Int)= 0.03373565 Iteration 75 RMS(Cart)= 0.00000414 RMS(Int)= 0.03373066 Iteration 76 RMS(Cart)= 0.00000404 RMS(Int)= 0.03372579 Iteration 77 RMS(Cart)= 0.00000394 RMS(Int)= 0.03372103 Iteration 78 RMS(Cart)= 0.00000385 RMS(Int)= 0.03371639 Iteration 79 RMS(Cart)= 0.00000376 RMS(Int)= 0.03371186 Iteration 80 RMS(Cart)= 0.00000367 RMS(Int)= 0.03370743 Iteration 81 RMS(Cart)= 0.00000358 RMS(Int)= 0.03370312 Iteration 82 RMS(Cart)= 0.00000349 RMS(Int)= 0.03369890 Iteration 83 RMS(Cart)= 0.00000341 RMS(Int)= 0.03369479 Iteration 84 RMS(Cart)= 0.00000333 RMS(Int)= 0.03369078 Iteration 85 RMS(Cart)= 0.00000325 RMS(Int)= 0.03368686 Iteration 86 RMS(Cart)= 0.00000317 RMS(Int)= 0.03368304 Iteration 87 RMS(Cart)= 0.00000309 RMS(Int)= 0.03367930 Iteration 88 RMS(Cart)= 0.00000302 RMS(Int)= 0.03367566 Iteration 89 RMS(Cart)= 0.00000295 RMS(Int)= 0.03367210 Iteration 90 RMS(Cart)= 0.00000288 RMS(Int)= 0.03366863 Iteration 91 RMS(Cart)= 0.00000281 RMS(Int)= 0.03366524 Iteration 92 RMS(Cart)= 0.00000274 RMS(Int)= 0.03366194 Iteration 93 RMS(Cart)= 0.00000268 RMS(Int)= 0.03365871 Iteration 94 RMS(Cart)= 0.00000261 RMS(Int)= 0.03365556 Iteration 95 RMS(Cart)= 0.00000255 RMS(Int)= 0.03365248 Iteration 96 RMS(Cart)= 0.00000249 RMS(Int)= 0.03364948 Iteration 97 RMS(Cart)= 0.00000243 RMS(Int)= 0.03364654 Iteration 98 RMS(Cart)= 0.00000237 RMS(Int)= 0.03364368 Iteration 99 RMS(Cart)= 0.00000232 RMS(Int)= 0.03364089 Iteration100 RMS(Cart)= 0.00000226 RMS(Int)= 0.03363816 New curvilinear step not converged. ITry= 1 IFail=1 DXMaxC= 2.90D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00288640 RMS(Int)= 0.03131268 New curvilinear step failed, DQL= 3.10D+00 SP=-1.00D-02. ITry= 2 IFail=1 DXMaxC= 2.01D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 3.10D+00 SP=-1.12D-02. ITry= 3 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 3.10D+00 SP=-2.90D-02. ITry= 4 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 3.11D+00 SP=-4.67D-02. ITry= 5 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 3.11D+00 SP=-6.43D-02. ITry= 6 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 3.11D+00 SP=-8.17D-02. ITry= 7 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 3.12D+00 SP=-9.91D-02. ITry= 8 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 3.11D+00 SP=-1.16D-01. ITry= 9 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00320441 RMS(Int)= 0.00002717 Iteration 2 RMS(Cart)= 0.00001088 RMS(Int)= 0.00000626 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000626 ITry=10 IFail=0 DXMaxC= 2.23D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25621 0.00462 0.00000 0.00382 0.00038 2.25659 R2 2.25194 0.00255 0.00000 0.00262 0.00026 2.25220 R3 2.58903 -0.00127 0.00000 -0.00397 -0.00041 2.58862 R4 2.85808 -0.00089 0.00000 0.00354 0.00035 2.85843 R5 2.76578 -0.00006 0.00000 0.01179 0.00117 2.76695 R6 2.70687 -0.00678 0.00000 -0.02622 -0.00262 2.70425 R7 2.87315 0.00123 0.00000 0.00374 0.00037 2.87352 R8 2.55270 0.00455 0.00000 0.00854 0.00084 2.55354 R9 2.02807 -0.00006 0.00000 0.00005 0.00001 2.02807 R10 2.04539 -0.00019 0.00000 0.00395 0.00039 2.04578 R11 2.93339 -0.00203 0.00000 -0.01320 -0.00133 2.93207 R12 2.91116 -0.00163 0.00000 -0.01087 -0.00109 2.91007 R13 4.00805 -0.00140 0.00000 0.00030 0.00003 4.00808 R14 2.66229 0.00033 0.00000 0.00810 0.00080 2.66309 R15 2.06933 -0.00331 0.00000 -0.02337 -0.00234 2.06699 R16 2.84110 -0.00052 0.00000 0.00127 0.00013 2.84122 R17 4.99054 0.00307 0.00000 -0.01026 -0.00102 4.98952 R18 3.16338 0.00000 0.00000 -0.01317 -0.00131 3.16207 R19 2.02519 0.00002 0.00000 -0.00016 -0.00002 2.02517 R20 3.83093 -0.00057 0.00000 -0.01604 -0.00160 3.82933 R21 5.00453 -0.00169 0.00000 -0.01684 -0.00169 5.00285 R22 2.04657 0.00096 0.00000 0.00008 0.00001 2.04658 R23 2.05769 -0.00053 0.00000 0.00045 0.00005 2.05774 R24 2.93187 -0.00289 0.00000 -0.00576 -0.00058 2.93129 R25 2.04183 0.00003 0.00000 -0.00044 -0.00004 2.04179 R26 2.05025 0.00000 0.00000 -0.00072 -0.00007 2.05018 R27 2.11137 -0.00075 0.00000 -0.00435 -0.00043 2.11094 R28 2.84967 -0.00214 0.00000 -0.01530 -0.00150 2.84817 R29 2.02660 0.00255 0.00000 -0.00115 -0.00011 2.02649 A1 2.17975 0.00097 0.00000 0.00289 0.00029 2.18003 A2 2.27479 -0.00011 0.00000 -0.00958 -0.00096 2.27383 A3 1.82862 -0.00087 0.00000 0.00667 0.00067 1.82929 A4 2.07189 0.00068 0.00000 -0.00086 -0.00009 2.07180 A5 2.39943 -0.00091 0.00000 0.00753 0.00075 2.40018 A6 1.80813 0.00016 0.00000 -0.00721 -0.00071 1.80742 A7 1.94701 -0.00040 0.00000 -0.00378 -0.00038 1.94663 A8 2.07308 0.00017 0.00000 0.00486 0.00049 2.07357 A9 2.09739 -0.00015 0.00000 -0.00315 -0.00032 2.09707 A10 2.10644 0.00000 0.00000 -0.00360 -0.00036 2.10608 A11 1.95495 -0.00028 0.00000 0.00078 0.00008 1.95503 A12 1.84551 0.00081 0.00000 0.01361 0.00136 1.84687 A13 1.74742 -0.00038 0.00000 0.00262 0.00026 1.74768 A14 1.28470 -0.00037 0.00000 0.01334 0.00133 1.28604 A15 1.92032 -0.00039 0.00000 -0.00342 -0.00034 1.91997 A16 1.93610 -0.00002 0.00000 0.00189 0.00019 1.93628 A17 2.05099 0.00029 0.00000 -0.01376 -0.00137 2.04962 A18 2.43883 0.00049 0.00000 0.00471 0.00047 2.43930 A19 2.10974 -0.00047 0.00000 -0.00461 -0.00046 2.10928 A20 2.12118 -0.00141 0.00000 -0.01945 -0.00194 2.11924 A21 1.70931 -0.00025 0.00000 -0.01167 -0.00116 1.70815 A22 1.83125 -0.00026 0.00000 -0.00783 -0.00078 1.83048 A23 2.03355 0.00206 0.00000 0.02513 0.00251 2.03606 A24 1.82145 0.00057 0.00000 0.00335 0.00033 1.82178 A25 1.35346 -0.00124 0.00000 0.00383 0.00038 1.35384 A26 1.45029 -0.00112 0.00000 0.00185 0.00018 1.45048 A27 2.07890 -0.00148 0.00000 0.00055 0.00005 2.07895 A28 2.11290 0.00122 0.00000 0.00124 0.00013 2.11303 A29 2.08711 0.00025 0.00000 -0.00274 -0.00027 2.08683 A30 1.89924 -0.00116 0.00000 -0.00282 -0.00028 1.89896 A31 1.88833 -0.00156 0.00000 -0.01997 -0.00199 1.88634 A32 1.93995 0.00380 0.00000 0.02832 0.00283 1.94277 A33 1.87945 0.00112 0.00000 0.00410 0.00041 1.87986 A34 1.90998 -0.00148 0.00000 -0.00445 -0.00044 1.90953 A35 1.94533 -0.00081 0.00000 -0.00597 -0.00060 1.94474 A36 1.96208 -0.00125 0.00000 0.00403 0.00039 1.96247 A37 1.94669 -0.00073 0.00000 -0.01382 -0.00138 1.94532 A38 1.85130 0.00145 0.00000 0.01080 0.00108 1.85238 A39 1.91242 0.00145 0.00000 0.00120 0.00012 1.91254 A40 1.91079 -0.00086 0.00000 -0.00478 -0.00047 1.91032 A41 1.87757 -0.00005 0.00000 0.00285 0.00028 1.87786 A42 2.14096 -0.00089 0.00000 -0.02049 -0.00206 2.13890 A43 1.79563 0.00012 0.00000 0.02140 0.00214 1.79778 A44 1.74417 -0.00039 0.00000 -0.01044 -0.00104 1.74313 A45 1.82839 0.00036 0.00000 0.00860 0.00086 1.82925 A46 2.05170 0.00083 0.00000 -0.00907 -0.00091 2.05079 A47 3.53981 -0.00026 0.00000 0.01096 0.00110 3.54090 A48 1.93244 -0.00014 0.00000 0.02313 0.00231 1.93476 A49 0.77871 -0.00030 0.00000 -0.00599 -0.00060 0.77811 A50 0.93256 -0.00011 0.00000 0.00500 0.00050 0.93306 A51 2.60553 -0.00079 0.00000 0.02845 0.00282 2.60835 A52 1.83479 0.00134 0.00000 0.02683 0.00266 1.83745 A53 2.30020 -0.00010 0.00000 0.01733 0.00172 2.30192 A54 1.56472 -0.00010 0.00000 0.01718 0.00171 1.56643 A55 0.34938 -0.00077 0.00000 -0.00378 -0.00038 0.34900 A56 4.13499 0.00124 0.00000 0.04416 0.00439 4.13938 A57 2.30296 0.00083 0.00000 0.08870 0.00887 2.31183 A58 2.57111 0.00096 0.00000 0.00530 0.00053 2.57165 A59 3.13830 0.00049 0.00000 0.01710 0.00171 3.14001 D1 -2.84489 -0.00056 0.00000 0.00250 0.00024 -2.84465 D2 0.30448 0.00026 0.00000 0.00614 0.00062 0.30510 D3 0.26111 0.00102 0.00000 0.05483 0.00548 0.26659 D4 -1.78441 0.00096 0.00000 0.03752 0.00375 -1.78065 D5 2.56634 0.00110 0.00000 0.01439 0.00144 2.56777 D6 -2.88885 0.00014 0.00000 0.05099 0.00508 -2.88377 D7 1.34881 0.00009 0.00000 0.03368 0.00336 1.35218 D8 -0.58363 0.00023 0.00000 0.01055 0.00105 -0.58258 D9 -3.09445 -0.00101 0.00000 -0.02299 -0.00230 -3.09675 D10 0.12406 -0.00023 0.00000 -0.01790 -0.00178 0.12227 D11 0.71004 -0.00097 0.00000 -0.10224 -0.01024 0.69980 D12 2.73940 0.00061 0.00000 0.02280 0.00229 2.74169 D13 0.43644 -0.00023 0.00000 -0.06589 -0.00658 0.42986 D14 -2.53142 -0.00185 0.00000 -0.10972 -0.01099 -2.54242 D15 -0.50206 -0.00027 0.00000 0.01532 0.00153 -0.50053 D16 -2.80502 -0.00110 0.00000 -0.07338 -0.00734 -2.81236 D17 2.95213 0.00009 0.00000 0.00505 0.00050 2.95263 D18 0.86040 0.00021 0.00000 0.00022 0.00002 0.86042 D19 -1.27826 -0.00026 0.00000 0.00900 0.00089 -1.27737 D20 -1.54864 -0.00017 0.00000 -0.00424 -0.00043 -1.54907 D21 -0.30880 0.00020 0.00000 -0.01300 -0.00130 -0.31010 D22 -2.40052 0.00031 0.00000 -0.01783 -0.00178 -2.40230 D23 1.74400 -0.00015 0.00000 -0.00905 -0.00091 1.74309 D24 1.47362 -0.00007 0.00000 -0.02229 -0.00223 1.47139 D25 -0.12084 -0.00009 0.00000 -0.01662 -0.00166 -0.12250 D26 2.92107 -0.00017 0.00000 -0.02779 -0.00278 2.91829 D27 3.14072 -0.00018 0.00000 0.00150 0.00015 3.14087 D28 -0.10056 -0.00027 0.00000 -0.00967 -0.00097 -0.10152 D29 -1.01995 0.00093 0.00000 0.05018 0.00502 -1.01493 D30 3.10716 0.00051 0.00000 0.05605 0.00560 3.11277 D31 1.06785 0.00010 0.00000 0.05352 0.00535 1.07320 D32 -3.13428 0.00100 0.00000 0.04301 0.00430 -3.12997 D33 0.99284 0.00057 0.00000 0.04888 0.00489 0.99773 D34 -1.04648 0.00016 0.00000 0.04634 0.00464 -1.04184 D35 0.91122 0.00114 0.00000 0.05559 0.00556 0.91678 D36 -1.24485 0.00072 0.00000 0.06146 0.00614 -1.23871 D37 2.99902 0.00031 0.00000 0.05892 0.00589 3.00491 D38 0.42964 0.00137 0.00000 0.08729 0.00873 0.43838 D39 -1.72643 0.00095 0.00000 0.09316 0.00932 -1.71711 D40 2.51744 0.00053 0.00000 0.09062 0.00906 2.52651 D41 -2.55662 0.00026 0.00000 -0.05599 -0.00559 -2.56221 D42 -0.52710 0.00018 0.00000 -0.03265 -0.00326 -0.53036 D43 1.55450 0.00089 0.00000 -0.00699 -0.00069 1.55380 D44 -0.48988 -0.00027 0.00000 -0.05292 -0.00529 -0.49517 D45 1.53964 -0.00035 0.00000 -0.02958 -0.00296 1.53668 D46 -2.66195 0.00036 0.00000 -0.00393 -0.00039 -2.66234 D47 1.74026 -0.00059 0.00000 -0.06824 -0.00681 1.73344 D48 -2.51341 -0.00067 0.00000 -0.04490 -0.00449 -2.51789 D49 -0.43181 0.00004 0.00000 -0.01925 -0.00192 -0.43373 D50 2.59921 0.00008 0.00000 -0.03116 -0.00311 2.59609 D51 0.93809 -0.00066 0.00000 -0.06695 -0.00669 0.93140 D52 2.84166 0.00004 0.00000 -0.00349 -0.00034 2.84132 D53 -0.20174 0.00006 0.00000 0.00728 0.00073 -0.20101 D54 -0.51378 0.00135 0.00000 0.00558 0.00056 -0.51322 D55 2.72600 0.00138 0.00000 0.01635 0.00163 2.72763 D56 0.88629 -0.00030 0.00000 0.00239 0.00024 0.88654 D57 -2.15711 -0.00028 0.00000 0.01316 0.00132 -2.15579 D58 1.07460 -0.00054 0.00000 -0.00243 -0.00024 1.07436 D59 -1.96881 -0.00052 0.00000 0.00834 0.00084 -1.96797 D60 2.39271 -0.00035 0.00000 0.04967 0.00497 2.39768 D61 -1.85312 -0.00050 0.00000 0.04209 0.00421 -1.84890 D62 0.28819 -0.00013 0.00000 0.03934 0.00394 0.29213 D63 -0.95387 0.00063 0.00000 0.05517 0.00552 -0.94835 D64 1.08350 0.00048 0.00000 0.04759 0.00476 1.08826 D65 -3.05838 0.00085 0.00000 0.04484 0.00448 -3.05390 D66 0.79152 0.00042 0.00000 0.05731 0.00573 0.79724 D67 2.82888 0.00027 0.00000 0.04973 0.00497 2.83385 D68 -1.31300 0.00063 0.00000 0.04698 0.00469 -1.30831 D69 0.58979 0.00065 0.00000 0.05815 0.00581 0.59560 D70 2.62715 0.00050 0.00000 0.05057 0.00505 2.63220 D71 -1.51473 0.00087 0.00000 0.04782 0.00478 -1.50995 D72 1.54255 0.00083 0.00000 0.12197 0.01221 1.55476 D73 -0.55261 -0.00114 0.00000 0.00253 0.00025 -0.55237 D74 2.17176 0.00050 0.00000 0.02398 0.00240 2.17415 D75 -0.63549 0.00124 0.00000 0.13059 0.01307 -0.62242 D76 -2.73065 -0.00073 0.00000 0.01115 0.00111 -2.72954 D77 -0.00628 0.00092 0.00000 0.03260 0.00326 -0.00302 D78 -2.63464 -0.00061 0.00000 0.10419 0.01043 -2.62421 D79 1.55338 -0.00258 0.00000 -0.01525 -0.00153 1.55185 D80 -2.00544 -0.00093 0.00000 0.00620 0.00062 -2.00481 D81 -1.00733 0.00060 0.00000 0.02675 0.00267 -1.00465 D82 1.10209 -0.00113 0.00000 0.00691 0.00069 1.10278 D83 0.49441 -0.00035 0.00000 -0.06300 -0.00631 0.48811 D84 2.66949 -0.00111 0.00000 -0.07715 -0.00772 2.66177 D85 -1.55843 -0.00082 0.00000 -0.07580 -0.00758 -1.56601 D86 -1.60376 -0.00035 0.00000 -0.07453 -0.00746 -1.61121 D87 0.57131 -0.00111 0.00000 -0.08868 -0.00887 0.56245 D88 2.62659 -0.00083 0.00000 -0.08733 -0.00873 2.61786 D89 2.60248 -0.00028 0.00000 -0.07305 -0.00731 2.59518 D90 -1.50563 -0.00104 0.00000 -0.08719 -0.00872 -1.51435 D91 0.54964 -0.00075 0.00000 -0.08585 -0.00858 0.54106 D92 2.25603 -0.00078 0.00000 -0.00796 -0.00081 2.25522 D93 1.76098 -0.00095 0.00000 -0.00793 -0.00080 1.76018 D94 0.66979 0.00061 0.00000 -0.01357 -0.00136 0.66844 D95 -2.94755 0.00033 0.00000 0.04296 0.00430 -2.94325 D96 3.02933 -0.00031 0.00000 -0.05819 -0.00582 3.02351 D97 -0.58801 -0.00060 0.00000 -0.00166 -0.00017 -0.58817 D98 -2.83911 0.00030 0.00000 0.05206 0.00520 -2.83390 D99 -3.07664 0.00091 0.00000 0.04064 0.00406 -3.07258 D100 2.64999 0.00032 0.00000 -0.02489 -0.00250 2.64748 D101 2.37942 0.00011 0.00000 -0.02291 -0.00230 2.37712 D102 -0.97622 -0.00098 0.00000 -0.00383 -0.00038 -0.97660 D103 -1.43963 -0.00012 0.00000 -0.00658 -0.00065 -1.44028 D104 -1.09482 -0.00093 0.00000 -0.00185 -0.00018 -1.09500 D105 -1.55823 -0.00007 0.00000 -0.00460 -0.00045 -1.55869 D106 2.72663 -0.00035 0.00000 0.07358 0.00734 2.73397 D107 -2.02724 -0.00015 0.00000 0.08113 0.00811 -2.01913 Item Value Threshold Converged? Maximum Force 0.006783 0.000450 NO RMS Force 0.001163 0.000300 NO Maximum Displacement 0.022328 0.001800 NO RMS Displacement 0.003206 0.001200 NO Predicted change in Energy=-3.064122D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.334776 1.235463 -0.980839 2 8 0 0.585764 5.584620 -0.227275 3 6 0 0.802272 4.451316 -0.525890 4 6 0 0.385278 2.153925 -0.728037 5 8 0 -0.159959 3.511601 -0.785719 6 6 0 4.389522 3.761990 -1.292969 7 6 0 3.456076 4.289066 -0.214501 8 6 0 4.260175 1.632220 -0.238269 9 6 0 4.693092 2.445306 -1.304783 10 1 0 4.707190 4.404208 -2.091982 11 1 0 5.174241 1.996258 -2.150561 12 1 0 4.235943 0.543168 -0.337170 13 1 0 3.435038 5.371153 -0.189388 14 6 0 4.076079 2.188066 1.146538 15 1 0 3.158238 1.791470 1.562684 16 1 0 4.899878 1.834711 1.764774 17 6 0 4.006086 3.737540 1.127407 18 1 0 3.420567 4.083951 1.966795 19 1 0 5.005607 4.145715 1.234072 20 6 0 2.114680 3.724020 -0.717298 21 1 0 2.220253 3.684198 -1.828644 22 6 0 1.718753 2.348117 -0.246398 23 1 0 2.589869 1.723555 -0.278918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.508926 0.000000 3 C 3.441157 1.191815 0.000000 4 C 1.194135 3.472840 2.343662 0.000000 5 O 2.291165 2.272745 1.369840 1.464204 0.000000 6 C 5.366541 4.350432 3.732553 4.351896 4.584515 7 C 4.927710 3.149177 2.676933 3.775228 3.742520 8 C 4.671446 5.396562 4.470696 3.940416 4.834187 9 C 5.181517 5.280762 4.446260 4.356007 4.995849 10 H 6.057805 4.675111 4.207524 5.059945 5.117833 11 H 5.682986 6.134288 5.270766 4.998259 5.710757 12 H 4.667447 6.225120 5.205702 4.192248 5.323228 13 H 5.651710 2.857511 2.809056 4.465617 4.091155 14 C 4.988870 5.060261 4.317074 4.139711 4.840390 15 H 4.356582 4.920321 4.121590 3.614981 4.414101 16 H 5.941304 6.053236 5.374397 5.166974 5.909225 17 C 5.435823 4.116488 3.675227 4.365863 4.589884 18 H 5.559229 3.886137 3.633718 4.494452 4.552371 19 H 6.472641 4.872473 4.567153 5.400420 5.582537 20 C 3.501743 2.457547 1.512618 2.335839 2.285561 21 H 3.639127 2.974482 2.072754 2.630628 2.604399 22 C 2.448343 3.429136 2.311168 1.431028 2.274669 23 H 3.047044 4.350509 3.270654 2.290665 3.318962 6 7 8 9 10 6 C 0.000000 7 C 1.520600 0.000000 8 C 2.380135 2.775963 0.000000 9 C 1.351277 2.473534 1.409247 0.000000 10 H 1.073209 2.259088 3.364519 2.111203 0.000000 11 H 2.114014 3.457945 2.150558 1.071676 2.453526 12 H 3.361244 3.828184 1.093802 2.182519 4.267209 13 H 2.172173 1.082583 3.829211 3.374519 2.484596 14 C 2.920048 2.578959 1.503511 2.540836 3.974619 15 H 3.681545 3.079786 2.117324 3.317475 4.752077 16 H 3.650297 3.467846 2.112441 3.136521 4.638320 17 C 2.450682 1.551582 2.522301 2.838554 3.361615 18 H 3.415933 2.191207 3.402681 3.873977 4.269852 19 H 2.629209 2.126019 3.006844 3.071617 3.349404 20 C 2.346859 1.539943 3.034509 2.937423 3.012228 21 H 2.235784 2.120986 3.301695 2.814998 2.602426 22 C 3.198024 2.605109 2.640342 3.158531 4.069945 23 H 2.902115 2.708563 1.673295 2.448851 3.867319 11 12 13 14 15 11 H 0.000000 12 H 2.506045 0.000000 13 H 4.273282 4.896195 0.000000 14 C 3.480461 2.220953 3.511078 0.000000 15 H 4.230177 2.515781 3.995060 1.083004 0.000000 16 H 3.928259 2.554812 4.297781 1.088909 1.753859 17 C 3.891236 3.521623 2.174565 1.551172 2.166910 18 H 4.938264 4.302353 2.511219 2.167233 2.342561 19 H 4.013021 4.004937 2.448391 2.168887 3.010519 20 C 3.794774 3.842145 2.176024 3.111290 3.165768 21 H 3.417428 4.019151 2.647392 3.812375 3.995415 22 C 3.961065 3.098763 3.476727 2.742785 2.377972 23 H 3.202560 2.026393 3.745303 2.111046 1.928511 16 17 18 19 20 16 H 0.000000 17 C 2.196784 0.000000 18 H 2.699677 1.080466 0.000000 19 H 2.373512 1.084908 1.747298 0.000000 20 C 4.181806 2.642071 3.006534 3.513279 0.000000 21 H 4.849088 3.454024 4.000740 4.165504 1.117059 22 C 3.798415 3.008277 3.287478 4.028220 1.507188 23 H 3.086289 2.835411 3.362255 3.740559 2.102342 21 22 23 21 H 0.000000 22 C 2.130755 0.000000 23 H 2.526339 1.072371 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.517864 2.196141 0.055366 2 8 0 -1.942431 -2.268333 -0.204946 3 6 0 -1.657479 -1.135640 0.032188 4 6 0 -1.865418 1.198342 -0.012975 5 8 0 -2.547262 -0.094792 0.069405 6 6 0 1.835537 -0.696394 1.272289 7 6 0 1.016362 -1.237294 0.110995 8 6 0 2.072401 1.329102 0.044973 9 6 0 2.265408 0.583824 1.225348 10 1 0 1.970240 -1.286951 2.158221 11 1 0 2.664366 1.065505 2.095581 12 1 0 2.144185 2.420520 0.052639 13 1 0 0.890225 -2.310954 0.168696 14 6 0 2.031729 0.665208 -1.303410 15 1 0 1.226923 1.100616 -1.882725 16 1 0 2.966311 0.885623 -1.816924 17 6 0 1.804030 -0.863564 -1.172481 18 1 0 1.311724 -1.233672 -2.060210 19 1 0 2.762324 -1.366282 -1.095210 20 6 0 -0.319027 -0.512051 0.360360 21 1 0 -0.368830 -0.378459 1.468283 22 6 0 -0.503481 0.843564 -0.272018 23 1 0 0.412624 1.389329 -0.158568 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2932943 0.6868695 0.5471569 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 797.4739791318 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 4.41D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\final project\Dielsalder_react_prod_ENDO_Qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000161 -0.000484 0.000093 Ang= -0.06 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.505511986 A.U. after 13 cycles NFock= 13 Conv=0.72D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.002188053 -0.003877125 -0.000703956 2 8 0.000016495 0.002895666 -0.001327645 3 6 -0.000024676 -0.003220465 0.003703564 4 6 0.007947156 0.002568616 0.004513404 5 8 0.001027393 0.000416137 0.000866713 6 6 -0.001686963 0.003360281 -0.000628103 7 6 -0.000327769 -0.003908462 0.000962753 8 6 0.004593767 -0.011170319 0.004062475 9 6 0.000995033 -0.003083389 -0.001178169 10 1 0.000306983 0.000114016 0.000286965 11 1 -0.000456702 -0.000458431 -0.000044049 12 1 0.006264625 0.012982023 -0.000757773 13 1 -0.000202833 -0.001207513 -0.001532450 14 6 0.001093843 0.006347266 -0.003967572 15 1 -0.000444833 -0.000291711 0.000948131 16 1 0.001143877 0.000745651 -0.001948708 17 6 -0.002212343 0.000740859 0.001879501 18 1 -0.002295407 -0.000429491 -0.001390513 19 1 -0.000137785 -0.000163133 0.002096771 20 6 0.001827987 -0.002414691 -0.000225560 21 1 0.000370986 0.003204113 0.002904871 22 6 0.002017764 0.024928206 -0.009231691 23 1 -0.017628541 -0.028078105 0.000711040 ------------------------------------------------------------------- Cartesian Forces: Max 0.028078105 RMS 0.006004684 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006514895 RMS 0.001080207 Search for a saddle point. Step number 51 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 49 50 51 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01524 -0.00011 0.00158 0.00442 0.00921 Eigenvalues --- 0.01084 0.01363 0.01458 0.01837 0.01973 Eigenvalues --- 0.02299 0.02346 0.02576 0.03141 0.03315 Eigenvalues --- 0.03451 0.03557 0.03909 0.03993 0.04178 Eigenvalues --- 0.04245 0.04466 0.04750 0.05108 0.06011 Eigenvalues --- 0.06679 0.07724 0.08001 0.08097 0.08848 Eigenvalues --- 0.09998 0.12007 0.12330 0.12396 0.13092 Eigenvalues --- 0.13230 0.14472 0.15651 0.16365 0.17429 Eigenvalues --- 0.21032 0.21528 0.22685 0.23954 0.24220 Eigenvalues --- 0.24742 0.24925 0.27138 0.27811 0.29173 Eigenvalues --- 0.29643 0.30026 0.30661 0.30787 0.31657 Eigenvalues --- 0.33273 0.34580 0.35593 0.35646 0.43401 Eigenvalues --- 0.55615 0.85514 0.868841000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D107 D77 D74 D81 D80 1 0.79492 0.19455 0.15903 0.15484 0.15416 D82 D106 R18 A59 D16 1 0.15235 -0.12980 -0.12974 0.10188 -0.09426 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00112 -0.00415 -0.00034 -0.01524 2 R2 -0.00124 -0.00173 0.00174 -0.00011 3 R3 -0.00521 -0.00749 0.00331 0.00158 4 R4 0.00814 0.01839 -0.00016 0.00442 5 R5 0.00557 -0.02090 0.00070 0.00921 6 R6 0.00722 0.01941 -0.00002 0.01084 7 R7 0.00548 0.01646 -0.00140 0.01363 8 R8 -0.01461 0.00402 -0.00031 0.01458 9 R9 -0.00097 -0.00072 -0.00010 0.01837 10 R10 -0.02992 -0.01859 -0.00005 0.01973 11 R11 0.00547 0.01653 -0.00086 0.02299 12 R12 -0.11966 -0.02956 0.00069 0.02346 13 R13 -0.21064 -0.01428 0.00080 0.02576 14 R14 -0.02484 0.03306 0.00028 0.03141 15 R15 -0.00588 -0.00488 -0.00032 0.03315 16 R16 -0.03534 -0.00445 0.00064 0.03451 17 R17 -0.14597 -0.08692 0.00052 0.03557 18 R18 -0.14427 -0.12974 0.00033 0.03909 19 R19 -0.00105 0.00015 -0.00072 0.03993 20 R20 -0.20586 -0.03648 0.00049 0.04178 21 R21 -0.08969 -0.08110 0.00168 0.04245 22 R22 -0.00175 0.00240 0.00045 0.04466 23 R23 -0.00148 -0.00468 -0.00233 0.04750 24 R24 -0.02809 -0.00159 -0.00038 0.05108 25 R25 -0.00188 -0.00017 0.00136 0.06011 26 R26 -0.00167 0.00044 -0.00140 0.06679 27 R27 0.04507 -0.08921 -0.00036 0.07724 28 R28 0.02361 -0.00096 -0.00108 0.08001 29 R29 0.01803 0.04102 -0.00102 0.08097 30 A1 0.00015 -0.00569 -0.00181 0.08848 31 A2 -0.00669 0.00230 -0.00261 0.09998 32 A3 0.00671 0.00301 0.00080 0.12007 33 A4 -0.00380 0.00680 0.00174 0.12330 34 A5 -0.00615 -0.00039 -0.00293 0.12396 35 A6 0.01174 -0.00750 0.00431 0.13092 36 A7 -0.00460 0.00134 0.00165 0.13230 37 A8 -0.00070 -0.00896 -0.00309 0.14472 38 A9 0.00241 0.00080 0.00335 0.15651 39 A10 -0.00191 0.00984 -0.00123 0.16365 40 A11 -0.02208 -0.01614 -0.00166 0.17429 41 A12 -0.01052 -0.01427 0.00413 0.21032 42 A13 0.12228 0.00612 -0.00032 0.21528 43 A14 0.06414 0.04217 -0.00116 0.22685 44 A15 0.00161 0.03906 0.00347 0.23954 45 A16 0.06173 -0.01537 0.00027 0.24220 46 A17 -0.14699 -0.00500 -0.00160 0.24742 47 A18 -0.09967 -0.01367 0.00108 0.24925 48 A19 -0.00466 -0.05608 -0.00334 0.27138 49 A20 0.04970 -0.00233 -0.00080 0.27811 50 A21 0.12274 0.01825 -0.00341 0.29173 51 A22 0.15211 0.05158 0.00088 0.29643 52 A23 -0.04338 0.04112 -0.00127 0.30026 53 A24 -0.02770 0.05228 0.00010 0.30661 54 A25 -0.11014 0.02293 -0.00075 0.30787 55 A26 -0.12624 -0.00412 0.00176 0.31657 56 A27 -0.02445 -0.00383 -0.00410 0.33273 57 A28 0.01100 0.00565 -0.00154 0.34580 58 A29 0.01279 -0.00081 -0.00043 0.35593 59 A30 0.02554 -0.01294 -0.00021 0.35646 60 A31 -0.00684 0.03162 0.00463 0.43401 61 A32 -0.03092 -0.01580 0.00152 0.55615 62 A33 -0.00533 0.00052 -0.00079 0.85514 63 A34 -0.00112 -0.00970 0.00404 0.86884 64 A35 0.01980 0.00667 0.000001000.00000 65 A36 0.00098 0.01198 0.000001000.00000 66 A37 -0.01476 0.00435 0.000001000.00000 67 A38 0.01500 -0.01076 0.000001000.00000 68 A39 0.00084 0.00837 0.000001000.00000 69 A40 -0.00093 -0.02178 0.000001000.00000 70 A41 -0.00066 0.00629 0.000001000.00000 71 A42 0.08722 0.00011 0.000001000.00000 72 A43 -0.03307 -0.03509 0.000001000.00000 73 A44 0.00025 -0.02319 0.000001000.00000 74 A45 -0.09432 0.05042 0.000001000.00000 75 A46 0.05691 0.01323 0.000001000.00000 76 A47 -0.03282 -0.05828 0.000001000.00000 77 A48 -0.05086 -0.03304 0.000001000.00000 78 A49 0.03584 -0.01964 0.000001000.00000 79 A50 0.02242 -0.00284 0.000001000.00000 80 A51 -0.08514 -0.01678 0.000001000.00000 81 A52 -0.01076 -0.00649 0.000001000.00000 82 A53 -0.05922 0.01736 0.000001000.00000 83 A54 -0.02641 0.00588 0.000001000.00000 84 A55 0.01219 -0.00951 0.000001000.00000 85 A56 -0.06997 0.01087 0.000001000.00000 86 A57 -0.08997 0.04867 0.000001000.00000 87 A58 -0.03196 0.00162 0.000001000.00000 88 A59 0.04058 0.10188 0.000001000.00000 89 D1 0.02259 -0.04353 0.000001000.00000 90 D2 0.00205 0.00173 0.000001000.00000 91 D3 -0.17419 0.02757 0.000001000.00000 92 D4 -0.07296 -0.00990 0.000001000.00000 93 D5 -0.02210 0.02314 0.000001000.00000 94 D6 -0.15205 -0.02114 0.000001000.00000 95 D7 -0.05082 -0.05861 0.000001000.00000 96 D8 0.00004 -0.02557 0.000001000.00000 97 D9 0.01624 0.01455 0.000001000.00000 98 D10 -0.00169 0.02578 0.000001000.00000 99 D11 0.16401 -0.01198 0.000001000.00000 100 D12 -0.01795 -0.03138 0.000001000.00000 101 D13 0.07202 -0.08006 0.000001000.00000 102 D14 0.18780 -0.02618 0.000001000.00000 103 D15 0.00584 -0.04558 0.000001000.00000 104 D16 0.09581 -0.09426 0.000001000.00000 105 D17 -0.02330 0.03237 0.000001000.00000 106 D18 -0.00630 0.00291 0.000001000.00000 107 D19 0.10613 0.01131 0.000001000.00000 108 D20 0.09043 0.01133 0.000001000.00000 109 D21 -0.02537 0.04865 0.000001000.00000 110 D22 -0.00837 0.01919 0.000001000.00000 111 D23 0.10407 0.02759 0.000001000.00000 112 D24 0.08836 0.02761 0.000001000.00000 113 D25 0.00478 0.01901 0.000001000.00000 114 D26 -0.00204 0.03060 0.000001000.00000 115 D27 0.00655 0.00330 0.000001000.00000 116 D28 -0.00027 0.01488 0.000001000.00000 117 D29 -0.03174 -0.02370 0.000001000.00000 118 D30 -0.02243 -0.04691 0.000001000.00000 119 D31 -0.02273 -0.05039 0.000001000.00000 120 D32 0.00011 -0.01738 0.000001000.00000 121 D33 0.00943 -0.04059 0.000001000.00000 122 D34 0.00913 -0.04407 0.000001000.00000 123 D35 0.03866 -0.02810 0.000001000.00000 124 D36 0.04797 -0.05130 0.000001000.00000 125 D37 0.04768 -0.05478 0.000001000.00000 126 D38 0.04130 0.02338 0.000001000.00000 127 D39 0.05061 0.00017 0.000001000.00000 128 D40 0.05031 -0.00331 0.000001000.00000 129 D41 0.08425 -0.03350 0.000001000.00000 130 D42 0.01389 -0.03772 0.000001000.00000 131 D43 -0.07284 -0.01156 0.000001000.00000 132 D44 0.14931 -0.05506 0.000001000.00000 133 D45 0.07896 -0.05928 0.000001000.00000 134 D46 -0.00777 -0.03312 0.000001000.00000 135 D47 0.08033 -0.01815 0.000001000.00000 136 D48 0.00997 -0.02237 0.000001000.00000 137 D49 -0.07675 0.00379 0.000001000.00000 138 D50 0.03904 -0.03088 0.000001000.00000 139 D51 -0.03715 -0.06003 0.000001000.00000 140 D52 -0.00574 0.04284 0.000001000.00000 141 D53 0.00103 0.03105 0.000001000.00000 142 D54 -0.00159 -0.04996 0.000001000.00000 143 D55 0.00519 -0.06175 0.000001000.00000 144 D56 -0.05583 -0.01227 0.000001000.00000 145 D57 -0.04905 -0.02406 0.000001000.00000 146 D58 -0.04623 -0.02382 0.000001000.00000 147 D59 -0.03946 -0.03561 0.000001000.00000 148 D60 -0.02955 0.00737 0.000001000.00000 149 D61 -0.02589 0.01829 0.000001000.00000 150 D62 -0.02550 0.03780 0.000001000.00000 151 D63 -0.02163 -0.09284 0.000001000.00000 152 D64 -0.01797 -0.08192 0.000001000.00000 153 D65 -0.01758 -0.06240 0.000001000.00000 154 D66 -0.09885 -0.02868 0.000001000.00000 155 D67 -0.09519 -0.01776 0.000001000.00000 156 D68 -0.09480 0.00176 0.000001000.00000 157 D69 -0.13316 -0.05057 0.000001000.00000 158 D70 -0.12950 -0.03965 0.000001000.00000 159 D71 -0.12911 -0.02013 0.000001000.00000 160 D72 -0.13789 -0.02393 0.000001000.00000 161 D73 0.02315 -0.00436 0.000001000.00000 162 D74 0.11313 0.15903 0.000001000.00000 163 D75 -0.17330 0.01159 0.000001000.00000 164 D76 -0.01226 0.03116 0.000001000.00000 165 D77 0.07773 0.19455 0.000001000.00000 166 D78 -0.11173 -0.02880 0.000001000.00000 167 D79 0.04932 -0.00923 0.000001000.00000 168 D80 0.13930 0.15416 0.000001000.00000 169 D81 0.08577 0.15484 0.000001000.00000 170 D82 0.10989 0.15235 0.000001000.00000 171 D83 0.04815 -0.00117 0.000001000.00000 172 D84 0.03033 0.01930 0.000001000.00000 173 D85 0.02947 0.01904 0.000001000.00000 174 D86 0.03669 0.03139 0.000001000.00000 175 D87 0.01887 0.05186 0.000001000.00000 176 D88 0.01802 0.05160 0.000001000.00000 177 D89 0.03174 0.03285 0.000001000.00000 178 D90 0.01392 0.05332 0.000001000.00000 179 D91 0.01306 0.05306 0.000001000.00000 180 D92 0.03475 0.00745 0.000001000.00000 181 D93 0.05324 0.00039 0.000001000.00000 182 D94 -0.00851 0.03862 0.000001000.00000 183 D95 -0.12893 0.01917 0.000001000.00000 184 D96 0.15412 0.02781 0.000001000.00000 185 D97 0.03369 0.00836 0.000001000.00000 186 D98 -0.17270 0.00502 0.000001000.00000 187 D99 -0.18609 -0.04310 0.000001000.00000 188 D100 0.05224 0.03636 0.000001000.00000 189 D101 0.05704 0.03934 0.000001000.00000 190 D102 -0.02371 0.01081 0.000001000.00000 191 D103 -0.03911 -0.01026 0.000001000.00000 192 D104 -0.01928 0.01533 0.000001000.00000 193 D105 -0.03468 -0.00574 0.000001000.00000 194 D106 -0.19137 -0.12980 0.000001000.00000 195 D107 -0.17230 0.79492 0.000001000.00000 RFO step: Lambda0=7.793845994D-06 Lambda=-4.10175895D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.558 Iteration 1 RMS(Cart)= 0.00399606 RMS(Int)= 0.22113933 Iteration 2 RMS(Cart)= 0.03028748 RMS(Int)= 0.22451772 Iteration 3 RMS(Cart)= 0.00509820 RMS(Int)= 0.21173066 Iteration 4 RMS(Cart)= 0.00032286 RMS(Int)= 0.19785763 Iteration 5 RMS(Cart)= 0.00034126 RMS(Int)= 0.18417513 Iteration 6 RMS(Cart)= 0.00038008 RMS(Int)= 0.17061756 Iteration 7 RMS(Cart)= 0.00043560 RMS(Int)= 0.15706263 Iteration 8 RMS(Cart)= 0.00051263 RMS(Int)= 0.14320691 Iteration 9 RMS(Cart)= 0.00058994 RMS(Int)= 0.12916720 Iteration 10 RMS(Cart)= 0.00061322 RMS(Int)= 0.11650001 Iteration 11 RMS(Cart)= 0.00034500 RMS(Int)= 0.11143632 Iteration 12 RMS(Cart)= 0.00012949 RMS(Int)= 0.10986253 Iteration 13 RMS(Cart)= 0.00010626 RMS(Int)= 0.10858259 Iteration 14 RMS(Cart)= 0.00009756 RMS(Int)= 0.10740248 Iteration 15 RMS(Cart)= 0.00009302 RMS(Int)= 0.10626663 Iteration 16 RMS(Cart)= 0.00009022 RMS(Int)= 0.10515025 Iteration 17 RMS(Cart)= 0.00008831 RMS(Int)= 0.10403826 Iteration 18 RMS(Cart)= 0.00008691 RMS(Int)= 0.10291844 Iteration 19 RMS(Cart)= 0.00008586 RMS(Int)= 0.10177738 Iteration 20 RMS(Cart)= 0.00008506 RMS(Int)= 0.10059574 Iteration 21 RMS(Cart)= 0.00008452 RMS(Int)= 0.09933732 Iteration 22 RMS(Cart)= 0.00008432 RMS(Int)= 0.09791038 Iteration 23 RMS(Cart)= 0.00008476 RMS(Int)= 0.09589852 Iteration 24 RMS(Cart)= 0.00008739 RMS(Int)= 0.12475640 Iteration 25 RMS(Cart)= 0.00010077 RMS(Int)= 0.12258913 Iteration 26 RMS(Cart)= 0.00001159 RMS(Int)= 0.12145515 Iteration 27 RMS(Cart)= 0.00001594 RMS(Int)= 0.12029601 Iteration 28 RMS(Cart)= 0.00002055 RMS(Int)= 0.11897337 Iteration 29 RMS(Cart)= 0.00002582 RMS(Int)= 0.11697562 Iteration 30 RMS(Cart)= 0.00003414 RMS(Int)= 0.10656691 Iteration 31 RMS(Cart)= 0.00003359 RMS(Int)= 0.11808696 Iteration 32 RMS(Cart)= 0.00002852 RMS(Int)= 0.10435725 Iteration 33 RMS(Cart)= 0.00004411 RMS(Int)= 0.12064398 Iteration 34 RMS(Cart)= 0.00001669 RMS(Int)= 0.11896936 Iteration 35 RMS(Cart)= 0.00002399 RMS(Int)= 0.10123753 Iteration 36 RMS(Cart)= 0.00005865 RMS(Int)= 0.12387816 Iteration 37 RMS(Cart)= 0.00001799 RMS(Int)= 0.11221103 Iteration 38 RMS(Cart)= 0.00005900 RMS(Int)= 0.11090008 Iteration 39 RMS(Cart)= 0.00001226 RMS(Int)= 0.10805597 Iteration 40 RMS(Cart)= 0.00002573 RMS(Int)= 0.11685408 Iteration 41 RMS(Cart)= 0.00003466 RMS(Int)= 0.10708879 Iteration 42 RMS(Cart)= 0.00003115 RMS(Int)= 0.11727002 Iteration 43 RMS(Cart)= 0.00003231 RMS(Int)= 0.10696028 Iteration 44 RMS(Cart)= 0.00003186 RMS(Int)= 0.11731516 Iteration 45 RMS(Cart)= 0.00003205 RMS(Int)= 0.10694616 Iteration 46 RMS(Cart)= 0.00003195 RMS(Int)= 0.11731780 Iteration 47 RMS(Cart)= 0.00003204 RMS(Int)= 0.10694950 Iteration 48 RMS(Cart)= 0.00003194 RMS(Int)= 0.11730870 Iteration 49 RMS(Cart)= 0.00003208 RMS(Int)= 0.10696752 Iteration 50 RMS(Cart)= 0.00003186 RMS(Int)= 0.11727416 Iteration 51 RMS(Cart)= 0.00003212 RMS(Int)= 0.10702775 Iteration 52 RMS(Cart)= 0.00003157 RMS(Int)= 0.11716233 Iteration 53 RMS(Cart)= 0.00003276 RMS(Int)= 0.10722646 Iteration 54 RMS(Cart)= 0.00003066 RMS(Int)= 0.11672806 Iteration 55 RMS(Cart)= 0.00003480 RMS(Int)= 0.10789782 Iteration 56 RMS(Cart)= 0.00002759 RMS(Int)= 0.11395139 Iteration 57 RMS(Cart)= 0.00004815 RMS(Int)= 0.11109816 Iteration 58 RMS(Cart)= 0.00001292 RMS(Int)= 0.10976040 Iteration 59 RMS(Cart)= 0.00001997 RMS(Int)= 0.10687085 Iteration 60 RMS(Cart)= 0.00003185 RMS(Int)= 0.11793064 Iteration 61 RMS(Cart)= 0.00002936 RMS(Int)= 0.10420626 Iteration 62 RMS(Cart)= 0.00004482 RMS(Int)= 0.12080845 Iteration 63 RMS(Cart)= 0.00001593 RMS(Int)= 0.11922669 Iteration 64 RMS(Cart)= 0.00002282 RMS(Int)= 0.07928441 Iteration 65 RMS(Cart)= 0.00013083 RMS(Int)= 0.14589465 Iteration 66 RMS(Cart)= 0.00124001 RMS(Int)= 0.14440834 Iteration 67 RMS(Cart)= 0.00033302 RMS(Int)= 0.13140301 Iteration 68 RMS(Cart)= 0.00045597 RMS(Int)= 0.12126133 Iteration 69 RMS(Cart)= 0.00011274 RMS(Int)= 0.11977348 Iteration 70 RMS(Cart)= 0.00009508 RMS(Int)= 0.11853175 Iteration 71 RMS(Cart)= 0.00008858 RMS(Int)= 0.11737234 Iteration 72 RMS(Cart)= 0.00008532 RMS(Int)= 0.11624733 Iteration 73 RMS(Cart)= 0.00008344 RMS(Int)= 0.11513393 Iteration 74 RMS(Cart)= 0.00008227 RMS(Int)= 0.11401669 Iteration 75 RMS(Cart)= 0.00008154 RMS(Int)= 0.11288069 Iteration 76 RMS(Cart)= 0.00008113 RMS(Int)= 0.11170584 Iteration 77 RMS(Cart)= 0.00008102 RMS(Int)= 0.11045570 Iteration 78 RMS(Cart)= 0.00008128 RMS(Int)= 0.10903867 Iteration 79 RMS(Cart)= 0.00008223 RMS(Int)= 0.10703752 Iteration 80 RMS(Cart)= 0.00008553 RMS(Int)= 0.11391277 Iteration 81 RMS(Cart)= 0.00006475 RMS(Int)= 0.11033839 Iteration 82 RMS(Cart)= 0.00001802 RMS(Int)= 0.10902169 Iteration 83 RMS(Cart)= 0.00002340 RMS(Int)= 0.10700249 Iteration 84 RMS(Cart)= 0.00003194 RMS(Int)= 0.11671125 Iteration 85 RMS(Cart)= 0.00003479 RMS(Int)= 0.10797055 Iteration 86 RMS(Cart)= 0.00002731 RMS(Int)= 0.11288939 Iteration 87 RMS(Cart)= 0.00005324 RMS(Int)= 0.11219867 Iteration 88 RMS(Cart)= 0.00000797 RMS(Int)= 0.11106067 Iteration 89 RMS(Cart)= 0.00001302 RMS(Int)= 0.10969617 Iteration 90 RMS(Cart)= 0.00001844 RMS(Int)= 0.10692109 Iteration 91 RMS(Cart)= 0.00003155 RMS(Int)= 0.11788599 Iteration 92 RMS(Cart)= 0.00002956 RMS(Int)= 0.10440569 Iteration 93 RMS(Cart)= 0.00004389 RMS(Int)= 0.12059514 Iteration 94 RMS(Cart)= 0.00001689 RMS(Int)= 0.11889398 Iteration 95 RMS(Cart)= 0.00002431 RMS(Int)= 0.10226245 Iteration 96 RMS(Cart)= 0.00005398 RMS(Int)= 0.12283207 Iteration 97 RMS(Cart)= 0.00000683 RMS(Int)= 0.12170820 Iteration 98 RMS(Cart)= 0.00001178 RMS(Int)= 0.12042834 Iteration 99 RMS(Cart)= 0.00001734 RMS(Int)= 0.11833411 Iteration100 RMS(Cart)= 0.00002672 RMS(Int)= 0.10591586 New curvilinear step not converged. ITry= 1 IFail=1 DXMaxC= 2.93D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00359652 RMS(Int)= 0.22167901 Iteration 2 RMS(Cart)= 0.02710927 RMS(Int)= 0.22487295 Iteration 3 RMS(Cart)= 0.00500528 RMS(Int)= 0.21227906 Iteration 4 RMS(Cart)= 0.00028154 RMS(Int)= 0.19830559 Iteration 5 RMS(Cart)= 0.00030313 RMS(Int)= 0.18443293 Iteration 6 RMS(Cart)= 0.00033497 RMS(Int)= 0.17059386 Iteration 7 RMS(Cart)= 0.00038723 RMS(Int)= 0.15654500 Iteration 8 RMS(Cart)= 0.00045450 RMS(Int)= 0.14240066 Iteration 9 RMS(Cart)= 0.00051582 RMS(Int)= 0.12898720 Iteration 10 RMS(Cart)= 0.00039558 RMS(Int)= 0.12117193 Iteration 11 RMS(Cart)= 0.00011158 RMS(Int)= 0.11958815 Iteration 12 RMS(Cart)= 0.00009079 RMS(Int)= 0.11831254 Iteration 13 RMS(Cart)= 0.00008342 RMS(Int)= 0.11713570 Iteration 14 RMS(Cart)= 0.00007971 RMS(Int)= 0.11600096 Iteration 15 RMS(Cart)= 0.00007749 RMS(Int)= 0.11488300 Iteration 16 RMS(Cart)= 0.00007605 RMS(Int)= 0.11376586 Iteration 17 RMS(Cart)= 0.00007506 RMS(Int)= 0.11263551 Iteration 18 RMS(Cart)= 0.00007439 RMS(Int)= 0.11147477 Iteration 19 RMS(Cart)= 0.00007399 RMS(Int)= 0.11025540 Iteration 20 RMS(Cart)= 0.00007388 RMS(Int)= 0.10891496 Iteration 21 RMS(Cart)= 0.00007425 RMS(Int)= 0.10723937 Iteration 22 RMS(Cart)= 0.00007580 RMS(Int)= 0.10174494 Iteration 23 RMS(Cart)= 0.00009067 RMS(Int)= 0.12319660 Iteration 24 RMS(Cart)= 0.00057390 RMS(Int)= 0.12148336 Iteration 25 RMS(Cart)= 0.00018432 RMS(Int)= 0.10732295 Iteration 26 RMS(Cart)= 0.00007147 RMS(Int)= 0.10620108 Iteration 27 RMS(Cart)= 0.00007045 RMS(Int)= 0.10508518 Iteration 28 RMS(Cart)= 0.00006984 RMS(Int)= 0.10396121 Iteration 29 RMS(Cart)= 0.00006952 RMS(Int)= 0.10281405 Iteration 30 RMS(Cart)= 0.00006941 RMS(Int)= 0.10162147 Iteration 31 RMS(Cart)= 0.00006948 RMS(Int)= 0.10034009 Iteration 32 RMS(Cart)= 0.00006989 RMS(Int)= 0.09884953 Iteration 33 RMS(Cart)= 0.00007101 RMS(Int)= 0.09643950 Iteration 34 RMS(Cart)= 0.00007528 RMS(Int)= 0.12735666 Iteration 35 RMS(Cart)= 0.00025634 RMS(Int)= 0.12578460 Iteration 36 RMS(Cart)= 0.00008992 RMS(Int)= 0.11278015 Iteration 37 RMS(Cart)= 0.00006125 RMS(Int)= 0.11149344 Iteration 38 RMS(Cart)= 0.00006251 RMS(Int)= 0.10996723 Iteration 39 RMS(Cart)= 0.00006460 RMS(Int)= 0.10713256 Iteration 40 RMS(Cart)= 0.00007167 RMS(Int)= 0.11729177 Iteration 41 RMS(Cart)= 0.00022481 RMS(Int)= 0.11507148 Iteration 42 RMS(Cart)= 0.00007802 RMS(Int)= 0.10542400 Iteration 43 RMS(Cart)= 0.00004907 RMS(Int)= 0.10418297 Iteration 44 RMS(Cart)= 0.00005104 RMS(Int)= 0.10276975 Iteration 45 RMS(Cart)= 0.00005358 RMS(Int)= 0.10071726 Iteration 46 RMS(Cart)= 0.00005846 RMS(Int)= 0.12161454 Iteration 47 RMS(Cart)= 0.00000479 RMS(Int)= 0.12023213 Iteration 48 RMS(Cart)= 0.00001344 RMS(Int)= 0.10268001 Iteration 49 RMS(Cart)= 0.00004744 RMS(Int)= 0.12236821 Iteration 50 RMS(Cart)= 0.00000647 RMS(Int)= 0.12124044 Iteration 51 RMS(Cart)= 0.00001089 RMS(Int)= 0.11992425 Iteration 52 RMS(Cart)= 0.00001599 RMS(Int)= 0.11751533 Iteration 53 RMS(Cart)= 0.00002569 RMS(Int)= 0.10705380 Iteration 54 RMS(Cart)= 0.00002947 RMS(Int)= 0.11699823 Iteration 55 RMS(Cart)= 0.00002824 RMS(Int)= 0.10730171 Iteration 56 RMS(Cart)= 0.00002829 RMS(Int)= 0.11681945 Iteration 57 RMS(Cart)= 0.00002906 RMS(Int)= 0.10753244 Iteration 58 RMS(Cart)= 0.00002733 RMS(Int)= 0.11635896 Iteration 59 RMS(Cart)= 0.00003094 RMS(Int)= 0.10822867 Iteration 60 RMS(Cart)= 0.00002448 RMS(Int)= 0.11336856 Iteration 61 RMS(Cart)= 0.00004375 RMS(Int)= 0.11164472 Iteration 62 RMS(Cart)= 0.00001056 RMS(Int)= 0.11036808 Iteration 63 RMS(Cart)= 0.00001552 RMS(Int)= 0.10832949 Iteration 64 RMS(Cart)= 0.00002358 RMS(Int)= 0.11571920 Iteration 65 RMS(Cart)= 0.00003380 RMS(Int)= 0.10898587 Iteration 66 RMS(Cart)= 0.00002133 RMS(Int)= 0.09683072 Iteration 67 RMS(Cart)= 0.00007067 RMS(Int)= 0.12827599 Iteration 68 RMS(Cart)= 0.00027460 RMS(Int)= 0.12540439 Iteration 69 RMS(Cart)= 0.00011060 RMS(Int)= 0.11498151 Iteration 70 RMS(Cart)= 0.00005385 RMS(Int)= 0.11379137 Iteration 71 RMS(Cart)= 0.00005524 RMS(Int)= 0.11250076 Iteration 72 RMS(Cart)= 0.00005699 RMS(Int)= 0.11095151 Iteration 73 RMS(Cart)= 0.00005968 RMS(Int)= 0.10776324 Iteration 74 RMS(Cart)= 0.00006865 RMS(Int)= 0.11686626 Iteration 75 RMS(Cart)= 0.00019466 RMS(Int)= 0.11416085 Iteration 76 RMS(Cart)= 0.00005567 RMS(Int)= 0.10870099 Iteration 77 RMS(Cart)= 0.00003381 RMS(Int)= 0.10754650 Iteration 78 RMS(Cart)= 0.00003651 RMS(Int)= 0.10631626 Iteration 79 RMS(Cart)= 0.00003941 RMS(Int)= 0.10490473 Iteration 80 RMS(Cart)= 0.00004290 RMS(Int)= 0.10276153 Iteration 81 RMS(Cart)= 0.00004919 RMS(Int)= 0.12057600 Iteration 82 RMS(Cart)= 0.00001245 RMS(Int)= 0.11685826 Iteration 83 RMS(Cart)= 0.00002823 RMS(Int)= 0.10812186 Iteration 84 RMS(Cart)= 0.00002530 RMS(Int)= 0.09610389 Iteration 85 RMS(Cart)= 0.00010569 RMS(Int)= 0.12901755 Iteration 86 RMS(Cart)= 0.00084974 RMS(Int)= 0.12740005 Iteration 87 RMS(Cart)= 0.00027587 RMS(Int)= 0.11360807 Iteration 88 RMS(Cart)= 0.00014393 RMS(Int)= 0.11113212 Iteration 89 RMS(Cart)= 0.00008691 RMS(Int)= 0.10975562 Iteration 90 RMS(Cart)= 0.00007741 RMS(Int)= 0.10854527 Iteration 91 RMS(Cart)= 0.00007362 RMS(Int)= 0.10739666 Iteration 92 RMS(Cart)= 0.00007170 RMS(Int)= 0.10627388 Iteration 93 RMS(Cart)= 0.00007063 RMS(Int)= 0.10515799 Iteration 94 RMS(Cart)= 0.00007000 RMS(Int)= 0.10403483 Iteration 95 RMS(Cart)= 0.00006965 RMS(Int)= 0.10288947 Iteration 96 RMS(Cart)= 0.00006951 RMS(Int)= 0.10170032 Iteration 97 RMS(Cart)= 0.00006957 RMS(Int)= 0.10042593 Iteration 98 RMS(Cart)= 0.00006995 RMS(Int)= 0.09895412 Iteration 99 RMS(Cart)= 0.00007099 RMS(Int)= 0.09667048 Iteration100 RMS(Cart)= 0.00007483 RMS(Int)= 0.12674967 New curvilinear step not converged. ITry= 2 IFail=1 DXMaxC= 2.64D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 3.07D+00 SP=-1.94D-02. ITry= 3 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 3.08D+00 SP=-4.26D-02. ITry= 4 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 3.08D+00 SP=-6.54D-02. ITry= 5 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 3.09D+00 SP=-8.78D-02. ITry= 6 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 3.10D+00 SP=-1.10D-01. ITry= 7 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 3.11D+00 SP=-1.31D-01. ITry= 8 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 3.12D+00 SP=-1.53D-01. ITry= 9 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 3.12D+00 SP=-1.73D-01. ITry=10 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F RedQX1 iteration 1 Try 1 RMS(Cart)= 0.00799230 RMS(Int)= 0.23479590 XScale= 0.20918743 RedQX1 iteration 2 Try 1 RMS(Cart)= 0.00159846 RMS(Int)= 0.04480343 XScale= 24.99954938 RedQX1 iteration 2 Try 2 RMS(Cart)= 0.00159841 RMS(Int)= 0.04313152 XScale= 12.63510928 RedQX1 iteration 2 Try 3 RMS(Cart)= 0.00159820 RMS(Int)= 0.23620648 XScale= 0.20854262 RedQX1 iteration 3 Try 1 RMS(Cart)= 0.00147034 RMS(Int)= 0.23625171 XScale= 0.20852716 RedQX1 iteration 4 Try 1 RMS(Cart)= 0.00029407 RMS(Int)= 0.23567443 XScale= 0.20932730 RedQX1 iteration 5 Try 1 RMS(Cart)= 0.00005881 RMS(Int)= 0.04319943 XScale= 12.09672904 RedQX1 iteration 5 Try 2 RMS(Cart)= 0.00005881 RMS(Int)= 0.04370781 XScale= 9.41017247 RedQX1 iteration 5 Try 3 RMS(Cart)= 0.00005881 RMS(Int)= 0.22842182 XScale= 0.21651320 RedQX1 iteration 6 Try 1 RMS(Cart)= 0.00005862 RMS(Int)= 0.22832508 XScale= 0.21661213 RedQX1 iteration 7 Try 1 RMS(Cart)= 0.00001172 RMS(Int)= 0.04411468 XScale= 7.80145275 RedQX1 iteration 7 Try 2 RMS(Cart)= 0.00001172 RMS(Int)= 0.04517936 XScale= 5.38976112 RedQX1 iteration 7 Try 3 RMS(Cart)= 0.00001172 RMS(Int)= 0.05169152 XScale= 2.16573256 RedQX1 iteration 7 Try 4 RMS(Cart)= 0.00001172 RMS(Int)= 0.21382453 XScale= 0.23255317 RedQX1 iteration 8 Try 1 RMS(Cart)= 0.00001171 RMS(Int)= 0.21377406 XScale= 0.23261282 RedQX1 iteration 9 Try 1 RMS(Cart)= 0.00000234 RMS(Int)= 0.05808786 XScale= 1.48571351 RedQX1 iteration 9 Try 2 RMS(Cart)= 0.00000234 RMS(Int)= 0.07776025 XScale= 0.82464394 RedQX1 iteration 10 Try 1 RMS(Cart)= 0.00000234 RMS(Int)= 0.07775793 XScale= 0.82468406 RedQX1 iteration 11 Try 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.06029713 XScale= 1.35187214 RedQX1 iteration 11 Try 2 RMS(Cart)= 0.00000047 RMS(Int)= 0.06307690 XScale= 1.21876422 RedQX1 iteration 11 Try 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.06663340 XScale= 1.08696684 RedQX1 iteration 11 Try 4 RMS(Cart)= 0.00000047 RMS(Int)= 0.07126208 XScale= 0.95734752 RedQX1 iteration 12 Try 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.07126188 XScale= 0.95735246 RedQX1 iteration 13 Try 1 RMS(Cart)= 0.00000009 RMS(Int)= 0.06745857 XScale= 1.06093822 TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25659 0.00445 0.00000 0.00690 0.00064 2.25723 R2 2.25220 0.00242 0.00000 0.00523 0.00045 2.25265 R3 2.58862 -0.00127 0.00000 -0.01301 -0.00107 2.58755 R4 2.85843 -0.00084 0.00000 0.00371 0.00032 2.85875 R5 2.76695 0.00000 0.00000 0.02228 0.00187 2.76881 R6 2.70425 -0.00651 0.00000 -0.04216 -0.00346 2.70079 R7 2.87352 0.00106 0.00000 0.00108 0.00009 2.87361 R8 2.55354 0.00407 0.00000 0.01393 0.00117 2.55471 R9 2.02807 -0.00005 0.00000 0.00052 0.00005 2.02812 R10 2.04578 -0.00030 0.00000 0.00170 0.00014 2.04593 R11 2.93207 -0.00184 0.00000 -0.00991 -0.00082 2.93124 R12 2.91007 -0.00149 0.00000 -0.00162 -0.00013 2.90994 R13 4.00808 -0.00128 0.00000 0.00965 0.00082 4.00891 R14 2.66309 0.00011 0.00000 -0.02243 -0.00188 2.66121 R15 2.06699 -0.00274 0.00000 -0.00038 -0.00003 2.06696 R16 2.84122 -0.00049 0.00000 -0.00867 -0.00071 2.84052 R17 4.98952 0.00299 0.00000 0.08673 0.00729 4.99681 R18 3.16207 0.00008 0.00000 0.11882 0.00998 3.17205 R19 2.02517 0.00002 0.00000 0.00026 0.00003 2.02520 R20 3.82933 -0.00038 0.00000 0.06574 0.00552 3.83485 R21 5.00285 -0.00171 0.00000 0.00708 0.00061 5.00345 R22 2.04658 0.00085 0.00000 -0.00180 -0.00014 2.04644 R23 2.05774 -0.00048 0.00000 0.00343 0.00029 2.05803 R24 2.93129 -0.00264 0.00000 -0.00761 -0.00063 2.93066 R25 2.04179 0.00003 0.00000 0.00057 0.00008 2.04186 R26 2.05018 0.00002 0.00000 0.00037 0.00006 2.05024 R27 2.11094 -0.00074 0.00000 0.01188 0.00100 2.11194 R28 2.84817 -0.00205 0.00000 -0.02276 -0.00191 2.84626 R29 2.02649 0.00250 0.00000 -0.03953 -0.00331 2.02318 A1 2.18003 0.00094 0.00000 0.00757 0.00063 2.18067 A2 2.27383 -0.00009 0.00000 -0.01813 -0.00153 2.27231 A3 1.82929 -0.00086 0.00000 0.01060 0.00090 1.83018 A4 2.07180 0.00063 0.00000 -0.00846 -0.00072 2.07108 A5 2.40018 -0.00086 0.00000 0.00623 0.00054 2.40072 A6 1.80742 0.00016 0.00000 0.00225 0.00018 1.80760 A7 1.94663 -0.00037 0.00000 -0.00389 -0.00033 1.94630 A8 2.07357 0.00019 0.00000 0.00657 0.00055 2.07412 A9 2.09707 -0.00015 0.00000 -0.00247 -0.00021 2.09686 A10 2.10608 -0.00002 0.00000 -0.00707 -0.00059 2.10549 A11 1.95503 -0.00026 0.00000 0.00167 0.00014 1.95517 A12 1.84687 0.00072 0.00000 0.00611 0.00051 1.84738 A13 1.74768 -0.00034 0.00000 -0.00387 -0.00032 1.74736 A14 1.28604 -0.00030 0.00000 -0.00207 -0.00017 1.28586 A15 1.91997 -0.00034 0.00000 -0.00672 -0.00057 1.91941 A16 1.93628 -0.00007 0.00000 0.00412 0.00035 1.93663 A17 2.04962 0.00030 0.00000 -0.00052 -0.00004 2.04957 A18 2.43930 0.00048 0.00000 0.00712 0.00060 2.43990 A19 2.10928 -0.00041 0.00000 0.02086 0.00175 2.11103 A20 2.11924 -0.00119 0.00000 0.00625 0.00052 2.11975 A21 1.70815 -0.00025 0.00000 -0.03222 -0.00270 1.70545 A22 1.83048 -0.00024 0.00000 -0.03192 -0.00267 1.82780 A23 2.03606 0.00179 0.00000 -0.01033 -0.00088 2.03518 A24 1.82178 0.00050 0.00000 -0.03226 -0.00271 1.81907 A25 1.35384 -0.00112 0.00000 -0.01756 -0.00148 1.35236 A26 1.45048 -0.00101 0.00000 -0.03169 -0.00266 1.44781 A27 2.07895 -0.00137 0.00000 0.00418 0.00035 2.07930 A28 2.11303 0.00111 0.00000 -0.00858 -0.00072 2.11230 A29 2.08683 0.00026 0.00000 0.00165 0.00014 2.08697 A30 1.89896 -0.00104 0.00000 0.00541 0.00045 1.89941 A31 1.88634 -0.00141 0.00000 -0.01448 -0.00122 1.88512 A32 1.94277 0.00341 0.00000 0.01228 0.00104 1.94381 A33 1.87986 0.00099 0.00000 -0.00374 -0.00031 1.87955 A34 1.90953 -0.00131 0.00000 0.00412 0.00034 1.90988 A35 1.94474 -0.00073 0.00000 -0.00403 -0.00034 1.94440 A36 1.96247 -0.00115 0.00000 0.00765 0.00063 1.96310 A37 1.94532 -0.00068 0.00000 -0.01049 -0.00088 1.94444 A38 1.85238 0.00135 0.00000 0.00665 0.00056 1.85294 A39 1.91254 0.00133 0.00000 -0.00639 -0.00053 1.91201 A40 1.91032 -0.00079 0.00000 0.00387 0.00032 1.91064 A41 1.87786 -0.00004 0.00000 -0.00093 -0.00008 1.87778 A42 2.13890 -0.00082 0.00000 -0.03135 -0.00264 2.13626 A43 1.79778 0.00007 0.00000 0.03529 0.00296 1.80073 A44 1.74313 -0.00032 0.00000 0.00483 0.00041 1.74353 A45 1.82925 0.00036 0.00000 0.00174 0.00015 1.82940 A46 2.05079 0.00075 0.00000 -0.01180 -0.00099 2.04980 A47 3.54090 -0.00024 0.00000 0.04012 0.00337 3.54427 A48 1.93476 -0.00013 0.00000 0.02388 0.00201 1.93676 A49 0.77811 -0.00028 0.00000 -0.00338 -0.00028 0.77783 A50 0.93306 -0.00011 0.00000 0.00071 0.00006 0.93312 A51 2.60835 -0.00071 0.00000 0.07751 0.00646 2.61480 A52 1.83745 0.00126 0.00000 0.03882 0.00325 1.84070 A53 2.30192 -0.00011 0.00000 0.05525 0.00459 2.30652 A54 1.56643 -0.00012 0.00000 0.00991 0.00083 1.56726 A55 0.34900 -0.00067 0.00000 0.00084 0.00007 0.34907 A56 4.13938 0.00115 0.00000 0.09407 0.00784 4.14722 A57 2.31183 0.00081 0.00000 0.15341 0.01297 2.32480 A58 2.57165 0.00081 0.00000 0.01146 0.00096 2.57261 A59 3.14001 0.00044 0.00000 0.01875 0.00158 3.14159 D1 -2.84465 -0.00055 0.00000 0.00378 0.00032 -2.84432 D2 0.30510 0.00022 0.00000 -0.00106 -0.00009 0.30501 D3 0.26659 0.00098 0.00000 0.07717 0.00646 0.27304 D4 -1.78065 0.00093 0.00000 0.06377 0.00535 -1.77531 D5 2.56777 0.00106 0.00000 0.03989 0.00334 2.57111 D6 -2.88377 0.00016 0.00000 0.08255 0.00692 -2.87685 D7 1.35218 0.00011 0.00000 0.06916 0.00580 1.35798 D8 -0.58258 0.00024 0.00000 0.04527 0.00380 -0.57878 D9 -3.09675 -0.00093 0.00000 -0.04419 -0.00370 -3.10045 D10 0.12227 -0.00023 0.00000 -0.04476 -0.00377 0.11851 D11 0.69980 -0.00090 0.00000 -0.12827 -0.01096 0.68885 D12 2.74169 0.00056 0.00000 0.06424 0.00539 2.74708 D13 0.42986 -0.00025 0.00000 -0.08916 -0.00757 0.42228 D14 -2.54242 -0.00168 0.00000 -0.12868 -0.01097 -2.55339 D15 -0.50053 -0.00022 0.00000 0.06384 0.00538 -0.49516 D16 -2.81236 -0.00103 0.00000 -0.08957 -0.00759 -2.81995 D17 2.95263 0.00008 0.00000 -0.02178 -0.00183 2.95080 D18 0.86042 0.00018 0.00000 -0.01839 -0.00154 0.85888 D19 -1.27737 -0.00029 0.00000 -0.01846 -0.00155 -1.27891 D20 -1.54907 -0.00021 0.00000 -0.02489 -0.00209 -1.55116 D21 -0.31010 0.00021 0.00000 -0.04995 -0.00419 -0.31429 D22 -2.40230 0.00031 0.00000 -0.04656 -0.00391 -2.40621 D23 1.74309 -0.00016 0.00000 -0.04663 -0.00391 1.73918 D24 1.47139 -0.00008 0.00000 -0.05306 -0.00445 1.46694 D25 -0.12250 -0.00010 0.00000 -0.01822 -0.00153 -0.12403 D26 2.91829 -0.00015 0.00000 -0.04976 -0.00417 2.91412 D27 3.14087 -0.00021 0.00000 0.00977 0.00082 -3.14150 D28 -0.10152 -0.00027 0.00000 -0.02177 -0.00182 -0.10335 D29 -1.01493 0.00088 0.00000 0.03231 0.00271 -1.01222 D30 3.11277 0.00051 0.00000 0.04293 0.00360 3.11637 D31 1.07320 0.00012 0.00000 0.04563 0.00383 1.07702 D32 -3.12997 0.00094 0.00000 0.03036 0.00255 -3.12742 D33 0.99773 0.00057 0.00000 0.04099 0.00344 1.00117 D34 -1.04184 0.00019 0.00000 0.04369 0.00367 -1.03817 D35 0.91678 0.00109 0.00000 0.03132 0.00263 0.91941 D36 -1.23871 0.00072 0.00000 0.04194 0.00352 -1.23518 D37 3.00491 0.00034 0.00000 0.04464 0.00375 3.00866 D38 0.43838 0.00132 0.00000 0.03719 0.00313 0.44150 D39 -1.71711 0.00095 0.00000 0.04782 0.00402 -1.71309 D40 2.52651 0.00056 0.00000 0.05051 0.00424 2.53075 D41 -2.56221 0.00026 0.00000 -0.04096 -0.00343 -2.56563 D42 -0.53036 0.00015 0.00000 -0.01157 -0.00097 -0.53133 D43 1.55380 0.00080 0.00000 -0.00206 -0.00017 1.55363 D44 -0.49517 -0.00025 0.00000 -0.03941 -0.00330 -0.49847 D45 1.53668 -0.00035 0.00000 -0.01002 -0.00084 1.53584 D46 -2.66234 0.00029 0.00000 -0.00051 -0.00005 -2.66239 D47 1.73344 -0.00053 0.00000 -0.04558 -0.00382 1.72963 D48 -2.51789 -0.00063 0.00000 -0.01619 -0.00136 -2.51925 D49 -0.43373 0.00002 0.00000 -0.00669 -0.00056 -0.43429 D50 2.59609 0.00007 0.00000 -0.01276 -0.00107 2.59502 D51 0.93140 -0.00063 0.00000 -0.01858 -0.00156 0.92983 D52 2.84132 0.00001 0.00000 -0.04666 -0.00392 2.83740 D53 -0.20101 0.00001 0.00000 -0.01500 -0.00126 -0.20228 D54 -0.51322 0.00124 0.00000 0.04696 0.00395 -0.50927 D55 2.72763 0.00123 0.00000 0.07862 0.00660 2.73424 D56 0.88654 -0.00026 0.00000 0.00738 0.00062 0.88716 D57 -2.15579 -0.00027 0.00000 0.03904 0.00327 -2.15252 D58 1.07436 -0.00046 0.00000 -0.00912 -0.00076 1.07359 D59 -1.96797 -0.00046 0.00000 0.02254 0.00189 -1.96608 D60 2.39768 -0.00029 0.00000 -0.01332 -0.00112 2.39655 D61 -1.84890 -0.00044 0.00000 -0.02275 -0.00191 -1.85081 D62 0.29213 -0.00012 0.00000 -0.02969 -0.00250 0.28963 D63 -0.94835 0.00065 0.00000 0.08011 0.00672 -0.94163 D64 1.08826 0.00050 0.00000 0.07068 0.00593 1.09418 D65 -3.05390 0.00081 0.00000 0.06374 0.00534 -3.04856 D66 0.79724 0.00044 0.00000 0.03688 0.00309 0.80034 D67 2.83385 0.00029 0.00000 0.02745 0.00230 2.83615 D68 -1.30831 0.00061 0.00000 0.02051 0.00172 -1.30659 D69 0.59560 0.00062 0.00000 0.04296 0.00360 0.59920 D70 2.63220 0.00047 0.00000 0.03353 0.00281 2.63502 D71 -1.50995 0.00078 0.00000 0.02659 0.00223 -1.50773 D72 1.55476 0.00076 0.00000 0.17197 0.01461 1.56937 D73 -0.55237 -0.00108 0.00000 -0.01089 -0.00091 -0.55328 D74 2.17415 0.00045 0.00000 0.03421 0.00290 2.17705 D75 -0.62242 0.00113 0.00000 0.17356 0.01474 -0.60768 D76 -2.72954 -0.00070 0.00000 -0.00930 -0.00079 -2.73033 D77 -0.00302 0.00083 0.00000 0.03580 0.00302 0.00000 D78 -2.62421 -0.00046 0.00000 0.18346 0.01557 -2.60864 D79 1.55185 -0.00229 0.00000 0.00059 0.00005 1.55190 D80 -2.00481 -0.00076 0.00000 0.04569 0.00386 -2.00096 D81 -1.00465 0.00054 0.00000 0.04343 0.00367 -1.00099 D82 1.10278 -0.00094 0.00000 0.04182 0.00353 1.10632 D83 0.48811 -0.00032 0.00000 -0.00393 -0.00033 0.48778 D84 2.66177 -0.00104 0.00000 -0.01683 -0.00141 2.66035 D85 -1.56601 -0.00078 0.00000 -0.01944 -0.00163 -1.56764 D86 -1.61121 -0.00034 0.00000 -0.02119 -0.00178 -1.61299 D87 0.56245 -0.00106 0.00000 -0.03410 -0.00286 0.55958 D88 2.61786 -0.00080 0.00000 -0.03671 -0.00308 2.61478 D89 2.59518 -0.00027 0.00000 -0.01671 -0.00141 2.59377 D90 -1.51435 -0.00099 0.00000 -0.02961 -0.00249 -1.51684 D91 0.54106 -0.00073 0.00000 -0.03222 -0.00271 0.53835 D92 2.25522 -0.00073 0.00000 -0.01662 -0.00140 2.25382 D93 1.76018 -0.00089 0.00000 -0.01498 -0.00126 1.75891 D94 0.66844 0.00055 0.00000 -0.06466 -0.00545 0.66299 D95 -2.94325 0.00032 0.00000 0.05189 0.00435 -2.93889 D96 3.02351 -0.00029 0.00000 -0.11202 -0.00942 3.01409 D97 -0.58817 -0.00052 0.00000 0.00454 0.00038 -0.58780 D98 -2.83390 0.00030 0.00000 0.05534 0.00464 -2.82927 D99 -3.07258 0.00086 0.00000 0.05742 0.00481 -3.06777 D100 2.64748 0.00033 0.00000 -0.07064 -0.00594 2.64154 D101 2.37712 0.00014 0.00000 -0.06816 -0.00573 2.37138 D102 -0.97660 -0.00084 0.00000 -0.01231 -0.00103 -0.97763 D103 -1.44028 -0.00009 0.00000 -0.00326 -0.00027 -1.44056 D104 -1.09500 -0.00078 0.00000 -0.01400 -0.00117 -1.09618 D105 -1.55869 -0.00003 0.00000 -0.00495 -0.00042 -1.55910 D106 2.73397 -0.00029 0.00000 0.11873 0.01002 2.74399 D107 -2.01913 -0.00007 0.00000 0.12606 -0.61191 -2.63104 Item Value Threshold Converged? Maximum Force 0.006515 0.000450 NO RMS Force 0.001080 0.000300 NO Maximum Displacement 0.024613 0.001800 NO RMS Displacement 0.003354 0.001200 NO Predicted change in Energy=-1.299932D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.338992 1.235960 -0.967814 2 8 0 0.590218 5.586221 -0.228781 3 6 0 0.803636 4.451896 -0.526687 4 6 0 0.384573 2.154265 -0.722997 5 8 0 -0.160218 3.513172 -0.781039 6 6 0 4.391025 3.762220 -1.292411 7 6 0 3.455506 4.288519 -0.215289 8 6 0 4.265341 1.631888 -0.238600 9 6 0 4.696477 2.445335 -1.304245 10 1 0 4.707344 4.404209 -2.092174 11 1 0 5.175915 1.997088 -2.151436 12 1 0 4.238607 0.542886 -0.337251 13 1 0 3.434652 5.370658 -0.189016 14 6 0 4.075762 2.187359 1.145210 15 1 0 3.158414 1.787902 1.559510 16 1 0 4.899411 1.835765 1.764923 17 6 0 4.002100 3.736343 1.127242 18 1 0 3.411918 4.079994 1.964551 19 1 0 5.000013 4.147183 1.238933 20 6 0 2.115323 3.723862 -0.721539 21 1 0 2.222881 3.685919 -1.833294 22 6 0 1.720068 2.348257 -0.252436 23 1 0 2.589892 1.724738 -0.281729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.509365 0.000000 3 C 3.441284 1.192052 0.000000 4 C 1.194473 3.473451 2.343770 0.000000 5 O 2.291841 2.272812 1.369275 1.465194 0.000000 6 C 5.372188 4.347921 3.732471 4.354470 4.586647 7 C 4.927741 3.145487 2.675084 3.774048 3.740949 8 C 4.678504 5.398461 4.474242 3.945616 4.839323 9 C 5.189578 5.280449 4.448043 4.360629 5.000150 10 H 6.063621 4.671200 4.206181 5.061941 5.119197 11 H 5.691614 6.132462 5.270931 5.002209 5.714089 12 H 4.672513 6.225571 5.207232 4.195107 5.326275 13 H 5.651782 2.852868 2.807203 4.464673 4.089479 14 C 4.985989 5.058570 4.316268 4.137170 4.838568 15 H 4.350156 4.921467 4.122385 3.610852 4.412261 16 H 5.938728 6.050613 5.373172 5.164780 5.907238 17 C 5.430125 4.111178 3.671194 4.360373 4.584346 18 H 5.545865 3.878326 3.625977 4.482874 4.540892 19 H 6.469152 4.865317 4.562876 5.396589 5.577656 20 C 3.503423 2.457059 1.512787 2.336479 2.286049 21 H 3.648910 2.975096 2.075620 2.637821 2.610793 22 C 2.447182 3.429509 2.310921 1.429198 2.274186 23 H 3.047619 4.348856 3.269267 2.289682 3.318269 6 7 8 9 10 6 C 0.000000 7 C 1.520650 0.000000 8 C 2.380048 2.777421 0.000000 9 C 1.351897 2.474501 1.408252 0.000000 10 H 1.073233 2.259022 3.364055 2.111430 0.000000 11 H 2.114159 3.458197 2.149757 1.071690 2.453019 12 H 3.361499 3.828562 1.093788 2.182667 4.267234 13 H 2.172372 1.082659 3.830262 3.375418 2.485111 14 C 2.919173 2.578866 1.503137 2.540013 3.974164 15 H 3.681129 3.080789 2.117269 3.316466 4.751741 16 H 3.649243 3.467290 2.111330 3.135690 4.637994 17 C 2.450848 1.551146 2.522609 2.839188 3.362746 18 H 3.415762 2.190225 3.402268 3.873916 4.270862 19 H 2.631875 2.126086 3.008248 3.075089 3.353803 20 C 2.346526 1.539876 3.038447 2.938797 3.009997 21 H 2.235894 2.121422 3.306620 2.817378 2.599138 22 C 3.196067 2.603410 2.644199 3.158280 4.066373 23 H 2.901187 2.706783 1.678574 2.449999 3.865343 11 12 13 14 15 11 H 0.000000 12 H 2.506894 0.000000 13 H 4.273647 4.896499 0.000000 14 C 3.480577 2.220023 3.510637 0.000000 15 H 4.229088 2.512883 3.996222 1.082930 0.000000 16 H 3.929420 2.554864 4.296378 1.089064 1.753726 17 C 3.892632 3.521199 2.173826 1.550839 2.166814 18 H 4.938778 4.300330 2.510813 2.166581 2.341368 19 H 4.018514 4.006875 2.446689 2.168855 3.010059 20 C 3.793886 3.843776 2.176269 3.112702 3.168464 21 H 3.416691 4.022431 2.647713 3.814490 3.998601 22 C 3.958838 3.099934 3.475447 2.743829 2.380333 23 H 3.202732 2.029314 3.743655 2.111394 1.928048 16 17 18 19 20 16 H 0.000000 17 C 2.196361 0.000000 18 H 2.699824 1.080507 0.000000 19 H 2.372643 1.084940 1.747307 0.000000 20 C 4.183126 2.641604 3.003842 3.513415 0.000000 21 H 4.851190 3.454409 3.999091 4.166990 1.117590 22 C 3.800080 3.006321 3.282727 4.027202 1.506178 23 H 3.087878 2.833035 3.356893 3.740232 2.101225 21 22 23 21 H 0.000000 22 C 2.131026 0.000000 23 H 2.527505 1.070620 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.519397 2.196369 0.054153 2 8 0 -1.940544 -2.268096 -0.206328 3 6 0 -1.657396 -1.135138 0.032882 4 6 0 -1.865278 1.198997 -0.010218 5 8 0 -2.547455 -0.095250 0.069483 6 6 0 1.838272 -0.701793 1.267327 7 6 0 1.014722 -1.237272 0.106550 8 6 0 2.077803 1.327971 0.047773 9 6 0 2.270665 0.578366 1.224238 10 1 0 1.972691 -1.294970 2.151579 11 1 0 2.669369 1.056396 2.096615 12 1 0 2.147785 2.419466 0.058354 13 1 0 0.888409 -2.311220 0.159759 14 6 0 2.029025 0.669560 -1.302610 15 1 0 1.224027 1.110314 -1.877459 16 1 0 2.962763 0.889297 -1.818273 17 6 0 1.797271 -0.858805 -1.178142 18 1 0 1.298685 -1.222326 -2.065137 19 1 0 2.754258 -1.365270 -1.109127 20 6 0 -0.319170 -0.512297 0.364156 21 1 0 -0.365360 -0.384385 1.473441 22 6 0 -0.503516 0.845333 -0.261488 23 1 0 0.412160 1.388990 -0.151024 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2935302 0.6867718 0.5470630 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 797.4861930803 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 4.40D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\final project\Dielsalder_react_prod_ENDO_Qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001137 -0.000485 0.000121 Ang= -0.14 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.505745222 A.U. after 13 cycles NFock= 13 Conv=0.98D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.002107756 -0.003674558 -0.000657871 2 8 0.000026842 0.002713100 -0.001342262 3 6 -0.000051500 -0.003061085 0.003551149 4 6 0.007667338 0.002252404 0.004364128 5 8 0.001088538 0.000450765 0.000832059 6 6 -0.001817158 0.003248210 -0.000617228 7 6 -0.000059022 -0.003781360 0.000854620 8 6 0.004298600 -0.011041120 0.004231189 9 6 0.001045122 -0.003031488 -0.001366819 10 1 0.000320520 0.000118509 0.000303275 11 1 -0.000373215 -0.000434445 -0.000001654 12 1 0.006491532 0.012975231 -0.000881269 13 1 -0.000235487 -0.001253594 -0.001616058 14 6 0.001297853 0.006146425 -0.003820859 15 1 -0.000432958 -0.000313996 0.000934137 16 1 0.001093637 0.000764678 -0.001909409 17 6 -0.002273783 0.000861938 0.002034422 18 1 -0.002228329 -0.000421836 -0.001392742 19 1 -0.000156869 -0.000191678 0.002051668 20 6 0.001963848 -0.002285941 -0.000337876 21 1 0.000144042 0.003296192 0.003151471 22 6 0.001917086 0.025176077 -0.009080970 23 1 -0.017618882 -0.028512429 0.000716901 ------------------------------------------------------------------- Cartesian Forces: Max 0.028512429 RMS 0.006026756 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006198830 RMS 0.001157300 Search for a saddle point. Step number 52 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 49 51 52 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00937 0.00007 0.00148 0.00169 0.01045 Eigenvalues --- 0.01350 0.01374 0.01496 0.01829 0.01983 Eigenvalues --- 0.02275 0.02346 0.02623 0.03182 0.03291 Eigenvalues --- 0.03465 0.03582 0.03971 0.04080 0.04192 Eigenvalues --- 0.04271 0.04516 0.04823 0.05160 0.06004 Eigenvalues --- 0.06680 0.07718 0.08002 0.08093 0.08812 Eigenvalues --- 0.10013 0.12008 0.12310 0.12380 0.13073 Eigenvalues --- 0.13344 0.14458 0.15762 0.16380 0.17628 Eigenvalues --- 0.21040 0.21534 0.22704 0.23946 0.24266 Eigenvalues --- 0.24738 0.24940 0.27140 0.27835 0.29166 Eigenvalues --- 0.29642 0.30026 0.30661 0.30795 0.31672 Eigenvalues --- 0.33304 0.34582 0.35594 0.35646 0.43484 Eigenvalues --- 0.55626 0.85517 0.868931000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D107 D77 D80 D82 D81 1 0.72542 0.23926 0.21119 0.21071 0.20787 D74 D106 A59 R18 D16 1 0.20313 -0.17833 0.15856 -0.15179 -0.09514 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00090 -0.00530 -0.00418 -0.00937 2 R2 -0.00100 -0.00173 0.00157 0.00007 3 R3 -0.00259 0.00918 0.00278 0.00148 4 R4 0.00778 0.01172 -0.00189 0.00169 5 R5 0.00681 -0.01527 0.00006 0.01045 6 R6 0.00627 0.02029 0.00022 0.01350 7 R7 0.00610 0.01387 0.00256 0.01374 8 R8 -0.01344 0.00316 0.00102 0.01496 9 R9 -0.00079 -0.00058 0.00148 0.01829 10 R10 -0.03087 -0.01292 0.00051 0.01983 11 R11 0.00703 0.01092 -0.00138 0.02275 12 R12 -0.11080 -0.01056 0.00067 0.02346 13 R13 -0.21554 -0.00691 0.00189 0.02623 14 R14 -0.02295 0.01338 -0.00042 0.03182 15 R15 0.00995 0.02391 -0.00050 0.03291 16 R16 -0.03678 -0.00309 0.00185 0.03465 17 R17 -0.15421 -0.03244 0.00165 0.03582 18 R18 -0.16333 -0.15179 0.00116 0.03971 19 R19 -0.00085 0.00031 -0.00101 0.04080 20 R20 -0.21018 -0.04056 -0.00233 0.04192 21 R21 -0.09995 -0.06267 -0.00057 0.04271 22 R22 -0.00143 0.00156 -0.00057 0.04516 23 R23 -0.00119 -0.00240 0.00369 0.04823 24 R24 -0.02991 -0.00037 -0.00105 0.05160 25 R25 -0.00152 0.00093 0.00150 0.06004 26 R26 -0.00136 0.00024 -0.00164 0.06680 27 R27 0.03733 -0.04805 -0.00020 0.07718 28 R28 0.02322 -0.00471 -0.00062 0.08002 29 R29 0.01360 0.06113 -0.00041 0.08093 30 A1 -0.00034 -0.00510 -0.00185 0.08812 31 A2 -0.00596 0.00533 -0.00294 0.10013 32 A3 0.00647 -0.00047 0.00074 0.12008 33 A4 -0.00282 0.01391 0.00229 0.12310 34 A5 -0.00516 0.00221 -0.00262 0.12380 35 A6 0.00986 -0.01630 0.00396 0.13073 36 A7 -0.00340 0.00399 0.00267 0.13344 37 A8 -0.00195 -0.00810 -0.00271 0.14458 38 A9 0.00266 0.00072 0.00298 0.15762 39 A10 -0.00088 0.00912 -0.00180 0.16380 40 A11 -0.02248 -0.00957 -0.00040 0.17628 41 A12 -0.01101 -0.01392 0.00443 0.21040 42 A13 0.12373 0.00826 -0.00008 0.21534 43 A14 0.06828 0.03122 -0.00061 0.22704 44 A15 0.00155 0.01518 0.00296 0.23946 45 A16 0.06218 -0.01273 0.00038 0.24266 46 A17 -0.14794 0.01039 -0.00149 0.24738 47 A18 -0.09758 0.01104 0.00094 0.24940 48 A19 0.00089 -0.04275 -0.00316 0.27140 49 A20 0.05004 0.00847 -0.00026 0.27835 50 A21 0.12369 0.00701 -0.00318 0.29166 51 A22 0.14798 0.03276 0.00088 0.29642 52 A23 -0.04951 0.02564 -0.00118 0.30026 53 A24 -0.03351 0.02201 0.00011 0.30661 54 A25 -0.10556 0.02392 -0.00075 0.30795 55 A26 -0.12418 -0.02726 0.00174 0.31672 56 A27 -0.02513 -0.00567 -0.00354 0.33304 57 A28 0.01138 0.00301 -0.00145 0.34582 58 A29 0.01303 0.00355 -0.00041 0.35594 59 A30 0.02639 -0.00204 -0.00022 0.35646 60 A31 -0.00734 0.02535 0.00470 0.43484 61 A32 -0.03148 -0.02041 0.00142 0.55626 62 A33 -0.00537 -0.00254 -0.00076 0.85517 63 A34 -0.00236 -0.01337 0.00374 0.86893 64 A35 0.02132 0.01367 0.000001000.00000 65 A36 0.00168 0.00848 0.000001000.00000 66 A37 -0.01582 0.00316 0.000001000.00000 67 A38 0.01556 -0.00824 0.000001000.00000 68 A39 0.00037 0.00095 0.000001000.00000 69 A40 -0.00081 -0.00659 0.000001000.00000 70 A41 -0.00050 0.00147 0.000001000.00000 71 A42 0.09172 0.01307 0.000001000.00000 72 A43 -0.03683 -0.02397 0.000001000.00000 73 A44 0.00045 -0.02198 0.000001000.00000 74 A45 -0.09904 0.02457 0.000001000.00000 75 A46 0.05617 0.00563 0.000001000.00000 76 A47 -0.03639 -0.04596 0.000001000.00000 77 A48 -0.04628 -0.01662 0.000001000.00000 78 A49 0.04126 -0.00828 0.000001000.00000 79 A50 0.02988 0.00518 0.000001000.00000 80 A51 -0.08404 -0.02142 0.000001000.00000 81 A52 -0.00756 0.00336 0.000001000.00000 82 A53 -0.04790 0.06747 0.000001000.00000 83 A54 -0.02350 0.00539 0.000001000.00000 84 A55 -0.00126 -0.06296 0.000001000.00000 85 A56 -0.05546 0.07083 0.000001000.00000 86 A57 -0.09150 0.05204 0.000001000.00000 87 A58 -0.01099 0.08417 0.000001000.00000 88 A59 0.04547 0.15856 0.000001000.00000 89 D1 0.02108 -0.02737 0.000001000.00000 90 D2 0.00023 0.00282 0.000001000.00000 91 D3 -0.17275 0.01250 0.000001000.00000 92 D4 -0.06513 -0.00774 0.000001000.00000 93 D5 -0.01885 0.00888 0.000001000.00000 94 D6 -0.15034 -0.01998 0.000001000.00000 95 D7 -0.04272 -0.04021 0.000001000.00000 96 D8 0.00357 -0.02359 0.000001000.00000 97 D9 0.01676 0.02041 0.000001000.00000 98 D10 -0.00210 0.02230 0.000001000.00000 99 D11 0.15639 -0.03454 0.000001000.00000 100 D12 -0.01724 -0.04115 0.000001000.00000 101 D13 0.07426 -0.09320 0.000001000.00000 102 D14 0.18138 -0.03649 0.000001000.00000 103 D15 0.00774 -0.04310 0.000001000.00000 104 D16 0.09924 -0.09514 0.000001000.00000 105 D17 -0.02301 0.01059 0.000001000.00000 106 D18 -0.00539 0.00627 0.000001000.00000 107 D19 0.10760 -0.00353 0.000001000.00000 108 D20 0.08866 -0.01008 0.000001000.00000 109 D21 -0.02474 0.02724 0.000001000.00000 110 D22 -0.00712 0.02292 0.000001000.00000 111 D23 0.10587 0.01312 0.000001000.00000 112 D24 0.08693 0.00658 0.000001000.00000 113 D25 0.00478 0.01086 0.000001000.00000 114 D26 -0.00258 0.02107 0.000001000.00000 115 D27 0.00626 -0.00525 0.000001000.00000 116 D28 -0.00110 0.00496 0.000001000.00000 117 D29 -0.03285 -0.02841 0.000001000.00000 118 D30 -0.02265 -0.03835 0.000001000.00000 119 D31 -0.02290 -0.03693 0.000001000.00000 120 D32 -0.00020 -0.01701 0.000001000.00000 121 D33 0.01001 -0.02694 0.000001000.00000 122 D34 0.00976 -0.02552 0.000001000.00000 123 D35 0.03848 -0.02227 0.000001000.00000 124 D36 0.04868 -0.03220 0.000001000.00000 125 D37 0.04843 -0.03078 0.000001000.00000 126 D38 0.04634 0.00567 0.000001000.00000 127 D39 0.05655 -0.00426 0.000001000.00000 128 D40 0.05630 -0.00284 0.000001000.00000 129 D41 0.08201 -0.03205 0.000001000.00000 130 D42 0.00576 -0.03533 0.000001000.00000 131 D43 -0.07803 -0.01725 0.000001000.00000 132 D44 0.14762 -0.04386 0.000001000.00000 133 D45 0.07136 -0.04714 0.000001000.00000 134 D46 -0.01243 -0.02906 0.000001000.00000 135 D47 0.07814 -0.02504 0.000001000.00000 136 D48 0.00188 -0.02832 0.000001000.00000 137 D49 -0.08190 -0.01024 0.000001000.00000 138 D50 0.03156 -0.03011 0.000001000.00000 139 D51 -0.04831 -0.04262 0.000001000.00000 140 D52 -0.00711 0.01470 0.000001000.00000 141 D53 0.00019 0.00466 0.000001000.00000 142 D54 -0.00443 -0.03326 0.000001000.00000 143 D55 0.00288 -0.04330 0.000001000.00000 144 D56 -0.05285 -0.00077 0.000001000.00000 145 D57 -0.04554 -0.01081 0.000001000.00000 146 D58 -0.04930 -0.04361 0.000001000.00000 147 D59 -0.04200 -0.05365 0.000001000.00000 148 D60 -0.02748 -0.01142 0.000001000.00000 149 D61 -0.02373 -0.00172 0.000001000.00000 150 D62 -0.02210 0.01941 0.000001000.00000 151 D63 -0.01987 -0.06501 0.000001000.00000 152 D64 -0.01611 -0.05531 0.000001000.00000 153 D65 -0.01448 -0.03418 0.000001000.00000 154 D66 -0.10038 -0.03252 0.000001000.00000 155 D67 -0.09662 -0.02282 0.000001000.00000 156 D68 -0.09500 -0.00169 0.000001000.00000 157 D69 -0.12725 -0.03362 0.000001000.00000 158 D70 -0.12350 -0.02391 0.000001000.00000 159 D71 -0.12187 -0.00279 0.000001000.00000 160 D72 -0.13380 -0.02408 0.000001000.00000 161 D73 0.01924 -0.01993 0.000001000.00000 162 D74 0.10795 0.20313 0.000001000.00000 163 D75 -0.17313 0.01205 0.000001000.00000 164 D76 -0.02009 0.01620 0.000001000.00000 165 D77 0.06862 0.23926 0.000001000.00000 166 D78 -0.10726 -0.01602 0.000001000.00000 167 D79 0.04578 -0.01187 0.000001000.00000 168 D80 0.13449 0.21119 0.000001000.00000 169 D81 0.08227 0.20787 0.000001000.00000 170 D82 0.10702 0.21071 0.000001000.00000 171 D83 0.04669 0.01284 0.000001000.00000 172 D84 0.02765 0.02371 0.000001000.00000 173 D85 0.02679 0.02218 0.000001000.00000 174 D86 0.03537 0.03725 0.000001000.00000 175 D87 0.01633 0.04812 0.000001000.00000 176 D88 0.01547 0.04658 0.000001000.00000 177 D89 0.03032 0.04052 0.000001000.00000 178 D90 0.01128 0.05140 0.000001000.00000 179 D91 0.01043 0.04986 0.000001000.00000 180 D92 0.03529 0.01508 0.000001000.00000 181 D93 0.05610 0.01206 0.000001000.00000 182 D94 -0.01075 0.04078 0.000001000.00000 183 D95 -0.12807 0.02079 0.000001000.00000 184 D96 0.15696 0.04296 0.000001000.00000 185 D97 0.03964 0.02296 0.000001000.00000 186 D98 -0.17150 -0.00182 0.000001000.00000 187 D99 -0.18787 -0.07344 0.000001000.00000 188 D100 0.05785 0.04835 0.000001000.00000 189 D101 0.06327 0.05061 0.000001000.00000 190 D102 -0.02321 -0.02252 0.000001000.00000 191 D103 -0.04502 -0.06412 0.000001000.00000 192 D104 -0.01789 -0.01839 0.000001000.00000 193 D105 -0.03970 -0.05999 0.000001000.00000 194 D106 -0.18846 -0.17833 0.000001000.00000 195 D107 -0.18929 0.72542 0.000001000.00000 RFO step: Lambda0=1.592404386D-03 Lambda=-4.63468471D-03. Linear search not attempted -- option 19 set. New curvilinear step failed, DQL= 3.09D+00 SP=-1.20D-01. ITry= 1 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 3.09D+00 SP=-1.74D-01. ITry= 2 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.02740420 RMS(Int)= 0.01419382 New curvilinear step failed, DQL= 3.14D+00 SP=-9.83D-01. ITry= 3 IFail=1 DXMaxC= 1.69D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.02407196 RMS(Int)= 0.01069486 New curvilinear step failed, DQL= 3.14D+00 SP=-9.74D-01. ITry= 4 IFail=1 DXMaxC= 1.48D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.02121996 RMS(Int)= 0.00722744 Iteration 2 RMS(Cart)= 0.00005162 RMS(Int)= 0.21807581 Iteration 3 RMS(Cart)= 0.00156149 RMS(Int)= 0.21738024 Iteration 4 RMS(Cart)= 0.00013083 RMS(Int)= 0.20408461 Iteration 5 RMS(Cart)= 0.00015633 RMS(Int)= 0.19092936 Iteration 6 RMS(Cart)= 0.00018338 RMS(Int)= 0.17771714 Iteration 7 RMS(Cart)= 0.00021772 RMS(Int)= 0.16410968 Iteration 8 RMS(Cart)= 0.00025563 RMS(Int)= 0.14984433 Iteration 9 RMS(Cart)= 0.00026266 RMS(Int)= 0.13684243 Iteration 10 RMS(Cart)= 0.00017024 RMS(Int)= 0.13041187 Iteration 11 RMS(Cart)= 0.00006615 RMS(Int)= 0.12833771 Iteration 12 RMS(Cart)= 0.00004746 RMS(Int)= 0.12686760 Iteration 13 RMS(Cart)= 0.00004109 RMS(Int)= 0.12558233 Iteration 14 RMS(Cart)= 0.00003784 RMS(Int)= 0.12438007 Iteration 15 RMS(Cart)= 0.00003580 RMS(Int)= 0.12322109 Iteration 16 RMS(Cart)= 0.00003434 RMS(Int)= 0.12208506 Iteration 17 RMS(Cart)= 0.00003321 RMS(Int)= 0.12095904 Iteration 18 RMS(Cart)= 0.00003228 RMS(Int)= 0.11983277 Iteration 19 RMS(Cart)= 0.00003149 RMS(Int)= 0.11869594 Iteration 20 RMS(Cart)= 0.00003081 RMS(Int)= 0.11753550 Iteration 21 RMS(Cart)= 0.00003022 RMS(Int)= 0.11633072 Iteration 22 RMS(Cart)= 0.00002971 RMS(Int)= 0.11504045 Iteration 23 RMS(Cart)= 0.00002934 RMS(Int)= 0.11355211 Iteration 24 RMS(Cart)= 0.00002962 RMS(Int)= 0.11118801 Iteration 25 RMS(Cart)= 0.00003007 RMS(Int)= 0.11216634 Iteration 26 RMS(Cart)= 0.00007780 RMS(Int)= 0.11041242 Iteration 27 RMS(Cart)= 0.00002896 RMS(Int)= 0.09842781 Iteration 28 RMS(Cart)= 0.00002242 RMS(Int)= 0.09700172 Iteration 29 RMS(Cart)= 0.00002358 RMS(Int)= 0.09484290 Iteration 30 RMS(Cart)= 0.00002608 RMS(Int)= 0.12833189 Iteration 31 RMS(Cart)= 0.00000439 RMS(Int)= 0.12647541 Iteration 32 RMS(Cart)= 0.00000161 RMS(Int)= 0.12499787 Iteration 33 RMS(Cart)= 0.00000098 RMS(Int)= 0.12354141 ITry= 5 IFail=0 DXMaxC= 1.30D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25723 0.00424 0.00000 0.00768 0.00461 2.26184 R2 2.25265 0.00224 0.00000 0.00377 0.00226 2.25492 R3 2.58755 -0.00140 0.00000 -0.00974 -0.00707 2.58048 R4 2.85875 -0.00074 0.00000 0.01128 0.00706 2.86581 R5 2.76881 -0.00010 0.00000 0.01856 0.01011 2.77893 R6 2.70079 -0.00620 0.00000 -0.04761 -0.02790 2.67289 R7 2.87361 0.00102 0.00000 0.00874 0.00494 2.87855 R8 2.55471 0.00397 0.00000 0.01192 0.00631 2.56103 R9 2.02812 -0.00006 0.00000 0.00007 0.00004 2.02816 R10 2.04593 -0.00025 0.00000 -0.00194 -0.00102 2.04491 R11 2.93124 -0.00163 0.00000 -0.01378 -0.00854 2.92270 R12 2.90994 -0.00184 0.00000 -0.01504 -0.01072 2.89923 R13 4.00891 -0.00130 0.00000 -0.00507 -0.00318 4.00573 R14 2.66121 0.00018 0.00000 -0.00438 -0.00323 2.65798 R15 2.06696 -0.00306 0.00000 -0.00479 -0.00478 2.06218 R16 2.84052 -0.00020 0.00000 0.00022 0.00080 2.84132 R17 4.99681 0.00298 0.00000 0.00789 0.00506 5.00187 R18 3.17205 0.00069 0.00000 -0.00275 0.00116 3.17320 R19 2.02520 0.00002 0.00000 0.00005 0.00003 2.02523 R20 3.83485 -0.00049 0.00000 0.00084 -0.00001 3.83484 R21 5.00345 -0.00175 0.00000 -0.05559 -0.03351 4.96994 R22 2.04644 0.00084 0.00000 -0.00093 -0.00056 2.04588 R23 2.05803 -0.00051 0.00000 0.00068 0.00041 2.05844 R24 2.93066 -0.00216 0.00000 -0.00710 -0.00361 2.92705 R25 2.04186 0.00000 0.00000 0.00026 0.00016 2.04202 R26 2.05024 -0.00001 0.00000 -0.00009 -0.00005 2.05019 R27 2.11194 -0.00045 0.00000 -0.01894 -0.00959 2.10235 R28 2.84626 -0.00225 0.00000 -0.02673 -0.01542 2.83084 R29 2.02318 0.00276 0.00000 0.00446 0.00307 2.02625 A1 2.18067 0.00084 0.00000 0.00550 0.00301 2.18367 A2 2.27231 -0.00015 0.00000 -0.01375 -0.00853 2.26377 A3 1.83018 -0.00069 0.00000 0.00810 0.00537 1.83555 A4 2.07108 0.00055 0.00000 -0.00255 -0.00217 2.06891 A5 2.40072 -0.00084 0.00000 0.01222 0.00665 2.40737 A6 1.80760 0.00025 0.00000 -0.01043 -0.00494 1.80266 A7 1.94630 -0.00046 0.00000 -0.00319 -0.00258 1.94372 A8 2.07412 0.00038 0.00000 0.00807 0.00524 2.07936 A9 2.09686 -0.00023 0.00000 -0.00428 -0.00273 2.09413 A10 2.10549 -0.00012 0.00000 -0.00496 -0.00321 2.10227 A11 1.95517 -0.00025 0.00000 -0.00741 -0.00462 1.95055 A12 1.84738 0.00069 0.00000 0.01166 0.00713 1.85451 A13 1.74736 -0.00026 0.00000 0.00662 0.00409 1.75145 A14 1.28586 -0.00032 0.00000 0.02427 0.01422 1.30009 A15 1.91941 -0.00018 0.00000 0.01041 0.00651 1.92592 A16 1.93663 -0.00015 0.00000 -0.00766 -0.00475 1.93188 A17 2.04957 0.00018 0.00000 -0.01362 -0.00839 2.04118 A18 2.43990 0.00036 0.00000 0.00757 0.00403 2.44393 A19 2.11103 0.00162 0.00000 0.02964 0.02340 2.13443 A20 2.11975 -0.00126 0.00000 -0.00659 -0.00407 2.11568 A21 1.70545 -0.00019 0.00000 -0.01177 -0.00650 1.69895 A22 1.82780 -0.00024 0.00000 -0.00476 -0.00243 1.82537 A23 2.03518 -0.00027 0.00000 -0.02139 -0.01858 2.01661 A24 1.81907 0.00069 0.00000 0.00034 0.00058 1.81966 A25 1.35236 -0.00148 0.00000 -0.00316 -0.00310 1.34926 A26 1.44781 -0.00082 0.00000 -0.01254 -0.00712 1.44069 A27 2.07930 -0.00133 0.00000 -0.00630 -0.00377 2.07553 A28 2.11230 0.00109 0.00000 0.00228 0.00142 2.11372 A29 2.08697 0.00024 0.00000 0.00329 0.00192 2.08890 A30 1.89941 -0.00104 0.00000 -0.00538 -0.00341 1.89600 A31 1.88512 -0.00135 0.00000 -0.01545 -0.00909 1.87602 A32 1.94381 0.00336 0.00000 0.02360 0.01409 1.95790 A33 1.87955 0.00097 0.00000 0.00099 0.00055 1.88010 A34 1.90988 -0.00124 0.00000 0.00201 0.00153 1.91141 A35 1.94440 -0.00077 0.00000 -0.00667 -0.00425 1.94014 A36 1.96310 -0.00117 0.00000 0.00092 0.00007 1.96317 A37 1.94444 -0.00066 0.00000 -0.01243 -0.00718 1.93726 A38 1.85294 0.00134 0.00000 0.01219 0.00732 1.86027 A39 1.91201 0.00138 0.00000 0.00311 0.00215 1.91416 A40 1.91064 -0.00084 0.00000 -0.00625 -0.00378 1.90686 A41 1.87778 -0.00005 0.00000 0.00273 0.00158 1.87936 A42 2.13626 -0.00071 0.00000 -0.02033 -0.01263 2.12363 A43 1.80073 -0.00003 0.00000 0.01559 0.00929 1.81002 A44 1.74353 -0.00031 0.00000 -0.01305 -0.00777 1.73577 A45 1.82940 0.00041 0.00000 0.01442 0.00875 1.83815 A46 2.04980 0.00058 0.00000 -0.00443 -0.00294 2.04687 A47 3.54427 -0.00034 0.00000 0.00255 0.00152 3.54578 A48 1.93676 -0.00006 0.00000 0.01558 0.00974 1.94650 A49 0.77783 -0.00041 0.00000 -0.00760 -0.00515 0.77268 A50 0.93312 -0.00026 0.00000 0.01042 0.00575 0.93886 A51 2.61480 -0.00093 0.00000 0.03877 0.02103 2.63583 A52 1.84070 0.00125 0.00000 0.04180 0.02374 1.86444 A53 2.30652 -0.00133 0.00000 0.02859 0.01242 2.31894 A54 1.56726 0.00002 0.00000 0.01657 0.00945 1.57671 A55 0.34907 0.00010 0.00000 -0.00614 -0.00109 0.34797 A56 4.14722 -0.00008 0.00000 0.07039 0.03616 4.18338 A57 2.32480 0.00025 0.00000 0.13319 0.07848 2.40327 A58 2.57261 -0.00041 0.00000 0.00923 0.00151 2.57412 A59 3.14159 -0.00209 0.00000 0.01226 -0.00001 3.14158 D1 -2.84432 -0.00047 0.00000 -0.02454 -0.01496 -2.85928 D2 0.30501 0.00013 0.00000 -0.00558 -0.00342 0.30159 D3 0.27304 0.00105 0.00000 0.08379 0.05012 0.32317 D4 -1.77531 0.00094 0.00000 0.06371 0.03838 -1.73693 D5 2.57111 0.00100 0.00000 0.04812 0.02864 2.59976 D6 -2.87685 0.00040 0.00000 0.06357 0.03793 -2.83892 D7 1.35798 0.00030 0.00000 0.04348 0.02619 1.38417 D8 -0.57878 0.00035 0.00000 0.02790 0.01645 -0.56233 D9 -3.10045 -0.00077 0.00000 -0.02311 -0.01354 -3.11398 D10 0.11851 -0.00028 0.00000 -0.01609 -0.00945 0.10905 D11 0.68885 -0.00108 0.00000 -0.14338 -0.08729 0.60155 D12 2.74708 0.00043 0.00000 0.03026 0.01817 2.76525 D13 0.42228 0.00017 0.00000 -0.10293 -0.06031 0.36197 D14 -2.55339 -0.00159 0.00000 -0.15401 -0.09352 -2.64691 D15 -0.49516 -0.00008 0.00000 0.01963 0.01194 -0.48322 D16 -2.81995 -0.00034 0.00000 -0.11356 -0.06654 -2.88649 D17 2.95080 0.00017 0.00000 0.01233 0.00757 2.95838 D18 0.85888 0.00010 0.00000 -0.00351 -0.00224 0.85664 D19 -1.27891 -0.00025 0.00000 0.00407 0.00242 -1.27650 D20 -1.55116 -0.00016 0.00000 -0.01240 -0.00730 -1.55846 D21 -0.31429 0.00033 0.00000 0.00134 0.00107 -0.31322 D22 -2.40621 0.00026 0.00000 -0.01450 -0.00874 -2.41495 D23 1.73918 -0.00009 0.00000 -0.00692 -0.00409 1.73509 D24 1.46694 0.00000 0.00000 -0.02339 -0.01381 1.45313 D25 -0.12403 0.00002 0.00000 -0.01478 -0.00863 -0.13266 D26 2.91412 -0.00001 0.00000 -0.02273 -0.01319 2.90093 D27 -3.14150 -0.00014 0.00000 -0.00379 -0.00213 3.13956 D28 -0.10335 -0.00016 0.00000 -0.01173 -0.00669 -0.11004 D29 -1.01222 0.00099 0.00000 0.04307 0.02619 -0.98603 D30 3.11637 0.00055 0.00000 0.04768 0.02871 -3.13810 D31 1.07702 0.00016 0.00000 0.04377 0.02632 1.10335 D32 -3.12742 0.00098 0.00000 0.03924 0.02380 -3.10362 D33 1.00117 0.00053 0.00000 0.04385 0.02632 1.02749 D34 -1.03817 0.00015 0.00000 0.03994 0.02393 -1.01424 D35 0.91941 0.00122 0.00000 0.05214 0.03171 0.95112 D36 -1.23518 0.00077 0.00000 0.05675 0.03423 -1.20095 D37 3.00866 0.00038 0.00000 0.05284 0.03184 3.04050 D38 0.44150 0.00136 0.00000 0.09545 0.05740 0.49890 D39 -1.71309 0.00091 0.00000 0.10006 0.05992 -1.65318 D40 2.53075 0.00052 0.00000 0.09615 0.05753 2.58828 D41 -2.56563 0.00036 0.00000 -0.06608 -0.03875 -2.60438 D42 -0.53133 0.00024 0.00000 -0.04561 -0.02687 -0.55820 D43 1.55363 0.00095 0.00000 -0.01902 -0.01043 1.54320 D44 -0.49847 -0.00012 0.00000 -0.07419 -0.04383 -0.54229 D45 1.53584 -0.00025 0.00000 -0.05373 -0.03195 1.50389 D46 -2.66239 0.00047 0.00000 -0.02714 -0.01551 -2.67790 D47 1.72963 -0.00037 0.00000 -0.07861 -0.04637 1.68326 D48 -2.51925 -0.00050 0.00000 -0.05814 -0.03449 -2.55375 D49 -0.43429 0.00022 0.00000 -0.03155 -0.01806 -0.45235 D50 2.59502 0.00016 0.00000 -0.04217 -0.02474 2.57028 D51 0.92983 -0.00048 0.00000 -0.08716 -0.05179 0.87804 D52 2.83740 0.00061 0.00000 0.00688 0.00611 2.84351 D53 -0.20228 0.00058 0.00000 0.01476 0.01062 -0.19165 D54 -0.50927 0.00116 0.00000 0.01422 0.00852 -0.50076 D55 2.73424 0.00113 0.00000 0.02210 0.01303 2.74727 D56 0.88716 -0.00073 0.00000 0.00329 0.00092 0.88808 D57 -2.15252 -0.00076 0.00000 0.01117 0.00544 -2.14708 D58 1.07359 -0.00032 0.00000 -0.00558 -0.00260 1.07100 D59 -1.96608 -0.00035 0.00000 0.00230 0.00192 -1.96417 D60 2.39655 -0.00025 0.00000 0.03503 0.02128 2.41783 D61 -1.85081 -0.00041 0.00000 0.02491 0.01524 -1.83557 D62 0.28963 -0.00014 0.00000 0.02122 0.01270 0.30233 D63 -0.94163 0.00049 0.00000 0.04773 0.02815 -0.91348 D64 1.09418 0.00034 0.00000 0.03761 0.02212 1.11630 D65 -3.04856 0.00060 0.00000 0.03392 0.01958 -3.02898 D66 0.80034 0.00061 0.00000 0.04959 0.03002 0.83036 D67 2.83615 0.00046 0.00000 0.03948 0.02398 2.86014 D68 -1.30659 0.00072 0.00000 0.03578 0.02144 -1.28515 D69 0.59920 0.00054 0.00000 0.04822 0.02839 0.62759 D70 2.63502 0.00039 0.00000 0.03811 0.02236 2.65737 D71 -1.50773 0.00065 0.00000 0.03441 0.01982 -1.48791 D72 1.56937 0.00133 0.00000 0.15537 0.09544 1.66481 D73 -0.55328 -0.00053 0.00000 -0.01302 -0.00641 -0.55969 D74 2.17705 -0.00122 0.00000 0.04609 0.02300 2.20005 D75 -0.60768 -0.00060 0.00000 0.12779 0.07243 -0.53525 D76 -2.73033 -0.00246 0.00000 -0.04060 -0.02942 -2.75975 D77 0.00000 -0.00315 0.00000 0.01850 -0.00001 -0.00001 D78 -2.60864 0.00003 0.00000 0.15063 0.09238 -2.51626 D79 1.55190 -0.00183 0.00000 -0.01776 -0.00947 1.54243 D80 -2.00096 -0.00252 0.00000 0.04134 0.01994 -1.98101 D81 -1.00099 -0.00126 0.00000 0.04934 0.02449 -0.97649 D82 1.10632 -0.00276 0.00000 0.03955 0.01864 1.12496 D83 0.48778 -0.00035 0.00000 -0.04294 -0.02602 0.46175 D84 2.66035 -0.00101 0.00000 -0.05608 -0.03367 2.62668 D85 -1.56764 -0.00075 0.00000 -0.05461 -0.03272 -1.60035 D86 -1.61299 -0.00037 0.00000 -0.05260 -0.03187 -1.64486 D87 0.55958 -0.00103 0.00000 -0.06575 -0.03952 0.52006 D88 2.61478 -0.00078 0.00000 -0.06428 -0.03857 2.57621 D89 2.59377 -0.00030 0.00000 -0.05099 -0.03090 2.56287 D90 -1.51684 -0.00096 0.00000 -0.06414 -0.03855 -1.55539 D91 0.53835 -0.00070 0.00000 -0.06267 -0.03760 0.50076 D92 2.25382 -0.00062 0.00000 -0.00777 -0.00506 2.24876 D93 1.75891 -0.00087 0.00000 -0.00965 -0.00623 1.75268 D94 0.66299 0.00029 0.00000 -0.02480 -0.01547 0.64752 D95 -2.93889 -0.00011 0.00000 0.05391 0.03135 -2.90755 D96 3.01409 -0.00051 0.00000 -0.06758 -0.04149 2.97260 D97 -0.58780 -0.00091 0.00000 0.01113 0.00533 -0.58246 D98 -2.82927 0.00013 0.00000 0.06030 0.03536 -2.79391 D99 -3.06777 0.00254 0.00000 0.07661 0.05096 -3.01681 D100 2.64154 0.00019 0.00000 -0.02524 -0.01657 2.62497 D101 2.37138 -0.00004 0.00000 -0.02263 -0.01500 2.35638 D102 -0.97763 -0.00056 0.00000 0.00362 0.00289 -0.97474 D103 -1.44056 0.00115 0.00000 0.01352 0.01236 -1.42820 D104 -1.09618 -0.00048 0.00000 0.00806 0.00562 -1.09056 D105 -1.55910 0.00124 0.00000 0.01796 0.01509 -1.54401 D106 2.74399 0.00137 0.00000 0.08312 0.05373 2.79772 D107 -2.63104 0.00000 0.00000 0.48962 2.01875 -0.61229 Item Value Threshold Converged? Maximum Force 0.006199 0.000450 NO RMS Force 0.001157 0.000300 NO Maximum Displacement 0.130366 0.001800 NO RMS Displacement 0.021005 0.001200 NO Predicted change in Energy=-1.730730D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.343725 1.235708 -0.912063 2 8 0 0.612463 5.591491 -0.213911 3 6 0 0.811917 4.452786 -0.509571 4 6 0 0.392472 2.155381 -0.700370 5 8 0 -0.157966 3.518561 -0.735909 6 6 0 4.406177 3.757362 -1.293069 7 6 0 3.455628 4.286025 -0.226624 8 6 0 4.274461 1.625171 -0.246638 9 6 0 4.712442 2.437271 -1.308250 10 1 0 4.729506 4.399951 -2.089571 11 1 0 5.192190 1.989886 -2.155744 12 1 0 4.242714 0.536831 -0.319830 13 1 0 3.435556 5.367795 -0.207819 14 6 0 4.069589 2.188469 1.132281 15 1 0 3.160770 1.769670 1.545504 16 1 0 4.900859 1.851550 1.750349 17 6 0 3.969776 3.734153 1.123617 18 1 0 3.342931 4.062807 1.940150 19 1 0 4.957185 4.157297 1.275300 20 6 0 2.123332 3.728109 -0.743827 21 1 0 2.221591 3.712459 -1.851884 22 6 0 1.730796 2.355881 -0.288898 23 1 0 2.599202 1.727023 -0.299594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.513819 0.000000 3 C 3.441962 1.193250 0.000000 4 C 1.196912 3.477340 2.343163 0.000000 5 O 2.297162 2.272242 1.365532 1.470546 0.000000 6 C 5.391240 4.349814 3.743820 4.362048 4.604221 7 C 4.920299 3.128577 2.664034 3.761250 3.729133 8 C 4.682106 5.398426 4.478142 3.944215 4.844659 9 C 5.212057 5.287392 4.462543 4.371627 5.021716 10 H 6.093983 4.678453 4.224536 5.077189 5.147488 11 H 5.723799 6.141349 5.287963 5.018246 5.742555 12 H 4.677028 6.224109 5.209710 4.193910 5.331962 13 H 5.643853 2.831948 2.794956 4.452255 4.075775 14 C 4.956253 5.034334 4.293628 4.108637 4.809522 15 H 4.313495 4.918915 4.115770 3.585554 4.390612 16 H 5.913828 6.019620 5.347254 5.140418 5.878104 17 C 5.384469 4.063279 3.627094 4.314690 4.532390 18 H 5.451517 3.798988 3.543903 4.394977 4.440019 19 H 6.435828 4.811576 4.522867 5.361674 5.533327 20 C 3.510945 2.456772 1.516523 2.339068 2.290915 21 H 3.687601 2.966987 2.082563 2.663861 2.635391 22 C 2.438598 3.424247 2.300010 1.414433 2.262535 23 H 3.045871 4.346101 3.266231 2.283368 3.316919 6 7 8 9 10 6 C 0.000000 7 C 1.523264 0.000000 8 C 2.378783 2.784068 0.000000 9 C 1.355238 2.483422 1.406541 0.000000 10 H 1.073256 2.259716 3.361975 2.112550 0.000000 11 H 2.118016 3.465458 2.149402 1.071707 2.454968 12 H 3.368343 3.832055 1.091260 2.193009 4.276990 13 H 2.171029 1.082120 3.835689 3.380734 2.480327 14 C 2.908100 2.573580 1.503560 2.536012 3.963140 15 H 3.682317 3.091831 2.114937 3.316216 4.753218 16 H 3.624807 3.453083 2.105131 3.119872 4.611800 17 C 2.455882 1.546628 2.533424 2.854371 3.368242 18 H 3.417235 2.181155 3.404682 3.882014 4.274916 19 H 2.657081 2.127679 3.032173 3.113378 3.381284 20 C 2.348170 1.534204 3.049082 2.947597 3.009077 21 H 2.255373 2.119740 3.338842 2.850611 2.611280 22 C 3.182793 2.589281 2.646876 3.152129 4.051285 23 H 2.893861 2.699496 1.679188 2.446962 3.858337 11 12 13 14 15 11 H 0.000000 12 H 2.526549 0.000000 13 H 4.276733 4.899211 0.000000 14 C 3.480054 2.206016 3.507989 0.000000 15 H 4.227812 2.483942 4.012001 1.082634 0.000000 16 H 3.919384 2.539150 4.283167 1.089280 1.754017 17 C 3.910366 3.518650 2.174143 1.548928 2.166026 18 H 4.949050 4.283646 2.515024 2.166524 2.333967 19 H 4.065090 4.020284 2.445466 2.164386 3.000146 20 C 3.799055 3.854323 2.167443 3.110979 3.186345 21 H 3.447325 4.064080 2.629981 3.826603 4.024765 22 C 3.949723 3.101553 3.461850 2.741848 2.398646 23 H 3.199684 2.029310 3.736728 2.103625 1.929135 16 17 18 19 20 16 H 0.000000 17 C 2.191781 0.000000 18 H 2.711609 1.080590 0.000000 19 H 2.354849 1.084913 1.748362 0.000000 20 C 4.178163 2.626164 2.967014 3.505966 0.000000 21 H 4.859789 3.451120 3.969845 4.178593 1.112516 22 C 3.802917 2.984604 3.237472 4.012655 1.498017 23 H 3.084704 2.816482 3.320462 3.734516 2.104315 21 22 23 21 H 0.000000 22 C 2.126996 0.000000 23 H 2.548363 1.072243 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.509851 2.204492 0.051107 2 8 0 -1.934347 -2.265278 -0.202883 3 6 0 -1.655881 -1.129815 0.035920 4 6 0 -1.853158 1.204836 0.005956 5 8 0 -2.543406 -0.092394 0.063023 6 6 0 1.862646 -0.714360 1.245696 7 6 0 1.005160 -1.238119 0.100826 8 6 0 2.089029 1.325658 0.043330 9 6 0 2.301097 0.567465 1.208888 10 1 0 2.013063 -1.315738 2.121822 11 1 0 2.713508 1.036806 2.079631 12 1 0 2.162435 2.414412 0.034644 13 1 0 0.874422 -2.310904 0.155820 14 6 0 2.003108 0.670865 -1.307432 15 1 0 1.203060 1.137694 -1.867870 16 1 0 2.936842 0.874744 -1.830027 17 6 0 1.741627 -0.852278 -1.203322 18 1 0 1.192634 -1.187335 -2.071663 19 1 0 2.690498 -1.378121 -1.190317 20 6 0 -0.316205 -0.515378 0.393099 21 1 0 -0.358406 -0.416429 1.500403 22 6 0 -0.501835 0.844926 -0.206209 23 1 0 0.419239 1.387506 -0.122940 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2933154 0.6898321 0.5486732 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 798.2651600510 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 4.36D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\final project\Dielsalder_react_prod_ENDO_Qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.002079 -0.003949 0.001446 Ang= -0.54 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.507344488 A.U. after 15 cycles NFock= 15 Conv=0.61D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000792934 -0.001656278 -0.000522902 2 8 0.000102097 0.001458641 -0.000594841 3 6 0.000697744 -0.000547027 0.001150101 4 6 0.001655715 -0.000232151 0.003722603 5 8 0.000526428 0.000449125 0.000212465 6 6 -0.001965976 0.000818400 -0.000020663 7 6 0.002530365 -0.003176399 -0.001169666 8 6 0.003431303 -0.007316532 0.007503331 9 6 0.000276957 -0.001331659 -0.001618551 10 1 0.000232692 0.000092707 0.000228205 11 1 -0.000029514 -0.000068082 0.000114556 12 1 0.007034758 0.011458431 -0.003718585 13 1 0.000155214 -0.000778811 -0.000987296 14 6 0.000947535 0.004055220 -0.001752836 15 1 0.000284839 -0.000285135 0.001326472 16 1 0.000978584 0.000572381 -0.001465160 17 6 -0.001071639 0.001517408 0.001869447 18 1 -0.001701028 -0.000840955 -0.001116478 19 1 -0.000458754 0.000364448 0.001705799 20 6 -0.001598575 -0.001078003 0.000927636 21 1 0.000115758 0.003533982 0.000837235 22 6 0.009576374 0.019424191 -0.006743212 23 1 -0.020927942 -0.026433900 0.000112339 ------------------------------------------------------------------- Cartesian Forces: Max 0.026433900 RMS 0.005490519 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010370083 RMS 0.001684347 Search for a saddle point. Step number 53 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 52 53 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01012 0.00019 0.00153 0.00214 0.01051 Eigenvalues --- 0.01137 0.01370 0.01467 0.01743 0.01972 Eigenvalues --- 0.02343 0.02366 0.02442 0.02878 0.03230 Eigenvalues --- 0.03312 0.03547 0.03686 0.03980 0.04102 Eigenvalues --- 0.04241 0.04465 0.04865 0.05272 0.06038 Eigenvalues --- 0.06707 0.07725 0.07990 0.08072 0.08843 Eigenvalues --- 0.10139 0.12019 0.12309 0.12396 0.13071 Eigenvalues --- 0.13331 0.14479 0.15984 0.16415 0.17512 Eigenvalues --- 0.21085 0.21610 0.22786 0.23958 0.24300 Eigenvalues --- 0.24766 0.24966 0.27145 0.27859 0.29180 Eigenvalues --- 0.29643 0.30025 0.30665 0.30797 0.31673 Eigenvalues --- 0.33282 0.34588 0.35594 0.35646 0.43589 Eigenvalues --- 0.55606 0.85520 0.868931000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D107 A59 A58 R18 A55 1 0.73624 0.30108 -0.24687 0.17353 0.16253 D77 A56 R15 A57 D103 1 0.15322 -0.13289 -0.12401 0.10428 0.10237 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00160 0.00091 0.01436 -0.01012 2 R2 -0.00190 0.00072 0.00117 0.00019 3 R3 -0.00505 -0.02590 0.00331 0.00153 4 R4 0.01261 0.00512 0.00075 0.00214 5 R5 0.00989 -0.01126 0.00071 0.01051 6 R6 0.00485 0.02503 -0.01272 0.01137 7 R7 0.00694 -0.00603 0.00189 0.01370 8 R8 -0.01321 -0.01276 0.00213 0.01467 9 R9 -0.00157 -0.00006 -0.00449 0.01743 10 R10 -0.02807 -0.00424 0.00087 0.01972 11 R11 0.00703 -0.00744 0.00449 0.02343 12 R12 -0.14032 -0.05865 -0.00281 0.02366 13 R13 -0.19464 -0.00410 0.00166 0.02442 14 R14 -0.02904 -0.00849 -0.00438 0.02878 15 R15 -0.01549 -0.12401 0.00024 0.03230 16 R16 -0.03330 0.01149 -0.00167 0.03312 17 R17 -0.12431 -0.03039 -0.00072 0.03547 18 R18 -0.12035 0.17353 0.00019 0.03686 19 R19 -0.00170 -0.00006 0.00054 0.03980 20 R20 -0.19570 0.03346 -0.00095 0.04102 21 R21 -0.05482 -0.02617 0.00184 0.04241 22 R22 -0.00288 -0.00047 0.00050 0.04465 23 R23 -0.00237 0.00052 0.00274 0.04865 24 R24 -0.02005 0.01134 -0.00199 0.05272 25 R25 -0.00304 0.00035 0.00121 0.06038 26 R26 -0.00272 -0.00014 -0.00141 0.06707 27 R27 0.06410 0.01395 -0.00081 0.07725 28 R28 0.00698 0.02251 -0.00136 0.07990 29 R29 0.02235 -0.03105 -0.00074 0.08072 30 A1 0.00234 -0.00015 0.00019 0.08843 31 A2 -0.00960 -0.00719 -0.00167 0.10139 32 A3 0.00783 0.00722 0.00132 0.12019 33 A4 -0.00129 -0.01360 0.00124 0.12309 34 A5 -0.00442 -0.01788 -0.00193 0.12396 35 A6 0.00839 0.03185 0.00194 0.13071 36 A7 -0.00806 -0.00879 -0.00259 0.13331 37 A8 0.00295 0.00217 -0.00144 0.14479 38 A9 0.00202 -0.00194 0.00372 0.15984 39 A10 -0.00556 0.00098 0.00090 0.16415 40 A11 -0.02136 0.00140 0.00122 0.17512 41 A12 -0.01161 0.00961 0.00271 0.21085 42 A13 0.12490 -0.00340 0.00023 0.21610 43 A14 0.05966 -0.00229 0.00004 0.22786 44 A15 0.00631 -0.00917 0.00081 0.23958 45 A16 0.06186 -0.00924 -0.00096 0.24300 46 A17 -0.15357 0.01249 -0.00084 0.24766 47 A18 -0.11473 0.01928 -0.00083 0.24966 48 A19 0.03692 -0.08444 -0.00054 0.27145 49 A20 0.04978 -0.00666 0.00054 0.27859 50 A21 0.12240 0.00593 -0.00262 0.29180 51 A22 0.14837 0.06823 0.00066 0.29643 52 A23 -0.08394 0.08279 -0.00056 0.30025 53 A24 -0.02801 0.05903 0.00012 0.30665 54 A25 -0.12858 -0.00580 -0.00059 0.30797 55 A26 -0.13856 0.01574 0.00068 0.31673 56 A27 -0.02210 -0.00005 -0.00115 0.33282 57 A28 0.00905 0.00038 -0.00026 0.34588 58 A29 0.01190 0.00111 -0.00023 0.35594 59 A30 0.02616 -0.01080 -0.00016 0.35646 60 A31 -0.00861 0.00800 0.00131 0.43589 61 A32 -0.02929 0.00526 0.00118 0.55606 62 A33 -0.00516 0.00097 -0.00028 0.85520 63 A34 -0.00218 0.00923 0.00199 0.86893 64 A35 0.02015 -0.01294 0.000001000.00000 65 A36 0.00019 -0.00868 0.000001000.00000 66 A37 -0.01508 0.00487 0.000001000.00000 67 A38 0.01615 -0.00125 0.000001000.00000 68 A39 0.00129 0.00375 0.000001000.00000 69 A40 -0.00120 0.00125 0.000001000.00000 70 A41 -0.00088 0.00021 0.000001000.00000 71 A42 0.08289 -0.03263 0.000001000.00000 72 A43 -0.01994 -0.00238 0.000001000.00000 73 A44 -0.00219 0.01288 0.000001000.00000 74 A45 -0.08144 0.02486 0.000001000.00000 75 A46 0.05858 -0.01705 0.000001000.00000 76 A47 -0.02213 0.01050 0.000001000.00000 77 A48 -0.06711 0.02459 0.000001000.00000 78 A49 0.02194 -0.02536 0.000001000.00000 79 A50 0.00078 -0.01986 0.000001000.00000 80 A51 -0.08024 0.04864 0.000001000.00000 81 A52 -0.00350 -0.03744 0.000001000.00000 82 A53 -0.06849 -0.09544 0.000001000.00000 83 A54 -0.02826 -0.00318 0.000001000.00000 84 A55 0.01820 0.16253 0.000001000.00000 85 A56 -0.07199 -0.13289 0.000001000.00000 86 A57 -0.11669 0.10428 0.000001000.00000 87 A58 -0.04031 -0.24687 0.000001000.00000 88 A59 0.01207 0.30108 0.000001000.00000 89 D1 0.03061 0.00957 0.000001000.00000 90 D2 0.00203 0.01594 0.000001000.00000 91 D3 -0.17245 0.03069 0.000001000.00000 92 D4 -0.09842 0.01954 0.000001000.00000 93 D5 -0.03132 -0.00505 0.000001000.00000 94 D6 -0.14187 0.02404 0.000001000.00000 95 D7 -0.06784 0.01289 0.000001000.00000 96 D8 -0.00073 -0.01170 0.000001000.00000 97 D9 0.02219 -0.01535 0.000001000.00000 98 D10 -0.00330 -0.01811 0.000001000.00000 99 D11 0.17855 0.03900 0.000001000.00000 100 D12 -0.03012 0.01850 0.000001000.00000 101 D13 0.08656 -0.08578 0.000001000.00000 102 D14 0.21250 0.04395 0.000001000.00000 103 D15 0.00382 0.02345 0.000001000.00000 104 D16 0.12051 -0.08083 0.000001000.00000 105 D17 -0.02261 0.00505 0.000001000.00000 106 D18 -0.01071 0.00933 0.000001000.00000 107 D19 0.10784 -0.00688 0.000001000.00000 108 D20 0.10064 -0.00968 0.000001000.00000 109 D21 -0.02822 0.01568 0.000001000.00000 110 D22 -0.01632 0.01996 0.000001000.00000 111 D23 0.10223 0.00375 0.000001000.00000 112 D24 0.09503 0.00095 0.000001000.00000 113 D25 0.00680 -0.00181 0.000001000.00000 114 D26 -0.00471 0.01376 0.000001000.00000 115 D27 0.01186 -0.01227 0.000001000.00000 116 D28 0.00034 0.00330 0.000001000.00000 117 D29 -0.03026 0.01538 0.000001000.00000 118 D30 -0.02082 0.01319 0.000001000.00000 119 D31 -0.02118 0.01109 0.000001000.00000 120 D32 -0.00093 0.01301 0.000001000.00000 121 D33 0.00851 0.01082 0.000001000.00000 122 D34 0.00815 0.00871 0.000001000.00000 123 D35 0.03798 0.02384 0.000001000.00000 124 D36 0.04742 0.02165 0.000001000.00000 125 D37 0.04706 0.01954 0.000001000.00000 126 D38 0.02790 0.02672 0.000001000.00000 127 D39 0.03733 0.02453 0.000001000.00000 128 D40 0.03697 0.02242 0.000001000.00000 129 D41 0.08012 -0.00228 0.000001000.00000 130 D42 0.03744 -0.00510 0.000001000.00000 131 D43 -0.06145 0.02853 0.000001000.00000 132 D44 0.14669 -0.00625 0.000001000.00000 133 D45 0.10401 -0.00907 0.000001000.00000 134 D46 0.00512 0.02457 0.000001000.00000 135 D47 0.08016 -0.01703 0.000001000.00000 136 D48 0.03748 -0.01985 0.000001000.00000 137 D49 -0.06141 0.01379 0.000001000.00000 138 D50 0.06385 -0.00606 0.000001000.00000 139 D51 -0.00306 -0.01582 0.000001000.00000 140 D52 -0.00165 0.03021 0.000001000.00000 141 D53 0.00984 0.01491 0.000001000.00000 142 D54 0.00574 -0.01101 0.000001000.00000 143 D55 0.01723 -0.02631 0.000001000.00000 144 D56 -0.07114 -0.01441 0.000001000.00000 145 D57 -0.05964 -0.02971 0.000001000.00000 146 D58 -0.05732 0.04748 0.000001000.00000 147 D59 -0.04583 0.03218 0.000001000.00000 148 D60 -0.04203 0.03346 0.000001000.00000 149 D61 -0.03912 0.03326 0.000001000.00000 150 D62 -0.03833 0.02585 0.000001000.00000 151 D63 -0.02295 -0.02291 0.000001000.00000 152 D64 -0.02004 -0.02311 0.000001000.00000 153 D65 -0.01924 -0.03052 0.000001000.00000 154 D66 -0.09940 0.02847 0.000001000.00000 155 D67 -0.09649 0.02827 0.000001000.00000 156 D68 -0.09570 0.02087 0.000001000.00000 157 D69 -0.13359 -0.05563 0.000001000.00000 158 D70 -0.13068 -0.05583 0.000001000.00000 159 D71 -0.12988 -0.06324 0.000001000.00000 160 D72 -0.14465 -0.00562 0.000001000.00000 161 D73 0.04005 0.02716 0.000001000.00000 162 D74 0.08661 0.08412 0.000001000.00000 163 D75 -0.22512 0.06349 0.000001000.00000 164 D76 -0.04042 0.09627 0.000001000.00000 165 D77 0.00614 0.15322 0.000001000.00000 166 D78 -0.11852 -0.01365 0.000001000.00000 167 D79 0.06618 0.01913 0.000001000.00000 168 D80 0.11274 0.07609 0.000001000.00000 169 D81 0.05950 0.06547 0.000001000.00000 170 D82 0.07992 0.06219 0.000001000.00000 171 D83 0.05714 -0.02952 0.000001000.00000 172 D84 0.03871 -0.02661 0.000001000.00000 173 D85 0.03768 -0.02343 0.000001000.00000 174 D86 0.04476 -0.02564 0.000001000.00000 175 D87 0.02633 -0.02273 0.000001000.00000 176 D88 0.02531 -0.01955 0.000001000.00000 177 D89 0.04006 -0.02472 0.000001000.00000 178 D90 0.02164 -0.02181 0.000001000.00000 179 D91 0.02061 -0.01863 0.000001000.00000 180 D92 0.04227 -0.02608 0.000001000.00000 181 D93 0.05291 -0.03724 0.000001000.00000 182 D94 -0.00664 -0.02098 0.000001000.00000 183 D95 -0.13183 0.01151 0.000001000.00000 184 D96 0.14365 -0.06547 0.000001000.00000 185 D97 0.01847 -0.03298 0.000001000.00000 186 D98 -0.16873 0.00489 0.000001000.00000 187 D99 -0.15082 0.00878 0.000001000.00000 188 D100 0.04445 -0.05961 0.000001000.00000 189 D101 0.04669 -0.06235 0.000001000.00000 190 D102 -0.03480 0.04001 0.000001000.00000 191 D103 -0.03598 0.10237 0.000001000.00000 192 D104 -0.03117 0.02702 0.000001000.00000 193 D105 -0.03235 0.08938 0.000001000.00000 194 D106 -0.16877 0.00898 0.000001000.00000 195 D107 -0.10155 0.73624 0.000001000.00000 RFO step: Lambda0=1.016558762D-02 Lambda=-1.13434759D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00095986 RMS(Int)= 0.15527283 Iteration 2 RMS(Cart)= 0.00866123 RMS(Int)= 0.15364463 Iteration 3 RMS(Cart)= 0.00014490 RMS(Int)= 0.13932374 Iteration 4 RMS(Cart)= 0.00008335 RMS(Int)= 0.12542427 Iteration 5 RMS(Cart)= 0.00007244 RMS(Int)= 0.11403822 Iteration 6 RMS(Cart)= 0.00005003 RMS(Int)= 0.10604286 Iteration 7 RMS(Cart)= 0.00003203 RMS(Int)= 0.10068883 Iteration 8 RMS(Cart)= 0.00002025 RMS(Int)= 0.09717999 Iteration 9 RMS(Cart)= 0.00001338 RMS(Int)= 0.09479499 Iteration 10 RMS(Cart)= 0.00000983 RMS(Int)= 0.09298861 Iteration 11 RMS(Cart)= 0.00000799 RMS(Int)= 0.09147526 Iteration 12 RMS(Cart)= 0.00000695 RMS(Int)= 0.09011947 Iteration 13 RMS(Cart)= 0.00000628 RMS(Int)= 0.08885564 Iteration 14 RMS(Cart)= 0.00000581 RMS(Int)= 0.08764913 Iteration 15 RMS(Cart)= 0.00000546 RMS(Int)= 0.08647957 Iteration 16 RMS(Cart)= 0.00000518 RMS(Int)= 0.08533368 Iteration 17 RMS(Cart)= 0.00000496 RMS(Int)= 0.08420176 Iteration 18 RMS(Cart)= 0.00000477 RMS(Int)= 0.08307577 Iteration 19 RMS(Cart)= 0.00000461 RMS(Int)= 0.08194795 Iteration 20 RMS(Cart)= 0.00000447 RMS(Int)= 0.08080944 Iteration 21 RMS(Cart)= 0.00000434 RMS(Int)= 0.07964816 Iteration 22 RMS(Cart)= 0.00000424 RMS(Int)= 0.07844444 Iteration 23 RMS(Cart)= 0.00000416 RMS(Int)= 0.07715769 Iteration 24 RMS(Cart)= 0.00000409 RMS(Int)= 0.07568502 Iteration 25 RMS(Cart)= 0.00000435 RMS(Int)= 0.07324630 Iteration 26 RMS(Cart)= 0.00000297 RMS(Int)= 0.07189757 Iteration 27 RMS(Cart)= 0.00000082 RMS(Int)= 0.07042626 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26184 0.00185 0.00000 0.00369 0.00369 2.26552 R2 2.25492 0.00123 0.00000 0.00172 0.00172 2.25664 R3 2.58048 -0.00055 0.00000 -0.00120 -0.00103 2.57945 R4 2.86581 -0.00079 0.00000 -0.00193 -0.00193 2.86388 R5 2.77893 0.00039 0.00000 0.00983 0.00998 2.78891 R6 2.67289 -0.00147 0.00000 -0.01883 -0.01890 2.65399 R7 2.87855 -0.00063 0.00000 -0.00311 -0.00306 2.87549 R8 2.56103 0.00125 0.00000 0.00217 0.00222 2.56325 R9 2.02816 -0.00004 0.00000 0.00013 0.00013 2.02828 R10 2.04491 -0.00016 0.00000 0.00136 0.00132 2.04623 R11 2.92270 -0.00067 0.00000 -0.00609 -0.00590 2.91680 R12 2.89923 -0.00189 0.00000 0.00199 0.00274 2.90196 R13 4.00573 -0.00041 0.00000 -0.00407 -0.00399 4.00174 R14 2.65798 0.00062 0.00000 0.00181 0.00185 2.65983 R15 2.06218 -0.00696 0.00000 -0.01292 -0.01073 2.05145 R16 2.84132 0.00102 0.00000 -0.00281 -0.00297 2.83835 R17 5.00187 0.00215 0.00000 0.03021 0.03019 5.03206 R18 3.17320 0.00609 0.00000 0.03040 0.02847 3.20168 R19 2.02523 -0.00008 0.00000 -0.00007 -0.00007 2.02516 R20 3.83484 0.00047 0.00000 0.01623 0.01617 3.85101 R21 4.96994 -0.00116 0.00000 0.00270 0.00276 4.97271 R22 2.04588 0.00038 0.00000 0.00044 0.00044 2.04632 R23 2.05844 -0.00026 0.00000 0.00049 0.00048 2.05893 R24 2.92705 -0.00067 0.00000 -0.00397 -0.00410 2.92295 R25 2.04202 -0.00011 0.00000 -0.00028 -0.00027 2.04174 R26 2.05019 -0.00004 0.00000 0.00000 0.00000 2.05019 R27 2.10235 0.00150 0.00000 0.01076 0.01025 2.11260 R28 2.83084 -0.00011 0.00000 -0.00498 -0.00479 2.82605 R29 2.02625 0.00168 0.00000 -0.00131 -0.00179 2.02445 A1 2.18367 0.00056 0.00000 0.00294 0.00298 2.18666 A2 2.26377 -0.00022 0.00000 -0.00215 -0.00210 2.26167 A3 1.83555 -0.00035 0.00000 -0.00076 -0.00085 1.83470 A4 2.06891 0.00031 0.00000 -0.00220 -0.00211 2.06680 A5 2.40737 -0.00042 0.00000 0.00347 0.00353 2.41090 A6 1.80266 0.00010 0.00000 -0.00159 -0.00173 1.80093 A7 1.94372 0.00004 0.00000 0.00012 0.00018 1.94390 A8 2.07936 0.00054 0.00000 0.00295 0.00283 2.08219 A9 2.09413 -0.00031 0.00000 -0.00149 -0.00146 2.09267 A10 2.10227 -0.00018 0.00000 -0.00248 -0.00243 2.09984 A11 1.95055 0.00004 0.00000 0.00332 0.00330 1.95385 A12 1.85451 0.00072 0.00000 0.00601 0.00589 1.86041 A13 1.75145 -0.00045 0.00000 -0.00403 -0.00395 1.74750 A14 1.30009 -0.00087 0.00000 -0.00926 -0.00902 1.29107 A15 1.92592 -0.00041 0.00000 -0.00529 -0.00530 1.92062 A16 1.93188 -0.00029 0.00000 0.00183 0.00184 1.93372 A17 2.04118 0.00046 0.00000 -0.00098 -0.00093 2.04025 A18 2.44393 0.00094 0.00000 0.00241 0.00239 2.44632 A19 2.13443 -0.00374 0.00000 -0.01606 -0.01504 2.11940 A20 2.11568 -0.00118 0.00000 -0.00697 -0.00688 2.10880 A21 1.69895 -0.00084 0.00000 -0.01578 -0.01563 1.68332 A22 1.82537 0.00106 0.00000 -0.02101 -0.02167 1.80370 A23 2.01661 0.00486 0.00000 0.02751 0.02614 2.04275 A24 1.81966 0.00237 0.00000 -0.00364 -0.00470 1.81495 A25 1.34926 -0.00050 0.00000 0.00134 0.00144 1.35070 A26 1.44069 0.00060 0.00000 0.00563 0.00525 1.44594 A27 2.07553 -0.00035 0.00000 0.00318 0.00309 2.07863 A28 2.11372 0.00035 0.00000 -0.00209 -0.00208 2.11165 A29 2.08890 0.00005 0.00000 -0.00173 -0.00169 2.08720 A30 1.89600 -0.00063 0.00000 0.00245 0.00253 1.89852 A31 1.87602 -0.00045 0.00000 -0.01105 -0.01111 1.86491 A32 1.95790 0.00166 0.00000 0.01204 0.01196 1.96986 A33 1.88010 0.00040 0.00000 -0.00007 -0.00008 1.88002 A34 1.91141 -0.00019 0.00000 0.00088 0.00058 1.91199 A35 1.94014 -0.00084 0.00000 -0.00469 -0.00438 1.93577 A36 1.96317 -0.00052 0.00000 0.00091 0.00081 1.96397 A37 1.93726 0.00008 0.00000 -0.00368 -0.00375 1.93352 A38 1.86027 0.00024 0.00000 0.00398 0.00411 1.86438 A39 1.91416 0.00056 0.00000 0.00012 0.00008 1.91425 A40 1.90686 -0.00038 0.00000 -0.00115 -0.00106 1.90581 A41 1.87936 0.00000 0.00000 -0.00010 -0.00012 1.87924 A42 2.12363 -0.00088 0.00000 0.00112 0.00135 2.12498 A43 1.81002 -0.00004 0.00000 0.00673 0.00667 1.81669 A44 1.73577 0.00043 0.00000 0.00260 0.00257 1.73833 A45 1.83815 0.00010 0.00000 -0.00919 -0.00927 1.82888 A46 2.04687 0.00017 0.00000 0.00164 0.00155 2.04842 A47 3.54578 0.00039 0.00000 0.00932 0.00924 3.55502 A48 1.94650 0.00045 0.00000 0.00029 0.00027 1.94677 A49 0.77268 -0.00056 0.00000 0.00411 0.00434 0.77702 A50 0.93886 -0.00040 0.00000 0.00242 0.00264 0.94150 A51 2.63583 0.00024 0.00000 0.00344 0.00314 2.63898 A52 1.86444 -0.00008 0.00000 0.01034 0.01044 1.87488 A53 2.31894 -0.00423 0.00000 -0.00223 -0.00032 2.31862 A54 1.57671 -0.00012 0.00000 0.00233 0.00232 1.57903 A55 0.34797 0.00497 0.00000 -0.00017 -0.00233 0.34564 A56 4.18338 -0.00431 0.00000 0.00811 0.01013 4.19350 A57 2.40327 0.00303 0.00000 0.01496 0.01390 2.41717 A58 2.57412 -0.00778 0.00000 0.00256 0.00593 2.58005 A59 3.14158 0.01037 0.00000 0.00426 0.00001 3.14158 D1 -2.85928 -0.00010 0.00000 -0.00241 -0.00243 -2.86171 D2 0.30159 0.00023 0.00000 -0.00389 -0.00396 0.29763 D3 0.32317 0.00037 0.00000 0.00500 0.00497 0.32814 D4 -1.73693 0.00080 0.00000 0.01089 0.01088 -1.72605 D5 2.59976 0.00036 0.00000 0.01059 0.01061 2.61037 D6 -2.83892 0.00003 0.00000 0.00664 0.00667 -2.83225 D7 1.38417 0.00046 0.00000 0.01253 0.01258 1.39675 D8 -0.56233 0.00002 0.00000 0.01224 0.01231 -0.55002 D9 -3.11398 -0.00058 0.00000 -0.00855 -0.00839 -3.12237 D10 0.10905 -0.00036 0.00000 -0.00575 -0.00570 0.10335 D11 0.60155 0.00080 0.00000 -0.02046 -0.02115 0.58041 D12 2.76525 0.00069 0.00000 0.01566 0.01554 2.78079 D13 0.36197 -0.00234 0.00000 0.00070 0.00164 0.36362 D14 -2.64691 0.00058 0.00000 -0.02468 -0.02524 -2.67215 D15 -0.48322 0.00047 0.00000 0.01144 0.01145 -0.47177 D16 -2.88649 -0.00256 0.00000 -0.00352 -0.00245 -2.88894 D17 2.95838 -0.00002 0.00000 -0.00687 -0.00694 2.95144 D18 0.85664 0.00000 0.00000 -0.00613 -0.00612 0.85052 D19 -1.27650 -0.00059 0.00000 -0.00558 -0.00561 -1.28210 D20 -1.55846 -0.00081 0.00000 -0.00694 -0.00693 -1.56539 D21 -0.31322 0.00038 0.00000 -0.01598 -0.01606 -0.32928 D22 -2.41495 0.00040 0.00000 -0.01525 -0.01525 -2.43020 D23 1.73509 -0.00019 0.00000 -0.01470 -0.01473 1.72036 D24 1.45313 -0.00041 0.00000 -0.01606 -0.01606 1.43707 D25 -0.13266 -0.00011 0.00000 -0.00594 -0.00594 -0.13860 D26 2.90093 0.00046 0.00000 -0.01291 -0.01302 2.88791 D27 3.13956 -0.00050 0.00000 0.00314 0.00315 -3.14048 D28 -0.11004 0.00007 0.00000 -0.00383 -0.00394 -0.11397 D29 -0.98603 0.00110 0.00000 0.01857 0.01831 -0.96772 D30 -3.13810 0.00068 0.00000 0.02050 0.02041 -3.11770 D31 1.10335 0.00049 0.00000 0.02026 0.02015 1.12350 D32 -3.10362 0.00085 0.00000 0.01388 0.01374 -3.08988 D33 1.02749 0.00043 0.00000 0.01581 0.01583 1.04333 D34 -1.01424 0.00024 0.00000 0.01557 0.01558 -0.99866 D35 0.95112 0.00125 0.00000 0.01705 0.01684 0.96796 D36 -1.20095 0.00083 0.00000 0.01898 0.01894 -1.18202 D37 3.04050 0.00064 0.00000 0.01874 0.01868 3.05918 D38 0.49890 0.00076 0.00000 0.01155 0.01152 0.51042 D39 -1.65318 0.00034 0.00000 0.01349 0.01361 -1.63956 D40 2.58828 0.00016 0.00000 0.01324 0.01336 2.60163 D41 -2.60438 0.00069 0.00000 0.00208 0.00196 -2.60242 D42 -0.55820 0.00017 0.00000 0.00407 0.00394 -0.55426 D43 1.54320 0.00074 0.00000 -0.00479 -0.00503 1.53817 D44 -0.54229 0.00037 0.00000 0.00451 0.00441 -0.53788 D45 1.50389 -0.00015 0.00000 0.00650 0.00639 1.51028 D46 -2.67790 0.00042 0.00000 -0.00236 -0.00258 -2.68047 D47 1.68326 -0.00008 0.00000 -0.00213 -0.00219 1.68106 D48 -2.55375 -0.00061 0.00000 -0.00014 -0.00021 -2.55396 D49 -0.45235 -0.00004 0.00000 -0.00900 -0.00918 -0.46153 D50 2.57028 -0.00003 0.00000 0.00206 0.00197 2.57225 D51 0.87804 -0.00002 0.00000 0.00381 0.00364 0.88168 D52 2.84351 0.00055 0.00000 -0.01582 -0.01576 2.82775 D53 -0.19165 -0.00003 0.00000 -0.00892 -0.00875 -0.20040 D54 -0.50076 0.00078 0.00000 0.01457 0.01443 -0.48632 D55 2.74727 0.00020 0.00000 0.02147 0.02144 2.76871 D56 0.88808 -0.00032 0.00000 0.00665 0.00684 0.89492 D57 -2.14708 -0.00090 0.00000 0.01355 0.01385 -2.13324 D58 1.07100 0.00183 0.00000 0.00676 0.00598 1.07698 D59 -1.96417 0.00126 0.00000 0.01366 0.01299 -1.95117 D60 2.41783 0.00044 0.00000 0.00744 0.00721 2.42504 D61 -1.83557 0.00035 0.00000 0.00275 0.00252 -1.83305 D62 0.30233 0.00003 0.00000 -0.00306 -0.00307 0.29926 D63 -0.91348 -0.00025 0.00000 0.03136 0.03176 -0.88172 D64 1.11630 -0.00034 0.00000 0.02667 0.02708 1.14338 D65 -3.02898 -0.00065 0.00000 0.02086 0.02149 -3.00750 D66 0.83036 0.00148 0.00000 0.02389 0.02339 0.85375 D67 2.86014 0.00139 0.00000 0.01920 0.01871 2.87884 D68 -1.28515 0.00107 0.00000 0.01339 0.01311 -1.27203 D69 0.62759 -0.00115 0.00000 0.02868 0.02939 0.65698 D70 2.65737 -0.00124 0.00000 0.02399 0.02470 2.68207 D71 -1.48791 -0.00156 0.00000 0.01818 0.01911 -1.46880 D72 1.66481 -0.00014 0.00000 0.02682 0.02712 1.69193 D73 -0.55969 -0.00002 0.00000 -0.00901 -0.00923 -0.56892 D74 2.20005 0.00169 0.00000 -0.02303 -0.02397 2.17608 D75 -0.53525 0.00345 0.00000 0.05199 0.05109 -0.48416 D76 -2.75975 0.00357 0.00000 0.01616 0.01474 -2.74501 D77 -0.00001 0.00528 0.00000 0.00214 0.00000 -0.00001 D78 -2.51626 -0.00121 0.00000 0.02263 0.02303 -2.49322 D79 1.54243 -0.00108 0.00000 -0.01320 -0.01332 1.52911 D80 -1.98101 0.00062 0.00000 -0.02722 -0.02806 -2.00907 D81 -0.97649 0.00125 0.00000 -0.01973 -0.02045 -0.99694 D82 1.12496 0.00017 0.00000 -0.02568 -0.02635 1.09861 D83 0.46175 -0.00101 0.00000 -0.01331 -0.01314 0.44862 D84 2.62668 -0.00085 0.00000 -0.01735 -0.01735 2.60933 D85 -1.60035 -0.00074 0.00000 -0.01808 -0.01807 -1.61842 D86 -1.64486 -0.00117 0.00000 -0.02489 -0.02468 -1.66955 D87 0.52006 -0.00102 0.00000 -0.02892 -0.02890 0.49116 D88 2.57621 -0.00090 0.00000 -0.02966 -0.02962 2.54660 D89 2.56287 -0.00103 0.00000 -0.02246 -0.02226 2.54061 D90 -1.55539 -0.00087 0.00000 -0.02650 -0.02647 -1.58186 D91 0.50076 -0.00076 0.00000 -0.02723 -0.02719 0.47357 D92 2.24876 -0.00100 0.00000 0.00009 0.00026 2.24901 D93 1.75268 -0.00130 0.00000 0.00112 0.00140 1.75408 D94 0.64752 -0.00011 0.00000 -0.01159 -0.01163 0.63589 D95 -2.90755 0.00005 0.00000 0.00181 0.00189 -2.90566 D96 2.97260 -0.00079 0.00000 -0.00668 -0.00648 2.96612 D97 -0.58246 -0.00063 0.00000 0.00671 0.00704 -0.57542 D98 -2.79391 -0.00006 0.00000 0.00402 0.00416 -2.78975 D99 -3.01681 0.00018 0.00000 -0.00248 -0.00230 -3.01911 D100 2.62497 -0.00082 0.00000 -0.00572 -0.00536 2.61961 D101 2.35638 -0.00099 0.00000 -0.00592 -0.00550 2.35089 D102 -0.97474 0.00117 0.00000 0.00055 0.00001 -0.97473 D103 -1.42820 0.00361 0.00000 -0.00076 -0.00202 -1.43022 D104 -1.09056 0.00090 0.00000 0.00061 0.00019 -1.09037 D105 -1.54401 0.00333 0.00000 -0.00070 -0.00185 -1.54586 D106 2.79772 0.00046 0.00000 0.03307 0.03307 2.83079 D107 -0.61229 0.00000 0.00000 -0.97297 -1.95638 -2.56867 Item Value Threshold Converged? Maximum Force 0.010370 0.000450 NO RMS Force 0.001684 0.000300 NO Maximum Displacement 0.044469 0.001800 NO RMS Displacement 0.009538 0.001200 NO Predicted change in Energy=-6.180096D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.345655 1.234916 -0.897505 2 8 0 0.617812 5.599765 -0.224626 3 6 0 0.813456 4.458146 -0.515234 4 6 0 0.395956 2.155513 -0.698036 5 8 0 -0.156403 3.523531 -0.736725 6 6 0 4.402912 3.752867 -1.289491 7 6 0 3.457059 4.284431 -0.222622 8 6 0 4.284131 1.616911 -0.240033 9 6 0 4.710209 2.431820 -1.305631 10 1 0 4.717134 4.391991 -2.092489 11 1 0 5.176595 1.984215 -2.160388 12 1 0 4.246054 0.536078 -0.334039 13 1 0 3.441051 5.366872 -0.198914 14 6 0 4.076850 2.190678 1.132480 15 1 0 3.178254 1.761353 1.557694 16 1 0 4.919861 1.865561 1.741350 17 6 0 3.961468 3.733122 1.127947 18 1 0 3.319399 4.052315 1.936171 19 1 0 4.942466 4.164698 1.296543 20 6 0 2.123099 3.730777 -0.744391 21 1 0 2.235529 3.716605 -1.856573 22 6 0 1.727402 2.358747 -0.300077 23 1 0 2.595228 1.730724 -0.311783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.520282 0.000000 3 C 3.446576 1.194162 0.000000 4 C 1.198864 3.483707 2.347306 0.000000 5 O 2.302048 2.274292 1.364988 1.475828 0.000000 6 C 5.389121 4.344185 3.739129 4.353970 4.598423 7 C 4.920940 3.129126 2.665415 3.758811 3.728321 8 C 4.691813 5.413433 4.493767 3.951932 4.858008 9 C 5.211613 5.286980 4.462668 4.365581 5.019900 10 H 6.084977 4.663911 4.210797 5.061512 5.132609 11 H 5.714156 6.132037 5.278622 5.002232 5.730373 12 H 4.678639 6.230332 5.215187 4.192650 5.335602 13 H 5.648030 2.832945 2.798231 4.453600 4.077845 14 C 4.959120 5.042673 4.301873 4.111083 4.815688 15 H 4.327017 4.946305 4.142704 3.603452 4.414699 16 H 5.923422 6.026356 5.355019 5.147853 5.887119 17 C 5.375388 4.061261 3.624318 4.305339 4.525239 18 H 5.422184 3.789751 3.528999 4.368458 4.416467 19 H 6.431306 4.803749 4.518558 5.355924 5.526639 20 C 3.513903 2.455435 1.515501 2.338082 2.288916 21 H 3.706900 2.970951 2.090781 2.676424 2.648146 22 C 2.432587 3.426527 2.299797 1.404430 2.257455 23 H 3.039357 4.345946 3.264190 2.272979 3.311526 6 7 8 9 10 6 C 0.000000 7 C 1.521646 0.000000 8 C 2.382809 2.792851 0.000000 9 C 1.356414 2.485047 1.407522 0.000000 10 H 1.073322 2.257379 3.364544 2.112218 0.000000 11 H 2.117824 3.464496 2.149224 1.071670 2.452163 12 H 3.359349 3.832111 1.085581 2.180199 4.264050 13 H 2.172451 1.082819 3.843785 3.383802 2.482822 14 C 2.900465 2.569872 1.501988 2.530549 3.956788 15 H 3.684071 3.100513 2.115573 3.315877 4.755233 16 H 3.607652 3.442079 2.095676 3.106234 4.595897 17 C 2.457493 1.543505 2.540440 2.859424 3.372884 18 H 3.415928 2.175595 3.405549 3.881963 4.277749 19 H 2.673629 2.128058 3.047243 3.134983 3.404111 20 C 2.344177 1.535652 3.064778 2.948799 2.997263 21 H 2.240635 2.117630 3.349431 2.842226 2.582666 22 C 3.175038 2.589590 2.662854 3.148590 4.035508 23 H 2.883174 2.696687 1.694253 2.439756 3.841320 11 12 13 14 15 11 H 0.000000 12 H 2.509692 0.000000 13 H 4.278068 4.899270 0.000000 14 C 3.477793 2.217433 3.502150 0.000000 15 H 4.226957 2.494022 4.019266 1.082867 0.000000 16 H 3.911975 2.555148 4.267397 1.089537 1.754361 17 C 3.917698 3.526965 2.168070 1.546761 2.164713 18 H 4.950556 4.286778 2.510267 2.164566 2.326301 19 H 4.093860 4.038647 2.436361 2.161704 2.992777 20 C 3.792013 3.857645 2.170565 3.116359 3.208049 21 H 3.426857 4.059073 2.631444 3.827970 4.045857 22 C 3.936746 3.109161 3.463473 2.756877 2.431700 23 H 3.185130 2.037866 3.734933 2.119589 1.958521 16 17 18 19 20 16 H 0.000000 17 C 2.186908 0.000000 18 H 2.716860 1.080445 0.000000 19 H 2.341878 1.084915 1.748171 0.000000 20 C 4.180887 2.623977 2.952953 3.507496 0.000000 21 H 4.855620 3.447680 3.958835 4.179764 1.117940 22 C 3.821315 2.986505 3.225435 4.018370 1.495479 23 H 3.104425 2.819403 3.311723 3.744391 2.100063 21 22 23 21 H 0.000000 22 C 2.127123 0.000000 23 H 2.541551 1.071295 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.502657 2.213740 0.039801 2 8 0 -1.939898 -2.265042 -0.198453 3 6 0 -1.660426 -1.128345 0.037849 4 6 0 -1.845818 1.211406 0.005667 5 8 0 -2.543581 -0.087839 0.061851 6 6 0 1.855772 -0.719088 1.241985 7 6 0 1.002020 -1.240216 0.095276 8 6 0 2.104288 1.325394 0.043604 9 6 0 2.299841 0.562175 1.209955 10 1 0 1.993662 -1.318379 2.121676 11 1 0 2.698912 1.029933 2.087691 12 1 0 2.171879 2.408772 0.058012 13 1 0 0.871950 -2.314128 0.143128 14 6 0 2.013150 0.664751 -1.302208 15 1 0 1.228132 1.144328 -1.873481 16 1 0 2.957290 0.854514 -1.811798 17 6 0 1.731645 -0.853300 -1.208699 18 1 0 1.167346 -1.172606 -2.072974 19 1 0 2.673543 -1.391677 -1.213044 20 6 0 -0.319751 -0.517192 0.392570 21 1 0 -0.349506 -0.423455 1.506175 22 6 0 -0.504368 0.846278 -0.193369 23 1 0 0.417760 1.384655 -0.106749 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2912707 0.6899888 0.5482247 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 798.1270698056 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 4.35D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\final project\Dielsalder_react_prod_ENDO_Qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000186 0.000324 0.001437 Ang= -0.17 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.508038964 A.U. after 15 cycles NFock= 15 Conv=0.28D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000382937 0.000213233 -0.000632422 2 8 0.000124744 0.000470876 -0.000819486 3 6 -0.000343960 -0.000633412 0.000939971 4 6 -0.003608733 -0.001424092 0.003620682 5 8 0.000319229 0.001275804 -0.000031347 6 6 -0.001821618 0.000688760 -0.000164915 7 6 0.001716723 -0.001796932 -0.000387889 8 6 0.002945995 0.001637442 0.002006033 9 6 0.000547516 -0.002654220 -0.000187706 10 1 0.000254568 0.000143900 0.000263534 11 1 0.000220350 0.000033760 0.000143539 12 1 0.006895671 0.007551560 -0.001059888 13 1 -0.000037354 -0.001215773 -0.001838408 14 6 0.000577467 -0.000232429 0.000229661 15 1 0.000627435 -0.000564569 0.000809749 16 1 0.000655314 0.000370715 -0.000595542 17 6 -0.000520886 0.001648094 0.001167659 18 1 -0.001570346 -0.001103014 -0.000908199 19 1 -0.000542468 0.000544602 0.001388690 20 6 0.000504833 -0.001069580 -0.003001069 21 1 -0.001471495 0.004024403 0.003345722 22 6 0.015517133 0.018607487 -0.005050498 23 1 -0.021373056 -0.026516615 0.000762129 ------------------------------------------------------------------- Cartesian Forces: Max 0.026516615 RMS 0.005388668 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003206018 RMS 0.000695960 Search for a saddle point. Step number 54 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 52 53 54 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00295 -0.00051 0.00013 0.00058 0.01000 Eigenvalues --- 0.01151 0.01370 0.01475 0.01797 0.01980 Eigenvalues --- 0.02291 0.02391 0.02621 0.03181 0.03301 Eigenvalues --- 0.03460 0.03569 0.03970 0.04079 0.04096 Eigenvalues --- 0.04235 0.04487 0.04880 0.05316 0.06013 Eigenvalues --- 0.06693 0.07722 0.08004 0.08093 0.08809 Eigenvalues --- 0.10147 0.12012 0.12280 0.12366 0.13065 Eigenvalues --- 0.13410 0.14516 0.15925 0.16474 0.17745 Eigenvalues --- 0.21075 0.21641 0.22783 0.23984 0.24353 Eigenvalues --- 0.24760 0.24980 0.27173 0.27891 0.29173 Eigenvalues --- 0.29642 0.30027 0.30667 0.30797 0.31679 Eigenvalues --- 0.33387 0.34585 0.35594 0.35645 0.43695 Eigenvalues --- 0.55642 0.85522 0.868951000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D107 R18 D74 D81 D80 1 0.57152 -0.23521 0.21467 0.21345 0.21303 D82 D77 D106 A59 D16 1 0.21256 0.20554 -0.18024 0.13743 -0.13726 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00093 -0.00422 -0.00398 -0.00295 2 R2 -0.00119 -0.00346 0.00326 -0.00051 3 R3 0.00102 0.01309 0.00015 0.00013 4 R4 0.00864 0.01555 -0.00093 0.00058 5 R5 0.01187 -0.01949 0.00174 0.01000 6 R6 0.00215 0.01192 0.00246 0.01151 7 R7 0.00703 0.01888 0.00092 0.01370 8 R8 -0.01114 -0.00183 0.00036 0.01475 9 R9 -0.00102 -0.00093 0.00170 0.01797 10 R10 -0.03051 -0.01434 0.00000 0.01980 11 R11 0.00725 0.01107 -0.00183 0.02291 12 R12 -0.11581 -0.01417 -0.00079 0.02391 13 R13 -0.20852 -0.01386 0.00082 0.02621 14 R14 -0.02312 0.02539 -0.00058 0.03181 15 R15 0.00549 0.02457 -0.00071 0.03301 16 R16 -0.03746 0.00428 0.00211 0.03460 17 R17 -0.14340 -0.10007 0.00164 0.03569 18 R18 -0.15882 -0.23521 0.00094 0.03970 19 R19 -0.00110 0.00026 0.00278 0.04079 20 R20 -0.20239 -0.08612 0.00130 0.04096 21 R21 -0.08551 -0.10238 -0.00048 0.04235 22 R22 -0.00186 0.00195 -0.00068 0.04487 23 R23 -0.00152 -0.00453 0.00175 0.04880 24 R24 -0.02885 0.00084 0.00013 0.05316 25 R25 -0.00198 0.00097 0.00097 0.06013 26 R26 -0.00176 0.00031 0.00049 0.06693 27 R27 0.04154 -0.06064 0.00013 0.07722 28 R28 0.01435 -0.01116 0.00035 0.08004 29 R29 0.01554 0.08928 0.00066 0.08093 30 A1 0.00165 -0.00834 -0.00045 0.08809 31 A2 -0.00633 0.00825 -0.00093 0.10147 32 A3 0.00513 -0.00072 -0.00087 0.12012 33 A4 0.00046 0.01801 -0.00006 0.12280 34 A5 -0.00207 0.00515 0.00018 0.12366 35 A6 0.00400 -0.02399 -0.00025 0.13065 36 A7 -0.00286 0.00480 0.00045 0.13410 37 A8 -0.00130 -0.00782 0.00091 0.14516 38 A9 0.00286 0.00093 -0.00204 0.15925 39 A10 -0.00202 0.01063 -0.00065 0.16474 40 A11 -0.02185 -0.01376 0.00045 0.17745 41 A12 -0.01130 -0.01708 0.00162 0.21075 42 A13 0.12480 0.01619 0.00086 0.21641 43 A14 0.06776 0.04906 0.00071 0.22783 44 A15 0.00368 0.02517 -0.00096 0.23984 45 A16 0.06266 -0.02000 0.00026 0.24353 46 A17 -0.15180 0.00651 0.00032 0.24760 47 A18 -0.10479 0.01524 0.00042 0.24980 48 A19 0.00006 -0.01324 0.00176 0.27173 49 A20 0.04938 0.00243 0.00157 0.27891 50 A21 0.12110 0.02148 -0.00101 0.29173 51 A22 0.14399 0.05476 0.00026 0.29642 52 A23 -0.04721 -0.00609 0.00020 0.30027 53 A24 -0.03225 0.04906 0.00003 0.30667 54 A25 -0.10891 0.03071 0.00027 0.30797 55 A26 -0.12869 -0.01471 -0.00113 0.31679 56 A27 -0.02370 -0.01080 0.00152 0.33387 57 A28 0.01016 0.00886 -0.00015 0.34585 58 A29 0.01242 0.00437 -0.00004 0.35594 59 A30 0.02667 -0.00680 -0.00011 0.35645 60 A31 -0.00877 0.02851 0.00075 0.43695 61 A32 -0.02974 -0.02002 0.00134 0.55642 62 A33 -0.00501 -0.00093 0.00001 0.85522 63 A34 -0.00320 -0.01385 0.00023 0.86895 64 A35 0.02118 0.01438 0.000001000.00000 65 A36 0.00326 0.00170 0.000001000.00000 66 A37 -0.01689 0.00820 0.000001000.00000 67 A38 0.01587 -0.00951 0.000001000.00000 68 A39 -0.00022 0.00928 0.000001000.00000 69 A40 -0.00143 -0.01211 0.000001000.00000 70 A41 -0.00018 0.00153 0.000001000.00000 71 A42 0.09038 0.02211 0.000001000.00000 72 A43 -0.03071 -0.03377 0.000001000.00000 73 A44 -0.00112 -0.03224 0.000001000.00000 74 A45 -0.09354 0.02806 0.000001000.00000 75 A46 0.05805 0.01128 0.000001000.00000 76 A47 -0.03183 -0.06601 0.000001000.00000 77 A48 -0.05412 -0.02401 0.000001000.00000 78 A49 0.03628 -0.00868 0.000001000.00000 79 A50 0.02196 0.01481 0.000001000.00000 80 A51 -0.07448 -0.04098 0.000001000.00000 81 A52 0.00047 0.01187 0.000001000.00000 82 A53 -0.04148 0.03917 0.000001000.00000 83 A54 -0.02333 0.01478 0.000001000.00000 84 A55 -0.00519 -0.05742 0.000001000.00000 85 A56 -0.04100 0.05104 0.000001000.00000 86 A57 -0.09451 0.07103 0.000001000.00000 87 A58 -0.00422 0.06660 0.000001000.00000 88 A59 0.04930 0.13743 0.000001000.00000 89 D1 0.02442 -0.04814 0.000001000.00000 90 D2 -0.00002 -0.00395 0.000001000.00000 91 D3 -0.16977 0.01952 0.000001000.00000 92 D4 -0.07539 -0.00303 0.000001000.00000 93 D5 -0.02127 0.02098 0.000001000.00000 94 D6 -0.14376 -0.02752 0.000001000.00000 95 D7 -0.04938 -0.05007 0.000001000.00000 96 D8 0.00474 -0.02606 0.000001000.00000 97 D9 0.01836 0.03095 0.000001000.00000 98 D10 -0.00356 0.03862 0.000001000.00000 99 D11 0.16725 -0.05552 0.000001000.00000 100 D12 -0.02200 -0.05655 0.000001000.00000 101 D13 0.07251 -0.12757 0.000001000.00000 102 D14 0.19651 -0.06521 0.000001000.00000 103 D15 0.00725 -0.06623 0.000001000.00000 104 D16 0.10176 -0.13726 0.000001000.00000 105 D17 -0.02286 0.02972 0.000001000.00000 106 D18 -0.00741 0.01784 0.000001000.00000 107 D19 0.10869 0.00985 0.000001000.00000 108 D20 0.09282 -0.00593 0.000001000.00000 109 D21 -0.02674 0.06109 0.000001000.00000 110 D22 -0.01129 0.04922 0.000001000.00000 111 D23 0.10480 0.04122 0.000001000.00000 112 D24 0.08894 0.02544 0.000001000.00000 113 D25 0.00518 0.02117 0.000001000.00000 114 D26 -0.00524 0.04589 0.000001000.00000 115 D27 0.00869 -0.00954 0.000001000.00000 116 D28 -0.00173 0.01519 0.000001000.00000 117 D29 -0.03138 -0.04439 0.000001000.00000 118 D30 -0.02089 -0.06381 0.000001000.00000 119 D31 -0.02089 -0.06449 0.000001000.00000 120 D32 -0.00016 -0.03176 0.000001000.00000 121 D33 0.01033 -0.05118 0.000001000.00000 122 D34 0.01033 -0.05187 0.000001000.00000 123 D35 0.03723 -0.03230 0.000001000.00000 124 D36 0.04772 -0.05172 0.000001000.00000 125 D37 0.04772 -0.05240 0.000001000.00000 126 D38 0.04218 0.01553 0.000001000.00000 127 D39 0.05267 -0.00389 0.000001000.00000 128 D40 0.05268 -0.00457 0.000001000.00000 129 D41 0.07687 -0.05467 0.000001000.00000 130 D42 0.01393 -0.06249 0.000001000.00000 131 D43 -0.07506 -0.03908 0.000001000.00000 132 D44 0.14319 -0.07002 0.000001000.00000 133 D45 0.08025 -0.07784 0.000001000.00000 134 D46 -0.00874 -0.05443 0.000001000.00000 135 D47 0.07566 -0.04731 0.000001000.00000 136 D48 0.01271 -0.05513 0.000001000.00000 137 D49 -0.07628 -0.03173 0.000001000.00000 138 D50 0.04112 -0.05374 0.000001000.00000 139 D51 -0.03583 -0.08230 0.000001000.00000 140 D52 -0.01151 0.06417 0.000001000.00000 141 D53 -0.00113 0.03948 0.000001000.00000 142 D54 -0.00055 -0.05450 0.000001000.00000 143 D55 0.00983 -0.07919 0.000001000.00000 144 D56 -0.05639 -0.00616 0.000001000.00000 145 D57 -0.04601 -0.03085 0.000001000.00000 146 D58 -0.05621 -0.03882 0.000001000.00000 147 D59 -0.04584 -0.06352 0.000001000.00000 148 D60 -0.03233 -0.00336 0.000001000.00000 149 D61 -0.02938 0.00714 0.000001000.00000 150 D62 -0.02745 0.03229 0.000001000.00000 151 D63 -0.01782 -0.11773 0.000001000.00000 152 D64 -0.01488 -0.10723 0.000001000.00000 153 D65 -0.01294 -0.08208 0.000001000.00000 154 D66 -0.09992 -0.04660 0.000001000.00000 155 D67 -0.09698 -0.03611 0.000001000.00000 156 D68 -0.09504 -0.01095 0.000001000.00000 157 D69 -0.12450 -0.05852 0.000001000.00000 158 D70 -0.12155 -0.04803 0.000001000.00000 159 D71 -0.11962 -0.02287 0.000001000.00000 160 D72 -0.14407 -0.02210 0.000001000.00000 161 D73 0.02255 -0.02557 0.000001000.00000 162 D74 0.10997 0.21467 0.000001000.00000 163 D75 -0.18029 -0.03123 0.000001000.00000 164 D76 -0.01368 -0.03470 0.000001000.00000 165 D77 0.07374 0.20554 0.000001000.00000 166 D78 -0.11690 -0.02375 0.000001000.00000 167 D79 0.04971 -0.02721 0.000001000.00000 168 D80 0.13713 0.21303 0.000001000.00000 169 D81 0.08604 0.21345 0.000001000.00000 170 D82 0.10976 0.21256 0.000001000.00000 171 D83 0.04975 0.01793 0.000001000.00000 172 D84 0.03005 0.03659 0.000001000.00000 173 D85 0.02887 0.03674 0.000001000.00000 174 D86 0.03797 0.04991 0.000001000.00000 175 D87 0.01827 0.06857 0.000001000.00000 176 D88 0.01709 0.06872 0.000001000.00000 177 D89 0.03315 0.05096 0.000001000.00000 178 D90 0.01345 0.06962 0.000001000.00000 179 D91 0.01227 0.06977 0.000001000.00000 180 D92 0.03857 0.02248 0.000001000.00000 181 D93 0.05619 0.01942 0.000001000.00000 182 D94 -0.00897 0.05941 0.000001000.00000 183 D95 -0.12445 0.02752 0.000001000.00000 184 D96 0.15312 0.06900 0.000001000.00000 185 D97 0.03764 0.03711 0.000001000.00000 186 D98 -0.16595 0.00610 0.000001000.00000 187 D99 -0.18609 -0.03408 0.000001000.00000 188 D100 0.05758 0.07418 0.000001000.00000 189 D101 0.06190 0.07811 0.000001000.00000 190 D102 -0.02939 -0.00378 0.000001000.00000 191 D103 -0.05369 -0.03417 0.000001000.00000 192 D104 -0.02476 0.00467 0.000001000.00000 193 D105 -0.04906 -0.02571 0.000001000.00000 194 D106 -0.18633 -0.18024 0.000001000.00000 195 D107 -0.18668 0.57152 0.000001000.00000 RFO step: Lambda0=2.765064780D-03 Lambda=-4.45557743D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.848 Iteration 1 RMS(Cart)= 0.00420107 RMS(Int)= 0.18586843 Iteration 2 RMS(Cart)= 0.03522429 RMS(Int)= 0.18395168 Iteration 3 RMS(Cart)= 0.00224815 RMS(Int)= 0.17163443 Iteration 4 RMS(Cart)= 0.00099414 RMS(Int)= 0.15877151 Iteration 5 RMS(Cart)= 0.00116708 RMS(Int)= 0.14595699 Iteration 6 RMS(Cart)= 0.00137166 RMS(Int)= 0.13280256 Iteration 7 RMS(Cart)= 0.00146592 RMS(Int)= 0.12033365 Iteration 8 RMS(Cart)= 0.00133768 RMS(Int)= 0.11086261 Iteration 9 RMS(Cart)= 0.00056425 RMS(Int)= 0.10786948 Iteration 10 RMS(Cart)= 0.00029692 RMS(Int)= 0.10638052 Iteration 11 RMS(Cart)= 0.00024063 RMS(Int)= 0.10516686 Iteration 12 RMS(Cart)= 0.00021798 RMS(Int)= 0.10405023 Iteration 13 RMS(Cart)= 0.00020572 RMS(Int)= 0.10297594 Iteration 14 RMS(Cart)= 0.00019787 RMS(Int)= 0.10191979 Iteration 15 RMS(Cart)= 0.00019228 RMS(Int)= 0.10086813 Iteration 16 RMS(Cart)= 0.00018797 RMS(Int)= 0.09981127 Iteration 17 RMS(Cart)= 0.00018447 RMS(Int)= 0.09874059 Iteration 18 RMS(Cart)= 0.00018153 RMS(Int)= 0.09764624 Iteration 19 RMS(Cart)= 0.00017902 RMS(Int)= 0.09651426 Iteration 20 RMS(Cart)= 0.00017692 RMS(Int)= 0.09532029 Iteration 21 RMS(Cart)= 0.00017531 RMS(Int)= 0.09401086 Iteration 22 RMS(Cart)= 0.00017450 RMS(Int)= 0.09241660 Iteration 23 RMS(Cart)= 0.00017564 RMS(Int)= 0.08896110 Iteration 24 RMS(Cart)= 0.00018972 RMS(Int)= 0.13652907 Iteration 25 RMS(Cart)= 0.00079786 RMS(Int)= 0.13442576 Iteration 26 RMS(Cart)= 0.00026843 RMS(Int)= 0.12104499 Iteration 27 RMS(Cart)= 0.00014747 RMS(Int)= 0.11988266 Iteration 28 RMS(Cart)= 0.00015095 RMS(Int)= 0.11861264 Iteration 29 RMS(Cart)= 0.00015576 RMS(Int)= 0.11707093 Iteration 30 RMS(Cart)= 0.00016358 RMS(Int)= 0.11372075 Iteration 31 RMS(Cart)= 0.00019150 RMS(Int)= 0.11178199 Iteration 32 RMS(Cart)= 0.00044213 RMS(Int)= 0.10838363 Iteration 33 RMS(Cart)= 0.00005910 RMS(Int)= 0.10680478 Iteration 34 RMS(Cart)= 0.00005567 RMS(Int)= 0.10569661 Iteration 35 RMS(Cart)= 0.00006216 RMS(Int)= 0.10459611 Iteration 36 RMS(Cart)= 0.00006894 RMS(Int)= 0.10345915 Iteration 37 RMS(Cart)= 0.00007588 RMS(Int)= 0.10223698 Iteration 38 RMS(Cart)= 0.00008316 RMS(Int)= 0.10080920 Iteration 39 RMS(Cart)= 0.00009183 RMS(Int)= 0.09844801 Iteration 40 RMS(Cart)= 0.00010844 RMS(Int)= 0.12641702 Iteration 41 RMS(Cart)= 0.00004662 RMS(Int)= 0.10929268 Iteration 42 RMS(Cart)= 0.00023505 RMS(Int)= 0.11662791 Iteration 43 RMS(Cart)= 0.00116085 RMS(Int)= 0.11417203 Iteration 44 RMS(Cart)= 0.00038887 RMS(Int)= 0.10158608 Iteration 45 RMS(Cart)= 0.00015569 RMS(Int)= 0.10051690 Iteration 46 RMS(Cart)= 0.00015489 RMS(Int)= 0.09942874 Iteration 47 RMS(Cart)= 0.00015446 RMS(Int)= 0.09830755 Iteration 48 RMS(Cart)= 0.00015433 RMS(Int)= 0.09713062 Iteration 49 RMS(Cart)= 0.00015459 RMS(Int)= 0.09585076 Iteration 50 RMS(Cart)= 0.00015551 RMS(Int)= 0.09432893 Iteration 51 RMS(Cart)= 0.00015808 RMS(Int)= 0.09158772 Iteration 52 RMS(Cart)= 0.00016960 RMS(Int)= 0.13353269 Iteration 53 RMS(Cart)= 0.00037397 RMS(Int)= 0.13068178 Iteration 54 RMS(Cart)= 0.00008454 RMS(Int)= 0.12727662 Iteration 55 RMS(Cart)= 0.00005857 RMS(Int)= 0.12616003 Iteration 56 RMS(Cart)= 0.00006608 RMS(Int)= 0.12497835 Iteration 57 RMS(Cart)= 0.00007435 RMS(Int)= 0.12363418 Iteration 58 RMS(Cart)= 0.00008431 RMS(Int)= 0.12167588 Iteration 59 RMS(Cart)= 0.00010093 RMS(Int)= 0.10185087 Iteration 60 RMS(Cart)= 0.00007279 RMS(Int)= 0.12354025 Iteration 61 RMS(Cart)= 0.00007820 RMS(Int)= 0.10115042 Iteration 62 RMS(Cart)= 0.00008020 RMS(Int)= 0.12417239 Iteration 63 RMS(Cart)= 0.00007131 RMS(Int)= 0.09993329 Iteration 64 RMS(Cart)= 0.00009154 RMS(Int)= 0.12570474 Iteration 65 RMS(Cart)= 0.00005582 RMS(Int)= 0.12076416 Iteration 66 RMS(Cart)= 0.00010743 RMS(Int)= 0.10506332 Iteration 67 RMS(Cart)= 0.00004415 RMS(Int)= 0.10333551 Iteration 68 RMS(Cart)= 0.00005925 RMS(Int)= 0.11749823 Iteration 69 RMS(Cart)= 0.00014465 RMS(Int)= 0.10838209 Iteration 70 RMS(Cart)= 0.00001334 RMS(Int)= 0.10713459 Iteration 71 RMS(Cart)= 0.00002404 RMS(Int)= 0.10596952 Iteration 72 RMS(Cart)= 0.00003480 RMS(Int)= 0.10453867 Iteration 73 RMS(Cart)= 0.00004761 RMS(Int)= 0.10077584 Iteration 74 RMS(Cart)= 0.00008282 RMS(Int)= 0.12496788 Iteration 75 RMS(Cart)= 0.00006371 RMS(Int)= 0.10907257 Iteration 76 RMS(Cart)= 0.00023784 RMS(Int)= 0.11684299 Iteration 77 RMS(Cart)= 0.00119968 RMS(Int)= 0.11443060 Iteration 78 RMS(Cart)= 0.00039693 RMS(Int)= 0.10171224 Iteration 79 RMS(Cart)= 0.00015750 RMS(Int)= 0.10064572 Iteration 80 RMS(Cart)= 0.00015648 RMS(Int)= 0.09956240 Iteration 81 RMS(Cart)= 0.00015589 RMS(Int)= 0.09844920 Iteration 82 RMS(Cart)= 0.00015557 RMS(Int)= 0.09728603 Iteration 83 RMS(Cart)= 0.00015563 RMS(Int)= 0.09603316 Iteration 84 RMS(Cart)= 0.00015627 RMS(Int)= 0.09458363 Iteration 85 RMS(Cart)= 0.00015823 RMS(Int)= 0.09237587 Iteration 86 RMS(Cart)= 0.00016571 RMS(Int)= 0.13152554 Iteration 87 RMS(Cart)= 0.00012931 RMS(Int)= 0.12634655 Iteration 88 RMS(Cart)= 0.00005324 RMS(Int)= 0.12484903 Iteration 89 RMS(Cart)= 0.00006601 RMS(Int)= 0.12043428 Iteration 90 RMS(Cart)= 0.00011141 RMS(Int)= 0.10534773 Iteration 91 RMS(Cart)= 0.00004116 RMS(Int)= 0.10371216 Iteration 92 RMS(Cart)= 0.00005558 RMS(Int)= 0.10456416 Iteration 93 RMS(Cart)= 0.00028168 RMS(Int)= 0.12135697 Iteration 94 RMS(Cart)= 0.00188593 RMS(Int)= 0.11939080 Iteration 95 RMS(Cart)= 0.00059443 RMS(Int)= 0.10598815 Iteration 96 RMS(Cart)= 0.00019681 RMS(Int)= 0.10482868 Iteration 97 RMS(Cart)= 0.00018422 RMS(Int)= 0.10373528 Iteration 98 RMS(Cart)= 0.00017742 RMS(Int)= 0.10266938 Iteration 99 RMS(Cart)= 0.00017317 RMS(Int)= 0.10161232 Iteration100 RMS(Cart)= 0.00017026 RMS(Int)= 0.10055219 New curvilinear step not converged. ITry= 1 IFail=1 DXMaxC= 2.15D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 3.11D+00 SP=-1.62D-02. ITry= 2 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 3.10D+00 SP=-7.51D-02. ITry= 3 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 3.10D+00 SP=-1.42D-01. ITry= 4 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 3.10D+00 SP=-2.19D-01. ITry= 5 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 3.10D+00 SP=-3.11D-01. ITry= 6 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 3.10D+00 SP=-4.24D-01. ITry= 7 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 3.11D+00 SP=-5.65D-01. ITry= 8 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 3.12D+00 SP=-5.89D-01. ITry= 9 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 3.13D+00 SP=-6.10D-01. ITry=10 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F RedQX1 iteration 1 Try 1 RMS(Cart)= 0.00836328 RMS(Int)= 0.27504097 XScale= 0.34168305 RedQX1 iteration 2 Try 1 RMS(Cart)= 0.00167266 RMS(Int)= 0.27842496 XScale= 0.33968100 RedQX1 iteration 3 Try 1 RMS(Cart)= 0.00033453 RMS(Int)= 0.27913241 XScale= 0.33921321 RedQX1 iteration 4 Try 1 RMS(Cart)= 0.00006691 RMS(Int)= 0.27927580 XScale= 0.33911596 RedQX1 iteration 5 Try 1 RMS(Cart)= 0.00001338 RMS(Int)= 0.18667951 XScale= 0.33912458 RedQX1 iteration 6 Try 1 RMS(Cart)= 0.00000268 RMS(Int)= 0.07628391 XScale=************ RedQX1 iteration 6 Try 2 RMS(Cart)= 0.00000268 RMS(Int)= 0.07627315 XScale=************ RedQX1 iteration 6 Try 3 RMS(Cart)= 0.00000268 RMS(Int)= 0.18646357 XScale= 0.33947211 RedQX1 iteration 7 Try 1 RMS(Cart)= 0.00000268 RMS(Int)= 0.18646323 XScale= 0.33947264 RedQX1 iteration 8 Try 1 RMS(Cart)= 0.00000054 RMS(Int)= 0.07626851 XScale=************ RedQX1 iteration 8 Try 2 RMS(Cart)= 0.00000054 RMS(Int)= 0.07626078 XScale=************ RedQX1 iteration 8 Try 3 RMS(Cart)= 0.00000054 RMS(Int)= 0.07624405 XScale=************ RedQX1 iteration 8 Try 4 RMS(Cart)= 0.00000054 RMS(Int)= 0.07617100 XScale=433.43727487 RedQX1 iteration 8 Try 5 RMS(Cart)= 0.00000054 RMS(Int)= 0.18646332 XScale= 0.33947250 RedQX1 iteration 9 Try 1 RMS(Cart)= 0.00000054 RMS(Int)= 0.18646329 XScale= 0.33947254 RedQX1 iteration 10 Try 1 RMS(Cart)= 0.00000011 RMS(Int)= 0.07610945 XScale=278.53225882 RedQX1 iteration 10 Try 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.07590343 XScale=126.48592882 RedQX1 iteration 10 Try 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.18350860 XScale= 0.34425121 RedQX1 iteration 11 Try 1 RMS(Cart)= 0.00000011 RMS(Int)= 0.18350850 XScale= 0.34425139 RedQX1 iteration 12 Try 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.07578624 XScale= 96.42625075 TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26552 -0.00030 0.00000 -0.00569 0.00000 2.26552 R2 2.25664 0.00023 0.00000 0.00329 0.00000 2.25664 R3 2.57945 -0.00066 0.00000 -0.01708 0.00000 2.57945 R4 2.86388 0.00010 0.00000 0.01914 0.00000 2.86389 R5 2.78891 0.00081 0.00000 0.01512 0.00000 2.78891 R6 2.65399 0.00249 0.00000 0.01383 0.00000 2.65399 R7 2.87549 -0.00016 0.00000 0.00261 0.00000 2.87549 R8 2.56325 0.00159 0.00000 0.00697 0.00000 2.56325 R9 2.02828 -0.00004 0.00000 0.00013 0.00000 2.02829 R10 2.04623 -0.00039 0.00000 -0.01077 0.00000 2.04623 R11 2.91680 0.00056 0.00000 0.00030 0.00000 2.91680 R12 2.90196 -0.00052 0.00000 -0.01157 0.00000 2.90196 R13 4.00174 -0.00030 0.00000 0.00566 0.00000 4.00174 R14 2.65983 -0.00081 0.00000 -0.00966 0.00000 2.65983 R15 2.05145 0.00072 0.00000 0.01433 0.00000 2.05145 R16 2.83835 0.00052 0.00000 0.00115 0.00000 2.83835 R17 5.03206 0.00109 0.00000 -0.03574 -0.00001 5.03206 R18 3.20168 0.00163 0.00000 -0.04865 -0.00001 3.20167 R19 2.02516 -0.00003 0.00000 -0.00031 0.00000 2.02516 R20 3.85101 0.00122 0.00000 -0.01678 0.00000 3.85101 R21 4.97271 -0.00141 0.00000 -0.11964 -0.00002 4.97269 R22 2.04632 0.00002 0.00000 -0.00452 0.00000 2.04632 R23 2.05893 0.00006 0.00000 0.00212 0.00000 2.05893 R24 2.92295 0.00036 0.00000 0.00546 0.00000 2.92295 R25 2.04174 -0.00007 0.00000 0.00054 0.00000 2.04174 R26 2.05019 -0.00006 0.00000 -0.00109 0.00000 2.05019 R27 2.11260 -0.00112 0.00000 -0.04378 -0.00001 2.11259 R28 2.82605 -0.00003 0.00000 -0.01146 0.00000 2.82604 R29 2.02445 0.00048 0.00000 -0.00265 0.00000 2.02445 A1 2.18666 -0.00002 0.00000 0.00223 0.00000 2.18666 A2 2.26167 -0.00046 0.00000 -0.01974 0.00000 2.26167 A3 1.83470 0.00048 0.00000 0.01702 0.00000 1.83470 A4 2.06680 0.00009 0.00000 -0.00144 0.00000 2.06680 A5 2.41090 0.00008 0.00000 0.01601 0.00000 2.41091 A6 1.80093 -0.00010 0.00000 -0.01236 0.00000 1.80093 A7 1.94390 0.00005 0.00000 -0.00126 0.00000 1.94390 A8 2.08219 0.00035 0.00000 0.00373 0.00000 2.08219 A9 2.09267 -0.00027 0.00000 -0.00355 0.00000 2.09267 A10 2.09984 -0.00004 0.00000 0.00175 0.00000 2.09984 A11 1.95385 -0.00007 0.00000 -0.02738 -0.00001 1.95384 A12 1.86041 -0.00002 0.00000 0.00871 0.00000 1.86041 A13 1.74750 -0.00002 0.00000 0.01758 0.00000 1.74751 A14 1.29107 0.00039 0.00000 0.06224 0.00001 1.29108 A15 1.92062 0.00014 0.00000 0.02398 0.00000 1.92062 A16 1.93372 -0.00042 0.00000 -0.01305 0.00000 1.93371 A17 2.04025 0.00038 0.00000 -0.01254 0.00000 2.04025 A18 2.44632 0.00028 0.00000 0.02681 0.00000 2.44632 A19 2.11940 0.00141 0.00000 0.01415 0.00000 2.11940 A20 2.10880 0.00038 0.00000 0.01218 0.00000 2.10880 A21 1.68332 -0.00006 0.00000 0.00347 0.00000 1.68332 A22 1.80370 -0.00010 0.00000 0.01512 0.00000 1.80370 A23 2.04275 -0.00179 0.00000 -0.02956 -0.00001 2.04274 A24 1.81495 0.00016 0.00000 0.00365 0.00000 1.81495 A25 1.35070 -0.00034 0.00000 0.00991 0.00000 1.35070 A26 1.44594 0.00013 0.00000 -0.01113 0.00000 1.44594 A27 2.07863 -0.00050 0.00000 -0.01087 0.00000 2.07863 A28 2.11165 0.00025 0.00000 0.00453 0.00000 2.11165 A29 2.08720 0.00026 0.00000 0.00809 0.00000 2.08721 A30 1.89852 -0.00010 0.00000 -0.00646 0.00000 1.89852 A31 1.86491 -0.00003 0.00000 0.00622 0.00000 1.86491 A32 1.96986 0.00008 0.00000 -0.00617 0.00000 1.96986 A33 1.88002 -0.00003 0.00000 -0.00261 0.00000 1.88002 A34 1.91199 0.00001 0.00000 0.00746 0.00000 1.91199 A35 1.93577 0.00006 0.00000 0.00141 0.00000 1.93577 A36 1.96397 -0.00002 0.00000 0.01030 0.00000 1.96398 A37 1.93352 -0.00036 0.00000 -0.01114 0.00000 1.93352 A38 1.86438 0.00040 0.00000 0.00495 0.00000 1.86438 A39 1.91425 0.00018 0.00000 -0.00650 0.00000 1.91425 A40 1.90581 -0.00030 0.00000 -0.00221 0.00000 1.90581 A41 1.87924 0.00010 0.00000 0.00487 0.00000 1.87924 A42 2.12498 -0.00020 0.00000 -0.01997 0.00000 2.12498 A43 1.81669 -0.00068 0.00000 -0.02047 0.00000 1.81669 A44 1.73833 0.00055 0.00000 -0.01610 0.00000 1.73833 A45 1.82888 0.00064 0.00000 0.03161 0.00001 1.82889 A46 2.04842 -0.00077 0.00000 -0.02291 0.00000 2.04841 A47 3.55502 -0.00013 0.00000 -0.03657 -0.00001 3.55502 A48 1.94677 0.00055 0.00000 0.04996 0.00001 1.94678 A49 0.77702 -0.00027 0.00000 -0.01352 0.00000 0.77702 A50 0.94150 -0.00013 0.00000 0.03096 0.00001 0.94151 A51 2.63898 0.00059 0.00000 0.04360 0.00001 2.63899 A52 1.87488 -0.00054 0.00000 0.02303 0.00000 1.87489 A53 2.31862 -0.00051 0.00000 0.04713 0.00001 2.31863 A54 1.57903 0.00039 0.00000 0.02599 0.00000 1.57904 A55 0.34564 0.00090 0.00000 -0.01483 0.00000 0.34564 A56 4.19350 -0.00106 0.00000 0.07016 0.00001 4.19352 A57 2.41717 0.00022 0.00000 0.16362 0.00003 2.41720 A58 2.58005 -0.00139 0.00000 0.02082 0.00000 2.58005 A59 3.14158 -0.00214 0.00000 0.04380 0.00001 3.14159 D1 -2.86171 -0.00006 0.00000 -0.02266 0.00000 -2.86172 D2 0.29763 0.00000 0.00000 0.00437 0.00000 0.29763 D3 0.32814 0.00079 0.00000 0.09862 0.00002 0.32816 D4 -1.72605 0.00064 0.00000 0.08591 0.00002 -1.72603 D5 2.61037 0.00009 0.00000 0.03596 0.00001 2.61037 D6 -2.83225 0.00074 0.00000 0.07033 0.00001 -2.83224 D7 1.39675 0.00058 0.00000 0.05763 0.00001 1.39676 D8 -0.55002 0.00003 0.00000 0.00767 0.00000 -0.55002 D9 -3.12237 0.00017 0.00000 0.00602 0.00000 -3.12237 D10 0.10335 -0.00043 0.00000 -0.01526 0.00000 0.10335 D11 0.58041 -0.00073 0.00000 -0.21527 -0.00004 0.58037 D12 2.78079 0.00001 0.00000 -0.01351 0.00000 2.78079 D13 0.36362 -0.00022 0.00000 -0.17712 -0.00003 0.36359 D14 -2.67215 0.00007 0.00000 -0.18924 -0.00003 -2.67219 D15 -0.47177 0.00080 0.00000 0.01253 0.00000 -0.47177 D16 -2.88894 0.00058 0.00000 -0.15109 -0.00003 -2.88897 D17 2.95144 -0.00002 0.00000 0.01150 0.00000 2.95144 D18 0.85052 -0.00014 0.00000 -0.00755 0.00000 0.85052 D19 -1.28210 -0.00055 0.00000 -0.00518 0.00000 -1.28210 D20 -1.56539 -0.00049 0.00000 -0.04260 -0.00001 -1.56540 D21 -0.32928 0.00030 0.00000 0.02737 0.00001 -0.32927 D22 -2.43020 0.00018 0.00000 0.00832 0.00000 -2.43020 D23 1.72036 -0.00023 0.00000 0.01069 0.00000 1.72036 D24 1.43707 -0.00017 0.00000 -0.02672 0.00000 1.43707 D25 -0.13860 -0.00008 0.00000 -0.00287 0.00000 -0.13860 D26 2.88791 0.00007 0.00000 0.01525 0.00000 2.88791 D27 -3.14048 -0.00038 0.00000 -0.01838 0.00000 -3.14049 D28 -0.11397 -0.00023 0.00000 -0.00027 0.00000 -0.11397 D29 -0.96772 0.00043 0.00000 0.03504 0.00001 -0.96771 D30 -3.11770 0.00048 0.00000 0.04433 0.00001 -3.11769 D31 1.12350 0.00032 0.00000 0.04157 0.00001 1.12351 D32 -3.08988 0.00045 0.00000 0.04906 0.00001 -3.08987 D33 1.04333 0.00050 0.00000 0.05835 0.00001 1.04334 D34 -0.99866 0.00034 0.00000 0.05559 0.00001 -0.99865 D35 0.96796 0.00059 0.00000 0.05601 0.00001 0.96797 D36 -1.18202 0.00064 0.00000 0.06530 0.00001 -1.18200 D37 3.05918 0.00048 0.00000 0.06254 0.00001 3.05919 D38 0.51042 0.00107 0.00000 0.14819 0.00003 0.51044 D39 -1.63956 0.00112 0.00000 0.15748 0.00003 -1.63953 D40 2.60163 0.00096 0.00000 0.15472 0.00003 2.60166 D41 -2.60242 0.00017 0.00000 -0.09631 -0.00002 -2.60244 D42 -0.55426 -0.00033 0.00000 -0.10948 -0.00002 -0.55428 D43 1.53817 0.00035 0.00000 -0.02657 0.00000 1.53816 D44 -0.53788 -0.00009 0.00000 -0.12369 -0.00002 -0.53790 D45 1.51028 -0.00059 0.00000 -0.13686 -0.00003 1.51025 D46 -2.68047 0.00009 0.00000 -0.05395 -0.00001 -2.68048 D47 1.68106 0.00004 0.00000 -0.11264 -0.00002 1.68104 D48 -2.55396 -0.00046 0.00000 -0.12581 -0.00002 -2.55398 D49 -0.46153 0.00022 0.00000 -0.04290 -0.00001 -0.46154 D50 2.57225 -0.00027 0.00000 -0.09975 -0.00002 2.57224 D51 0.88168 -0.00065 0.00000 -0.18252 -0.00003 0.88165 D52 2.82775 0.00022 0.00000 0.00700 0.00000 2.82775 D53 -0.20040 0.00007 0.00000 -0.01063 0.00000 -0.20040 D54 -0.48632 0.00001 0.00000 -0.01844 0.00000 -0.48633 D55 2.76871 -0.00014 0.00000 -0.03608 -0.00001 2.76870 D56 0.89492 -0.00043 0.00000 -0.00486 0.00000 0.89491 D57 -2.13324 -0.00057 0.00000 -0.02250 0.00000 -2.13324 D58 1.07698 0.00019 0.00000 -0.01982 0.00000 1.07697 D59 -1.95117 0.00004 0.00000 -0.03746 -0.00001 -1.95118 D60 2.42504 0.00022 0.00000 0.04735 0.00001 2.42505 D61 -1.83305 0.00012 0.00000 0.04432 0.00001 -1.83304 D62 0.29926 0.00023 0.00000 0.04652 0.00001 0.29927 D63 -0.88172 0.00032 0.00000 0.02696 0.00000 -0.88171 D64 1.14338 0.00021 0.00000 0.02393 0.00000 1.14338 D65 -3.00750 0.00032 0.00000 0.02613 0.00000 -3.00749 D66 0.85375 0.00059 0.00000 0.04005 0.00001 0.85376 D67 2.87884 0.00048 0.00000 0.03702 0.00001 2.87885 D68 -1.27203 0.00059 0.00000 0.03922 0.00001 -1.27203 D69 0.65698 0.00027 0.00000 0.03634 0.00001 0.65698 D70 2.68207 0.00016 0.00000 0.03331 0.00001 2.68208 D71 -1.46880 0.00027 0.00000 0.03551 0.00001 -1.46880 D72 1.69193 0.00062 0.00000 0.17561 0.00003 1.69196 D73 -0.56892 0.00018 0.00000 -0.01096 0.00000 -0.56892 D74 2.17608 -0.00167 0.00000 0.08318 0.00002 2.17610 D75 -0.48416 -0.00093 0.00000 0.15793 0.00003 -0.48414 D76 -2.74501 -0.00136 0.00000 -0.02864 -0.00001 -2.74502 D77 -0.00001 -0.00321 0.00000 0.06550 0.00001 0.00000 D78 -2.49322 0.00102 0.00000 0.18743 0.00003 -2.49319 D79 1.52911 0.00058 0.00000 0.00086 0.00000 1.52911 D80 -2.00907 -0.00126 0.00000 0.09500 0.00002 -2.00905 D81 -0.99694 -0.00176 0.00000 0.08409 0.00002 -0.99693 D82 1.09861 -0.00134 0.00000 0.09425 0.00002 1.09862 D83 0.44862 -0.00024 0.00000 -0.04993 -0.00001 0.44861 D84 2.60933 -0.00059 0.00000 -0.06185 -0.00001 2.60932 D85 -1.61842 -0.00054 0.00000 -0.06104 -0.00001 -1.61843 D86 -1.66955 -0.00017 0.00000 -0.04283 -0.00001 -1.66956 D87 0.49116 -0.00052 0.00000 -0.05475 -0.00001 0.49115 D88 2.54660 -0.00047 0.00000 -0.05394 -0.00001 2.54659 D89 2.54061 -0.00018 0.00000 -0.04517 -0.00001 2.54060 D90 -1.58186 -0.00053 0.00000 -0.05709 -0.00001 -1.58187 D91 0.47357 -0.00047 0.00000 -0.05628 -0.00001 0.47356 D92 2.24901 -0.00027 0.00000 -0.01742 0.00000 2.24901 D93 1.75408 -0.00043 0.00000 -0.01360 0.00000 1.75408 D94 0.63589 -0.00080 0.00000 -0.01619 0.00000 0.63588 D95 -2.90566 -0.00012 0.00000 0.07939 0.00001 -2.90564 D96 2.96612 -0.00115 0.00000 -0.07362 -0.00001 2.96611 D97 -0.57542 -0.00047 0.00000 0.02196 0.00000 -0.57542 D98 -2.78975 0.00019 0.00000 0.08589 0.00002 -2.78973 D99 -3.01911 0.00167 0.00000 0.07999 0.00001 -3.01909 D100 2.61961 -0.00064 0.00000 -0.01257 0.00000 2.61961 D101 2.35089 -0.00063 0.00000 -0.00187 0.00000 2.35089 D102 -0.97473 0.00056 0.00000 0.02574 0.00000 -0.97473 D103 -1.43022 0.00138 0.00000 0.02180 0.00000 -1.43022 D104 -1.09037 0.00066 0.00000 0.03788 0.00001 -1.09037 D105 -1.54586 0.00148 0.00000 0.03395 0.00001 -1.54585 D106 2.83079 0.00189 0.00000 0.06789 0.00001 2.83080 D107 -2.56867 0.00000 0.00000 0.66965 0.01105 -2.55762 Item Value Threshold Converged? Maximum Force 0.003206 0.000450 NO RMS Force 0.000696 0.000300 NO Maximum Displacement 0.000039 0.001800 YES RMS Displacement 0.000008 0.001200 YES Predicted change in Energy=-3.514522D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.345659 1.234917 -0.897493 2 8 0 0.617818 5.599765 -0.224615 3 6 0 0.813457 4.458145 -0.515225 4 6 0 0.395955 2.155513 -0.698030 5 8 0 -0.156404 3.523532 -0.736707 6 6 0 4.402918 3.752865 -1.289493 7 6 0 3.457059 4.284429 -0.222629 8 6 0 4.284132 1.616911 -0.240034 9 6 0 4.710215 2.431817 -1.305631 10 1 0 4.717145 4.391989 -2.092488 11 1 0 5.176608 1.984211 -2.160384 12 1 0 4.246055 0.536077 -0.334035 13 1 0 3.441053 5.366869 -0.198927 14 6 0 4.076848 2.190677 1.132479 15 1 0 3.178255 1.761347 1.557692 16 1 0 4.919861 1.865565 1.741350 17 6 0 3.961458 3.733121 1.127944 18 1 0 3.319379 4.052310 1.936160 19 1 0 4.942453 4.164702 1.296550 20 6 0 2.123100 3.730778 -0.744401 21 1 0 2.235519 3.716624 -1.856580 22 6 0 1.727407 2.358748 -0.300089 23 1 0 2.595234 1.730727 -0.311785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.520282 0.000000 3 C 3.446575 1.194163 0.000000 4 C 1.198863 3.483707 2.347305 0.000000 5 O 2.302049 2.274291 1.364986 1.475830 0.000000 6 C 5.389129 4.344190 3.739136 4.353977 4.598433 7 C 4.920939 3.129122 2.665413 3.758810 3.728319 8 C 4.691817 5.413430 4.493766 3.951933 4.858009 9 C 5.211623 5.286985 4.462676 4.365589 5.019911 10 H 6.084991 4.663921 4.210810 5.061524 5.132626 11 H 5.714173 6.132047 5.278635 5.002247 5.730392 12 H 4.678643 6.230330 5.215187 4.192653 5.335605 13 H 5.648028 2.832942 2.798229 4.453599 4.077843 14 C 4.959117 5.042665 4.301867 4.111080 4.815681 15 H 4.327012 4.946302 4.142701 3.603448 4.414693 16 H 5.923420 6.026345 5.355012 5.147851 5.887112 17 C 5.375377 4.061244 3.624303 4.305327 4.525223 18 H 5.422158 3.789722 3.528971 4.368433 4.416434 19 H 6.431298 4.803729 4.518545 5.355916 5.526624 20 C 3.513906 2.455435 1.515503 2.338086 2.288919 21 H 3.706912 2.970940 2.090776 2.676435 2.648149 22 C 2.432590 3.426525 2.299795 1.404431 2.257455 23 H 3.039365 4.345944 3.264189 2.272985 3.311529 6 7 8 9 10 6 C 0.000000 7 C 1.521646 0.000000 8 C 2.382808 2.792849 0.000000 9 C 1.356415 2.485049 1.407521 0.000000 10 H 1.073322 2.257379 3.364542 2.112219 0.000000 11 H 2.117825 3.464498 2.149224 1.071670 2.452165 12 H 3.359350 3.832111 1.085582 2.180201 4.264053 13 H 2.172447 1.082818 3.843782 3.383799 2.482816 14 C 2.900465 2.569874 1.501988 2.530550 3.956788 15 H 3.684074 3.100519 2.115572 3.315878 4.755237 16 H 3.607650 3.442079 2.095677 3.106233 4.595892 17 C 2.457494 1.543505 2.540439 2.859426 3.372885 18 H 3.415928 2.175594 3.405546 3.881963 4.277750 19 H 2.673636 2.128059 3.047247 3.134992 3.404116 20 C 2.344180 1.535650 3.064781 2.948804 2.997267 21 H 2.240651 2.117630 3.349452 2.842252 2.582681 22 C 3.175034 2.589584 2.662851 3.148587 4.035505 23 H 2.883171 2.696681 1.694249 2.439754 3.841319 11 12 13 14 15 11 H 0.000000 12 H 2.509696 0.000000 13 H 4.278065 4.899269 0.000000 14 C 3.477794 2.217430 3.502153 0.000000 15 H 4.226958 2.494016 4.019274 1.082867 0.000000 16 H 3.911972 2.555147 4.267397 1.089537 1.754361 17 C 3.917701 3.526964 2.168073 1.546761 2.164714 18 H 4.950557 4.286772 2.510273 2.164565 2.326299 19 H 4.093869 4.038651 2.436362 2.161704 2.992775 20 C 3.792020 3.857649 2.170561 3.116363 3.208059 21 H 3.426888 4.059098 2.631432 3.827986 4.045876 22 C 3.936746 3.109159 3.463468 2.756877 2.431706 23 H 3.185132 2.037865 3.734927 2.119583 1.958518 16 17 18 19 20 16 H 0.000000 17 C 2.186908 0.000000 18 H 2.716864 1.080445 0.000000 19 H 2.341877 1.084915 1.748171 0.000000 20 C 4.180890 2.623974 2.952943 3.507495 0.000000 21 H 4.855636 3.447683 3.958827 4.179772 1.117935 22 C 3.821316 2.986497 3.225420 4.018363 1.495478 23 H 3.104421 2.819392 3.311706 3.744384 2.100065 21 22 23 21 H 0.000000 22 C 2.127127 0.000000 23 H 2.541569 1.071294 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.502658 2.213740 0.039804 2 8 0 -1.939895 -2.265041 -0.198455 3 6 0 -1.660426 -1.128343 0.037848 4 6 0 -1.845818 1.211408 0.005672 5 8 0 -2.543581 -0.087840 0.061847 6 6 0 1.855782 -0.719088 1.241980 7 6 0 1.002019 -1.240215 0.095279 8 6 0 2.104289 1.325392 0.043599 9 6 0 2.299853 0.562175 1.209948 10 1 0 1.993681 -1.318382 2.121669 11 1 0 2.698936 1.029931 2.087680 12 1 0 2.171883 2.408772 0.058003 13 1 0 0.871949 -2.314126 0.143138 14 6 0 2.013143 0.664751 -1.302214 15 1 0 1.228125 1.144335 -1.873482 16 1 0 2.957281 0.854510 -1.811809 17 6 0 1.731628 -0.853299 -1.208704 18 1 0 1.167314 -1.172597 -2.072972 19 1 0 2.673523 -1.391681 -1.213065 20 6 0 -0.319751 -0.517194 0.392582 21 1 0 -0.349513 -0.423473 1.506185 22 6 0 -0.504365 0.846277 -0.193352 23 1 0 0.417765 1.384652 -0.106745 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2912711 0.6899888 0.5482249 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 798.1271113652 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 4.35D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\final project\Dielsalder_react_prod_ENDO_Qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000001 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.508039316 A.U. after 5 cycles NFock= 5 Conv=0.62D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000382349 0.000212521 -0.000632115 2 8 0.000124615 0.000470610 -0.000819245 3 6 -0.000343006 -0.000632068 0.000939935 4 6 -0.003605883 -0.001423080 0.003620674 5 8 0.000319219 0.001274985 -0.000031457 6 6 -0.001821193 0.000687670 -0.000164724 7 6 0.001717242 -0.001797432 -0.000388800 8 6 0.002945925 0.001634878 0.002007073 9 6 0.000547499 -0.002652277 -0.000188154 10 1 0.000254454 0.000143793 0.000263450 11 1 0.000220224 0.000033704 0.000143517 12 1 0.006895735 0.007552504 -0.001060334 13 1 -0.000037343 -0.001215011 -0.001837589 14 6 0.000577472 -0.000231864 0.000229329 15 1 0.000627334 -0.000564475 0.000809959 16 1 0.000655301 0.000370794 -0.000595822 17 6 -0.000520999 0.001648446 0.001168026 18 1 -0.001570157 -0.001102899 -0.000908177 19 1 -0.000542502 0.000544649 0.001388671 20 6 0.000502942 -0.001069146 -0.002998839 21 1 -0.001470633 0.004023463 0.003343871 22 6 0.015514782 0.018606749 -0.005050950 23 1 -0.021373379 -0.026516514 0.000761700 ------------------------------------------------------------------- Cartesian Forces: Max 0.026516514 RMS 0.005388456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003160808 RMS 0.000688454 Search for a saddle point. Step number 55 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 52 54 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00898 -0.00060 0.00050 0.00170 0.01040 Eigenvalues --- 0.01331 0.01388 0.01497 0.01831 0.01983 Eigenvalues --- 0.02295 0.02393 0.02632 0.03186 0.03301 Eigenvalues --- 0.03484 0.03573 0.03973 0.04090 0.04157 Eigenvalues --- 0.04237 0.04493 0.04886 0.05323 0.06013 Eigenvalues --- 0.06694 0.07723 0.08005 0.08094 0.08810 Eigenvalues --- 0.10145 0.12012 0.12280 0.12366 0.13066 Eigenvalues --- 0.13408 0.14517 0.15927 0.16474 0.17738 Eigenvalues --- 0.21074 0.21641 0.22783 0.23985 0.24349 Eigenvalues --- 0.24760 0.24979 0.27174 0.27891 0.29173 Eigenvalues --- 0.29642 0.30027 0.30667 0.30797 0.31679 Eigenvalues --- 0.33388 0.34585 0.35594 0.35645 0.43694 Eigenvalues --- 0.55642 0.85522 0.868951000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D107 D77 D80 D82 D81 1 0.73974 0.23811 0.20803 0.20803 0.20521 D74 A59 D106 R18 D16 1 0.20078 0.15356 -0.15068 -0.14934 -0.11310 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00094 -0.00452 -0.00360 -0.00898 2 R2 -0.00119 -0.00157 0.00377 -0.00060 3 R3 0.00099 0.00724 -0.00102 0.00050 4 R4 0.00864 0.01270 0.00007 0.00170 5 R5 0.01187 -0.01216 0.00042 0.01040 6 R6 0.00215 0.01457 0.00132 0.01331 7 R7 0.00702 0.01224 -0.00166 0.01388 8 R8 -0.01115 0.00192 0.00089 0.01497 9 R9 -0.00102 -0.00052 0.00187 0.01831 10 R10 -0.03049 -0.01274 0.00013 0.01983 11 R11 0.00722 0.01046 -0.00184 0.02295 12 R12 -0.11596 -0.00997 -0.00082 0.02393 13 R13 -0.20839 -0.00526 0.00083 0.02632 14 R14 -0.02316 0.01302 -0.00046 0.03186 15 R15 0.00518 0.02375 -0.00068 0.03301 16 R16 -0.03745 -0.00378 0.00182 0.03484 17 R17 -0.14318 -0.02989 0.00175 0.03573 18 R18 -0.15845 -0.14934 0.00064 0.03973 19 R19 -0.00111 0.00030 -0.00071 0.04090 20 R20 -0.20227 -0.03873 0.00315 0.04157 21 R21 -0.08526 -0.06501 -0.00087 0.04237 22 R22 -0.00186 0.00090 -0.00091 0.04493 23 R23 -0.00153 -0.00206 0.00189 0.04886 24 R24 -0.02884 0.00081 0.00002 0.05323 25 R25 -0.00199 0.00087 0.00098 0.06013 26 R26 -0.00177 0.00010 0.00048 0.06694 27 R27 0.04167 -0.04717 0.00013 0.07723 28 R28 0.01435 -0.00540 0.00035 0.08005 29 R29 0.01564 0.06065 0.00067 0.08094 30 A1 0.00167 -0.00489 -0.00047 0.08810 31 A2 -0.00634 0.00304 -0.00092 0.10145 32 A3 0.00512 0.00130 -0.00087 0.12012 33 A4 0.00046 0.01211 -0.00007 0.12280 34 A5 -0.00207 0.00393 0.00018 0.12366 35 A6 0.00401 -0.01633 -0.00025 0.13066 36 A7 -0.00287 0.00411 0.00043 0.13408 37 A8 -0.00128 -0.00686 0.00091 0.14517 38 A9 0.00286 0.00010 -0.00205 0.15927 39 A10 -0.00204 0.00837 -0.00065 0.16474 40 A11 -0.02184 -0.01020 0.00042 0.17738 41 A12 -0.01129 -0.01117 0.00161 0.21074 42 A13 0.12476 0.00897 0.00085 0.21641 43 A14 0.06768 0.03370 0.00070 0.22783 44 A15 0.00368 0.01450 -0.00096 0.23985 45 A16 0.06265 -0.01244 0.00029 0.24349 46 A17 -0.15177 0.00829 0.00032 0.24760 47 A18 -0.10483 0.01156 0.00042 0.24979 48 A19 -0.00026 -0.04251 0.00176 0.27174 49 A20 0.04937 0.00792 0.00156 0.27891 50 A21 0.12106 0.00453 -0.00101 0.29173 51 A22 0.14406 0.02860 0.00026 0.29642 52 A23 -0.04688 0.02759 0.00020 0.30027 53 A24 -0.03214 0.02161 0.00003 0.30667 54 A25 -0.10898 0.02488 0.00027 0.30797 55 A26 -0.12876 -0.02532 -0.00113 0.31679 56 A27 -0.02368 -0.00491 0.00151 0.33388 57 A28 0.01015 0.00227 -0.00016 0.34585 58 A29 0.01242 0.00337 -0.00004 0.35594 59 A30 0.02666 -0.00003 -0.00011 0.35645 60 A31 -0.00876 0.02203 0.00074 0.43694 61 A32 -0.02972 -0.01885 0.00134 0.55642 62 A33 -0.00501 -0.00307 0.00001 0.85522 63 A34 -0.00318 -0.01071 0.00023 0.86895 64 A35 0.02115 0.01174 0.000001000.00000 65 A36 0.00325 0.01019 0.000001000.00000 66 A37 -0.01687 0.00117 0.000001000.00000 67 A38 0.01586 -0.00699 0.000001000.00000 68 A39 -0.00022 -0.00007 0.000001000.00000 69 A40 -0.00143 -0.00655 0.000001000.00000 70 A41 -0.00018 0.00160 0.000001000.00000 71 A42 0.09026 0.01070 0.000001000.00000 72 A43 -0.03060 -0.02139 0.000001000.00000 73 A44 -0.00113 -0.02217 0.000001000.00000 74 A45 -0.09342 0.02494 0.000001000.00000 75 A46 0.05809 0.00288 0.000001000.00000 76 A47 -0.03173 -0.04356 0.000001000.00000 77 A48 -0.05424 -0.01254 0.000001000.00000 78 A49 0.03616 -0.00856 0.000001000.00000 79 A50 0.02180 0.00702 0.000001000.00000 80 A51 -0.07444 -0.01502 0.000001000.00000 81 A52 0.00044 0.00955 0.000001000.00000 82 A53 -0.04160 0.06680 0.000001000.00000 83 A54 -0.02340 0.00805 0.000001000.00000 84 A55 -0.00497 -0.06382 0.000001000.00000 85 A56 -0.04116 0.07635 0.000001000.00000 86 A57 -0.09443 0.07790 0.000001000.00000 87 A58 -0.00455 0.08589 0.000001000.00000 88 A59 0.04794 0.15356 0.000001000.00000 89 D1 0.02445 -0.02688 0.000001000.00000 90 D2 0.00002 0.00349 0.000001000.00000 91 D3 -0.16979 0.02368 0.000001000.00000 92 D4 -0.07558 0.00192 0.000001000.00000 93 D5 -0.02133 0.01445 0.000001000.00000 94 D6 -0.14379 -0.00860 0.000001000.00000 95 D7 -0.04958 -0.03036 0.000001000.00000 96 D8 0.00467 -0.01783 0.000001000.00000 97 D9 0.01834 0.01356 0.000001000.00000 98 D10 -0.00356 0.01614 0.000001000.00000 99 D11 0.16745 -0.05165 0.000001000.00000 100 D12 -0.02202 -0.03202 0.000001000.00000 101 D13 0.07241 -0.10992 0.000001000.00000 102 D14 0.19667 -0.05483 0.000001000.00000 103 D15 0.00720 -0.03520 0.000001000.00000 104 D16 0.10164 -0.11310 0.000001000.00000 105 D17 -0.02287 0.00879 0.000001000.00000 106 D18 -0.00743 0.00413 0.000001000.00000 107 D19 0.10865 -0.00484 0.000001000.00000 108 D20 0.09286 -0.01329 0.000001000.00000 109 D21 -0.02677 0.02251 0.000001000.00000 110 D22 -0.01133 0.01786 0.000001000.00000 111 D23 0.10475 0.00889 0.000001000.00000 112 D24 0.08896 0.00043 0.000001000.00000 113 D25 0.00517 0.01001 0.000001000.00000 114 D26 -0.00524 0.01751 0.000001000.00000 115 D27 0.00869 -0.00310 0.000001000.00000 116 D28 -0.00173 0.00441 0.000001000.00000 117 D29 -0.03136 -0.01950 0.000001000.00000 118 D30 -0.02089 -0.02767 0.000001000.00000 119 D31 -0.02088 -0.02614 0.000001000.00000 120 D32 -0.00015 -0.00866 0.000001000.00000 121 D33 0.01032 -0.01682 0.000001000.00000 122 D34 0.01033 -0.01530 0.000001000.00000 123 D35 0.03722 -0.01153 0.000001000.00000 124 D36 0.04770 -0.01970 0.000001000.00000 125 D37 0.04770 -0.01817 0.000001000.00000 126 D38 0.04207 0.02252 0.000001000.00000 127 D39 0.05255 0.01436 0.000001000.00000 128 D40 0.05255 0.01588 0.000001000.00000 129 D41 0.07689 -0.04002 0.000001000.00000 130 D42 0.01411 -0.04105 0.000001000.00000 131 D43 -0.07496 -0.01953 0.000001000.00000 132 D44 0.14319 -0.05203 0.000001000.00000 133 D45 0.08042 -0.05306 0.000001000.00000 134 D46 -0.00865 -0.03154 0.000001000.00000 135 D47 0.07567 -0.03590 0.000001000.00000 136 D48 0.01289 -0.03692 0.000001000.00000 137 D49 -0.07618 -0.01540 0.000001000.00000 138 D50 0.04129 -0.03522 0.000001000.00000 139 D51 -0.03558 -0.05556 0.000001000.00000 140 D52 -0.01154 0.01347 0.000001000.00000 141 D53 -0.00116 0.00613 0.000001000.00000 142 D54 -0.00048 -0.03278 0.000001000.00000 143 D55 0.00990 -0.04012 0.000001000.00000 144 D56 -0.05642 -0.00115 0.000001000.00000 145 D57 -0.04604 -0.00848 0.000001000.00000 146 D58 -0.05618 -0.04400 0.000001000.00000 147 D59 -0.04580 -0.05134 0.000001000.00000 148 D60 -0.03239 -0.00170 0.000001000.00000 149 D61 -0.02945 0.00629 0.000001000.00000 150 D62 -0.02753 0.02441 0.000001000.00000 151 D63 -0.01784 -0.05264 0.000001000.00000 152 D64 -0.01490 -0.04465 0.000001000.00000 153 D65 -0.01298 -0.02653 0.000001000.00000 154 D66 -0.09989 -0.02015 0.000001000.00000 155 D67 -0.09695 -0.01216 0.000001000.00000 156 D68 -0.09504 0.00596 0.000001000.00000 157 D69 -0.12460 -0.02016 0.000001000.00000 158 D70 -0.12166 -0.01217 0.000001000.00000 159 D71 -0.11975 0.00595 0.000001000.00000 160 D72 -0.14423 0.00103 0.000001000.00000 161 D73 0.02259 -0.01985 0.000001000.00000 162 D74 0.11024 0.20078 0.000001000.00000 163 D75 -0.18013 0.03836 0.000001000.00000 164 D76 -0.01332 0.01748 0.000001000.00000 165 D77 0.07433 0.23811 0.000001000.00000 166 D78 -0.11706 0.00828 0.000001000.00000 167 D79 0.04975 -0.01260 0.000001000.00000 168 D80 0.13740 0.20803 0.000001000.00000 169 D81 0.08630 0.20521 0.000001000.00000 170 D82 0.11000 0.20803 0.000001000.00000 171 D83 0.04979 0.00329 0.000001000.00000 172 D84 0.03011 0.01196 0.000001000.00000 173 D85 0.02893 0.01001 0.000001000.00000 174 D86 0.03801 0.02362 0.000001000.00000 175 D87 0.01832 0.03230 0.000001000.00000 176 D88 0.01714 0.03035 0.000001000.00000 177 D89 0.03319 0.02695 0.000001000.00000 178 D90 0.01351 0.03563 0.000001000.00000 179 D91 0.01232 0.03368 0.000001000.00000 180 D92 0.03856 0.01422 0.000001000.00000 181 D93 0.05613 0.01247 0.000001000.00000 182 D94 -0.00890 0.03330 0.000001000.00000 183 D95 -0.12442 0.02777 0.000001000.00000 184 D96 0.15306 0.03033 0.000001000.00000 185 D97 0.03755 0.02480 0.000001000.00000 186 D98 -0.16594 0.00608 0.000001000.00000 187 D99 -0.18620 -0.06694 0.000001000.00000 188 D100 0.05748 0.04160 0.000001000.00000 189 D101 0.06179 0.04513 0.000001000.00000 190 D102 -0.02943 -0.02100 0.000001000.00000 191 D103 -0.05369 -0.06420 0.000001000.00000 192 D104 -0.02483 -0.01590 0.000001000.00000 193 D105 -0.04909 -0.05910 0.000001000.00000 194 D106 -0.18653 -0.15068 0.000001000.00000 195 D107 -0.18634 0.73974 0.000001000.00000 RFO step: Lambda0=1.268029743D-03 Lambda=-4.82793156D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.912 Iteration 1 RMS(Cart)= 0.05909508 RMS(Int)= 0.01843396 Iteration 2 RMS(Cart)= 0.00851800 RMS(Int)= 0.00736155 Iteration 3 RMS(Cart)= 0.00001050 RMS(Int)= 0.22486217 Iteration 4 RMS(Cart)= 0.00614375 RMS(Int)= 0.22441745 Iteration 5 RMS(Cart)= 0.00029294 RMS(Int)= 0.21014301 Iteration 6 RMS(Cart)= 0.00018492 RMS(Int)= 0.19586738 Iteration 7 RMS(Cart)= 0.00018289 RMS(Int)= 0.18158405 Iteration 8 RMS(Cart)= 0.00018750 RMS(Int)= 0.16730032 Iteration 9 RMS(Cart)= 0.00019994 RMS(Int)= 0.15302495 Iteration 10 RMS(Cart)= 0.00022215 RMS(Int)= 0.13878369 Iteration 11 RMS(Cart)= 0.00025369 RMS(Int)= 0.12474745 Iteration 12 RMS(Cart)= 0.00026917 RMS(Int)= 0.11229376 Iteration 13 RMS(Cart)= 0.00013149 RMS(Int)= 0.10819067 Iteration 14 RMS(Cart)= 0.00005309 RMS(Int)= 0.10679755 Iteration 15 RMS(Cart)= 0.00004677 RMS(Int)= 0.10558595 Iteration 16 RMS(Cart)= 0.00004450 RMS(Int)= 0.10443716 Iteration 17 RMS(Cart)= 0.00004351 RMS(Int)= 0.10331176 Iteration 18 RMS(Cart)= 0.00004313 RMS(Int)= 0.10218817 Iteration 19 RMS(Cart)= 0.00004311 RMS(Int)= 0.10104815 Iteration 20 RMS(Cart)= 0.00004336 RMS(Int)= 0.09986828 Iteration 21 RMS(Cart)= 0.00004386 RMS(Int)= 0.09860564 Iteration 22 RMS(Cart)= 0.00004468 RMS(Int)= 0.09714412 Iteration 23 RMS(Cart)= 0.00004614 RMS(Int)= 0.09480918 Iteration 24 RMS(Cart)= 0.00005022 RMS(Int)= 0.12896266 Iteration 25 RMS(Cart)= 0.00009127 RMS(Int)= 0.12621530 Iteration 26 RMS(Cart)= 0.00001080 RMS(Int)= 0.12486274 Iteration 27 RMS(Cart)= 0.00001202 RMS(Int)= 0.12373614 Iteration 28 RMS(Cart)= 0.00001397 RMS(Int)= 0.12259622 Iteration 29 RMS(Cart)= 0.00001594 RMS(Int)= 0.12138978 Iteration 30 RMS(Cart)= 0.00001791 RMS(Int)= 0.12002239 Iteration 31 RMS(Cart)= 0.00002014 RMS(Int)= 0.11806570 Iteration 32 RMS(Cart)= 0.00002355 RMS(Int)= 0.10396164 Iteration 33 RMS(Cart)= 0.00002079 RMS(Int)= 0.12081482 Iteration 34 RMS(Cart)= 0.00001652 RMS(Int)= 0.09193251 Iteration 35 RMS(Cart)= 0.00005573 RMS(Int)= 0.13314438 Iteration 36 RMS(Cart)= 0.00024576 RMS(Int)= 0.13050150 Iteration 37 RMS(Cart)= 0.00008541 RMS(Int)= 0.11956476 Iteration 38 RMS(Cart)= 0.00003591 RMS(Int)= 0.11843305 Iteration 39 RMS(Cart)= 0.00003593 RMS(Int)= 0.11727668 Iteration 40 RMS(Cart)= 0.00003601 RMS(Int)= 0.11607186 Iteration 41 RMS(Cart)= 0.00003617 RMS(Int)= 0.11477030 Iteration 42 RMS(Cart)= 0.00003647 RMS(Int)= 0.11323041 Iteration 43 RMS(Cart)= 0.00003720 RMS(Int)= 0.11042741 Iteration 44 RMS(Cart)= 0.00004027 RMS(Int)= 0.11388090 Iteration 45 RMS(Cart)= 0.00007088 RMS(Int)= 0.11055232 Iteration 46 RMS(Cart)= 0.00001003 RMS(Int)= 0.10930318 Iteration 47 RMS(Cart)= 0.00001144 RMS(Int)= 0.10817885 Iteration 48 RMS(Cart)= 0.00001345 RMS(Int)= 0.10701974 Iteration 49 RMS(Cart)= 0.00001562 RMS(Int)= 0.10574698 Iteration 50 RMS(Cart)= 0.00001809 RMS(Int)= 0.10412144 Iteration 51 RMS(Cart)= 0.00002152 RMS(Int)= 0.09265730 Iteration 52 RMS(Cart)= 0.00005476 RMS(Int)= 0.13240676 Iteration 53 RMS(Cart)= 0.00021403 RMS(Int)= 0.12952475 Iteration 54 RMS(Cart)= 0.00007354 RMS(Int)= 0.12027540 Iteration 55 RMS(Cart)= 0.00003190 RMS(Int)= 0.11914175 Iteration 56 RMS(Cart)= 0.00003227 RMS(Int)= 0.11797916 Iteration 57 RMS(Cart)= 0.00003269 RMS(Int)= 0.11675896 Iteration 58 RMS(Cart)= 0.00003320 RMS(Int)= 0.11541845 Iteration 59 RMS(Cart)= 0.00003386 RMS(Int)= 0.11374315 Iteration 60 RMS(Cart)= 0.00003514 RMS(Int)= 0.10815031 Iteration 61 RMS(Cart)= 0.00004373 RMS(Int)= 0.11676101 Iteration 62 RMS(Cart)= 0.00015937 RMS(Int)= 0.11410943 Iteration 63 RMS(Cart)= 0.00006528 RMS(Int)= 0.10195141 Iteration 64 RMS(Cart)= 0.00003593 RMS(Int)= 0.10070953 Iteration 65 RMS(Cart)= 0.00003716 RMS(Int)= 0.09929072 Iteration 66 RMS(Cart)= 0.00003894 RMS(Int)= 0.09717379 Iteration 67 RMS(Cart)= 0.00004281 RMS(Int)= 0.12586986 Iteration 68 RMS(Cart)= 0.00000593 RMS(Int)= 0.12419763 Iteration 69 RMS(Cart)= 0.00000288 RMS(Int)= 0.12265879 Iteration 70 RMS(Cart)= 0.00000159 RMS(Int)= 0.12118987 Iteration 71 RMS(Cart)= 0.00000091 RMS(Int)= 0.11978922 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26552 -0.00029 0.00000 -0.00486 -0.00486 2.26066 R2 2.25664 0.00023 0.00000 0.00604 0.00604 2.26268 R3 2.57945 -0.00066 0.00000 -0.02722 -0.03156 2.54789 R4 2.86389 0.00009 0.00000 0.01334 0.01350 2.87738 R5 2.78891 0.00082 0.00000 0.02774 0.02359 2.81250 R6 2.65399 0.00249 0.00000 0.01303 0.01479 2.66878 R7 2.87549 -0.00016 0.00000 -0.00725 -0.00773 2.86777 R8 2.56325 0.00159 0.00000 0.01194 0.00883 2.57208 R9 2.02829 -0.00004 0.00000 0.00072 0.00072 2.02901 R10 2.04623 -0.00039 0.00000 -0.00540 -0.00505 2.04118 R11 2.91680 0.00056 0.00000 -0.00390 -0.00629 2.91051 R12 2.90196 -0.00051 0.00000 -0.00574 -0.00905 2.89291 R13 4.00174 -0.00030 0.00000 0.01698 0.01621 4.01795 R14 2.65983 -0.00080 0.00000 -0.02884 -0.03183 2.62800 R15 2.05145 0.00074 0.00000 0.00670 0.00326 2.05471 R16 2.83835 0.00051 0.00000 -0.00530 -0.00258 2.83576 R17 5.03206 0.00109 0.00000 0.05016 0.05234 5.08440 R18 3.20167 0.00161 0.00000 0.09399 0.09991 3.30158 R19 2.02516 -0.00003 0.00000 -0.00038 -0.00038 2.02478 R20 3.85101 0.00122 0.00000 0.04798 0.04630 3.89731 R21 4.97269 -0.00141 0.00000 -0.06474 -0.06564 4.90704 R22 2.04632 0.00002 0.00000 -0.00601 -0.00601 2.04031 R23 2.05893 0.00006 0.00000 0.00547 0.00547 2.06440 R24 2.92295 0.00035 0.00000 0.00511 0.00562 2.92858 R25 2.04174 -0.00007 0.00000 0.00015 0.00015 2.04189 R26 2.05019 -0.00006 0.00000 -0.00136 -0.00136 2.04883 R27 2.11259 -0.00113 0.00000 -0.01699 -0.01285 2.09974 R28 2.82604 -0.00002 0.00000 -0.00513 0.00256 2.82861 R29 2.02445 0.00047 0.00000 -0.05351 -0.05276 1.97169 A1 2.18666 -0.00002 0.00000 0.00768 0.00721 2.19387 A2 2.26167 -0.00046 0.00000 -0.02791 -0.02830 2.23337 A3 1.83470 0.00048 0.00000 0.02016 0.02093 1.85563 A4 2.06680 0.00009 0.00000 -0.01172 -0.01418 2.05262 A5 2.41091 0.00008 0.00000 0.01418 0.01170 2.42261 A6 1.80093 -0.00011 0.00000 0.00064 0.00487 1.80580 A7 1.94390 0.00005 0.00000 -0.00366 -0.00497 1.93892 A8 2.08219 0.00035 0.00000 0.00797 0.00964 2.09183 A9 2.09267 -0.00027 0.00000 -0.00497 -0.00573 2.08694 A10 2.09984 -0.00004 0.00000 -0.00388 -0.00477 2.09508 A11 1.95384 -0.00007 0.00000 -0.02250 -0.02317 1.93068 A12 1.86041 -0.00002 0.00000 0.01877 0.01895 1.87936 A13 1.74751 -0.00002 0.00000 0.00737 0.00641 1.75392 A14 1.29108 0.00039 0.00000 0.03759 0.03584 1.32692 A15 1.92062 0.00014 0.00000 0.01034 0.01069 1.93131 A16 1.93371 -0.00042 0.00000 -0.00184 -0.00267 1.93104 A17 2.04025 0.00038 0.00000 -0.01361 -0.01181 2.02844 A18 2.44632 0.00029 0.00000 0.01985 0.01835 2.46468 A19 2.11940 0.00139 0.00000 0.00648 0.01493 2.13433 A20 2.10880 0.00038 0.00000 0.01640 0.01602 2.12481 A21 1.68332 -0.00006 0.00000 -0.01557 -0.01349 1.66983 A22 1.80370 -0.00010 0.00000 -0.02056 -0.01848 1.78523 A23 2.04274 -0.00177 0.00000 -0.01326 -0.02350 2.01924 A24 1.81495 0.00015 0.00000 -0.03311 -0.03334 1.78161 A25 1.35070 -0.00033 0.00000 -0.00660 -0.00791 1.34280 A26 1.44594 0.00013 0.00000 -0.01747 -0.01610 1.42984 A27 2.07863 -0.00050 0.00000 -0.00410 -0.00541 2.07321 A28 2.11165 0.00026 0.00000 -0.00299 -0.00214 2.10951 A29 2.08721 0.00026 0.00000 0.00677 0.00733 2.09453 A30 1.89852 -0.00010 0.00000 -0.00072 -0.00132 1.89720 A31 1.86491 -0.00003 0.00000 -0.00674 -0.00647 1.85844 A32 1.96986 0.00008 0.00000 0.00151 0.00184 1.97170 A33 1.88002 -0.00003 0.00000 -0.00385 -0.00379 1.87623 A34 1.91199 0.00001 0.00000 0.01445 0.01554 1.92753 A35 1.93577 0.00006 0.00000 -0.00538 -0.00671 1.92905 A36 1.96398 -0.00002 0.00000 0.01604 0.01303 1.97700 A37 1.93352 -0.00036 0.00000 -0.01904 -0.01779 1.91573 A38 1.86438 0.00040 0.00000 0.00983 0.01016 1.87454 A39 1.91425 0.00018 0.00000 -0.01602 -0.01419 1.90006 A40 1.90581 -0.00030 0.00000 0.00523 0.00493 1.91073 A41 1.87924 0.00010 0.00000 0.00469 0.00432 1.88356 A42 2.12498 -0.00020 0.00000 -0.03675 -0.03886 2.08611 A43 1.81669 -0.00068 0.00000 -0.00181 -0.00294 1.81374 A44 1.73833 0.00055 0.00000 0.00110 0.00036 1.73869 A45 1.82889 0.00064 0.00000 0.02298 0.02266 1.85155 A46 2.04841 -0.00077 0.00000 -0.03448 -0.03508 2.01334 A47 3.55502 -0.00013 0.00000 -0.00071 -0.00258 3.55243 A48 1.94678 0.00055 0.00000 0.06840 0.06983 2.01661 A49 0.77702 -0.00027 0.00000 -0.01208 -0.01303 0.76399 A50 0.94151 -0.00013 0.00000 0.02119 0.02021 0.96171 A51 2.63899 0.00059 0.00000 0.07790 0.06990 2.70889 A52 1.87489 -0.00054 0.00000 0.01886 0.01034 1.88523 A53 2.31863 -0.00048 0.00000 0.05547 0.04818 2.36681 A54 1.57904 0.00039 0.00000 0.01736 0.01378 1.59282 A55 0.34564 0.00087 0.00000 -0.00028 0.00376 0.34940 A56 4.19352 -0.00102 0.00000 0.07433 0.05852 4.25204 A57 2.41720 0.00022 0.00000 0.15379 0.14603 2.56323 A58 2.58005 -0.00134 0.00000 0.01268 0.00625 2.58630 A59 3.14159 -0.00204 0.00000 0.01130 -0.00002 3.14158 D1 -2.86172 -0.00006 0.00000 0.00661 0.00450 -2.85722 D2 0.29763 0.00000 0.00000 0.01067 0.01208 0.30971 D3 0.32816 0.00079 0.00000 0.10219 0.10036 0.42851 D4 -1.72603 0.00063 0.00000 0.09564 0.09624 -1.62980 D5 2.61037 0.00009 0.00000 0.02723 0.02641 2.63678 D6 -2.83224 0.00074 0.00000 0.09843 0.09306 -2.73918 D7 1.39676 0.00058 0.00000 0.09188 0.08894 1.48570 D8 -0.55002 0.00003 0.00000 0.02347 0.01911 -0.53091 D9 -3.12237 0.00017 0.00000 -0.01563 -0.01532 -3.13769 D10 0.10335 -0.00043 0.00000 -0.04519 -0.04205 0.06130 D11 0.58037 -0.00073 0.00000 -0.20541 -0.21173 0.36864 D12 2.78079 0.00001 0.00000 0.02157 0.02090 2.80168 D13 0.36359 -0.00022 0.00000 -0.13222 -0.12514 0.23845 D14 -2.67219 0.00007 0.00000 -0.16883 -0.17802 -2.85021 D15 -0.47177 0.00080 0.00000 0.05815 0.05461 -0.41716 D16 -2.88897 0.00058 0.00000 -0.09564 -0.09143 -2.98040 D17 2.95144 -0.00002 0.00000 -0.01314 -0.01277 2.93868 D18 0.85052 -0.00014 0.00000 -0.02476 -0.02425 0.82627 D19 -1.28210 -0.00055 0.00000 -0.02047 -0.02179 -1.30390 D20 -1.56540 -0.00049 0.00000 -0.04845 -0.04828 -1.61368 D21 -0.32927 0.00030 0.00000 -0.02063 -0.01998 -0.34925 D22 -2.43020 0.00018 0.00000 -0.03225 -0.03146 -2.46166 D23 1.72036 -0.00023 0.00000 -0.02796 -0.02900 1.69136 D24 1.43707 -0.00017 0.00000 -0.05594 -0.05549 1.38157 D25 -0.13860 -0.00008 0.00000 -0.01734 -0.01720 -0.15580 D26 2.88791 0.00007 0.00000 -0.02014 -0.01898 2.86893 D27 -3.14049 -0.00038 0.00000 -0.00974 -0.00989 3.13281 D28 -0.11397 -0.00023 0.00000 -0.01254 -0.01167 -0.12564 D29 -0.96771 0.00043 0.00000 0.06926 0.07080 -0.89691 D30 -3.11769 0.00048 0.00000 0.09267 0.09308 -3.02461 D31 1.12351 0.00032 0.00000 0.09150 0.09162 1.21513 D32 -3.08987 0.00045 0.00000 0.07906 0.08095 -3.00892 D33 1.04334 0.00050 0.00000 0.10247 0.10323 1.14657 D34 -0.99865 0.00034 0.00000 0.10130 0.10177 -0.89688 D35 0.96797 0.00059 0.00000 0.08370 0.08497 1.05294 D36 -1.18200 0.00064 0.00000 0.10711 0.10724 -1.07476 D37 3.05919 0.00048 0.00000 0.10594 0.10579 -3.11821 D38 0.51044 0.00107 0.00000 0.15418 0.15552 0.66596 D39 -1.63953 0.00112 0.00000 0.17759 0.17779 -1.46175 D40 2.60166 0.00096 0.00000 0.17642 0.17633 2.77799 D41 -2.60244 0.00017 0.00000 -0.07160 -0.06631 -2.66876 D42 -0.55428 -0.00033 0.00000 -0.07755 -0.07574 -0.63002 D43 1.53816 0.00035 0.00000 0.00079 0.00377 1.54194 D44 -0.53790 -0.00009 0.00000 -0.09422 -0.09051 -0.62842 D45 1.51025 -0.00059 0.00000 -0.10018 -0.09993 1.41032 D46 -2.68048 0.00008 0.00000 -0.02183 -0.02042 -2.70091 D47 1.68104 0.00004 0.00000 -0.09302 -0.08800 1.59304 D48 -2.55398 -0.00046 0.00000 -0.09897 -0.09742 -2.65140 D49 -0.46154 0.00022 0.00000 -0.02062 -0.01791 -0.47945 D50 2.57224 -0.00027 0.00000 -0.07244 -0.07037 2.50187 D51 0.88165 -0.00065 0.00000 -0.14307 -0.14169 0.73995 D52 2.82775 0.00021 0.00000 -0.05026 -0.04678 2.78097 D53 -0.20040 0.00006 0.00000 -0.04686 -0.04439 -0.24479 D54 -0.48633 0.00001 0.00000 0.01562 0.01600 -0.47033 D55 2.76870 -0.00014 0.00000 0.01902 0.01839 2.78709 D56 0.89491 -0.00042 0.00000 -0.00118 -0.00155 0.89337 D57 -2.13324 -0.00056 0.00000 0.00222 0.00084 -2.13240 D58 1.07697 0.00018 0.00000 -0.01354 -0.01086 1.06611 D59 -1.95118 0.00004 0.00000 -0.01014 -0.00847 -1.95965 D60 2.42505 0.00022 0.00000 0.04882 0.05008 2.47513 D61 -1.83304 0.00012 0.00000 0.04040 0.04163 -1.79141 D62 0.29927 0.00023 0.00000 0.02996 0.02997 0.32923 D63 -0.88171 0.00032 0.00000 0.11364 0.11235 -0.76936 D64 1.14338 0.00022 0.00000 0.10522 0.10390 1.24728 D65 -3.00749 0.00033 0.00000 0.09478 0.09224 -2.91526 D66 0.85376 0.00058 0.00000 0.07489 0.07477 0.92853 D67 2.87885 0.00048 0.00000 0.06647 0.06632 2.94517 D68 -1.27203 0.00059 0.00000 0.05603 0.05466 -1.21737 D69 0.65698 0.00027 0.00000 0.08310 0.08165 0.73864 D70 2.68208 0.00017 0.00000 0.07468 0.07320 2.75528 D71 -1.46880 0.00028 0.00000 0.06424 0.06154 -1.40726 D72 1.69196 0.00061 0.00000 0.20971 0.21709 1.90905 D73 -0.56892 0.00017 0.00000 0.00238 0.00382 -0.56510 D74 2.17610 -0.00165 0.00000 0.00830 0.00146 2.17756 D75 -0.48414 -0.00091 0.00000 0.21893 0.21562 -0.26852 D76 -2.74502 -0.00134 0.00000 0.01161 0.00235 -2.74267 D77 0.00000 -0.00316 0.00000 0.01752 -0.00001 -0.00001 D78 -2.49319 0.00101 0.00000 0.22951 0.23634 -2.25685 D79 1.52911 0.00057 0.00000 0.02219 0.02307 1.55219 D80 -2.00905 -0.00124 0.00000 0.02810 0.02071 -1.98834 D81 -0.99693 -0.00174 0.00000 0.01370 0.00582 -0.99111 D82 1.09862 -0.00132 0.00000 0.02719 0.01966 1.11828 D83 0.44861 -0.00024 0.00000 -0.06655 -0.06729 0.38132 D84 2.60932 -0.00059 0.00000 -0.09165 -0.09156 2.51776 D85 -1.61843 -0.00054 0.00000 -0.09222 -0.09173 -1.71016 D86 -1.66956 -0.00017 0.00000 -0.07691 -0.07807 -1.74762 D87 0.49115 -0.00052 0.00000 -0.10201 -0.10234 0.38881 D88 2.54659 -0.00047 0.00000 -0.10258 -0.10250 2.44408 D89 2.54060 -0.00018 0.00000 -0.07796 -0.07901 2.46159 D90 -1.58187 -0.00053 0.00000 -0.10307 -0.10328 -1.68516 D91 0.47356 -0.00047 0.00000 -0.10363 -0.10345 0.37011 D92 2.24901 -0.00027 0.00000 -0.03148 -0.03486 2.21415 D93 1.75408 -0.00043 0.00000 -0.02586 -0.02755 1.72653 D94 0.63588 -0.00080 0.00000 -0.05671 -0.05356 0.58233 D95 -2.90564 -0.00011 0.00000 0.07303 0.06993 -2.83571 D96 2.96611 -0.00114 0.00000 -0.12994 -0.12699 2.83912 D97 -0.57542 -0.00046 0.00000 -0.00019 -0.00350 -0.57892 D98 -2.78973 0.00020 0.00000 0.08620 0.08208 -2.70765 D99 -3.01909 0.00164 0.00000 0.07516 0.08121 -2.93788 D100 2.61961 -0.00064 0.00000 -0.06220 -0.06673 2.55288 D101 2.35089 -0.00063 0.00000 -0.05254 -0.05675 2.29414 D102 -0.97473 0.00056 0.00000 0.01440 0.01546 -0.95927 D103 -1.43022 0.00136 0.00000 0.01448 0.02268 -1.40754 D104 -1.09037 0.00065 0.00000 0.02204 0.02327 -1.06710 D105 -1.54585 0.00145 0.00000 0.02212 0.03049 -1.51537 D106 2.83080 0.00187 0.00000 0.15201 0.15109 2.98189 D107 -2.55762 0.00000 0.00000 0.39715 2.06912 -0.48850 Item Value Threshold Converged? Maximum Force 0.003161 0.000450 NO RMS Force 0.000688 0.000300 NO Maximum Displacement 0.329639 0.001800 NO RMS Displacement 0.056162 0.001200 NO Predicted change in Energy=-3.665812D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.401447 1.271657 -0.741993 2 8 0 0.688011 5.617294 -0.225607 3 6 0 0.833022 4.463120 -0.509382 4 6 0 0.379165 2.169843 -0.619453 5 8 0 -0.155963 3.558196 -0.653918 6 6 0 4.426894 3.742446 -1.289221 7 6 0 3.451130 4.266594 -0.251853 8 6 0 4.340088 1.616918 -0.248023 9 6 0 4.757915 2.422287 -1.301959 10 1 0 4.745897 4.384298 -2.088662 11 1 0 5.236203 1.983704 -2.154562 12 1 0 4.272190 0.535237 -0.335129 13 1 0 3.449285 5.346699 -0.242866 14 6 0 4.088050 2.176464 1.121373 15 1 0 3.226461 1.681922 1.544233 16 1 0 4.953690 1.906485 1.730627 17 6 0 3.883223 3.712603 1.118742 18 1 0 3.144941 3.967917 1.865255 19 1 0 4.812669 4.201696 1.387814 20 6 0 2.132138 3.729356 -0.813252 21 1 0 2.220898 3.789828 -1.919184 22 6 0 1.754849 2.354046 -0.358620 23 1 0 2.600556 1.743026 -0.350731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.509782 0.000000 3 C 3.429790 1.197361 0.000000 4 C 1.196290 3.483593 2.340347 0.000000 5 O 2.301365 2.266193 1.348285 1.488312 0.000000 6 C 5.451342 4.315736 3.747457 4.393834 4.630349 7 C 4.904308 3.075696 2.638074 3.737441 3.697919 8 C 4.779683 5.416750 4.524233 4.016541 4.914040 9 C 5.315686 5.284953 4.494214 4.438805 5.084923 10 H 6.164187 4.632245 4.220300 5.111823 5.173893 11 H 5.855378 6.132691 5.314332 5.097256 5.814328 12 H 4.748761 6.219778 5.223649 4.231834 5.371075 13 H 5.628786 2.774555 2.774270 4.433945 4.045432 14 C 4.944329 5.021348 4.299228 4.097115 4.803383 15 H 4.307767 5.006317 4.204872 3.609252 4.448939 16 H 5.932482 5.982722 5.341715 5.149612 5.875607 17 C 5.270574 3.955313 3.538049 4.204742 4.413750 18 H 5.161824 3.623348 3.350984 4.129934 4.172538 19 H 6.348875 4.649715 4.416478 5.273851 5.410182 20 C 3.530498 2.448498 1.522645 2.354262 2.300019 21 H 3.821473 2.925334 2.089752 2.775902 2.702595 22 C 2.442980 3.435786 2.306662 1.412257 2.277801 23 H 3.063870 4.322435 3.247809 2.277930 3.314388 6 7 8 9 10 6 C 0.000000 7 C 1.517556 0.000000 8 C 2.368438 2.794825 0.000000 9 C 1.361087 2.492364 1.390676 0.000000 10 H 1.073705 2.250365 3.348287 2.113891 0.000000 11 H 2.120606 3.466753 2.138328 1.071469 2.451039 12 H 3.349689 3.821532 1.087305 2.175235 4.256119 13 H 2.150396 1.080144 3.834687 3.374371 2.452424 14 C 2.894491 2.580710 1.500620 2.526201 3.951154 15 H 3.703412 3.155461 2.111060 3.315766 4.775924 16 H 3.573199 3.428998 2.091748 3.082363 4.557379 17 C 2.468755 1.540176 2.543358 2.879201 3.388631 18 H 3.412471 2.159886 3.379573 3.875810 4.286011 19 H 2.743401 2.132254 3.095217 3.225550 3.481909 20 C 2.343634 1.530861 3.107559 2.973545 2.981167 21 H 2.294671 2.126210 3.464864 2.947472 2.599565 22 C 3.151745 2.558635 2.690549 3.148484 4.007660 23 H 2.866000 2.664892 1.747119 2.453656 3.820891 11 12 13 14 15 11 H 0.000000 12 H 2.517482 0.000000 13 H 4.261149 4.882197 0.000000 14 C 3.476660 2.202030 3.509923 0.000000 15 H 4.220334 2.437302 4.083376 1.079684 0.000000 16 H 3.896213 2.571403 4.241813 1.092433 1.751711 17 C 3.941341 3.515778 2.170840 1.549737 2.176246 18 H 4.946656 4.230328 2.537290 2.156877 2.309864 19 H 4.200869 4.087000 2.414325 2.167400 2.981574 20 C 3.805474 3.874380 2.162410 3.159088 3.308665 21 H 3.522719 4.160455 2.596695 3.915889 4.177281 22 C 3.934767 3.105741 3.441001 2.768708 2.497648 23 H 3.202868 2.062367 3.703841 2.137194 1.996592 16 17 18 19 20 16 H 0.000000 17 C 2.186862 0.000000 18 H 2.745760 1.080522 0.000000 19 H 2.324951 1.084196 1.750406 0.000000 20 C 4.213707 2.607524 2.873513 3.500435 0.000000 21 H 4.933178 3.463854 3.899685 4.221747 1.111135 22 C 3.846797 2.925450 3.079376 3.976696 1.496835 23 H 3.145792 2.771971 3.187019 3.736447 2.092570 21 22 23 21 H 0.000000 22 C 2.171181 0.000000 23 H 2.606450 1.043374 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.521253 2.209305 0.051405 2 8 0 -1.914602 -2.251089 -0.222436 3 6 0 -1.661589 -1.110988 0.041810 4 6 0 -1.845719 1.222101 0.037614 5 8 0 -2.544329 -0.091940 0.055318 6 6 0 1.895271 -0.782187 1.174977 7 6 0 0.973703 -1.231261 0.056039 8 6 0 2.170039 1.294533 0.069882 9 6 0 2.379343 0.489874 1.184644 10 1 0 2.052364 -1.423505 2.021662 11 1 0 2.818038 0.904370 2.069961 12 1 0 2.223989 2.379420 0.118283 13 1 0 0.843157 -2.303263 0.077896 14 6 0 1.992579 0.712486 -1.301828 15 1 0 1.243832 1.286208 -1.827127 16 1 0 2.941555 0.854676 -1.823976 17 6 0 1.605659 -0.787963 -1.276726 18 1 0 0.921452 -0.985980 -2.089239 19 1 0 2.492112 -1.392529 -1.432227 20 6 0 -0.321276 -0.521595 0.459693 21 1 0 -0.352817 -0.546617 1.570098 22 6 0 -0.482804 0.868490 -0.071427 23 1 0 0.426549 1.376077 -0.007690 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2997800 0.6878011 0.5483728 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 798.4701962310 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 4.20D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\final project\Dielsalder_react_prod_ENDO_Qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999858 -0.014784 -0.007593 0.002936 Ang= -1.93 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.509964358 A.U. after 16 cycles NFock= 16 Conv=0.77D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.003572050 -0.004974065 0.001128438 2 8 -0.000419005 -0.000026514 -0.000152098 3 6 0.006125924 0.007247750 0.001546170 4 6 0.014854655 0.001234946 0.002712886 5 8 -0.000003103 -0.004340381 0.000269628 6 6 -0.000577349 -0.000141723 0.000683295 7 6 0.006538570 0.000754841 -0.003691042 8 6 -0.001235685 -0.006674046 0.009549448 9 6 0.003860890 0.001724322 -0.004394854 10 1 -0.000433741 -0.000221374 -0.000135272 11 1 -0.000265023 -0.000173491 -0.000135944 12 1 0.009418519 0.008209790 -0.002850211 13 1 -0.001039235 0.001108534 0.000788192 14 6 0.003078571 0.001183533 -0.001324458 15 1 -0.000281723 0.000113916 0.001271192 16 1 -0.000111287 0.000362684 -0.001896102 17 6 -0.002725963 0.002253125 0.003465799 18 1 -0.000462502 -0.000122294 -0.000784645 19 1 -0.000375711 0.000030428 0.000865066 20 6 -0.005956745 -0.000931451 0.004141536 21 1 -0.000324107 -0.000870254 0.001356274 22 6 -0.015376928 0.031912544 -0.012733992 23 1 -0.010716974 -0.037660820 0.000320693 ------------------------------------------------------------------- Cartesian Forces: Max 0.037660820 RMS 0.007450791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012053954 RMS 0.002327187 Search for a saddle point. Step number 56 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 55 56 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00795 -0.00055 0.00048 0.00230 0.00889 Eigenvalues --- 0.01049 0.01376 0.01465 0.01755 0.01972 Eigenvalues --- 0.02372 0.02397 0.02495 0.02854 0.03251 Eigenvalues --- 0.03321 0.03557 0.03732 0.03980 0.04118 Eigenvalues --- 0.04243 0.04460 0.04924 0.05661 0.06062 Eigenvalues --- 0.06716 0.07735 0.07990 0.08080 0.08834 Eigenvalues --- 0.10521 0.12025 0.12287 0.12392 0.13100 Eigenvalues --- 0.13396 0.14662 0.16343 0.16831 0.17692 Eigenvalues --- 0.21276 0.21810 0.23013 0.24060 0.24464 Eigenvalues --- 0.24736 0.25071 0.27216 0.27974 0.29285 Eigenvalues --- 0.29644 0.30028 0.30677 0.30805 0.31690 Eigenvalues --- 0.33434 0.34624 0.35594 0.35645 0.43957 Eigenvalues --- 0.55558 0.85529 0.868961000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D107 A59 A58 D77 A55 1 0.70649 0.28277 -0.23226 0.17714 0.15193 D75 A57 R18 A56 D74 1 0.12654 0.12596 0.11992 -0.11735 0.10782 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00233 0.00379 0.01366 -0.00795 2 R2 -0.00222 0.00023 -0.00313 -0.00055 3 R3 -0.00273 -0.02015 -0.00068 0.00048 4 R4 0.01557 0.00890 -0.00018 0.00230 5 R5 0.02204 -0.00780 -0.00937 0.00889 6 R6 -0.00025 0.00387 0.00102 0.01049 7 R7 0.00696 -0.00206 0.00079 0.01376 8 R8 -0.00910 -0.01257 0.00051 0.01465 9 R9 -0.00217 -0.00012 -0.00522 0.01755 10 R10 -0.02724 -0.00547 -0.00016 0.01972 11 R11 0.00785 -0.00634 -0.00658 0.02372 12 R12 -0.15575 -0.05648 -0.00065 0.02397 13 R13 -0.17484 -0.00676 0.00613 0.02495 14 R14 -0.03187 -0.00404 -0.00362 0.02854 15 R15 -0.02844 -0.10756 -0.00171 0.03251 16 R16 -0.03469 0.01176 0.00015 0.03321 17 R17 -0.09394 -0.03208 -0.00057 0.03557 18 R18 -0.09804 0.11992 0.00173 0.03732 19 R19 -0.00242 -0.00016 0.00099 0.03980 20 R20 -0.17456 0.01839 -0.00285 0.04118 21 R21 -0.01774 -0.05196 0.00216 0.04243 22 R22 -0.00440 -0.00087 0.00027 0.04460 23 R23 -0.00298 -0.00080 -0.00077 0.04924 24 R24 -0.01650 0.01182 -0.00354 0.05661 25 R25 -0.00430 0.00003 -0.00039 0.06062 26 R26 -0.00392 -0.00039 -0.00414 0.06716 27 R27 0.07417 -0.00208 -0.00145 0.07735 28 R28 -0.01062 0.01911 -0.00187 0.07990 29 R29 0.02430 0.00777 -0.00084 0.08080 30 A1 0.00654 -0.00099 0.00246 0.08834 31 A2 -0.01290 -0.00527 -0.00409 0.10521 32 A3 0.00734 0.00578 0.00357 0.12025 33 A4 0.00263 -0.01166 0.00182 0.12287 34 A5 0.00165 -0.01143 -0.00350 0.12392 35 A6 -0.00160 0.02276 0.00338 0.13100 36 A7 -0.00798 -0.00690 -0.00632 0.13396 37 A8 0.00430 0.00485 -0.00799 0.14662 38 A9 0.00281 -0.00384 0.00649 0.16343 39 A10 -0.00839 0.00033 0.00971 0.16831 40 A11 -0.02181 0.00164 0.00068 0.17692 41 A12 -0.01124 0.01222 0.00857 0.21276 42 A13 0.12960 -0.00165 0.00055 0.21810 43 A14 0.06103 0.00918 0.00431 0.23013 44 A15 0.01312 -0.00420 0.00249 0.24060 45 A16 0.06493 -0.01604 0.00745 0.24464 46 A17 -0.16571 0.00942 0.00113 0.24736 47 A18 -0.13242 0.01929 -0.00180 0.25071 48 A19 0.04292 -0.08431 -0.00426 0.27216 49 A20 0.04958 -0.00258 0.00256 0.27974 50 A21 0.11911 0.00693 -0.00259 0.29285 51 A22 0.14108 0.06927 0.00138 0.29644 52 A23 -0.08917 0.08008 -0.00114 0.30028 53 A24 -0.02693 0.06519 -0.00026 0.30677 54 A25 -0.14239 0.00849 -0.00309 0.30805 55 A26 -0.15349 0.02443 0.00624 0.31690 56 A27 -0.01765 -0.00797 -0.00469 0.33434 57 A28 0.00542 0.00548 0.00048 0.34624 58 A29 0.01027 0.00412 -0.00021 0.35594 59 A30 0.02646 -0.00997 -0.00063 0.35645 60 A31 -0.01148 0.00752 -0.00028 0.43957 61 A32 -0.02590 0.00322 0.00253 0.55558 62 A33 -0.00503 0.00091 -0.00249 0.85529 63 A34 -0.00335 0.00764 0.00334 0.86896 64 A35 0.02011 -0.00952 0.000001000.00000 65 A36 0.00397 -0.00903 0.000001000.00000 66 A37 -0.01723 0.00354 0.000001000.00000 67 A38 0.01629 0.00030 0.000001000.00000 68 A39 -0.00163 0.00510 0.000001000.00000 69 A40 -0.00122 -0.00062 0.000001000.00000 70 A41 -0.00016 0.00103 0.000001000.00000 71 A42 0.07360 -0.03791 0.000001000.00000 72 A43 -0.00264 -0.00120 0.000001000.00000 73 A44 -0.00386 0.00308 0.000001000.00000 74 A45 -0.06451 0.03000 0.000001000.00000 75 A46 0.06437 -0.00782 0.000001000.00000 76 A47 -0.00650 0.00188 0.000001000.00000 77 A48 -0.08521 0.01590 0.000001000.00000 78 A49 0.00793 -0.02538 0.000001000.00000 79 A50 -0.02000 -0.01400 0.000001000.00000 80 A51 -0.05169 0.05107 0.000001000.00000 81 A52 0.01196 -0.02074 0.000001000.00000 82 A53 -0.05173 -0.09661 0.000001000.00000 83 A54 -0.03149 -0.00453 0.000001000.00000 84 A55 0.01402 0.15193 0.000001000.00000 85 A56 -0.03978 -0.11735 0.000001000.00000 86 A57 -0.11852 0.12596 0.000001000.00000 87 A58 -0.03083 -0.23226 0.000001000.00000 88 A59 0.01214 0.28277 0.000001000.00000 89 D1 0.04128 -0.00437 0.000001000.00000 90 D2 0.00229 0.01466 0.000001000.00000 91 D3 -0.16439 0.04451 0.000001000.00000 92 D4 -0.12203 0.02883 0.000001000.00000 93 D5 -0.03682 0.01292 0.000001000.00000 94 D6 -0.12384 0.02500 0.000001000.00000 95 D7 -0.08148 0.00931 0.000001000.00000 96 D8 0.00373 -0.00659 0.000001000.00000 97 D9 0.02560 -0.02227 0.000001000.00000 98 D10 -0.01003 -0.01756 0.000001000.00000 99 D11 0.19461 -0.03552 0.000001000.00000 100 D12 -0.03884 0.02469 0.000001000.00000 101 D13 0.07967 -0.10127 0.000001000.00000 102 D14 0.24258 -0.04133 0.000001000.00000 103 D15 0.00913 0.01887 0.000001000.00000 104 D16 0.12764 -0.10709 0.000001000.00000 105 D17 -0.02259 0.01117 0.000001000.00000 106 D18 -0.01851 0.00762 0.000001000.00000 107 D19 0.10964 -0.00732 0.000001000.00000 108 D20 0.10822 -0.01436 0.000001000.00000 109 D21 -0.03331 0.02162 0.000001000.00000 110 D22 -0.02924 0.01807 0.000001000.00000 111 D23 0.09891 0.00313 0.000001000.00000 112 D24 0.09749 -0.00390 0.000001000.00000 113 D25 0.00780 0.00110 0.000001000.00000 114 D26 -0.01079 0.01731 0.000001000.00000 115 D27 0.01762 -0.00905 0.000001000.00000 116 D28 -0.00097 0.00716 0.000001000.00000 117 D29 -0.02453 0.02279 0.000001000.00000 118 D30 -0.01259 0.01987 0.000001000.00000 119 D31 -0.01235 0.01658 0.000001000.00000 120 D32 0.00143 0.01557 0.000001000.00000 121 D33 0.01337 0.01266 0.000001000.00000 122 D34 0.01361 0.00937 0.000001000.00000 123 D35 0.03920 0.03386 0.000001000.00000 124 D36 0.05114 0.03094 0.000001000.00000 125 D37 0.05138 0.02765 0.000001000.00000 126 D38 0.01985 0.05885 0.000001000.00000 127 D39 0.03179 0.05594 0.000001000.00000 128 D40 0.03203 0.05265 0.000001000.00000 129 D41 0.06566 -0.02224 0.000001000.00000 130 D42 0.05674 -0.02350 0.000001000.00000 131 D43 -0.04978 0.01270 0.000001000.00000 132 D44 0.13360 -0.02761 0.000001000.00000 133 D45 0.12467 -0.02887 0.000001000.00000 134 D46 0.01816 0.00733 0.000001000.00000 135 D47 0.07021 -0.04003 0.000001000.00000 136 D48 0.06128 -0.04129 0.000001000.00000 137 D49 -0.04523 -0.00509 0.000001000.00000 138 D50 0.08706 -0.02251 0.000001000.00000 139 D51 0.02891 -0.05297 0.000001000.00000 140 D52 -0.01689 0.05006 0.000001000.00000 141 D53 0.00184 0.03389 0.000001000.00000 142 D54 0.01567 -0.02252 0.000001000.00000 143 D55 0.03441 -0.03869 0.000001000.00000 144 D56 -0.08041 -0.00823 0.000001000.00000 145 D57 -0.06167 -0.02440 0.000001000.00000 146 D58 -0.07130 0.04845 0.000001000.00000 147 D59 -0.05256 0.03228 0.000001000.00000 148 D60 -0.05362 0.04818 0.000001000.00000 149 D61 -0.05244 0.04824 0.000001000.00000 150 D62 -0.05094 0.04344 0.000001000.00000 151 D63 -0.01586 -0.02935 0.000001000.00000 152 D64 -0.01469 -0.02929 0.000001000.00000 153 D65 -0.01318 -0.03408 0.000001000.00000 154 D66 -0.09558 0.03392 0.000001000.00000 155 D67 -0.09440 0.03398 0.000001000.00000 156 D68 -0.09290 0.02918 0.000001000.00000 157 D69 -0.12498 -0.04817 0.000001000.00000 158 D70 -0.12381 -0.04811 0.000001000.00000 159 D71 -0.12230 -0.05290 0.000001000.00000 160 D72 -0.16051 0.05723 0.000001000.00000 161 D73 0.05056 0.00710 0.000001000.00000 162 D74 0.08499 0.10782 0.000001000.00000 163 D75 -0.23788 0.12654 0.000001000.00000 164 D76 -0.02681 0.07641 0.000001000.00000 165 D77 0.00761 0.17714 0.000001000.00000 166 D78 -0.13121 0.05291 0.000001000.00000 167 D79 0.07987 0.00278 0.000001000.00000 168 D80 0.11429 0.10350 0.000001000.00000 169 D81 0.06125 0.09232 0.000001000.00000 170 D82 0.08114 0.09137 0.000001000.00000 171 D83 0.06194 -0.04287 0.000001000.00000 172 D84 0.04135 -0.04075 0.000001000.00000 173 D85 0.03951 -0.03691 0.000001000.00000 174 D86 0.04838 -0.03782 0.000001000.00000 175 D87 0.02779 -0.03570 0.000001000.00000 176 D88 0.02595 -0.03186 0.000001000.00000 177 D89 0.04404 -0.03777 0.000001000.00000 178 D90 0.02345 -0.03565 0.000001000.00000 179 D91 0.02161 -0.03180 0.000001000.00000 180 D92 0.05045 -0.02909 0.000001000.00000 181 D93 0.05048 -0.03919 0.000001000.00000 182 D94 -0.00967 -0.01625 0.000001000.00000 183 D95 -0.11851 0.03507 0.000001000.00000 184 D96 0.11940 -0.06654 0.000001000.00000 185 D97 0.01056 -0.01521 0.000001000.00000 186 D98 -0.14776 0.02778 0.000001000.00000 187 D99 -0.13468 0.03479 0.000001000.00000 188 D100 0.03720 -0.05477 0.000001000.00000 189 D101 0.03648 -0.05722 0.000001000.00000 190 D102 -0.04480 0.05047 0.000001000.00000 191 D103 -0.04918 0.10644 0.000001000.00000 192 D104 -0.04305 0.04077 0.000001000.00000 193 D105 -0.04743 0.09674 0.000001000.00000 194 D106 -0.15323 0.00408 0.000001000.00000 195 D107 -0.05711 0.70649 0.000001000.00000 RFO step: Lambda0=1.024765270D-02 Lambda=-1.23541556D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00172299 RMS(Int)= 0.14267669 Iteration 2 RMS(Cart)= 0.01484377 RMS(Int)= 0.13743956 Iteration 3 RMS(Cart)= 0.00052053 RMS(Int)= 0.12451018 Iteration 4 RMS(Cart)= 0.00064084 RMS(Int)= 0.11057627 Iteration 5 RMS(Cart)= 0.00058234 RMS(Int)= 0.09913644 Iteration 6 RMS(Cart)= 0.00038386 RMS(Int)= 0.09193097 Iteration 7 RMS(Cart)= 0.00022330 RMS(Int)= 0.08774158 Iteration 8 RMS(Cart)= 0.00013616 RMS(Int)= 0.08515192 Iteration 9 RMS(Cart)= 0.00009534 RMS(Int)= 0.08329591 Iteration 10 RMS(Cart)= 0.00007597 RMS(Int)= 0.08177432 Iteration 11 RMS(Cart)= 0.00006552 RMS(Int)= 0.08042092 Iteration 12 RMS(Cart)= 0.00005905 RMS(Int)= 0.07916248 Iteration 13 RMS(Cart)= 0.00005458 RMS(Int)= 0.07796204 Iteration 14 RMS(Cart)= 0.00005125 RMS(Int)= 0.07679853 Iteration 15 RMS(Cart)= 0.00004862 RMS(Int)= 0.07565854 Iteration 16 RMS(Cart)= 0.00004646 RMS(Int)= 0.07453248 Iteration 17 RMS(Cart)= 0.00004464 RMS(Int)= 0.07341256 Iteration 18 RMS(Cart)= 0.00004307 RMS(Int)= 0.07229143 Iteration 19 RMS(Cart)= 0.00004170 RMS(Int)= 0.07116091 Iteration 20 RMS(Cart)= 0.00004051 RMS(Int)= 0.07001021 Iteration 21 RMS(Cart)= 0.00003944 RMS(Int)= 0.06882245 Iteration 22 RMS(Cart)= 0.00003855 RMS(Int)= 0.06756544 Iteration 23 RMS(Cart)= 0.00003784 RMS(Int)= 0.06616010 Iteration 24 RMS(Cart)= 0.00003741 RMS(Int)= 0.06428472 Iteration 25 RMS(Cart)= 0.00003772 RMS(Int)= 0.13721331 New curvilinear step failed, DQL= 3.14D+00 SP=-9.88D-01. ITry= 1 IFail=1 DXMaxC= 8.16D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00154942 RMS(Int)= 0.15071452 Iteration 2 RMS(Cart)= 0.01336112 RMS(Int)= 0.14597695 Iteration 3 RMS(Cart)= 0.00046817 RMS(Int)= 0.13302784 Iteration 4 RMS(Cart)= 0.00057852 RMS(Int)= 0.11906829 Iteration 5 RMS(Cart)= 0.00052263 RMS(Int)= 0.10767533 Iteration 6 RMS(Cart)= 0.00034220 RMS(Int)= 0.10053828 Iteration 7 RMS(Cart)= 0.00019922 RMS(Int)= 0.09638137 Iteration 8 RMS(Cart)= 0.00012187 RMS(Int)= 0.09380148 Iteration 9 RMS(Cart)= 0.00008557 RMS(Int)= 0.09194667 Iteration 10 RMS(Cart)= 0.00006827 RMS(Int)= 0.09042382 Iteration 11 RMS(Cart)= 0.00005891 RMS(Int)= 0.08906855 Iteration 12 RMS(Cart)= 0.00005309 RMS(Int)= 0.08780816 Iteration 13 RMS(Cart)= 0.00004907 RMS(Int)= 0.08660581 Iteration 14 RMS(Cart)= 0.00004607 RMS(Int)= 0.08544050 Iteration 15 RMS(Cart)= 0.00004371 RMS(Int)= 0.08429880 Iteration 16 RMS(Cart)= 0.00004176 RMS(Int)= 0.08317111 Iteration 17 RMS(Cart)= 0.00004012 RMS(Int)= 0.08204964 Iteration 18 RMS(Cart)= 0.00003871 RMS(Int)= 0.08092700 Iteration 19 RMS(Cart)= 0.00003747 RMS(Int)= 0.07979499 Iteration 20 RMS(Cart)= 0.00003640 RMS(Int)= 0.07864277 Iteration 21 RMS(Cart)= 0.00003544 RMS(Int)= 0.07745335 Iteration 22 RMS(Cart)= 0.00003464 RMS(Int)= 0.07619436 Iteration 23 RMS(Cart)= 0.00003400 RMS(Int)= 0.07478604 Iteration 24 RMS(Cart)= 0.00003361 RMS(Int)= 0.07290231 Iteration 25 RMS(Cart)= 0.00003389 RMS(Int)= 0.13213095 New curvilinear step failed, DQL= 3.14D+00 SP=-9.93D-01. ITry= 2 IFail=1 DXMaxC= 7.35D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00137719 RMS(Int)= 0.15881122 Iteration 2 RMS(Cart)= 0.01187668 RMS(Int)= 0.15448644 Iteration 3 RMS(Cart)= 0.00041721 RMS(Int)= 0.14151413 Iteration 4 RMS(Cart)= 0.00051596 RMS(Int)= 0.12753665 Iteration 5 RMS(Cart)= 0.00046297 RMS(Int)= 0.11620517 Iteration 6 RMS(Cart)= 0.00030103 RMS(Int)= 0.10914370 Iteration 7 RMS(Cart)= 0.00017531 RMS(Int)= 0.10502332 Iteration 8 RMS(Cart)= 0.00010762 RMS(Int)= 0.10245555 Iteration 9 RMS(Cart)= 0.00007578 RMS(Int)= 0.10060336 Iteration 10 RMS(Cart)= 0.00006055 RMS(Int)= 0.09908020 Iteration 11 RMS(Cart)= 0.00005228 RMS(Int)= 0.09772378 Iteration 12 RMS(Cart)= 0.00004712 RMS(Int)= 0.09646200 Iteration 13 RMS(Cart)= 0.00004356 RMS(Int)= 0.09525825 Iteration 14 RMS(Cart)= 0.00004089 RMS(Int)= 0.09409157 Iteration 15 RMS(Cart)= 0.00003879 RMS(Int)= 0.09294856 Iteration 16 RMS(Cart)= 0.00003706 RMS(Int)= 0.09181963 Iteration 17 RMS(Cart)= 0.00003560 RMS(Int)= 0.09069696 Iteration 18 RMS(Cart)= 0.00003434 RMS(Int)= 0.08957315 Iteration 19 RMS(Cart)= 0.00003325 RMS(Int)= 0.08843997 Iteration 20 RMS(Cart)= 0.00003229 RMS(Int)= 0.08728652 Iteration 21 RMS(Cart)= 0.00003145 RMS(Int)= 0.08609565 Iteration 22 RMS(Cart)= 0.00003072 RMS(Int)= 0.08483484 Iteration 23 RMS(Cart)= 0.00003016 RMS(Int)= 0.08342342 Iteration 24 RMS(Cart)= 0.00002982 RMS(Int)= 0.08152941 Iteration 25 RMS(Cart)= 0.00003008 RMS(Int)= 0.12702347 Iteration 26 RMS(Cart)= 0.00005358 RMS(Int)= 0.09805975 Iteration 27 RMS(Cart)= 0.00000809 RMS(Int)= 0.09692691 Iteration 28 RMS(Cart)= 0.00000933 RMS(Int)= 0.09573748 Iteration 29 RMS(Cart)= 0.00001058 RMS(Int)= 0.09441000 Iteration 30 RMS(Cart)= 0.00001193 RMS(Int)= 0.09263492 Iteration 31 RMS(Cart)= 0.00001384 RMS(Int)= 0.11804634 Iteration 32 RMS(Cart)= 0.00007819 RMS(Int)= 0.10705007 Iteration 33 RMS(Cart)= 0.00012215 RMS(Int)= 0.10132901 Iteration 34 RMS(Cart)= 0.00002481 RMS(Int)= 0.09914909 Iteration 35 RMS(Cart)= 0.00001713 RMS(Int)= 0.09791603 Iteration 36 RMS(Cart)= 0.00001691 RMS(Int)= 0.09676487 Iteration 37 RMS(Cart)= 0.00001713 RMS(Int)= 0.09563862 Iteration 38 RMS(Cart)= 0.00001747 RMS(Int)= 0.09451336 Iteration 39 RMS(Cart)= 0.00001785 RMS(Int)= 0.09337103 Iteration 40 RMS(Cart)= 0.00001826 RMS(Int)= 0.09218941 Iteration 41 RMS(Cart)= 0.00001870 RMS(Int)= 0.09092849 Iteration 42 RMS(Cart)= 0.00001920 RMS(Int)= 0.08948402 Iteration 43 RMS(Cart)= 0.00001992 RMS(Int)= 0.08731403 Iteration 44 RMS(Cart)= 0.00002154 RMS(Int)= 0.13576066 Iteration 45 RMS(Cart)= 0.00003475 RMS(Int)= 0.08913762 Iteration 46 RMS(Cart)= 0.00001995 RMS(Int)= 0.08594723 Iteration 47 RMS(Cart)= 0.00002291 RMS(Int)= 0.13865419 Iteration 48 RMS(Cart)= 0.00002958 RMS(Int)= 0.08556279 Iteration 49 RMS(Cart)= 0.00002388 RMS(Int)= 0.13802958 Iteration 50 RMS(Cart)= 0.00003049 RMS(Int)= 0.08670761 Iteration 51 RMS(Cart)= 0.00002281 RMS(Int)= 0.12363739 Iteration 52 RMS(Cart)= 0.00006205 RMS(Int)= 0.10145118 Iteration 53 RMS(Cart)= 0.00001483 RMS(Int)= 0.09345758 Iteration 54 RMS(Cart)= 0.00001495 RMS(Int)= 0.09210052 Iteration 55 RMS(Cart)= 0.00001595 RMS(Int)= 0.09029525 Iteration 56 RMS(Cart)= 0.00001748 RMS(Int)= 0.11195818 Iteration 57 RMS(Cart)= 0.00009328 RMS(Int)= 0.11313962 Iteration 58 RMS(Cart)= 0.00031598 RMS(Int)= 0.10984084 Iteration 59 RMS(Cart)= 0.00010719 RMS(Int)= 0.09802395 Iteration 60 RMS(Cart)= 0.00003233 RMS(Int)= 0.09679360 Iteration 61 RMS(Cart)= 0.00003054 RMS(Int)= 0.09562031 Iteration 62 RMS(Cart)= 0.00002934 RMS(Int)= 0.09447772 Iteration 63 RMS(Cart)= 0.00002847 RMS(Int)= 0.09335059 Iteration 64 RMS(Cart)= 0.00002779 RMS(Int)= 0.09222795 Iteration 65 RMS(Cart)= 0.00002723 RMS(Int)= 0.09109987 Iteration 66 RMS(Cart)= 0.00002678 RMS(Int)= 0.08995494 Iteration 67 RMS(Cart)= 0.00002641 RMS(Int)= 0.08877669 Iteration 68 RMS(Cart)= 0.00002613 RMS(Int)= 0.08753546 Iteration 69 RMS(Cart)= 0.00002593 RMS(Int)= 0.08616210 Iteration 70 RMS(Cart)= 0.00002593 RMS(Int)= 0.08439937 Iteration 71 RMS(Cart)= 0.00002641 RMS(Int)= 0.07312105 Iteration 72 RMS(Cart)= 0.00003776 RMS(Int)= 0.15193939 Iteration 73 RMS(Cart)= 0.00000937 RMS(Int)= 0.15067795 Iteration 74 RMS(Cart)= 0.00001054 RMS(Int)= 0.14912814 Iteration 75 RMS(Cart)= 0.00001212 RMS(Int)= 0.14468431 Iteration 76 RMS(Cart)= 0.00001830 RMS(Int)= 0.08025068 Iteration 77 RMS(Cart)= 0.00003060 RMS(Int)= 0.14396071 Iteration 78 RMS(Cart)= 0.00002032 RMS(Int)= 0.07835736 Iteration 79 RMS(Cart)= 0.00003209 RMS(Int)= 0.14659146 Iteration 80 RMS(Cart)= 0.00001692 RMS(Int)= 0.14416293 Iteration 81 RMS(Cart)= 0.00001926 RMS(Int)= 0.07994937 Iteration 82 RMS(Cart)= 0.00003052 RMS(Int)= 0.14477738 Iteration 83 RMS(Cart)= 0.00001937 RMS(Int)= 0.13518143 Iteration 84 RMS(Cart)= 0.00003560 RMS(Int)= 0.08987832 Iteration 85 RMS(Cart)= 0.00001926 RMS(Int)= 0.08771054 Iteration 86 RMS(Cart)= 0.00002096 RMS(Int)= 0.13538875 Iteration 87 RMS(Cart)= 0.00003548 RMS(Int)= 0.08951950 Iteration 88 RMS(Cart)= 0.00001947 RMS(Int)= 0.08669623 Iteration 89 RMS(Cart)= 0.00002201 RMS(Int)= 0.13771417 Iteration 90 RMS(Cart)= 0.00003131 RMS(Int)= 0.08680028 Iteration 91 RMS(Cart)= 0.00002251 RMS(Int)= 0.13359408 Iteration 92 RMS(Cart)= 0.00003898 RMS(Int)= 0.09142521 Iteration 93 RMS(Cart)= 0.00001714 RMS(Int)= 0.08962671 Iteration 94 RMS(Cart)= 0.00001854 RMS(Int)= 0.08980146 Iteration 95 RMS(Cart)= 0.00004588 RMS(Int)= 0.13529569 Iteration 96 RMS(Cart)= 0.00121541 RMS(Int)= 0.13449528 Iteration 97 RMS(Cart)= 0.00037479 RMS(Int)= 0.12028412 Iteration 98 RMS(Cart)= 0.00035242 RMS(Int)= 0.11098778 Iteration 99 RMS(Cart)= 0.00020499 RMS(Int)= 0.10589602 Iteration100 RMS(Cart)= 0.00011895 RMS(Int)= 0.10295444 New curvilinear step not converged. ITry= 3 IFail=1 DXMaxC= 6.81D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00120454 RMS(Int)= 0.16695922 Iteration 2 RMS(Cart)= 0.01039448 RMS(Int)= 0.16302102 Iteration 3 RMS(Cart)= 0.00036593 RMS(Int)= 0.15002915 Iteration 4 RMS(Cart)= 0.00045245 RMS(Int)= 0.13603735 Iteration 5 RMS(Cart)= 0.00040358 RMS(Int)= 0.12476413 Iteration 6 RMS(Cart)= 0.00026088 RMS(Int)= 0.11776924 Iteration 7 RMS(Cart)= 0.00015205 RMS(Int)= 0.11367947 Iteration 8 RMS(Cart)= 0.00009362 RMS(Int)= 0.11112141 Iteration 9 RMS(Cart)= 0.00006609 RMS(Int)= 0.10927112 Iteration 10 RMS(Cart)= 0.00005286 RMS(Int)= 0.10774751 Iteration 11 RMS(Cart)= 0.00004566 RMS(Int)= 0.10639001 Iteration 12 RMS(Cart)= 0.00004116 RMS(Int)= 0.10512702 Iteration 13 RMS(Cart)= 0.00003805 RMS(Int)= 0.10392206 Iteration 14 RMS(Cart)= 0.00003572 RMS(Int)= 0.10275424 Iteration 15 RMS(Cart)= 0.00003388 RMS(Int)= 0.10161017 Iteration 16 RMS(Cart)= 0.00003236 RMS(Int)= 0.10048023 Iteration 17 RMS(Cart)= 0.00003109 RMS(Int)= 0.09935660 Iteration 18 RMS(Cart)= 0.00002999 RMS(Int)= 0.09823188 Iteration 19 RMS(Cart)= 0.00002903 RMS(Int)= 0.09709781 Iteration 20 RMS(Cart)= 0.00002819 RMS(Int)= 0.09594343 Iteration 21 RMS(Cart)= 0.00002746 RMS(Int)= 0.09475152 Iteration 22 RMS(Cart)= 0.00002682 RMS(Int)= 0.09348938 Iteration 23 RMS(Cart)= 0.00002633 RMS(Int)= 0.09207568 Iteration 24 RMS(Cart)= 0.00002602 RMS(Int)= 0.09017431 Iteration 25 RMS(Cart)= 0.00002627 RMS(Int)= 0.12025810 Iteration 26 RMS(Cart)= 0.00004288 RMS(Int)= 0.10478664 Iteration 27 RMS(Cart)= 0.00000950 RMS(Int)= 0.10357265 Iteration 28 RMS(Cart)= 0.00001050 RMS(Int)= 0.10219770 Iteration 29 RMS(Cart)= 0.00001163 RMS(Int)= 0.10023905 Iteration 30 RMS(Cart)= 0.00001340 RMS(Int)= 0.12160092 Iteration 31 RMS(Cart)= 0.00004023 RMS(Int)= 0.10340473 Iteration 32 RMS(Cart)= 0.00001107 RMS(Int)= 0.10208123 Iteration 33 RMS(Cart)= 0.00001208 RMS(Int)= 0.10037630 Iteration 34 RMS(Cart)= 0.00001349 RMS(Int)= 0.08617783 Iteration 35 RMS(Cart)= 0.00002452 RMS(Int)= 0.13886373 Iteration 36 RMS(Cart)= 0.00001335 RMS(Int)= 0.13673925 Iteration 37 RMS(Cart)= 0.00001541 RMS(Int)= 0.08665538 Iteration 38 RMS(Cart)= 0.00002847 RMS(Int)= 0.13820955 Iteration 39 RMS(Cart)= 0.00001421 RMS(Int)= 0.13582514 Iteration 40 RMS(Cart)= 0.00001664 RMS(Int)= 0.08824671 Iteration 41 RMS(Cart)= 0.00002704 RMS(Int)= 0.13645453 Iteration 42 RMS(Cart)= 0.00001642 RMS(Int)= 0.13002471 Iteration 43 RMS(Cart)= 0.00002515 RMS(Int)= 0.09494748 Iteration 44 RMS(Cart)= 0.00002071 RMS(Int)= 0.08329666 Iteration 45 RMS(Cart)= 0.00003152 RMS(Int)= 0.14172788 Iteration 46 RMS(Cart)= 0.00001003 RMS(Int)= 0.14033752 Iteration 47 RMS(Cart)= 0.00001115 RMS(Int)= 0.13821858 Iteration 48 RMS(Cart)= 0.00001325 RMS(Int)= 0.08529081 Iteration 49 RMS(Cart)= 0.00002978 RMS(Int)= 0.13961153 Iteration 50 RMS(Cart)= 0.00001256 RMS(Int)= 0.13777179 Iteration 51 RMS(Cart)= 0.00001413 RMS(Int)= 0.08105789 Iteration 52 RMS(Cart)= 0.00003356 RMS(Int)= 0.14397312 Iteration 53 RMS(Cart)= 0.00000739 RMS(Int)= 0.14276120 Iteration 54 RMS(Cart)= 0.00000843 RMS(Int)= 0.14135357 Iteration 55 RMS(Cart)= 0.00001044 RMS(Int)= 0.13872009 Iteration 56 RMS(Cart)= 0.00001146 RMS(Int)= 0.08553544 Iteration 57 RMS(Cart)= 0.00002962 RMS(Int)= 0.13931325 Iteration 58 RMS(Cart)= 0.00001279 RMS(Int)= 0.13732422 Iteration 59 RMS(Cart)= 0.00001466 RMS(Int)= 0.08520531 Iteration 60 RMS(Cart)= 0.00002981 RMS(Int)= 0.13973920 Iteration 61 RMS(Cart)= 0.00001240 RMS(Int)= 0.13798951 Iteration 62 RMS(Cart)= 0.00001392 RMS(Int)= 0.05654228 New curvilinear step failed, DQL= 3.14D+00 SP=-9.99D-01. ITry= 4 IFail=1 DXMaxC= 5.72D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00103424 RMS(Int)= 0.17515013 Iteration 2 RMS(Cart)= 0.00890907 RMS(Int)= 0.17150202 Iteration 3 RMS(Cart)= 0.00031546 RMS(Int)= 0.15848482 Iteration 4 RMS(Cart)= 0.00038874 RMS(Int)= 0.14448832 Iteration 5 RMS(Cart)= 0.00034412 RMS(Int)= 0.13329500 Iteration 6 RMS(Cart)= 0.00022099 RMS(Int)= 0.12638021 Iteration 7 RMS(Cart)= 0.00012891 RMS(Int)= 0.12232854 Iteration 8 RMS(Cart)= 0.00007963 RMS(Int)= 0.11978426 Iteration 9 RMS(Cart)= 0.00005635 RMS(Int)= 0.11793964 Iteration 10 RMS(Cart)= 0.00004517 RMS(Int)= 0.11641658 Iteration 11 RMS(Cart)= 0.00003903 RMS(Int)= 0.11505870 Iteration 12 RMS(Cart)= 0.00003520 RMS(Int)= 0.11379501 Iteration 13 RMS(Cart)= 0.00003254 RMS(Int)= 0.11258926 Iteration 14 RMS(Cart)= 0.00003054 RMS(Int)= 0.11142063 Iteration 15 RMS(Cart)= 0.00002897 RMS(Int)= 0.11027576 Iteration 16 RMS(Cart)= 0.00002767 RMS(Int)= 0.10914505 Iteration 17 RMS(Cart)= 0.00002658 RMS(Int)= 0.10802068 Iteration 18 RMS(Cart)= 0.00002564 RMS(Int)= 0.10689521 Iteration 19 RMS(Cart)= 0.00002482 RMS(Int)= 0.10576037 Iteration 20 RMS(Cart)= 0.00002410 RMS(Int)= 0.10460514 Iteration 21 RMS(Cart)= 0.00002348 RMS(Int)= 0.10341220 Iteration 22 RMS(Cart)= 0.00002293 RMS(Int)= 0.10214855 Iteration 23 RMS(Cart)= 0.00002251 RMS(Int)= 0.10073195 Iteration 24 RMS(Cart)= 0.00002226 RMS(Int)= 0.09881929 Iteration 25 RMS(Cart)= 0.00002247 RMS(Int)= 0.11389462 Iteration 26 RMS(Cart)= 0.00003268 RMS(Int)= 0.11111188 Iteration 27 RMS(Cart)= 0.00001058 RMS(Int)= 0.10971024 Iteration 28 RMS(Cart)= 0.00001142 RMS(Int)= 0.10767027 Iteration 29 RMS(Cart)= 0.00001286 RMS(Int)= 0.11477400 Iteration 30 RMS(Cart)= 0.00003143 RMS(Int)= 0.11016822 Iteration 31 RMS(Cart)= 0.00001142 RMS(Int)= 0.10860875 Iteration 32 RMS(Cart)= 0.00001235 RMS(Int)= 0.10512923 Iteration 33 RMS(Cart)= 0.00001514 RMS(Int)= 0.11953058 Iteration 34 RMS(Cart)= 0.00002433 RMS(Int)= 0.10483575 Iteration 35 RMS(Cart)= 0.00001613 RMS(Int)= 0.11369431 Iteration 36 RMS(Cart)= 0.00003313 RMS(Int)= 0.11129835 Iteration 37 RMS(Cart)= 0.00001030 RMS(Int)= 0.10990835 Iteration 38 RMS(Cart)= 0.00001115 RMS(Int)= 0.10792581 Iteration 39 RMS(Cart)= 0.00001257 RMS(Int)= 0.11386737 Iteration 40 RMS(Cart)= 0.00003285 RMS(Int)= 0.11109945 Iteration 41 RMS(Cart)= 0.00001045 RMS(Int)= 0.10967544 Iteration 42 RMS(Cart)= 0.00001266 RMS(Int)= 0.10709971 Iteration 43 RMS(Cart)= 0.00001328 RMS(Int)= 0.11688574 Iteration 44 RMS(Cart)= 0.00002829 RMS(Int)= 0.10791185 Iteration 45 RMS(Cart)= 0.00001362 RMS(Int)= 0.10550903 Iteration 46 RMS(Cart)= 0.00001503 RMS(Int)= 0.11832356 Iteration 47 RMS(Cart)= 0.00002614 RMS(Int)= 0.10642835 Iteration 48 RMS(Cart)= 0.00001485 RMS(Int)= 0.10264840 Iteration 49 RMS(Cart)= 0.00001764 RMS(Int)= 0.12205084 Iteration 50 RMS(Cart)= 0.00002122 RMS(Int)= 0.10161628 Iteration 51 RMS(Cart)= 0.00001889 RMS(Int)= 0.12269170 Iteration 52 RMS(Cart)= 0.00002020 RMS(Int)= 0.10138301 Iteration 53 RMS(Cart)= 0.00001922 RMS(Int)= 0.12272138 Iteration 54 RMS(Cart)= 0.00002009 RMS(Int)= 0.10151999 Iteration 55 RMS(Cart)= 0.00001915 RMS(Int)= 0.12238430 Iteration 56 RMS(Cart)= 0.00002049 RMS(Int)= 0.10202088 Iteration 57 RMS(Cart)= 0.00001668 RMS(Int)= 0.12081954 Iteration 58 RMS(Cart)= 0.00002241 RMS(Int)= 0.10397361 Iteration 59 RMS(Cart)= 0.00001723 RMS(Int)= 0.04588300 New curvilinear step failed, DQL= 3.14D+00 SP=-9.98D-01. ITry= 5 IFail=1 DXMaxC= 4.91D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00086054 RMS(Int)= 0.18337803 Iteration 2 RMS(Cart)= 0.00742587 RMS(Int)= 0.18005117 Iteration 3 RMS(Cart)= 0.00026471 RMS(Int)= 0.16701425 Iteration 4 RMS(Cart)= 0.00032463 RMS(Int)= 0.15301205 Iteration 5 RMS(Cart)= 0.00028557 RMS(Int)= 0.14188053 Iteration 6 RMS(Cart)= 0.00018251 RMS(Int)= 0.13502446 Iteration 7 RMS(Cart)= 0.00010656 RMS(Int)= 0.13099866 Iteration 8 RMS(Cart)= 0.00006599 RMS(Int)= 0.12846264 Iteration 9 RMS(Cart)= 0.00004679 RMS(Int)= 0.12661984 Iteration 10 RMS(Cart)= 0.00003754 RMS(Int)= 0.12509671 Iteration 11 RMS(Cart)= 0.00003245 RMS(Int)= 0.12373820 Iteration 12 RMS(Cart)= 0.00002926 RMS(Int)= 0.12247375 Iteration 13 RMS(Cart)= 0.00002705 RMS(Int)= 0.12126724 Iteration 14 RMS(Cart)= 0.00002539 RMS(Int)= 0.12009787 Iteration 15 RMS(Cart)= 0.00002408 RMS(Int)= 0.11895232 Iteration 16 RMS(Cart)= 0.00002301 RMS(Int)= 0.11782097 Iteration 17 RMS(Cart)= 0.00002209 RMS(Int)= 0.11669600 Iteration 18 RMS(Cart)= 0.00002131 RMS(Int)= 0.11556995 Iteration 19 RMS(Cart)= 0.00002063 RMS(Int)= 0.11443453 Iteration 20 RMS(Cart)= 0.00002003 RMS(Int)= 0.11327870 Iteration 21 RMS(Cart)= 0.00001951 RMS(Int)= 0.11208505 Iteration 22 RMS(Cart)= 0.00001906 RMS(Int)= 0.11082043 Iteration 23 RMS(Cart)= 0.00001871 RMS(Int)= 0.10940201 Iteration 24 RMS(Cart)= 0.00001850 RMS(Int)= 0.10748244 Iteration 25 RMS(Cart)= 0.00001868 RMS(Int)= 0.10628353 Iteration 26 RMS(Cart)= 0.00002576 RMS(Int)= 0.11869350 Iteration 27 RMS(Cart)= 0.00000973 RMS(Int)= 0.11715626 Iteration 28 RMS(Cart)= 0.00000880 RMS(Int)= 0.11487695 Iteration 29 RMS(Cart)= 0.00001185 RMS(Int)= 0.10918633 Iteration 30 RMS(Cart)= 0.00002229 RMS(Int)= 0.11552499 Iteration 31 RMS(Cart)= 0.00001203 RMS(Int)= 0.11216297 Iteration 32 RMS(Cart)= 0.00001407 RMS(Int)= 0.11241522 Iteration 33 RMS(Cart)= 0.00001887 RMS(Int)= 0.11172726 Iteration 34 RMS(Cart)= 0.00001526 RMS(Int)= 0.11168779 Iteration 35 RMS(Cart)= 0.00001925 RMS(Int)= 0.11297457 Iteration 36 RMS(Cart)= 0.00001401 RMS(Int)= 0.07205007 Iteration 37 RMS(Cart)= 0.00000009 RMS(Int)= 0.05929459 ITry= 6 IFail=0 DXMaxC= 4.10D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26066 0.00595 0.00000 0.00726 0.00363 2.26429 R2 2.26268 -0.00001 0.00000 0.00070 0.00035 2.26304 R3 2.54789 0.00326 0.00000 0.00703 0.00424 2.55213 R4 2.87738 -0.00263 0.00000 -0.00488 -0.00245 2.87493 R5 2.81250 -0.00063 0.00000 0.01362 0.00746 2.81996 R6 2.66878 -0.01205 0.00000 -0.03582 -0.01824 2.65054 R7 2.86777 0.00086 0.00000 -0.00559 -0.00234 2.86542 R8 2.57208 0.00106 0.00000 -0.00019 0.00025 2.57234 R9 2.02901 -0.00016 0.00000 0.00032 0.00016 2.02917 R10 2.04118 0.00093 0.00000 0.00366 0.00169 2.04287 R11 2.91051 0.00065 0.00000 -0.00070 0.00021 2.91072 R12 2.89291 -0.00032 0.00000 0.00743 0.00622 2.89912 R13 4.01795 -0.00021 0.00000 0.00167 0.00118 4.01914 R14 2.62800 0.00449 0.00000 0.00250 0.00135 2.62934 R15 2.05471 -0.00288 0.00000 -0.01329 0.00083 2.05554 R16 2.83576 0.00147 0.00000 -0.00372 -0.00246 2.83331 R17 5.08440 0.00772 0.00000 0.06019 0.02995 5.11435 R18 3.30158 0.00267 0.00000 0.06073 0.02341 3.32498 R19 2.02478 0.00006 0.00000 -0.00010 -0.00005 2.02473 R20 3.89731 -0.00040 0.00000 0.02830 0.01430 3.91161 R21 4.90704 0.00023 0.00000 0.02086 0.01071 4.91776 R22 2.04031 0.00067 0.00000 -0.00074 -0.00037 2.03994 R23 2.06440 -0.00124 0.00000 -0.00007 -0.00003 2.06437 R24 2.92858 0.00256 0.00000 0.00478 0.00195 2.93053 R25 2.04189 -0.00025 0.00000 -0.00088 -0.00044 2.04145 R26 2.04883 -0.00009 0.00000 -0.00024 -0.00012 2.04871 R27 2.09974 0.00043 0.00000 0.01172 0.00418 2.10392 R28 2.82861 0.00034 0.00000 -0.00506 -0.00202 2.82659 R29 1.97169 0.01184 0.00000 0.01568 0.00605 1.97774 A1 2.19387 0.00139 0.00000 0.00272 0.00147 2.19534 A2 2.23337 0.00231 0.00000 0.00321 0.00171 2.23508 A3 1.85563 -0.00370 0.00000 -0.00571 -0.00308 1.85256 A4 2.05262 0.00092 0.00000 -0.00375 -0.00151 2.05110 A5 2.42261 -0.00088 0.00000 0.00419 0.00242 2.42503 A6 1.80580 -0.00013 0.00000 -0.00101 -0.00118 1.80462 A7 1.93892 0.00097 0.00000 0.00002 0.00037 1.93930 A8 2.09183 0.00181 0.00000 0.00674 0.00313 2.09496 A9 2.08694 -0.00083 0.00000 -0.00360 -0.00172 2.08522 A10 2.09508 -0.00096 0.00000 -0.00522 -0.00250 2.09257 A11 1.93068 0.00061 0.00000 0.00697 0.00338 1.93405 A12 1.87936 0.00052 0.00000 0.00836 0.00376 1.88312 A13 1.75392 -0.00035 0.00000 -0.00703 -0.00312 1.75081 A14 1.32692 -0.00072 0.00000 -0.01336 -0.00580 1.32112 A15 1.93131 -0.00001 0.00000 -0.00811 -0.00401 1.92730 A16 1.93104 -0.00063 0.00000 0.00481 0.00246 1.93351 A17 2.02844 -0.00006 0.00000 -0.00370 -0.00183 2.02661 A18 2.46468 -0.00008 0.00000 -0.00220 -0.00134 2.46333 A19 2.13433 -0.00407 0.00000 -0.03582 -0.01236 2.12197 A20 2.12481 -0.00168 0.00000 -0.00197 -0.00054 2.12427 A21 1.66983 -0.00093 0.00000 -0.02059 -0.00972 1.66011 A22 1.78523 0.00170 0.00000 -0.02139 -0.01323 1.77200 A23 2.01924 0.00562 0.00000 0.04099 0.01445 2.03369 A24 1.78161 0.00328 0.00000 -0.00317 -0.00472 1.77689 A25 1.34280 -0.00038 0.00000 0.00247 0.00166 1.34446 A26 1.42984 0.00113 0.00000 0.00952 0.00397 1.43381 A27 2.07321 -0.00096 0.00000 0.00311 0.00126 2.07447 A28 2.10951 0.00071 0.00000 -0.00319 -0.00156 2.10794 A29 2.09453 0.00027 0.00000 -0.00113 -0.00039 2.09414 A30 1.89720 -0.00053 0.00000 0.00644 0.00371 1.90091 A31 1.85844 -0.00078 0.00000 -0.01071 -0.00570 1.85274 A32 1.97170 0.00208 0.00000 0.00702 0.00327 1.97497 A33 1.87623 0.00048 0.00000 -0.00064 -0.00035 1.87588 A34 1.92753 -0.00040 0.00000 0.00314 0.00083 1.92837 A35 1.92905 -0.00092 0.00000 -0.00588 -0.00207 1.92698 A36 1.97700 -0.00099 0.00000 0.00474 0.00235 1.97936 A37 1.91573 0.00054 0.00000 -0.00242 -0.00159 1.91414 A38 1.87454 -0.00001 0.00000 0.00066 0.00072 1.87526 A39 1.90006 0.00086 0.00000 -0.00440 -0.00233 1.89773 A40 1.91073 -0.00021 0.00000 0.00224 0.00127 1.91200 A41 1.88356 -0.00018 0.00000 -0.00096 -0.00049 1.88307 A42 2.08611 -0.00155 0.00000 -0.00498 -0.00159 2.08453 A43 1.81374 0.00069 0.00000 0.01346 0.00655 1.82029 A44 1.73869 0.00042 0.00000 0.00503 0.00234 1.74103 A45 1.85155 -0.00017 0.00000 -0.00910 -0.00494 1.84660 A46 2.01334 0.00190 0.00000 0.00214 0.00079 2.01413 A47 3.55243 0.00111 0.00000 0.01849 0.00889 3.56132 A48 2.01661 -0.00128 0.00000 0.00037 0.00026 2.01687 A49 0.76399 -0.00001 0.00000 0.00457 0.00314 0.76712 A50 0.96171 -0.00028 0.00000 -0.00052 0.00053 0.96224 A51 2.70889 -0.00164 0.00000 0.00507 0.00156 2.71044 A52 1.88523 0.00250 0.00000 0.01719 0.00932 1.89455 A53 2.36681 -0.00643 0.00000 -0.01421 -0.00019 2.36662 A54 1.59282 -0.00096 0.00000 -0.00128 -0.00044 1.59237 A55 0.34940 0.00497 0.00000 0.01456 -0.00074 0.34866 A56 4.25204 -0.00394 0.00000 0.00298 0.00913 4.26117 A57 2.56323 0.00244 0.00000 0.03500 0.01455 2.57778 A58 2.58630 -0.00891 0.00000 -0.02073 0.00200 2.58830 A59 3.14158 0.01026 0.00000 0.03087 0.00001 3.14159 D1 -2.85722 0.00009 0.00000 0.00887 0.00459 -2.85263 D2 0.30971 -0.00008 0.00000 0.00032 0.00002 0.30973 D3 0.42851 -0.00067 0.00000 0.00475 0.00236 0.43088 D4 -1.62980 -0.00008 0.00000 0.00896 0.00460 -1.62519 D5 2.63678 0.00120 0.00000 0.00859 0.00434 2.64112 D6 -2.73918 -0.00051 0.00000 0.01355 0.00706 -2.73212 D7 1.48570 0.00008 0.00000 0.01776 0.00930 1.49500 D8 -0.53091 0.00135 0.00000 0.01739 0.00904 -0.52187 D9 -3.13769 -0.00129 0.00000 -0.02447 -0.01188 3.13361 D10 0.06130 -0.00008 0.00000 -0.01707 -0.00852 0.05278 D11 0.36864 0.00092 0.00000 -0.03913 -0.02152 0.34712 D12 2.80168 0.00152 0.00000 0.03502 0.01715 2.81883 D13 0.23845 -0.00092 0.00000 0.00002 0.00260 0.24105 D14 -2.85021 -0.00060 0.00000 -0.04962 -0.02634 -2.87655 D15 -0.41716 0.00000 0.00000 0.02453 0.01233 -0.40484 D16 -2.98040 -0.00244 0.00000 -0.01047 -0.00222 -2.98262 D17 2.93868 0.00046 0.00000 -0.01830 -0.00921 2.92946 D18 0.82627 -0.00022 0.00000 -0.01781 -0.00870 0.81757 D19 -1.30390 -0.00019 0.00000 -0.01366 -0.00667 -1.31057 D20 -1.61368 0.00001 0.00000 -0.01277 -0.00609 -1.61978 D21 -0.34925 0.00054 0.00000 -0.03494 -0.01772 -0.36698 D22 -2.46166 -0.00014 0.00000 -0.03445 -0.01722 -2.47887 D23 1.69136 -0.00012 0.00000 -0.03030 -0.01518 1.67618 D24 1.38157 0.00009 0.00000 -0.02941 -0.01461 1.36697 D25 -0.15580 0.00054 0.00000 -0.00290 -0.00140 -0.15721 D26 2.86893 0.00073 0.00000 -0.01480 -0.00800 2.86093 D27 3.13281 0.00045 0.00000 0.01367 0.00708 3.13989 D28 -0.12564 0.00064 0.00000 0.00177 0.00048 -0.12516 D29 -0.89691 0.00143 0.00000 0.03143 0.01492 -0.88199 D30 -3.02461 0.00061 0.00000 0.03560 0.01746 -3.00715 D31 1.21513 0.00054 0.00000 0.03766 0.01849 1.23362 D32 -3.00892 0.00036 0.00000 0.02247 0.01082 -2.99810 D33 1.14657 -0.00046 0.00000 0.02663 0.01336 1.15993 D34 -0.89688 -0.00053 0.00000 0.02870 0.01439 -0.88249 D35 1.05294 0.00130 0.00000 0.02622 0.01254 1.06548 D36 -1.07476 0.00048 0.00000 0.03039 0.01508 -1.05968 D37 -3.11821 0.00042 0.00000 0.03245 0.01611 -3.10210 D38 0.66596 0.00088 0.00000 0.01940 0.00973 0.67569 D39 -1.46175 0.00005 0.00000 0.02356 0.01228 -1.44947 D40 2.77799 -0.00001 0.00000 0.02563 0.01330 2.79130 D41 -2.66876 0.00100 0.00000 0.00276 0.00093 -2.66782 D42 -0.63002 0.00082 0.00000 0.01014 0.00462 -0.62540 D43 1.54194 0.00000 0.00000 -0.00213 -0.00178 1.54015 D44 -0.62842 0.00127 0.00000 0.00900 0.00415 -0.62426 D45 1.41032 0.00109 0.00000 0.01638 0.00784 1.41816 D46 -2.70091 0.00027 0.00000 0.00412 0.00144 -2.69947 D47 1.59304 0.00063 0.00000 -0.00114 -0.00079 1.59226 D48 -2.65140 0.00045 0.00000 0.00623 0.00290 -2.64850 D49 -0.47945 -0.00037 0.00000 -0.00603 -0.00350 -0.48295 D50 2.50187 0.00066 0.00000 0.00691 0.00321 2.50508 D51 0.73995 0.00071 0.00000 0.00983 0.00426 0.74421 D52 2.78097 0.00129 0.00000 -0.02452 -0.01318 2.76779 D53 -0.24479 0.00107 0.00000 -0.01259 -0.00656 -0.25135 D54 -0.47033 0.00016 0.00000 0.01451 0.00687 -0.46346 D55 2.78709 -0.00006 0.00000 0.02644 0.01350 2.80059 D56 0.89337 -0.00080 0.00000 0.00488 0.00289 0.89626 D57 -2.13240 -0.00102 0.00000 0.01682 0.00952 -2.12288 D58 1.06611 0.00222 0.00000 0.01239 0.00342 1.06953 D59 -1.95965 0.00200 0.00000 0.02433 0.01004 -1.94961 D60 2.47513 0.00071 0.00000 0.01192 0.00524 2.48036 D61 -1.79141 0.00061 0.00000 0.00880 0.00369 -1.78772 D62 0.32923 0.00020 0.00000 -0.00152 -0.00078 0.32845 D63 -0.76936 -0.00089 0.00000 0.04414 0.02278 -0.74658 D64 1.24728 -0.00100 0.00000 0.04101 0.02123 1.26852 D65 -2.91526 -0.00141 0.00000 0.03069 0.01677 -2.89849 D66 0.92853 0.00165 0.00000 0.03464 0.01574 0.94427 D67 2.94517 0.00155 0.00000 0.03151 0.01420 2.95937 D68 -1.21737 0.00114 0.00000 0.02119 0.00973 -1.20764 D69 0.73864 -0.00204 0.00000 0.03126 0.01838 0.75701 D70 2.75528 -0.00214 0.00000 0.02814 0.01683 2.77211 D71 -1.40726 -0.00256 0.00000 0.01782 0.01236 -1.39490 D72 1.90905 0.00079 0.00000 0.06306 0.03259 1.94165 D73 -0.56510 -0.00042 0.00000 -0.00955 -0.00531 -0.57041 D74 2.17756 0.00271 0.00000 -0.02622 -0.01736 2.16020 D75 -0.26852 0.00451 0.00000 0.10857 0.04996 -0.21856 D76 -2.74267 0.00331 0.00000 0.03596 0.01206 -2.73061 D77 -0.00001 0.00643 0.00000 0.01930 0.00001 0.00000 D78 -2.25685 -0.00073 0.00000 0.06532 0.03406 -2.22279 D79 1.55219 -0.00194 0.00000 -0.00729 -0.00385 1.54834 D80 -1.98834 0.00119 0.00000 -0.02395 -0.01589 -2.00423 D81 -0.99111 0.00216 0.00000 -0.02380 -0.01546 -1.00657 D82 1.11828 0.00057 0.00000 -0.02346 -0.01489 1.10340 D83 0.38132 -0.00104 0.00000 -0.02195 -0.01027 0.37105 D84 2.51776 -0.00039 0.00000 -0.02504 -0.01242 2.50534 D85 -1.71016 -0.00023 0.00000 -0.02746 -0.01363 -1.72379 D86 -1.74762 -0.00152 0.00000 -0.03753 -0.01801 -1.76564 D87 0.38881 -0.00087 0.00000 -0.04062 -0.02016 0.36865 D88 2.44408 -0.00072 0.00000 -0.04304 -0.02137 2.42271 D89 2.46159 -0.00129 0.00000 -0.03501 -0.01680 2.44479 D90 -1.68516 -0.00064 0.00000 -0.03809 -0.01895 -1.70410 D91 0.37011 -0.00048 0.00000 -0.04052 -0.02016 0.34995 D92 2.21415 -0.00152 0.00000 -0.00324 -0.00089 2.21325 D93 1.72653 -0.00206 0.00000 -0.00257 -0.00014 1.72639 D94 0.58233 0.00120 0.00000 -0.02021 -0.01012 0.57220 D95 -2.83571 0.00040 0.00000 0.00745 0.00378 -2.83194 D96 2.83912 0.00072 0.00000 -0.02143 -0.00988 2.82924 D97 -0.57892 -0.00009 0.00000 0.00624 0.00402 -0.57490 D98 -2.70765 0.00090 0.00000 0.01251 0.00676 -2.70089 D99 -2.93788 0.00073 0.00000 -0.00039 0.00084 -2.93705 D100 2.55288 0.00094 0.00000 -0.01515 -0.00629 2.54660 D101 2.29414 0.00039 0.00000 -0.01592 -0.00647 2.28766 D102 -0.95927 0.00194 0.00000 0.00742 0.00180 -0.95747 D103 -1.40754 0.00320 0.00000 0.00560 -0.00154 -1.40908 D104 -1.06710 0.00199 0.00000 0.00711 0.00205 -1.06504 D105 -1.51537 0.00324 0.00000 0.00528 -0.00128 -1.51665 D106 2.98189 -0.00064 0.00000 0.05637 0.02983 3.01172 D107 -0.48850 0.00000 0.00000 -1.16587 0.24439 -0.24411 Item Value Threshold Converged? Maximum Force 0.012054 0.000450 NO RMS Force 0.002327 0.000300 NO Maximum Displacement 0.040957 0.001800 NO RMS Displacement 0.007922 0.001200 NO Predicted change in Energy=-1.029334D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.403344 1.271557 -0.720320 2 8 0 0.691835 5.625122 -0.233799 3 6 0 0.835153 4.470198 -0.516161 4 6 0 0.381432 2.170830 -0.614759 5 8 0 -0.155175 3.562660 -0.655988 6 6 0 4.425467 3.740137 -1.287316 7 6 0 3.452415 4.266680 -0.250426 8 6 0 4.348908 1.613752 -0.243395 9 6 0 4.759816 2.420675 -1.299798 10 1 0 4.735258 4.378399 -2.093340 11 1 0 5.230238 1.982392 -2.156885 12 1 0 4.276623 0.533324 -0.346522 13 1 0 3.454233 5.347619 -0.235911 14 6 0 4.093099 2.174447 1.123406 15 1 0 3.239543 1.672586 1.553373 16 1 0 4.965463 1.913717 1.727038 17 6 0 3.875936 3.709937 1.121852 18 1 0 3.126910 3.955125 1.860679 19 1 0 4.797234 4.206908 1.403934 20 6 0 2.130914 3.732136 -0.817449 21 1 0 2.230033 3.791547 -1.924781 22 6 0 1.749636 2.357185 -0.368610 23 1 0 2.598240 1.744704 -0.361192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.515490 0.000000 3 C 3.436111 1.197547 0.000000 4 C 1.198210 3.489071 2.345779 0.000000 5 O 2.305402 2.269234 1.350528 1.492259 0.000000 6 C 5.452778 4.313128 3.744065 4.389679 4.627349 7 C 4.904940 3.076759 2.638578 3.735808 3.697949 8 C 4.788366 5.428201 4.536536 4.023570 4.924961 9 C 5.321136 5.287088 4.496400 4.438688 5.086822 10 H 6.159779 4.621847 4.207937 5.100526 5.162145 11 H 5.857154 6.129016 5.310172 5.091619 5.809700 12 H 4.752557 6.228147 5.231775 4.233898 5.377125 13 H 5.632924 2.776302 2.776326 4.435947 4.048502 14 C 4.942927 5.031676 4.309625 4.098501 4.810531 15 H 4.312902 5.030640 4.229740 3.621856 4.469649 16 H 5.935151 5.990267 5.350420 5.153976 5.883771 17 C 5.258472 3.955278 3.536587 4.194786 4.408204 18 H 5.130865 3.620127 3.341679 4.104772 4.154482 19 H 6.338355 4.641961 4.410688 5.264983 5.402285 20 C 3.533603 2.448467 1.521350 2.353604 2.298041 21 H 3.838718 2.930439 2.095344 2.785715 2.711354 22 C 2.436721 3.437519 2.307136 1.402605 2.272457 23 H 3.059795 4.325304 3.249740 2.271589 3.312576 6 7 8 9 10 6 C 0.000000 7 C 1.516317 0.000000 8 C 2.370052 2.800317 0.000000 9 C 1.361221 2.493634 1.391388 0.000000 10 H 1.073789 2.248220 3.348856 2.112580 0.000000 11 H 2.119781 3.466007 2.138711 1.071441 2.447426 12 H 3.345279 3.824460 1.087742 2.168941 4.248096 13 H 2.152382 1.081039 3.839566 3.376893 2.455698 14 C 2.893689 2.583666 1.499320 2.525284 3.951864 15 H 3.708193 3.166754 2.112469 3.318351 4.780910 16 H 3.565633 3.425801 2.086319 3.075880 4.552245 17 C 2.471232 1.540286 2.545897 2.882330 3.394515 18 H 3.412088 2.158653 3.376749 3.874214 4.289546 19 H 2.756613 2.132843 3.104698 3.240709 3.502024 20 C 2.342181 1.534150 3.120351 2.977200 2.971222 21 H 2.286686 2.126836 3.472677 2.944435 2.578557 22 C 3.149071 2.561171 2.706397 3.151559 3.996741 23 H 2.859758 2.665004 1.759506 2.451597 3.808350 11 12 13 14 15 11 H 0.000000 12 H 2.507308 0.000000 13 H 4.262521 4.885284 0.000000 14 C 3.477108 2.210804 3.510686 0.000000 15 H 4.221950 2.446028 4.093104 1.079488 0.000000 16 H 3.893544 2.584500 4.234226 1.092415 1.751315 17 C 3.945714 3.522434 2.168723 1.550771 2.177615 18 H 4.945350 4.231111 2.538084 2.155900 2.305886 19 H 4.220829 4.102481 2.407066 2.169193 2.978510 20 C 3.802828 3.880495 2.167751 3.169146 3.330406 21 H 3.511145 4.158779 2.602365 3.921412 4.196029 22 C 3.931029 3.116507 3.444700 2.784120 2.526364 23 H 3.195062 2.069934 3.705323 2.150190 2.020403 16 17 18 19 20 16 H 0.000000 17 C 2.186258 0.000000 18 H 2.750542 1.080288 0.000000 19 H 2.321943 1.084131 1.749855 0.000000 20 C 4.220869 2.608924 2.866025 3.502743 0.000000 21 H 4.934025 3.463759 3.893694 4.224144 1.113346 22 C 3.863929 2.927894 3.069206 3.981361 1.495768 23 H 3.161173 2.773818 3.178390 3.743487 2.091997 21 22 23 21 H 0.000000 22 C 2.170218 0.000000 23 H 2.601914 1.046574 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.514116 2.217925 0.043691 2 8 0 -1.920533 -2.250255 -0.225886 3 6 0 -1.665169 -1.111662 0.043395 4 6 0 -1.839575 1.227624 0.041357 5 8 0 -2.545076 -0.087224 0.058123 6 6 0 1.891428 -0.791778 1.168702 7 6 0 0.970570 -1.233941 0.048108 8 6 0 2.183378 1.289984 0.074089 9 6 0 2.382912 0.477502 1.185853 10 1 0 2.037205 -1.433655 2.017092 11 1 0 2.814832 0.886168 2.077158 12 1 0 2.234804 2.374238 0.144334 13 1 0 0.840569 -2.307083 0.058613 14 6 0 1.999694 0.715973 -1.298766 15 1 0 1.262320 1.301266 -1.826976 16 1 0 2.953993 0.848310 -1.813714 17 6 0 1.595850 -0.781226 -1.284767 18 1 0 0.900752 -0.960618 -2.092034 19 1 0 2.472586 -1.395083 -1.457549 20 6 0 -0.325389 -0.524565 0.461500 21 1 0 -0.346647 -0.556130 1.574196 22 6 0 -0.486977 0.869460 -0.056095 23 1 0 0.427042 1.374787 0.011212 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2972198 0.6873611 0.5477609 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 798.0745128368 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 4.20D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\final project\Dielsalder_react_prod_ENDO_Qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001751 -0.000039 0.001338 Ang= -0.25 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.510878142 A.U. after 15 cycles NFock= 15 Conv=0.46D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.002405246 -0.003286801 0.000826575 2 8 -0.000306549 -0.000173473 -0.000383991 3 6 0.003707506 0.004676895 0.001397630 4 6 0.009438057 0.000060997 0.003012872 5 8 0.000654455 -0.002143259 0.000265247 6 6 -0.000787698 0.000663959 0.000746805 7 6 0.005914613 0.000559156 -0.002602650 8 6 -0.002084459 -0.004883504 0.005746763 9 6 0.003997992 0.000423702 -0.002950163 10 1 -0.000391379 -0.000113235 -0.000054796 11 1 -0.000173103 -0.000200972 -0.000039291 12 1 0.009437262 0.008366937 -0.000952621 13 1 -0.001245892 0.000421615 0.000123058 14 6 0.003396224 0.000500622 -0.000802073 15 1 -0.000260987 -0.000072458 0.000861724 16 1 -0.000123092 0.000363911 -0.001372937 17 6 -0.002720619 0.002010044 0.002907316 18 1 -0.000587680 -0.000043412 -0.000758841 19 1 -0.000262243 -0.000218067 0.000759924 20 6 -0.003804888 -0.000349263 0.001839471 21 1 -0.001436983 -0.000410417 0.002708903 22 6 -0.006725240 0.029712535 -0.011567955 23 1 -0.013230050 -0.035865512 0.000289032 ------------------------------------------------------------------- Cartesian Forces: Max 0.035865512 RMS 0.006635191 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011590373 RMS 0.002092694 Search for a saddle point. Step number 57 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 56 57 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01214 -0.00024 0.00039 0.00239 0.01005 Eigenvalues --- 0.01107 0.01372 0.01485 0.01748 0.01977 Eigenvalues --- 0.02316 0.02450 0.02540 0.02835 0.03244 Eigenvalues --- 0.03315 0.03572 0.03757 0.03979 0.04113 Eigenvalues --- 0.04261 0.04471 0.04937 0.05750 0.06054 Eigenvalues --- 0.06728 0.07733 0.07986 0.08073 0.08813 Eigenvalues --- 0.10577 0.12032 0.12263 0.12377 0.13084 Eigenvalues --- 0.13505 0.14698 0.16356 0.16878 0.17758 Eigenvalues --- 0.21303 0.21825 0.23024 0.24053 0.24498 Eigenvalues --- 0.24730 0.25084 0.27241 0.28003 0.29295 Eigenvalues --- 0.29644 0.30028 0.30679 0.30809 0.31710 Eigenvalues --- 0.33469 0.34625 0.35594 0.35645 0.44088 Eigenvalues --- 0.55565 0.85532 0.869031000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D107 A59 A58 R18 A55 1 0.60785 0.30467 -0.25603 0.24632 0.17644 D75 A56 D103 D105 R15 1 0.14934 -0.13813 0.13598 0.12788 -0.12705 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00215 -0.00186 0.01408 -0.01214 2 R2 -0.00224 0.00392 0.00085 -0.00024 3 R3 -0.00054 -0.04667 -0.00216 0.00039 4 R4 0.01518 0.01274 0.00038 0.00239 5 R5 0.02489 0.00978 -0.00994 0.01005 6 R6 -0.00289 0.02640 -0.01143 0.01107 7 R7 0.00787 -0.00254 0.00094 0.01372 8 R8 -0.00855 0.00100 0.00389 0.01485 9 R9 -0.00221 0.00039 -0.00078 0.01748 10 R10 -0.02745 -0.00461 0.00096 0.01977 11 R11 0.00866 -0.01419 -0.00147 0.02316 12 R12 -0.15045 -0.05364 0.00301 0.02450 13 R13 -0.17289 0.00817 0.00426 0.02540 14 R14 -0.03214 -0.02908 -0.00007 0.02835 15 R15 -0.01380 -0.12705 -0.00092 0.03244 16 R16 -0.03645 0.01043 0.00095 0.03315 17 R17 -0.09091 0.01648 0.00040 0.03572 18 R18 -0.11305 0.24632 0.00017 0.03757 19 R19 -0.00248 -0.00034 0.00100 0.03979 20 R20 -0.17066 0.05392 -0.00261 0.04113 21 R21 -0.01423 -0.03275 0.00098 0.04261 22 R22 -0.00452 -0.00246 -0.00048 0.04471 23 R23 -0.00305 0.00281 -0.00013 0.04937 24 R24 -0.01802 0.00766 -0.00340 0.05750 25 R25 -0.00442 0.00049 -0.00024 0.06054 26 R26 -0.00401 -0.00076 -0.00411 0.06728 27 R27 0.07173 0.00088 -0.00111 0.07733 28 R28 -0.00881 0.01900 -0.00116 0.07986 29 R29 0.02138 -0.05502 -0.00057 0.08073 30 A1 0.00711 0.00521 0.00158 0.08813 31 A2 -0.01257 -0.02454 -0.00371 0.10577 32 A3 0.00629 0.01920 0.00207 0.12032 33 A4 0.00402 -0.02052 0.00173 0.12263 34 A5 0.00309 -0.00559 -0.00274 0.12377 35 A6 -0.00422 0.02743 0.00265 0.13084 36 A7 -0.00645 -0.01003 -0.00511 0.13505 37 A8 0.00419 0.01276 -0.00546 0.14698 38 A9 0.00294 -0.00740 0.00389 0.16356 39 A10 -0.00866 -0.00621 0.00717 0.16878 40 A11 -0.02212 -0.00768 0.00111 0.17758 41 A12 -0.01225 0.01635 0.00703 0.21303 42 A13 0.13090 -0.00562 0.00058 0.21825 43 A14 0.06268 0.00686 0.00396 0.23024 44 A15 0.01309 0.00165 0.00113 0.24053 45 A16 0.06494 -0.00872 0.00576 0.24498 46 A17 -0.16620 0.00364 0.00136 0.24730 47 A18 -0.13417 0.01169 -0.00152 0.25084 48 A19 0.05092 -0.04279 -0.00237 0.27241 49 A20 0.05043 0.00183 0.00317 0.28003 50 A21 0.12005 0.00308 -0.00224 0.29295 51 A22 0.13489 0.05085 0.00117 0.29644 52 A23 -0.09815 0.04058 -0.00080 0.30028 53 A24 -0.03238 0.02881 -0.00022 0.30679 54 A25 -0.14148 -0.01979 -0.00208 0.30809 55 A26 -0.15602 0.01051 0.00416 0.31710 56 A27 -0.01815 -0.00913 -0.00261 0.33469 57 A28 0.00523 0.00326 0.00004 0.34625 58 A29 0.01056 0.00636 -0.00019 0.35594 59 A30 0.02795 -0.01574 -0.00052 0.35645 60 A31 -0.01299 0.00256 0.00113 0.44088 61 A32 -0.02590 0.01389 0.00226 0.55565 62 A33 -0.00502 0.00184 -0.00189 0.85532 63 A34 -0.00506 0.01837 0.00201 0.86903 64 A35 0.02186 -0.02221 0.000001000.00000 65 A36 0.00449 -0.00817 0.000001000.00000 66 A37 -0.01848 -0.00154 0.000001000.00000 67 A38 0.01726 0.00577 0.000001000.00000 68 A39 -0.00217 0.00454 0.000001000.00000 69 A40 -0.00101 -0.00174 0.000001000.00000 70 A41 -0.00014 0.00150 0.000001000.00000 71 A42 0.07443 -0.04567 0.000001000.00000 72 A43 -0.00135 -0.00720 0.000001000.00000 73 A44 -0.00448 0.01144 0.000001000.00000 74 A45 -0.06476 0.03689 0.000001000.00000 75 A46 0.06423 -0.02552 0.000001000.00000 76 A47 -0.00583 0.00424 0.000001000.00000 77 A48 -0.08678 0.03768 0.000001000.00000 78 A49 0.00911 -0.02987 0.000001000.00000 79 A50 -0.01960 -0.01585 0.000001000.00000 80 A51 -0.04931 0.06760 0.000001000.00000 81 A52 0.01508 -0.02677 0.000001000.00000 82 A53 -0.03292 -0.11136 0.000001000.00000 83 A54 -0.03169 -0.00393 0.000001000.00000 84 A55 -0.00563 0.17644 0.000001000.00000 85 A56 -0.01784 -0.13813 0.000001000.00000 86 A57 -0.12275 0.10138 0.000001000.00000 87 A58 -0.00046 -0.25603 0.000001000.00000 88 A59 -0.02253 0.30467 0.000001000.00000 89 D1 0.04268 0.00728 0.000001000.00000 90 D2 0.00231 0.01386 0.000001000.00000 91 D3 -0.16457 0.06487 0.000001000.00000 92 D4 -0.12364 0.04962 0.000001000.00000 93 D5 -0.03687 0.01195 0.000001000.00000 94 D6 -0.12265 0.05858 0.000001000.00000 95 D7 -0.08173 0.04333 0.000001000.00000 96 D8 0.00505 0.00566 0.000001000.00000 97 D9 0.02566 -0.01779 0.000001000.00000 98 D10 -0.01064 -0.03426 0.000001000.00000 99 D11 0.19251 -0.07447 0.000001000.00000 100 D12 -0.03905 0.02656 0.000001000.00000 101 D13 0.08370 -0.07482 0.000001000.00000 102 D14 0.24149 -0.05255 0.000001000.00000 103 D15 0.00992 0.04848 0.000001000.00000 104 D16 0.13267 -0.05290 0.000001000.00000 105 D17 -0.02372 0.00045 0.000001000.00000 106 D18 -0.01861 -0.00735 0.000001000.00000 107 D19 0.10965 -0.01549 0.000001000.00000 108 D20 0.10977 -0.02077 0.000001000.00000 109 D21 -0.03578 -0.00633 0.000001000.00000 110 D22 -0.03068 -0.01414 0.000001000.00000 111 D23 0.09758 -0.02228 0.000001000.00000 112 D24 0.09771 -0.02756 0.000001000.00000 113 D25 0.00790 -0.00714 0.000001000.00000 114 D26 -0.01321 -0.00221 0.000001000.00000 115 D27 0.01898 -0.00023 0.000001000.00000 116 D28 -0.00213 0.00469 0.000001000.00000 117 D29 -0.02556 0.04815 0.000001000.00000 118 D30 -0.01235 0.04904 0.000001000.00000 119 D31 -0.01198 0.04483 0.000001000.00000 120 D32 0.00139 0.04624 0.000001000.00000 121 D33 0.01460 0.04714 0.000001000.00000 122 D34 0.01497 0.04293 0.000001000.00000 123 D35 0.03855 0.05387 0.000001000.00000 124 D36 0.05177 0.05476 0.000001000.00000 125 D37 0.05213 0.05055 0.000001000.00000 126 D38 0.01987 0.08308 0.000001000.00000 127 D39 0.03309 0.08398 0.000001000.00000 128 D40 0.03345 0.07977 0.000001000.00000 129 D41 0.06471 -0.01360 0.000001000.00000 130 D42 0.05766 -0.02190 0.000001000.00000 131 D43 -0.05068 0.03218 0.000001000.00000 132 D44 0.13332 -0.02876 0.000001000.00000 133 D45 0.12627 -0.03706 0.000001000.00000 134 D46 0.01793 0.01702 0.000001000.00000 135 D47 0.06967 -0.03123 0.000001000.00000 136 D48 0.06263 -0.03953 0.000001000.00000 137 D49 -0.04571 0.01455 0.000001000.00000 138 D50 0.08844 -0.02188 0.000001000.00000 139 D51 0.02902 -0.05603 0.000001000.00000 140 D52 -0.02306 0.00893 0.000001000.00000 141 D53 -0.00175 0.00426 0.000001000.00000 142 D54 0.01587 0.00571 0.000001000.00000 143 D55 0.03718 0.00103 0.000001000.00000 144 D56 -0.07904 -0.01576 0.000001000.00000 145 D57 -0.05773 -0.02043 0.000001000.00000 146 D58 -0.07821 0.04959 0.000001000.00000 147 D59 -0.05690 0.04492 0.000001000.00000 148 D60 -0.05584 0.04739 0.000001000.00000 149 D61 -0.05488 0.04324 0.000001000.00000 150 D62 -0.05202 0.02573 0.000001000.00000 151 D63 -0.01192 0.04034 0.000001000.00000 152 D64 -0.01096 0.03619 0.000001000.00000 153 D65 -0.00810 0.01867 0.000001000.00000 154 D66 -0.09886 0.05655 0.000001000.00000 155 D67 -0.09790 0.05240 0.000001000.00000 156 D68 -0.09504 0.03488 0.000001000.00000 157 D69 -0.11804 -0.01869 0.000001000.00000 158 D70 -0.11708 -0.02284 0.000001000.00000 159 D71 -0.11421 -0.04036 0.000001000.00000 160 D72 -0.16001 0.11244 0.000001000.00000 161 D73 0.04876 0.02601 0.000001000.00000 162 D74 0.07790 0.03062 0.000001000.00000 163 D75 -0.24291 0.14934 0.000001000.00000 164 D76 -0.03413 0.06291 0.000001000.00000 165 D77 -0.00499 0.06752 0.000001000.00000 166 D78 -0.12902 0.11436 0.000001000.00000 167 D79 0.07975 0.02793 0.000001000.00000 168 D80 0.10889 0.03254 0.000001000.00000 169 D81 0.05583 0.01641 0.000001000.00000 170 D82 0.07791 0.01794 0.000001000.00000 171 D83 0.06379 -0.04771 0.000001000.00000 172 D84 0.04155 -0.05189 0.000001000.00000 173 D85 0.03955 -0.04844 0.000001000.00000 174 D86 0.04970 -0.05082 0.000001000.00000 175 D87 0.02746 -0.05500 0.000001000.00000 176 D88 0.02545 -0.05155 0.000001000.00000 177 D89 0.04532 -0.05066 0.000001000.00000 178 D90 0.02308 -0.05485 0.000001000.00000 179 D91 0.02108 -0.05140 0.000001000.00000 180 D92 0.05177 -0.03765 0.000001000.00000 181 D93 0.05289 -0.04456 0.000001000.00000 182 D94 -0.00974 -0.04838 0.000001000.00000 183 D95 -0.11694 0.02541 0.000001000.00000 184 D96 0.12025 -0.11311 0.000001000.00000 185 D97 0.01305 -0.03931 0.000001000.00000 186 D98 -0.14564 0.02455 0.000001000.00000 187 D99 -0.13610 0.06970 0.000001000.00000 188 D100 0.03957 -0.08648 0.000001000.00000 189 D101 0.03931 -0.08566 0.000001000.00000 190 D102 -0.05033 0.05355 0.000001000.00000 191 D103 -0.06198 0.13598 0.000001000.00000 192 D104 -0.04786 0.04545 0.000001000.00000 193 D105 -0.05951 0.12788 0.000001000.00000 194 D106 -0.14951 0.08215 0.000001000.00000 195 D107 -0.03964 0.60785 0.000001000.00000 RFO step: Lambda0=9.263232862D-03 Lambda=-1.35345237D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.616 New curvilinear step failed, DQL= 3.12D+00 SP=-5.35D-02. ITry= 1 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 3.12D+00 SP=-9.32D-02. ITry= 2 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 3.11D+00 SP=-1.14D-01. ITry= 3 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 3.11D+00 SP=-1.36D-01. ITry= 4 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 3.11D+00 SP=-1.58D-01. ITry= 5 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 3.11D+00 SP=-1.79D-01. ITry= 6 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 3.11D+00 SP=-2.01D-01. ITry= 7 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 3.12D+00 SP=-2.23D-01. ITry= 8 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 3.12D+00 SP=-2.45D-01. ITry= 9 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 3.13D+00 SP=-2.66D-01. ITry=10 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F RedQX1 iteration 1 Try 1 RMS(Cart)= 0.00880182 RMS(Int)= 0.24232391 XScale= 0.23941124 RedQX1 iteration 2 Try 1 RMS(Cart)= 0.00176036 RMS(Int)= 0.24499758 XScale= 0.23837820 RedQX1 iteration 3 Try 1 RMS(Cart)= 0.00035207 RMS(Int)= 0.24556551 XScale= 0.23813286 RedQX1 iteration 4 Try 1 RMS(Cart)= 0.00007041 RMS(Int)= 0.24568042 XScale= 0.23808224 RedQX1 iteration 5 Try 1 RMS(Cart)= 0.00001408 RMS(Int)= 0.24570351 XScale= 0.23807201 RedQX1 iteration 6 Try 1 RMS(Cart)= 0.00000282 RMS(Int)= 0.21584815 XScale= 0.23807083 RedQX1 iteration 7 Try 1 RMS(Cart)= 0.00000056 RMS(Int)= 0.05355887 XScale=************ RedQX1 iteration 7 Try 2 RMS(Cart)= 0.00000056 RMS(Int)= 0.05355813 XScale=************ RedQX1 iteration 7 Try 3 RMS(Cart)= 0.00000056 RMS(Int)= 0.05355712 XScale=************ RedQX1 iteration 7 Try 4 RMS(Cart)= 0.00000056 RMS(Int)= 0.21584545 XScale= 0.23807394 RedQX1 iteration 8 Try 1 RMS(Cart)= 0.00000056 RMS(Int)= 0.21584545 XScale= 0.23807394 RedQX1 iteration 9 Try 1 RMS(Cart)= 0.00000011 RMS(Int)= 0.05355673 XScale=************ RedQX1 iteration 9 Try 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.05355593 XScale=************ RedQX1 iteration 9 Try 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.05355010 XScale=************ RedQX1 iteration 9 Try 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.21584041 XScale= 0.23807946 RedQX1 iteration 10 Try 1 RMS(Cart)= 0.00000011 RMS(Int)= 0.21584041 XScale= 0.23807946 RedQX1 iteration 11 Try 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.05352755 XScale=513.38426913 TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26429 0.00397 0.00000 0.00944 0.00000 2.26429 R2 2.26304 -0.00022 0.00000 -0.00702 0.00000 2.26304 R3 2.55213 0.00114 0.00000 0.03653 0.00000 2.55213 R4 2.87493 -0.00168 0.00000 -0.01169 0.00000 2.87493 R5 2.81996 -0.00044 0.00000 -0.02275 0.00000 2.81996 R6 2.65054 -0.00762 0.00000 -0.03464 0.00000 2.65054 R7 2.86542 0.00058 0.00000 0.00597 0.00000 2.86542 R8 2.57234 0.00175 0.00000 -0.01346 0.00000 2.57233 R9 2.02917 -0.00014 0.00000 -0.00090 0.00000 2.02917 R10 2.04287 0.00055 0.00000 0.00315 0.00000 2.04287 R11 2.91072 0.00051 0.00000 0.00701 0.00000 2.91072 R12 2.89912 -0.00105 0.00000 -0.00881 0.00000 2.89912 R13 4.01914 -0.00024 0.00000 -0.02578 0.00000 4.01914 R14 2.62934 0.00305 0.00000 0.04005 0.00000 2.62934 R15 2.05554 -0.00382 0.00000 -0.01710 0.00000 2.05553 R16 2.83331 0.00139 0.00000 0.01103 0.00000 2.83331 R17 5.11435 0.00599 0.00000 -0.08206 0.00000 5.11435 R18 3.32498 0.00396 0.00000 -0.14174 -0.00001 3.32498 R19 2.02473 0.00004 0.00000 0.00006 0.00000 2.02473 R20 3.91161 -0.00027 0.00000 -0.06704 0.00000 3.91160 R21 4.91776 -0.00019 0.00000 0.00596 0.00000 4.91776 R22 2.03994 0.00058 0.00000 0.00533 0.00000 2.03994 R23 2.06437 -0.00094 0.00000 -0.00725 0.00000 2.06436 R24 2.93053 0.00248 0.00000 0.00503 0.00000 2.93053 R25 2.04145 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1.23362 0.00042 0.00000 -0.07070 0.00000 1.23361 D32 -2.99810 0.00035 0.00000 -0.06769 0.00000 -2.99810 D33 1.15993 -0.00049 0.00000 -0.08697 0.00000 1.15993 D34 -0.88249 -0.00061 0.00000 -0.08956 0.00000 -0.88250 D35 1.06548 0.00127 0.00000 -0.04935 0.00000 1.06548 D36 -1.05968 0.00044 0.00000 -0.06863 0.00000 -1.05968 D37 -3.10210 0.00032 0.00000 -0.07122 0.00000 -3.10210 D38 0.67569 0.00107 0.00000 -0.08445 0.00000 0.67569 D39 -1.44947 0.00023 0.00000 -0.10373 0.00000 -1.44947 D40 2.79130 0.00011 0.00000 -0.10632 0.00000 2.79129 D41 -2.66782 0.00085 0.00000 0.02987 0.00000 -2.66782 D42 -0.62540 0.00074 0.00000 0.03855 0.00000 -0.62540 D43 1.54015 0.00026 0.00000 -0.02723 0.00000 1.54015 D44 -0.62426 0.00106 0.00000 0.05169 0.00000 -0.62426 D45 1.41816 0.00095 0.00000 0.06037 0.00000 1.41817 D46 -2.69947 0.00047 0.00000 -0.00540 0.00000 -2.69947 D47 1.59226 0.00066 0.00000 0.03671 0.00000 1.59226 D48 -2.64850 0.00055 0.00000 0.04539 0.00000 -2.64850 D49 -0.48295 0.00007 0.00000 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-1.20764 0.00132 0.00000 -0.03062 0.00000 -1.20764 D69 0.75701 -0.00207 0.00000 -0.07411 0.00000 0.75701 D70 2.77211 -0.00218 0.00000 -0.06847 0.00000 2.77211 D71 -1.39490 -0.00256 0.00000 -0.05634 0.00000 -1.39490 D72 1.94165 0.00126 0.00000 -0.16969 -0.00001 1.94164 D73 -0.57041 0.00028 0.00000 -0.01697 0.00000 -0.57041 D74 2.16020 0.00139 0.00000 0.01948 0.00000 2.16021 D75 -0.21856 0.00245 0.00000 -0.17966 -0.00001 -0.21857 D76 -2.73061 0.00147 0.00000 -0.02693 0.00000 -2.73061 D77 0.00000 0.00257 0.00000 0.00952 0.00000 0.00000 D78 -2.22279 0.00002 0.00000 -0.19232 -0.00001 -2.22280 D79 1.54834 -0.00097 0.00000 -0.03960 0.00000 1.54834 D80 -2.00423 0.00014 0.00000 -0.00315 0.00000 -2.00423 D81 -1.00657 0.00076 0.00000 0.01155 0.00000 -1.00657 D82 1.10340 -0.00055 0.00000 -0.00278 0.00000 1.10340 D83 0.37105 -0.00096 0.00000 0.03029 0.00000 0.37105 D84 2.50534 -0.00048 0.00000 0.04958 0.00000 2.50535 D85 -1.72379 -0.00033 0.00000 0.05308 0.00000 -1.72378 D86 -1.76564 -0.00117 0.00000 0.04295 0.00000 -1.76564 D87 0.36865 -0.00070 0.00000 0.06224 0.00000 0.36866 D88 2.42271 -0.00054 0.00000 0.06575 0.00000 2.42271 D89 2.44479 -0.00099 0.00000 0.04148 0.00000 2.44479 D90 -1.70410 -0.00052 0.00000 0.06077 0.00000 -1.70410 D91 0.34995 -0.00036 0.00000 0.06428 0.00000 0.34996 D92 2.21325 -0.00114 0.00000 0.02754 0.00000 2.21325 D93 1.72639 -0.00179 0.00000 0.01560 0.00000 1.72639 D94 0.57220 0.00035 0.00000 0.04780 0.00000 0.57221 D95 -2.83194 -0.00007 0.00000 -0.03612 0.00000 -2.83194 D96 2.82924 -0.00026 0.00000 0.10673 0.00000 2.82924 D97 -0.57490 -0.00068 0.00000 0.02281 0.00000 -0.57490 D98 -2.70089 0.00051 0.00000 -0.04020 0.00000 -2.70089 D99 -2.93705 0.00245 0.00000 -0.01820 0.00000 -2.93705 D100 2.54660 0.00006 0.00000 0.06131 0.00000 2.54660 D101 2.28766 -0.00043 0.00000 0.05186 0.00000 2.28767 D102 -0.95747 0.00220 0.00000 0.01327 0.00000 -0.95747 D103 -1.40908 0.00475 0.00000 0.02044 0.00000 -1.40908 D104 -1.06504 0.00221 0.00000 0.00897 0.00000 -1.06504 D105 -1.51665 0.00476 0.00000 0.01614 0.00000 -1.51665 D106 3.01172 0.00057 0.00000 -0.11700 -0.00001 3.01172 D107 -0.24411 0.00000 0.00000 -0.21386 -0.00146 -0.24557 Item Value Threshold Converged? Maximum Force 0.011590 0.000450 NO RMS Force 0.002093 0.000300 NO Maximum Displacement 0.000012 0.001800 YES RMS Displacement 0.000002 0.001200 YES Predicted change in Energy=-1.398078D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.403341 1.271555 -0.720326 2 8 0 0.691833 5.625122 -0.233797 3 6 0 0.835153 4.470198 -0.516160 4 6 0 0.381433 2.170829 -0.614763 5 8 0 -0.155175 3.562659 -0.655990 6 6 0 4.425467 3.740137 -1.287316 7 6 0 3.452415 4.266680 -0.250426 8 6 0 4.348905 1.613751 -0.243395 9 6 0 4.759814 2.420675 -1.299799 10 1 0 4.735258 4.378399 -2.093340 11 1 0 5.230237 1.982392 -2.156885 12 1 0 4.276623 0.533324 -0.346522 13 1 0 3.454232 5.347620 -0.235911 14 6 0 4.093098 2.174448 1.123407 15 1 0 3.239541 1.672589 1.553374 16 1 0 4.965462 1.913716 1.727038 17 6 0 3.875938 3.709938 1.121852 18 1 0 3.126915 3.955129 1.860681 19 1 0 4.797238 4.206907 1.403931 20 6 0 2.130914 3.732137 -0.817446 21 1 0 2.230033 3.791545 -1.924779 22 6 0 1.749635 2.357185 -0.368608 23 1 0 2.598240 1.744702 -0.361191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.515491 0.000000 3 C 3.436112 1.197547 0.000000 4 C 1.198210 3.489071 2.345779 0.000000 5 O 2.305402 2.269234 1.350529 1.492259 0.000000 6 C 5.452775 4.313130 3.744065 4.389677 4.627348 7 C 4.904940 3.076761 2.638579 3.735809 3.697950 8 C 4.788361 5.428200 4.536534 4.023566 4.924957 9 C 5.321132 5.287089 4.496399 4.438685 5.086819 10 H 6.159777 4.621850 4.207938 5.100524 5.162144 11 H 5.857149 6.129018 5.310172 5.091616 5.809698 12 H 4.752555 6.228148 5.231775 4.233897 5.377124 13 H 5.632924 2.776304 2.776326 4.435947 4.048502 14 C 4.942928 5.031676 4.309624 4.098501 4.810531 15 H 4.312903 5.030638 4.229737 3.621856 4.469647 16 H 5.935150 5.990268 5.350420 5.153975 5.883770 17 C 5.258476 3.955280 3.536589 4.194789 4.408207 18 H 5.130875 3.620130 3.341683 4.104780 4.154489 19 H 6.338358 4.641965 4.410691 5.264986 5.402289 20 C 3.533602 2.448467 1.521350 2.353603 2.298041 21 H 3.838713 2.930440 2.095344 2.785711 2.711352 22 C 2.436720 3.437518 2.307136 1.402604 2.272456 23 H 3.059794 4.325307 3.249742 2.271590 3.312577 6 7 8 9 10 6 C 0.000000 7 C 1.516317 0.000000 8 C 2.370053 2.800317 0.000000 9 C 1.361221 2.493634 1.391389 0.000000 10 H 1.073789 2.248221 3.348857 2.112580 0.000000 11 H 2.119781 3.466008 2.138712 1.071441 2.447426 12 H 3.345279 3.824461 1.087742 2.168941 4.248096 13 H 2.152383 1.081039 3.839566 3.376893 2.455699 14 C 2.893689 2.583665 1.499321 2.525285 3.951864 15 H 3.708193 3.166752 2.112469 3.318352 4.780910 16 H 3.565633 3.425801 2.086319 3.075880 4.552246 17 C 2.471232 1.540286 2.545898 2.882330 3.394514 18 H 3.412088 2.158654 3.376750 3.874215 4.289546 19 H 2.756611 2.132843 3.104697 3.240707 3.502021 20 C 2.342181 1.534150 3.120349 2.977199 2.971223 21 H 2.286685 2.126835 3.472673 2.944432 2.578558 22 C 3.149072 2.561172 2.706395 3.151559 3.996742 23 H 2.859760 2.665007 1.759503 2.451597 3.808352 11 12 13 14 15 11 H 0.000000 12 H 2.507308 0.000000 13 H 4.262522 4.885285 0.000000 14 C 3.477108 2.210805 3.510686 0.000000 15 H 4.221951 2.446030 4.093102 1.079488 0.000000 16 H 3.893544 2.584498 4.234227 1.092415 1.751315 17 C 3.945714 3.522435 2.168723 1.550771 2.177615 18 H 4.945350 4.231113 2.538083 2.155901 2.305887 19 H 4.220825 4.102479 2.407067 2.169193 2.978510 20 C 3.802829 3.880495 2.167750 3.169144 3.330402 21 H 3.511144 4.158777 2.602365 3.921409 4.196025 22 C 3.931029 3.116508 3.444701 2.784119 2.526362 23 H 3.195062 2.069932 3.705326 2.150189 2.020402 16 17 18 19 20 16 H 0.000000 17 C 2.186258 0.000000 18 H 2.750542 1.080288 0.000000 19 H 2.321944 1.084131 1.749855 0.000000 20 C 4.220867 2.608924 2.866027 3.502743 0.000000 21 H 4.934023 3.463759 3.893695 4.224142 1.113346 22 C 3.863928 2.927897 3.069211 3.981363 1.495768 23 H 3.161172 2.773821 3.178396 3.743488 2.091999 21 22 23 21 H 0.000000 22 C 2.170216 0.000000 23 H 2.601913 1.046576 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.514115 2.217926 0.043690 2 8 0 -1.920534 -2.250256 -0.225885 3 6 0 -1.665169 -1.111662 0.043395 4 6 0 -1.839575 1.227624 0.041356 5 8 0 -2.545076 -0.087224 0.058123 6 6 0 1.891427 -0.791775 1.168705 7 6 0 0.970571 -1.233941 0.048110 8 6 0 2.183375 1.289986 0.074087 9 6 0 2.382909 0.477506 1.185854 10 1 0 2.037205 -1.433650 2.017096 11 1 0 2.814829 0.886174 2.077158 12 1 0 2.234803 2.374239 0.144329 13 1 0 0.840570 -2.307083 0.058618 14 6 0 1.999694 0.715970 -1.298767 15 1 0 1.262319 1.301260 -1.826979 16 1 0 2.953993 0.848308 -1.813714 17 6 0 1.595854 -0.781230 -1.284764 18 1 0 0.900759 -0.960628 -2.092033 19 1 0 2.472592 -1.395086 -1.457541 20 6 0 -0.325388 -0.524565 0.461498 21 1 0 -0.346647 -0.556125 1.574194 22 6 0 -0.486978 0.869459 -0.056099 23 1 0 0.427042 1.374790 0.011208 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2972192 0.6873613 0.5477610 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 798.0745059378 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 4.20D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\final project\Dielsalder_react_prod_ENDO_Qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.510878281 A.U. after 3 cycles NFock= 3 Conv=0.71D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.002405012 -0.003286482 0.000826497 2 8 -0.000306459 -0.000173397 -0.000383978 3 6 0.003706980 0.004676230 0.001397504 4 6 0.009436979 0.000060664 0.003013011 5 8 0.000654536 -0.002142756 0.000265235 6 6 -0.000787690 0.000664106 0.000746880 7 6 0.005914420 0.000559043 -0.002602427 8 6 -0.002083892 -0.004882777 0.005746451 9 6 0.003997794 0.000423346 -0.002949772 10 1 -0.000391376 -0.000113222 -0.000054828 11 1 -0.000173117 -0.000200974 -0.000039291 12 1 0.009436991 0.008366705 -0.000952618 13 1 -0.001245765 0.000421556 0.000122981 14 6 0.003395930 0.000500604 -0.000802073 15 1 -0.000260912 -0.000072455 0.000861708 16 1 -0.000123010 0.000363908 -0.001372896 17 6 -0.002720446 0.002009923 0.002907117 18 1 -0.000587727 -0.000043460 -0.000758857 19 1 -0.000262252 -0.000218040 0.000759962 20 6 -0.003804682 -0.000349389 0.001839064 21 1 -0.001437010 -0.000410178 0.002708905 22 6 -0.006722914 0.029711295 -0.011567517 23 1 -0.013231365 -0.035864251 0.000288939 ------------------------------------------------------------------- Cartesian Forces: Max 0.035864251 RMS 0.006634924 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012714103 RMS 0.002245075 Search for a saddle point. Step number 58 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 56 57 58 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -2.30253 -0.00171 0.00053 0.00242 0.01049 Eigenvalues --- 0.01369 0.01458 0.01745 0.01970 0.02300 Eigenvalues --- 0.02410 0.02537 0.02829 0.03243 0.03313 Eigenvalues --- 0.03563 0.03745 0.03978 0.04106 0.04258 Eigenvalues --- 0.04463 0.04934 0.05633 0.06051 0.06680 Eigenvalues --- 0.07729 0.07983 0.08070 0.08799 0.10543 Eigenvalues --- 0.12025 0.12253 0.12357 0.13060 0.13380 Eigenvalues --- 0.14694 0.16307 0.16822 0.17694 0.21298 Eigenvalues --- 0.21825 0.22977 0.24052 0.24497 0.24727 Eigenvalues --- 0.25078 0.27239 0.27976 0.29289 0.29643 Eigenvalues --- 0.30028 0.30679 0.30808 0.31709 0.33464 Eigenvalues --- 0.34621 0.35593 0.35645 0.43985 0.55542 Eigenvalues --- 0.85530 0.86894 2.309951000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D107 A58 A56 A55 A53 1 0.70692 0.33184 0.21755 -0.21604 0.19875 R18 A59 R15 D103 D105 1 -0.18515 -0.18193 0.17952 -0.14641 -0.13709 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00212 -0.00167 -0.01844 -2.30253 2 R2 -0.00221 -0.00019 0.00071 -0.00171 3 R3 0.00060 0.02165 -0.00080 0.00053 4 R4 0.01483 -0.00526 -0.00194 0.00242 5 R5 0.02564 0.01841 0.00008 0.01049 6 R6 -0.00331 -0.01051 -0.00042 0.01369 7 R7 0.00832 0.00992 -0.00030 0.01458 8 R8 -0.00814 0.00973 -0.00154 0.01745 9 R9 -0.00217 0.00004 -0.00046 0.01970 10 R10 -0.02776 -0.00429 -0.00015 0.02300 11 R11 0.00925 0.01133 -0.00012 0.02410 12 R12 -0.14645 0.07369 0.00445 0.02537 13 R13 -0.17350 0.00951 -0.00034 0.02829 14 R14 -0.03168 0.00276 -0.00050 0.03243 15 R15 -0.00518 0.17952 0.00150 0.03313 16 R16 -0.03736 -0.02026 0.00007 0.03563 17 R17 -0.09236 0.00698 0.00125 0.03745 18 R18 -0.12246 -0.18515 0.00076 0.03978 19 R19 -0.00244 -0.00010 -0.00191 0.04106 20 R20 -0.17109 0.00938 0.00099 0.04258 21 R21 -0.01583 0.00666 0.00025 0.04463 22 R22 -0.00445 0.00003 -0.00044 0.04934 23 R23 -0.00300 0.00006 -0.00060 0.05633 24 R24 -0.01905 -0.01952 0.00025 0.06051 25 R25 -0.00436 0.00004 -0.00227 0.06680 26 R26 -0.00395 -0.00008 -0.00056 0.07729 27 R27 0.06858 -0.05318 -0.00078 0.07983 28 R28 -0.00772 0.01917 -0.00010 0.08070 29 R29 0.01926 -0.03826 0.00075 0.08799 30 A1 0.00722 0.00507 -0.00265 0.10543 31 A2 -0.01219 0.00491 0.00181 0.12025 32 A3 0.00580 -0.00998 0.00149 0.12253 33 A4 0.00448 0.00998 -0.00183 0.12357 34 A5 0.00352 0.01135 0.00217 0.13060 35 A6 -0.00511 -0.02136 -0.00258 0.13380 36 A7 -0.00571 0.01442 -0.00510 0.14694 37 A8 0.00365 -0.00874 0.00308 0.16307 38 A9 0.00309 0.00307 0.00530 0.16822 39 A10 -0.00829 0.00485 -0.00100 0.17694 40 A11 -0.02229 -0.00430 0.00714 0.21298 41 A12 -0.01263 -0.00872 0.00062 0.21825 42 A13 0.13125 0.00643 0.00278 0.22977 43 A14 0.06404 0.02211 0.00133 0.24052 44 A15 0.01294 -0.00179 0.00580 0.24497 45 A16 0.06511 0.00361 0.00107 0.24727 46 A17 -0.16603 0.00448 -0.00191 0.25078 47 A18 -0.13386 -0.00281 -0.00242 0.27239 48 A19 0.05336 0.05767 0.00241 0.27976 49 A20 0.05097 0.01448 -0.00186 0.29289 50 A21 0.12060 0.00940 0.00106 0.29643 51 A22 0.13240 -0.05983 -0.00079 0.30028 52 A23 -0.10108 -0.06928 -0.00027 0.30679 53 A24 -0.03566 -0.07440 -0.00219 0.30808 54 A25 -0.13983 0.02215 0.00432 0.31709 55 A26 -0.15636 -0.02504 -0.00290 0.33464 56 A27 -0.01857 -0.00845 -0.00019 0.34621 57 A28 0.00536 0.00118 -0.00014 0.35593 58 A29 0.01080 0.00547 -0.00054 0.35645 59 A30 0.02849 0.01256 -0.00008 0.43985 60 A31 -0.01328 -0.00816 0.00276 0.55542 61 A32 -0.02628 -0.00700 -0.00200 0.85530 62 A33 -0.00506 -0.00121 0.00227 0.86894 63 A34 -0.00582 -0.01715 0.01848 2.30995 64 A35 0.02283 0.02169 0.000001000.00000 65 A36 0.00468 0.00309 0.000001000.00000 66 A37 -0.01896 -0.01047 0.000001000.00000 67 A38 0.01760 0.00856 0.000001000.00000 68 A39 -0.00239 -0.00537 0.000001000.00000 69 A40 -0.00089 0.00381 0.000001000.00000 70 A41 -0.00010 0.00045 0.000001000.00000 71 A42 0.07585 0.01886 0.000001000.00000 72 A43 -0.00230 -0.00448 0.000001000.00000 73 A44 -0.00449 -0.00416 0.000001000.00000 74 A45 -0.06599 -0.01087 0.000001000.00000 75 A46 0.06406 -0.00149 0.000001000.00000 76 A47 -0.00679 -0.00863 0.000001000.00000 77 A48 -0.08595 -0.00012 0.000001000.00000 78 A49 0.01092 0.02519 0.000001000.00000 79 A50 -0.01745 0.02492 0.000001000.00000 80 A51 -0.05009 -0.01350 0.000001000.00000 81 A52 0.01588 0.01879 0.000001000.00000 82 A53 -0.02447 0.19875 0.000001000.00000 83 A54 -0.03128 0.00023 0.000001000.00000 84 A55 -0.01505 -0.21604 0.000001000.00000 85 A56 -0.00859 0.21755 0.000001000.00000 86 A57 -0.12361 -0.03343 0.000001000.00000 87 A58 0.01398 0.33184 0.000001000.00000 88 A59 -0.01869 -0.18193 0.000001000.00000 89 D1 0.04244 0.00146 0.000001000.00000 90 D2 0.00216 0.00152 0.000001000.00000 91 D3 -0.16463 -0.00310 0.000001000.00000 92 D4 -0.12222 0.00332 0.000001000.00000 93 D5 -0.03627 0.00345 0.000001000.00000 94 D6 -0.12281 -0.00317 0.000001000.00000 95 D7 -0.08040 0.00325 0.000001000.00000 96 D8 0.00556 0.00338 0.000001000.00000 97 D9 0.02562 0.00072 0.000001000.00000 98 D10 -0.01060 0.00077 0.000001000.00000 99 D11 0.19057 -0.03292 0.000001000.00000 100 D12 -0.03879 -0.00257 0.000001000.00000 101 D13 0.08482 0.03086 0.000001000.00000 102 D14 0.23941 -0.03363 0.000001000.00000 103 D15 0.01005 -0.00329 0.000001000.00000 104 D16 0.13365 0.03015 0.000001000.00000 105 D17 -0.02376 -0.00408 0.000001000.00000 106 D18 -0.01813 0.00628 0.000001000.00000 107 D19 0.10992 0.00168 0.000001000.00000 108 D20 0.10965 0.00473 0.000001000.00000 109 D21 -0.03588 -0.00964 0.000001000.00000 110 D22 -0.03025 0.00072 0.000001000.00000 111 D23 0.09780 -0.00389 0.000001000.00000 112 D24 0.09753 -0.00084 0.000001000.00000 113 D25 0.00785 -0.00219 0.000001000.00000 114 D26 -0.01380 -0.01858 0.000001000.00000 115 D27 0.01900 0.00357 0.000001000.00000 116 D28 -0.00265 -0.01283 0.000001000.00000 117 D29 -0.02659 -0.02097 0.000001000.00000 118 D30 -0.01288 -0.00852 0.000001000.00000 119 D31 -0.01250 -0.00827 0.000001000.00000 120 D32 0.00090 -0.00911 0.000001000.00000 121 D33 0.01460 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0.000001000.00000 145 D57 -0.05578 0.04067 0.000001000.00000 146 D58 -0.08088 -0.07081 0.000001000.00000 147 D59 -0.05903 -0.05425 0.000001000.00000 148 D60 -0.05600 -0.01780 0.000001000.00000 149 D61 -0.05498 -0.01735 0.000001000.00000 150 D62 -0.05134 -0.00012 0.000001000.00000 151 D63 -0.01122 0.02239 0.000001000.00000 152 D64 -0.01019 0.02284 0.000001000.00000 153 D65 -0.00656 0.04006 0.000001000.00000 154 D66 -0.10058 -0.03932 0.000001000.00000 155 D67 -0.09955 -0.03887 0.000001000.00000 156 D68 -0.09592 -0.02165 0.000001000.00000 157 D69 -0.11505 0.06834 0.000001000.00000 158 D70 -0.11402 0.06879 0.000001000.00000 159 D71 -0.11039 0.08602 0.000001000.00000 160 D72 -0.15948 0.00444 0.000001000.00000 161 D73 0.04708 -0.02806 0.000001000.00000 162 D74 0.07590 -0.04169 0.000001000.00000 163 D75 -0.24429 -0.04069 0.000001000.00000 164 D76 -0.03773 -0.07319 0.000001000.00000 165 D77 -0.00892 -0.08682 0.000001000.00000 166 D78 -0.12810 0.01649 0.000001000.00000 167 D79 0.07845 -0.01600 0.000001000.00000 168 D80 0.10727 -0.02963 0.000001000.00000 169 D81 0.05459 -0.02344 0.000001000.00000 170 D82 0.07727 -0.01023 0.000001000.00000 171 D83 0.06415 0.01704 0.000001000.00000 172 D84 0.04128 0.00179 0.000001000.00000 173 D85 0.03927 0.00140 0.000001000.00000 174 D86 0.05018 0.01845 0.000001000.00000 175 D87 0.02731 0.00321 0.000001000.00000 176 D88 0.02529 0.00281 0.000001000.00000 177 D89 0.04573 0.01707 0.000001000.00000 178 D90 0.02285 0.00183 0.000001000.00000 179 D91 0.02084 0.00144 0.000001000.00000 180 D92 0.05227 0.01380 0.000001000.00000 181 D93 0.05426 0.02677 0.000001000.00000 182 D94 -0.00964 0.01014 0.000001000.00000 183 D95 -0.11655 0.01255 0.000001000.00000 184 D96 0.12203 0.02994 0.000001000.00000 185 D97 0.01512 0.03234 0.000001000.00000 186 D98 -0.14521 0.01511 0.000001000.00000 187 D99 -0.13818 -0.04214 0.000001000.00000 188 D100 0.04176 0.03832 0.000001000.00000 189 D101 0.04185 0.04440 0.000001000.00000 190 D102 -0.05192 -0.05344 0.000001000.00000 191 D103 -0.06772 -0.14641 0.000001000.00000 192 D104 -0.04901 -0.04411 0.000001000.00000 193 D105 -0.06481 -0.13709 0.000001000.00000 194 D106 -0.14937 -0.00322 0.000001000.00000 195 D107 -0.04201 0.70692 0.000001000.00000 RFO step: Lambda0=1.476163136D-04 Lambda=-3.58519128D-03. Linear search not attempted -- option 19 set. SLEqS3 Cycle: 60 Max:0.549907E-01 RMS: 1033.98 Conv:0.689083E-02 Iteration 1 RMS(Cart)= 0.00372871 RMS(Int)= 0.22875914 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.22686610 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26429 0.00397 0.00000 0.00539 0.00055 2.26484 R2 2.26304 -0.00022 0.00000 0.00232 0.00020 2.26324 R3 2.55213 0.00098 0.00000 -0.01088 -0.00128 2.55085 R4 2.87493 -0.00165 0.00000 0.01127 0.00088 2.87582 R5 2.81996 -0.00058 0.00000 0.03354 0.00323 2.82319 R6 2.65054 -0.00753 0.00000 -0.04695 -0.00462 2.64592 R7 2.86542 0.00050 0.00000 -0.00285 -0.00030 2.86512 R8 2.57233 0.00168 0.00000 0.00318 -0.00006 2.57228 R9 2.02917 -0.00014 0.00000 0.00032 0.00007 2.02924 R10 2.04287 0.00059 0.00000 -0.00399 -0.00043 2.04244 R11 2.91072 0.00043 0.00000 0.00006 -0.00035 2.91037 R12 2.89912 -0.00156 0.00000 0.00466 0.00035 2.89947 R13 4.01914 -0.00030 0.00000 0.00835 0.00073 4.01986 R14 2.62934 0.00302 0.00000 0.00041 -0.00015 2.62919 R15 2.05553 -0.00511 0.00000 0.01209 -0.00023 2.05531 R16 2.83331 0.00153 0.00000 0.00161 -0.00008 2.83322 R17 5.11435 0.00598 0.00000 0.01686 -0.00075 5.11360 R18 3.32498 0.00525 0.00000 -0.02438 -0.00082 3.32416 R19 2.02473 0.00004 0.00000 -0.00067 -0.00002 2.02472 R20 3.91160 -0.00034 0.00000 0.00240 0.00002 3.91162 R21 4.91776 -0.00024 0.00000 -0.06857 -0.00680 4.91096 R22 2.03994 0.00058 0.00000 -0.00350 -0.00034 2.03959 R23 2.06436 -0.00094 0.00000 -0.00051 -0.00004 2.06433 R24 2.93053 0.00262 0.00000 0.00993 0.00053 2.93106 R25 2.04145 -0.00012 0.00000 -0.00082 -0.00005 2.04140 R26 2.04871 -0.00013 0.00000 -0.00146 -0.00009 2.04862 R27 2.10392 0.00035 0.00000 -0.03646 -0.00350 2.10042 R28 2.82659 -0.00067 0.00000 -0.01417 -0.00021 2.82638 R29 1.97774 0.01003 0.00000 0.04567 0.00001 1.97775 A1 2.19534 0.00075 0.00000 0.00550 0.00071 2.19604 A2 2.23508 0.00144 0.00000 -0.01027 -0.00098 2.23410 A3 1.85255 -0.00219 0.00000 0.00429 0.00021 1.85277 A4 2.05110 0.00048 0.00000 -0.00781 -0.00092 2.05018 A5 2.42503 -0.00066 0.00000 0.02434 0.00224 2.42727 A6 1.80462 0.00013 0.00000 -0.01739 -0.00139 1.80323 A7 1.93930 0.00049 0.00000 0.00236 0.00038 1.93967 A8 2.09496 0.00172 0.00000 0.01423 0.00127 2.09623 A9 2.08522 -0.00086 0.00000 -0.00925 -0.00079 2.08443 A10 2.09257 -0.00083 0.00000 -0.00647 -0.00065 2.09193 A11 1.93406 0.00056 0.00000 -0.00431 -0.00054 1.93351 A12 1.88312 0.00037 0.00000 0.01870 0.00222 1.88533 A13 1.75081 -0.00023 0.00000 0.00789 0.00049 1.75130 A14 1.32112 -0.00051 0.00000 0.04013 0.00366 1.32477 A15 1.92730 0.00031 0.00000 0.01478 0.00136 1.92865 A16 1.93351 -0.00079 0.00000 -0.01570 -0.00136 1.93214 A17 2.02661 -0.00017 0.00000 -0.02089 -0.00213 2.02448 A18 2.46333 -0.00033 0.00000 -0.00034 -0.00002 2.46331 A19 2.12196 -0.00214 0.00000 0.00362 0.00040 2.12236 A20 2.12427 -0.00148 0.00000 0.00515 0.00071 2.12498 A21 1.66011 -0.00072 0.00000 -0.00948 -0.00037 1.65974 A22 1.77200 0.00229 0.00000 -0.00578 -0.00029 1.77171 A23 2.03369 0.00346 0.00000 -0.01087 -0.00131 2.03239 A24 1.77689 0.00387 0.00000 0.01479 0.00048 1.77738 A25 1.34446 -0.00102 0.00000 0.01939 0.00213 1.34659 A26 1.43381 0.00122 0.00000 0.01937 0.00189 1.43570 A27 2.07447 -0.00083 0.00000 -0.01337 -0.00159 2.07289 A28 2.10794 0.00073 0.00000 0.00691 0.00079 2.10874 A29 2.09414 0.00013 0.00000 0.00571 0.00072 2.09486 A30 1.90091 -0.00080 0.00000 -0.00170 -0.00036 1.90055 A31 1.85274 -0.00038 0.00000 -0.01002 -0.00096 1.85178 A32 1.97497 0.00181 0.00000 0.00612 0.00072 1.97570 A33 1.87588 0.00041 0.00000 -0.00021 0.00001 1.87589 A34 1.92836 -0.00004 0.00000 0.01051 0.00107 1.92943 A35 1.92698 -0.00107 0.00000 -0.00577 -0.00060 1.92638 A36 1.97936 -0.00078 0.00000 0.00546 0.00018 1.97954 A37 1.91414 0.00033 0.00000 -0.01094 -0.00091 1.91323 A38 1.87526 0.00010 0.00000 0.00817 0.00085 1.87611 A39 1.89773 0.00095 0.00000 -0.00028 -0.00001 1.89772 A40 1.91200 -0.00049 0.00000 -0.00703 -0.00052 1.91148 A41 1.88307 -0.00009 0.00000 0.00468 0.00043 1.88350 A42 2.08453 -0.00144 0.00000 -0.01716 -0.00174 2.08279 A43 1.82029 0.00027 0.00000 -0.00368 -0.00056 1.81973 A44 1.74103 0.00051 0.00000 -0.01207 -0.00100 1.74004 A45 1.84660 0.00055 0.00000 0.02094 0.00202 1.84862 A46 2.01413 0.00113 0.00000 -0.00362 -0.00034 2.01379 A47 3.56132 0.00078 0.00000 -0.01575 -0.00156 3.55976 A48 2.01687 -0.00106 0.00000 0.01156 0.00122 2.01809 A49 0.76712 -0.00060 0.00000 -0.00617 -0.00061 0.76651 A50 0.96224 -0.00084 0.00000 0.01727 0.00179 0.96404 A51 2.71044 -0.00102 0.00000 0.01067 0.00142 2.71186 A52 1.89455 0.00133 0.00000 0.04746 0.00383 1.89838 A53 2.36662 -0.00857 0.00000 0.00202 0.00063 2.36725 A54 1.59237 -0.00034 0.00000 0.01523 0.00122 1.59359 A55 0.34866 0.00763 0.00000 -0.00196 -0.00008 0.34858 A56 4.26117 -0.00723 0.00000 0.04948 0.00446 4.26563 A57 2.57778 0.00199 0.00000 0.16879 0.01538 2.59316 A58 2.58829 -0.01271 0.00000 -0.00324 0.00007 2.58837 A59 3.14159 0.00672 0.00000 0.00000 0.00000 3.14159 D1 -2.85263 -0.00008 0.00000 -0.01514 -0.00181 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0.69088 D39 -1.44947 0.00014 0.00000 0.15815 0.01574 -1.43373 D40 2.79129 0.00001 0.00000 0.15385 0.01524 2.80654 D41 -2.66782 0.00094 0.00000 -0.07038 -0.00664 -2.67446 D42 -0.62540 0.00084 0.00000 -0.06927 -0.00685 -0.63224 D43 1.54015 0.00041 0.00000 -0.03518 -0.00342 1.53674 D44 -0.62426 0.00114 0.00000 -0.07747 -0.00754 -0.63180 D45 1.41817 0.00104 0.00000 -0.07635 -0.00775 1.41042 D46 -2.69947 0.00062 0.00000 -0.04226 -0.00432 -2.70379 D47 1.59226 0.00071 0.00000 -0.08858 -0.00866 1.58360 D48 -2.64850 0.00062 0.00000 -0.08747 -0.00887 -2.65737 D49 -0.48295 0.00019 0.00000 -0.05337 -0.00544 -0.48839 D50 2.50509 0.00073 0.00000 -0.06228 -0.00625 2.49884 D51 0.74422 0.00076 0.00000 -0.14085 -0.01422 0.73000 D52 2.76779 0.00205 0.00000 0.01512 0.00116 2.76896 D53 -0.25135 0.00174 0.00000 0.02158 0.00181 -0.24953 D54 -0.46346 0.00005 0.00000 -0.01421 -0.00153 -0.46499 D55 2.80059 -0.00026 0.00000 -0.00775 -0.00089 2.79970 D56 0.89626 -0.00153 0.00000 0.00258 0.00072 0.89698 D57 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0.02051 -0.19806 D76 -2.73061 0.00200 0.00000 -0.03388 -0.00357 -2.73418 D77 0.00000 0.00321 0.00000 0.00000 0.00000 0.00000 D78 -2.22280 -0.00007 0.00000 0.24907 0.02167 -2.20113 D79 1.54834 -0.00085 0.00000 -0.02272 -0.00241 1.54593 D80 -2.00423 0.00037 0.00000 0.01116 0.00116 -2.00307 D81 -1.00657 0.00095 0.00000 0.00530 0.00049 -1.00608 D82 1.10340 -0.00046 0.00000 0.01379 0.00152 1.10492 D83 0.37105 -0.00108 0.00000 -0.07391 -0.00757 0.36348 D84 2.50535 -0.00050 0.00000 -0.08445 -0.00862 2.49672 D85 -1.72378 -0.00034 0.00000 -0.08297 -0.00841 -1.73219 D86 -1.76564 -0.00130 0.00000 -0.08389 -0.00843 -1.77406 D87 0.36866 -0.00072 0.00000 -0.09443 -0.00947 0.35918 D88 2.42271 -0.00057 0.00000 -0.09295 -0.00926 2.41345 D89 2.44479 -0.00111 0.00000 -0.08661 -0.00873 2.43606 D90 -1.70410 -0.00053 0.00000 -0.09715 -0.00978 -1.71388 D91 0.34996 -0.00038 0.00000 -0.09567 -0.00957 0.34039 D92 2.21325 -0.00124 0.00000 -0.01092 -0.00126 2.21199 D93 1.72639 -0.00198 0.00000 -0.00784 -0.00085 1.72554 D94 0.57221 0.00027 0.00000 -0.03613 -0.00307 0.56913 D95 -2.83194 -0.00016 0.00000 0.06611 0.00634 -2.82559 D96 2.82924 -0.00047 0.00000 -0.06915 -0.00623 2.82301 D97 -0.57490 -0.00091 0.00000 0.03309 0.00318 -0.57172 D98 -2.70089 0.00041 0.00000 0.07944 0.00720 -2.69369 D99 -2.93705 0.00274 0.00000 0.09448 0.00902 -2.92803 D100 2.54660 -0.00021 0.00000 -0.02053 -0.00199 2.54461 D101 2.28767 -0.00075 0.00000 -0.01449 -0.00128 2.28639 D102 -0.95747 0.00257 0.00000 0.04224 0.00402 -0.95345 D103 -1.40908 0.00576 0.00000 0.04589 0.00493 -1.40414 D104 -1.06504 0.00252 0.00000 0.05179 0.00475 -1.06029 D105 -1.51665 0.00571 0.00000 0.05544 0.00566 -1.51099 D106 3.01172 0.00059 0.00000 0.14266 0.01237 3.02408 D107 -0.24557 0.00000 0.00000 -0.00029 -3.06954 2.96808 Item Value Threshold Converged? Maximum Force 0.012714 0.000450 NO RMS Force 0.002245 0.000300 NO Maximum Displacement 0.021969 0.001800 NO RMS Displacement 0.003729 0.001200 NO Predicted change in Energy= 1.485481D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.403558 1.271735 -0.711897 2 8 0 0.694980 5.626056 -0.230418 3 6 0 0.836677 4.470842 -0.512864 4 6 0 0.383363 2.170207 -0.612372 5 8 0 -0.153583 3.563838 -0.650097 6 6 0 4.427592 3.738440 -1.287656 7 6 0 3.453624 4.266323 -0.252544 8 6 0 4.348929 1.613528 -0.243627 9 6 0 4.762084 2.419046 -1.300124 10 1 0 4.737513 4.376184 -2.094090 11 1 0 5.233139 1.980198 -2.156565 12 1 0 4.276984 0.533034 -0.345018 13 1 0 3.456094 5.347054 -0.239660 14 6 0 4.092885 2.174482 1.122977 15 1 0 3.242614 1.668893 1.554625 16 1 0 4.967669 1.917522 1.724681 17 6 0 3.870465 3.709500 1.121537 18 1 0 3.115289 3.951293 1.855164 19 1 0 4.788268 4.208768 1.410672 20 6 0 2.131833 3.733641 -0.821143 21 1 0 2.227380 3.798502 -1.926621 22 6 0 1.750613 2.357644 -0.375842 23 1 0 2.599011 1.744909 -0.365491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.516494 0.000000 3 C 3.436871 1.197654 0.000000 4 C 1.198500 3.490829 2.346980 0.000000 5 O 2.306522 2.269127 1.349854 1.493968 0.000000 6 C 5.454919 4.314306 3.745849 4.389892 4.628621 7 C 4.904733 3.075627 2.637802 3.734926 3.696414 8 C 4.787716 5.426961 4.535707 4.021389 4.923570 9 C 5.324114 5.288717 4.498718 4.439383 5.088897 10 H 6.162684 4.623584 4.210196 5.101024 5.164092 11 H 5.861854 6.131656 5.313561 5.093227 5.813272 12 H 4.752657 6.227581 5.231654 4.232268 5.376687 13 H 5.632774 2.775190 2.775560 4.435419 4.046985 14 C 4.939606 5.028996 4.307219 4.095364 4.806932 15 H 4.311546 5.033484 4.232489 3.622500 4.470545 16 H 5.933299 5.985943 5.347069 5.151847 5.880234 17 C 5.250852 3.947743 3.529132 4.187570 4.399189 18 H 5.113914 3.607268 3.327095 4.089550 4.136664 19 H 6.331392 4.632158 4.402697 5.258481 5.393014 20 C 3.535693 2.448416 1.521818 2.354795 2.298090 21 H 3.844729 2.926655 2.093992 2.789084 2.711745 22 C 2.435690 3.437736 2.306439 1.400161 2.270701 23 H 3.059299 4.325146 3.249346 2.269565 3.311537 6 7 8 9 10 6 C 0.000000 7 C 1.516157 0.000000 8 C 2.368847 2.799816 0.000000 9 C 1.361191 2.494379 1.391310 0.000000 10 H 1.073827 2.247606 3.347757 2.112197 0.000000 11 H 2.120217 3.466747 2.139066 1.071434 2.447508 12 H 3.344529 3.824123 1.087622 2.169006 4.247486 13 H 2.151684 1.080811 3.838800 3.376896 2.454289 14 C 2.892947 2.583894 1.499278 2.525679 3.951272 15 H 3.710223 3.171281 2.112039 3.319806 4.783019 16 H 3.561123 3.423246 2.085543 3.072985 4.547637 17 C 2.472942 1.540099 2.546704 2.885256 3.396542 18 H 3.412442 2.157810 3.375195 3.874991 4.290542 19 H 2.762657 2.133278 3.108858 3.248416 3.509125 20 C 2.342683 1.534335 3.121525 2.979229 2.970324 21 H 2.291902 2.127220 3.479590 2.952986 2.581188 22 C 3.147096 2.560957 2.705999 3.150718 3.993551 23 H 2.858017 2.664704 1.759069 2.450895 3.805897 11 12 13 14 15 11 H 0.000000 12 H 2.508030 0.000000 13 H 4.262409 4.884644 0.000000 14 C 3.477544 2.209808 3.511053 0.000000 15 H 4.222798 2.443100 4.098036 1.079306 0.000000 16 H 3.890819 2.584088 4.231452 1.092394 1.751157 17 C 3.948837 3.522212 2.169364 1.551049 2.178495 18 H 4.946157 4.227864 2.540193 2.156119 2.305621 19 H 4.229611 4.105470 2.407068 2.169020 2.976699 20 C 3.804735 3.882299 2.166770 3.171167 3.337857 21 H 3.520467 4.167208 2.598767 3.926525 4.205355 22 C 3.929557 3.116520 3.444384 2.786798 2.535182 23 H 3.194047 2.069940 3.704844 2.152145 2.026536 16 17 18 19 20 16 H 0.000000 17 C 2.186052 0.000000 18 H 2.754008 1.080260 0.000000 19 H 2.319611 1.084081 1.750064 0.000000 20 C 4.221549 2.607187 2.859576 3.501912 0.000000 21 H 4.937538 3.463945 3.887625 4.226582 1.111494 22 C 3.867216 2.926334 3.062589 3.980659 1.495657 23 H 3.163725 2.772628 3.172693 3.744089 2.093066 21 22 23 21 H 0.000000 22 C 2.169860 0.000000 23 H 2.606239 1.046580 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.512572 2.219345 0.042417 2 8 0 -1.919868 -2.250005 -0.226540 3 6 0 -1.664799 -1.111325 0.043132 4 6 0 -1.837108 1.229321 0.044258 5 8 0 -2.543706 -0.086916 0.057727 6 6 0 1.894560 -0.792473 1.165933 7 6 0 0.970134 -1.234223 0.048335 8 6 0 2.183745 1.288781 0.072228 9 6 0 2.387093 0.476367 1.183252 10 1 0 2.041566 -1.434640 2.013940 11 1 0 2.821658 0.884455 2.073525 12 1 0 2.236569 2.372904 0.141581 13 1 0 0.839912 -2.307099 0.059872 14 6 0 1.996910 0.715812 -1.300592 15 1 0 1.262868 1.305297 -1.828409 16 1 0 2.952106 0.843944 -1.814895 17 6 0 1.586926 -0.780017 -1.287767 18 1 0 0.884088 -0.953965 -2.089467 19 1 0 2.459886 -1.396442 -1.469953 20 6 0 -0.325257 -0.526045 0.466222 21 1 0 -0.348557 -0.563554 1.576838 22 6 0 -0.486967 0.869672 -0.046429 23 1 0 0.427642 1.374483 0.016708 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2967456 0.6877943 0.5480176 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 798.1334949514 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 4.19D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\final project\Dielsalder_react_prod_ENDO_Qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000249 -0.000552 0.000210 Ang= -0.07 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.511155647 A.U. after 14 cycles NFock= 14 Conv=0.39D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.002224806 -0.003158294 0.000758348 2 8 -0.000308523 -0.000099922 -0.000170611 3 6 0.003768522 0.004654844 0.000971067 4 6 0.008580977 0.000173435 0.003230873 5 8 0.000350887 -0.002096089 0.000226019 6 6 -0.000738326 0.000803460 0.000797413 7 6 0.005844328 0.000333758 -0.002735556 8 6 -0.001730929 -0.005022725 0.005845657 9 6 0.003876508 0.000446778 -0.002664172 10 1 -0.000423396 -0.000103640 -0.000052343 11 1 -0.000209872 -0.000185771 -0.000015171 12 1 0.009301979 0.008283070 -0.001099246 13 1 -0.001181737 0.000585625 0.000272664 14 6 0.003271644 0.000570155 -0.000815840 15 1 -0.000289348 -0.000034469 0.000909632 16 1 -0.000094489 0.000307832 -0.001360583 17 6 -0.002556710 0.002021928 0.002795412 18 1 -0.000561365 -0.000033636 -0.000752840 19 1 -0.000284430 -0.000180973 0.000743667 20 6 -0.004362340 -0.000436770 0.002464750 21 1 -0.001238313 -0.000426068 0.001924201 22 6 -0.005483348 0.029298584 -0.011434729 23 1 -0.013306911 -0.035701110 0.000161386 ------------------------------------------------------------------- Cartesian Forces: Max 0.035701110 RMS 0.006554126 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011967818 RMS 0.002156902 Search for a saddle point. Step number 59 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 58 59 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.17295 0.00000 0.00046 0.00231 0.01047 Eigenvalues --- 0.01369 0.01459 0.01744 0.01970 0.02299 Eigenvalues --- 0.02406 0.02532 0.02824 0.03244 0.03310 Eigenvalues --- 0.03561 0.03750 0.03978 0.04104 0.04258 Eigenvalues --- 0.04462 0.04937 0.05665 0.06059 0.06672 Eigenvalues --- 0.07727 0.07983 0.08071 0.08770 0.10504 Eigenvalues --- 0.11993 0.12211 0.12333 0.12838 0.13202 Eigenvalues --- 0.14679 0.15476 0.16606 0.17122 0.19754 Eigenvalues --- 0.21517 0.21929 0.23047 0.24064 0.24727 Eigenvalues --- 0.24948 0.25805 0.27266 0.28127 0.29312 Eigenvalues --- 0.29645 0.30028 0.30680 0.30812 0.31715 Eigenvalues --- 0.33485 0.34629 0.35594 0.35645 0.44167 Eigenvalues --- 0.55564 0.85533 0.869111000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: A58 A56 A59 D78 A55 1 0.33418 0.25622 0.25075 0.21822 -0.21626 A53 D11 D14 D72 D75 1 0.21137 -0.21075 -0.19765 0.18808 0.15959 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00150 -0.00848 -0.01597 -0.17295 2 R2 -0.00158 0.00411 0.00002 0.00000 3 R3 0.00389 -0.00394 -0.00059 0.00046 4 R4 0.01259 0.00714 -0.00135 0.00231 5 R5 0.02395 0.03358 -0.00003 0.01047 6 R6 -0.00238 -0.00780 -0.00027 0.01369 7 R7 0.00768 0.00155 -0.00033 0.01459 8 R8 -0.00750 0.01415 -0.00150 0.01744 9 R9 -0.00156 0.00077 -0.00046 0.01970 10 R10 -0.02975 -0.00718 -0.00043 0.02299 11 R11 0.01113 0.00827 -0.00023 0.02406 12 R12 -0.12979 0.06168 0.00410 0.02532 13 R13 -0.19134 0.02195 -0.00065 0.02824 14 R14 -0.02535 -0.01764 -0.00031 0.03244 15 R15 0.01032 0.10843 0.00165 0.03310 16 R16 -0.03820 -0.02079 -0.00012 0.03561 17 R17 -0.11989 0.07506 0.00106 0.03750 18 R18 -0.15139 -0.13051 0.00073 0.03978 19 R19 -0.00176 -0.00058 -0.00158 0.04104 20 R20 -0.18705 0.00502 0.00108 0.04258 21 R21 -0.05091 -0.04318 0.00046 0.04462 22 R22 -0.00322 -0.00443 -0.00059 0.04937 23 R23 -0.00216 0.00327 -0.00030 0.05665 24 R24 -0.02229 -0.00822 0.00039 0.06059 25 R25 -0.00314 0.00034 -0.00177 0.06672 26 R26 -0.00285 -0.00115 -0.00024 0.07727 27 R27 0.05238 -0.05332 -0.00073 0.07983 28 R28 -0.00680 0.00125 -0.00011 0.08071 29 R29 0.01329 -0.02436 -0.00026 0.08770 30 A1 0.00483 0.00662 -0.00046 0.10504 31 A2 -0.00949 -0.01595 0.00077 0.11993 32 A3 0.00557 0.00897 -0.00006 0.12211 33 A4 0.00468 -0.00025 -0.00035 0.12333 34 A5 0.00350 0.03144 0.00166 0.12838 35 A6 -0.00535 -0.03033 -0.00163 0.13202 36 A7 -0.00400 0.00995 -0.00272 0.14679 37 A8 0.00012 0.00092 -0.00775 0.15476 38 A9 0.00365 -0.00383 -0.00272 0.16606 39 A10 -0.00496 0.00012 0.00937 0.17122 40 A11 -0.02275 -0.02122 0.01229 0.19754 41 A12 -0.01211 0.00548 0.01107 0.21517 42 A13 0.13307 0.01152 0.00627 0.21929 43 A14 0.07273 0.04764 0.00577 0.23047 44 A15 0.01262 0.01531 0.00116 0.24064 45 A16 0.06590 0.00088 0.00108 0.24727 46 A17 -0.16805 -0.01410 -0.00068 0.24948 47 A18 -0.12679 -0.00035 -0.00318 0.25805 48 A19 0.04944 0.04985 -0.00314 0.27266 49 A20 0.05020 0.02786 0.00527 0.28127 50 A21 0.12201 -0.00985 -0.00258 0.29312 51 A22 0.13210 -0.07476 0.00137 0.29645 52 A23 -0.09728 -0.07124 -0.00076 0.30028 53 A24 -0.03809 -0.08418 -0.00028 0.30680 54 A25 -0.12700 0.01581 -0.00240 0.30812 55 A26 -0.14447 -0.04084 0.00432 0.31715 56 A27 -0.01906 -0.00902 -0.00156 0.33485 57 A28 0.00641 -0.00226 0.00031 0.34629 58 A29 0.01050 0.00862 -0.00027 0.35594 59 A30 0.02883 0.01302 -0.00047 0.35645 60 A31 -0.01204 -0.00881 0.00184 0.44167 61 A32 -0.02845 -0.01124 0.00220 0.55564 62 A33 -0.00514 -0.00509 -0.00167 0.85533 63 A34 -0.00584 0.00077 0.00190 0.86911 64 A35 0.02364 0.01129 0.000001000.00000 65 A36 0.00694 0.01842 0.000001000.00000 66 A37 -0.01987 -0.02127 0.000001000.00000 67 A38 0.01680 0.01059 0.000001000.00000 68 A39 -0.00271 -0.01368 0.000001000.00000 69 A40 -0.00177 0.00134 0.000001000.00000 70 A41 0.00048 0.00440 0.000001000.00000 71 A42 0.08705 0.00121 0.000001000.00000 72 A43 -0.01655 -0.01234 0.000001000.00000 73 A44 -0.00220 -0.01717 0.000001000.00000 74 A45 -0.08021 0.00483 0.000001000.00000 75 A46 0.06292 -0.01345 0.000001000.00000 76 A47 -0.01875 -0.02952 0.000001000.00000 77 A48 -0.07007 0.03359 0.000001000.00000 78 A49 0.02476 0.01390 0.000001000.00000 79 A50 0.00348 0.03886 0.000001000.00000 80 A51 -0.05160 0.00461 0.000001000.00000 81 A52 0.01727 0.04485 0.000001000.00000 82 A53 -0.02062 0.21137 0.000001000.00000 83 A54 -0.02420 0.00703 0.000001000.00000 84 A55 -0.02185 -0.21626 0.000001000.00000 85 A56 -0.00335 0.25622 0.000001000.00000 86 A57 -0.10960 0.09617 0.000001000.00000 87 A58 0.02347 0.33418 0.000001000.00000 88 A59 0.03848 0.25075 0.000001000.00000 89 D1 0.03638 -0.00345 0.000001000.00000 90 D2 -0.00198 0.01232 0.000001000.00000 91 D3 -0.16249 0.06366 0.000001000.00000 92 D4 -0.09737 0.06624 0.000001000.00000 93 D5 -0.02730 0.03265 0.000001000.00000 94 D6 -0.12275 0.04785 0.000001000.00000 95 D7 -0.05763 0.05043 0.000001000.00000 96 D8 0.01244 0.01684 0.000001000.00000 97 D9 0.02397 -0.01935 0.000001000.00000 98 D10 -0.01096 -0.03124 0.000001000.00000 99 D11 0.17838 -0.21075 0.000001000.00000 100 D12 -0.03207 0.01800 0.000001000.00000 101 D13 0.07753 -0.07817 0.000001000.00000 102 D14 0.22562 -0.19765 0.000001000.00000 103 D15 0.01517 0.03109 0.000001000.00000 104 D16 0.12477 -0.06508 0.000001000.00000 105 D17 -0.02148 -0.01454 0.000001000.00000 106 D18 -0.01540 -0.02395 0.000001000.00000 107 D19 0.11370 -0.01601 0.000001000.00000 108 D20 0.10283 -0.03342 0.000001000.00000 109 D21 -0.03063 -0.03494 0.000001000.00000 110 D22 -0.02454 -0.04436 0.000001000.00000 111 D23 0.10455 -0.03641 0.000001000.00000 112 D24 0.09369 -0.05382 0.000001000.00000 113 D25 0.00829 -0.01159 0.000001000.00000 114 D26 -0.01083 -0.03542 0.000001000.00000 115 D27 0.01669 0.00925 0.000001000.00000 116 D28 -0.00242 -0.01457 0.000001000.00000 117 D29 -0.02778 0.04004 0.000001000.00000 118 D30 -0.01456 0.06053 0.000001000.00000 119 D31 -0.01391 0.06075 0.000001000.00000 120 D32 0.00020 0.05332 0.000001000.00000 121 D33 0.01342 0.07381 0.000001000.00000 122 D34 0.01407 0.07403 0.000001000.00000 123 D35 0.03775 0.05022 0.000001000.00000 124 D36 0.05097 0.07071 0.000001000.00000 125 D37 0.05162 0.07092 0.000001000.00000 126 D38 0.03487 0.12416 0.000001000.00000 127 D39 0.04809 0.14465 0.000001000.00000 128 D40 0.04874 0.14487 0.000001000.00000 129 D41 0.06271 -0.06048 0.000001000.00000 130 D42 0.03178 -0.07202 0.000001000.00000 131 D43 -0.06472 -0.02489 0.000001000.00000 132 D44 0.13183 -0.07838 0.000001000.00000 133 D45 0.10089 -0.08992 0.000001000.00000 134 D46 0.00439 -0.04279 0.000001000.00000 135 D47 0.06729 -0.06809 0.000001000.00000 136 D48 0.03635 -0.07963 0.000001000.00000 137 D49 -0.06015 -0.03250 0.000001000.00000 138 D50 0.06435 -0.06309 0.000001000.00000 139 D51 -0.00563 -0.12972 0.000001000.00000 140 D52 -0.02038 -0.07359 0.000001000.00000 141 D53 -0.00115 -0.04918 0.000001000.00000 142 D54 0.00615 0.00909 0.000001000.00000 143 D55 0.02538 0.03351 0.000001000.00000 144 D56 -0.07042 0.02054 0.000001000.00000 145 D57 -0.05118 0.04495 0.000001000.00000 146 D58 -0.07580 -0.08019 0.000001000.00000 147 D59 -0.05657 -0.05578 0.000001000.00000 148 D60 -0.04542 0.01846 0.000001000.00000 149 D61 -0.04370 0.01427 0.000001000.00000 150 D62 -0.03949 0.01563 0.000001000.00000 151 D63 -0.01326 0.10291 0.000001000.00000 152 D64 -0.01154 0.09872 0.000001000.00000 153 D65 -0.00732 0.10008 0.000001000.00000 154 D66 -0.09996 0.02733 0.000001000.00000 155 D67 -0.09824 0.02314 0.000001000.00000 156 D68 -0.09402 0.02450 0.000001000.00000 157 D69 -0.11133 0.13232 0.000001000.00000 158 D70 -0.10961 0.12813 0.000001000.00000 159 D71 -0.10539 0.12949 0.000001000.00000 160 D72 -0.15141 0.18808 0.000001000.00000 161 D73 0.03789 -0.03295 0.000001000.00000 162 D74 0.07448 -0.01140 0.000001000.00000 163 D75 -0.23201 0.15959 0.000001000.00000 164 D76 -0.04271 -0.06144 0.000001000.00000 165 D77 -0.00612 -0.03989 0.000001000.00000 166 D78 -0.12142 0.21822 0.000001000.00000 167 D79 0.06788 -0.00282 0.000001000.00000 168 D80 0.10447 0.01874 0.000001000.00000 169 D81 0.05340 0.01061 0.000001000.00000 170 D82 0.07733 0.03540 0.000001000.00000 171 D83 0.05667 -0.03398 0.000001000.00000 172 D84 0.03393 -0.05874 0.000001000.00000 173 D85 0.03193 -0.06059 0.000001000.00000 174 D86 0.04387 -0.04345 0.000001000.00000 175 D87 0.02113 -0.06822 0.000001000.00000 176 D88 0.01913 -0.07006 0.000001000.00000 177 D89 0.03900 -0.04476 0.000001000.00000 178 D90 0.01625 -0.06953 0.000001000.00000 179 D91 0.01425 -0.07137 0.000001000.00000 180 D92 0.05005 -0.00276 0.000001000.00000 181 D93 0.05809 0.01658 0.000001000.00000 182 D94 -0.01637 -0.02408 0.000001000.00000 183 D95 -0.11775 0.05718 0.000001000.00000 184 D96 0.13000 -0.04359 0.000001000.00000 185 D97 0.02861 0.03767 0.000001000.00000 186 D98 -0.14715 0.06394 0.000001000.00000 187 D99 -0.14510 0.00517 0.000001000.00000 188 D100 0.05231 0.00730 0.000001000.00000 189 D101 0.05376 0.02020 0.000001000.00000 190 D102 -0.03992 -0.04184 0.000001000.00000 191 D103 -0.06124 -0.12100 0.000001000.00000 192 D104 -0.03597 -0.02431 0.000001000.00000 193 D105 -0.05729 -0.10348 0.000001000.00000 194 D106 -0.14368 0.09302 0.000001000.00000 195 D107 -0.21844 0.02342 0.000001000.00000 RFO step: Lambda0=1.462873854D-03 Lambda=-4.28881259D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01648816 RMS(Int)= 0.00769847 Iteration 2 RMS(Cart)= 0.00062696 RMS(Int)= 0.00763559 Iteration 3 RMS(Cart)= 0.00000151 RMS(Int)= 0.22493474 Iteration 4 RMS(Cart)= 0.00452364 RMS(Int)= 0.22459094 Iteration 5 RMS(Cart)= 0.00016875 RMS(Int)= 0.22346103 Iteration 6 RMS(Cart)= 0.00015597 RMS(Int)= 0.22232530 Iteration 7 RMS(Cart)= 0.00014438 RMS(Int)= 0.22117753 Iteration 8 RMS(Cart)= 0.00013383 RMS(Int)= 0.22000887 Iteration 9 RMS(Cart)= 0.00012419 RMS(Int)= 0.21880513 Iteration 10 RMS(Cart)= 0.00011534 RMS(Int)= 0.21754004 Iteration 11 RMS(Cart)= 0.00010721 RMS(Int)= 0.21615405 Iteration 12 RMS(Cart)= 0.00009939 RMS(Int)= 0.21445067 Iteration 13 RMS(Cart)= 0.00009286 RMS(Int)= 0.21023635 Iteration 14 RMS(Cart)= 0.00008562 RMS(Int)= 0.20904878 Iteration 15 RMS(Cart)= 0.00007909 RMS(Int)= 0.20717759 Iteration 16 RMS(Cart)= 0.00003287 RMS(Int)= 0.01467173 Iteration 17 RMS(Cart)= 0.00000229 RMS(Int)= 0.01339102 New curvilinear step failed, DQL= 3.04D+00 SP=-9.85D-01. ITry= 1 IFail=1 DXMaxC= 7.71D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed: FormB failed. ITry= 2 IFail=2 DXMaxC= 7.19D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.01319052 RMS(Int)= 0.00618157 New curvilinear step failed: FormB failed. ITry= 3 IFail=2 DXMaxC= 6.64D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed: FormB failed. ITry= 4 IFail=2 DXMaxC= 5.59D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed: FormB failed. ITry= 5 IFail=2 DXMaxC= 4.79D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00822852 RMS(Int)= 0.00390199 Iteration 2 RMS(Cart)= 0.00010858 RMS(Int)= 0.00382283 SLEqS3 Cycle: 121 Max:0.616273E-02 RMS:0.111042E-02 Conv:0.582796E-03 Iteration 3 RMS(Cart)= 0.00305340 RMS(Int)= 0.00058511 Iteration 4 RMS(Cart)= 0.00063527 RMS(Int)= 0.00010381 Iteration 5 RMS(Cart)= 0.00003231 RMS(Int)= 0.00007657 Iteration 6 RMS(Cart)= 0.00000074 RMS(Int)= 0.00007656 ITry= 6 IFail=0 DXMaxC= 3.81D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26484 0.00377 0.00000 0.00803 0.00401 2.26885 R2 2.26324 -0.00010 0.00000 -0.00249 -0.00124 2.26199 R3 2.55085 0.00114 0.00000 0.01495 0.00748 2.55833 R4 2.87582 -0.00148 0.00000 -0.00070 -0.00031 2.87551 R5 2.82319 -0.00049 0.00000 0.00926 0.00464 2.82783 R6 2.64592 -0.00681 0.00000 -0.04546 -0.02272 2.62320 R7 2.86512 0.00040 0.00000 0.00012 0.00004 2.86516 R8 2.57228 0.00175 0.00000 -0.00389 -0.00193 2.57035 R9 2.02924 -0.00014 0.00000 -0.00033 -0.00017 2.02907 R10 2.04244 0.00065 0.00000 -0.00026 -0.00013 2.04231 R11 2.91037 0.00048 0.00000 0.00512 0.00257 2.91294 R12 2.89947 -0.00139 0.00000 0.00222 0.00110 2.90057 R13 4.01986 -0.00009 0.00000 -0.00672 -0.00332 4.01655 R14 2.62919 0.00290 0.00000 0.02361 0.01185 2.64104 R15 2.05531 -0.00451 0.00000 0.00817 0.00421 2.05952 R16 2.83322 0.00154 0.00000 0.00689 0.00343 2.83666 R17 5.11360 0.00587 0.00000 -0.03083 -0.01543 5.09817 R18 3.32416 0.00484 0.00000 -0.10331 -0.05174 3.27242 R19 2.02472 0.00000 0.00000 -0.00050 -0.00025 2.02447 R20 3.91162 -0.00034 0.00000 -0.03279 -0.01641 3.89521 R21 4.91096 -0.00008 0.00000 -0.03159 -0.01579 4.89517 R22 2.03959 0.00061 0.00000 0.00126 0.00063 2.04022 R23 2.06433 -0.00090 0.00000 -0.00445 -0.00222 2.06210 R24 2.93106 0.00267 0.00000 0.00940 0.00470 2.93576 R25 2.04140 -0.00013 0.00000 -0.00102 -0.00051 2.04089 R26 2.04862 -0.00013 0.00000 -0.00077 -0.00039 2.04823 R27 2.10042 0.00077 0.00000 -0.02106 -0.01051 2.08991 R28 2.82638 -0.00071 0.00000 -0.01150 -0.00586 2.82053 R29 1.97775 0.00980 0.00000 0.08236 0.04114 2.01889 A1 2.19604 0.00065 0.00000 -0.00104 -0.00056 2.19549 A2 2.23410 0.00134 0.00000 0.01322 0.00657 2.24067 A3 1.85277 -0.00199 0.00000 -0.01249 -0.00619 1.84658 A4 2.05018 0.00049 0.00000 0.00278 0.00138 2.05156 A5 2.42727 -0.00075 0.00000 0.01040 0.00518 2.43246 A6 1.80323 0.00022 0.00000 -0.01508 -0.00759 1.79564 A7 1.93967 0.00034 0.00000 0.00653 0.00320 1.94288 A8 2.09623 0.00166 0.00000 0.00645 0.00318 2.09942 A9 2.08443 -0.00087 0.00000 -0.00424 -0.00210 2.08233 A10 2.09193 -0.00077 0.00000 -0.00100 -0.00049 2.09144 A11 1.93351 0.00054 0.00000 0.01154 0.00578 1.93930 A12 1.88533 0.00028 0.00000 0.00731 0.00366 1.88899 A13 1.75130 -0.00007 0.00000 0.00761 0.00385 1.75515 A14 1.32477 -0.00043 0.00000 0.01676 0.00843 1.33320 A15 1.92865 0.00030 0.00000 0.00507 0.00245 1.93110 A16 1.93214 -0.00080 0.00000 -0.01666 -0.00833 1.92382 A17 2.02448 -0.00020 0.00000 -0.01265 -0.00639 2.01809 A18 2.46331 -0.00026 0.00000 -0.00764 -0.00398 2.45934 A19 2.12236 -0.00112 0.00000 -0.00305 -0.00176 2.12060 A20 2.12498 -0.00154 0.00000 -0.00863 -0.00445 2.12053 A21 1.65974 -0.00070 0.00000 0.00321 0.00159 1.66133 A22 1.77171 0.00205 0.00000 0.01183 0.00592 1.77763 A23 2.03239 0.00251 0.00000 0.00538 0.00234 2.03473 A24 1.77738 0.00362 0.00000 0.04251 0.02128 1.79865 A25 1.34659 -0.00108 0.00000 0.02458 0.01225 1.35884 A26 1.43570 0.00118 0.00000 0.03050 0.01522 1.45092 A27 2.07289 -0.00071 0.00000 -0.00860 -0.00427 2.06862 A28 2.10874 0.00065 0.00000 0.00833 0.00415 2.11288 A29 2.09486 0.00008 0.00000 0.00087 0.00042 2.09527 A30 1.90055 -0.00069 0.00000 -0.00198 -0.00099 1.89956 A31 1.85178 -0.00044 0.00000 -0.00507 -0.00253 1.84925 A32 1.97570 0.00175 0.00000 0.00502 0.00251 1.97820 A33 1.87589 0.00040 0.00000 0.00233 0.00116 1.87706 A34 1.92943 -0.00013 0.00000 -0.00214 -0.00111 1.92833 A35 1.92638 -0.00096 0.00000 0.00163 0.00086 1.92724 A36 1.97954 -0.00074 0.00000 -0.00436 -0.00225 1.97729 A37 1.91323 0.00029 0.00000 -0.00063 -0.00029 1.91294 A38 1.87611 0.00009 0.00000 0.00266 0.00134 1.87745 A39 1.89772 0.00090 0.00000 0.00747 0.00372 1.90144 A40 1.91148 -0.00045 0.00000 -0.00796 -0.00392 1.90756 A41 1.88350 -0.00009 0.00000 0.00303 0.00151 1.88501 A42 2.08279 -0.00128 0.00000 0.00846 0.00421 2.08700 A43 1.81973 0.00028 0.00000 -0.00214 -0.00106 1.81866 A44 1.74004 0.00057 0.00000 -0.00650 -0.00326 1.73678 A45 1.84862 0.00038 0.00000 0.00448 0.00227 1.85089 A46 2.01379 0.00097 0.00000 0.01757 0.00872 2.02250 A47 3.55976 0.00085 0.00000 -0.00865 -0.00432 3.55544 A48 2.01809 -0.00089 0.00000 -0.03199 -0.01598 2.00212 A49 0.76651 -0.00055 0.00000 0.00112 0.00053 0.76705 A50 0.96404 -0.00079 0.00000 0.00206 0.00102 0.96505 A51 2.71186 -0.00102 0.00000 -0.02267 -0.01157 2.70029 A52 1.89838 0.00121 0.00000 0.02926 0.01482 1.91320 A53 2.36725 -0.00815 0.00000 -0.02118 -0.01064 2.35661 A54 1.59359 -0.00017 0.00000 0.00722 0.00358 1.59718 A55 0.34858 0.00715 0.00000 -0.00292 -0.00161 0.34697 A56 4.26563 -0.00694 0.00000 0.00808 0.00418 4.26981 A57 2.59316 0.00147 0.00000 0.05016 0.02514 2.61830 A58 2.58837 -0.01197 0.00000 -0.01050 -0.00510 2.58326 A59 3.14159 -0.00909 0.00000 -0.00199 -0.00131 3.14028 D1 -2.85444 0.00002 0.00000 -0.01440 -0.00708 -2.86152 D2 0.31079 -0.00026 0.00000 -0.00116 -0.00062 0.31017 D3 0.43829 -0.00021 0.00000 0.00020 0.00017 0.43846 D4 -1.61893 -0.00016 0.00000 -0.00887 -0.00441 -1.62334 D5 2.64616 0.00072 0.00000 0.02312 0.01157 2.65773 D6 -2.72763 0.00007 0.00000 -0.01369 -0.00665 -2.73428 D7 1.49834 0.00011 0.00000 -0.02276 -0.01123 1.48711 D8 -0.51976 0.00100 0.00000 0.00923 0.00475 -0.51501 D9 3.12947 -0.00074 0.00000 -0.02592 -0.01291 3.11656 D10 0.04939 -0.00021 0.00000 -0.00299 -0.00160 0.04780 D11 0.32696 0.00037 0.00000 -0.04017 -0.02000 0.30696 D12 2.82385 0.00103 0.00000 0.03115 0.01558 2.83943 D13 0.23069 -0.00044 0.00000 -0.01901 -0.00956 0.22113 D14 -2.89799 -0.00025 0.00000 -0.07216 -0.03587 -2.93387 D15 -0.40110 0.00040 0.00000 -0.00084 -0.00030 -0.40140 D16 -2.99426 -0.00107 0.00000 -0.05100 -0.02544 -3.01970 D17 2.93011 0.00057 0.00000 0.01697 0.00848 2.93859 D18 0.81545 -0.00031 0.00000 -0.00099 -0.00049 0.81496 D19 -1.31144 -0.00016 0.00000 0.00649 0.00329 -1.30815 D20 -1.62259 0.00006 0.00000 0.00361 0.00186 -1.62073 D21 -0.36760 0.00066 0.00000 0.02572 0.01284 -0.35476 D22 -2.48225 -0.00022 0.00000 0.00776 0.00386 -2.47839 D23 1.67404 -0.00007 0.00000 0.01524 0.00764 1.68169 D24 1.36289 0.00015 0.00000 0.01236 0.00622 1.36911 D25 -0.15700 0.00054 0.00000 0.01320 0.00662 -0.15037 D26 2.86049 0.00073 0.00000 0.01875 0.00935 2.86984 D27 3.14138 0.00046 0.00000 0.00470 0.00238 -3.13942 D28 -0.12432 0.00065 0.00000 0.01025 0.00512 -0.11920 D29 -0.87547 0.00140 0.00000 0.01546 0.00769 -0.86778 D30 -3.00008 0.00054 0.00000 0.00930 0.00466 -2.99542 D31 1.24018 0.00044 0.00000 0.00454 0.00227 1.24245 D32 -2.99314 0.00037 0.00000 -0.00646 -0.00331 -2.99645 D33 1.16544 -0.00049 0.00000 -0.01262 -0.00634 1.15910 D34 -0.87749 -0.00059 0.00000 -0.01738 -0.00872 -0.88621 D35 1.07290 0.00139 0.00000 0.02279 0.01135 1.08425 D36 -1.05171 0.00053 0.00000 0.01662 0.00832 -1.04339 D37 -3.09463 0.00043 0.00000 0.01187 0.00593 -3.08870 D38 0.69088 0.00096 0.00000 0.04932 0.02459 0.71547 D39 -1.43373 0.00010 0.00000 0.04315 0.02155 -1.41217 D40 2.80654 0.00000 0.00000 0.03840 0.01917 2.82570 D41 -2.67446 0.00091 0.00000 -0.02254 -0.01133 -2.68579 D42 -0.63224 0.00079 0.00000 -0.01671 -0.00837 -0.64062 D43 1.53674 0.00031 0.00000 -0.03626 -0.01822 1.51852 D44 -0.63180 0.00118 0.00000 -0.01206 -0.00609 -0.63789 D45 1.41042 0.00105 0.00000 -0.00623 -0.00313 1.40729 D46 -2.70379 0.00058 0.00000 -0.02579 -0.01297 -2.71676 D47 1.58360 0.00071 0.00000 -0.03051 -0.01531 1.56829 D48 -2.65737 0.00059 0.00000 -0.02468 -0.01235 -2.66972 D49 -0.48839 0.00011 0.00000 -0.04424 -0.02219 -0.51058 D50 2.49884 0.00072 0.00000 -0.01289 -0.00644 2.49240 D51 0.73000 0.00079 0.00000 -0.04496 -0.02244 0.70755 D52 2.76896 0.00197 0.00000 0.05281 0.02631 2.79527 D53 -0.24953 0.00173 0.00000 0.04675 0.02333 -0.22621 D54 -0.46499 0.00003 0.00000 -0.03107 -0.01551 -0.48050 D55 2.79970 -0.00021 0.00000 -0.03712 -0.01849 2.78121 D56 0.89698 -0.00162 0.00000 0.00017 0.00001 0.89699 D57 -2.12152 -0.00185 0.00000 -0.00589 -0.00297 -2.12449 D58 1.07019 0.00240 0.00000 0.01089 0.00537 1.07556 D59 -1.94830 0.00216 0.00000 0.00484 0.00239 -1.94591 D60 2.48744 0.00086 0.00000 0.03922 0.01956 2.50699 D61 -1.78131 0.00076 0.00000 0.03836 0.01913 -1.76218 D62 0.33391 0.00032 0.00000 0.03996 0.01998 0.35389 D63 -0.74200 -0.00116 0.00000 -0.04094 -0.02048 -0.76249 D64 1.27244 -0.00126 0.00000 -0.04180 -0.02091 1.25153 D65 -2.89553 -0.00170 0.00000 -0.04019 -0.02006 -2.91559 D66 0.95063 0.00200 0.00000 0.01780 0.00896 0.95959 D67 2.96507 0.00190 0.00000 0.01694 0.00853 2.97360 D68 -1.20290 0.00146 0.00000 0.01855 0.00938 -1.19352 D69 0.76331 -0.00233 0.00000 0.00648 0.00329 0.76661 D70 2.77775 -0.00243 0.00000 0.00562 0.00286 2.78062 D71 -1.39021 -0.00287 0.00000 0.00723 0.00371 -1.38650 D72 1.96257 0.00153 0.00000 0.04664 0.02321 1.98578 D73 -0.57355 0.00064 0.00000 -0.02578 -0.01286 -0.58642 D74 2.16063 0.00095 0.00000 0.00863 0.00430 2.16492 D75 -0.19806 0.00203 0.00000 0.03833 0.01909 -0.17897 D76 -2.73418 0.00114 0.00000 -0.03410 -0.01699 -2.75117 D77 0.00000 0.00145 0.00000 0.00032 0.00017 0.00017 D78 -2.20113 0.00013 0.00000 0.03624 0.01797 -2.18317 D79 1.54593 -0.00076 0.00000 -0.03618 -0.01811 1.52782 D80 -2.00307 -0.00045 0.00000 -0.00177 -0.00095 -2.00403 D81 -1.00608 0.00024 0.00000 0.00577 0.00285 -1.00324 D82 1.10492 -0.00122 0.00000 0.00128 0.00065 1.10557 D83 0.36348 -0.00099 0.00000 -0.03319 -0.01661 0.34687 D84 2.49672 -0.00046 0.00000 -0.03153 -0.01580 2.48092 D85 -1.73219 -0.00030 0.00000 -0.02809 -0.01408 -1.74627 D86 -1.77406 -0.00125 0.00000 -0.03262 -0.01629 -1.79035 D87 0.35918 -0.00072 0.00000 -0.03095 -0.01548 0.34370 D88 2.41345 -0.00057 0.00000 -0.02752 -0.01376 2.39969 D89 2.43606 -0.00106 0.00000 -0.03520 -0.01758 2.41848 D90 -1.71388 -0.00053 0.00000 -0.03353 -0.01677 -1.73065 D91 0.34039 -0.00037 0.00000 -0.03009 -0.01505 0.32534 D92 2.21199 -0.00114 0.00000 0.01108 0.00555 2.21754 D93 1.72554 -0.00186 0.00000 0.00571 0.00287 1.72841 D94 0.56913 0.00011 0.00000 0.00494 0.00231 0.57144 D95 -2.82559 -0.00024 0.00000 0.01664 0.00849 -2.81711 D96 2.82301 -0.00049 0.00000 0.02139 0.01052 2.83353 D97 -0.57172 -0.00084 0.00000 0.03309 0.01669 -0.55502 D98 -2.69369 0.00044 0.00000 0.02291 0.01158 -2.68212 D99 -2.92803 0.00317 0.00000 0.03832 0.01933 -2.90869 D100 2.54461 -0.00027 0.00000 0.02453 0.01221 2.55682 D101 2.28639 -0.00080 0.00000 0.02229 0.01111 2.29750 D102 -0.95345 0.00240 0.00000 0.02815 0.01415 -0.93930 D103 -1.40414 0.00558 0.00000 0.02733 0.01376 -1.39038 D104 -1.06029 0.00238 0.00000 0.03125 0.01568 -1.04461 D105 -1.51099 0.00556 0.00000 0.03043 0.01529 -1.49570 D106 3.02408 0.00106 0.00000 0.01908 0.00962 3.03371 D107 2.96808 0.00000 0.00000 -0.00422 -0.00211 2.96597 Item Value Threshold Converged? Maximum Force 0.011968 0.000450 NO RMS Force 0.002157 0.000300 NO Maximum Displacement 0.038080 0.001800 NO RMS Displacement 0.007951 0.001200 NO Predicted change in Energy=-1.110604D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.393854 1.263358 -0.719811 2 8 0 0.687151 5.627088 -0.210267 3 6 0 0.836961 4.475132 -0.498976 4 6 0 0.391845 2.166189 -0.624565 5 8 0 -0.150536 3.560704 -0.645512 6 6 0 4.430275 3.733394 -1.290601 7 6 0 3.459213 4.269508 -0.256958 8 6 0 4.331654 1.609067 -0.243586 9 6 0 4.759138 2.413642 -1.303370 10 1 0 4.746094 4.370354 -2.095248 11 1 0 5.235873 1.971034 -2.154551 12 1 0 4.277215 0.524663 -0.337827 13 1 0 3.457703 5.350211 -0.247857 14 6 0 4.089822 2.177379 1.124561 15 1 0 3.242949 1.674151 1.566366 16 1 0 4.970267 1.920696 1.715901 17 6 0 3.867932 3.714986 1.122009 18 1 0 3.109755 3.961033 1.850712 19 1 0 4.786792 4.209931 1.414437 20 6 0 2.131501 3.741684 -0.817810 21 1 0 2.216752 3.807712 -1.918475 22 6 0 1.745897 2.364218 -0.391634 23 1 0 2.609467 1.735505 -0.373309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.524416 0.000000 3 C 3.446617 1.196995 0.000000 4 C 1.200624 3.498095 2.354808 0.000000 5 O 2.311390 2.271805 1.353810 1.496425 0.000000 6 C 5.449688 4.331764 3.753499 4.382768 4.629232 7 C 4.908899 3.086994 2.641412 3.737356 3.699144 8 C 4.762009 5.424758 4.526857 3.997202 4.905146 9 C 5.311970 5.301150 4.503362 4.426654 5.084627 10 H 6.161519 4.648393 4.223788 5.097130 5.170518 11 H 5.852616 6.151248 5.325586 5.083656 5.815295 12 H 4.744519 6.240158 5.240947 4.227638 5.377471 13 H 5.635566 2.784607 2.774367 4.436147 4.047204 14 C 4.933608 5.025975 4.300773 4.090795 4.798685 15 H 4.315286 5.031326 4.230829 3.629198 4.468470 16 H 5.927780 5.982687 5.339948 5.147815 5.872693 17 C 5.250295 3.943154 3.520256 4.187180 4.392723 18 H 5.114716 3.590597 3.309218 4.090905 4.125639 19 H 6.330592 4.631961 4.396891 5.258324 5.389072 20 C 3.539650 2.451531 1.521656 2.354981 2.295678 21 H 3.837421 2.927078 2.089079 2.774724 2.699167 22 C 2.428606 3.435136 2.300793 1.388139 2.256655 23 H 3.059890 4.343535 3.265445 2.272987 3.320100 6 7 8 9 10 6 C 0.000000 7 C 1.516178 0.000000 8 C 2.370386 2.799870 0.000000 9 C 1.360169 2.495800 1.397578 0.000000 10 H 1.073740 2.246228 3.350391 2.110915 0.000000 11 H 2.121629 3.469922 2.144859 1.071302 2.449518 12 H 3.350695 3.833996 1.089852 2.175492 4.254141 13 H 2.155762 1.080743 3.841870 3.381017 2.456201 14 C 2.893112 2.585201 1.501095 2.529556 3.950570 15 H 3.716515 3.179175 2.113159 3.328823 4.789193 16 H 3.551975 3.419412 2.084353 3.066525 4.536071 17 C 2.477349 1.541460 2.552407 2.893132 3.398738 18 H 3.415178 2.158599 3.377997 3.881123 4.291357 19 H 2.769733 2.135317 3.117800 3.257897 3.513585 20 C 2.346904 1.534917 3.117444 2.983947 2.977107 21 H 2.302049 2.125465 3.480245 2.964036 2.597187 22 C 3.144625 2.565875 2.697834 3.148544 3.990998 23 H 2.854527 2.675215 1.731688 2.438436 3.804297 11 12 13 14 15 11 H 0.000000 12 H 2.512270 0.000000 13 H 4.268045 4.895468 0.000000 14 C 3.479739 2.214760 3.514252 0.000000 15 H 4.231443 2.452953 4.104990 1.079640 0.000000 16 H 3.879882 2.578183 4.231521 1.091217 1.751220 17 C 3.955816 3.532250 2.172276 1.553537 2.180152 18 H 4.952031 4.238078 2.540644 2.160845 2.308338 19 H 4.236981 4.112334 2.414526 2.168194 2.972661 20 C 3.815652 3.896626 2.161254 3.170942 3.345789 21 H 3.541781 4.185972 2.590410 3.927651 4.212989 22 C 3.929682 3.129605 3.444867 2.797809 2.559515 23 H 3.182186 2.061257 3.715016 2.151816 2.041421 16 17 18 19 20 16 H 0.000000 17 C 2.187996 0.000000 18 H 2.764535 1.079990 0.000000 19 H 2.316277 1.083877 1.750640 0.000000 20 C 4.218327 2.603613 2.850632 3.500393 0.000000 21 H 4.934710 3.461147 3.876562 4.227906 1.105934 22 C 3.877496 2.935765 3.072140 3.989435 1.492558 23 H 3.157922 2.781735 3.185833 3.749608 2.109689 21 22 23 21 H 0.000000 22 C 2.153282 0.000000 23 H 2.614538 1.068349 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.500590 2.228951 0.033122 2 8 0 -1.927487 -2.251695 -0.223222 3 6 0 -1.664197 -1.114630 0.042405 4 6 0 -1.828077 1.234463 0.047872 5 8 0 -2.539532 -0.081982 0.057572 6 6 0 1.898669 -0.778201 1.174462 7 6 0 0.974227 -1.238320 0.064285 8 6 0 2.168675 1.293969 0.055562 9 6 0 2.386684 0.491398 1.178762 10 1 0 2.052301 -1.412365 2.027193 11 1 0 2.829253 0.910439 2.059799 12 1 0 2.240913 2.380109 0.109048 13 1 0 0.838875 -2.310255 0.089587 14 6 0 1.992973 0.698973 -1.311330 15 1 0 1.262807 1.280772 -1.853539 16 1 0 2.952179 0.820918 -1.817102 17 6 0 1.581915 -0.798917 -1.282466 18 1 0 0.873982 -0.983594 -2.076887 19 1 0 2.456068 -1.413742 -1.463115 20 6 0 -0.325785 -0.529587 0.468804 21 1 0 -0.357595 -0.556587 1.573951 22 6 0 -0.493036 0.864130 -0.038452 23 1 0 0.439802 1.382446 0.011863 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2915966 0.6894052 0.5484503 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 797.9258613534 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 4.20D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\final project\Dielsalder_react_prod_ENDO_Qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.003534 -0.000412 0.000533 Ang= 0.41 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.511902738 A.U. after 15 cycles NFock= 15 Conv=0.48D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000274392 -0.000909602 -0.000150872 2 8 0.000136189 0.000111995 0.000193570 3 6 0.001047024 0.001058180 -0.000287260 4 6 -0.000808885 -0.000809689 0.004348937 5 8 0.000003977 0.000423371 -0.000016401 6 6 -0.000004085 0.000475813 0.000757256 7 6 0.003814997 -0.001367376 -0.001579958 8 6 0.001126266 -0.004272835 0.004013278 9 6 0.001789112 0.000333623 0.000007738 10 1 -0.000374887 -0.000088271 -0.000141198 11 1 -0.000228109 -0.000122388 0.000038803 12 1 0.007658160 0.010107052 -0.001070517 13 1 -0.000120538 0.000542608 0.000238245 14 6 0.001278316 0.000760860 -0.000951063 15 1 0.000031565 0.000028775 0.000852656 16 1 0.000375741 0.000283564 -0.000911613 17 6 -0.001282853 0.001169936 0.001220709 18 1 -0.000649078 -0.000307781 -0.000610816 19 1 -0.000398369 0.000176626 0.000792329 20 6 -0.003943798 -0.000789525 0.002144319 21 1 -0.000686271 0.001095375 -0.000816743 22 6 0.016171414 0.017298665 -0.007209365 23 1 -0.024661494 -0.025198977 -0.000862033 ------------------------------------------------------------------- Cartesian Forces: Max 0.025198977 RMS 0.005563579 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011187338 RMS 0.001676150 Search for a saddle point. Step number 60 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 59 60 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.16692 -0.00471 0.00005 0.00206 0.01049 Eigenvalues --- 0.01373 0.01440 0.01677 0.01959 0.02205 Eigenvalues --- 0.02332 0.02667 0.02865 0.03271 0.03390 Eigenvalues --- 0.03647 0.03773 0.03975 0.04093 0.04256 Eigenvalues --- 0.04473 0.04967 0.05749 0.06087 0.06732 Eigenvalues --- 0.07734 0.07980 0.08078 0.08881 0.10904 Eigenvalues --- 0.12057 0.12301 0.12441 0.13160 0.13548 Eigenvalues --- 0.15207 0.15698 0.16650 0.17245 0.19691 Eigenvalues --- 0.21785 0.22181 0.23370 0.24093 0.24755 Eigenvalues --- 0.25028 0.27269 0.27336 0.28128 0.29327 Eigenvalues --- 0.29647 0.30029 0.30683 0.30842 0.31882 Eigenvalues --- 0.33584 0.34624 0.35594 0.35647 0.44180 Eigenvalues --- 0.55605 0.85538 0.869141000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: A59 A58 A56 D78 A53 1 0.33235 0.31291 0.23332 0.21593 0.20478 D11 A55 D72 D14 D75 1 -0.20303 -0.19333 0.18193 -0.16981 0.15710 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00133 -0.01225 -0.01333 -0.16692 2 R2 -0.00165 0.00606 -0.00230 -0.00471 3 R3 0.00317 -0.01522 0.00003 0.00005 4 R4 0.01289 0.00666 -0.00065 0.00206 5 R5 0.02308 0.03171 -0.00011 0.01049 6 R6 -0.00325 0.01886 0.00025 0.01373 7 R7 0.00701 -0.00126 -0.00097 0.01440 8 R8 -0.00777 0.01585 -0.00158 0.01677 9 R9 -0.00158 0.00092 -0.00068 0.01959 10 R10 -0.03017 -0.00670 0.00237 0.02205 11 R11 0.01119 0.00484 0.00068 0.02332 12 R12 -0.13017 0.05765 -0.00095 0.02667 13 R13 -0.19036 0.02874 -0.00006 0.02865 14 R14 -0.02462 -0.03186 0.00052 0.03271 15 R15 0.00858 0.07875 0.00062 0.03390 16 R16 -0.03724 -0.02379 0.00028 0.03647 17 R17 -0.12016 0.09862 0.00055 0.03773 18 R18 -0.15145 -0.04696 0.00051 0.03975 19 R19 -0.00178 -0.00053 -0.00103 0.04093 20 R20 -0.18677 0.03108 0.00058 0.04256 21 R21 -0.05053 -0.02909 0.00039 0.04473 22 R22 -0.00321 -0.00479 -0.00017 0.04967 23 R23 -0.00227 0.00540 0.00011 0.05749 24 R24 -0.02135 -0.01098 0.00060 0.06087 25 R25 -0.00318 0.00078 -0.00086 0.06732 26 R26 -0.00288 -0.00091 -0.00007 0.07734 27 R27 0.05112 -0.03601 -0.00063 0.07980 28 R28 -0.00614 0.00824 0.00004 0.08078 29 R29 0.01551 -0.07474 -0.00123 0.08881 30 A1 0.00479 0.00737 -0.00159 0.10904 31 A2 -0.00951 -0.02531 0.00024 0.12057 32 A3 0.00585 0.01775 -0.00060 0.12301 33 A4 0.00478 -0.00277 0.00013 0.12441 34 A5 0.00323 0.02570 -0.00089 0.13160 35 A6 -0.00470 -0.02048 0.00553 0.13548 36 A7 -0.00439 0.00544 -0.00278 0.15207 37 A8 0.00007 -0.00021 -0.00959 0.15698 38 A9 0.00364 -0.00293 0.00302 0.16650 39 A10 -0.00484 -0.00033 0.00249 0.17245 40 A11 -0.02232 -0.02758 0.00903 0.19691 41 A12 -0.01070 0.00375 -0.00153 0.21785 42 A13 0.13316 0.00899 -0.00333 0.22181 43 A14 0.07356 0.04042 0.00233 0.23370 44 A15 0.01272 0.01321 0.00072 0.24093 45 A16 0.06484 0.00808 0.00067 0.24755 46 A17 -0.16963 -0.00932 -0.00058 0.25028 47 A18 -0.12866 0.00387 -0.00265 0.27269 48 A19 0.04714 0.05331 -0.00836 0.27336 49 A20 0.05045 0.03086 0.00384 0.28128 50 A21 0.12237 -0.01237 -0.00124 0.29327 51 A22 0.13377 -0.07976 0.00038 0.29647 52 A23 -0.09425 -0.06986 -0.00020 0.30029 53 A24 -0.03630 -0.10328 -0.00007 0.30683 54 A25 -0.12753 0.00032 -0.00021 0.30842 55 A26 -0.14502 -0.05621 -0.00012 0.31882 56 A27 -0.01889 -0.00431 0.00119 0.33584 57 A28 0.00645 -0.00661 0.00024 0.34624 58 A29 0.01038 0.00794 -0.00016 0.35594 59 A30 0.02837 0.01397 0.00003 0.35647 60 A31 -0.01166 -0.00751 0.00092 0.44180 61 A32 -0.02844 -0.01146 0.00028 0.55605 62 A33 -0.00508 -0.00580 -0.00050 0.85538 63 A34 -0.00539 0.00254 0.00061 0.86914 64 A35 0.02319 0.00815 0.000001000.00000 65 A36 0.00709 0.01962 0.000001000.00000 66 A37 -0.01955 -0.02137 0.000001000.00000 67 A38 0.01646 0.01027 0.000001000.00000 68 A39 -0.00252 -0.01659 0.000001000.00000 69 A40 -0.00211 0.00515 0.000001000.00000 70 A41 0.00059 0.00279 0.000001000.00000 71 A42 0.08636 -0.00617 0.000001000.00000 72 A43 -0.01705 -0.01172 0.000001000.00000 73 A44 -0.00283 -0.01126 0.000001000.00000 74 A45 -0.07889 0.00327 0.000001000.00000 75 A46 0.06250 -0.02497 0.000001000.00000 76 A47 -0.01988 -0.02297 0.000001000.00000 77 A48 -0.07091 0.05480 0.000001000.00000 78 A49 0.02430 0.01135 0.000001000.00000 79 A50 0.00261 0.03746 0.000001000.00000 80 A51 -0.04784 0.01999 0.000001000.00000 81 A52 0.01692 0.02854 0.000001000.00000 82 A53 -0.02007 0.20478 0.000001000.00000 83 A54 -0.02459 0.00382 0.000001000.00000 84 A55 -0.01945 -0.19333 0.000001000.00000 85 A56 -0.00315 0.23332 0.000001000.00000 86 A57 -0.10973 0.08622 0.000001000.00000 87 A58 0.01941 0.31291 0.000001000.00000 88 A59 0.05236 0.33235 0.000001000.00000 89 D1 0.03559 0.00630 0.000001000.00000 90 D2 -0.00198 0.01337 0.000001000.00000 91 D3 -0.16240 0.06807 0.000001000.00000 92 D4 -0.09813 0.07661 0.000001000.00000 93 D5 -0.02722 0.02181 0.000001000.00000 94 D6 -0.12317 0.06154 0.000001000.00000 95 D7 -0.05891 0.07008 0.000001000.00000 96 D8 0.01200 0.01528 0.000001000.00000 97 D9 0.02391 -0.00816 0.000001000.00000 98 D10 -0.01036 -0.03480 0.000001000.00000 99 D11 0.17822 -0.20303 0.000001000.00000 100 D12 -0.03229 0.00687 0.000001000.00000 101 D13 0.07744 -0.07935 0.000001000.00000 102 D14 0.22486 -0.16981 0.000001000.00000 103 D15 0.01435 0.04009 0.000001000.00000 104 D16 0.12408 -0.04613 0.000001000.00000 105 D17 -0.02130 -0.02425 0.000001000.00000 106 D18 -0.01611 -0.02587 0.000001000.00000 107 D19 0.11399 -0.02138 0.000001000.00000 108 D20 0.10305 -0.03903 0.000001000.00000 109 D21 -0.03024 -0.05047 0.000001000.00000 110 D22 -0.02505 -0.05208 0.000001000.00000 111 D23 0.10505 -0.04760 0.000001000.00000 112 D24 0.09411 -0.06525 0.000001000.00000 113 D25 0.00844 -0.01820 0.000001000.00000 114 D26 -0.01030 -0.04569 0.000001000.00000 115 D27 0.01669 0.00838 0.000001000.00000 116 D28 -0.00206 -0.01912 0.000001000.00000 117 D29 -0.02631 0.03894 0.000001000.00000 118 D30 -0.01369 0.06238 0.000001000.00000 119 D31 -0.01313 0.06480 0.000001000.00000 120 D32 0.00032 0.06239 0.000001000.00000 121 D33 0.01293 0.08584 0.000001000.00000 122 D34 0.01350 0.08825 0.000001000.00000 123 D35 0.03862 0.04738 0.000001000.00000 124 D36 0.05124 0.07083 0.000001000.00000 125 D37 0.05180 0.07325 0.000001000.00000 126 D38 0.03550 0.11050 0.000001000.00000 127 D39 0.04812 0.13395 0.000001000.00000 128 D40 0.04868 0.13637 0.000001000.00000 129 D41 0.06310 -0.05039 0.000001000.00000 130 D42 0.03198 -0.06689 0.000001000.00000 131 D43 -0.06555 -0.00581 0.000001000.00000 132 D44 0.13172 -0.07396 0.000001000.00000 133 D45 0.10060 -0.09046 0.000001000.00000 134 D46 0.00307 -0.02938 0.000001000.00000 135 D47 0.06781 -0.05636 0.000001000.00000 136 D48 0.03669 -0.07285 0.000001000.00000 137 D49 -0.06084 -0.01178 0.000001000.00000 138 D50 0.06492 -0.05939 0.000001000.00000 139 D51 -0.00436 -0.11420 0.000001000.00000 140 D52 -0.01769 -0.09971 0.000001000.00000 141 D53 0.00111 -0.07147 0.000001000.00000 142 D54 0.00575 0.02557 0.000001000.00000 143 D55 0.02456 0.05382 0.000001000.00000 144 D56 -0.07101 0.01759 0.000001000.00000 145 D57 -0.05221 0.04584 0.000001000.00000 146 D58 -0.07511 -0.08374 0.000001000.00000 147 D59 -0.05630 -0.05550 0.000001000.00000 148 D60 -0.04434 0.00307 0.000001000.00000 149 D61 -0.04265 -0.00083 0.000001000.00000 150 D62 -0.03871 -0.00263 0.000001000.00000 151 D63 -0.01223 0.13112 0.000001000.00000 152 D64 -0.01054 0.12722 0.000001000.00000 153 D65 -0.00660 0.12542 0.000001000.00000 154 D66 -0.10018 0.02474 0.000001000.00000 155 D67 -0.09849 0.02085 0.000001000.00000 156 D68 -0.09456 0.01904 0.000001000.00000 157 D69 -0.11321 0.13094 0.000001000.00000 158 D70 -0.11152 0.12705 0.000001000.00000 159 D71 -0.10759 0.12524 0.000001000.00000 160 D72 -0.15012 0.18193 0.000001000.00000 161 D73 0.03877 -0.01712 0.000001000.00000 162 D74 0.07537 -0.01867 0.000001000.00000 163 D75 -0.23219 0.15710 0.000001000.00000 164 D76 -0.04330 -0.04195 0.000001000.00000 165 D77 -0.00670 -0.04350 0.000001000.00000 166 D78 -0.11949 0.21593 0.000001000.00000 167 D79 0.06940 0.01688 0.000001000.00000 168 D80 0.10600 0.01533 0.000001000.00000 169 D81 0.05326 0.00471 0.000001000.00000 170 D82 0.07780 0.02775 0.000001000.00000 171 D83 0.05517 -0.02280 0.000001000.00000 172 D84 0.03307 -0.04895 0.000001000.00000 173 D85 0.03113 -0.05221 0.000001000.00000 174 D86 0.04261 -0.03470 0.000001000.00000 175 D87 0.02051 -0.06085 0.000001000.00000 176 D88 0.01856 -0.06411 0.000001000.00000 177 D89 0.03766 -0.03426 0.000001000.00000 178 D90 0.01557 -0.06041 0.000001000.00000 179 D91 0.01362 -0.06368 0.000001000.00000 180 D92 0.04946 -0.01193 0.000001000.00000 181 D93 0.05668 0.01000 0.000001000.00000 182 D94 -0.01594 -0.03530 0.000001000.00000 183 D95 -0.11738 0.05120 0.000001000.00000 184 D96 0.13044 -0.06725 0.000001000.00000 185 D97 0.02899 0.01925 0.000001000.00000 186 D98 -0.14664 0.05632 0.000001000.00000 187 D99 -0.14240 0.00202 0.000001000.00000 188 D100 0.05207 -0.01505 0.000001000.00000 189 D101 0.05282 -0.00059 0.000001000.00000 190 D102 -0.03875 -0.05032 0.000001000.00000 191 D103 -0.05936 -0.11812 0.000001000.00000 192 D104 -0.03503 -0.03492 0.000001000.00000 193 D105 -0.05564 -0.10273 0.000001000.00000 194 D106 -0.14365 0.10236 0.000001000.00000 195 D107 -0.21913 0.03022 0.000001000.00000 RFO step: Lambda0=1.057412913D-03 Lambda=-6.11717616D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.867 Iteration 1 RMS(Cart)= 0.03647989 RMS(Int)= 0.00634499 Iteration 2 RMS(Cart)= 0.00143118 RMS(Int)= 0.00133749 Iteration 3 RMS(Cart)= 0.00010159 RMS(Int)= 0.00132999 Iteration 4 RMS(Cart)= 0.00000068 RMS(Int)= 0.00132998 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26885 0.00088 0.00000 -0.00834 -0.00834 2.26051 R2 2.26199 0.00014 0.00000 0.00087 0.00087 2.26286 R3 2.55833 -0.00028 0.00000 -0.00603 -0.00572 2.55261 R4 2.87551 -0.00049 0.00000 -0.00298 -0.00322 2.87230 R5 2.82783 0.00027 0.00000 0.00939 0.00980 2.83763 R6 2.62320 0.00076 0.00000 0.04395 0.04387 2.66707 R7 2.86516 -0.00044 0.00000 -0.01968 -0.01894 2.84622 R8 2.57035 0.00041 0.00000 -0.01193 -0.01156 2.55879 R9 2.02907 -0.00006 0.00000 -0.00046 -0.00046 2.02862 R10 2.04231 0.00035 0.00000 -0.00385 -0.00308 2.03923 R11 2.91294 -0.00027 0.00000 -0.00005 -0.00113 2.91181 R12 2.90057 -0.00122 0.00000 0.00307 0.00287 2.90344 R13 4.01655 0.00055 0.00000 -0.00616 -0.00575 4.01080 R14 2.64104 0.00049 0.00000 0.01907 0.01883 2.65988 R15 2.05952 -0.00632 0.00000 -0.02508 -0.02322 2.03630 R16 2.83666 0.00052 0.00000 0.00200 0.00246 2.83912 R17 5.09817 0.00048 0.00000 -0.16378 -0.16324 4.93493 R18 3.27242 0.00745 0.00000 -0.10376 -0.10366 3.16875 R19 2.02447 -0.00008 0.00000 -0.00078 -0.00078 2.02369 R20 3.89521 0.00103 0.00000 -0.01305 -0.01478 3.88043 R21 4.89517 0.00024 0.00000 -0.09017 -0.09118 4.80399 R22 2.04022 0.00031 0.00000 -0.00011 -0.00011 2.04012 R23 2.06210 -0.00026 0.00000 -0.00039 -0.00039 2.06171 R24 2.93576 0.00078 0.00000 0.00495 0.00445 2.94021 R25 2.04089 -0.00003 0.00000 0.00047 0.00047 2.04136 R26 2.04823 -0.00004 0.00000 -0.00121 -0.00121 2.04702 R27 2.08991 0.00226 0.00000 0.00314 0.00435 2.09426 R28 2.82053 -0.00051 0.00000 0.00236 0.00258 2.82310 R29 2.01889 -0.00060 0.00000 -0.04553 -0.04609 1.97280 A1 2.19549 0.00010 0.00000 -0.00069 -0.00050 2.19499 A2 2.24067 -0.00021 0.00000 -0.00138 -0.00120 2.23947 A3 1.84658 0.00012 0.00000 0.00203 0.00166 1.84824 A4 2.05156 0.00026 0.00000 0.00387 0.00398 2.05554 A5 2.43246 -0.00056 0.00000 0.00470 0.00485 2.43730 A6 1.79564 0.00031 0.00000 -0.00848 -0.00874 1.78690 A7 1.94288 -0.00026 0.00000 0.00372 0.00386 1.94674 A8 2.09942 0.00050 0.00000 -0.00881 -0.00883 2.09058 A9 2.08233 -0.00030 0.00000 0.00342 0.00301 2.08534 A10 2.09144 -0.00021 0.00000 0.01109 0.01068 2.10212 A11 1.93930 0.00018 0.00000 0.01658 0.01725 1.95655 A12 1.88899 0.00025 0.00000 0.01288 0.01248 1.90148 A13 1.75515 0.00016 0.00000 0.03874 0.03839 1.79354 A14 1.33320 -0.00036 0.00000 0.05831 0.05873 1.39193 A15 1.93110 0.00002 0.00000 -0.00396 -0.00536 1.92574 A16 1.92382 -0.00036 0.00000 -0.02878 -0.02899 1.89483 A17 2.01809 -0.00021 0.00000 -0.02899 -0.02897 1.98913 A18 2.45934 0.00024 0.00000 0.00960 0.00613 2.46547 A19 2.12060 -0.00113 0.00000 -0.04536 -0.05126 2.06934 A20 2.12053 -0.00098 0.00000 -0.02240 -0.02497 2.09556 A21 1.66133 -0.00018 0.00000 0.02595 0.02596 1.68729 A22 1.77763 0.00159 0.00000 0.02877 0.02886 1.80649 A23 2.03473 0.00199 0.00000 0.05094 0.04979 2.08452 A24 1.79865 0.00196 0.00000 0.06305 0.06234 1.86099 A25 1.35884 -0.00074 0.00000 0.04524 0.04597 1.40481 A26 1.45092 0.00067 0.00000 0.05847 0.05871 1.50963 A27 2.06862 0.00004 0.00000 -0.00292 -0.00341 2.06521 A28 2.11288 0.00019 0.00000 0.01202 0.01197 2.12485 A29 2.09527 -0.00021 0.00000 -0.00571 -0.00567 2.08960 A30 1.89956 -0.00032 0.00000 0.00560 0.00534 1.90491 A31 1.84925 -0.00019 0.00000 -0.01558 -0.01557 1.83369 A32 1.97820 0.00089 0.00000 0.00307 0.00348 1.98168 A33 1.87706 0.00022 0.00000 0.00365 0.00373 1.88079 A34 1.92833 -0.00004 0.00000 -0.00300 -0.00296 1.92536 A35 1.92724 -0.00059 0.00000 0.00598 0.00568 1.93292 A36 1.97729 -0.00043 0.00000 -0.00973 -0.01110 1.96618 A37 1.91294 0.00026 0.00000 -0.01433 -0.01380 1.89914 A38 1.87745 -0.00005 0.00000 0.01723 0.01751 1.89496 A39 1.90144 0.00041 0.00000 0.00781 0.00789 1.90933 A40 1.90756 -0.00012 0.00000 -0.00648 -0.00583 1.90173 A41 1.88501 -0.00006 0.00000 0.00624 0.00608 1.89109 A42 2.08700 -0.00069 0.00000 0.01987 0.01977 2.10677 A43 1.81866 0.00015 0.00000 -0.02873 -0.02824 1.79042 A44 1.73678 0.00070 0.00000 0.00372 0.00378 1.74056 A45 1.85089 -0.00001 0.00000 -0.00764 -0.00780 1.84309 A46 2.02250 -0.00013 0.00000 0.00239 0.00156 2.02406 A47 3.55544 0.00085 0.00000 -0.02501 -0.02446 3.53098 A48 2.00212 0.00034 0.00000 0.00153 0.00233 2.00444 A49 0.76705 -0.00053 0.00000 0.00462 0.00449 0.77153 A50 0.96505 -0.00056 0.00000 0.02089 0.02107 0.98613 A51 2.70029 0.00037 0.00000 -0.00491 -0.00431 2.69599 A52 1.91320 -0.00058 0.00000 -0.01257 -0.01253 1.90067 A53 2.35661 -0.00566 0.00000 -0.02324 -0.02144 2.33516 A54 1.59718 0.00034 0.00000 0.03192 0.03073 1.62791 A55 0.34697 0.00606 0.00000 0.01660 0.01573 0.36270 A56 4.26981 -0.00625 0.00000 -0.03581 -0.03397 4.23584 A57 2.61830 0.00117 0.00000 0.04580 0.04689 2.66519 A58 2.58326 -0.00910 0.00000 -0.02842 -0.02710 2.55616 A59 3.14028 -0.01119 0.00000 -0.03454 -0.03366 3.10662 D1 -2.86152 0.00014 0.00000 0.01092 0.01117 -2.85035 D2 0.31017 -0.00010 0.00000 0.01202 0.01226 0.32243 D3 0.43846 -0.00015 0.00000 -0.03824 -0.03807 0.40039 D4 -1.62334 0.00016 0.00000 -0.01772 -0.01729 -1.64063 D5 2.65773 -0.00018 0.00000 -0.01926 -0.01962 2.63811 D6 -2.73428 0.00010 0.00000 -0.03936 -0.03917 -2.77345 D7 1.48711 0.00042 0.00000 -0.01884 -0.01839 1.46871 D8 -0.51501 0.00008 0.00000 -0.02038 -0.02072 -0.53573 D9 3.11656 -0.00017 0.00000 -0.00086 -0.00111 3.11546 D10 0.04780 -0.00024 0.00000 -0.00208 -0.00216 0.04564 D11 0.30696 0.00001 0.00000 -0.07573 -0.07518 0.23178 D12 2.83943 0.00042 0.00000 -0.00799 -0.00780 2.83163 D13 0.22113 -0.00075 0.00000 -0.05378 -0.05469 0.16644 D14 -2.93387 0.00018 0.00000 -0.07442 -0.07410 -3.00797 D15 -0.40140 0.00058 0.00000 -0.00667 -0.00671 -0.40811 D16 -3.01970 -0.00059 0.00000 -0.05247 -0.05360 -3.07330 D17 2.93859 0.00031 0.00000 0.03535 0.03513 2.97371 D18 0.81496 0.00000 0.00000 0.02143 0.02226 0.83722 D19 -1.30815 0.00005 0.00000 0.02944 0.02990 -1.27825 D20 -1.62073 -0.00017 0.00000 -0.00189 -0.00112 -1.62185 D21 -0.35476 0.00024 0.00000 0.07922 0.07854 -0.27622 D22 -2.47839 -0.00006 0.00000 0.06530 0.06568 -2.41271 D23 1.68169 -0.00002 0.00000 0.07331 0.07332 1.75501 D24 1.36911 -0.00024 0.00000 0.04198 0.04229 1.41140 D25 -0.15037 0.00016 0.00000 0.01212 0.01213 -0.13825 D26 2.86984 0.00029 0.00000 0.04367 0.04311 2.91295 D27 -3.13942 0.00024 0.00000 -0.03130 -0.03103 3.11274 D28 -0.11920 0.00036 0.00000 0.00024 -0.00004 -0.11925 D29 -0.86778 0.00071 0.00000 0.01262 0.01237 -0.85542 D30 -2.99542 0.00029 0.00000 0.01970 0.01958 -2.97584 D31 1.24245 0.00026 0.00000 0.01029 0.01006 1.25251 D32 -2.99645 0.00031 0.00000 -0.01379 -0.01392 -3.01037 D33 1.15910 -0.00011 0.00000 -0.00671 -0.00671 1.15239 D34 -0.88621 -0.00015 0.00000 -0.01612 -0.01623 -0.90244 D35 1.08425 0.00096 0.00000 0.05303 0.05162 1.13588 D36 -1.04339 0.00055 0.00000 0.06011 0.05884 -0.98455 D37 -3.08870 0.00051 0.00000 0.05070 0.04931 -3.03938 D38 0.71547 0.00051 0.00000 0.12648 0.12756 0.84302 D39 -1.41217 0.00010 0.00000 0.13355 0.13477 -1.27740 D40 2.82570 0.00006 0.00000 0.12415 0.12525 2.95095 D41 -2.68579 0.00052 0.00000 -0.04764 -0.04804 -2.73383 D42 -0.64062 0.00027 0.00000 -0.07889 -0.07910 -0.71972 D43 1.51852 0.00023 0.00000 -0.07252 -0.07270 1.44582 D44 -0.63789 0.00066 0.00000 -0.02049 -0.02102 -0.65890 D45 1.40729 0.00041 0.00000 -0.05174 -0.05208 1.35521 D46 -2.71676 0.00037 0.00000 -0.04537 -0.04568 -2.76244 D47 1.56829 0.00020 0.00000 -0.07444 -0.07340 1.49490 D48 -2.66972 -0.00004 0.00000 -0.10568 -0.10446 -2.77417 D49 -0.51058 -0.00008 0.00000 -0.09932 -0.09806 -0.60864 D50 2.49240 0.00023 0.00000 -0.06411 -0.06275 2.42964 D51 0.70755 0.00026 0.00000 -0.15512 -0.15540 0.55215 D52 2.79527 0.00097 0.00000 0.08164 0.07657 2.87183 D53 -0.22621 0.00082 0.00000 0.04915 0.04496 -0.18125 D54 -0.48050 0.00001 0.00000 -0.06799 -0.06697 -0.54747 D55 2.78121 -0.00014 0.00000 -0.10047 -0.09858 2.68263 D56 0.89699 -0.00094 0.00000 0.00144 0.00154 0.89853 D57 -2.12449 -0.00109 0.00000 -0.03104 -0.03006 -2.15455 D58 1.07556 0.00159 0.00000 0.01462 0.01420 1.08976 D59 -1.94591 0.00144 0.00000 -0.01786 -0.01740 -1.96332 D60 2.50699 0.00065 0.00000 0.09611 0.09597 2.60296 D61 -1.76218 0.00066 0.00000 0.09503 0.09482 -1.66736 D62 0.35389 0.00033 0.00000 0.09371 0.09338 0.44727 D63 -0.76249 -0.00048 0.00000 -0.05327 -0.05627 -0.81876 D64 1.25153 -0.00047 0.00000 -0.05435 -0.05742 1.19411 D65 -2.91559 -0.00081 0.00000 -0.05567 -0.05885 -2.97444 D66 0.95959 0.00110 0.00000 0.03201 0.03337 0.99296 D67 2.97360 0.00110 0.00000 0.03092 0.03223 3.00583 D68 -1.19352 0.00077 0.00000 0.02960 0.03079 -1.16273 D69 0.76661 -0.00164 0.00000 0.02684 0.02846 0.79507 D70 2.78062 -0.00163 0.00000 0.02576 0.02732 2.80794 D71 -1.38650 -0.00196 0.00000 0.02444 0.02588 -1.36062 D72 1.98578 0.00114 0.00000 0.03265 0.03139 2.01717 D73 -0.58642 0.00090 0.00000 -0.02610 -0.02750 -0.61391 D74 2.16492 0.00074 0.00000 -0.01764 -0.01453 2.15039 D75 -0.17897 0.00187 0.00000 0.05512 0.05804 -0.12093 D76 -2.75117 0.00164 0.00000 -0.00363 -0.00085 -2.75202 D77 0.00017 0.00147 0.00000 0.00483 0.01212 0.01229 D78 -2.18317 0.00019 0.00000 0.00355 0.00216 -2.18101 D79 1.52782 -0.00004 0.00000 -0.05520 -0.05672 1.47110 D80 -2.00403 -0.00021 0.00000 -0.04674 -0.04376 -2.04778 D81 -1.00324 0.00023 0.00000 -0.02446 -0.02162 -1.02486 D82 1.10557 -0.00068 0.00000 -0.03771 -0.03428 1.07128 D83 0.34687 -0.00077 0.00000 -0.07176 -0.07187 0.27500 D84 2.48092 -0.00043 0.00000 -0.09106 -0.09130 2.38963 D85 -1.74627 -0.00034 0.00000 -0.08275 -0.08277 -1.82904 D86 -1.79035 -0.00096 0.00000 -0.07901 -0.07912 -1.86947 D87 0.34370 -0.00063 0.00000 -0.09831 -0.09855 0.24516 D88 2.39969 -0.00054 0.00000 -0.09000 -0.09002 2.30967 D89 2.41848 -0.00084 0.00000 -0.08542 -0.08546 2.33302 D90 -1.73065 -0.00050 0.00000 -0.10472 -0.10489 -1.83554 D91 0.32534 -0.00041 0.00000 -0.09641 -0.09637 0.22898 D92 2.21754 -0.00074 0.00000 0.00331 0.00377 2.22131 D93 1.72841 -0.00112 0.00000 0.00111 0.00205 1.73046 D94 0.57144 -0.00055 0.00000 0.01425 0.01459 0.58603 D95 -2.81711 -0.00020 0.00000 0.03590 0.03707 -2.78004 D96 2.83353 -0.00097 0.00000 0.04387 0.04388 2.87741 D97 -0.55502 -0.00063 0.00000 0.06551 0.06636 -0.48866 D98 -2.68212 -0.00028 0.00000 0.04203 0.04203 -2.64009 D99 -2.90869 0.00188 0.00000 0.05039 0.04746 -2.86123 D100 2.55682 -0.00123 0.00000 0.03050 0.03093 2.58775 D101 2.29750 -0.00144 0.00000 0.03042 0.03134 2.32884 D102 -0.93930 0.00153 0.00000 0.06434 0.06440 -0.87490 D103 -1.39038 0.00488 0.00000 0.06867 0.06768 -1.32270 D104 -1.04461 0.00110 0.00000 0.05890 0.05905 -0.98556 D105 -1.49570 0.00446 0.00000 0.06323 0.06234 -1.43336 D106 3.03371 0.00094 0.00000 0.03147 0.02849 3.06220 D107 2.96597 -0.00001 0.00000 -0.08301 -0.08141 2.88456 Item Value Threshold Converged? Maximum Force 0.011187 0.000450 NO RMS Force 0.001676 0.000300 NO Maximum Displacement 0.219919 0.001800 NO RMS Displacement 0.036622 0.001200 NO Predicted change in Energy=-3.169251D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.391229 1.256383 -0.783165 2 8 0 0.686028 5.596505 -0.093891 3 6 0 0.835711 4.459803 -0.439436 4 6 0 0.391054 2.152386 -0.656158 5 8 0 -0.149216 3.552934 -0.618661 6 6 0 4.453118 3.711646 -1.301191 7 6 0 3.480707 4.263810 -0.292213 8 6 0 4.261989 1.600066 -0.239076 9 6 0 4.747823 2.390059 -1.297877 10 1 0 4.828265 4.350628 -2.077955 11 1 0 5.264066 1.925854 -2.113238 12 1 0 4.269440 0.528292 -0.350387 13 1 0 3.461610 5.342751 -0.294970 14 6 0 4.084567 2.199235 1.127202 15 1 0 3.263551 1.706584 1.625931 16 1 0 4.999445 1.950290 1.666949 17 6 0 3.858494 3.738472 1.106197 18 1 0 3.070511 3.994829 1.799219 19 1 0 4.768041 4.232202 1.426129 20 6 0 2.127898 3.749281 -0.807770 21 1 0 2.163654 3.868682 -1.908976 22 6 0 1.767773 2.352636 -0.418542 23 1 0 2.596568 1.718309 -0.394492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.524626 0.000000 3 C 3.447525 1.197455 0.000000 4 C 1.196211 3.502158 2.359843 0.000000 5 O 2.315120 2.269184 1.350782 1.501610 0.000000 6 C 5.455673 4.381921 3.793151 4.398605 4.655374 7 C 4.927225 3.102521 2.656331 3.759857 3.713254 8 C 4.697508 5.364709 4.467395 3.932322 4.839061 9 C 5.287722 5.313103 4.508368 4.410184 5.078839 10 H 6.204349 4.758871 4.317077 5.151952 5.247968 11 H 5.848046 6.205632 5.369622 5.091232 5.846774 12 H 4.737008 6.212360 5.220651 4.215810 5.361432 13 H 5.637474 2.794402 2.774134 4.442657 4.043054 14 C 4.956937 4.958083 4.256712 4.101781 4.775506 15 H 4.400437 4.973218 4.211932 3.695661 4.482654 16 H 5.961874 5.916165 5.298226 5.164779 5.856722 17 C 5.271679 3.867433 3.470810 4.200560 4.367070 18 H 5.113847 3.440202 3.197203 4.074673 4.050685 19 H 6.352523 4.564495 4.358366 5.274426 5.368611 20 C 3.544171 2.449664 1.519954 2.364252 2.293374 21 H 3.823478 2.909173 2.066979 2.767189 2.667203 22 C 2.448675 3.434859 2.304198 1.411353 2.270597 23 H 3.048175 4.333697 3.258592 2.263003 3.309899 6 7 8 9 10 6 C 0.000000 7 C 1.506156 0.000000 8 C 2.371369 2.776465 0.000000 9 C 1.354051 2.475457 1.407545 0.000000 10 H 1.073497 2.238823 3.356745 2.111592 0.000000 11 H 2.122760 3.458691 2.150065 1.070890 2.463878 12 H 3.327388 3.818321 1.077564 2.143073 4.231669 13 H 2.157793 1.079114 3.827718 3.373212 2.455828 14 C 2.884495 2.577180 1.502397 2.521375 3.931235 15 H 3.742110 3.204035 2.118129 3.349456 4.812283 16 H 3.494382 3.390761 2.073507 3.007807 4.451430 17 C 2.479882 1.540861 2.558387 2.896324 3.384378 18 H 3.406513 2.148185 3.362908 3.870486 4.271858 19 H 2.794356 2.147306 3.155493 3.288481 3.506602 20 C 2.377294 1.536435 3.081701 2.991938 3.044170 21 H 2.373965 2.122423 3.512577 3.039358 2.713113 22 C 3.136408 2.569570 2.611452 3.107302 4.014004 23 H 2.870936 2.696616 1.676831 2.428014 3.839743 11 12 13 14 15 11 H 0.000000 12 H 2.459696 0.000000 13 H 4.269676 4.882077 0.000000 14 C 3.459249 2.238190 3.506044 0.000000 15 H 4.246354 2.511178 4.117135 1.079584 0.000000 16 H 3.789516 2.573835 4.209852 1.091010 1.753398 17 C 3.952970 3.549051 2.166679 1.555892 2.180057 18 H 4.939601 4.251483 2.521008 2.168888 2.302902 19 H 4.253516 4.138062 2.429457 2.165513 2.946550 20 C 3.855474 3.894890 2.140304 3.158372 3.374199 21 H 3.664541 4.245202 2.542162 3.961735 4.287191 22 C 3.908734 3.096968 3.438771 2.789336 2.614308 23 H 3.180049 2.053433 3.727571 2.181968 2.127701 16 17 18 19 20 16 H 0.000000 17 C 2.194039 0.000000 18 H 2.813969 1.080239 0.000000 19 H 2.306223 1.083237 1.754181 0.000000 20 C 4.195996 2.580377 2.783020 3.491972 0.000000 21 H 4.950675 3.461316 3.819556 4.247105 1.108237 22 C 3.867152 2.935384 3.051620 3.992140 1.493923 23 H 3.174457 2.815240 3.196800 3.788088 2.124923 21 22 23 21 H 0.000000 22 C 2.162524 0.000000 23 H 2.665555 1.043959 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.522702 2.212174 0.018274 2 8 0 -1.894368 -2.262270 -0.220048 3 6 0 -1.646850 -1.122094 0.049458 4 6 0 -1.840571 1.229767 0.040517 5 8 0 -2.532935 -0.102587 0.057798 6 6 0 1.938888 -0.692828 1.209720 7 6 0 1.005441 -1.224585 0.154061 8 6 0 2.090020 1.324858 -0.027006 9 6 0 2.382977 0.584049 1.133409 10 1 0 2.165485 -1.297158 2.067528 11 1 0 2.872734 1.060489 1.957999 12 1 0 2.210734 2.395275 0.000909 13 1 0 0.861978 -2.290768 0.238676 14 6 0 1.970105 0.629735 -1.353513 15 1 0 1.260259 1.161535 -1.968988 16 1 0 2.952966 0.730464 -1.816266 17 6 0 1.567210 -0.868475 -1.235851 18 1 0 0.821454 -1.099134 -1.982551 19 1 0 2.439172 -1.483210 -1.423423 20 6 0 -0.320417 -0.524436 0.489504 21 1 0 -0.399250 -0.549158 1.594658 22 6 0 -0.480200 0.862857 -0.041243 23 1 0 0.414881 1.400049 -0.031062 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2913757 0.6932106 0.5507026 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 798.5565334629 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 4.17D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\final project\Dielsalder_react_prod_ENDO_Qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999846 0.016701 -0.002308 -0.004873 Ang= 2.01 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.511157924 A.U. after 16 cycles NFock= 16 Conv=0.67D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.002563169 -0.003457265 -0.000143884 2 8 -0.000377104 0.000202484 -0.000388433 3 6 0.005025178 0.002974424 0.003643148 4 6 0.018187673 0.007171436 0.007092893 5 8 -0.000995646 -0.004911869 -0.000644000 6 6 0.002348674 0.000380798 -0.000523805 7 6 -0.007015666 0.002592201 0.005267628 8 6 0.015899041 0.006304662 -0.001714916 9 6 -0.000419774 0.002223967 0.000037826 10 1 -0.000865500 -0.000832579 -0.000946066 11 1 -0.000710985 0.000025979 -0.000709403 12 1 -0.000012024 0.001276438 0.003389859 13 1 0.002939313 0.002070513 -0.000363401 14 6 -0.004441901 -0.003082894 -0.000493564 15 1 0.000044346 -0.000589073 0.000567076 16 1 0.000033278 0.000391542 -0.000511689 17 6 0.000523764 -0.001156609 -0.000149280 18 1 0.000260167 -0.001123042 -0.000053921 19 1 -0.000719686 0.001266614 0.000190560 20 6 0.000335484 -0.003963527 -0.006764630 21 1 0.001055205 -0.001165471 0.000374404 22 6 -0.024959945 0.029655418 -0.008008176 23 1 -0.003570723 -0.036254147 0.000851775 ------------------------------------------------------------------- Cartesian Forces: Max 0.036254147 RMS 0.007554968 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015866320 RMS 0.002338908 Search for a saddle point. Step number 61 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 60 61 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.16636 -0.00073 0.00144 0.00412 0.01073 Eigenvalues --- 0.01384 0.01444 0.01819 0.01971 0.02324 Eigenvalues --- 0.02450 0.02685 0.02957 0.03293 0.03408 Eigenvalues --- 0.03707 0.03815 0.03983 0.04138 0.04273 Eigenvalues --- 0.04475 0.05017 0.05887 0.06223 0.06720 Eigenvalues --- 0.07745 0.07987 0.08108 0.08936 0.11107 Eigenvalues --- 0.12085 0.12366 0.12558 0.13232 0.13838 Eigenvalues --- 0.15650 0.15706 0.16933 0.17819 0.20000 Eigenvalues --- 0.21984 0.22457 0.23665 0.24298 0.24810 Eigenvalues --- 0.25147 0.27323 0.27869 0.28172 0.29460 Eigenvalues --- 0.29654 0.30031 0.30693 0.30866 0.32061 Eigenvalues --- 0.33678 0.34633 0.35595 0.35649 0.44133 Eigenvalues --- 0.55764 0.85537 0.869121000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: A59 A58 A56 D78 D11 1 0.33208 0.30851 0.22833 0.22475 -0.19915 A53 A55 D72 D14 D63 1 0.19496 -0.18970 0.18804 -0.16197 0.14909 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00178 -0.00966 -0.00998 -0.16636 2 R2 -0.00168 0.00610 -0.00045 -0.00073 3 R3 0.00027 -0.01419 -0.00035 0.00144 4 R4 0.01411 0.00584 0.00011 0.00412 5 R5 0.02190 0.03179 0.00063 0.01073 6 R6 -0.00047 0.00647 0.00035 0.01384 7 R7 0.00370 0.00036 -0.00106 0.01444 8 R8 -0.00750 0.01542 0.00140 0.01819 9 R9 -0.00167 0.00094 0.00023 0.01971 10 R10 -0.03008 -0.00404 -0.00012 0.02324 11 R11 0.01213 0.00623 0.00185 0.02450 12 R12 -0.12912 0.05427 -0.00059 0.02685 13 R13 -0.18498 0.03001 0.00139 0.02957 14 R14 -0.02118 -0.03661 -0.00007 0.03293 15 R15 -0.00272 0.07937 0.00068 0.03408 16 R16 -0.03513 -0.02200 -0.00217 0.03707 17 R17 -0.12579 0.12167 0.00199 0.03815 18 R18 -0.15014 -0.03131 -0.00057 0.03983 19 R19 -0.00190 -0.00045 0.00129 0.04138 20 R20 -0.17785 0.03305 0.00046 0.04273 21 R21 -0.04923 -0.01544 -0.00028 0.04475 22 R22 -0.00337 -0.00484 -0.00238 0.05017 23 R23 -0.00240 0.00534 0.00004 0.05887 24 R24 -0.01815 -0.00771 -0.00162 0.06223 25 R25 -0.00331 0.00042 -0.00117 0.06720 26 R26 -0.00307 -0.00083 -0.00028 0.07745 27 R27 0.04521 -0.02773 -0.00029 0.07987 28 R28 -0.00751 0.00516 0.00008 0.08108 29 R29 0.01549 -0.06818 0.00090 0.08936 30 A1 0.00411 0.00756 0.00126 0.11107 31 A2 -0.01087 -0.02551 0.00159 0.12085 32 A3 0.00793 0.01791 0.00019 0.12366 33 A4 0.00394 -0.00384 -0.00065 0.12558 34 A5 0.00252 0.02510 -0.00045 0.13232 35 A6 -0.00316 -0.01856 0.00048 0.13838 36 A7 -0.00589 0.00374 -0.00674 0.15650 37 A8 -0.00303 0.00335 0.00804 0.15706 38 A9 0.00488 -0.00327 -0.00245 0.16933 39 A10 -0.00254 -0.00303 0.00653 0.17819 40 A11 -0.02195 -0.02949 0.01492 0.20000 41 A12 -0.00416 0.00369 -0.00382 0.21984 42 A13 0.13520 0.00437 -0.00890 0.22457 43 A14 0.07929 0.03169 0.00880 0.23665 44 A15 0.01270 0.01495 0.00620 0.24298 45 A16 0.05992 0.01187 0.00147 0.24810 46 A17 -0.17798 -0.00778 0.00034 0.25147 47 A18 -0.13642 -0.00251 -0.00370 0.27323 48 A19 0.03524 0.09446 0.01176 0.27869 49 A20 0.05175 0.03470 0.00188 0.28172 50 A21 0.12380 -0.01481 0.00004 0.29460 51 A22 0.13841 -0.08572 0.00109 0.29654 52 A23 -0.07990 -0.09434 -0.00048 0.30031 53 A24 -0.02458 -0.11025 0.00022 0.30693 54 A25 -0.13069 -0.00944 -0.00251 0.30866 55 A26 -0.14700 -0.06353 0.00861 0.32061 56 A27 -0.01654 -0.00403 -0.00922 0.33678 57 A28 0.00577 -0.00742 0.00027 0.34633 58 A29 0.00939 0.00904 -0.00046 0.35595 59 A30 0.02695 0.01440 -0.00052 0.35649 60 A31 -0.01018 -0.00792 0.00347 0.44133 61 A32 -0.02903 -0.01129 -0.00086 0.55764 62 A33 -0.00493 -0.00568 -0.00084 0.85537 63 A34 -0.00386 0.00255 0.00095 0.86912 64 A35 0.02209 0.00779 0.000001000.00000 65 A36 0.00812 0.01837 0.000001000.00000 66 A37 -0.01877 -0.02007 0.000001000.00000 67 A38 0.01502 0.00996 0.000001000.00000 68 A39 -0.00320 -0.01705 0.000001000.00000 69 A40 -0.00252 0.00668 0.000001000.00000 70 A41 0.00131 0.00183 0.000001000.00000 71 A42 0.08446 -0.00831 0.000001000.00000 72 A43 -0.01930 -0.00642 0.000001000.00000 73 A44 -0.00349 -0.01115 0.000001000.00000 74 A45 -0.07244 0.00204 0.000001000.00000 75 A46 0.05998 -0.02573 0.000001000.00000 76 A47 -0.02279 -0.01758 0.000001000.00000 77 A48 -0.07412 0.05734 0.000001000.00000 78 A49 0.02128 0.01035 0.000001000.00000 79 A50 -0.00081 0.03437 0.000001000.00000 80 A51 -0.03942 0.01259 0.000001000.00000 81 A52 0.01544 0.03337 0.000001000.00000 82 A53 -0.01969 0.19496 0.000001000.00000 83 A54 -0.02514 0.00000 0.000001000.00000 84 A55 -0.01334 -0.18970 0.000001000.00000 85 A56 -0.00424 0.22833 0.000001000.00000 86 A57 -0.10446 0.06976 0.000001000.00000 87 A58 0.00879 0.30851 0.000001000.00000 88 A59 0.03733 0.33208 0.000001000.00000 89 D1 0.03609 0.00915 0.000001000.00000 90 D2 -0.00124 0.01108 0.000001000.00000 91 D3 -0.16393 0.07354 0.000001000.00000 92 D4 -0.10225 0.08050 0.000001000.00000 93 D5 -0.02813 0.02317 0.000001000.00000 94 D6 -0.12495 0.07237 0.000001000.00000 95 D7 -0.06327 0.07934 0.000001000.00000 96 D8 0.01085 0.02200 0.000001000.00000 97 D9 0.02379 -0.00721 0.000001000.00000 98 D10 -0.01064 -0.03663 0.000001000.00000 99 D11 0.17816 -0.19915 0.000001000.00000 100 D12 -0.03304 0.00745 0.000001000.00000 101 D13 0.07142 -0.06231 0.000001000.00000 102 D14 0.22523 -0.16197 0.000001000.00000 103 D15 0.01403 0.04464 0.000001000.00000 104 D16 0.11849 -0.02513 0.000001000.00000 105 D17 -0.01964 -0.02802 0.000001000.00000 106 D18 -0.01825 -0.02995 0.000001000.00000 107 D19 0.11703 -0.02504 0.000001000.00000 108 D20 0.10221 -0.03798 0.000001000.00000 109 D21 -0.02704 -0.05919 0.000001000.00000 110 D22 -0.02565 -0.06112 0.000001000.00000 111 D23 0.10963 -0.05621 0.000001000.00000 112 D24 0.09481 -0.06915 0.000001000.00000 113 D25 0.00783 -0.01819 0.000001000.00000 114 D26 -0.00928 -0.04864 0.000001000.00000 115 D27 0.01484 0.01330 0.000001000.00000 116 D28 -0.00227 -0.01716 0.000001000.00000 117 D29 -0.02160 0.03990 0.000001000.00000 118 D30 -0.00976 0.06347 0.000001000.00000 119 D31 -0.00927 0.06689 0.000001000.00000 120 D32 0.00034 0.06454 0.000001000.00000 121 D33 0.01218 0.08811 0.000001000.00000 122 D34 0.01267 0.09154 0.000001000.00000 123 D35 0.04056 0.04320 0.000001000.00000 124 D36 0.05239 0.06676 0.000001000.00000 125 D37 0.05288 0.07019 0.000001000.00000 126 D38 0.03686 0.09656 0.000001000.00000 127 D39 0.04870 0.12012 0.000001000.00000 128 D40 0.04919 0.12355 0.000001000.00000 129 D41 0.06071 -0.04370 0.000001000.00000 130 D42 0.02821 -0.05538 0.000001000.00000 131 D43 -0.07005 0.00554 0.000001000.00000 132 D44 0.13095 -0.06996 0.000001000.00000 133 D45 0.09845 -0.08164 0.000001000.00000 134 D46 0.00019 -0.02072 0.000001000.00000 135 D47 0.06881 -0.04703 0.000001000.00000 136 D48 0.03631 -0.05871 0.000001000.00000 137 D49 -0.06195 0.00221 0.000001000.00000 138 D50 0.06656 -0.04872 0.000001000.00000 139 D51 0.00211 -0.09377 0.000001000.00000 140 D52 -0.01148 -0.09309 0.000001000.00000 141 D53 0.00543 -0.06241 0.000001000.00000 142 D54 0.00416 0.03188 0.000001000.00000 143 D55 0.02107 0.06257 0.000001000.00000 144 D56 -0.07420 0.01412 0.000001000.00000 145 D57 -0.05729 0.04480 0.000001000.00000 146 D58 -0.07362 -0.08505 0.000001000.00000 147 D59 -0.05670 -0.05437 0.000001000.00000 148 D60 -0.04020 -0.00714 0.000001000.00000 149 D61 -0.03865 -0.01109 0.000001000.00000 150 D62 -0.03500 -0.01333 0.000001000.00000 151 D63 -0.00593 0.14909 0.000001000.00000 152 D64 -0.00438 0.14513 0.000001000.00000 153 D65 -0.00073 0.14290 0.000001000.00000 154 D66 -0.10201 0.02054 0.000001000.00000 155 D67 -0.10047 0.01659 0.000001000.00000 156 D68 -0.09682 0.01435 0.000001000.00000 157 D69 -0.11909 0.12635 0.000001000.00000 158 D70 -0.11754 0.12240 0.000001000.00000 159 D71 -0.11389 0.12017 0.000001000.00000 160 D72 -0.14905 0.18804 0.000001000.00000 161 D73 0.04372 -0.01062 0.000001000.00000 162 D74 0.07682 -0.05030 0.000001000.00000 163 D75 -0.23259 0.12730 0.000001000.00000 164 D76 -0.03982 -0.07136 0.000001000.00000 165 D77 -0.00672 -0.11104 0.000001000.00000 166 D78 -0.11737 0.22475 0.000001000.00000 167 D79 0.07541 0.02609 0.000001000.00000 168 D80 0.10851 -0.01359 0.000001000.00000 169 D81 0.05191 -0.02316 0.000001000.00000 170 D82 0.07914 -0.00864 0.000001000.00000 171 D83 0.04859 -0.01391 0.000001000.00000 172 D84 0.02789 -0.03916 0.000001000.00000 173 D85 0.02614 -0.04292 0.000001000.00000 174 D86 0.03723 -0.02652 0.000001000.00000 175 D87 0.01653 -0.05177 0.000001000.00000 176 D88 0.01478 -0.05553 0.000001000.00000 177 D89 0.03179 -0.02604 0.000001000.00000 178 D90 0.01109 -0.05129 0.000001000.00000 179 D91 0.00934 -0.05505 0.000001000.00000 180 D92 0.05130 -0.01189 0.000001000.00000 181 D93 0.05266 0.01130 0.000001000.00000 182 D94 -0.01634 -0.04154 0.000001000.00000 183 D95 -0.11499 0.04287 0.000001000.00000 184 D96 0.12927 -0.07805 0.000001000.00000 185 D97 0.03062 0.00636 0.000001000.00000 186 D98 -0.14060 0.05183 0.000001000.00000 187 D99 -0.13342 0.02819 0.000001000.00000 188 D100 0.05132 -0.02200 0.000001000.00000 189 D101 0.04928 -0.00705 0.000001000.00000 190 D102 -0.03406 -0.05258 0.000001000.00000 191 D103 -0.05060 -0.10781 0.000001000.00000 192 D104 -0.03211 -0.03553 0.000001000.00000 193 D105 -0.04864 -0.09076 0.000001000.00000 194 D106 -0.13916 0.12872 0.000001000.00000 195 D107 -0.24187 0.03560 0.000001000.00000 RFO step: Lambda0=5.966279302D-04 Lambda=-4.91720052D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02904925 RMS(Int)= 0.04003128 Iteration 2 RMS(Cart)= 0.00189730 RMS(Int)= 0.02543283 Iteration 3 RMS(Cart)= 0.00161635 RMS(Int)= 0.01123215 Iteration 4 RMS(Cart)= 0.00106595 RMS(Int)= 0.00218700 Iteration 5 RMS(Cart)= 0.00021513 RMS(Int)= 0.00215545 Iteration 6 RMS(Cart)= 0.00000506 RMS(Int)= 0.00215543 Iteration 7 RMS(Cart)= 0.00000010 RMS(Int)= 0.00215543 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26051 0.00428 0.00000 0.01002 0.01002 2.27053 R2 2.26286 0.00013 0.00000 0.00007 0.00007 2.26294 R3 2.55261 0.00140 0.00000 0.01320 0.01411 2.56672 R4 2.87230 -0.00209 0.00000 -0.00233 -0.00310 2.86920 R5 2.83763 -0.00295 0.00000 -0.00271 -0.00206 2.83558 R6 2.66707 -0.01587 0.00000 -0.05554 -0.05618 2.61089 R7 2.84622 0.00223 0.00000 0.01855 0.01844 2.86466 R8 2.55879 -0.00001 0.00000 -0.00068 -0.00104 2.55775 R9 2.02862 -0.00011 0.00000 -0.00065 -0.00065 2.02797 R10 2.03923 0.00143 0.00000 0.00603 0.00579 2.04502 R11 2.91181 0.00019 0.00000 -0.00005 0.00025 2.91205 R12 2.90344 -0.00205 0.00000 -0.01496 -0.01122 2.89222 R13 4.01080 -0.00076 0.00000 0.00083 0.00099 4.01179 R14 2.65988 0.00109 0.00000 -0.00628 -0.00631 2.65356 R15 2.03630 0.00307 0.00000 0.03533 0.04196 2.07826 R16 2.83912 0.00023 0.00000 0.00499 0.00370 2.84282 R17 4.93493 0.00873 0.00000 0.00274 0.00348 4.93841 R18 3.16875 0.00191 0.00000 -0.04284 -0.04978 3.11897 R19 2.02369 0.00019 0.00000 0.00028 0.00028 2.02397 R20 3.88043 -0.00185 0.00000 -0.03281 -0.03304 3.84739 R21 4.80399 0.00062 0.00000 -0.03797 -0.03766 4.76633 R22 2.04012 0.00050 0.00000 0.00039 0.00039 2.04051 R23 2.06171 -0.00031 0.00000 -0.00111 -0.00111 2.06060 R24 2.94021 0.00172 0.00000 0.00247 0.00086 2.94107 R25 2.04136 -0.00049 0.00000 -0.00155 -0.00155 2.03980 R26 2.04702 0.00003 0.00000 -0.00020 -0.00020 2.04682 R27 2.09426 0.00046 0.00000 -0.02365 -0.02675 2.06752 R28 2.82310 -0.00147 0.00000 -0.00730 -0.00407 2.81903 R29 1.97280 0.01458 0.00000 0.06917 0.06846 2.04125 A1 2.19499 0.00082 0.00000 -0.00153 -0.00100 2.19400 A2 2.23947 0.00148 0.00000 0.00737 0.00793 2.24740 A3 1.84824 -0.00229 0.00000 -0.00606 -0.00722 1.84102 A4 2.05554 -0.00085 0.00000 0.00076 0.00108 2.05662 A5 2.43730 -0.00161 0.00000 -0.00043 0.00000 2.43730 A6 1.78690 0.00243 0.00000 -0.00164 -0.00265 1.78424 A7 1.94674 -0.00162 0.00000 -0.01307 -0.01219 1.93455 A8 2.09058 0.00056 0.00000 0.00334 0.00273 2.09331 A9 2.08534 0.00022 0.00000 0.00183 0.00207 2.08741 A10 2.10212 -0.00081 0.00000 -0.00469 -0.00435 2.09777 A11 1.95655 -0.00068 0.00000 -0.02329 -0.02344 1.93311 A12 1.90148 0.00012 0.00000 -0.00475 -0.00513 1.89635 A13 1.79354 -0.00036 0.00000 0.00586 0.00564 1.79918 A14 1.39193 -0.00072 0.00000 0.02836 0.02917 1.42110 A15 1.92574 0.00068 0.00000 0.01453 0.01412 1.93987 A16 1.89483 0.00040 0.00000 0.00415 0.00384 1.89867 A17 1.98913 -0.00028 0.00000 0.00161 0.00293 1.99205 A18 2.46547 -0.00039 0.00000 0.00480 0.00457 2.47004 A19 2.06934 -0.00015 0.00000 0.03973 0.03701 2.10635 A20 2.09556 0.00004 0.00000 0.00979 0.01066 2.10622 A21 1.68729 -0.00078 0.00000 0.00981 0.00983 1.69712 A22 1.80649 0.00214 0.00000 0.03727 0.03601 1.84250 A23 2.08452 0.00043 0.00000 -0.05617 -0.05423 2.03029 A24 1.86099 0.00140 0.00000 0.00740 0.00396 1.86495 A25 1.40481 -0.00177 0.00000 0.00020 0.00230 1.40711 A26 1.50963 -0.00011 0.00000 -0.01202 -0.01427 1.49536 A27 2.06521 0.00012 0.00000 -0.01252 -0.01290 2.05231 A28 2.12485 -0.00028 0.00000 0.00468 0.00479 2.12964 A29 2.08960 0.00019 0.00000 0.00832 0.00855 2.09815 A30 1.90491 -0.00017 0.00000 -0.00111 -0.00051 1.90439 A31 1.83369 -0.00037 0.00000 -0.00075 -0.00092 1.83277 A32 1.98168 0.00073 0.00000 -0.00132 -0.00200 1.97968 A33 1.88079 0.00011 0.00000 0.00090 0.00079 1.88158 A34 1.92536 0.00047 0.00000 -0.00162 -0.00215 1.92322 A35 1.93292 -0.00082 0.00000 0.00404 0.00497 1.93789 A36 1.96618 -0.00014 0.00000 -0.00549 -0.00512 1.96106 A37 1.89914 0.00059 0.00000 0.00496 0.00451 1.90365 A38 1.89496 -0.00051 0.00000 -0.00304 -0.00279 1.89216 A39 1.90933 0.00003 0.00000 0.00068 0.00047 1.90980 A40 1.90173 0.00018 0.00000 0.00318 0.00317 1.90489 A41 1.89109 -0.00014 0.00000 -0.00017 -0.00011 1.89098 A42 2.10677 -0.00219 0.00000 -0.04656 -0.04726 2.05952 A43 1.79042 0.00114 0.00000 0.02696 0.02729 1.81771 A44 1.74056 -0.00093 0.00000 -0.02317 -0.02351 1.71705 A45 1.84309 0.00046 0.00000 0.02104 0.02077 1.86386 A46 2.02406 0.00161 0.00000 0.00820 0.00755 2.03161 A47 3.53098 0.00021 0.00000 0.00379 0.00378 3.53476 A48 2.00444 -0.00013 0.00000 0.01911 0.01838 2.02282 A49 0.77153 -0.00063 0.00000 -0.01093 -0.00978 0.76175 A50 0.98613 -0.00033 0.00000 0.01351 0.01463 1.00076 A51 2.69599 -0.00067 0.00000 0.00806 0.00745 2.70344 A52 1.90067 0.00222 0.00000 0.01802 0.01778 1.91845 A53 2.33516 -0.00570 0.00000 -0.00224 0.00529 2.34045 A54 1.62791 -0.00167 0.00000 -0.00818 -0.00872 1.61919 A55 0.36270 0.00509 0.00000 0.01114 0.00318 0.36588 A56 4.23584 -0.00347 0.00000 0.01578 0.02307 4.25890 A57 2.66519 0.00092 0.00000 0.09399 0.09567 2.76086 A58 2.55616 -0.00966 0.00000 -0.02879 -0.01680 2.53937 A59 3.10662 -0.00845 0.00000 -0.01682 -0.01259 3.09402 D1 -2.85035 0.00073 0.00000 0.02582 0.02533 -2.82502 D2 0.32243 0.00055 0.00000 0.03265 0.03320 0.35563 D3 0.40039 0.00067 0.00000 0.01607 0.01456 0.41495 D4 -1.64063 0.00039 0.00000 -0.00632 -0.00615 -1.64678 D5 2.63811 0.00051 0.00000 -0.02542 -0.02453 2.61358 D6 -2.77345 0.00084 0.00000 0.00879 0.00613 -2.76732 D7 1.46871 0.00056 0.00000 -0.01360 -0.01458 1.45414 D8 -0.53573 0.00069 0.00000 -0.03270 -0.03295 -0.56868 D9 3.11546 -0.00080 0.00000 -0.02489 -0.02565 3.08980 D10 0.04564 -0.00040 0.00000 -0.01118 -0.01078 0.03485 D11 0.23178 0.00049 0.00000 -0.07933 -0.07947 0.15231 D12 2.83163 0.00009 0.00000 -0.00139 -0.00074 2.83089 D13 0.16644 -0.00083 0.00000 -0.09538 -0.09641 0.07004 D14 -3.00797 0.00009 0.00000 -0.09801 -0.09977 -3.10774 D15 -0.40811 -0.00032 0.00000 -0.02007 -0.02104 -0.42915 D16 -3.07330 -0.00124 0.00000 -0.11406 -0.11671 3.09317 D17 2.97371 -0.00018 0.00000 0.01715 0.01694 2.99066 D18 0.83722 -0.00068 0.00000 0.01753 0.01797 0.85519 D19 -1.27825 -0.00022 0.00000 0.01475 0.01398 -1.26427 D20 -1.62185 -0.00004 0.00000 0.00393 0.00405 -1.61780 D21 -0.27622 -0.00049 0.00000 0.02186 0.02155 -0.25467 D22 -2.41271 -0.00098 0.00000 0.02224 0.02257 -2.39014 D23 1.75501 -0.00052 0.00000 0.01946 0.01858 1.77359 D24 1.41140 -0.00035 0.00000 0.00864 0.00866 1.42006 D25 -0.13825 -0.00038 0.00000 -0.01376 -0.01412 -0.15236 D26 2.91295 0.00001 0.00000 -0.00718 -0.00791 2.90504 D27 3.11274 -0.00013 0.00000 -0.01893 -0.01916 3.09358 D28 -0.11925 0.00025 0.00000 -0.01236 -0.01295 -0.13220 D29 -0.85542 0.00126 0.00000 -0.00487 -0.00578 -0.86119 D30 -2.97584 0.00090 0.00000 -0.00560 -0.00614 -2.98198 D31 1.25251 0.00104 0.00000 -0.00646 -0.00696 1.24555 D32 -3.01037 0.00158 0.00000 0.01794 0.01781 -2.99256 D33 1.15239 0.00122 0.00000 0.01722 0.01745 1.16984 D34 -0.90244 0.00136 0.00000 0.01635 0.01663 -0.88581 D35 1.13588 0.00074 0.00000 0.00026 -0.00041 1.13546 D36 -0.98455 0.00038 0.00000 -0.00047 -0.00078 -0.98532 D37 -3.03938 0.00051 0.00000 -0.00133 -0.00159 -3.04098 D38 0.84302 0.00002 0.00000 0.03892 0.03918 0.88220 D39 -1.27740 -0.00034 0.00000 0.03819 0.03881 -1.23859 D40 2.95095 -0.00021 0.00000 0.03732 0.03800 2.98894 D41 -2.73383 0.00022 0.00000 -0.07049 -0.07012 -2.80395 D42 -0.71972 0.00078 0.00000 -0.04622 -0.04712 -0.76684 D43 1.44582 0.00203 0.00000 -0.00157 -0.00221 1.44361 D44 -0.65890 -0.00056 0.00000 -0.09232 -0.09239 -0.75130 D45 1.35521 0.00001 0.00000 -0.06805 -0.06939 1.28582 D46 -2.76244 0.00125 0.00000 -0.02340 -0.02447 -2.78691 D47 1.49490 0.00043 0.00000 -0.06923 -0.06893 1.42597 D48 -2.77417 0.00100 0.00000 -0.04496 -0.04593 -2.82010 D49 -0.60864 0.00224 0.00000 -0.00031 -0.00101 -0.60965 D50 2.42964 0.00059 0.00000 -0.03993 -0.04058 2.38906 D51 0.55215 0.00137 0.00000 -0.06872 -0.07027 0.48188 D52 2.87183 0.00014 0.00000 0.03622 0.03474 2.90657 D53 -0.18125 -0.00022 0.00000 0.02995 0.02882 -0.15242 D54 -0.54747 0.00152 0.00000 0.00058 0.00020 -0.54728 D55 2.68263 0.00116 0.00000 -0.00569 -0.00572 2.67692 D56 0.89853 -0.00098 0.00000 0.00684 0.00908 0.90761 D57 -2.15455 -0.00133 0.00000 0.00057 0.00316 -2.15139 D58 1.08976 0.00267 0.00000 0.01125 0.00813 1.09790 D59 -1.96332 0.00232 0.00000 0.00498 0.00222 -1.96110 D60 2.60296 -0.00008 0.00000 0.00561 0.00511 2.60807 D61 -1.66736 -0.00022 0.00000 0.00575 0.00532 -1.66204 D62 0.44727 -0.00107 0.00000 0.00948 0.00968 0.45695 D63 -0.81876 0.00122 0.00000 -0.01501 -0.01398 -0.83273 D64 1.19411 0.00108 0.00000 -0.01488 -0.01377 1.18034 D65 -2.97444 0.00023 0.00000 -0.01115 -0.00941 -2.98385 D66 0.99296 0.00185 0.00000 -0.00450 -0.00620 0.98676 D67 3.00583 0.00171 0.00000 -0.00437 -0.00599 2.99984 D68 -1.16273 0.00086 0.00000 -0.00064 -0.00163 -1.16436 D69 0.79507 -0.00250 0.00000 -0.03133 -0.02921 0.76585 D70 2.80794 -0.00264 0.00000 -0.03119 -0.02900 2.77893 D71 -1.36062 -0.00349 0.00000 -0.02746 -0.02464 -1.38526 D72 2.01717 0.00117 0.00000 0.06868 0.06698 2.08415 D73 -0.61391 0.00106 0.00000 -0.00757 -0.00963 -0.62355 D74 2.15039 0.00281 0.00000 0.09791 0.09947 2.24986 D75 -0.12093 0.00121 0.00000 0.01857 0.02048 -0.10045 D76 -2.75202 0.00110 0.00000 -0.05768 -0.05613 -2.80815 D77 0.01229 0.00285 0.00000 0.04780 0.05297 0.06526 D78 -2.18101 0.00124 0.00000 0.07739 0.07670 -2.10430 D79 1.47110 0.00114 0.00000 0.00114 0.00009 1.47119 D80 -2.04778 0.00289 0.00000 0.10662 0.10920 -1.93859 D81 -1.02486 0.00204 0.00000 0.09265 0.09530 -0.92956 D82 1.07128 0.00220 0.00000 0.10238 0.10525 1.17653 D83 0.27500 -0.00005 0.00000 0.00026 0.00086 0.27586 D84 2.38963 0.00062 0.00000 0.00339 0.00351 2.39313 D85 -1.82904 0.00057 0.00000 0.00545 0.00551 -1.82354 D86 -1.86947 -0.00071 0.00000 0.00388 0.00458 -1.86488 D87 0.24516 -0.00004 0.00000 0.00702 0.00723 0.25239 D88 2.30967 -0.00009 0.00000 0.00907 0.00923 2.31891 D89 2.33302 -0.00062 0.00000 0.00123 0.00181 2.33483 D90 -1.83554 0.00005 0.00000 0.00437 0.00446 -1.83108 D91 0.22898 0.00000 0.00000 0.00642 0.00646 0.23544 D92 2.22131 -0.00169 0.00000 -0.02911 -0.02957 2.19174 D93 1.73046 -0.00204 0.00000 -0.02142 -0.02013 1.71033 D94 0.58603 0.00091 0.00000 0.03669 0.03850 0.62454 D95 -2.78004 0.00046 0.00000 0.07022 0.07211 -2.70793 D96 2.87741 -0.00160 0.00000 -0.03656 -0.03487 2.84254 D97 -0.48866 -0.00206 0.00000 -0.00303 -0.00127 -0.48993 D98 -2.64009 0.00125 0.00000 0.06935 0.06775 -2.57234 D99 -2.86123 0.00171 0.00000 0.09114 0.08411 -2.77712 D100 2.58775 -0.00051 0.00000 -0.00988 -0.00832 2.57943 D101 2.32884 -0.00100 0.00000 -0.00235 0.00007 2.32891 D102 -0.87490 0.00115 0.00000 0.00977 0.00655 -0.86836 D103 -1.32270 0.00176 0.00000 0.02330 0.01596 -1.30674 D104 -0.98556 0.00164 0.00000 0.01990 0.01691 -0.96865 D105 -1.43336 0.00226 0.00000 0.03344 0.02633 -1.40703 D106 3.06220 -0.00066 0.00000 -0.01584 -0.01821 3.04398 D107 2.88456 0.00072 0.00000 -0.63197 -0.62867 2.25589 Item Value Threshold Converged? Maximum Force 0.015866 0.000450 NO RMS Force 0.002339 0.000300 NO Maximum Displacement 0.213339 0.001800 NO RMS Displacement 0.028236 0.001200 NO Predicted change in Energy=-2.912028D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.378125 1.251555 -0.779374 2 8 0 0.730394 5.566340 0.019003 3 6 0 0.863499 4.447488 -0.386515 4 6 0 0.406967 2.153814 -0.664518 5 8 0 -0.137326 3.549476 -0.578253 6 6 0 4.469904 3.707560 -1.308053 7 6 0 3.469449 4.264340 -0.314536 8 6 0 4.255288 1.610980 -0.248588 9 6 0 4.760608 2.385647 -1.305155 10 1 0 4.871001 4.346698 -2.071128 11 1 0 5.288329 1.918489 -2.111630 12 1 0 4.266854 0.512597 -0.302487 13 1 0 3.461121 5.346086 -0.343898 14 6 0 4.060913 2.209906 1.117643 15 1 0 3.231995 1.718229 1.604568 16 1 0 4.967945 1.958115 1.668017 17 6 0 3.832437 3.749171 1.091699 18 1 0 3.038999 4.005886 1.777040 19 1 0 4.737552 4.248100 1.415753 20 6 0 2.130164 3.746585 -0.844310 21 1 0 2.140661 3.894313 -1.928323 22 6 0 1.758741 2.353718 -0.460468 23 1 0 2.612496 1.696545 -0.382858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.525881 0.000000 3 C 3.451081 1.197494 0.000000 4 C 1.201513 3.495303 2.355132 0.000000 5 O 2.319240 2.275389 1.358249 1.500522 0.000000 6 C 5.460297 4.381789 3.795113 4.397240 4.667350 7 C 4.908847 3.051045 2.613369 3.735720 3.686380 8 C 4.677546 5.304842 4.423690 3.908611 4.812639 9 C 5.288591 5.302153 4.503615 4.406626 5.086516 10 H 6.229114 4.795915 4.348350 5.168645 5.286546 11 H 5.859045 6.214595 5.380611 5.096784 5.869335 12 H 4.727506 6.176587 5.203197 4.209915 5.356816 13 H 5.629799 2.763526 2.748988 4.429588 4.028840 14 C 4.921602 4.854381 4.182430 4.065780 4.721834 15 H 4.351314 4.855922 4.125899 3.649557 4.412538 16 H 5.921944 5.804772 5.221548 5.126552 5.800168 17 C 5.240976 3.751726 3.389300 4.166930 4.311338 18 H 5.079206 3.294748 3.099804 4.039674 3.980547 19 H 6.322026 4.443645 4.277407 5.240947 5.313057 20 C 3.538489 2.452789 1.518315 2.353434 2.291538 21 H 3.827341 2.928585 2.077094 2.762650 2.670361 22 C 2.425420 3.407100 2.278333 1.381626 2.244722 23 H 3.049435 4.321934 3.259861 2.269975 3.321604 6 7 8 9 10 6 C 0.000000 7 C 1.515912 0.000000 8 C 2.358850 2.768070 0.000000 9 C 1.353503 2.485539 1.404205 0.000000 10 H 1.073155 2.248721 3.344385 2.108227 0.000000 11 H 2.125166 3.469998 2.152362 1.071041 2.464143 12 H 3.355619 3.835567 1.099766 2.181159 4.265374 13 H 2.152209 1.082176 3.819790 3.372963 2.443330 14 C 2.879972 2.573260 1.504354 2.527926 3.923058 15 H 3.738076 3.197190 2.119626 3.353892 4.806863 16 H 3.487921 3.390381 2.074068 3.010901 4.438010 17 C 2.483325 1.540992 2.558717 2.909572 3.382178 18 H 3.413837 2.150995 3.364239 3.884462 4.275604 19 H 2.789791 2.145285 3.155473 3.297363 3.490826 20 C 2.385574 1.530495 3.071131 2.997293 3.062255 21 H 2.417640 2.122947 3.536490 3.086832 2.771245 22 C 3.146695 2.568715 2.613293 3.118609 4.031421 23 H 2.889659 2.707879 1.650489 2.437187 3.869678 11 12 13 14 15 11 H 0.000000 12 H 2.508573 0.000000 13 H 4.267550 4.900361 0.000000 14 C 3.466941 2.222620 3.511620 0.000000 15 H 4.251910 2.482205 4.124362 1.079790 0.000000 16 H 3.793408 2.542427 4.218610 1.090421 1.753594 17 C 3.966401 3.550758 2.179209 1.556345 2.179057 18 H 4.953632 4.246779 2.544151 2.169023 2.302253 19 H 4.262965 4.138585 2.435410 2.168166 2.950017 20 C 3.862906 3.913783 2.140154 3.152529 3.365303 21 H 3.720926 4.312776 2.522233 3.975236 4.290416 22 C 3.920938 3.115336 3.444699 2.794837 2.615090 23 H 3.193430 2.035950 3.747110 2.147779 2.081853 16 17 18 19 20 16 H 0.000000 17 C 2.197590 0.000000 18 H 2.815331 1.079416 0.000000 19 H 2.315330 1.083132 1.753362 0.000000 20 C 4.190873 2.577959 2.786521 3.486814 0.000000 21 H 4.967500 3.464636 3.814339 4.248747 1.094083 22 C 3.871168 2.942232 3.061889 3.997775 1.491767 23 H 3.134111 2.806394 3.190631 3.776414 2.155980 21 22 23 21 H 0.000000 22 C 2.161919 0.000000 23 H 2.727870 1.080184 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.530655 2.195940 0.006459 2 8 0 -1.830448 -2.268675 -0.239543 3 6 0 -1.610254 -1.129747 0.057693 4 6 0 -1.839697 1.214181 0.055030 5 8 0 -2.521406 -0.122495 0.066861 6 6 0 1.973487 -0.646694 1.209364 7 6 0 0.998219 -1.211133 0.195337 8 6 0 2.065015 1.328576 -0.076755 9 6 0 2.402747 0.631801 1.094669 10 1 0 2.244748 -1.232219 2.066825 11 1 0 2.914096 1.132771 1.891337 12 1 0 2.189393 2.419657 -0.136388 13 1 0 0.872466 -2.276732 0.336017 14 6 0 1.912846 0.601925 -1.385152 15 1 0 1.180654 1.114397 -1.991134 16 1 0 2.880911 0.700579 -1.877224 17 6 0 1.520359 -0.894992 -1.219612 18 1 0 0.758757 -1.148322 -1.941364 19 1 0 2.389254 -1.513112 -1.409680 20 6 0 -0.314804 -0.508917 0.549284 21 1 0 -0.402924 -0.534339 1.639516 22 6 0 -0.505304 0.861623 -0.008119 23 1 0 0.417029 1.419420 -0.078557 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2926112 0.7009575 0.5567061 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 800.3307373518 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 4.13D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\final project\Dielsalder_react_prod_ENDO_Qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999949 0.007882 -0.004702 -0.004113 Ang= 1.15 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.511910789 A.U. after 16 cycles NFock= 16 Conv=0.68D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000960283 0.001336877 -0.000573047 2 8 0.000779845 -0.001736378 0.000158269 3 6 -0.002613826 0.001648456 -0.003188339 4 6 -0.007456273 -0.003330159 0.007414344 5 8 -0.000153600 -0.000009211 -0.000486946 6 6 0.000923752 0.000529562 0.000961022 7 6 0.002230353 0.001547371 -0.001405140 8 6 0.011261175 -0.015793250 0.006504119 9 6 -0.000907082 0.004307459 -0.001025840 10 1 -0.001608059 -0.000227262 -0.001319000 11 1 -0.000323651 0.000055374 -0.000025788 12 1 0.001094877 0.016875484 -0.001515484 13 1 0.001346115 -0.000410048 0.002184793 14 6 -0.003041136 0.000562309 -0.000499467 15 1 0.000760756 -0.000600054 0.000627813 16 1 0.000193492 0.000987050 -0.000144586 17 6 0.001105479 -0.000870858 -0.000361490 18 1 -0.000394093 -0.000450484 0.000068030 19 1 -0.000723610 0.001025788 0.000486795 20 6 -0.000684578 0.000739441 0.006412426 21 1 0.000975102 -0.000454890 -0.005762700 22 6 0.020670400 0.012653631 -0.004975372 23 1 -0.024395721 -0.018386209 -0.003534411 ------------------------------------------------------------------- Cartesian Forces: Max 0.024395721 RMS 0.006078006 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008403042 RMS 0.001304494 Search for a saddle point. Step number 62 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 61 62 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.11306 -0.00181 0.00201 0.00431 0.01089 Eigenvalues --- 0.01379 0.01443 0.01842 0.01977 0.02349 Eigenvalues --- 0.02557 0.02673 0.03015 0.03284 0.03402 Eigenvalues --- 0.03708 0.03874 0.03986 0.04148 0.04287 Eigenvalues --- 0.04479 0.05029 0.06007 0.06271 0.06685 Eigenvalues --- 0.07739 0.07968 0.08112 0.08881 0.11192 Eigenvalues --- 0.12011 0.12257 0.12507 0.12761 0.13561 Eigenvalues --- 0.14147 0.15655 0.16960 0.17993 0.18428 Eigenvalues --- 0.21952 0.22345 0.23493 0.24391 0.24771 Eigenvalues --- 0.25149 0.27172 0.27674 0.28241 0.29499 Eigenvalues --- 0.29655 0.30032 0.30694 0.30868 0.32057 Eigenvalues --- 0.33628 0.34623 0.35596 0.35649 0.43837 Eigenvalues --- 0.55651 0.85532 0.868961000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D77 D78 A59 D72 D106 1 0.31289 -0.24622 -0.23859 -0.22429 -0.21629 D11 A19 A58 A23 D74 1 0.20639 -0.17244 -0.16837 0.16252 0.15818 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00128 0.00517 0.00289 -0.11306 2 R2 -0.00163 -0.00626 -0.00053 -0.00181 3 R3 -0.00345 0.02263 0.00015 0.00201 4 R4 0.01397 -0.00643 0.00244 0.00431 5 R5 0.02029 -0.03110 -0.00071 0.01089 6 R6 0.00011 0.00522 0.00044 0.01379 7 R7 0.00161 0.00070 -0.00031 0.01443 8 R8 -0.00729 -0.01280 -0.00099 0.01842 9 R9 -0.00166 -0.00102 -0.00050 0.01977 10 R10 -0.03034 -0.00188 0.00057 0.02349 11 R11 0.01103 0.00245 0.00154 0.02557 12 R12 -0.13984 -0.02754 0.00024 0.02673 13 R13 -0.18716 -0.02876 -0.00036 0.03015 14 R14 -0.01868 0.04403 -0.00118 0.03284 15 R15 -0.02278 -0.01644 -0.00052 0.03402 16 R16 -0.03381 0.00405 -0.00040 0.03708 17 R17 -0.12513 -0.11859 -0.00150 0.03874 18 R18 -0.12295 -0.06828 0.00042 0.03986 19 R19 -0.00184 0.00043 -0.00026 0.04148 20 R20 -0.18514 -0.03440 0.00018 0.04287 21 R21 -0.05192 -0.00128 -0.00027 0.04479 22 R22 -0.00326 0.00544 0.00031 0.05029 23 R23 -0.00238 -0.00528 -0.00185 0.06007 24 R24 -0.01676 -0.00057 0.00147 0.06271 25 R25 -0.00329 0.00027 -0.00042 0.06685 26 R26 -0.00300 0.00075 0.00039 0.07739 27 R27 0.04369 -0.01444 -0.00036 0.07968 28 R28 -0.01352 0.00213 0.00063 0.08112 29 R29 0.02440 0.07578 -0.00122 0.08881 30 A1 0.00391 -0.00589 0.00189 0.11192 31 A2 -0.01048 0.03046 -0.00299 0.12011 32 A3 0.00800 -0.02521 -0.00392 0.12257 33 A4 0.00218 0.00889 0.00192 0.12507 34 A5 0.00008 -0.02134 -0.00480 0.12761 35 A6 0.00159 0.00801 0.00460 0.13561 36 A7 -0.00931 0.00330 0.00201 0.14147 37 A8 -0.00471 -0.01661 0.00117 0.15655 38 A9 0.00586 0.00735 0.00155 0.16960 39 A10 -0.00170 0.01198 -0.00143 0.17993 40 A11 -0.02296 0.02332 0.00530 0.18428 41 A12 -0.00110 -0.01118 -0.00159 0.21952 42 A13 0.13294 -0.00399 -0.00014 0.22345 43 A14 0.07975 -0.01515 0.00016 0.23493 44 A15 0.01457 -0.01437 -0.00053 0.24391 45 A16 0.06393 -0.01127 0.00019 0.24771 46 A17 -0.18027 0.01959 0.00029 0.25149 47 A18 -0.13754 0.00901 -0.00681 0.27172 48 A19 0.01041 -0.17244 0.00888 0.27674 49 A20 0.05068 -0.02271 -0.00466 0.28241 50 A21 0.12075 0.00811 -0.00157 0.29499 51 A22 0.15105 0.08174 -0.00018 0.29655 52 A23 -0.05545 0.16252 -0.00023 0.30032 53 A24 -0.01861 0.08848 -0.00035 0.30694 54 A25 -0.13051 0.04040 -0.00032 0.30868 55 A26 -0.14712 0.03828 -0.00063 0.32057 56 A27 -0.01435 0.00439 0.00440 0.33628 57 A28 0.00501 0.00610 0.00209 0.34623 58 A29 0.00828 -0.00859 0.00047 0.35596 59 A30 0.02417 -0.00786 0.00042 0.35649 60 A31 -0.00744 0.01555 -0.00240 0.43837 61 A32 -0.02906 -0.00601 0.00075 0.55651 62 A33 -0.00492 0.00168 -0.00056 0.85532 63 A34 -0.00010 -0.00858 -0.00154 0.86896 64 A35 0.01829 0.00643 0.000001000.00000 65 A36 0.00876 -0.00689 0.000001000.00000 66 A37 -0.01629 0.01490 0.000001000.00000 67 A38 0.01207 -0.01159 0.000001000.00000 68 A39 -0.00354 0.01063 0.000001000.00000 69 A40 -0.00248 -0.00750 0.000001000.00000 70 A41 0.00143 0.00046 0.000001000.00000 71 A42 0.08143 0.01239 0.000001000.00000 72 A43 -0.02061 -0.00299 0.000001000.00000 73 A44 -0.00022 0.00596 0.000001000.00000 74 A45 -0.06808 0.00396 0.000001000.00000 75 A46 0.06503 0.02860 0.000001000.00000 76 A47 -0.02083 0.00298 0.000001000.00000 77 A48 -0.07336 -0.05771 0.000001000.00000 78 A49 0.01798 -0.00339 0.000001000.00000 79 A50 -0.00208 -0.02039 0.000001000.00000 80 A51 -0.02380 -0.00029 0.000001000.00000 81 A52 0.01046 -0.03589 0.000001000.00000 82 A53 -0.03106 -0.08116 0.000001000.00000 83 A54 -0.02692 -0.00327 0.000001000.00000 84 A55 0.01627 0.09466 0.000001000.00000 85 A56 -0.02060 -0.11705 0.000001000.00000 86 A57 -0.08818 -0.01494 0.000001000.00000 87 A58 -0.03887 -0.16837 0.000001000.00000 88 A59 -0.02633 -0.23859 0.000001000.00000 89 D1 0.03542 -0.01644 0.000001000.00000 90 D2 -0.00102 -0.00065 0.000001000.00000 91 D3 -0.15910 -0.06961 0.000001000.00000 92 D4 -0.10399 -0.07950 0.000001000.00000 93 D5 -0.03063 -0.02179 0.000001000.00000 94 D6 -0.12069 -0.08722 0.000001000.00000 95 D7 -0.06558 -0.09711 0.000001000.00000 96 D8 0.00778 -0.03940 0.000001000.00000 97 D9 0.02236 0.00098 0.000001000.00000 98 D10 -0.01075 0.04056 0.000001000.00000 99 D11 0.18276 0.20639 0.000001000.00000 100 D12 -0.03171 -0.01101 0.000001000.00000 101 D13 0.05647 0.00393 0.000001000.00000 102 D14 0.22825 0.15569 0.000001000.00000 103 D15 0.01377 -0.06170 0.000001000.00000 104 D16 0.10195 -0.04676 0.000001000.00000 105 D17 -0.01687 0.02694 0.000001000.00000 106 D18 -0.01962 0.03733 0.000001000.00000 107 D19 0.11835 0.02213 0.000001000.00000 108 D20 0.09974 0.03509 0.000001000.00000 109 D21 -0.02315 0.05773 0.000001000.00000 110 D22 -0.02589 0.06812 0.000001000.00000 111 D23 0.11208 0.05292 0.000001000.00000 112 D24 0.09346 0.06588 0.000001000.00000 113 D25 0.00722 0.00998 0.000001000.00000 114 D26 -0.00679 0.03541 0.000001000.00000 115 D27 0.01308 -0.02070 0.000001000.00000 116 D28 -0.00093 0.00473 0.000001000.00000 117 D29 -0.01838 -0.05628 0.000001000.00000 118 D30 -0.00835 -0.07555 0.000001000.00000 119 D31 -0.00779 -0.07785 0.000001000.00000 120 D32 0.00169 -0.06873 0.000001000.00000 121 D33 0.01172 -0.08800 0.000001000.00000 122 D34 0.01228 -0.09030 0.000001000.00000 123 D35 0.04190 -0.05719 0.000001000.00000 124 D36 0.05193 -0.07646 0.000001000.00000 125 D37 0.05249 -0.07876 0.000001000.00000 126 D38 0.03864 -0.09194 0.000001000.00000 127 D39 0.04867 -0.11121 0.000001000.00000 128 D40 0.04922 -0.11352 0.000001000.00000 129 D41 0.05295 0.02844 0.000001000.00000 130 D42 0.02492 0.03506 0.000001000.00000 131 D43 -0.06854 -0.01422 0.000001000.00000 132 D44 0.12202 0.04815 0.000001000.00000 133 D45 0.09398 0.05477 0.000001000.00000 134 D46 0.00052 0.00549 0.000001000.00000 135 D47 0.06046 0.03466 0.000001000.00000 136 D48 0.03242 0.04129 0.000001000.00000 137 D49 -0.06104 -0.00800 0.000001000.00000 138 D50 0.06441 0.03106 0.000001000.00000 139 D51 0.00265 0.06617 0.000001000.00000 140 D52 -0.00626 0.05477 0.000001000.00000 141 D53 0.00762 0.02909 0.000001000.00000 142 D54 0.00529 -0.03974 0.000001000.00000 143 D55 0.01917 -0.06542 0.000001000.00000 144 D56 -0.07335 0.01068 0.000001000.00000 145 D57 -0.05947 -0.01500 0.000001000.00000 146 D58 -0.06288 0.04943 0.000001000.00000 147 D59 -0.04900 0.02375 0.000001000.00000 148 D60 -0.03628 -0.00115 0.000001000.00000 149 D61 -0.03462 0.00510 0.000001000.00000 150 D62 -0.03386 0.02000 0.000001000.00000 151 D63 -0.01488 -0.14784 0.000001000.00000 152 D64 -0.01322 -0.14159 0.000001000.00000 153 D65 -0.01246 -0.12669 0.000001000.00000 154 D66 -0.09433 -0.03739 0.000001000.00000 155 D67 -0.09267 -0.03113 0.000001000.00000 156 D68 -0.09191 -0.01623 0.000001000.00000 157 D69 -0.12929 -0.11726 0.000001000.00000 158 D70 -0.12764 -0.11101 0.000001000.00000 159 D71 -0.12688 -0.09611 0.000001000.00000 160 D72 -0.15302 -0.22429 0.000001000.00000 161 D73 0.04370 -0.01656 0.000001000.00000 162 D74 0.10108 0.15818 0.000001000.00000 163 D75 -0.21325 -0.06958 0.000001000.00000 164 D76 -0.01653 0.13815 0.000001000.00000 165 D77 0.04085 0.31289 0.000001000.00000 166 D78 -0.12244 -0.24622 0.000001000.00000 167 D79 0.07427 -0.03848 0.000001000.00000 168 D80 0.13165 0.13625 0.000001000.00000 169 D81 0.07346 0.14190 0.000001000.00000 170 D82 0.09685 0.13527 0.000001000.00000 171 D83 0.04373 0.01924 0.000001000.00000 172 D84 0.02642 0.04097 0.000001000.00000 173 D85 0.02461 0.04333 0.000001000.00000 174 D86 0.03308 0.04021 0.000001000.00000 175 D87 0.01576 0.06194 0.000001000.00000 176 D88 0.01396 0.06430 0.000001000.00000 177 D89 0.02761 0.03956 0.000001000.00000 178 D90 0.01029 0.06129 0.000001000.00000 179 D91 0.00849 0.06366 0.000001000.00000 180 D92 0.04806 0.01492 0.000001000.00000 181 D93 0.04640 -0.00195 0.000001000.00000 182 D94 -0.01622 0.06630 0.000001000.00000 183 D95 -0.10880 -0.01793 0.000001000.00000 184 D96 0.12172 0.10216 0.000001000.00000 185 D97 0.02914 0.01793 0.000001000.00000 186 D98 -0.13417 -0.05100 0.000001000.00000 187 D99 -0.13472 -0.14553 0.000001000.00000 188 D100 0.04552 0.04929 0.000001000.00000 189 D101 0.04241 0.03888 0.000001000.00000 190 D102 -0.02517 0.01819 0.000001000.00000 191 D103 -0.03747 -0.01005 0.000001000.00000 192 D104 -0.02480 0.00124 0.000001000.00000 193 D105 -0.03710 -0.02699 0.000001000.00000 194 D106 -0.15080 -0.21629 0.000001000.00000 195 D107 -0.26620 0.03505 0.000001000.00000 RFO step: Lambda0=7.383409156D-05 Lambda=-2.95037579D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03842100 RMS(Int)= 0.03113181 Iteration 2 RMS(Cart)= 0.00162416 RMS(Int)= 0.01655857 Iteration 3 RMS(Cart)= 0.00122032 RMS(Int)= 0.00234002 Iteration 4 RMS(Cart)= 0.00018254 RMS(Int)= 0.00087545 Iteration 5 RMS(Cart)= 0.00000417 RMS(Int)= 0.00087543 Iteration 6 RMS(Cart)= 0.00000001 RMS(Int)= 0.00087543 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27053 -0.00158 0.00000 -0.00237 -0.00237 2.26816 R2 2.26294 -0.00166 0.00000 -0.00056 -0.00056 2.26237 R3 2.56672 0.00074 0.00000 -0.01174 -0.01119 2.55553 R4 2.86920 0.00083 0.00000 0.00625 0.00615 2.87535 R5 2.83558 0.00027 0.00000 0.00149 0.00202 2.83759 R6 2.61089 0.00523 0.00000 0.01549 0.01523 2.62613 R7 2.86466 -0.00104 0.00000 -0.01355 -0.01389 2.85076 R8 2.55775 -0.00055 0.00000 0.00905 0.00908 2.56683 R9 2.02797 0.00020 0.00000 0.00124 0.00124 2.02921 R10 2.04502 -0.00112 0.00000 -0.01065 -0.01039 2.03463 R11 2.91205 0.00028 0.00000 0.00546 0.00566 2.91772 R12 2.89222 0.00117 0.00000 0.02785 0.02816 2.92038 R13 4.01179 0.00147 0.00000 0.00990 0.00969 4.02148 R14 2.65356 0.00301 0.00000 0.01173 0.01208 2.66564 R15 2.07826 -0.00840 0.00000 -0.03190 -0.02983 2.04842 R16 2.84282 0.00071 0.00000 -0.00903 -0.00895 2.83387 R17 4.93841 0.00043 0.00000 0.11117 0.11077 5.04917 R18 3.11897 0.00488 0.00000 0.13022 0.12804 3.24701 R19 2.02397 -0.00016 0.00000 0.00003 0.00003 2.02401 R20 3.84739 -0.00116 0.00000 0.04737 0.04809 3.89548 R21 4.76633 0.00117 0.00000 0.05881 0.05890 4.82523 R22 2.04051 -0.00003 0.00000 0.00164 0.00164 2.04215 R23 2.06060 -0.00014 0.00000 0.00022 0.00022 2.06081 R24 2.94107 0.00025 0.00000 -0.00908 -0.00906 2.93201 R25 2.03980 0.00023 0.00000 0.00151 0.00151 2.04131 R26 2.04682 0.00001 0.00000 0.00117 0.00117 2.04799 R27 2.06752 0.00330 0.00000 0.03038 0.03066 2.09818 R28 2.81903 0.00124 0.00000 -0.00067 -0.00131 2.81772 R29 2.04125 -0.00459 0.00000 -0.04661 -0.04690 1.99435 A1 2.19400 0.00008 0.00000 0.00395 0.00426 2.19825 A2 2.24740 -0.00103 0.00000 -0.01300 -0.01270 2.23470 A3 1.84102 0.00097 0.00000 0.00972 0.00897 1.84999 A4 2.05662 0.00012 0.00000 -0.00390 -0.00345 2.05317 A5 2.43730 0.00066 0.00000 -0.00326 -0.00281 2.43450 A6 1.78424 -0.00073 0.00000 0.00921 0.00809 1.79234 A7 1.93455 0.00051 0.00000 0.00730 0.00682 1.94137 A8 2.09331 -0.00018 0.00000 -0.00062 -0.00107 2.09224 A9 2.08741 -0.00015 0.00000 -0.00124 -0.00120 2.08621 A10 2.09777 0.00028 0.00000 -0.00106 -0.00108 2.09668 A11 1.93311 -0.00015 0.00000 0.01846 0.01880 1.95191 A12 1.89635 0.00075 0.00000 -0.00653 -0.00648 1.88986 A13 1.79918 -0.00019 0.00000 -0.02340 -0.02333 1.77585 A14 1.42110 -0.00103 0.00000 -0.04791 -0.04764 1.37346 A15 1.93987 -0.00042 0.00000 -0.01301 -0.01326 1.92660 A16 1.89867 0.00049 0.00000 0.00851 0.00830 1.90697 A17 1.99205 -0.00047 0.00000 0.01632 0.01652 2.00857 A18 2.47004 0.00038 0.00000 0.01048 0.00863 2.47867 A19 2.10635 -0.00191 0.00000 0.00482 0.00175 2.10811 A20 2.10622 -0.00082 0.00000 0.00038 -0.00160 2.10462 A21 1.69712 -0.00087 0.00000 -0.04228 -0.04209 1.65503 A22 1.84250 -0.00080 0.00000 -0.05445 -0.05501 1.78749 A23 2.03029 0.00333 0.00000 0.02970 0.02726 2.05755 A24 1.86495 -0.00081 0.00000 -0.05086 -0.05118 1.81377 A25 1.40711 0.00008 0.00000 -0.01837 -0.01863 1.38848 A26 1.49536 -0.00041 0.00000 -0.03015 -0.03034 1.46502 A27 2.05231 0.00063 0.00000 0.02135 0.02160 2.07391 A28 2.12964 -0.00035 0.00000 -0.01438 -0.01463 2.11500 A29 2.09815 -0.00029 0.00000 -0.00907 -0.00939 2.08876 A30 1.90439 -0.00018 0.00000 0.00081 0.00115 1.90554 A31 1.83277 0.00041 0.00000 0.01288 0.01267 1.84543 A32 1.97968 0.00008 0.00000 0.00190 0.00170 1.98138 A33 1.88158 -0.00008 0.00000 -0.00654 -0.00660 1.87498 A34 1.92322 0.00028 0.00000 -0.00632 -0.00693 1.91629 A35 1.93789 -0.00053 0.00000 -0.00235 -0.00169 1.93620 A36 1.96106 0.00022 0.00000 0.01447 0.01355 1.97462 A37 1.90365 0.00022 0.00000 0.00339 0.00340 1.90705 A38 1.89216 -0.00047 0.00000 -0.01155 -0.01106 1.88110 A39 1.90980 -0.00042 0.00000 -0.00448 -0.00440 1.90539 A40 1.90489 0.00055 0.00000 0.00174 0.00220 1.90709 A41 1.89098 -0.00012 0.00000 -0.00424 -0.00440 1.88659 A42 2.05952 0.00077 0.00000 0.03172 0.03141 2.09093 A43 1.81771 0.00017 0.00000 -0.01566 -0.01526 1.80245 A44 1.71705 -0.00021 0.00000 0.01962 0.01878 1.73582 A45 1.86386 -0.00136 0.00000 -0.02544 -0.02538 1.83847 A46 2.03161 0.00020 0.00000 0.00389 0.00300 2.03461 A47 3.53476 -0.00004 0.00000 0.00396 0.00351 3.53827 A48 2.02282 0.00062 0.00000 -0.01220 -0.01228 2.01054 A49 0.76175 0.00043 0.00000 0.01416 0.01411 0.77586 A50 1.00076 0.00012 0.00000 -0.01019 -0.00997 0.99079 A51 2.70344 0.00027 0.00000 0.00611 0.00575 2.70919 A52 1.91845 -0.00011 0.00000 0.01017 0.00915 1.92760 A53 2.34045 -0.00028 0.00000 0.01841 0.02157 2.36202 A54 1.61919 -0.00006 0.00000 -0.00448 -0.00398 1.61521 A55 0.36588 0.00059 0.00000 -0.01407 -0.01732 0.34857 A56 4.25890 -0.00038 0.00000 0.02859 0.03072 4.28962 A57 2.76086 0.00121 0.00000 0.03670 0.03674 2.79760 A58 2.53937 -0.00005 0.00000 0.03847 0.04230 2.58167 A59 3.09402 -0.00349 0.00000 -0.00044 -0.00693 3.08709 D1 -2.82502 0.00057 0.00000 0.00304 0.00338 -2.82164 D2 0.35563 0.00016 0.00000 -0.01385 -0.01390 0.34173 D3 0.41495 -0.00087 0.00000 -0.00372 -0.00388 0.41107 D4 -1.64678 0.00029 0.00000 0.02201 0.02222 -1.62456 D5 2.61358 -0.00033 0.00000 0.03421 0.03450 2.64809 D6 -2.76732 -0.00041 0.00000 0.01440 0.01441 -2.75291 D7 1.45414 0.00075 0.00000 0.04014 0.04052 1.49465 D8 -0.56868 0.00013 0.00000 0.05234 0.05279 -0.51589 D9 3.08980 -0.00001 0.00000 -0.01995 -0.01997 3.06983 D10 0.03485 -0.00047 0.00000 -0.03741 -0.03751 -0.00266 D11 0.15231 -0.00026 0.00000 -0.01111 -0.01120 0.14110 D12 2.83089 0.00022 0.00000 0.05084 0.05092 2.88181 D13 0.07004 -0.00099 0.00000 0.01414 0.01417 0.08421 D14 -3.10774 0.00029 0.00000 0.01301 0.01296 -3.09478 D15 -0.42915 0.00076 0.00000 0.07497 0.07508 -0.35408 D16 3.09317 -0.00044 0.00000 0.03826 0.03833 3.13151 D17 2.99066 -0.00029 0.00000 -0.03764 -0.03757 2.95309 D18 0.85519 -0.00017 0.00000 -0.02891 -0.02866 0.82653 D19 -1.26427 0.00011 0.00000 -0.03211 -0.03239 -1.29665 D20 -1.61780 -0.00036 0.00000 -0.02199 -0.02189 -1.63969 D21 -0.25467 -0.00089 0.00000 -0.06979 -0.06965 -0.32432 D22 -2.39014 -0.00077 0.00000 -0.06105 -0.06075 -2.45088 D23 1.77359 -0.00048 0.00000 -0.06426 -0.06447 1.70912 D24 1.42006 -0.00095 0.00000 -0.05414 -0.05397 1.36609 D25 -0.15236 -0.00023 0.00000 0.00452 0.00476 -0.14760 D26 2.90504 -0.00044 0.00000 -0.02435 -0.02406 2.88098 D27 3.09358 0.00040 0.00000 0.03688 0.03705 3.13063 D28 -0.13220 0.00018 0.00000 0.00801 0.00823 -0.12397 D29 -0.86119 0.00007 0.00000 -0.01838 -0.01852 -0.87971 D30 -2.98198 0.00030 0.00000 -0.02458 -0.02436 -3.00634 D31 1.24555 0.00058 0.00000 -0.01487 -0.01477 1.23079 D32 -2.99256 0.00003 0.00000 -0.02873 -0.02918 -3.02174 D33 1.16984 0.00025 0.00000 -0.03494 -0.03502 1.13482 D34 -0.88581 0.00054 0.00000 -0.02522 -0.02543 -0.91124 D35 1.13546 0.00005 0.00000 -0.04217 -0.04223 1.09323 D36 -0.98532 0.00028 0.00000 -0.04837 -0.04807 -1.03339 D37 -3.04098 0.00056 0.00000 -0.03866 -0.03848 -3.07945 D38 0.88220 -0.00046 0.00000 -0.10279 -0.10342 0.77878 D39 -1.23859 -0.00024 0.00000 -0.10900 -0.10926 -1.34785 D40 2.98894 0.00005 0.00000 -0.09928 -0.09967 2.88928 D41 -2.80395 0.00083 0.00000 0.07247 0.07225 -2.73170 D42 -0.76684 0.00050 0.00000 0.05256 0.05200 -0.71484 D43 1.44361 0.00032 0.00000 0.01566 0.01559 1.45921 D44 -0.75130 0.00077 0.00000 0.08552 0.08548 -0.66581 D45 1.28582 0.00045 0.00000 0.06560 0.06524 1.35106 D46 -2.78691 0.00027 0.00000 0.02871 0.02883 -2.75809 D47 1.42597 0.00028 0.00000 0.08690 0.08672 1.51269 D48 -2.82010 -0.00005 0.00000 0.06699 0.06647 -2.75363 D49 -0.60965 -0.00023 0.00000 0.03009 0.03006 -0.57959 D50 2.38906 0.00030 0.00000 0.03921 0.03906 2.42812 D51 0.48188 0.00029 0.00000 0.10827 0.10857 0.59045 D52 2.90657 -0.00188 0.00000 -0.08656 -0.08635 2.82022 D53 -0.15242 -0.00167 0.00000 -0.05793 -0.05768 -0.21010 D54 -0.54728 0.00098 0.00000 0.05020 0.05033 -0.49694 D55 2.67692 0.00119 0.00000 0.07883 0.07901 2.75592 D56 0.90761 0.00052 0.00000 0.00421 0.00408 0.91168 D57 -2.15139 0.00074 0.00000 0.03284 0.03275 -2.11863 D58 1.09790 -0.00027 0.00000 -0.01959 -0.01950 1.07840 D59 -1.96110 -0.00006 0.00000 0.00904 0.00918 -1.95192 D60 2.60807 -0.00066 0.00000 -0.09412 -0.09437 2.51369 D61 -1.66204 -0.00063 0.00000 -0.09473 -0.09497 -1.75701 D62 0.45695 -0.00095 0.00000 -0.08788 -0.08745 0.36950 D63 -0.83273 0.00121 0.00000 0.03291 0.03424 -0.79850 D64 1.18034 0.00125 0.00000 0.03230 0.03364 1.21399 D65 -2.98385 0.00092 0.00000 0.03915 0.04116 -2.94269 D66 0.98676 0.00019 0.00000 -0.03383 -0.03427 0.95249 D67 2.99984 0.00023 0.00000 -0.03443 -0.03486 2.96498 D68 -1.16436 -0.00010 0.00000 -0.02758 -0.02734 -1.19170 D69 0.76585 0.00058 0.00000 -0.01273 -0.01249 0.75337 D70 2.77893 0.00062 0.00000 -0.01334 -0.01308 2.76585 D71 -1.38526 0.00029 0.00000 -0.00649 -0.00556 -1.39082 D72 2.08415 0.00075 0.00000 0.05687 0.05735 2.14150 D73 -0.62355 0.00032 0.00000 -0.00244 -0.00182 -0.62537 D74 2.24986 0.00202 0.00000 0.00881 0.00894 2.25880 D75 -0.10045 0.00356 0.00000 0.08974 0.08864 -0.01181 D76 -2.80815 0.00314 0.00000 0.03043 0.02947 -2.77868 D77 0.06526 0.00483 0.00000 0.04168 0.04023 0.10549 D78 -2.10430 0.00002 0.00000 0.06127 0.06126 -2.04304 D79 1.47119 -0.00041 0.00000 0.00196 0.00209 1.47328 D80 -1.93859 0.00129 0.00000 0.01322 0.01285 -1.92573 D81 -0.92956 0.00234 0.00000 0.02266 0.02167 -0.90789 D82 1.17653 0.00130 0.00000 0.01043 0.01063 1.18716 D83 0.27586 -0.00034 0.00000 0.06250 0.06290 0.33876 D84 2.39313 -0.00021 0.00000 0.07328 0.07318 2.46632 D85 -1.82354 -0.00027 0.00000 0.06655 0.06658 -1.75695 D86 -1.86488 -0.00039 0.00000 0.06483 0.06538 -1.79950 D87 0.25239 -0.00025 0.00000 0.07560 0.07567 0.32806 D88 2.31891 -0.00031 0.00000 0.06888 0.06907 2.38797 D89 2.33483 -0.00013 0.00000 0.07858 0.07908 2.41391 D90 -1.83108 0.00001 0.00000 0.08936 0.08936 -1.74172 D91 0.23544 -0.00005 0.00000 0.08263 0.08276 0.31820 D92 2.19174 0.00028 0.00000 0.01508 0.01531 2.20705 D93 1.71033 0.00075 0.00000 0.01231 0.01371 1.72404 D94 0.62454 -0.00094 0.00000 -0.08382 -0.08369 0.54085 D95 -2.70793 -0.00064 0.00000 -0.05727 -0.05725 -2.76518 D96 2.84254 -0.00002 0.00000 -0.02763 -0.02769 2.81484 D97 -0.48993 0.00028 0.00000 -0.00109 -0.00125 -0.49118 D98 -2.57234 -0.00161 0.00000 -0.06984 -0.07027 -2.64261 D99 -2.77712 -0.00285 0.00000 -0.09270 -0.09263 -2.86975 D100 2.57943 -0.00049 0.00000 -0.03247 -0.03226 2.54717 D101 2.32891 -0.00037 0.00000 -0.03936 -0.03852 2.29039 D102 -0.86836 -0.00074 0.00000 -0.03256 -0.03316 -0.90151 D103 -1.30674 0.00025 0.00000 -0.04023 -0.04021 -1.34695 D104 -0.96865 -0.00122 0.00000 -0.04473 -0.04475 -1.01340 D105 -1.40703 -0.00022 0.00000 -0.05241 -0.05180 -1.45884 D106 3.04398 -0.00066 0.00000 0.02767 0.02779 3.07177 D107 2.25589 0.00228 0.00000 -0.59184 -0.59127 1.66462 Item Value Threshold Converged? Maximum Force 0.008403 0.000450 NO RMS Force 0.001304 0.000300 NO Maximum Displacement 0.248733 0.001800 NO RMS Displacement 0.038289 0.001200 NO Predicted change in Energy=-2.401958D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.396193 1.246150 -0.710793 2 8 0 0.690024 5.593262 -0.112620 3 6 0 0.833916 4.457243 -0.461958 4 6 0 0.391169 2.149293 -0.640009 5 8 0 -0.152801 3.548880 -0.635315 6 6 0 4.450532 3.728895 -1.296915 7 6 0 3.474573 4.269770 -0.281676 8 6 0 4.308589 1.600320 -0.233221 9 6 0 4.764163 2.407290 -1.296721 10 1 0 4.794949 4.364514 -2.090916 11 1 0 5.257035 1.954199 -2.132756 12 1 0 4.273049 0.521368 -0.331255 13 1 0 3.460369 5.346325 -0.273798 14 6 0 4.076631 2.189160 1.126307 15 1 0 3.219930 1.710661 1.578993 16 1 0 4.951920 1.919944 1.718473 17 6 0 3.871031 3.726924 1.108304 18 1 0 3.107407 3.991129 1.825202 19 1 0 4.792851 4.214465 1.403375 20 6 0 2.127842 3.746161 -0.829770 21 1 0 2.187406 3.878477 -1.930554 22 6 0 1.754289 2.350871 -0.459738 23 1 0 2.601186 1.726338 -0.379009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.520515 0.000000 3 C 3.447638 1.197197 0.000000 4 C 1.200256 3.496909 2.356770 0.000000 5 O 2.316787 2.272237 1.352327 1.501589 0.000000 6 C 5.477071 4.361174 3.782533 4.405122 4.654116 7 C 4.930441 3.087705 2.653435 3.759283 3.715184 8 C 4.742203 5.390003 4.504185 3.976560 4.884933 9 C 5.321732 5.305763 4.510652 4.429550 5.090897 10 H 6.211030 4.719521 4.283910 5.138639 5.221519 11 H 5.872163 6.179103 5.349839 5.093428 5.835381 12 H 4.740377 6.213692 5.228367 4.220717 5.370887 13 H 5.645836 2.785994 2.779231 4.446922 4.051728 14 C 4.926495 4.959027 4.264034 4.087064 4.779147 15 H 4.305257 4.933210 4.171601 3.621913 4.433681 16 H 5.912499 5.916918 5.305668 5.139600 5.852514 17 C 5.260471 3.884929 3.496163 4.201780 4.388979 18 H 5.122635 3.487940 3.258393 4.104580 4.108368 19 H 6.340881 4.586122 4.383101 5.274008 5.390616 20 C 3.554569 2.448143 1.521568 2.366861 2.297404 21 H 3.884836 2.913335 2.079346 2.807499 2.694967 22 C 2.430639 3.430197 2.298673 1.389686 2.258992 23 H 3.053677 4.321643 3.253915 2.265212 3.312370 6 7 8 9 10 6 C 0.000000 7 C 1.508560 0.000000 8 C 2.383784 2.797122 0.000000 9 C 1.358310 2.482376 1.410596 0.000000 10 H 1.073812 2.241812 3.365761 2.112444 0.000000 11 H 2.120996 3.459124 2.152444 1.071059 2.454566 12 H 3.354434 3.832823 1.083979 2.174860 4.258938 13 H 2.154825 1.076678 3.841051 3.374045 2.459060 14 C 2.895271 2.583375 1.499617 2.528111 3.949515 15 H 3.722700 3.174266 2.116949 3.337616 4.794982 16 H 3.551937 3.421232 2.079698 3.060090 4.529018 17 C 2.474047 1.543990 2.552174 2.885008 3.390451 18 H 3.408866 2.156707 3.375783 3.872957 4.280560 19 H 2.764874 2.140166 3.121972 3.249188 3.497512 20 C 2.369264 1.545399 3.117075 2.993461 3.014350 21 H 2.354913 2.128077 3.545470 3.034109 2.657297 22 C 3.141583 2.583265 2.671907 3.124591 3.995137 23 H 2.876259 2.690971 1.718243 2.446295 3.834474 11 12 13 14 15 11 H 0.000000 12 H 2.503325 0.000000 13 H 4.265003 4.893256 0.000000 14 C 3.474198 2.223644 3.508242 0.000000 15 H 4.241012 2.484456 4.087627 1.080658 0.000000 16 H 3.863448 2.572599 4.234850 1.090536 1.750155 17 C 3.945635 3.536882 2.168251 1.551552 2.170436 18 H 4.943220 4.248325 2.523280 2.162162 2.296479 19 H 4.222380 4.113161 2.422710 2.166010 2.962086 20 C 3.834156 3.905088 2.155286 3.169900 3.337372 21 H 3.628548 4.263549 2.553400 3.970814 4.252347 22 C 3.901996 3.115724 3.452250 2.816906 2.591215 23 H 3.190781 2.061397 3.722038 2.158036 2.053500 16 17 18 19 20 16 H 0.000000 17 C 2.192214 0.000000 18 H 2.775504 1.080217 0.000000 19 H 2.321511 1.083751 1.751725 0.000000 20 C 4.219481 2.606762 2.840499 3.508350 0.000000 21 H 4.979336 3.477388 3.868437 4.244563 1.110307 22 C 3.892961 2.972015 3.121270 4.022069 1.491074 23 H 3.156400 2.797669 3.200638 3.764447 2.122951 21 22 23 21 H 0.000000 22 C 2.164365 0.000000 23 H 2.685183 1.055364 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.527703 2.209900 0.004255 2 8 0 -1.888362 -2.257742 -0.253571 3 6 0 -1.649454 -1.123728 0.046786 4 6 0 -1.843827 1.224987 0.057869 5 8 0 -2.539223 -0.105757 0.075674 6 6 0 1.936596 -0.735080 1.185538 7 6 0 1.000985 -1.231917 0.111510 8 6 0 2.131083 1.324357 0.000922 9 6 0 2.395712 0.542639 1.144892 10 1 0 2.134680 -1.352048 2.041800 11 1 0 2.859459 0.992682 1.999039 12 1 0 2.208544 2.404953 0.037295 13 1 0 0.866480 -2.299067 0.159834 14 6 0 1.957210 0.678344 -1.341199 15 1 0 1.203879 1.216003 -1.899084 16 1 0 2.906797 0.814032 -1.859986 17 6 0 1.579076 -0.824282 -1.260915 18 1 0 0.857967 -1.050335 -2.032776 19 1 0 2.462900 -1.425513 -1.439502 20 6 0 -0.321961 -0.533290 0.498798 21 1 0 -0.376640 -0.600838 1.605699 22 6 0 -0.501413 0.867556 0.020541 23 1 0 0.414194 1.391408 -0.011627 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2900432 0.6899310 0.5488931 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 797.5670850247 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 4.20D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\final project\Dielsalder_react_prod_ENDO_Qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999828 -0.017626 0.004435 0.003807 Ang= -2.13 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.512611624 A.U. after 16 cycles NFock= 16 Conv=0.49D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000990906 -0.001230150 -0.000239963 2 8 -0.000878871 0.000974710 -0.000509409 3 6 0.003386022 0.001684963 0.002443672 4 6 0.005606133 0.001821771 0.004799283 5 8 -0.000441108 -0.000945376 0.000204175 6 6 0.000151793 -0.002097562 0.000422521 7 6 -0.005136625 -0.004418562 0.003309503 8 6 0.007711484 0.006870796 -0.004089184 9 6 -0.000251868 -0.003514878 0.003729745 10 1 -0.000548035 -0.000729706 -0.000406208 11 1 -0.000023645 -0.000211098 -0.000050475 12 1 0.005158472 0.006322111 0.000089778 13 1 0.001106366 0.003418097 -0.000171247 14 6 -0.002405668 -0.001506298 0.000417124 15 1 0.000725956 -0.001297608 0.000193349 16 1 0.000681247 0.000786421 -0.000456666 17 6 -0.000388993 0.002105156 -0.000369861 18 1 -0.000337966 -0.000585847 -0.000390757 19 1 -0.000534767 0.000564572 0.000754553 20 6 0.000393070 0.000055308 -0.005079736 21 1 0.000001454 -0.001295808 0.001805144 22 6 0.003875552 0.021762876 -0.005592560 23 1 -0.016859099 -0.028533890 -0.000812782 ------------------------------------------------------------------- Cartesian Forces: Max 0.028533890 RMS 0.005442243 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006202044 RMS 0.000956763 Search for a saddle point. Step number 63 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 62 63 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.06415 -0.00021 0.00160 0.00239 0.01084 Eigenvalues --- 0.01372 0.01443 0.01886 0.01975 0.02336 Eigenvalues --- 0.02584 0.02642 0.03042 0.03290 0.03366 Eigenvalues --- 0.03692 0.03913 0.03985 0.04151 0.04281 Eigenvalues --- 0.04478 0.05035 0.06043 0.06250 0.06688 Eigenvalues --- 0.07697 0.07878 0.08101 0.08440 0.09319 Eigenvalues --- 0.11262 0.12093 0.12354 0.12498 0.13288 Eigenvalues --- 0.14105 0.15683 0.16787 0.17905 0.18274 Eigenvalues --- 0.21849 0.22262 0.23337 0.24265 0.24724 Eigenvalues --- 0.25073 0.26982 0.27659 0.28182 0.29553 Eigenvalues --- 0.29661 0.30031 0.30685 0.30865 0.32050 Eigenvalues --- 0.33895 0.34647 0.35598 0.35649 0.44213 Eigenvalues --- 0.55742 0.85540 0.869051000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D77 D78 D106 D72 D11 1 0.32728 -0.24608 -0.24595 -0.23212 0.19633 D74 D81 A59 D82 D80 1 0.18285 0.17715 -0.17227 0.16954 0.16889 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00117 0.00153 -0.00117 -0.06415 2 R2 -0.00140 -0.00615 0.00132 -0.00021 3 R3 -0.00143 0.02522 0.00088 0.00160 4 R4 0.01177 -0.00241 0.00042 0.00239 5 R5 0.02042 -0.03492 -0.00006 0.01084 6 R6 -0.00126 0.01619 -0.00006 0.01372 7 R7 0.00250 0.00510 0.00004 0.01443 8 R8 -0.00837 -0.01018 0.00104 0.01886 9 R9 -0.00135 -0.00101 0.00035 0.01975 10 R10 -0.03134 -0.00618 0.00066 0.02336 11 R11 0.01119 0.00908 0.00008 0.02584 12 R12 -0.12757 -0.01341 0.00110 0.02642 13 R13 -0.19428 -0.02443 0.00146 0.03042 14 R14 -0.01880 0.04267 0.00062 0.03290 15 R15 -0.01440 0.02859 0.00072 0.03366 16 R16 -0.03711 -0.00266 -0.00094 0.03692 17 R17 -0.13117 -0.10736 0.00145 0.03913 18 R18 -0.13711 -0.14502 0.00003 0.03985 19 R19 -0.00154 0.00040 -0.00077 0.04151 20 R20 -0.18803 -0.03567 -0.00049 0.04281 21 R21 -0.06550 -0.00955 -0.00013 0.04478 22 R22 -0.00268 0.00561 0.00045 0.05035 23 R23 -0.00200 -0.00535 0.00006 0.06043 24 R24 -0.02138 -0.00272 0.00219 0.06250 25 R25 -0.00271 0.00067 0.00004 0.06688 26 R26 -0.00248 0.00065 -0.00293 0.07697 27 R27 0.04395 -0.02826 0.00188 0.07878 28 R28 -0.00491 0.00564 -0.00133 0.08101 29 R29 0.01994 0.07029 0.00176 0.08440 30 A1 0.00299 -0.00751 0.00206 0.09319 31 A2 -0.00938 0.02737 -0.00087 0.11262 32 A3 0.00716 -0.02033 -0.00012 0.12093 33 A4 0.00319 0.01403 -0.00090 0.12354 34 A5 0.00175 -0.01868 0.00056 0.12498 35 A6 -0.00193 0.00162 0.00058 0.13288 36 A7 -0.00480 0.00666 -0.00096 0.14105 37 A8 -0.00344 -0.01979 -0.00128 0.15683 38 A9 0.00479 0.00815 0.00177 0.16787 39 A10 -0.00209 0.01527 -0.00142 0.17905 40 A11 -0.02201 0.01725 0.00337 0.18274 41 A12 -0.00716 -0.01681 0.00203 0.21849 42 A13 0.13202 -0.00004 -0.00363 0.22262 43 A14 0.07789 -0.00423 0.00286 0.23337 44 A15 0.01223 -0.00971 0.00229 0.24265 45 A16 0.06269 -0.01205 -0.00008 0.24724 46 A17 -0.17251 0.02327 -0.00285 0.25073 47 A18 -0.12746 0.00845 0.00372 0.26982 48 A19 0.00084 -0.15528 -0.00479 0.27659 49 A20 0.04824 -0.01144 0.00226 0.28182 50 A21 0.11842 0.01156 -0.00127 0.29553 51 A22 0.14428 0.05888 -0.00007 0.29661 52 A23 -0.04546 0.15056 -0.00001 0.30031 53 A24 -0.02310 0.06300 0.00033 0.30685 54 A25 -0.12002 0.04313 0.00109 0.30865 55 A26 -0.13876 0.01991 -0.00086 0.32050 56 A27 -0.01542 0.00165 -0.00510 0.33895 57 A28 0.00549 0.00641 -0.00145 0.34647 58 A29 0.00843 -0.00594 -0.00087 0.35598 59 A30 0.02603 -0.00261 -0.00049 0.35649 60 A31 -0.00800 0.01900 0.00081 0.44213 61 A32 -0.03011 -0.01505 -0.00118 0.55742 62 A33 -0.00529 -0.00047 0.00007 0.85540 63 A34 -0.00151 -0.01714 0.00126 0.86905 64 A35 0.02012 0.01808 0.000001000.00000 65 A36 0.00989 -0.00348 0.000001000.00000 66 A37 -0.01803 0.01038 0.000001000.00000 67 A38 0.01301 -0.00908 0.000001000.00000 68 A39 -0.00310 0.00768 0.000001000.00000 69 A40 -0.00315 -0.00679 0.000001000.00000 70 A41 0.00126 0.00126 0.000001000.00000 71 A42 0.08331 0.01663 0.000001000.00000 72 A43 -0.02265 -0.00822 0.000001000.00000 73 A44 -0.00119 -0.00266 0.000001000.00000 74 A45 -0.07854 0.00499 0.000001000.00000 75 A46 0.06367 0.02524 0.000001000.00000 76 A47 -0.02384 -0.01088 0.000001000.00000 77 A48 -0.06714 -0.05156 0.000001000.00000 78 A49 0.02568 0.00011 0.000001000.00000 79 A50 0.00759 -0.01353 0.000001000.00000 80 A51 -0.02158 -0.00353 0.000001000.00000 81 A52 0.01307 -0.02727 0.000001000.00000 82 A53 -0.02284 -0.01201 0.000001000.00000 83 A54 -0.02444 -0.00430 0.000001000.00000 84 A55 0.00759 0.01842 0.000001000.00000 85 A56 -0.00977 -0.03929 0.000001000.00000 86 A57 -0.07881 -0.02211 0.000001000.00000 87 A58 -0.02328 -0.04644 0.000001000.00000 88 A59 -0.03836 -0.17227 0.000001000.00000 89 D1 0.03326 -0.01967 0.000001000.00000 90 D2 -0.00249 0.00200 0.000001000.00000 91 D3 -0.16209 -0.06361 0.000001000.00000 92 D4 -0.09048 -0.07292 0.000001000.00000 93 D5 -0.02334 -0.02135 0.000001000.00000 94 D6 -0.12513 -0.08649 0.000001000.00000 95 D7 -0.05352 -0.09579 0.000001000.00000 96 D8 0.01362 -0.04422 0.000001000.00000 97 D9 0.02095 0.01033 0.000001000.00000 98 D10 -0.01171 0.04419 0.000001000.00000 99 D11 0.18029 0.19633 0.000001000.00000 100 D12 -0.02595 -0.02853 0.000001000.00000 101 D13 0.05287 -0.00642 0.000001000.00000 102 D14 0.22489 0.15282 0.000001000.00000 103 D15 0.01866 -0.07204 0.000001000.00000 104 D16 0.09747 -0.04993 0.000001000.00000 105 D17 -0.02060 0.02727 0.000001000.00000 106 D18 -0.01702 0.03981 0.000001000.00000 107 D19 0.11546 0.02072 0.000001000.00000 108 D20 0.09668 0.03361 0.000001000.00000 109 D21 -0.02699 0.05895 0.000001000.00000 110 D22 -0.02342 0.07149 0.000001000.00000 111 D23 0.10907 0.05240 0.000001000.00000 112 D24 0.09029 0.06529 0.000001000.00000 113 D25 0.00729 0.00844 0.000001000.00000 114 D26 -0.00753 0.02977 0.000001000.00000 115 D27 0.01318 -0.02285 0.000001000.00000 116 D28 -0.00164 -0.00152 0.000001000.00000 117 D29 -0.02332 -0.06894 0.000001000.00000 118 D30 -0.01306 -0.08389 0.000001000.00000 119 D31 -0.01207 -0.08593 0.000001000.00000 120 D32 0.00093 -0.07319 0.000001000.00000 121 D33 0.01119 -0.08814 0.000001000.00000 122 D34 0.01218 -0.09018 0.000001000.00000 123 D35 0.03908 -0.06691 0.000001000.00000 124 D36 0.04935 -0.08186 0.000001000.00000 125 D37 0.05033 -0.08390 0.000001000.00000 126 D38 0.04184 -0.09440 0.000001000.00000 127 D39 0.05211 -0.10936 0.000001000.00000 128 D40 0.05309 -0.11140 0.000001000.00000 129 D41 0.06087 0.02161 0.000001000.00000 130 D42 0.01965 0.02445 0.000001000.00000 131 D43 -0.07321 -0.01347 0.000001000.00000 132 D44 0.12964 0.03615 0.000001000.00000 133 D45 0.08842 0.03899 0.000001000.00000 134 D46 -0.00443 0.00107 0.000001000.00000 135 D47 0.06736 0.03087 0.000001000.00000 136 D48 0.02614 0.03371 0.000001000.00000 137 D49 -0.06672 -0.00421 0.000001000.00000 138 D50 0.05684 0.02364 0.000001000.00000 139 D51 -0.01242 0.05524 0.000001000.00000 140 D52 -0.01548 0.05063 0.000001000.00000 141 D53 -0.00073 0.02882 0.000001000.00000 142 D54 0.00441 -0.04333 0.000001000.00000 143 D55 0.01916 -0.06514 0.000001000.00000 144 D56 -0.06627 0.01367 0.000001000.00000 145 D57 -0.05151 -0.00814 0.000001000.00000 146 D58 -0.06355 0.01253 0.000001000.00000 147 D59 -0.04879 -0.00928 0.000001000.00000 148 D60 -0.03740 -0.01743 0.000001000.00000 149 D61 -0.03529 -0.00939 0.000001000.00000 150 D62 -0.03385 0.01714 0.000001000.00000 151 D63 -0.01385 -0.13834 0.000001000.00000 152 D64 -0.01174 -0.13030 0.000001000.00000 153 D65 -0.01029 -0.10377 0.000001000.00000 154 D66 -0.09646 -0.05879 0.000001000.00000 155 D67 -0.09435 -0.05074 0.000001000.00000 156 D68 -0.09291 -0.02421 0.000001000.00000 157 D69 -0.12456 -0.09735 0.000001000.00000 158 D70 -0.12245 -0.08930 0.000001000.00000 159 D71 -0.12101 -0.06277 0.000001000.00000 160 D72 -0.15597 -0.23212 0.000001000.00000 161 D73 0.03307 -0.01953 0.000001000.00000 162 D74 0.10793 0.18285 0.000001000.00000 163 D75 -0.19249 -0.08769 0.000001000.00000 164 D76 -0.00346 0.12490 0.000001000.00000 165 D77 0.07141 0.32728 0.000001000.00000 166 D78 -0.12519 -0.24608 0.000001000.00000 167 D79 0.06385 -0.03348 0.000001000.00000 168 D80 0.13872 0.16889 0.000001000.00000 169 D81 0.08576 0.17715 0.000001000.00000 170 D82 0.10905 0.16954 0.000001000.00000 171 D83 0.04742 0.03219 0.000001000.00000 172 D84 0.02878 0.04865 0.000001000.00000 173 D85 0.02668 0.05070 0.000001000.00000 174 D86 0.03596 0.05896 0.000001000.00000 175 D87 0.01733 0.07542 0.000001000.00000 176 D88 0.01523 0.07747 0.000001000.00000 177 D89 0.03102 0.05919 0.000001000.00000 178 D90 0.01238 0.07566 0.000001000.00000 179 D91 0.01028 0.07771 0.000001000.00000 180 D92 0.04514 0.01735 0.000001000.00000 181 D93 0.04983 0.00648 0.000001000.00000 182 D94 -0.02113 0.07567 0.000001000.00000 183 D95 -0.10945 -0.01360 0.000001000.00000 184 D96 0.12625 0.11120 0.000001000.00000 185 D97 0.03793 0.02193 0.000001000.00000 186 D98 -0.13984 -0.04501 0.000001000.00000 187 D99 -0.15696 -0.16047 0.000001000.00000 188 D100 0.04852 0.06472 0.000001000.00000 189 D101 0.04764 0.05724 0.000001000.00000 190 D102 -0.02527 -0.00559 0.000001000.00000 191 D103 -0.04648 -0.06550 0.000001000.00000 192 D104 -0.02422 -0.01756 0.000001000.00000 193 D105 -0.04544 -0.07747 0.000001000.00000 194 D106 -0.15827 -0.24595 0.000001000.00000 195 D107 -0.26883 0.11457 0.000001000.00000 RFO step: Lambda0=2.146867823D-05 Lambda=-2.26015067D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.659 Iteration 1 RMS(Cart)= 0.01552166 RMS(Int)= 0.02509699 Iteration 2 RMS(Cart)= 0.00980547 RMS(Int)= 0.01087929 Iteration 3 RMS(Cart)= 0.00783384 RMS(Int)= 0.00216940 Iteration 4 RMS(Cart)= 0.00010764 RMS(Int)= 0.00184556 Iteration 5 RMS(Cart)= 0.00000974 RMS(Int)= 0.00184549 Iteration 6 RMS(Cart)= 0.00000006 RMS(Int)= 0.00184549 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26816 0.00159 0.00000 0.00418 0.00418 2.27233 R2 2.26237 0.00088 0.00000 0.00005 0.00005 2.26242 R3 2.55553 0.00081 0.00000 0.00546 0.00641 2.56194 R4 2.87535 -0.00077 0.00000 -0.00592 -0.00632 2.86903 R5 2.83759 0.00023 0.00000 0.00367 0.00469 2.84229 R6 2.62613 -0.00494 0.00000 -0.02035 -0.02071 2.60541 R7 2.85076 0.00141 0.00000 0.01053 0.01089 2.86166 R8 2.56683 -0.00064 0.00000 0.00860 0.00846 2.57529 R9 2.02921 -0.00031 0.00000 0.00003 0.00003 2.02924 R10 2.03463 0.00278 0.00000 0.01660 0.01679 2.05142 R11 2.91772 -0.00110 0.00000 -0.00633 -0.00629 2.91142 R12 2.92038 -0.00174 0.00000 -0.01158 -0.00984 2.91054 R13 4.02148 -0.00102 0.00000 -0.00117 -0.00097 4.02052 R14 2.66564 -0.00620 0.00000 -0.03915 -0.03938 2.62626 R15 2.04842 0.00226 0.00000 -0.00166 0.00440 2.05282 R16 2.83387 0.00073 0.00000 0.00512 0.00419 2.83806 R17 5.04917 0.00273 0.00000 0.12585 0.12648 5.17565 R18 3.24701 -0.00002 0.00000 0.13121 0.12444 3.37145 R19 2.02401 0.00012 0.00000 0.00039 0.00039 2.02440 R20 3.89548 0.00053 0.00000 0.06513 0.06570 3.96118 R21 4.82523 0.00051 0.00000 0.10667 0.10668 4.93191 R22 2.04215 0.00008 0.00000 0.00002 0.00002 2.04217 R23 2.06081 0.00010 0.00000 0.00117 0.00117 2.06198 R24 2.93201 0.00099 0.00000 0.00431 0.00321 2.93522 R25 2.04131 -0.00016 0.00000 -0.00053 -0.00053 2.04078 R26 2.04799 0.00000 0.00000 0.00049 0.00049 2.04848 R27 2.09818 -0.00204 0.00000 0.00698 0.00672 2.10490 R28 2.81772 -0.00139 0.00000 -0.00287 -0.00162 2.81610 R29 1.99435 0.00349 0.00000 -0.00200 -0.00299 1.99136 A1 2.19825 0.00002 0.00000 0.00091 0.00121 2.19947 A2 2.23470 0.00157 0.00000 0.00892 0.00921 2.24392 A3 1.84999 -0.00160 0.00000 -0.00957 -0.01024 1.83975 A4 2.05317 -0.00013 0.00000 -0.00616 -0.00578 2.04739 A5 2.43450 -0.00022 0.00000 -0.00173 -0.00133 2.43317 A6 1.79234 0.00036 0.00000 0.00737 0.00655 1.79888 A7 1.94137 -0.00012 0.00000 0.00228 0.00284 1.94421 A8 2.09224 0.00102 0.00000 0.01330 0.01300 2.10524 A9 2.08621 -0.00013 0.00000 -0.00594 -0.00597 2.08024 A10 2.09668 -0.00090 0.00000 -0.01065 -0.01068 2.08600 A11 1.95191 0.00022 0.00000 0.00119 0.00141 1.95332 A12 1.88986 -0.00050 0.00000 -0.00031 -0.00130 1.88857 A13 1.77585 -0.00035 0.00000 -0.02468 -0.02516 1.75069 A14 1.37346 0.00015 0.00000 -0.05842 -0.05715 1.31630 A15 1.92660 -0.00003 0.00000 -0.00757 -0.00796 1.91865 A16 1.90697 -0.00033 0.00000 0.01523 0.01541 1.92238 A17 2.00857 0.00098 0.00000 0.01506 0.01636 2.02493 A18 2.47867 0.00031 0.00000 -0.01559 -0.01854 2.46013 A19 2.10811 -0.00086 0.00000 0.00933 0.00761 2.11571 A20 2.10462 0.00119 0.00000 0.01648 0.01599 2.12061 A21 1.65503 0.00048 0.00000 -0.01152 -0.01161 1.64342 A22 1.78749 0.00078 0.00000 -0.02974 -0.03210 1.75539 A23 2.05755 -0.00023 0.00000 -0.01171 -0.01327 2.04427 A24 1.81377 0.00009 0.00000 -0.03005 -0.03293 1.78084 A25 1.38848 -0.00092 0.00000 -0.03963 -0.03728 1.35119 A26 1.46502 -0.00091 0.00000 -0.02673 -0.02693 1.43809 A27 2.07391 -0.00045 0.00000 -0.00147 -0.00193 2.07198 A28 2.11500 0.00037 0.00000 -0.00610 -0.00615 2.10885 A29 2.08876 0.00007 0.00000 0.00512 0.00525 2.09401 A30 1.90554 -0.00027 0.00000 -0.00499 -0.00452 1.90102 A31 1.84543 -0.00028 0.00000 -0.00162 -0.00204 1.84339 A32 1.98138 0.00012 0.00000 0.00525 0.00507 1.98646 A33 1.87498 0.00005 0.00000 0.00132 0.00132 1.87630 A34 1.91629 0.00055 0.00000 0.01020 0.00953 1.92582 A35 1.93620 -0.00022 0.00000 -0.01084 -0.01004 1.92616 A36 1.97462 -0.00102 0.00000 -0.00155 -0.00187 1.97274 A37 1.90705 -0.00010 0.00000 0.00686 0.00652 1.91357 A38 1.88110 0.00075 0.00000 -0.00227 -0.00173 1.87937 A39 1.90539 0.00089 0.00000 -0.00089 -0.00113 1.90426 A40 1.90709 -0.00025 0.00000 0.00063 0.00107 1.90817 A41 1.88659 -0.00025 0.00000 -0.00290 -0.00295 1.88364 A42 2.09093 -0.00144 0.00000 -0.00886 -0.00921 2.08172 A43 1.80245 0.00032 0.00000 0.03158 0.03239 1.83484 A44 1.73582 0.00080 0.00000 0.01685 0.01697 1.75280 A45 1.83847 0.00132 0.00000 0.00263 0.00186 1.84033 A46 2.03461 -0.00016 0.00000 -0.00303 -0.00304 2.03156 A47 3.53827 0.00111 0.00000 0.04843 0.04936 3.58763 A48 2.01054 -0.00066 0.00000 -0.02702 -0.02633 1.98421 A49 0.77586 -0.00069 0.00000 -0.00431 -0.00357 0.77230 A50 0.99079 -0.00033 0.00000 -0.03479 -0.03401 0.95678 A51 2.70919 -0.00006 0.00000 0.01147 0.00993 2.71912 A52 1.92760 0.00068 0.00000 -0.00656 -0.00612 1.92148 A53 2.36202 -0.00030 0.00000 0.00545 0.01184 2.37386 A54 1.61521 -0.00060 0.00000 -0.02395 -0.02531 1.58990 A55 0.34857 0.00025 0.00000 0.00611 -0.00180 0.34677 A56 4.28962 0.00038 0.00000 -0.00111 0.00572 4.29534 A57 2.79760 0.00012 0.00000 -0.12561 -0.12505 2.67255 A58 2.58167 -0.00077 0.00000 -0.00083 0.01104 2.59271 A59 3.08709 -0.00040 0.00000 0.04420 0.04453 3.13162 D1 -2.82164 -0.00026 0.00000 -0.01394 -0.01347 -2.83511 D2 0.34173 -0.00026 0.00000 -0.02592 -0.02554 0.31619 D3 0.41107 0.00097 0.00000 0.00349 0.00355 0.41462 D4 -1.62456 -0.00017 0.00000 -0.01895 -0.01840 -1.64295 D5 2.64809 0.00049 0.00000 0.00807 0.00793 2.65602 D6 -2.75291 0.00094 0.00000 0.01566 0.01589 -2.73702 D7 1.49465 -0.00020 0.00000 -0.00678 -0.00606 1.48859 D8 -0.51589 0.00046 0.00000 0.02024 0.02027 -0.49562 D9 3.06983 -0.00004 0.00000 0.01192 0.01167 3.08150 D10 -0.00266 -0.00014 0.00000 0.01764 0.01752 0.01485 D11 0.14110 -0.00013 0.00000 0.13526 0.13493 0.27604 D12 2.88181 0.00000 0.00000 0.00649 0.00686 2.88867 D13 0.08421 -0.00013 0.00000 0.13210 0.13190 0.21611 D14 -3.09478 0.00003 0.00000 0.12733 0.12679 -2.96799 D15 -0.35408 0.00015 0.00000 -0.00145 -0.00129 -0.35536 D16 3.13151 0.00003 0.00000 0.12417 0.12376 -3.02792 D17 2.95309 -0.00014 0.00000 -0.02928 -0.02963 2.92346 D18 0.82653 0.00010 0.00000 -0.02034 -0.01970 0.80682 D19 -1.29665 -0.00061 0.00000 -0.02470 -0.02498 -1.32163 D20 -1.63969 -0.00022 0.00000 0.01246 0.01358 -1.62611 D21 -0.32432 -0.00030 0.00000 -0.05772 -0.05836 -0.38268 D22 -2.45088 -0.00007 0.00000 -0.04879 -0.04843 -2.49932 D23 1.70912 -0.00078 0.00000 -0.05314 -0.05371 1.65541 D24 1.36609 -0.00039 0.00000 -0.01598 -0.01515 1.35094 D25 -0.14760 -0.00009 0.00000 -0.00481 -0.00458 -0.15218 D26 2.88098 -0.00024 0.00000 -0.02940 -0.03006 2.85092 D27 3.13063 0.00002 0.00000 0.02343 0.02386 -3.12869 D28 -0.12397 -0.00013 0.00000 -0.00117 -0.00162 -0.12559 D29 -0.87971 0.00108 0.00000 0.01437 0.01289 -0.86682 D30 -3.00634 0.00070 0.00000 0.01162 0.01091 -2.99542 D31 1.23079 0.00064 0.00000 0.01262 0.01187 1.24266 D32 -3.02174 0.00115 0.00000 0.01788 0.01697 -3.00477 D33 1.13482 0.00077 0.00000 0.01514 0.01499 1.14981 D34 -0.91124 0.00071 0.00000 0.01614 0.01595 -0.89529 D35 1.09323 0.00087 0.00000 -0.00796 -0.01006 1.08317 D36 -1.03339 0.00049 0.00000 -0.01071 -0.01204 -1.04543 D37 -3.07945 0.00043 0.00000 -0.00971 -0.01108 -3.09054 D38 0.77878 0.00081 0.00000 -0.09138 -0.08999 0.68879 D39 -1.34785 0.00043 0.00000 -0.09413 -0.09197 -1.43982 D40 2.88928 0.00037 0.00000 -0.09313 -0.09101 2.79827 D41 -2.73170 -0.00059 0.00000 0.06535 0.06445 -2.66726 D42 -0.71484 0.00000 0.00000 0.10296 0.10230 -0.61253 D43 1.45921 -0.00030 0.00000 0.05156 0.05082 1.51003 D44 -0.66581 -0.00065 0.00000 0.06060 0.05957 -0.60624 D45 1.35106 -0.00006 0.00000 0.09821 0.09742 1.44848 D46 -2.75809 -0.00036 0.00000 0.04681 0.04594 -2.71214 D47 1.51269 -0.00023 0.00000 0.07419 0.07442 1.58711 D48 -2.75363 0.00036 0.00000 0.11179 0.11228 -2.64135 D49 -0.57959 0.00006 0.00000 0.06040 0.06080 -0.51879 D50 2.42812 -0.00004 0.00000 0.08812 0.08922 2.51734 D51 0.59045 0.00054 0.00000 0.16523 0.16310 0.75356 D52 2.82022 -0.00037 0.00000 -0.05079 -0.05361 2.76661 D53 -0.21010 -0.00024 0.00000 -0.02584 -0.02760 -0.23770 D54 -0.49694 0.00026 0.00000 0.04312 0.04245 -0.45450 D55 2.75592 0.00039 0.00000 0.06807 0.06846 2.82438 D56 0.91168 -0.00054 0.00000 -0.00984 -0.00859 0.90310 D57 -2.11863 -0.00041 0.00000 0.01511 0.01742 -2.10121 D58 1.07840 -0.00009 0.00000 -0.00243 -0.00555 1.07285 D59 -1.95192 0.00004 0.00000 0.02252 0.02046 -1.93146 D60 2.51369 0.00056 0.00000 -0.03714 -0.03800 2.47569 D61 -1.75701 0.00035 0.00000 -0.03882 -0.03966 -1.79666 D62 0.36950 -0.00004 0.00000 -0.05027 -0.05052 0.31898 D63 -0.79850 0.00111 0.00000 0.05608 0.05620 -0.74230 D64 1.21399 0.00089 0.00000 0.05440 0.05455 1.26853 D65 -2.94269 0.00050 0.00000 0.04295 0.04368 -2.89901 D66 0.95249 0.00077 0.00000 0.00305 0.00202 0.95451 D67 2.96498 0.00056 0.00000 0.00137 0.00037 2.96534 D68 -1.19170 0.00017 0.00000 -0.01009 -0.01050 -1.20220 D69 0.75337 0.00018 0.00000 0.01286 0.01573 0.76910 D70 2.76585 -0.00003 0.00000 0.01118 0.01408 2.77993 D71 -1.39082 -0.00042 0.00000 -0.00028 0.00321 -1.38761 D72 2.14150 -0.00003 0.00000 -0.09538 -0.09686 2.04464 D73 -0.62537 -0.00026 0.00000 0.02466 0.02225 -0.60312 D74 2.25880 -0.00009 0.00000 -0.09147 -0.09148 2.16732 D75 -0.01181 0.00069 0.00000 -0.09330 -0.09301 -0.10482 D76 -2.77868 0.00046 0.00000 0.02675 0.02610 -2.75258 D77 0.10549 0.00064 0.00000 -0.08939 -0.08763 0.01786 D78 -2.04304 0.00111 0.00000 -0.07635 -0.07721 -2.12024 D79 1.47328 0.00088 0.00000 0.04370 0.04191 1.51519 D80 -1.92573 0.00106 0.00000 -0.07244 -0.07182 -1.99756 D81 -0.90789 -0.00026 0.00000 -0.08916 -0.08823 -0.99613 D82 1.18716 0.00079 0.00000 -0.07758 -0.07574 1.11142 D83 0.33876 0.00040 0.00000 0.02866 0.02963 0.36839 D84 2.46632 0.00023 0.00000 0.03575 0.03589 2.50221 D85 -1.75695 0.00029 0.00000 0.03211 0.03229 -1.72466 D86 -1.79950 0.00025 0.00000 0.02384 0.02470 -1.77480 D87 0.32806 0.00008 0.00000 0.03093 0.03097 0.35902 D88 2.38797 0.00014 0.00000 0.02728 0.02737 2.41534 D89 2.41391 -0.00003 0.00000 0.02246 0.02332 2.43723 D90 -1.74172 -0.00020 0.00000 0.02955 0.02959 -1.71214 D91 0.31820 -0.00014 0.00000 0.02591 0.02599 0.34418 D92 2.20705 -0.00084 0.00000 0.00739 0.00750 2.21454 D93 1.72404 -0.00167 0.00000 -0.00596 -0.00356 1.72048 D94 0.54085 0.00026 0.00000 -0.00773 -0.00754 0.53331 D95 -2.76518 0.00029 0.00000 -0.05385 -0.05156 -2.81674 D96 2.81484 -0.00107 0.00000 -0.00768 -0.00782 2.80702 D97 -0.49118 -0.00104 0.00000 -0.05380 -0.05185 -0.54303 D98 -2.64261 0.00078 0.00000 -0.04239 -0.04329 -2.68590 D99 -2.86975 0.00024 0.00000 -0.03447 -0.03887 -2.90862 D100 2.54717 -0.00036 0.00000 -0.02164 -0.02146 2.52571 D101 2.29039 -0.00062 0.00000 -0.03000 -0.02851 2.26189 D102 -0.90151 -0.00045 0.00000 -0.04401 -0.04568 -0.94719 D103 -1.34695 -0.00109 0.00000 -0.03805 -0.04344 -1.39039 D104 -1.01340 -0.00008 0.00000 -0.04497 -0.04634 -1.05974 D105 -1.45884 -0.00072 0.00000 -0.03900 -0.04410 -1.50294 D106 3.07177 0.00004 0.00000 -0.00097 -0.00249 3.06928 D107 1.66462 0.00239 0.00000 0.26596 0.26642 1.93104 Item Value Threshold Converged? Maximum Force 0.006202 0.000450 NO RMS Force 0.000957 0.000300 NO Maximum Displacement 0.204213 0.001800 NO RMS Displacement 0.033194 0.001200 NO Predicted change in Energy=-1.212581D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.412242 1.269478 -0.676708 2 8 0 0.697311 5.636082 -0.220685 3 6 0 0.839626 4.484877 -0.517023 4 6 0 0.385635 2.167244 -0.618964 5 8 0 -0.151156 3.571495 -0.665537 6 6 0 4.424747 3.733570 -1.283277 7 6 0 3.455795 4.266482 -0.248717 8 6 0 4.364892 1.607967 -0.240786 9 6 0 4.769862 2.415278 -1.297042 10 1 0 4.720646 4.366497 -2.098723 11 1 0 5.230702 1.977405 -2.159311 12 1 0 4.300906 0.528975 -0.349136 13 1 0 3.446037 5.351714 -0.223763 14 6 0 4.095362 2.176464 1.122913 15 1 0 3.242362 1.669879 1.551411 16 1 0 4.967270 1.918746 1.726214 17 6 0 3.869498 3.713197 1.128366 18 1 0 3.112969 3.956694 1.859552 19 1 0 4.787766 4.209796 1.420346 20 6 0 2.126175 3.737037 -0.817914 21 1 0 2.237763 3.784346 -1.925166 22 6 0 1.736058 2.356305 -0.415257 23 1 0 2.591881 1.742110 -0.387164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.528388 0.000000 3 C 3.454195 1.197223 0.000000 4 C 1.202467 3.505511 2.363879 0.000000 5 O 2.316802 2.276029 1.355719 1.504073 0.000000 6 C 5.462247 4.317689 3.742285 4.382820 4.620256 7 C 4.911916 3.079907 2.638944 3.737614 3.696869 8 C 4.808910 5.447685 4.558555 4.036124 4.942727 9 C 5.343396 5.302622 4.509815 4.443282 5.094317 10 H 6.161185 4.618019 4.192625 5.081212 5.140089 11 H 5.877252 6.139693 5.316585 5.087571 5.808346 12 H 4.782197 6.251795 5.259069 4.252772 5.401657 13 H 5.635258 2.763399 2.762388 4.434309 4.037839 14 C 4.937586 5.031994 4.314856 4.098328 4.814310 15 H 4.298950 5.034717 4.239785 3.621986 4.477384 16 H 5.927456 5.986782 5.352998 5.152959 5.886454 17 C 5.250082 3.947176 3.533118 4.192903 4.404978 18 H 5.106942 3.603212 3.330943 4.096770 4.144752 19 H 6.331129 4.632397 4.406459 5.263987 5.399193 20 C 3.542930 2.450451 1.518226 2.352299 2.288419 21 H 3.860795 2.950793 2.104376 2.784162 2.709042 22 C 2.421724 3.445837 2.311876 1.378725 2.258519 23 H 3.054828 4.333605 3.257305 2.258759 3.308836 6 7 8 9 10 6 C 0.000000 7 C 1.514324 0.000000 8 C 2.368239 2.809666 0.000000 9 C 1.362786 2.500542 1.389759 0.000000 10 H 1.073827 2.243295 3.344844 2.110064 0.000000 11 H 2.121583 3.469948 2.137019 1.071268 2.443684 12 H 3.340267 3.833178 1.086305 2.162542 4.238374 13 H 2.167679 1.085563 3.854896 3.395158 2.471994 14 C 2.884930 2.580424 1.501835 2.523522 3.945397 15 H 3.700311 3.166758 2.115626 3.317011 4.772897 16 H 3.555974 3.420055 2.080512 3.070113 4.547796 17 C 2.474821 1.540660 2.559685 2.894452 3.400787 18 H 3.412905 2.158309 3.390465 3.883986 4.291911 19 H 2.769142 2.136149 3.115717 3.256502 3.523195 20 C 2.345209 1.540190 3.142908 2.994277 2.961076 21 H 2.279802 2.127566 3.478281 2.946254 2.556116 22 C 3.143145 2.575656 2.738835 3.159903 3.972744 23 H 2.851022 2.671697 1.784093 2.454513 3.787939 11 12 13 14 15 11 H 0.000000 12 H 2.497840 0.000000 13 H 4.279876 4.899524 0.000000 14 C 3.478738 2.218873 3.509611 0.000000 15 H 4.221081 2.456472 4.092509 1.080670 0.000000 16 H 3.894887 2.585069 4.231055 1.091153 1.751513 17 C 3.959126 3.536721 2.166174 1.553252 2.178856 18 H 4.955163 4.247206 2.529272 2.162626 2.311107 19 H 4.241899 4.112972 2.409835 2.168485 2.976009 20 C 3.812314 3.903956 2.168463 3.174885 3.336572 21 H 3.503932 4.163876 2.609854 3.914938 4.191273 22 C 3.924006 3.149912 3.454443 2.822166 2.570586 23 H 3.187357 2.096165 3.712886 2.174730 2.046073 16 17 18 19 20 16 H 0.000000 17 C 2.186911 0.000000 18 H 2.758522 1.079935 0.000000 19 H 2.318337 1.084010 1.749831 0.000000 20 C 4.224996 2.612996 2.861964 3.509612 0.000000 21 H 4.925773 3.462900 3.888416 4.227998 1.113865 22 C 3.901036 2.962346 3.103528 4.014696 1.490217 23 H 3.184342 2.795410 3.197444 3.765431 2.093361 21 22 23 21 H 0.000000 22 C 2.137951 0.000000 23 H 2.581003 1.053782 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.511181 2.229995 0.006533 2 8 0 -1.924488 -2.253888 -0.231951 3 6 0 -1.667316 -1.119246 0.050526 4 6 0 -1.831739 1.238907 0.051573 5 8 0 -2.544124 -0.085541 0.075668 6 6 0 1.891041 -0.790315 1.161652 7 6 0 0.969039 -1.236043 0.046119 8 6 0 2.204053 1.287531 0.069344 9 6 0 2.397398 0.474775 1.179964 10 1 0 2.022554 -1.425293 2.017581 11 1 0 2.822806 0.882944 2.074414 12 1 0 2.266967 2.369338 0.145455 13 1 0 0.824330 -2.311917 0.045549 14 6 0 2.000319 0.708143 -1.301172 15 1 0 1.264796 1.300668 -1.826309 16 1 0 2.953017 0.834151 -1.817990 17 6 0 1.583164 -0.788026 -1.293942 18 1 0 0.877621 -0.962140 -2.092787 19 1 0 2.455354 -1.404602 -1.478869 20 6 0 -0.332316 -0.526035 0.463910 21 1 0 -0.337255 -0.546987 1.577567 22 6 0 -0.502719 0.876999 -0.008534 23 1 0 0.422613 1.379162 0.036747 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2910863 0.6860296 0.5459740 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 797.0971425837 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 4.20D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\final project\Dielsalder_react_prod_ENDO_Qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999935 -0.009399 0.002798 0.005749 Ang= -1.30 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.512266468 A.U. after 15 cycles NFock= 15 Conv=0.71D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000107464 0.000070853 -0.001099580 2 8 0.000467262 0.000691016 -0.000854222 3 6 -0.002257216 -0.004575506 0.000539769 4 6 -0.004649571 -0.001409541 0.005397255 5 8 0.000800625 0.002954660 0.000465020 6 6 -0.001007362 0.003320808 0.000013972 7 6 0.002934438 0.001288293 0.001039753 8 6 -0.001984231 -0.000015226 0.005315423 9 6 0.002764137 -0.000781164 -0.001356686 10 1 -0.000354310 0.000163061 -0.000074915 11 1 0.000128895 0.000275769 -0.000080601 12 1 0.008496752 0.007501190 0.000266708 13 1 0.000311293 -0.002842680 -0.002089566 14 6 0.001096433 -0.001365114 -0.000192930 15 1 0.000598748 -0.000175329 0.000369427 16 1 0.000294376 0.000232553 -0.000182866 17 6 -0.001192192 -0.000302478 -0.000182621 18 1 -0.000844246 -0.000769694 -0.000566269 19 1 -0.000381838 0.000140752 0.000575375 20 6 0.001769536 -0.000328409 -0.005357999 21 1 -0.002658702 0.003805488 0.003066103 22 6 0.014886905 0.023455129 -0.004975759 23 1 -0.019327196 -0.031334431 -0.000034790 ------------------------------------------------------------------- Cartesian Forces: Max 0.031334431 RMS 0.006044026 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004100470 RMS 0.000899484 Search for a saddle point. Step number 64 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 63 64 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.08455 0.00037 0.00188 0.00469 0.01086 Eigenvalues --- 0.01374 0.01446 0.01917 0.01992 0.02322 Eigenvalues --- 0.02566 0.02612 0.02919 0.03300 0.03380 Eigenvalues --- 0.03681 0.03895 0.03982 0.04124 0.04265 Eigenvalues --- 0.04477 0.05025 0.05852 0.06151 0.06723 Eigenvalues --- 0.07744 0.07973 0.08080 0.08767 0.10339 Eigenvalues --- 0.11045 0.12090 0.12315 0.12411 0.13229 Eigenvalues --- 0.13865 0.15393 0.16565 0.17672 0.17882 Eigenvalues --- 0.21791 0.22104 0.23157 0.24118 0.24727 Eigenvalues --- 0.25060 0.27071 0.27736 0.28128 0.29402 Eigenvalues --- 0.29650 0.30029 0.30681 0.30862 0.32005 Eigenvalues --- 0.33995 0.34629 0.35599 0.35648 0.44254 Eigenvalues --- 0.55632 0.85542 0.869071000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D77 D78 D106 D72 D11 1 0.33732 -0.25223 -0.23805 -0.23600 0.21221 A59 A23 A19 D74 D14 1 -0.18936 0.18113 -0.17667 0.17261 0.16559 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00112 0.00338 0.00266 -0.08455 2 R2 -0.00155 -0.00630 0.00084 0.00037 3 R3 0.00040 0.02328 -0.00033 0.00188 4 R4 0.01177 -0.00384 -0.00222 0.00469 5 R5 0.02148 -0.03414 0.00009 0.01086 6 R6 -0.00360 0.01075 -0.00042 0.01374 7 R7 0.00438 0.00338 0.00070 0.01446 8 R8 -0.00949 -0.01393 -0.00067 0.01917 9 R9 -0.00149 -0.00097 0.00105 0.01992 10 R10 -0.02981 -0.00368 -0.00074 0.02322 11 R11 0.00841 0.00680 0.00017 0.02566 12 R12 -0.13821 -0.02102 0.00060 0.02612 13 R13 -0.19274 -0.02621 0.00071 0.02919 14 R14 -0.02481 0.03779 0.00148 0.03300 15 R15 -0.02556 0.00748 0.00237 0.03380 16 R16 -0.03596 0.00008 0.00018 0.03681 17 R17 -0.11813 -0.09513 -0.00074 0.03895 18 R18 -0.11863 -0.10657 0.00004 0.03982 19 R19 -0.00169 0.00045 -0.00011 0.04124 20 R20 -0.18510 -0.02094 -0.00060 0.04265 21 R21 -0.05448 0.00392 -0.00072 0.04477 22 R22 -0.00297 0.00550 -0.00045 0.05025 23 R23 -0.00217 -0.00507 0.00039 0.05852 24 R24 -0.02149 -0.00092 -0.00101 0.06151 25 R25 -0.00303 0.00047 -0.00046 0.06723 26 R26 -0.00273 0.00071 0.00013 0.07744 27 R27 0.05918 -0.01993 0.00066 0.07973 28 R28 -0.00670 0.00923 0.00060 0.08080 29 R29 0.02227 0.07053 -0.00157 0.08767 30 A1 0.00354 -0.00777 0.00635 0.10339 31 A2 -0.00942 0.02831 0.00078 0.11045 32 A3 0.00625 -0.02071 0.00006 0.12090 33 A4 0.00411 0.01033 -0.00093 0.12315 34 A5 0.00287 -0.02068 -0.00137 0.12411 35 A6 -0.00373 0.00684 0.00143 0.13229 36 A7 -0.00458 0.00558 -0.00037 0.13865 37 A8 0.00075 -0.01647 0.00072 0.15393 38 A9 0.00334 0.00716 -0.00219 0.16565 39 A10 -0.00513 0.01351 -0.00168 0.17672 40 A11 -0.02093 0.01972 0.00321 0.17882 41 A12 -0.01031 -0.01324 -0.00281 0.21791 42 A13 0.13097 -0.00359 -0.00072 0.22104 43 A14 0.06893 -0.01306 -0.00120 0.23157 44 A15 0.01034 -0.01381 0.00023 0.24118 45 A16 0.06236 -0.01057 0.00096 0.24727 46 A17 -0.16633 0.02398 0.00263 0.25060 47 A18 -0.12418 0.00422 0.00267 0.27071 48 A19 0.01005 -0.17667 0.00172 0.27736 49 A20 0.04720 -0.01176 0.00276 0.28128 50 A21 0.11750 0.01027 -0.00166 0.29402 51 A22 0.14296 0.06055 0.00040 0.29650 52 A23 -0.05550 0.18113 0.00041 0.30029 53 A24 -0.02212 0.07601 -0.00028 0.30681 54 A25 -0.12471 0.03815 -0.00131 0.30862 55 A26 -0.13810 0.02677 0.00058 0.32005 56 A27 -0.01753 0.00224 0.00339 0.33995 57 A28 0.00622 0.00595 0.00002 0.34629 58 A29 0.00928 -0.00545 0.00041 0.35599 59 A30 0.02641 -0.00269 -0.00009 0.35648 60 A31 -0.01025 0.01609 0.00188 0.44254 61 A32 -0.02748 -0.01206 0.00255 0.55632 62 A33 -0.00492 0.00013 -0.00045 0.85542 63 A34 -0.00215 -0.01413 0.00048 0.86907 64 A35 0.01930 0.01442 0.000001000.00000 65 A36 0.00712 -0.00662 0.000001000.00000 66 A37 -0.01810 0.01166 0.000001000.00000 67 A38 0.01494 -0.00823 0.000001000.00000 68 A39 -0.00191 0.00879 0.000001000.00000 69 A40 -0.00271 -0.00615 0.000001000.00000 70 A41 0.00062 0.00054 0.000001000.00000 71 A42 0.08055 0.01079 0.000001000.00000 72 A43 -0.01517 -0.00056 0.000001000.00000 73 A44 -0.00221 0.00216 0.000001000.00000 74 A45 -0.07885 0.00423 0.000001000.00000 75 A46 0.06251 0.02786 0.000001000.00000 76 A47 -0.01738 0.00159 0.000001000.00000 77 A48 -0.07077 -0.05787 0.000001000.00000 78 A49 0.02166 -0.00182 0.000001000.00000 79 A50 0.00057 -0.02072 0.000001000.00000 80 A51 -0.03709 -0.00728 0.000001000.00000 81 A52 0.01570 -0.03113 0.000001000.00000 82 A53 -0.04612 -0.04215 0.000001000.00000 83 A54 -0.02410 -0.00805 0.000001000.00000 84 A55 0.01549 0.04503 0.000001000.00000 85 A56 -0.03043 -0.07329 0.000001000.00000 86 A57 -0.08740 -0.02750 0.000001000.00000 87 A58 -0.03378 -0.08430 0.000001000.00000 88 A59 -0.03401 -0.18936 0.000001000.00000 89 D1 0.03587 -0.01865 0.000001000.00000 90 D2 -0.00164 -0.00068 0.000001000.00000 91 D3 -0.16195 -0.06688 0.000001000.00000 92 D4 -0.09658 -0.07843 0.000001000.00000 93 D5 -0.02581 -0.02056 0.000001000.00000 94 D6 -0.12306 -0.08576 0.000001000.00000 95 D7 -0.05768 -0.09730 0.000001000.00000 96 D8 0.01309 -0.03944 0.000001000.00000 97 D9 0.02034 0.00689 0.000001000.00000 98 D10 -0.01229 0.04316 0.000001000.00000 99 D11 0.18631 0.21221 0.000001000.00000 100 D12 -0.02671 -0.01895 0.000001000.00000 101 D13 0.06069 0.00855 0.000001000.00000 102 D14 0.23086 0.16559 0.000001000.00000 103 D15 0.01783 -0.06558 0.000001000.00000 104 D16 0.10524 -0.03808 0.000001000.00000 105 D17 -0.02338 0.02314 0.000001000.00000 106 D18 -0.01620 0.03684 0.000001000.00000 107 D19 0.11099 0.01703 0.000001000.00000 108 D20 0.10045 0.03482 0.000001000.00000 109 D21 -0.03114 0.05375 0.000001000.00000 110 D22 -0.02396 0.06746 0.000001000.00000 111 D23 0.10323 0.04764 0.000001000.00000 112 D24 0.09269 0.06543 0.000001000.00000 113 D25 0.00816 0.01071 0.000001000.00000 114 D26 -0.00789 0.03284 0.000001000.00000 115 D27 0.01515 -0.01940 0.000001000.00000 116 D28 -0.00090 0.00273 0.000001000.00000 117 D29 -0.02409 -0.06319 0.000001000.00000 118 D30 -0.01342 -0.07838 0.000001000.00000 119 D31 -0.01280 -0.08069 0.000001000.00000 120 D32 0.00186 -0.07044 0.000001000.00000 121 D33 0.01253 -0.08563 0.000001000.00000 122 D34 0.01316 -0.08794 0.000001000.00000 123 D35 0.04038 -0.06319 0.000001000.00000 124 D36 0.05105 -0.07838 0.000001000.00000 125 D37 0.05167 -0.08069 0.000001000.00000 126 D38 0.03622 -0.09926 0.000001000.00000 127 D39 0.04689 -0.11445 0.000001000.00000 128 D40 0.04752 -0.11676 0.000001000.00000 129 D41 0.06477 0.03016 0.000001000.00000 130 D42 0.03258 0.03927 0.000001000.00000 131 D43 -0.06438 -0.00916 0.000001000.00000 132 D44 0.13317 0.04653 0.000001000.00000 133 D45 0.10099 0.05564 0.000001000.00000 134 D46 0.00402 0.00720 0.000001000.00000 135 D47 0.06785 0.03767 0.000001000.00000 136 D48 0.03567 0.04678 0.000001000.00000 137 D49 -0.06130 -0.00165 0.000001000.00000 138 D50 0.06348 0.03734 0.000001000.00000 139 D51 -0.00624 0.07421 0.000001000.00000 140 D52 -0.01657 0.06300 0.000001000.00000 141 D53 -0.00045 0.04015 0.000001000.00000 142 D54 0.00772 -0.04082 0.000001000.00000 143 D55 0.02385 -0.06368 0.000001000.00000 144 D56 -0.06964 0.01094 0.000001000.00000 145 D57 -0.05351 -0.01192 0.000001000.00000 146 D58 -0.06165 0.02563 0.000001000.00000 147 D59 -0.04553 0.00278 0.000001000.00000 148 D60 -0.04128 -0.01384 0.000001000.00000 149 D61 -0.03979 -0.00674 0.000001000.00000 150 D62 -0.03914 0.01507 0.000001000.00000 151 D63 -0.01530 -0.12888 0.000001000.00000 152 D64 -0.01381 -0.12177 0.000001000.00000 153 D65 -0.01315 -0.09997 0.000001000.00000 154 D66 -0.09241 -0.05298 0.000001000.00000 155 D67 -0.09091 -0.04587 0.000001000.00000 156 D68 -0.09026 -0.02407 0.000001000.00000 157 D69 -0.12381 -0.10159 0.000001000.00000 158 D70 -0.12231 -0.09449 0.000001000.00000 159 D71 -0.12166 -0.07268 0.000001000.00000 160 D72 -0.15666 -0.23600 0.000001000.00000 161 D73 0.03619 -0.01706 0.000001000.00000 162 D74 0.10214 0.17261 0.000001000.00000 163 D75 -0.19768 -0.07129 0.000001000.00000 164 D76 -0.00483 0.14766 0.000001000.00000 165 D77 0.06111 0.33732 0.000001000.00000 166 D78 -0.12740 -0.25223 0.000001000.00000 167 D79 0.06545 -0.03329 0.000001000.00000 168 D80 0.13140 0.15637 0.000001000.00000 169 D81 0.07908 0.16469 0.000001000.00000 170 D82 0.10178 0.15373 0.000001000.00000 171 D83 0.05258 0.03108 0.000001000.00000 172 D84 0.03284 0.04786 0.000001000.00000 173 D85 0.03092 0.05006 0.000001000.00000 174 D86 0.03950 0.05415 0.000001000.00000 175 D87 0.01977 0.07093 0.000001000.00000 176 D88 0.01784 0.07313 0.000001000.00000 177 D89 0.03486 0.05380 0.000001000.00000 178 D90 0.01512 0.07059 0.000001000.00000 179 D91 0.01320 0.07279 0.000001000.00000 180 D92 0.04309 0.01464 0.000001000.00000 181 D93 0.05082 0.00240 0.000001000.00000 182 D94 -0.01962 0.06848 0.000001000.00000 183 D95 -0.11406 -0.01857 0.000001000.00000 184 D96 0.12451 0.10265 0.000001000.00000 185 D97 0.03007 0.01561 0.000001000.00000 186 D98 -0.14757 -0.04415 0.000001000.00000 187 D99 -0.15595 -0.15667 0.000001000.00000 188 D100 0.04432 0.04968 0.000001000.00000 189 D101 0.04469 0.04120 0.000001000.00000 190 D102 -0.02962 0.00453 0.000001000.00000 191 D103 -0.04240 -0.04404 0.000001000.00000 192 D104 -0.02830 -0.00782 0.000001000.00000 193 D105 -0.04108 -0.05639 0.000001000.00000 194 D106 -0.15455 -0.23805 0.000001000.00000 195 D107 -0.26217 0.00977 0.000001000.00000 RFO step: Lambda0=8.360487893D-05 Lambda=-2.22996526D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02032252 RMS(Int)= 0.01269004 Iteration 2 RMS(Cart)= 0.00086650 RMS(Int)= 0.00151667 Iteration 3 RMS(Cart)= 0.00009035 RMS(Int)= 0.00097038 Iteration 4 RMS(Cart)= 0.00000759 RMS(Int)= 0.00097031 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00097031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27233 -0.00007 0.00000 -0.00308 -0.00308 2.26925 R2 2.26242 0.00040 0.00000 0.00179 0.00179 2.26422 R3 2.56194 -0.00224 0.00000 -0.01166 -0.01207 2.54986 R4 2.86903 -0.00032 0.00000 0.00497 0.00517 2.87420 R5 2.84229 0.00085 0.00000 -0.00005 -0.00039 2.84190 R6 2.60541 0.00410 0.00000 0.01848 0.01871 2.62412 R7 2.86166 -0.00071 0.00000 -0.00530 -0.00547 2.85619 R8 2.57529 0.00287 0.00000 -0.00145 -0.00167 2.57362 R9 2.02924 0.00006 0.00000 -0.00024 -0.00024 2.02900 R10 2.05142 -0.00190 0.00000 -0.01317 -0.01295 2.03847 R11 2.91142 0.00036 0.00000 0.00306 0.00283 2.91426 R12 2.91054 0.00087 0.00000 0.00118 -0.00053 2.91001 R13 4.02052 0.00052 0.00000 0.00941 0.00916 4.02968 R14 2.62626 0.00324 0.00000 0.02494 0.02483 2.65110 R15 2.05282 0.00139 0.00000 0.00811 0.00528 2.05810 R16 2.83806 -0.00143 0.00000 -0.00597 -0.00555 2.83250 R17 5.17565 0.00213 0.00000 -0.08121 -0.08133 5.09432 R18 3.37145 -0.00013 0.00000 -0.08708 -0.08378 3.28766 R19 2.02440 0.00001 0.00000 -0.00030 -0.00030 2.02411 R20 3.96118 0.00105 0.00000 -0.02649 -0.02683 3.93435 R21 4.93191 -0.00144 0.00000 -0.06570 -0.06579 4.86612 R22 2.04217 -0.00024 0.00000 -0.00089 -0.00089 2.04128 R23 2.06198 0.00008 0.00000 -0.00025 -0.00025 2.06173 R24 2.93522 -0.00009 0.00000 -0.00017 0.00031 2.93553 R25 2.04078 0.00003 0.00000 -0.00023 -0.00023 2.04055 R26 2.04848 -0.00010 0.00000 -0.00060 -0.00060 2.04788 R27 2.10490 -0.00150 0.00000 -0.01769 -0.01584 2.08906 R28 2.81610 0.00092 0.00000 0.00365 0.00286 2.81896 R29 1.99136 0.00316 0.00000 0.01741 0.01813 2.00949 A1 2.19947 -0.00015 0.00000 -0.00004 -0.00022 2.19924 A2 2.24392 -0.00152 0.00000 -0.01074 -0.01092 2.23299 A3 1.83975 0.00167 0.00000 0.01061 0.01082 1.85058 A4 2.04739 0.00001 0.00000 0.00219 0.00204 2.04944 A5 2.43317 0.00036 0.00000 0.00362 0.00347 2.43663 A6 1.79888 -0.00037 0.00000 -0.00568 -0.00536 1.79352 A7 1.94421 -0.00012 0.00000 -0.00349 -0.00393 1.94028 A8 2.10524 -0.00031 0.00000 -0.00700 -0.00681 2.09843 A9 2.08024 -0.00017 0.00000 0.00259 0.00246 2.08270 A10 2.08600 0.00050 0.00000 0.00667 0.00651 2.09251 A11 1.95332 -0.00060 0.00000 -0.00705 -0.00682 1.94650 A12 1.88857 -0.00015 0.00000 0.00454 0.00438 1.89295 A13 1.75069 0.00034 0.00000 0.01544 0.01538 1.76607 A14 1.31630 0.00091 0.00000 0.04071 0.04059 1.35690 A15 1.91865 0.00067 0.00000 0.01235 0.01232 1.93097 A16 1.92238 -0.00019 0.00000 -0.01137 -0.01164 1.91074 A17 2.02493 -0.00016 0.00000 -0.01418 -0.01387 2.01106 A18 2.46013 -0.00046 0.00000 0.00598 0.00437 2.46450 A19 2.11571 -0.00179 0.00000 -0.00751 -0.00746 2.10826 A20 2.12061 0.00000 0.00000 -0.00719 -0.00824 2.11237 A21 1.64342 -0.00035 0.00000 0.01458 0.01418 1.65759 A22 1.75539 0.00027 0.00000 0.02783 0.02880 1.78420 A23 2.04427 0.00178 0.00000 0.00919 0.00715 2.05143 A24 1.78084 0.00083 0.00000 0.03598 0.03716 1.81800 A25 1.35119 0.00012 0.00000 0.02028 0.02005 1.37124 A26 1.43809 0.00006 0.00000 0.01899 0.01954 1.45763 A27 2.07198 -0.00047 0.00000 -0.00269 -0.00247 2.06951 A28 2.10885 -0.00007 0.00000 0.00506 0.00495 2.11380 A29 2.09401 0.00055 0.00000 -0.00067 -0.00085 2.09316 A30 1.90102 -0.00004 0.00000 0.00136 0.00121 1.90222 A31 1.84339 0.00021 0.00000 0.00057 0.00074 1.84413 A32 1.98646 -0.00023 0.00000 -0.00363 -0.00367 1.98279 A33 1.87630 -0.00010 0.00000 0.00003 0.00003 1.87633 A34 1.92582 0.00007 0.00000 -0.00336 -0.00298 1.92284 A35 1.92616 0.00010 0.00000 0.00538 0.00502 1.93118 A36 1.97274 0.00132 0.00000 0.00500 0.00468 1.97742 A37 1.91357 -0.00048 0.00000 -0.00625 -0.00602 1.90755 A38 1.87937 -0.00025 0.00000 0.00163 0.00160 1.88097 A39 1.90426 -0.00046 0.00000 0.00102 0.00118 1.90544 A40 1.90817 -0.00050 0.00000 -0.00548 -0.00544 1.90273 A41 1.88364 0.00035 0.00000 0.00408 0.00403 1.88766 A42 2.08172 0.00020 0.00000 0.00152 0.00080 2.08252 A43 1.83484 -0.00092 0.00000 -0.02539 -0.02493 1.80991 A44 1.75280 -0.00028 0.00000 -0.01568 -0.01568 1.73711 A45 1.84033 0.00057 0.00000 0.01434 0.01440 1.85473 A46 2.03156 -0.00058 0.00000 -0.00721 -0.00739 2.02418 A47 3.58763 -0.00120 0.00000 -0.04107 -0.04061 3.54702 A48 1.98421 0.00074 0.00000 0.02234 0.02270 2.00692 A49 0.77230 0.00001 0.00000 -0.00574 -0.00634 0.76596 A50 0.95678 0.00007 0.00000 0.01551 0.01496 0.97174 A51 2.71912 0.00083 0.00000 -0.00834 -0.00847 2.71065 A52 1.92148 -0.00110 0.00000 0.00010 -0.00014 1.92134 A53 2.37386 0.00040 0.00000 -0.01534 -0.01890 2.35496 A54 1.58990 0.00041 0.00000 0.01597 0.01613 1.60603 A55 0.34677 0.00046 0.00000 0.00706 0.01046 0.35723 A56 4.29534 -0.00070 0.00000 -0.01524 -0.01904 4.27630 A57 2.67255 0.00111 0.00000 0.04564 0.04522 2.71777 A58 2.59271 -0.00106 0.00000 -0.01814 -0.02374 2.56897 A59 3.13162 -0.00197 0.00000 -0.02325 -0.02619 3.10543 D1 -2.83511 -0.00028 0.00000 -0.00088 -0.00081 -2.83592 D2 0.31619 0.00042 0.00000 0.01694 0.01691 0.33310 D3 0.41462 0.00081 0.00000 0.01823 0.01841 0.43303 D4 -1.64295 0.00067 0.00000 0.01848 0.01860 -1.62435 D5 2.65602 -0.00007 0.00000 -0.00386 -0.00410 2.65191 D6 -2.73702 0.00010 0.00000 -0.00011 0.00032 -2.73670 D7 1.48859 -0.00004 0.00000 0.00014 0.00051 1.48910 D8 -0.49562 -0.00078 0.00000 -0.02220 -0.02219 -0.51781 D9 3.08150 0.00007 0.00000 -0.00064 -0.00052 3.08098 D10 0.01485 0.00001 0.00000 -0.00210 -0.00219 0.01266 D11 0.27604 -0.00038 0.00000 -0.06026 -0.06035 0.21568 D12 2.88867 -0.00004 0.00000 -0.01538 -0.01550 2.87317 D13 0.21611 -0.00115 0.00000 -0.06101 -0.06071 0.15540 D14 -2.96799 -0.00035 0.00000 -0.05857 -0.05836 -3.02636 D15 -0.35536 0.00000 0.00000 -0.01369 -0.01351 -0.36887 D16 -3.02792 -0.00111 0.00000 -0.05932 -0.05873 -3.08664 D17 2.92346 -0.00021 0.00000 0.02089 0.02090 2.94436 D18 0.80682 -0.00057 0.00000 0.00687 0.00689 0.81371 D19 -1.32163 -0.00049 0.00000 0.01330 0.01298 -1.30865 D20 -1.62611 -0.00027 0.00000 -0.00758 -0.00720 -1.63331 D21 -0.38268 -0.00003 0.00000 0.03730 0.03734 -0.34534 D22 -2.49932 -0.00039 0.00000 0.02328 0.02333 -2.47599 D23 1.65541 -0.00031 0.00000 0.02971 0.02942 1.68484 D24 1.35094 -0.00009 0.00000 0.00883 0.00924 1.36018 D25 -0.15218 -0.00008 0.00000 0.00457 0.00468 -0.14750 D26 2.85092 0.00001 0.00000 0.01856 0.01879 2.86971 D27 -3.12869 -0.00019 0.00000 -0.01150 -0.01147 -3.14015 D28 -0.12559 -0.00011 0.00000 0.00249 0.00264 -0.12295 D29 -0.86682 -0.00019 0.00000 0.00763 0.00788 -0.85894 D30 -2.99542 -0.00015 0.00000 0.00742 0.00753 -2.98790 D31 1.24266 -0.00016 0.00000 0.00502 0.00509 1.24775 D32 -3.00477 0.00024 0.00000 0.00575 0.00573 -2.99904 D33 1.14981 0.00027 0.00000 0.00553 0.00537 1.15518 D34 -0.89529 0.00026 0.00000 0.00313 0.00293 -0.89236 D35 1.08317 0.00005 0.00000 0.02198 0.02213 1.10530 D36 -1.04543 0.00008 0.00000 0.02177 0.02177 -1.02366 D37 -3.09054 0.00008 0.00000 0.01937 0.01933 -3.07120 D38 0.68879 0.00096 0.00000 0.08091 0.08115 0.76994 D39 -1.43982 0.00099 0.00000 0.08069 0.08079 -1.35903 D40 2.79827 0.00099 0.00000 0.07829 0.07835 2.87662 D41 -2.66726 0.00025 0.00000 -0.04361 -0.04367 -2.71093 D42 -0.61253 -0.00038 0.00000 -0.06445 -0.06435 -0.67688 D43 1.51003 0.00103 0.00000 -0.01522 -0.01476 1.49527 D44 -0.60624 -0.00034 0.00000 -0.04828 -0.04834 -0.65458 D45 1.44848 -0.00096 0.00000 -0.06913 -0.06902 1.37946 D46 -2.71214 0.00045 0.00000 -0.01989 -0.01944 -2.73158 D47 1.58711 0.00029 0.00000 -0.05254 -0.05235 1.53476 D48 -2.64135 -0.00034 0.00000 -0.07338 -0.07303 -2.71438 D49 -0.51879 0.00107 0.00000 -0.02415 -0.02345 -0.54224 D50 2.51734 -0.00018 0.00000 -0.05642 -0.05575 2.46160 D51 0.75356 -0.00104 0.00000 -0.11255 -0.11224 0.64132 D52 2.76661 0.00009 0.00000 0.04732 0.04776 2.81437 D53 -0.23770 0.00006 0.00000 0.03299 0.03335 -0.20435 D54 -0.45450 -0.00014 0.00000 -0.03652 -0.03644 -0.49094 D55 2.82438 -0.00017 0.00000 -0.05086 -0.05085 2.77353 D56 0.90310 -0.00021 0.00000 -0.00337 -0.00409 0.89901 D57 -2.10121 -0.00024 0.00000 -0.01771 -0.01850 -2.11971 D58 1.07285 0.00010 0.00000 0.00165 0.00253 1.07538 D59 -1.93146 0.00006 0.00000 -0.01268 -0.01189 -1.94334 D60 2.47569 0.00027 0.00000 0.04685 0.04702 2.52271 D61 -1.79666 0.00024 0.00000 0.04782 0.04800 -1.74867 D62 0.31898 0.00037 0.00000 0.05274 0.05256 0.37154 D63 -0.74230 -0.00011 0.00000 -0.03440 -0.03515 -0.77744 D64 1.26853 -0.00014 0.00000 -0.03343 -0.03417 1.23437 D65 -2.89901 -0.00001 0.00000 -0.02851 -0.02961 -2.92862 D66 0.95451 0.00062 0.00000 0.01486 0.01585 0.97037 D67 2.96534 0.00059 0.00000 0.01583 0.01683 2.98218 D68 -1.20220 0.00071 0.00000 0.02075 0.02139 -1.18081 D69 0.76910 -0.00008 0.00000 0.00241 0.00145 0.77055 D70 2.77993 -0.00011 0.00000 0.00338 0.00243 2.78236 D71 -1.38761 0.00002 0.00000 0.00830 0.00699 -1.38063 D72 2.04464 0.00036 0.00000 0.04302 0.04352 2.08816 D73 -0.60312 0.00027 0.00000 0.00183 0.00237 -0.60074 D74 2.16732 0.00173 0.00000 0.04413 0.04312 2.21044 D75 -0.10482 0.00216 0.00000 0.03834 0.03747 -0.06735 D76 -2.75258 0.00206 0.00000 -0.00285 -0.00368 -2.75626 D77 0.01786 0.00352 0.00000 0.03944 0.03707 0.05493 D78 -2.12024 0.00043 0.00000 0.03145 0.03156 -2.08868 D79 1.51519 0.00033 0.00000 -0.00974 -0.00959 1.50560 D80 -1.99756 0.00179 0.00000 0.03256 0.03116 -1.96640 D81 -0.99613 0.00169 0.00000 0.03988 0.03848 -0.95765 D82 1.11142 0.00169 0.00000 0.03395 0.03252 1.14394 D83 0.36839 -0.00030 0.00000 -0.04045 -0.04065 0.32773 D84 2.50221 -0.00036 0.00000 -0.04433 -0.04434 2.45787 D85 -1.72466 -0.00049 0.00000 -0.04198 -0.04193 -1.76659 D86 -1.77480 -0.00013 0.00000 -0.03703 -0.03732 -1.81212 D87 0.35902 -0.00019 0.00000 -0.04091 -0.04101 0.31802 D88 2.41534 -0.00032 0.00000 -0.03856 -0.03860 2.37674 D89 2.43723 -0.00012 0.00000 -0.03834 -0.03862 2.39861 D90 -1.71214 -0.00017 0.00000 -0.04222 -0.04230 -1.75444 D91 0.34418 -0.00031 0.00000 -0.03986 -0.03990 0.30428 D92 2.21454 0.00004 0.00000 -0.00432 -0.00501 2.20953 D93 1.72048 0.00043 0.00000 0.00018 0.00035 1.72083 D94 0.53331 -0.00014 0.00000 0.01840 0.01789 0.55120 D95 -2.81674 0.00038 0.00000 0.03065 0.03056 -2.78618 D96 2.80702 -0.00049 0.00000 0.00295 0.00186 2.80888 D97 -0.54303 0.00002 0.00000 0.01520 0.01453 -0.52850 D98 -2.68590 0.00041 0.00000 0.03197 0.03092 -2.65498 D99 -2.90862 -0.00119 0.00000 0.02634 0.02776 -2.88086 D100 2.52571 -0.00028 0.00000 0.01936 0.01826 2.54397 D101 2.26189 -0.00007 0.00000 0.02383 0.02305 2.28493 D102 -0.94719 0.00084 0.00000 0.02979 0.03055 -0.91664 D103 -1.39039 0.00011 0.00000 0.02669 0.03012 -1.36027 D104 -1.05974 0.00097 0.00000 0.03275 0.03340 -1.02634 D105 -1.50294 0.00025 0.00000 0.02965 0.03297 -1.46996 D106 3.06928 -0.00070 0.00000 -0.00084 0.00028 3.06956 D107 1.93104 0.00050 0.00000 0.26052 0.25945 2.19049 Item Value Threshold Converged? Maximum Force 0.004100 0.000450 NO RMS Force 0.000899 0.000300 NO Maximum Displacement 0.107061 0.001800 NO RMS Displacement 0.020234 0.001200 NO Predicted change in Energy=-1.196396D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.406845 1.265767 -0.687317 2 8 0 0.703200 5.618459 -0.167267 3 6 0 0.839706 4.471232 -0.484838 4 6 0 0.387871 2.163651 -0.622182 5 8 0 -0.150485 3.567748 -0.639523 6 6 0 4.442221 3.731393 -1.291607 7 6 0 3.464790 4.267256 -0.270873 8 6 0 4.329553 1.603167 -0.238746 9 6 0 4.771143 2.409827 -1.298193 10 1 0 4.767952 4.367885 -2.092617 11 1 0 5.255358 1.964207 -2.143319 12 1 0 4.297684 0.519168 -0.339060 13 1 0 3.453352 5.345869 -0.261991 14 6 0 4.087865 2.180490 1.123228 15 1 0 3.243852 1.678414 1.573104 16 1 0 4.971514 1.927953 1.711205 17 6 0 3.855610 3.716425 1.115525 18 1 0 3.082093 3.961717 1.827916 19 1 0 4.768187 4.213127 1.423551 20 6 0 2.129677 3.744223 -0.832330 21 1 0 2.196823 3.841000 -1.931522 22 6 0 1.749007 2.359391 -0.429107 23 1 0 2.599737 1.723269 -0.380411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.522011 0.000000 3 C 3.445271 1.198172 0.000000 4 C 1.200838 3.498868 2.355408 0.000000 5 O 2.316705 2.270952 1.349329 1.503867 0.000000 6 C 5.473383 4.336523 3.765151 4.398148 4.641654 7 C 4.916495 3.076176 2.641676 3.743796 3.700734 8 C 4.769541 5.410925 4.523869 3.999753 4.908252 9 C 5.337940 5.303062 4.512996 4.441922 5.098731 10 H 6.194880 4.668310 4.245793 5.119174 5.190639 11 H 5.887980 6.162831 5.341697 5.103535 5.835743 12 H 4.776116 6.241202 5.253349 4.251015 5.400956 13 H 5.632873 2.765251 2.765104 4.433218 4.036321 14 C 4.931248 4.994093 4.287646 4.091051 4.795351 15 H 4.313625 5.000775 4.220767 3.634744 4.470662 16 H 5.926056 5.947016 5.325666 5.148790 5.869389 17 C 5.236839 3.898842 3.496651 4.178031 4.376196 18 H 5.076144 3.519187 3.261401 4.061386 4.085711 19 H 6.318517 4.585824 4.375104 5.250957 5.372721 20 C 3.549327 2.447428 1.520960 2.361411 2.295095 21 H 3.867681 2.915967 2.081311 2.792880 2.693285 22 C 2.431128 3.432754 2.299958 1.388626 2.261077 23 H 3.056638 4.337601 3.264952 2.268203 3.321590 6 7 8 9 10 6 C 0.000000 7 C 1.511430 0.000000 8 C 2.377091 2.801110 0.000000 9 C 1.361900 2.492386 1.402901 0.000000 10 H 1.073703 2.242122 3.357484 2.113081 0.000000 11 H 2.123571 3.466443 2.148224 1.071112 2.453121 12 H 3.353600 3.840121 1.089097 2.172255 4.255436 13 H 2.155111 1.078710 3.843968 3.380921 2.456790 14 C 2.891765 2.585795 1.498896 2.526409 3.948275 15 H 3.722551 3.186089 2.113577 3.333455 4.795169 16 H 3.542518 3.416313 2.078439 3.054313 4.523690 17 C 2.477624 1.542158 2.554316 2.893342 3.398373 18 H 3.410927 2.155162 3.374908 3.877345 4.286918 19 H 2.776762 2.138422 3.125304 3.264933 3.519572 20 C 2.357745 1.539910 3.126646 2.995828 2.989611 21 H 2.337375 2.132415 3.524476 3.012721 2.629500 22 C 3.143200 2.570778 2.695799 3.145022 3.989405 23 H 2.873602 2.689272 1.739757 2.455339 3.824500 11 12 13 14 15 11 H 0.000000 12 H 2.502125 0.000000 13 H 4.268754 4.900600 0.000000 14 C 3.475651 2.223129 3.512985 0.000000 15 H 4.235520 2.472000 4.106299 1.080197 0.000000 16 H 3.865131 2.577268 4.228531 1.091022 1.751045 17 C 3.955961 3.540297 2.171278 1.553415 2.176492 18 H 4.948114 4.245538 2.534052 2.163546 2.303165 19 H 4.244707 4.119892 2.419287 2.164405 2.961543 20 C 3.828451 3.917213 2.154686 3.178674 3.360813 21 H 3.594698 4.240769 2.575040 3.957883 4.249171 22 C 3.922907 3.144883 3.442640 2.812829 2.589814 23 H 3.196595 2.081969 3.723696 2.164372 2.057453 16 17 18 19 20 16 H 0.000000 17 C 2.190596 0.000000 18 H 2.778440 1.079813 0.000000 19 H 2.312165 1.083693 1.752036 0.000000 20 C 4.224269 2.602644 2.833956 3.502943 0.000000 21 H 4.962673 3.471540 3.864149 4.243455 1.105485 22 C 3.892509 2.943672 3.072250 3.998016 1.491731 23 H 3.168924 2.790647 3.181198 3.762426 2.123545 21 22 23 21 H 0.000000 22 C 2.157072 0.000000 23 H 2.655762 1.063374 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.516135 2.221230 0.016712 2 8 0 -1.905132 -2.251692 -0.244492 3 6 0 -1.658581 -1.115488 0.045109 4 6 0 -1.834841 1.233275 0.059068 5 8 0 -2.540533 -0.094665 0.072877 6 6 0 1.918804 -0.772680 1.168122 7 6 0 0.980205 -1.234758 0.077279 8 6 0 2.164233 1.303481 0.036804 9 6 0 2.405224 0.499371 1.160842 10 1 0 2.089703 -1.406061 2.018099 11 1 0 2.861339 0.922494 2.032739 12 1 0 2.256439 2.387036 0.096289 13 1 0 0.837528 -2.303647 0.104408 14 6 0 1.978768 0.697287 -1.321437 15 1 0 1.247191 1.274960 -1.867251 16 1 0 2.936591 0.815927 -1.830189 17 6 0 1.560308 -0.798219 -1.283296 18 1 0 0.830738 -0.982211 -2.057809 19 1 0 2.429385 -1.413360 -1.485036 20 6 0 -0.326321 -0.531725 0.489657 21 1 0 -0.372010 -0.585431 1.592891 22 6 0 -0.496064 0.868625 0.004404 23 1 0 0.427081 1.396298 0.015781 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2920413 0.6888081 0.5482460 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 797.6016918499 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 4.20D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\final project\Dielsalder_react_prod_ENDO_Qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.002915 -0.002332 -0.002101 Ang= 0.49 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.513692559 A.U. after 15 cycles NFock= 15 Conv=0.68D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000017672 -0.000540283 -0.000467269 2 8 -0.000309211 -0.000206668 -0.000264183 3 6 0.002846681 0.003835975 0.001263310 4 6 0.002694822 0.000301072 0.005389032 5 8 -0.000895314 -0.001890025 0.000248322 6 6 0.000232945 -0.002206061 0.000606395 7 6 -0.000334277 -0.002410945 0.000016381 8 6 0.006595547 0.000402681 -0.001318155 9 6 -0.000816286 -0.000206426 0.002279205 10 1 -0.000343141 -0.000349463 -0.000341149 11 1 -0.000029840 -0.000043920 0.000037132 12 1 0.005299549 0.009854251 0.000233973 13 1 0.000924402 0.002047954 0.000221979 14 6 -0.001823054 -0.000901562 0.000322796 15 1 0.000566201 -0.000493243 0.000677526 16 1 0.000416821 0.000565840 -0.000565652 17 6 -0.000165368 0.001350509 0.000038965 18 1 -0.000443854 -0.000671202 -0.000296878 19 1 -0.000648717 0.000823587 0.000735436 20 6 -0.001829885 -0.001889135 -0.000004744 21 1 0.000541921 0.000343992 -0.000533681 22 6 0.009390202 0.017515676 -0.006906379 23 1 -0.021852470 -0.025232604 -0.001372362 ------------------------------------------------------------------- Cartesian Forces: Max 0.025232604 RMS 0.005158188 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004660140 RMS 0.000881881 Search for a saddle point. Step number 65 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 64 65 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.10597 -0.00150 0.00192 0.00309 0.01085 Eigenvalues --- 0.01373 0.01451 0.01923 0.01994 0.02403 Eigenvalues --- 0.02574 0.02638 0.02964 0.03297 0.03396 Eigenvalues --- 0.03696 0.03939 0.03984 0.04146 0.04274 Eigenvalues --- 0.04487 0.05035 0.05946 0.06254 0.06720 Eigenvalues --- 0.07752 0.07980 0.08102 0.08835 0.11137 Eigenvalues --- 0.11473 0.12131 0.12372 0.12489 0.13342 Eigenvalues --- 0.13977 0.15557 0.16763 0.18038 0.18108 Eigenvalues --- 0.21903 0.22252 0.23323 0.24244 0.24730 Eigenvalues --- 0.25149 0.27156 0.27777 0.28198 0.29475 Eigenvalues --- 0.29653 0.30031 0.30687 0.30871 0.32029 Eigenvalues --- 0.33988 0.34640 0.35600 0.35649 0.44186 Eigenvalues --- 0.55643 0.85540 0.869061000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D77 D78 A59 D106 D72 1 0.32972 -0.24534 -0.22539 -0.22535 -0.22349 D11 A19 A23 D74 D81 1 0.19993 -0.17790 0.17786 0.16875 0.15593 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00137 0.00446 0.00403 -0.10597 2 R2 -0.00161 -0.00628 0.00277 -0.00150 3 R3 -0.00258 0.02206 -0.00026 0.00192 4 R4 0.01306 -0.00427 -0.00116 0.00309 5 R5 0.02177 -0.03355 0.00006 0.01085 6 R6 -0.00190 0.00788 -0.00028 0.01373 7 R7 0.00328 0.00127 0.00007 0.01451 8 R8 -0.00875 -0.01592 0.00016 0.01923 9 R9 -0.00164 -0.00105 0.00020 0.01994 10 R10 -0.03014 -0.00321 0.00082 0.02403 11 R11 0.00953 0.00367 0.00064 0.02574 12 R12 -0.14021 -0.02734 0.00037 0.02638 13 R13 -0.18664 -0.02740 0.00001 0.02964 14 R14 -0.02317 0.04184 0.00051 0.03297 15 R15 -0.02662 -0.01006 0.00027 0.03396 16 R16 -0.03510 0.00335 0.00009 0.03696 17 R17 -0.11636 -0.12253 0.00048 0.03939 18 R18 -0.11662 -0.09265 0.00003 0.03984 19 R19 -0.00187 0.00040 -0.00070 0.04146 20 R20 -0.18055 -0.03272 0.00016 0.04274 21 R21 -0.04788 -0.00847 0.00031 0.04487 22 R22 -0.00329 0.00533 0.00032 0.05035 23 R23 -0.00238 -0.00526 0.00032 0.05946 24 R24 -0.01866 0.00012 0.00083 0.06254 25 R25 -0.00332 0.00026 -0.00007 0.06720 26 R26 -0.00301 0.00069 0.00069 0.07752 27 R27 0.05602 -0.01503 0.00088 0.07980 28 R28 -0.00920 0.00656 -0.00018 0.08102 29 R29 0.02396 0.07553 -0.00134 0.08835 30 A1 0.00446 -0.00748 -0.00075 0.11137 31 A2 -0.01078 0.02861 0.00690 0.11473 32 A3 0.00734 -0.02165 -0.00232 0.12131 33 A4 0.00323 0.00946 0.00218 0.12372 34 A5 0.00210 -0.02158 -0.00077 0.12489 35 A6 -0.00203 0.00850 0.00137 0.13342 36 A7 -0.00643 0.00349 0.00074 0.13977 37 A8 -0.00027 -0.01635 0.00021 0.15557 38 A9 0.00397 0.00748 0.00147 0.16763 39 A10 -0.00471 0.01308 0.00210 0.18038 40 A11 -0.02137 0.02138 0.00384 0.18108 41 A12 -0.00726 -0.00987 0.00074 0.21903 42 A13 0.13210 -0.00148 -0.00247 0.22252 43 A14 0.07249 -0.00939 0.00163 0.23323 44 A15 0.01296 -0.01336 0.00139 0.24244 45 A16 0.06280 -0.01277 -0.00014 0.24730 46 A17 -0.17245 0.01872 -0.00196 0.25149 47 A18 -0.13102 0.00722 -0.00215 0.27156 48 A19 0.01352 -0.17790 -0.00099 0.27777 49 A20 0.04843 -0.01841 -0.00096 0.28198 50 A21 0.11842 0.01242 0.00017 0.29475 51 A22 0.14529 0.07806 -0.00001 0.29653 52 A23 -0.05819 0.17786 -0.00034 0.30031 53 A24 -0.01963 0.08942 0.00011 0.30687 54 A25 -0.12920 0.04199 0.00074 0.30871 55 A26 -0.14374 0.03872 -0.00064 0.32029 56 A27 -0.01585 0.00218 -0.00335 0.33988 57 A28 0.00533 0.00763 -0.00005 0.34640 58 A29 0.00869 -0.00679 -0.00051 0.35600 59 A30 0.02577 -0.00530 -0.00006 0.35649 60 A31 -0.00941 0.01476 -0.00144 0.44186 61 A32 -0.02786 -0.00840 -0.00095 0.55643 62 A33 -0.00504 0.00135 0.00003 0.85540 63 A34 -0.00161 -0.01125 0.00002 0.86906 64 A35 0.01914 0.01020 0.000001000.00000 65 A36 0.00827 -0.00811 0.000001000.00000 66 A37 -0.01772 0.01290 0.000001000.00000 67 A38 0.01394 -0.00909 0.000001000.00000 68 A39 -0.00224 0.01045 0.000001000.00000 69 A40 -0.00323 -0.00694 0.000001000.00000 70 A41 0.00096 0.00080 0.000001000.00000 71 A42 0.07900 0.01015 0.000001000.00000 72 A43 -0.01497 -0.00379 0.000001000.00000 73 A44 -0.00191 0.00252 0.000001000.00000 74 A45 -0.07278 0.00493 0.000001000.00000 75 A46 0.06457 0.02837 0.000001000.00000 76 A47 -0.01689 -0.00126 0.000001000.00000 77 A48 -0.07381 -0.05499 0.000001000.00000 78 A49 0.01864 -0.00388 0.000001000.00000 79 A50 -0.00352 -0.01879 0.000001000.00000 80 A51 -0.02917 -0.00363 0.000001000.00000 81 A52 0.01370 -0.03313 0.000001000.00000 82 A53 -0.03846 -0.07669 0.000001000.00000 83 A54 -0.02652 -0.00382 0.000001000.00000 84 A55 0.01579 0.08315 0.000001000.00000 85 A56 -0.02477 -0.10982 0.000001000.00000 86 A57 -0.08999 -0.01518 0.000001000.00000 87 A58 -0.03542 -0.14628 0.000001000.00000 88 A59 -0.02940 -0.22539 0.000001000.00000 89 D1 0.03659 -0.01732 0.000001000.00000 90 D2 -0.00070 0.00134 0.000001000.00000 91 D3 -0.16125 -0.06806 0.000001000.00000 92 D4 -0.10175 -0.07730 0.000001000.00000 93 D5 -0.02794 -0.02231 0.000001000.00000 94 D6 -0.12267 -0.08799 0.000001000.00000 95 D7 -0.06317 -0.09723 0.000001000.00000 96 D8 0.01064 -0.04223 0.000001000.00000 97 D9 0.02142 0.00372 0.000001000.00000 98 D10 -0.01221 0.04176 0.000001000.00000 99 D11 0.18567 0.19993 0.000001000.00000 100 D12 -0.02950 -0.01671 0.000001000.00000 101 D13 0.06049 -0.00153 0.000001000.00000 102 D14 0.23176 0.15075 0.000001000.00000 103 D15 0.01659 -0.06589 0.000001000.00000 104 D16 0.10658 -0.05071 0.000001000.00000 105 D17 -0.02124 0.02916 0.000001000.00000 106 D18 -0.01887 0.03882 0.000001000.00000 107 D19 0.11331 0.02254 0.000001000.00000 108 D20 0.10104 0.03425 0.000001000.00000 109 D21 -0.02943 0.06275 0.000001000.00000 110 D22 -0.02705 0.07242 0.000001000.00000 111 D23 0.10513 0.05613 0.000001000.00000 112 D24 0.09286 0.06785 0.000001000.00000 113 D25 0.00805 0.01114 0.000001000.00000 114 D26 -0.00829 0.03852 0.000001000.00000 115 D27 0.01554 -0.02215 0.000001000.00000 116 D28 -0.00080 0.00522 0.000001000.00000 117 D29 -0.02103 -0.05684 0.000001000.00000 118 D30 -0.01091 -0.07410 0.000001000.00000 119 D31 -0.01026 -0.07694 0.000001000.00000 120 D32 0.00210 -0.06840 0.000001000.00000 121 D33 0.01221 -0.08566 0.000001000.00000 122 D34 0.01287 -0.08851 0.000001000.00000 123 D35 0.04173 -0.05464 0.000001000.00000 124 D36 0.05184 -0.07190 0.000001000.00000 125 D37 0.05249 -0.07475 0.000001000.00000 126 D38 0.03589 -0.08185 0.000001000.00000 127 D39 0.04600 -0.09911 0.000001000.00000 128 D40 0.04666 -0.10196 0.000001000.00000 129 D41 0.06169 0.02307 0.000001000.00000 130 D42 0.03390 0.02813 0.000001000.00000 131 D43 -0.06306 -0.01525 0.000001000.00000 132 D44 0.12976 0.04140 0.000001000.00000 133 D45 0.10197 0.04646 0.000001000.00000 134 D46 0.00501 0.00308 0.000001000.00000 135 D47 0.06666 0.02722 0.000001000.00000 136 D48 0.03886 0.03228 0.000001000.00000 137 D49 -0.05809 -0.01110 0.000001000.00000 138 D50 0.06797 0.02642 0.000001000.00000 139 D51 0.00270 0.05306 0.000001000.00000 140 D52 -0.01368 0.07157 0.000001000.00000 141 D53 0.00267 0.04348 0.000001000.00000 142 D54 0.00843 -0.04664 0.000001000.00000 143 D55 0.02478 -0.07473 0.000001000.00000 144 D56 -0.07288 0.01017 0.000001000.00000 145 D57 -0.05652 -0.01792 0.000001000.00000 146 D58 -0.06448 0.04223 0.000001000.00000 147 D59 -0.04813 0.01415 0.000001000.00000 148 D60 -0.04151 0.00300 0.000001000.00000 149 D61 -0.04000 0.00962 0.000001000.00000 150 D62 -0.03926 0.02740 0.000001000.00000 151 D63 -0.01396 -0.14321 0.000001000.00000 152 D64 -0.01246 -0.13659 0.000001000.00000 153 D65 -0.01171 -0.11881 0.000001000.00000 154 D66 -0.09345 -0.04109 0.000001000.00000 155 D67 -0.09194 -0.03447 0.000001000.00000 156 D68 -0.09120 -0.01669 0.000001000.00000 157 D69 -0.12589 -0.11107 0.000001000.00000 158 D70 -0.12439 -0.10444 0.000001000.00000 159 D71 -0.12364 -0.08666 0.000001000.00000 160 D72 -0.15482 -0.22349 0.000001000.00000 161 D73 0.04132 -0.01728 0.000001000.00000 162 D74 0.09959 0.16875 0.000001000.00000 163 D75 -0.20657 -0.06251 0.000001000.00000 164 D76 -0.01044 0.14370 0.000001000.00000 165 D77 0.04783 0.32972 0.000001000.00000 166 D78 -0.12470 -0.24534 0.000001000.00000 167 D79 0.07143 -0.03913 0.000001000.00000 168 D80 0.12970 0.14689 0.000001000.00000 169 D81 0.07520 0.15593 0.000001000.00000 170 D82 0.09756 0.14388 0.000001000.00000 171 D83 0.05048 0.01701 0.000001000.00000 172 D84 0.03173 0.03563 0.000001000.00000 173 D85 0.02974 0.03860 0.000001000.00000 174 D86 0.03801 0.03841 0.000001000.00000 175 D87 0.01926 0.05704 0.000001000.00000 176 D88 0.01726 0.06000 0.000001000.00000 177 D89 0.03329 0.03746 0.000001000.00000 178 D90 0.01454 0.05609 0.000001000.00000 179 D91 0.01254 0.05905 0.000001000.00000 180 D92 0.04596 0.01232 0.000001000.00000 181 D93 0.04862 -0.00178 0.000001000.00000 182 D94 -0.01826 0.06970 0.000001000.00000 183 D95 -0.11182 -0.01354 0.000001000.00000 184 D96 0.12056 0.10204 0.000001000.00000 185 D97 0.02701 0.01880 0.000001000.00000 186 D98 -0.14146 -0.04148 0.000001000.00000 187 D99 -0.14482 -0.13638 0.000001000.00000 188 D100 0.04326 0.05080 0.000001000.00000 189 D101 0.04188 0.04202 0.000001000.00000 190 D102 -0.02969 0.02066 0.000001000.00000 191 D103 -0.04084 -0.01135 0.000001000.00000 192 D104 -0.02898 0.00634 0.000001000.00000 193 D105 -0.04013 -0.02567 0.000001000.00000 194 D106 -0.15118 -0.22535 0.000001000.00000 195 D107 -0.26621 0.07870 0.000001000.00000 RFO step: Lambda0=1.529891658D-04 Lambda=-4.06180241D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.886 Iteration 1 RMS(Cart)= 0.04888033 RMS(Int)= 0.02258644 Iteration 2 RMS(Cart)= 0.00349284 RMS(Int)= 0.01064051 Iteration 3 RMS(Cart)= 0.00189394 RMS(Int)= 0.00509262 Iteration 4 RMS(Cart)= 0.00044947 RMS(Int)= 0.00503291 Iteration 5 RMS(Cart)= 0.00002405 RMS(Int)= 0.00503268 Iteration 6 RMS(Cart)= 0.00000194 RMS(Int)= 0.00503268 Iteration 7 RMS(Cart)= 0.00000009 RMS(Int)= 0.00503268 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26925 0.00044 0.00000 0.00188 0.00188 2.27114 R2 2.26422 -0.00023 0.00000 -0.00449 -0.00449 2.25973 R3 2.54986 0.00199 0.00000 0.03206 0.02966 2.57952 R4 2.87420 -0.00042 0.00000 -0.00286 -0.00204 2.87216 R5 2.84190 0.00007 0.00000 0.00174 -0.00003 2.84187 R6 2.62412 -0.00334 0.00000 -0.03069 -0.02920 2.59492 R7 2.85619 0.00012 0.00000 -0.00478 -0.00631 2.84987 R8 2.57362 -0.00157 0.00000 -0.02552 -0.02721 2.54641 R9 2.02900 -0.00006 0.00000 -0.00035 -0.00035 2.02865 R10 2.03847 0.00147 0.00000 0.01794 0.01887 2.05734 R11 2.91426 -0.00070 0.00000 -0.00495 -0.00559 2.90867 R12 2.91001 -0.00048 0.00000 -0.01617 -0.02295 2.88706 R13 4.02968 -0.00021 0.00000 -0.03193 -0.03233 3.99735 R14 2.65110 -0.00317 0.00000 -0.02867 -0.02919 2.62191 R15 2.05810 -0.00178 0.00000 -0.01471 -0.02792 2.03018 R16 2.83250 0.00083 0.00000 0.02071 0.02233 2.85483 R17 5.09432 0.00132 0.00000 -0.10494 -0.10480 4.98952 R18 3.28766 0.00255 0.00000 -0.06478 -0.05102 3.23664 R19 2.02411 -0.00002 0.00000 -0.00015 -0.00015 2.02396 R20 3.93435 0.00051 0.00000 -0.02743 -0.02768 3.90667 R21 4.86612 0.00056 0.00000 -0.10433 -0.10552 4.76060 R22 2.04128 0.00007 0.00000 -0.00125 -0.00125 2.04003 R23 2.06173 -0.00010 0.00000 -0.00060 -0.00060 2.06113 R24 2.93553 0.00031 0.00000 0.01245 0.01436 2.94989 R25 2.04055 -0.00003 0.00000 0.00021 0.00021 2.04076 R26 2.04788 0.00004 0.00000 -0.00061 -0.00061 2.04727 R27 2.08906 0.00028 0.00000 0.00311 0.00964 2.09870 R28 2.81896 -0.00017 0.00000 -0.00658 -0.00866 2.81031 R29 2.00949 -0.00023 0.00000 -0.00874 -0.00562 2.00386 A1 2.19924 0.00039 0.00000 -0.00700 -0.00762 2.19163 A2 2.23299 0.00109 0.00000 0.02117 0.02055 2.25354 A3 1.85058 -0.00148 0.00000 -0.01406 -0.01280 1.83778 A4 2.04944 0.00022 0.00000 0.00432 0.00315 2.05258 A5 2.43663 -0.00038 0.00000 -0.00318 -0.00446 2.43218 A6 1.79352 0.00014 0.00000 -0.00214 0.00035 1.79388 A7 1.94028 0.00015 0.00000 -0.00508 -0.00685 1.93343 A8 2.09843 0.00047 0.00000 -0.00118 -0.00076 2.09767 A9 2.08270 -0.00005 0.00000 0.00406 0.00366 2.08636 A10 2.09251 -0.00044 0.00000 0.00220 0.00154 2.09405 A11 1.94650 0.00014 0.00000 0.00114 0.00166 1.94816 A12 1.89295 0.00005 0.00000 0.01266 0.01329 1.90624 A13 1.76607 -0.00023 0.00000 0.04185 0.04097 1.80704 A14 1.35690 -0.00028 0.00000 0.06088 0.05950 1.41640 A15 1.93097 -0.00027 0.00000 -0.00425 -0.00477 1.92620 A16 1.91074 -0.00001 0.00000 -0.01783 -0.01756 1.89318 A17 2.01106 0.00035 0.00000 -0.02928 -0.03036 1.98070 A18 2.46450 0.00045 0.00000 0.01278 0.00895 2.47345 A19 2.10826 -0.00263 0.00000 -0.02306 -0.01375 2.09450 A20 2.11237 0.00038 0.00000 0.00124 -0.00165 2.11072 A21 1.65759 0.00014 0.00000 0.03031 0.03008 1.68767 A22 1.78420 0.00068 0.00000 0.05321 0.05609 1.84029 A23 2.05143 0.00233 0.00000 0.00525 -0.00846 2.04296 A24 1.81800 -0.00007 0.00000 0.03976 0.04441 1.86241 A25 1.37124 -0.00010 0.00000 0.03553 0.03311 1.40435 A26 1.45763 -0.00037 0.00000 0.03058 0.03193 1.48956 A27 2.06951 0.00011 0.00000 -0.01207 -0.01106 2.05844 A28 2.11380 0.00000 0.00000 0.01258 0.01193 2.12573 A29 2.09316 -0.00011 0.00000 0.00378 0.00280 2.09596 A30 1.90222 0.00009 0.00000 0.00981 0.00940 1.91163 A31 1.84413 -0.00007 0.00000 -0.01643 -0.01624 1.82789 A32 1.98279 -0.00008 0.00000 -0.00474 -0.00440 1.97839 A33 1.87633 -0.00003 0.00000 0.00299 0.00308 1.87941 A34 1.92284 0.00031 0.00000 0.00370 0.00451 1.92734 A35 1.93118 -0.00024 0.00000 0.00448 0.00330 1.93447 A36 1.97742 -0.00064 0.00000 -0.02103 -0.02231 1.95511 A37 1.90755 0.00025 0.00000 -0.00656 -0.00604 1.90151 A38 1.88097 0.00010 0.00000 0.01593 0.01612 1.89709 A39 1.90544 0.00030 0.00000 0.00218 0.00244 1.90789 A40 1.90273 0.00020 0.00000 0.01029 0.01065 1.91337 A41 1.88766 -0.00020 0.00000 0.00017 -0.00003 1.88763 A42 2.08252 -0.00102 0.00000 -0.02991 -0.03117 2.05135 A43 1.80991 0.00053 0.00000 0.02226 0.02314 1.83304 A44 1.73711 0.00056 0.00000 -0.00352 -0.00294 1.73417 A45 1.85473 0.00000 0.00000 -0.01391 -0.01334 1.84139 A46 2.02418 0.00038 0.00000 0.02424 0.02336 2.04753 A47 3.54702 0.00109 0.00000 0.01874 0.02019 3.56721 A48 2.00692 -0.00014 0.00000 0.00811 0.00904 2.01595 A49 0.76596 -0.00011 0.00000 0.00618 0.00380 0.76976 A50 0.97174 0.00009 0.00000 0.03371 0.03182 1.00356 A51 2.71065 0.00019 0.00000 0.01596 0.01444 2.72509 A52 1.92134 0.00068 0.00000 0.01074 0.00847 1.92981 A53 2.35496 -0.00074 0.00000 -0.01278 -0.02716 2.32780 A54 1.60603 -0.00081 0.00000 0.00424 0.00282 1.60885 A55 0.35723 0.00098 0.00000 0.02792 0.04061 0.39784 A56 4.27630 -0.00006 0.00000 -0.00204 -0.01869 4.25761 A57 2.71777 0.00120 0.00000 0.14633 0.14004 2.85781 A58 2.56897 -0.00136 0.00000 -0.04764 -0.06744 2.50154 A59 3.10543 -0.00312 0.00000 -0.05950 -0.07282 3.03261 D1 -2.83592 -0.00001 0.00000 0.01580 0.01598 -2.81994 D2 0.33310 -0.00014 0.00000 0.01109 0.01055 0.34366 D3 0.43303 -0.00002 0.00000 -0.02930 -0.02865 0.40437 D4 -1.62435 0.00016 0.00000 -0.01134 -0.01113 -1.63548 D5 2.65191 0.00029 0.00000 -0.01946 -0.02016 2.63175 D6 -2.73670 0.00009 0.00000 -0.02508 -0.02358 -2.76029 D7 1.48910 0.00027 0.00000 -0.00712 -0.00606 1.48304 D8 -0.51781 0.00041 0.00000 -0.01523 -0.01510 -0.53291 D9 3.08098 -0.00019 0.00000 -0.01033 -0.00944 3.07154 D10 0.01266 -0.00009 0.00000 0.00009 0.00001 0.01267 D11 0.21568 0.00003 0.00000 -0.16105 -0.16507 0.05061 D12 2.87317 0.00016 0.00000 -0.00163 -0.00249 2.87068 D13 0.15540 -0.00104 0.00000 -0.14796 -0.14253 0.01287 D14 -3.02636 -0.00005 0.00000 -0.17476 -0.17727 3.07956 D15 -0.36887 0.00007 0.00000 -0.01534 -0.01469 -0.38356 D16 -3.08664 -0.00113 0.00000 -0.16167 -0.15473 3.04182 D17 2.94436 -0.00007 0.00000 0.03655 0.03666 2.98102 D18 0.81371 0.00015 0.00000 0.03259 0.03251 0.84622 D19 -1.30865 -0.00015 0.00000 0.03898 0.03953 -1.26912 D20 -1.63331 -0.00026 0.00000 0.00245 0.00271 -1.63060 D21 -0.34534 -0.00021 0.00000 0.07593 0.07639 -0.26895 D22 -2.47599 0.00001 0.00000 0.07198 0.07224 -2.40375 D23 1.68484 -0.00029 0.00000 0.07836 0.07926 1.76410 D24 1.36018 -0.00040 0.00000 0.04183 0.04243 1.40261 D25 -0.14750 -0.00009 0.00000 -0.00480 -0.00382 -0.15132 D26 2.86971 -0.00007 0.00000 0.03493 0.03675 2.90646 D27 -3.14015 0.00001 0.00000 -0.04456 -0.04390 3.09913 D28 -0.12295 0.00004 0.00000 -0.00483 -0.00333 -0.12628 D29 -0.85894 0.00064 0.00000 0.01228 0.01323 -0.84571 D30 -2.98790 0.00051 0.00000 0.02856 0.02916 -2.95874 D31 1.24775 0.00056 0.00000 0.02300 0.02347 1.27122 D32 -2.99904 0.00061 0.00000 0.00520 0.00541 -2.99363 D33 1.15518 0.00048 0.00000 0.02149 0.02134 1.17652 D34 -0.89236 0.00053 0.00000 0.01593 0.01565 -0.87671 D35 1.10530 0.00058 0.00000 0.05598 0.05515 1.16045 D36 -1.02366 0.00045 0.00000 0.07227 0.07108 -0.95258 D37 -3.07120 0.00050 0.00000 0.06670 0.06539 -3.00581 D38 0.76994 0.00042 0.00000 0.13377 0.13496 0.90490 D39 -1.35903 0.00029 0.00000 0.15006 0.15089 -1.20813 D40 2.87662 0.00034 0.00000 0.14449 0.14520 3.02182 D41 -2.71093 -0.00014 0.00000 -0.08699 -0.08692 -2.79784 D42 -0.67688 -0.00007 0.00000 -0.08702 -0.08563 -0.76251 D43 1.49527 -0.00040 0.00000 -0.07807 -0.07646 1.41881 D44 -0.65458 -0.00010 0.00000 -0.07191 -0.07181 -0.72640 D45 1.37946 -0.00003 0.00000 -0.07193 -0.07052 1.30894 D46 -2.73158 -0.00037 0.00000 -0.06298 -0.06136 -2.79293 D47 1.53476 -0.00020 0.00000 -0.11495 -0.11379 1.42097 D48 -2.71438 -0.00014 0.00000 -0.11498 -0.11250 -2.82688 D49 -0.54224 -0.00047 0.00000 -0.10603 -0.10333 -0.64557 D50 2.46160 -0.00015 0.00000 -0.07018 -0.06727 2.39433 D51 0.64132 0.00008 0.00000 -0.16639 -0.16529 0.47603 D52 2.81437 -0.00061 0.00000 0.07561 0.08089 2.89526 D53 -0.20435 -0.00064 0.00000 0.03570 0.04035 -0.16400 D54 -0.49094 0.00023 0.00000 -0.04482 -0.04475 -0.53569 D55 2.77353 0.00020 0.00000 -0.08474 -0.08530 2.68823 D56 0.89901 0.00020 0.00000 0.01468 0.01167 0.91067 D57 -2.11971 0.00017 0.00000 -0.02524 -0.02888 -2.14859 D58 1.07538 0.00028 0.00000 0.02368 0.02718 1.10255 D59 -1.94334 0.00025 0.00000 -0.01623 -0.01337 -1.95671 D60 2.52271 0.00033 0.00000 0.08285 0.08406 2.60677 D61 -1.74867 0.00030 0.00000 0.08252 0.08364 -1.66503 D62 0.37154 -0.00009 0.00000 0.07402 0.07424 0.44577 D63 -0.77744 0.00069 0.00000 -0.03636 -0.03852 -0.81596 D64 1.23437 0.00067 0.00000 -0.03669 -0.03894 1.19543 D65 -2.92862 0.00028 0.00000 -0.04519 -0.04834 -2.97696 D66 0.97037 0.00030 0.00000 0.02564 0.02843 0.99880 D67 2.98218 0.00028 0.00000 0.02531 0.02801 3.01018 D68 -1.18081 -0.00012 0.00000 0.01682 0.01861 -1.16220 D69 0.77055 -0.00025 0.00000 0.00269 -0.00032 0.77023 D70 2.78236 -0.00027 0.00000 0.00236 -0.00074 2.78161 D71 -1.38063 -0.00067 0.00000 -0.00613 -0.01014 -1.39077 D72 2.08816 -0.00007 0.00000 0.10306 0.10941 2.19757 D73 -0.60074 -0.00032 0.00000 -0.04623 -0.04269 -0.64344 D74 2.21044 0.00189 0.00000 0.06878 0.05798 2.26842 D75 -0.06735 0.00270 0.00000 0.10594 0.09857 0.03122 D76 -2.75626 0.00245 0.00000 -0.04335 -0.05353 -2.80979 D77 0.05493 0.00466 0.00000 0.07166 0.04714 0.10207 D78 -2.08868 0.00029 0.00000 0.09809 0.10340 -1.98528 D79 1.50560 0.00004 0.00000 -0.05120 -0.04870 1.45690 D80 -1.96640 0.00225 0.00000 0.06382 0.05197 -1.91443 D81 -0.95765 0.00180 0.00000 0.06009 0.04742 -0.91023 D82 1.14394 0.00212 0.00000 0.06676 0.05484 1.19878 D83 0.32773 -0.00007 0.00000 -0.05574 -0.05604 0.27169 D84 2.45787 0.00003 0.00000 -0.07687 -0.07683 2.38104 D85 -1.76659 0.00008 0.00000 -0.06948 -0.06923 -1.83582 D86 -1.81212 -0.00037 0.00000 -0.06794 -0.06858 -1.88070 D87 0.31802 -0.00027 0.00000 -0.08907 -0.08937 0.22865 D88 2.37674 -0.00022 0.00000 -0.08167 -0.08177 2.29497 D89 2.39861 -0.00038 0.00000 -0.07678 -0.07736 2.32125 D90 -1.75444 -0.00028 0.00000 -0.09790 -0.09816 -1.85260 D91 0.30428 -0.00023 0.00000 -0.09051 -0.09055 0.21373 D92 2.20953 -0.00090 0.00000 -0.02995 -0.03081 2.17872 D93 1.72083 -0.00118 0.00000 -0.02973 -0.03077 1.69006 D94 0.55120 0.00036 0.00000 0.02577 0.02432 0.57552 D95 -2.78618 0.00049 0.00000 0.09275 0.09181 -2.69436 D96 2.80888 -0.00027 0.00000 -0.00003 -0.00342 2.80546 D97 -0.52850 -0.00014 0.00000 0.06695 0.06408 -0.46443 D98 -2.65498 0.00028 0.00000 0.09311 0.08988 -2.56510 D99 -2.88086 -0.00100 0.00000 0.11584 0.12529 -2.75557 D100 2.54397 -0.00013 0.00000 -0.00299 -0.00714 2.53684 D101 2.28493 -0.00027 0.00000 -0.00181 -0.00580 2.27914 D102 -0.91664 -0.00014 0.00000 0.05605 0.05731 -0.85933 D103 -1.36027 -0.00015 0.00000 0.07633 0.09023 -1.27004 D104 -1.02634 -0.00021 0.00000 0.05455 0.05556 -0.97077 D105 -1.46996 -0.00022 0.00000 0.07483 0.08848 -1.38148 D106 3.06956 -0.00107 0.00000 0.02355 0.03262 3.10218 D107 2.19049 0.00177 0.00000 0.44783 0.42663 2.61713 Item Value Threshold Converged? Maximum Force 0.004660 0.000450 NO RMS Force 0.000882 0.000300 NO Maximum Displacement 0.353891 0.001800 NO RMS Displacement 0.049196 0.001200 NO Predicted change in Energy=-2.759438D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.392351 1.260911 -0.722640 2 8 0 0.752211 5.577461 0.020004 3 6 0 0.875670 4.459413 -0.385779 4 6 0 0.401983 2.159451 -0.644763 5 8 0 -0.137223 3.560595 -0.557429 6 6 0 4.472393 3.698848 -1.305433 7 6 0 3.472765 4.254511 -0.322420 8 6 0 4.279824 1.612188 -0.255878 9 6 0 4.771732 2.385036 -1.297880 10 1 0 4.868103 4.334776 -2.074489 11 1 0 5.305108 1.923146 -2.103658 12 1 0 4.298640 0.540360 -0.326585 13 1 0 3.454704 5.342904 -0.340593 14 6 0 4.060654 2.206566 1.115592 15 1 0 3.238226 1.702383 1.600165 16 1 0 4.968925 1.967152 1.669988 17 6 0 3.815784 3.748044 1.090016 18 1 0 3.002170 3.991568 1.757070 19 1 0 4.703087 4.263298 1.437713 20 6 0 2.132847 3.739373 -0.845221 21 1 0 2.165452 3.890312 -1.945017 22 6 0 1.754362 2.344491 -0.494980 23 1 0 2.574799 1.678852 -0.404152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.527046 0.000000 3 C 3.457133 1.195798 0.000000 4 C 1.201834 3.499624 2.362473 0.000000 5 O 2.319683 2.278656 1.365024 1.503853 0.000000 6 C 5.472561 4.373297 3.789544 4.401644 4.671958 7 C 4.905195 3.044482 2.605936 3.731339 3.683581 8 C 4.708554 5.314467 4.439801 3.935528 4.837100 9 C 5.316231 5.299523 4.507135 4.424043 5.101769 10 H 6.240875 4.782440 4.336681 5.169371 5.287166 11 H 5.899729 6.212313 5.385506 5.121021 5.889909 12 H 4.762505 6.170062 5.203768 4.231623 5.371405 13 H 5.622140 2.736516 2.726539 4.421086 4.015668 14 C 4.909441 4.848612 4.180138 4.060412 4.717474 15 H 4.332598 4.867587 4.138460 3.645941 4.416086 16 H 5.913267 5.791154 5.214622 5.123672 5.794239 17 C 5.213440 3.725208 3.365752 4.145736 4.286663 18 H 5.012806 3.254961 3.054944 3.985779 3.924084 19 H 6.296423 4.398448 4.244138 5.221339 5.282328 20 C 3.540399 2.456285 1.519881 2.352069 2.295214 21 H 3.866563 2.950429 2.102056 2.792197 2.708585 22 C 2.415441 3.423684 2.292797 1.373173 2.249645 23 H 3.013319 4.324452 3.258665 2.238303 3.304469 6 7 8 9 10 6 C 0.000000 7 C 1.508089 0.000000 8 C 2.343672 2.763628 0.000000 9 C 1.347503 2.476645 1.387456 0.000000 10 H 1.073517 2.241240 3.326545 2.100927 0.000000 11 H 2.117474 3.459126 2.135929 1.071033 2.451078 12 H 3.311251 3.804866 1.074323 2.137770 4.216284 13 H 2.160908 1.088695 3.821811 3.376380 2.453653 14 C 2.873638 2.570519 1.510712 2.522366 3.918912 15 H 3.735176 3.203856 2.130248 3.349077 4.805109 16 H 3.478282 3.382336 2.076011 3.003623 4.431356 17 C 2.484297 1.539203 2.566835 2.910957 3.386107 18 H 3.409717 2.148227 3.368355 3.878791 4.275553 19 H 2.810102 2.147519 3.174238 3.319044 3.516804 20 C 2.384725 1.527766 3.079246 3.000474 3.057324 21 H 2.401604 2.115309 3.537458 3.078528 2.742013 22 C 3.143057 2.575046 2.640340 3.122629 4.018889 23 H 2.914371 2.728927 1.712758 2.474663 3.886284 11 12 13 14 15 11 H 0.000000 12 H 2.466387 0.000000 13 H 4.269325 4.876152 0.000000 14 C 3.463028 2.216473 3.510593 0.000000 15 H 4.247239 2.487397 4.131198 1.079537 0.000000 16 H 3.788846 2.543879 4.210820 1.090702 1.752227 17 C 3.968361 3.539653 2.172694 1.561016 2.185990 18 H 4.948446 4.234772 2.535959 2.172123 2.306666 19 H 4.287196 4.139637 2.426187 2.178676 2.954741 20 C 3.865952 3.897862 2.138520 3.148130 3.369140 21 H 3.708416 4.288589 2.519200 3.974181 4.301882 22 C 3.920863 3.123555 3.450432 2.816371 2.646467 23 H 3.225304 2.067319 3.768760 2.189947 2.111391 16 17 18 19 20 16 H 0.000000 17 C 2.199472 0.000000 18 H 2.823822 1.079924 0.000000 19 H 2.323125 1.083368 1.751841 0.000000 20 C 4.184541 2.564663 2.755222 3.477416 0.000000 21 H 4.962486 3.457638 3.796815 4.245183 1.110584 22 C 3.893956 2.954934 3.056406 4.013988 1.487150 23 H 3.180725 2.837981 3.194086 3.821183 2.153047 21 22 23 21 H 0.000000 22 C 2.158973 0.000000 23 H 2.726240 1.060398 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.535148 2.194141 -0.006646 2 8 0 -1.823303 -2.270500 -0.239897 3 6 0 -1.605880 -1.134977 0.065469 4 6 0 -1.840803 1.215786 0.064852 5 8 0 -2.523329 -0.124255 0.069726 6 6 0 1.981268 -0.655507 1.189354 7 6 0 0.996232 -1.204734 0.188163 8 6 0 2.091136 1.319883 -0.067055 9 6 0 2.422840 0.612863 1.079736 10 1 0 2.251271 -1.245494 2.044603 11 1 0 2.947361 1.098695 1.877204 12 1 0 2.222626 2.385679 -0.098016 13 1 0 0.857596 -2.277788 0.308962 14 6 0 1.902307 0.612200 -1.388335 15 1 0 1.175260 1.145010 -1.982401 16 1 0 2.867132 0.698630 -1.889607 17 6 0 1.488522 -0.885117 -1.234735 18 1 0 0.700605 -1.111847 -1.937597 19 1 0 2.335577 -1.521746 -1.460320 20 6 0 -0.311621 -0.503738 0.551750 21 1 0 -0.371040 -0.542466 1.660067 22 6 0 -0.509855 0.878735 0.040783 23 1 0 0.382975 1.443864 -0.048248 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2946849 0.7002744 0.5562433 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 800.4846803646 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 4.03D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\final project\Dielsalder_react_prod_ENDO_Qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999718 0.021536 -0.007170 -0.006932 Ang= 2.72 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.514866744 A.U. after 16 cycles NFock= 16 Conv=0.60D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.001363308 -0.000636029 -0.000933430 2 8 0.001871323 0.001887405 0.000397430 3 6 -0.007857916 -0.009579310 -0.004698768 4 6 -0.008341698 -0.001329093 0.008268734 5 8 0.004447899 0.005227248 -0.000442600 6 6 -0.000072380 0.011494703 -0.000922341 7 6 0.000031244 0.008026812 0.005831019 8 6 0.009697013 -0.002454607 0.017510149 9 6 0.004633314 -0.000499948 -0.007334431 10 1 -0.001775154 0.000027440 -0.001061555 11 1 -0.000795187 0.000042768 -0.000711910 12 1 0.000220029 -0.000978074 -0.000511161 13 1 0.002250646 -0.004848332 0.000150096 14 6 -0.002624809 0.001106082 -0.003452634 15 1 0.000378446 -0.000640381 -0.000191191 16 1 0.000250825 0.000632791 -0.000398460 17 6 0.001807401 -0.003687080 0.000060203 18 1 -0.000333505 -0.000579773 -0.000449678 19 1 -0.000307306 -0.000239064 0.000332031 20 6 0.000260400 0.002743784 -0.009107467 21 1 -0.002386270 0.000192413 0.003430992 22 6 0.016185691 0.017773621 -0.003270533 23 1 -0.016176696 -0.023683374 -0.002494495 ------------------------------------------------------------------- Cartesian Forces: Max 0.023683374 RMS 0.006239534 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011415371 RMS 0.002009114 Search for a saddle point. Step number 66 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 62 65 66 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.14466 -0.01293 0.00174 0.00553 0.01087 Eigenvalues --- 0.01385 0.01467 0.01916 0.01956 0.02182 Eigenvalues --- 0.02499 0.02695 0.03114 0.03314 0.03477 Eigenvalues --- 0.03718 0.03971 0.03990 0.04186 0.04295 Eigenvalues --- 0.04520 0.05051 0.06128 0.06439 0.06676 Eigenvalues --- 0.07735 0.07913 0.08125 0.08180 0.09272 Eigenvalues --- 0.11414 0.12099 0.12398 0.12628 0.13381 Eigenvalues --- 0.14258 0.15753 0.17097 0.18357 0.18718 Eigenvalues --- 0.22040 0.22482 0.23575 0.24401 0.24780 Eigenvalues --- 0.25277 0.27363 0.27850 0.28468 0.29615 Eigenvalues --- 0.29694 0.30033 0.30695 0.30896 0.32105 Eigenvalues --- 0.33911 0.34641 0.35600 0.35650 0.44158 Eigenvalues --- 0.55743 0.85540 0.869091000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: A59 A58 D77 D107 D78 1 0.32602 0.28074 -0.24151 -0.20411 0.19969 A56 A55 D11 D72 A53 1 0.18853 -0.17163 -0.17119 0.16941 0.15570 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00143 -0.00839 -0.00660 -0.14466 2 R2 -0.00203 0.00531 0.00885 -0.01293 3 R3 -0.00374 -0.01457 0.00106 0.00174 4 R4 0.01457 0.00574 0.00273 0.00553 5 R5 0.02226 0.02830 -0.00070 0.01087 6 R6 -0.00250 0.00172 0.00052 0.01385 7 R7 -0.00005 0.00781 -0.00075 0.01467 8 R8 -0.00967 0.01212 -0.00123 0.01916 9 R9 -0.00185 0.00088 -0.00112 0.01956 10 R10 -0.03038 0.00083 0.00107 0.02182 11 R11 0.01202 -0.00021 0.00122 0.02499 12 R12 -0.14025 0.04017 0.00045 0.02695 13 R13 -0.17964 0.03106 -0.00066 0.03114 14 R14 -0.02219 -0.04596 -0.00090 0.03314 15 R15 -0.02005 0.05810 0.00057 0.03477 16 R16 -0.03509 -0.00867 -0.00168 0.03718 17 R17 -0.11324 0.12489 0.00102 0.03971 18 R18 -0.12332 -0.02054 0.00087 0.03990 19 R19 -0.00209 -0.00048 0.00112 0.04186 20 R20 -0.17501 0.00562 -0.00043 0.04295 21 R21 -0.03929 0.00038 0.00176 0.04520 22 R22 -0.00374 -0.00519 -0.00023 0.05051 23 R23 -0.00269 0.00522 -0.00157 0.06128 24 R24 -0.01658 -0.00280 0.00373 0.06439 25 R25 -0.00370 0.00006 -0.00310 0.06676 26 R26 -0.00340 -0.00077 0.00196 0.07735 27 R27 0.04621 -0.00444 -0.00401 0.07913 28 R28 -0.00935 0.00578 -0.00617 0.08125 29 R29 0.02168 -0.07931 -0.00505 0.08180 30 A1 0.00386 0.00540 0.00578 0.09272 31 A2 -0.01147 -0.02555 -0.00239 0.11414 32 A3 0.00850 0.02030 -0.00061 0.12099 33 A4 0.00271 -0.00444 -0.00042 0.12398 34 A5 0.00084 0.02476 -0.00392 0.12628 35 A6 0.00035 -0.01665 0.00404 0.13381 36 A7 -0.00836 0.00040 -0.00092 0.14258 37 A8 -0.00520 0.01337 0.00104 0.15753 38 A9 0.00657 -0.00699 -0.00387 0.17097 39 A10 -0.00208 -0.00928 0.00079 0.18357 40 A11 -0.02334 -0.03267 -0.00693 0.18718 41 A12 -0.00047 0.00395 -0.00549 0.22040 42 A13 0.13625 0.00383 -0.00397 0.22482 43 A14 0.08030 0.02117 -0.00466 0.23575 44 A15 0.01399 0.01790 -0.00252 0.24401 45 A16 0.06063 0.01500 0.00144 0.24780 46 A17 -0.18314 -0.01048 0.00587 0.25277 47 A18 -0.14248 -0.00582 0.00600 0.27363 48 A19 0.01757 0.14464 0.00387 0.27850 49 A20 0.05355 0.03048 0.00572 0.28468 50 A21 0.12249 -0.00440 0.00254 0.29615 51 A22 0.14684 -0.09436 0.00394 0.29694 52 A23 -0.06397 -0.14017 0.00044 0.30033 53 A24 -0.02143 -0.10859 -0.00086 0.30695 54 A25 -0.13463 -0.03202 -0.00405 0.30896 55 A26 -0.15480 -0.05038 0.00446 0.32105 56 A27 -0.01392 -0.00820 0.00732 0.33911 57 A28 0.00429 -0.00502 0.00122 0.34641 58 A29 0.00839 0.01104 0.00128 0.35600 59 A30 0.02584 0.00981 -0.00028 0.35650 60 A31 -0.00836 -0.01205 0.00405 0.44158 61 A32 -0.03044 -0.00120 0.00761 0.55743 62 A33 -0.00527 -0.00256 -0.00117 0.85540 63 A34 -0.00081 0.00496 0.00260 0.86909 64 A35 0.02004 0.00025 0.000001000.00000 65 A36 0.00819 0.00940 0.000001000.00000 66 A37 -0.01694 -0.01594 0.000001000.00000 67 A38 0.01302 0.01125 0.000001000.00000 68 A39 -0.00444 -0.01252 0.000001000.00000 69 A40 -0.00130 0.00723 0.000001000.00000 70 A41 0.00127 0.00030 0.000001000.00000 71 A42 0.07621 -0.00893 0.000001000.00000 72 A43 -0.01438 0.00135 0.000001000.00000 73 A44 -0.00187 -0.01429 0.000001000.00000 74 A45 -0.06288 -0.00027 0.000001000.00000 75 A46 0.06419 -0.02964 0.000001000.00000 76 A47 -0.01625 -0.01294 0.000001000.00000 77 A48 -0.08070 0.05909 0.000001000.00000 78 A49 0.01338 0.00603 0.000001000.00000 79 A50 -0.00963 0.02678 0.000001000.00000 80 A51 -0.00842 -0.01136 0.000001000.00000 81 A52 0.01283 0.03283 0.000001000.00000 82 A53 -0.00799 0.15570 0.000001000.00000 83 A54 -0.03024 -0.00183 0.000001000.00000 84 A55 0.00334 -0.17163 0.000001000.00000 85 A56 0.00484 0.18853 0.000001000.00000 86 A57 -0.08234 0.00118 0.000001000.00000 87 A58 -0.01738 0.28074 0.000001000.00000 88 A59 -0.00441 0.32602 0.000001000.00000 89 D1 0.04002 0.01336 0.000001000.00000 90 D2 -0.00013 0.00700 0.000001000.00000 91 D3 -0.15949 0.06952 0.000001000.00000 92 D4 -0.11288 0.07394 0.000001000.00000 93 D5 -0.03219 0.01485 0.000001000.00000 94 D6 -0.11711 0.07676 0.000001000.00000 95 D7 -0.07051 0.08118 0.000001000.00000 96 D8 0.01019 0.02209 0.000001000.00000 97 D9 0.02204 0.00502 0.000001000.00000 98 D10 -0.01329 -0.02978 0.000001000.00000 99 D11 0.18285 -0.17119 0.000001000.00000 100 D12 -0.03056 -0.00517 0.000001000.00000 101 D13 0.05178 -0.00635 0.000001000.00000 102 D14 0.23111 -0.12724 0.000001000.00000 103 D15 0.01770 0.03878 0.000001000.00000 104 D16 0.10003 0.03760 0.000001000.00000 105 D17 -0.01902 -0.02530 0.000001000.00000 106 D18 -0.02088 -0.02897 0.000001000.00000 107 D19 0.11786 -0.02079 0.000001000.00000 108 D20 0.10314 -0.03123 0.000001000.00000 109 D21 -0.02672 -0.05658 0.000001000.00000 110 D22 -0.02859 -0.06026 0.000001000.00000 111 D23 0.11015 -0.05208 0.000001000.00000 112 D24 0.09543 -0.06252 0.000001000.00000 113 D25 0.00749 -0.01654 0.000001000.00000 114 D26 -0.00910 -0.04601 0.000001000.00000 115 D27 0.01469 0.01474 0.000001000.00000 116 D28 -0.00190 -0.01474 0.000001000.00000 117 D29 -0.01892 0.04482 0.000001000.00000 118 D30 -0.00712 0.06532 0.000001000.00000 119 D31 -0.00647 0.06757 0.000001000.00000 120 D32 0.00145 0.07134 0.000001000.00000 121 D33 0.01325 0.09184 0.000001000.00000 122 D34 0.01390 0.09409 0.000001000.00000 123 D35 0.04203 0.04594 0.000001000.00000 124 D36 0.05384 0.06645 0.000001000.00000 125 D37 0.05449 0.06869 0.000001000.00000 126 D38 0.03500 0.08310 0.000001000.00000 127 D39 0.04680 0.10361 0.000001000.00000 128 D40 0.04745 0.10585 0.000001000.00000 129 D41 0.05151 -0.03530 0.000001000.00000 130 D42 0.03149 -0.03889 0.000001000.00000 131 D43 -0.06802 0.01866 0.000001000.00000 132 D44 0.12223 -0.06402 0.000001000.00000 133 D45 0.10221 -0.06761 0.000001000.00000 134 D46 0.00270 -0.01006 0.000001000.00000 135 D47 0.06009 -0.03712 0.000001000.00000 136 D48 0.04006 -0.04071 0.000001000.00000 137 D49 -0.05945 0.01684 0.000001000.00000 138 D50 0.07251 -0.03381 0.000001000.00000 139 D51 0.01140 -0.06592 0.000001000.00000 140 D52 -0.01069 -0.08071 0.000001000.00000 141 D53 0.00578 -0.05097 0.000001000.00000 142 D54 0.00765 0.03777 0.000001000.00000 143 D55 0.02413 0.06750 0.000001000.00000 144 D56 -0.07491 -0.00086 0.000001000.00000 145 D57 -0.05843 0.02887 0.000001000.00000 146 D58 -0.07144 -0.07187 0.000001000.00000 147 D59 -0.05497 -0.04214 0.000001000.00000 148 D60 -0.04152 -0.00587 0.000001000.00000 149 D61 -0.04008 -0.01056 0.000001000.00000 150 D62 -0.03822 -0.01891 0.000001000.00000 151 D63 -0.01136 0.15385 0.000001000.00000 152 D64 -0.00992 0.14916 0.000001000.00000 153 D65 -0.00806 0.14081 0.000001000.00000 154 D66 -0.09772 0.02275 0.000001000.00000 155 D67 -0.09629 0.01806 0.000001000.00000 156 D68 -0.09443 0.00972 0.000001000.00000 157 D69 -0.12460 0.13216 0.000001000.00000 158 D70 -0.12317 0.12747 0.000001000.00000 159 D71 -0.12131 0.11913 0.000001000.00000 160 D72 -0.15141 0.16941 0.000001000.00000 161 D73 0.04535 0.01107 0.000001000.00000 162 D74 0.09492 -0.12188 0.000001000.00000 163 D75 -0.21749 0.04978 0.000001000.00000 164 D76 -0.02073 -0.10856 0.000001000.00000 165 D77 0.02885 -0.24151 0.000001000.00000 166 D78 -0.11758 0.19969 0.000001000.00000 167 D79 0.07918 0.04135 0.000001000.00000 168 D80 0.12876 -0.09160 0.000001000.00000 169 D81 0.06871 -0.09861 0.000001000.00000 170 D82 0.09241 -0.08728 0.000001000.00000 171 D83 0.04651 -0.01075 0.000001000.00000 172 D84 0.02747 -0.03324 0.000001000.00000 173 D85 0.02560 -0.03606 0.000001000.00000 174 D86 0.03546 -0.02652 0.000001000.00000 175 D87 0.01642 -0.04900 0.000001000.00000 176 D88 0.01455 -0.05182 0.000001000.00000 177 D89 0.02972 -0.02668 0.000001000.00000 178 D90 0.01069 -0.04917 0.000001000.00000 179 D91 0.00882 -0.05198 0.000001000.00000 180 D92 0.04822 -0.00980 0.000001000.00000 181 D93 0.04463 0.01140 0.000001000.00000 182 D94 -0.01971 -0.03916 0.000001000.00000 183 D95 -0.10467 0.02183 0.000001000.00000 184 D96 0.11541 -0.07979 0.000001000.00000 185 D97 0.03045 -0.01880 0.000001000.00000 186 D98 -0.12727 0.05319 0.000001000.00000 187 D99 -0.12697 0.09263 0.000001000.00000 188 D100 0.03887 -0.02579 0.000001000.00000 189 D101 0.03485 -0.01174 0.000001000.00000 190 D102 -0.03116 -0.04033 0.000001000.00000 191 D103 -0.04559 -0.05847 0.000001000.00000 192 D104 -0.03128 -0.01731 0.000001000.00000 193 D105 -0.04571 -0.03545 0.000001000.00000 194 D106 -0.13732 0.15503 0.000001000.00000 195 D107 -0.28630 -0.20411 0.000001000.00000 RFO step: Lambda0=3.008409564D-04 Lambda=-1.83709707D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.872 Iteration 1 RMS(Cart)= 0.03097609 RMS(Int)= 0.02219446 Iteration 2 RMS(Cart)= 0.00490205 RMS(Int)= 0.00953627 Iteration 3 RMS(Cart)= 0.00265483 RMS(Int)= 0.00577112 Iteration 4 RMS(Cart)= 0.00055334 RMS(Int)= 0.00572487 Iteration 5 RMS(Cart)= 0.00002390 RMS(Int)= 0.00572446 Iteration 6 RMS(Cart)= 0.00000508 RMS(Int)= 0.00572445 Iteration 7 RMS(Cart)= 0.00000023 RMS(Int)= 0.00572445 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27114 0.00144 0.00000 0.00102 0.00102 2.27215 R2 2.25973 0.00171 0.00000 0.01261 0.01261 2.27234 R3 2.57952 -0.00598 0.00000 -0.06668 -0.06770 2.51182 R4 2.87216 -0.00115 0.00000 0.00099 0.00261 2.87476 R5 2.84187 0.00051 0.00000 0.02022 0.01967 2.86154 R6 2.59492 0.00859 0.00000 0.03088 0.03140 2.62632 R7 2.84987 0.00004 0.00000 -0.00903 -0.00924 2.84063 R8 2.54641 0.00870 0.00000 0.03908 0.03911 2.58552 R9 2.02865 0.00012 0.00000 0.00049 0.00049 2.02914 R10 2.05734 -0.00449 0.00000 -0.02428 -0.02423 2.03310 R11 2.90867 0.00161 0.00000 0.00470 0.00494 2.91361 R12 2.88706 0.00304 0.00000 0.03280 0.02978 2.91684 R13 3.99735 0.00139 0.00000 0.03703 0.03699 4.03434 R14 2.62191 0.01142 0.00000 0.05613 0.05628 2.67819 R15 2.03018 0.00469 0.00000 0.02931 0.02681 2.05699 R16 2.85483 -0.00318 0.00000 -0.03502 -0.03424 2.82059 R17 4.98952 0.00291 0.00000 0.07973 0.07795 5.06747 R18 3.23664 0.00344 0.00000 0.14598 0.15001 3.38666 R19 2.02396 0.00012 0.00000 -0.00066 -0.00066 2.02329 R20 3.90667 0.00159 0.00000 0.07772 0.07767 3.98434 R21 4.76060 -0.00015 0.00000 0.03326 0.03361 4.79421 R22 2.04003 -0.00008 0.00000 -0.00006 -0.00006 2.03997 R23 2.06113 -0.00013 0.00000 0.00104 0.00104 2.06217 R24 2.94989 -0.00026 0.00000 -0.01175 -0.01041 2.93948 R25 2.04076 -0.00016 0.00000 -0.00148 -0.00148 2.03928 R26 2.04727 -0.00026 0.00000 -0.00180 -0.00180 2.04547 R27 2.09870 -0.00329 0.00000 -0.02336 -0.01988 2.07882 R28 2.81031 0.00225 0.00000 -0.00423 -0.00750 2.80281 R29 2.00386 0.00427 0.00000 -0.00561 -0.00495 1.99891 A1 2.19163 0.00081 0.00000 0.01843 0.01752 2.20915 A2 2.25354 -0.00390 0.00000 -0.04596 -0.04690 2.20663 A3 1.83778 0.00309 0.00000 0.02765 0.02953 1.86731 A4 2.05258 -0.00023 0.00000 -0.01361 -0.01350 2.03908 A5 2.43218 0.00132 0.00000 0.01209 0.01203 2.44421 A6 1.79388 -0.00105 0.00000 0.00389 0.00375 1.79763 A7 1.93343 0.00078 0.00000 -0.00333 -0.00541 1.92802 A8 2.09767 -0.00088 0.00000 0.00249 0.00235 2.10002 A9 2.08636 -0.00022 0.00000 -0.00300 -0.00289 2.08348 A10 2.09405 0.00107 0.00000 -0.00123 -0.00136 2.09269 A11 1.94816 -0.00136 0.00000 0.00655 0.00677 1.95493 A12 1.90624 0.00068 0.00000 0.00513 0.00519 1.91143 A13 1.80704 -0.00057 0.00000 -0.02275 -0.02202 1.78502 A14 1.41640 0.00007 0.00000 -0.01166 -0.01198 1.40442 A15 1.92620 0.00081 0.00000 0.00165 0.00206 1.92826 A16 1.89318 0.00057 0.00000 0.00228 0.00234 1.89552 A17 1.98070 -0.00028 0.00000 0.00614 0.00456 1.98526 A18 2.47345 -0.00152 0.00000 -0.00919 -0.00990 2.46355 A19 2.09450 -0.00050 0.00000 0.03843 0.05469 2.14920 A20 2.11072 -0.00118 0.00000 -0.00846 -0.00945 2.10128 A21 1.68767 -0.00159 0.00000 -0.03777 -0.03663 1.65105 A22 1.84029 0.00025 0.00000 -0.02498 -0.02684 1.81345 A23 2.04296 0.00235 0.00000 -0.01270 -0.03047 2.01250 A24 1.86241 -0.00022 0.00000 -0.01782 -0.01749 1.84492 A25 1.40435 -0.00047 0.00000 -0.01058 -0.01333 1.39102 A26 1.48956 0.00008 0.00000 -0.00228 -0.00114 1.48843 A27 2.05844 -0.00135 0.00000 0.00238 0.00274 2.06119 A28 2.12573 0.00041 0.00000 -0.00262 -0.00281 2.12292 A29 2.09596 0.00094 0.00000 -0.00102 -0.00135 2.09462 A30 1.91163 -0.00132 0.00000 -0.00648 -0.00651 1.90512 A31 1.82789 -0.00030 0.00000 -0.00689 -0.00705 1.82083 A32 1.97839 0.00210 0.00000 0.02057 0.02079 1.99918 A33 1.87941 0.00044 0.00000 -0.00119 -0.00121 1.87820 A34 1.92734 -0.00021 0.00000 -0.00093 -0.00102 1.92633 A35 1.93447 -0.00078 0.00000 -0.00635 -0.00637 1.92811 A36 1.95511 0.00157 0.00000 0.01642 0.01608 1.97119 A37 1.90151 -0.00038 0.00000 -0.01095 -0.01095 1.89056 A38 1.89709 -0.00036 0.00000 0.00192 0.00216 1.89925 A39 1.90789 -0.00094 0.00000 -0.00301 -0.00284 1.90504 A40 1.91337 -0.00028 0.00000 -0.00896 -0.00892 1.90445 A41 1.88763 0.00036 0.00000 0.00427 0.00419 1.89182 A42 2.05135 0.00059 0.00000 0.00088 0.00132 2.05267 A43 1.83304 -0.00164 0.00000 -0.02917 -0.02833 1.80472 A44 1.73417 -0.00047 0.00000 0.00492 0.00415 1.73832 A45 1.84139 0.00077 0.00000 0.01747 0.01758 1.85896 A46 2.04753 -0.00133 0.00000 -0.01900 -0.01937 2.02816 A47 3.56721 -0.00212 0.00000 -0.02425 -0.02418 3.54304 A48 2.01595 0.00159 0.00000 0.01844 0.01821 2.03416 A49 0.76976 0.00048 0.00000 -0.00266 -0.00385 0.76591 A50 1.00356 -0.00004 0.00000 -0.00888 -0.01018 0.99338 A51 2.72509 0.00081 0.00000 0.00441 -0.00011 2.72498 A52 1.92981 -0.00256 0.00000 -0.00163 -0.00130 1.92851 A53 2.32780 -0.00254 0.00000 -0.05128 -0.05588 2.27192 A54 1.60885 0.00185 0.00000 0.01449 0.01524 1.62408 A55 0.39784 0.00338 0.00000 0.05355 0.05630 0.45413 A56 4.25761 -0.00510 0.00000 -0.05291 -0.05718 4.20043 A57 2.85781 0.00163 0.00000 0.06968 0.05648 2.91429 A58 2.50154 -0.00562 0.00000 -0.07319 -0.07598 2.42555 A59 3.03261 -0.00490 0.00000 -0.06155 -0.06677 2.96584 D1 -2.81994 0.00060 0.00000 0.02572 0.02737 -2.79257 D2 0.34366 0.00118 0.00000 0.02059 0.01921 0.36287 D3 0.40437 0.00078 0.00000 0.02835 0.02950 0.43387 D4 -1.63548 0.00065 0.00000 0.02683 0.02696 -1.60853 D5 2.63175 -0.00094 0.00000 0.00839 0.00875 2.64050 D6 -2.76029 0.00025 0.00000 0.03489 0.03874 -2.72154 D7 1.48304 0.00013 0.00000 0.03337 0.03620 1.51924 D8 -0.53291 -0.00146 0.00000 0.01493 0.01799 -0.51492 D9 3.07154 -0.00008 0.00000 -0.03311 -0.03150 3.04005 D10 0.01267 -0.00050 0.00000 -0.05550 -0.05633 -0.04365 D11 0.05061 -0.00034 0.00000 -0.09857 -0.10709 -0.05648 D12 2.87068 0.00036 0.00000 0.04403 0.04227 2.91295 D13 0.01287 -0.00126 0.00000 -0.02565 -0.01421 -0.00134 D14 3.07956 0.00006 0.00000 -0.07043 -0.07493 3.00463 D15 -0.38356 0.00076 0.00000 0.07218 0.07444 -0.30912 D16 3.04182 -0.00087 0.00000 0.00249 0.01795 3.05977 D17 2.98102 -0.00063 0.00000 -0.02276 -0.02219 2.95883 D18 0.84622 -0.00123 0.00000 -0.03273 -0.03300 0.81322 D19 -1.26912 -0.00092 0.00000 -0.02984 -0.02871 -1.29783 D20 -1.63060 0.00025 0.00000 -0.01955 -0.01897 -1.64957 D21 -0.26895 -0.00088 0.00000 -0.04121 -0.04073 -0.30968 D22 -2.40375 -0.00147 0.00000 -0.05117 -0.05154 -2.45529 D23 1.76410 -0.00117 0.00000 -0.04828 -0.04726 1.71684 D24 1.40261 0.00000 0.00000 -0.03799 -0.03751 1.36510 D25 -0.15132 -0.00031 0.00000 -0.00344 -0.00259 -0.15391 D26 2.90646 -0.00030 0.00000 -0.02073 -0.02020 2.88626 D27 3.09913 0.00002 0.00000 0.01519 0.01615 3.11528 D28 -0.12628 0.00003 0.00000 -0.00210 -0.00146 -0.12774 D29 -0.84571 -0.00052 0.00000 0.02277 0.02305 -0.82265 D30 -2.95874 -0.00009 0.00000 0.02341 0.02381 -2.93493 D31 1.27122 -0.00010 0.00000 0.02336 0.02373 1.29495 D32 -2.99363 0.00019 0.00000 0.01004 0.00964 -2.98400 D33 1.17652 0.00062 0.00000 0.01068 0.01039 1.18691 D34 -0.87671 0.00061 0.00000 0.01064 0.01031 -0.86640 D35 1.16045 -0.00095 0.00000 0.00149 0.00178 1.16223 D36 -0.95258 -0.00052 0.00000 0.00213 0.00253 -0.95005 D37 -3.00581 -0.00053 0.00000 0.00209 0.00245 -3.00336 D38 0.90490 -0.00036 0.00000 0.00431 0.00391 0.90880 D39 -1.20813 0.00007 0.00000 0.00495 0.00466 -1.20347 D40 3.02182 0.00006 0.00000 0.00491 0.00458 3.02640 D41 -2.79784 0.00209 0.00000 0.02737 0.02654 -2.77131 D42 -0.76251 0.00091 0.00000 0.00361 0.00411 -0.75839 D43 1.41881 0.00341 0.00000 0.03616 0.03624 1.45505 D44 -0.72640 0.00050 0.00000 0.02428 0.02416 -0.70224 D45 1.30894 -0.00068 0.00000 0.00052 0.00173 1.31067 D46 -2.79293 0.00182 0.00000 0.03307 0.03386 -2.75907 D47 1.42097 0.00176 0.00000 0.03226 0.03168 1.45265 D48 -2.82688 0.00059 0.00000 0.00850 0.00926 -2.81762 D49 -0.64557 0.00308 0.00000 0.04105 0.04139 -0.60418 D50 2.39433 0.00077 0.00000 -0.00325 -0.00247 2.39186 D51 0.47603 0.00000 0.00000 0.00609 0.00707 0.48310 D52 2.89526 -0.00152 0.00000 -0.03227 -0.02943 2.86583 D53 -0.16400 -0.00150 0.00000 -0.01520 -0.01204 -0.17604 D54 -0.53569 0.00155 0.00000 0.03548 0.03505 -0.50065 D55 2.68823 0.00157 0.00000 0.05254 0.05244 2.74067 D56 0.91067 0.00002 0.00000 0.00050 -0.00202 0.90865 D57 -2.14859 0.00004 0.00000 0.01757 0.01537 -2.13322 D58 1.10255 0.00143 0.00000 0.01457 0.01454 1.11710 D59 -1.95671 0.00145 0.00000 0.03163 0.03193 -1.92478 D60 2.60677 -0.00071 0.00000 -0.02160 -0.02166 2.58511 D61 -1.66503 -0.00097 0.00000 -0.02950 -0.02956 -1.69459 D62 0.44577 -0.00094 0.00000 -0.03022 -0.03035 0.41542 D63 -0.81596 0.00184 0.00000 0.05239 0.05144 -0.76452 D64 1.19543 0.00159 0.00000 0.04449 0.04354 1.23896 D65 -2.97696 0.00161 0.00000 0.04378 0.04275 -2.93421 D66 0.99880 0.00126 0.00000 0.02783 0.02766 1.02645 D67 3.01018 0.00101 0.00000 0.01992 0.01976 3.02994 D68 -1.16220 0.00103 0.00000 0.01921 0.01897 -1.14323 D69 0.77023 -0.00096 0.00000 0.00962 0.01089 0.78112 D70 2.78161 -0.00122 0.00000 0.00171 0.00299 2.78460 D71 -1.39077 -0.00119 0.00000 0.00100 0.00220 -1.38857 D72 2.19757 0.00093 0.00000 0.14293 0.15218 2.34975 D73 -0.64344 0.00060 0.00000 0.01058 0.01299 -0.63045 D74 2.26842 0.00227 0.00000 0.00027 -0.01482 2.25360 D75 0.03122 0.00226 0.00000 0.12352 0.11378 0.14500 D76 -2.80979 0.00193 0.00000 -0.00883 -0.02541 -2.83520 D77 0.10207 0.00360 0.00000 -0.01914 -0.05322 0.04885 D78 -1.98528 -0.00009 0.00000 0.13870 0.14772 -1.83756 D79 1.45690 -0.00042 0.00000 0.00635 0.00853 1.46543 D80 -1.91443 0.00126 0.00000 -0.00396 -0.01928 -1.93371 D81 -0.91023 0.00212 0.00000 0.00346 -0.01150 -0.92173 D82 1.19878 0.00093 0.00000 -0.00771 -0.02316 1.17562 D83 0.27169 -0.00035 0.00000 -0.00411 -0.00384 0.26785 D84 2.38104 -0.00045 0.00000 -0.00928 -0.00915 2.37188 D85 -1.83582 -0.00074 0.00000 -0.01118 -0.01098 -1.84680 D86 -1.88070 0.00001 0.00000 -0.00991 -0.00983 -1.89053 D87 0.22865 -0.00009 0.00000 -0.01509 -0.01515 0.21350 D88 2.29497 -0.00037 0.00000 -0.01699 -0.01697 2.27800 D89 2.32125 0.00010 0.00000 -0.00377 -0.00364 2.31760 D90 -1.85260 0.00000 0.00000 -0.00894 -0.00896 -1.86155 D91 0.21373 -0.00028 0.00000 -0.01084 -0.01078 0.20295 D92 2.17872 0.00023 0.00000 -0.00519 -0.00442 2.17431 D93 1.69006 0.00156 0.00000 0.00212 0.00225 1.69232 D94 0.57552 -0.00095 0.00000 -0.06855 -0.07216 0.50336 D95 -2.69436 -0.00046 0.00000 -0.01211 -0.01335 -2.70771 D96 2.80546 -0.00137 0.00000 -0.07514 -0.07891 2.72655 D97 -0.46443 -0.00088 0.00000 -0.01870 -0.02009 -0.48452 D98 -2.56510 -0.00112 0.00000 -0.01754 -0.01575 -2.58085 D99 -2.75557 -0.00258 0.00000 -0.00003 0.01569 -2.73988 D100 2.53684 -0.00104 0.00000 -0.04430 -0.04834 2.48850 D101 2.27914 -0.00038 0.00000 -0.04219 -0.04665 2.23249 D102 -0.85933 0.00146 0.00000 0.01635 0.01735 -0.84198 D103 -1.27004 0.00094 0.00000 0.03851 0.04829 -1.22175 D104 -0.97077 0.00145 0.00000 0.00989 0.01135 -0.95942 D105 -1.38148 0.00093 0.00000 0.03205 0.04229 -1.33919 D106 3.10218 -0.00058 0.00000 0.08157 0.09027 -3.09073 D107 2.61713 0.00345 0.00000 0.47658 0.43609 3.05321 Item Value Threshold Converged? Maximum Force 0.011415 0.000450 NO RMS Force 0.002009 0.000300 NO Maximum Displacement 0.219490 0.001800 NO RMS Displacement 0.034164 0.001200 NO Predicted change in Energy=-9.595708D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.424063 1.289787 -0.606491 2 8 0 0.775138 5.597713 -0.071611 3 6 0 0.861724 4.458505 -0.446636 4 6 0 0.391939 2.172808 -0.595875 5 8 0 -0.136635 3.591771 -0.583839 6 6 0 4.467709 3.731338 -1.300796 7 6 0 3.472414 4.263204 -0.307768 8 6 0 4.326233 1.595490 -0.240072 9 6 0 4.797103 2.403390 -1.305032 10 1 0 4.829191 4.375017 -2.080542 11 1 0 5.313943 1.955628 -2.128891 12 1 0 4.317763 0.507643 -0.277162 13 1 0 3.446159 5.338726 -0.299806 14 6 0 4.078895 2.189945 1.106510 15 1 0 3.262811 1.665920 1.580573 16 1 0 4.986169 1.967562 1.670628 17 6 0 3.806041 3.721302 1.096592 18 1 0 2.974545 3.936983 1.749771 19 1 0 4.678951 4.239352 1.472465 20 6 0 2.134101 3.742106 -0.873324 21 1 0 2.168096 3.908381 -1.960215 22 6 0 1.767702 2.351036 -0.512068 23 1 0 2.543937 1.638030 -0.422781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.503599 0.000000 3 C 3.423386 1.202471 0.000000 4 C 1.202371 3.485924 2.338243 0.000000 5 O 2.319969 2.262191 1.329200 1.514262 0.000000 6 C 5.511140 4.316172 3.776439 4.420162 4.661919 7 C 4.910496 3.018606 2.621665 3.733911 3.681341 8 C 4.774205 5.353172 4.499149 3.992314 4.901072 9 C 5.384110 5.282162 4.521896 4.467835 5.125831 10 H 6.268025 4.686804 4.291550 5.171379 5.245285 11 H 5.973755 6.172353 5.377418 5.159790 5.896859 12 H 4.817169 6.204938 5.251879 4.276266 5.426561 13 H 5.609508 2.693232 2.734164 4.408963 3.996115 14 C 4.901151 4.890364 4.231880 4.061041 4.753218 15 H 4.303227 4.937330 4.203965 3.638100 4.466521 16 H 5.908914 5.826335 5.262951 5.126999 5.827847 17 C 5.167836 3.751265 3.404999 4.113195 4.287810 18 H 4.910209 3.303460 3.091958 3.909504 3.904401 19 H 6.250019 4.412377 4.278107 5.189134 5.276136 20 C 3.553769 2.435734 1.521260 2.361102 2.294045 21 H 3.925416 2.891539 2.073683 2.833438 2.703042 22 C 2.437006 3.423462 2.294885 1.389789 2.273999 23 H 2.994001 4.350984 3.284126 2.224196 3.320920 6 7 8 9 10 6 C 0.000000 7 C 1.503196 0.000000 8 C 2.388932 2.801837 0.000000 9 C 1.368197 2.491635 1.417237 0.000000 10 H 1.073776 2.235189 3.371360 2.118905 0.000000 11 H 2.134244 3.468808 2.161691 1.070681 2.467948 12 H 3.385634 3.849648 1.088512 2.209104 4.297710 13 H 2.151568 1.075872 3.845767 3.384040 2.452047 14 C 2.884821 2.581938 1.492594 2.525256 3.936341 15 H 3.744332 3.218019 2.109639 3.350318 4.816276 16 H 3.494147 3.387547 2.055414 3.013344 4.460017 17 C 2.487041 1.541814 2.564439 2.913227 3.401229 18 H 3.402616 2.141906 3.356952 3.873687 4.278187 19 H 2.827309 2.150705 3.169732 3.331547 3.558769 20 C 2.372462 1.543528 3.132797 3.011663 3.020175 21 H 2.398833 2.134883 3.600822 3.099345 2.704376 22 C 3.133267 2.569857 2.681588 3.131901 3.991155 23 H 2.975525 2.786904 1.792142 2.537893 3.932131 11 12 13 14 15 11 H 0.000000 12 H 2.553024 0.000000 13 H 4.275456 4.909132 0.000000 14 C 3.471033 2.191289 3.506124 0.000000 15 H 4.248670 2.430167 4.130248 1.079504 0.000000 16 H 3.813649 2.524286 4.197498 1.091252 1.751874 17 C 3.974307 3.532233 2.166911 1.555507 2.180351 18 H 4.943943 4.203935 2.527464 2.164605 2.295528 19 H 4.311424 4.137306 2.422673 2.166578 2.939335 20 C 3.857376 3.947853 2.144671 3.179806 3.406779 21 H 3.706488 4.361050 2.536984 4.001122 4.331768 22 C 3.917434 3.155328 3.433448 2.826191 2.661557 23 H 3.268732 2.108421 3.811074 2.235942 2.128612 16 17 18 19 20 16 H 0.000000 17 C 2.190394 0.000000 18 H 2.816294 1.079142 0.000000 19 H 2.301017 1.082418 1.753091 0.000000 20 C 4.213667 2.583870 2.761331 3.496604 0.000000 21 H 4.989122 3.473029 3.796732 4.265821 1.100062 22 C 3.907653 2.936025 3.014567 3.997434 1.483182 23 H 3.233489 2.870788 3.192271 3.862269 2.190454 21 22 23 21 H 0.000000 22 C 2.163970 0.000000 23 H 2.767572 1.057777 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.542756 2.192128 0.001669 2 8 0 -1.832705 -2.246142 -0.281147 3 6 0 -1.636517 -1.108683 0.055951 4 6 0 -1.839180 1.220590 0.084080 5 8 0 -2.531293 -0.126244 0.086977 6 6 0 1.963821 -0.767556 1.143462 7 6 0 0.982169 -1.225179 0.101091 8 6 0 2.150934 1.319051 -0.004606 9 6 0 2.448312 0.511802 1.121661 10 1 0 2.191892 -1.412293 1.971286 11 1 0 2.957542 0.933871 1.963624 12 1 0 2.269869 2.401035 -0.009310 13 1 0 0.828324 -2.289552 0.131821 14 6 0 1.926765 0.695976 -1.342276 15 1 0 1.213290 1.289004 -1.894182 16 1 0 2.890422 0.785002 -1.846528 17 6 0 1.473032 -0.791120 -1.294559 18 1 0 0.668203 -0.938441 -1.998188 19 1 0 2.301438 -1.424022 -1.585777 20 6 0 -0.319786 -0.526340 0.547201 21 1 0 -0.380042 -0.645152 1.639166 22 6 0 -0.492038 0.879776 0.107886 23 1 0 0.368024 1.492710 0.048759 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2981671 0.6935946 0.5529297 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 798.8000149571 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 4.17D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\final project\Dielsalder_react_prod_ENDO_Qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999756 -0.021795 0.000513 0.003493 Ang= -2.53 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.519410682 A.U. after 16 cycles NFock= 16 Conv=0.49D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001782019 0.000305138 0.000398935 2 8 -0.001042632 -0.001490413 -0.001556164 3 6 0.011858327 0.016446974 0.005252807 4 6 0.006723312 -0.001526756 0.004392620 5 8 -0.007677482 -0.008897662 -0.000236964 6 6 0.002817389 -0.009802664 0.002491743 7 6 -0.003501791 -0.002407579 0.003209132 8 6 0.014469439 0.010232282 -0.005560619 9 6 -0.006342350 -0.004034524 0.010852462 10 1 -0.001082827 -0.001147778 -0.001273394 11 1 -0.000720441 0.000069230 -0.000271912 12 1 0.003844535 0.009910047 -0.006538877 13 1 0.001682839 0.004111919 -0.000120024 14 6 -0.004138951 0.001422756 0.002232955 15 1 0.000830320 -0.000504958 0.001136477 16 1 0.000411957 0.000204444 0.000696523 17 6 -0.000289115 -0.001043438 -0.002026138 18 1 -0.000291810 -0.000531124 0.000408452 19 1 -0.000276860 0.001290152 0.000088703 20 6 0.002778464 -0.000782289 -0.001639858 21 1 0.001653992 -0.001436305 -0.002799737 22 6 -0.009203974 0.008196445 -0.004558542 23 1 -0.014284359 -0.018583894 -0.004578580 ------------------------------------------------------------------- Cartesian Forces: Max 0.018583894 RMS 0.005763799 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016224155 RMS 0.002475212 Search for a saddle point. Step number 67 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 66 67 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.14760 -0.01042 0.00180 0.00506 0.01084 Eigenvalues --- 0.01390 0.01500 0.01936 0.01950 0.02197 Eigenvalues --- 0.02498 0.02710 0.03290 0.03357 0.03498 Eigenvalues --- 0.03774 0.03987 0.04007 0.04260 0.04287 Eigenvalues --- 0.04531 0.05049 0.06202 0.06614 0.06820 Eigenvalues --- 0.07804 0.08049 0.08152 0.08473 0.09458 Eigenvalues --- 0.11608 0.12103 0.12376 0.12676 0.13434 Eigenvalues --- 0.14403 0.15820 0.17220 0.18720 0.19672 Eigenvalues --- 0.22274 0.22910 0.23778 0.24461 0.24720 Eigenvalues --- 0.25573 0.27617 0.28185 0.28782 0.29645 Eigenvalues --- 0.29934 0.30037 0.30699 0.30995 0.32323 Eigenvalues --- 0.34288 0.34674 0.35613 0.35651 0.44706 Eigenvalues --- 0.55780 0.85552 0.869321000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: A59 A58 A56 A55 A53 1 0.38769 0.35931 0.24906 -0.22957 0.22353 D63 D64 R17 D65 D103 1 0.15262 0.15022 0.14567 0.14422 -0.13811 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00159 -0.01147 -0.00937 -0.14760 2 R2 -0.00159 0.00275 0.00978 -0.01042 3 R3 -0.00891 0.00135 0.00115 0.00180 4 R4 0.01199 0.00600 0.00179 0.00506 5 R5 0.02832 0.02200 -0.00038 0.01084 6 R6 -0.00348 0.00792 0.00004 0.01390 7 R7 0.00035 0.01288 0.00026 0.01500 8 R8 -0.00878 0.00576 0.00064 0.01936 9 R9 -0.00211 0.00081 -0.00077 0.01950 10 R10 -0.03113 0.00066 0.00076 0.02197 11 R11 0.01232 0.00043 0.00026 0.02498 12 R12 -0.13423 0.04665 0.00027 0.02710 13 R13 -0.16640 0.02690 -0.00123 0.03290 14 R14 -0.02269 -0.05681 0.00218 0.03357 15 R15 0.00384 0.08940 -0.00036 0.03498 16 R16 -0.03850 -0.01040 -0.00031 0.03774 17 R17 -0.09062 0.14567 0.00058 0.03987 18 R18 -0.12828 -0.09675 -0.00006 0.04007 19 R19 -0.00245 -0.00038 -0.00191 0.04260 20 R20 -0.16741 -0.01488 0.00019 0.04287 21 R21 -0.02311 -0.01131 0.00029 0.04531 22 R22 -0.00431 -0.00506 0.00090 0.05049 23 R23 -0.00304 0.00543 0.00024 0.06202 24 R24 -0.01733 -0.00354 -0.00196 0.06614 25 R25 -0.00435 0.00084 0.00243 0.06820 26 R26 -0.00402 -0.00052 0.00102 0.07804 27 R27 0.04427 -0.02483 0.00115 0.08049 28 R28 -0.00157 0.01631 -0.00048 0.08152 29 R29 0.01463 -0.08452 0.00652 0.08473 30 A1 0.00760 0.00255 -0.00828 0.09458 31 A2 -0.01343 -0.01459 0.00029 0.11608 32 A3 0.00635 0.01188 0.00135 0.12103 33 A4 0.00206 -0.00086 -0.00155 0.12376 34 A5 0.00322 0.02340 0.00339 0.12676 35 A6 -0.00261 -0.02101 -0.00143 0.13434 36 A7 -0.00551 0.00385 0.00021 0.14403 37 A8 -0.00247 0.00935 -0.00232 0.15820 38 A9 0.00564 -0.00722 0.00360 0.17220 39 A10 -0.00427 -0.00576 0.00387 0.18720 40 A11 -0.02309 -0.04202 0.00996 0.19672 41 A12 -0.00326 -0.00160 0.00432 0.22274 42 A13 0.13715 0.00597 -0.00851 0.22910 43 A14 0.08172 0.02922 0.00625 0.23778 44 A15 0.01516 0.01937 0.00493 0.24461 45 A16 0.05993 0.01507 -0.00075 0.24720 46 A17 -0.18149 0.00023 -0.01019 0.25573 47 A18 -0.14692 0.00142 0.00510 0.27617 48 A19 0.01996 0.05333 -0.00681 0.28185 49 A20 0.05332 0.03901 -0.00317 0.28782 50 A21 0.12134 -0.00424 -0.00006 0.29645 51 A22 0.13844 -0.08804 -0.00296 0.29934 52 A23 -0.06571 -0.06270 0.00002 0.30037 53 A24 -0.03483 -0.11710 0.00083 0.30699 54 A25 -0.13493 -0.01860 0.00539 0.30995 55 A26 -0.16268 -0.07135 -0.00857 0.32323 56 A27 -0.01383 -0.00928 -0.01100 0.34288 57 A28 0.00347 -0.00657 0.00306 0.34674 58 A29 0.00851 0.01299 -0.00249 0.35613 59 A30 0.02730 0.01208 0.00089 0.35651 60 A31 -0.01055 -0.00502 -0.01018 0.44706 61 A32 -0.02971 -0.01251 -0.00435 0.55780 62 A33 -0.00539 -0.00456 0.00172 0.85552 63 A34 -0.00152 0.00607 -0.00183 0.86932 64 A35 0.02083 0.00370 0.000001000.00000 65 A36 0.01027 0.01330 0.000001000.00000 66 A37 -0.01944 -0.01498 0.000001000.00000 67 A38 0.01452 0.00831 0.000001000.00000 68 A39 -0.00351 -0.01479 0.000001000.00000 69 A40 -0.00382 0.00704 0.000001000.00000 70 A41 0.00172 0.00064 0.000001000.00000 71 A42 0.07023 -0.01083 0.000001000.00000 72 A43 -0.00995 0.00098 0.000001000.00000 73 A44 -0.00120 -0.01944 0.000001000.00000 74 A45 -0.05663 0.00294 0.000001000.00000 75 A46 0.06717 -0.02962 0.000001000.00000 76 A47 -0.01116 -0.01846 0.000001000.00000 77 A48 -0.08642 0.06075 0.000001000.00000 78 A49 0.01155 0.00813 0.000001000.00000 79 A50 -0.01504 0.03366 0.000001000.00000 80 A51 0.01207 -0.00841 0.000001000.00000 81 A52 0.01004 0.02553 0.000001000.00000 82 A53 0.02911 0.22353 0.000001000.00000 83 A54 -0.03578 -0.01094 0.000001000.00000 84 A55 -0.02264 -0.22957 0.000001000.00000 85 A56 0.03914 0.24906 0.000001000.00000 86 A57 -0.06949 0.04304 0.000001000.00000 87 A58 0.02296 0.35931 0.000001000.00000 88 A59 0.04582 0.38769 0.000001000.00000 89 D1 0.04484 0.00002 0.000001000.00000 90 D2 0.00555 0.01161 0.000001000.00000 91 D3 -0.16061 0.07181 0.000001000.00000 92 D4 -0.12037 0.07323 0.000001000.00000 93 D5 -0.03395 0.01249 0.000001000.00000 94 D6 -0.12118 0.06041 0.000001000.00000 95 D7 -0.08094 0.06183 0.000001000.00000 96 D8 0.00548 0.00109 0.000001000.00000 97 D9 0.01758 0.00838 0.000001000.00000 98 D10 -0.01654 -0.01199 0.000001000.00000 99 D11 0.18498 -0.11417 0.000001000.00000 100 D12 -0.02815 -0.01845 0.000001000.00000 101 D13 0.04135 -0.06149 0.000001000.00000 102 D14 0.23223 -0.08811 0.000001000.00000 103 D15 0.01910 0.00761 0.000001000.00000 104 D16 0.08859 -0.03543 0.000001000.00000 105 D17 -0.02219 -0.02509 0.000001000.00000 106 D18 -0.02344 -0.01995 0.000001000.00000 107 D19 0.11382 -0.02271 0.000001000.00000 108 D20 0.10591 -0.03161 0.000001000.00000 109 D21 -0.03239 -0.05830 0.000001000.00000 110 D22 -0.03363 -0.05316 0.000001000.00000 111 D23 0.10363 -0.05592 0.000001000.00000 112 D24 0.09571 -0.06482 0.000001000.00000 113 D25 0.00697 -0.02561 0.000001000.00000 114 D26 -0.01355 -0.05728 0.000001000.00000 115 D27 0.01649 0.00787 0.000001000.00000 116 D28 -0.00402 -0.02380 0.000001000.00000 117 D29 -0.01741 0.04029 0.000001000.00000 118 D30 -0.00609 0.06079 0.000001000.00000 119 D31 -0.00531 0.06380 0.000001000.00000 120 D32 0.00375 0.08138 0.000001000.00000 121 D33 0.01507 0.10189 0.000001000.00000 122 D34 0.01585 0.10489 0.000001000.00000 123 D35 0.04483 0.04678 0.000001000.00000 124 D36 0.05615 0.06728 0.000001000.00000 125 D37 0.05693 0.07029 0.000001000.00000 126 D38 0.03407 0.08835 0.000001000.00000 127 D39 0.04539 0.10885 0.000001000.00000 128 D40 0.04617 0.11186 0.000001000.00000 129 D41 0.05462 -0.04322 0.000001000.00000 130 D42 0.04171 -0.04609 0.000001000.00000 131 D43 -0.05938 0.01829 0.000001000.00000 132 D44 0.12291 -0.08161 0.000001000.00000 133 D45 0.11001 -0.08449 0.000001000.00000 134 D46 0.00892 -0.02011 0.000001000.00000 135 D47 0.06147 -0.04507 0.000001000.00000 136 D48 0.04856 -0.04795 0.000001000.00000 137 D49 -0.05253 0.01643 0.000001000.00000 138 D50 0.08155 -0.03952 0.000001000.00000 139 D51 0.02206 -0.07403 0.000001000.00000 140 D52 -0.02016 -0.11930 0.000001000.00000 141 D53 0.00028 -0.08701 0.000001000.00000 142 D54 0.01334 0.03543 0.000001000.00000 143 D55 0.03378 0.06772 0.000001000.00000 144 D56 -0.07333 0.01084 0.000001000.00000 145 D57 -0.05289 0.04313 0.000001000.00000 146 D58 -0.08293 -0.09158 0.000001000.00000 147 D59 -0.06249 -0.05929 0.000001000.00000 148 D60 -0.04761 -0.00377 0.000001000.00000 149 D61 -0.04702 -0.00618 0.000001000.00000 150 D62 -0.04541 -0.01218 0.000001000.00000 151 D63 -0.00739 0.15262 0.000001000.00000 152 D64 -0.00680 0.15022 0.000001000.00000 153 D65 -0.00519 0.14422 0.000001000.00000 154 D66 -0.10063 0.01953 0.000001000.00000 155 D67 -0.10003 0.01713 0.000001000.00000 156 D68 -0.09842 0.01113 0.000001000.00000 157 D69 -0.11630 0.13790 0.000001000.00000 158 D70 -0.11570 0.13550 0.000001000.00000 159 D71 -0.11409 0.12950 0.000001000.00000 160 D72 -0.15233 0.09271 0.000001000.00000 161 D73 0.04630 0.00143 0.000001000.00000 162 D74 0.09653 -0.02650 0.000001000.00000 163 D75 -0.21280 0.07258 0.000001000.00000 164 D76 -0.01417 -0.01870 0.000001000.00000 165 D77 0.03606 -0.04663 0.000001000.00000 166 D78 -0.11630 0.13328 0.000001000.00000 167 D79 0.08233 0.04200 0.000001000.00000 168 D80 0.13256 0.01407 0.000001000.00000 169 D81 0.07117 -0.00014 0.000001000.00000 170 D82 0.09409 0.01882 0.000001000.00000 171 D83 0.05119 -0.01193 0.000001000.00000 172 D84 0.03081 -0.03253 0.000001000.00000 173 D85 0.02863 -0.03625 0.000001000.00000 174 D86 0.03836 -0.02346 0.000001000.00000 175 D87 0.01798 -0.04406 0.000001000.00000 176 D88 0.01581 -0.04777 0.000001000.00000 177 D89 0.03288 -0.02397 0.000001000.00000 178 D90 0.01251 -0.04457 0.000001000.00000 179 D91 0.01033 -0.04829 0.000001000.00000 180 D92 0.04786 -0.01053 0.000001000.00000 181 D93 0.04346 0.01396 0.000001000.00000 182 D94 -0.01703 -0.00433 0.000001000.00000 183 D95 -0.10030 0.03270 0.000001000.00000 184 D96 0.11014 -0.04997 0.000001000.00000 185 D97 0.02687 -0.01295 0.000001000.00000 186 D98 -0.12142 0.04942 0.000001000.00000 187 D99 -0.13226 0.00822 0.000001000.00000 188 D100 0.03765 -0.00378 0.000001000.00000 189 D101 0.03393 0.01253 0.000001000.00000 190 D102 -0.04007 -0.06307 0.000001000.00000 191 D103 -0.06980 -0.13811 0.000001000.00000 192 D104 -0.04031 -0.03789 0.000001000.00000 193 D105 -0.07004 -0.11293 0.000001000.00000 194 D106 -0.13149 0.07350 0.000001000.00000 195 D107 -0.27854 -0.11002 0.000001000.00000 RFO step: Lambda0=5.929861604D-04 Lambda=-1.77315229D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.702 Iteration 1 RMS(Cart)= 0.03318232 RMS(Int)= 0.01153765 Iteration 2 RMS(Cart)= 0.00441363 RMS(Int)= 0.00349078 Iteration 3 RMS(Cart)= 0.00040808 RMS(Int)= 0.00344728 Iteration 4 RMS(Cart)= 0.00000988 RMS(Int)= 0.00344720 Iteration 5 RMS(Cart)= 0.00000074 RMS(Int)= 0.00344720 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27215 -0.00144 0.00000 0.00251 0.00251 2.27466 R2 2.27234 -0.00182 0.00000 -0.00344 -0.00344 2.26890 R3 2.51182 0.01216 0.00000 0.04027 0.04119 2.55301 R4 2.87476 0.00066 0.00000 0.00725 0.00733 2.88210 R5 2.86154 0.00111 0.00000 0.02005 0.02082 2.88236 R6 2.62632 -0.00851 0.00000 -0.04095 -0.04150 2.58482 R7 2.84063 -0.00031 0.00000 -0.00808 -0.00718 2.83345 R8 2.58552 -0.00820 0.00000 -0.01127 -0.01065 2.57487 R9 2.02914 -0.00013 0.00000 0.00062 0.00062 2.02976 R10 2.03310 0.00323 0.00000 0.00886 0.00908 2.04218 R11 2.91361 -0.00254 0.00000 -0.01074 -0.01075 2.90286 R12 2.91684 -0.00354 0.00000 0.00218 0.00236 2.91920 R13 4.03434 -0.00049 0.00000 0.01119 0.01121 4.04556 R14 2.67819 -0.01622 0.00000 -0.08475 -0.08498 2.59321 R15 2.05699 -0.00692 0.00000 -0.01794 -0.01590 2.04109 R16 2.82059 0.00496 0.00000 0.01390 0.01436 2.83495 R17 5.06747 0.00348 0.00000 0.11192 0.11047 5.17793 R18 3.38666 0.00707 0.00000 0.17633 0.17385 3.56051 R19 2.02329 -0.00017 0.00000 0.00014 0.00014 2.02343 R20 3.98434 -0.00039 0.00000 0.08988 0.09026 4.07460 R21 4.79421 0.00084 0.00000 0.02490 0.02513 4.81933 R22 2.03997 0.00012 0.00000 -0.00193 -0.00193 2.03803 R23 2.06217 0.00066 0.00000 0.00479 0.00479 2.06696 R24 2.93948 -0.00080 0.00000 -0.00180 -0.00147 2.93801 R25 2.03928 0.00037 0.00000 0.00123 0.00123 2.04051 R26 2.04547 0.00043 0.00000 0.00183 0.00183 2.04731 R27 2.07882 0.00229 0.00000 0.01276 0.01345 2.09227 R28 2.80281 0.00174 0.00000 0.00519 0.00406 2.80687 R29 1.99891 0.00249 0.00000 -0.00714 -0.00664 1.99227 A1 2.20915 0.00103 0.00000 -0.00256 -0.00234 2.20681 A2 2.20663 0.00334 0.00000 0.00758 0.00781 2.21445 A3 1.86731 -0.00436 0.00000 -0.00488 -0.00539 1.86192 A4 2.03908 0.00112 0.00000 -0.00565 -0.00487 2.03421 A5 2.44421 -0.00149 0.00000 -0.00077 -0.00004 2.44417 A6 1.79763 0.00040 0.00000 0.00675 0.00525 1.80288 A7 1.92802 -0.00002 0.00000 -0.00518 -0.00525 1.92276 A8 2.10002 0.00133 0.00000 0.00746 0.00759 2.10761 A9 2.08348 0.00006 0.00000 -0.00282 -0.00306 2.08042 A10 2.09269 -0.00143 0.00000 -0.00823 -0.00858 2.08412 A11 1.95493 0.00086 0.00000 -0.00407 -0.00407 1.95086 A12 1.91143 -0.00062 0.00000 0.01256 0.01216 1.92359 A13 1.78502 -0.00069 0.00000 -0.00880 -0.00812 1.77690 A14 1.40442 -0.00106 0.00000 -0.01644 -0.01598 1.38844 A15 1.92826 -0.00002 0.00000 0.00754 0.00789 1.93615 A16 1.89552 -0.00033 0.00000 0.00132 0.00125 1.89677 A17 1.98526 0.00080 0.00000 -0.01009 -0.01073 1.97453 A18 2.46355 0.00113 0.00000 -0.01163 -0.01216 2.45139 A19 2.14920 -0.00394 0.00000 -0.02278 -0.01343 2.13577 A20 2.10128 0.00143 0.00000 0.02946 0.02934 2.13061 A21 1.65105 0.00131 0.00000 0.00047 0.00130 1.65234 A22 1.81345 0.00235 0.00000 -0.00946 -0.01258 1.80087 A23 2.01250 0.00244 0.00000 0.00244 -0.00788 2.00462 A24 1.84492 0.00048 0.00000 -0.01756 -0.01901 1.82591 A25 1.39102 -0.00067 0.00000 -0.01799 -0.01890 1.37211 A26 1.48843 0.00010 0.00000 -0.00079 0.00000 1.48842 A27 2.06119 0.00205 0.00000 0.00087 0.00018 2.06137 A28 2.12292 -0.00106 0.00000 -0.00811 -0.00781 2.11511 A29 2.09462 -0.00095 0.00000 0.00604 0.00630 2.10092 A30 1.90512 0.00089 0.00000 0.01090 0.01102 1.91614 A31 1.82083 0.00077 0.00000 -0.00543 -0.00593 1.81490 A32 1.99918 -0.00185 0.00000 -0.00905 -0.00857 1.99061 A33 1.87820 -0.00067 0.00000 -0.00721 -0.00708 1.87113 A34 1.92633 0.00158 0.00000 0.01334 0.01246 1.93879 A35 1.92811 -0.00073 0.00000 -0.00366 -0.00313 1.92497 A36 1.97119 -0.00119 0.00000 -0.00321 -0.00399 1.96720 A37 1.89056 0.00073 0.00000 0.00067 0.00064 1.89120 A38 1.89925 -0.00024 0.00000 0.00054 0.00103 1.90029 A39 1.90504 0.00107 0.00000 -0.00060 -0.00063 1.90441 A40 1.90445 -0.00006 0.00000 0.00483 0.00533 1.90978 A41 1.89182 -0.00029 0.00000 -0.00229 -0.00242 1.88941 A42 2.05267 -0.00288 0.00000 -0.03534 -0.03423 2.01844 A43 1.80472 0.00182 0.00000 0.02118 0.02151 1.82623 A44 1.73832 0.00090 0.00000 0.00967 0.00888 1.74720 A45 1.85896 0.00065 0.00000 0.00007 -0.00037 1.85859 A46 2.02816 0.00157 0.00000 0.01917 0.01892 2.04708 A47 3.54304 0.00272 0.00000 0.03085 0.03039 3.57343 A48 2.03416 -0.00155 0.00000 -0.00711 -0.00648 2.02768 A49 0.76591 -0.00124 0.00000 -0.00197 -0.00178 0.76412 A50 0.99338 -0.00080 0.00000 -0.00513 -0.00504 0.98834 A51 2.72498 0.00045 0.00000 0.02482 0.01804 2.74302 A52 1.92851 0.00369 0.00000 0.02703 0.02801 1.95652 A53 2.27192 -0.00378 0.00000 -0.01806 -0.01600 2.25593 A54 1.62408 -0.00415 0.00000 -0.04124 -0.04045 1.58363 A55 0.45413 0.00425 0.00000 0.04790 0.04618 0.50031 A56 4.20043 -0.00009 0.00000 0.00896 0.01202 4.21245 A57 2.91429 -0.00136 0.00000 0.02461 0.01586 2.93014 A58 2.42555 -0.00637 0.00000 -0.05929 -0.05602 2.36953 A59 2.96584 -0.00846 0.00000 -0.07255 -0.07201 2.89383 D1 -2.79257 -0.00025 0.00000 -0.00640 -0.00637 -2.79894 D2 0.36287 -0.00113 0.00000 -0.01661 -0.01701 0.34586 D3 0.43387 0.00050 0.00000 0.02726 0.02738 0.46125 D4 -1.60853 -0.00007 0.00000 0.03104 0.03131 -1.57721 D5 2.64050 0.00148 0.00000 0.03815 0.03780 2.67830 D6 -2.72154 0.00135 0.00000 0.03734 0.03798 -2.68356 D7 1.51924 0.00079 0.00000 0.04112 0.04192 1.56116 D8 -0.51492 0.00234 0.00000 0.04823 0.04840 -0.46652 D9 3.04005 0.00036 0.00000 -0.01853 -0.01807 3.02198 D10 -0.04365 0.00002 0.00000 -0.02266 -0.02269 -0.06635 D11 -0.05648 0.00008 0.00000 -0.11243 -0.12060 -0.17708 D12 2.91295 -0.00034 0.00000 0.04473 0.04463 2.95758 D13 -0.00134 0.00101 0.00000 0.02013 0.02878 0.02744 D14 3.00463 0.00073 0.00000 -0.10685 -0.11435 2.89028 D15 -0.30912 0.00031 0.00000 0.05032 0.05088 -0.25824 D16 3.05977 0.00167 0.00000 0.02571 0.03503 3.09480 D17 2.95883 0.00011 0.00000 -0.00641 -0.00631 2.95252 D18 0.81322 -0.00001 0.00000 -0.02219 -0.02235 0.79087 D19 -1.29783 -0.00028 0.00000 -0.01157 -0.01110 -1.30893 D20 -1.64957 -0.00074 0.00000 -0.00599 -0.00558 -1.65515 D21 -0.30968 -0.00030 0.00000 -0.03947 -0.03943 -0.34912 D22 -2.45529 -0.00042 0.00000 -0.05525 -0.05547 -2.51076 D23 1.71684 -0.00069 0.00000 -0.04463 -0.04422 1.67262 D24 1.36510 -0.00116 0.00000 -0.03905 -0.03870 1.32640 D25 -0.15391 -0.00023 0.00000 -0.00643 -0.00592 -0.15982 D26 2.88626 0.00026 0.00000 -0.01963 -0.01950 2.86676 D27 3.11528 0.00008 0.00000 0.02640 0.02687 -3.14104 D28 -0.12774 0.00056 0.00000 0.01320 0.01328 -0.11446 D29 -0.82265 0.00254 0.00000 0.03474 0.03421 -0.78844 D30 -2.93493 0.00145 0.00000 0.03710 0.03712 -2.89781 D31 1.29495 0.00152 0.00000 0.03915 0.03908 1.33402 D32 -2.98400 0.00189 0.00000 0.02616 0.02542 -2.95858 D33 1.18691 0.00080 0.00000 0.02851 0.02832 1.21523 D34 -0.86640 0.00087 0.00000 0.03056 0.03028 -0.83612 D35 1.16223 0.00176 0.00000 0.02600 0.02559 1.18782 D36 -0.95005 0.00066 0.00000 0.02835 0.02850 -0.92155 D37 -3.00336 0.00073 0.00000 0.03040 0.03045 -2.97291 D38 0.90880 0.00057 0.00000 0.01696 0.01647 0.92527 D39 -1.20347 -0.00052 0.00000 0.01931 0.01938 -1.18409 D40 3.02640 -0.00045 0.00000 0.02136 0.02133 3.04773 D41 -2.77131 -0.00117 0.00000 0.01365 0.01292 -2.75839 D42 -0.75839 -0.00006 0.00000 0.02019 0.02021 -0.73819 D43 1.45505 -0.00137 0.00000 0.01320 0.01333 1.46837 D44 -0.70224 -0.00068 0.00000 0.00516 0.00477 -0.69747 D45 1.31067 0.00044 0.00000 0.01170 0.01206 1.32273 D46 -2.75907 -0.00088 0.00000 0.00471 0.00518 -2.75389 D47 1.45265 -0.00039 0.00000 0.00890 0.00846 1.46111 D48 -2.81762 0.00072 0.00000 0.01545 0.01575 -2.80188 D49 -0.60418 -0.00060 0.00000 0.00845 0.00887 -0.59531 D50 2.39186 -0.00036 0.00000 0.01549 0.01578 2.40764 D51 0.48310 0.00168 0.00000 0.01889 0.01902 0.50212 D52 2.86583 0.00061 0.00000 -0.02028 -0.01906 2.84677 D53 -0.17604 0.00014 0.00000 -0.00646 -0.00474 -0.18078 D54 -0.50065 0.00048 0.00000 0.03026 0.03008 -0.47057 D55 2.74067 0.00001 0.00000 0.04409 0.04440 2.78506 D56 0.90865 0.00044 0.00000 0.00927 0.00806 0.91671 D57 -2.13322 -0.00003 0.00000 0.02309 0.02237 -2.11085 D58 1.11710 0.00240 0.00000 0.03177 0.03021 1.14730 D59 -1.92478 0.00193 0.00000 0.04560 0.04452 -1.88025 D60 2.58511 0.00114 0.00000 -0.00311 -0.00405 2.58106 D61 -1.69459 0.00115 0.00000 -0.00929 -0.01032 -1.70491 D62 0.41542 -0.00029 0.00000 -0.02271 -0.02296 0.39246 D63 -0.76452 0.00023 0.00000 0.04015 0.04052 -0.72401 D64 1.23896 0.00024 0.00000 0.03397 0.03424 1.27320 D65 -2.93421 -0.00120 0.00000 0.02054 0.02160 -2.91261 D66 1.02645 0.00027 0.00000 0.01249 0.01193 1.03839 D67 3.02994 0.00028 0.00000 0.00631 0.00566 3.03560 D68 -1.14323 -0.00116 0.00000 -0.00711 -0.00698 -1.15021 D69 0.78112 -0.00172 0.00000 0.00672 0.00907 0.79018 D70 2.78460 -0.00171 0.00000 0.00054 0.00279 2.78739 D71 -1.38857 -0.00315 0.00000 -0.01288 -0.00985 -1.39842 D72 2.34975 0.00013 0.00000 0.14216 0.14843 2.49818 D73 -0.63045 0.00026 0.00000 -0.00700 -0.00655 -0.63700 D74 2.25360 -0.00098 0.00000 -0.08145 -0.08944 2.16416 D75 0.14500 0.00372 0.00000 0.17203 0.16800 0.31299 D76 -2.83520 0.00385 0.00000 0.02287 0.01302 -2.82218 D77 0.04885 0.00262 0.00000 -0.05159 -0.06987 -0.02102 D78 -1.83756 0.00137 0.00000 0.17225 0.17846 -1.65910 D79 1.46543 0.00151 0.00000 0.02309 0.02349 1.48891 D80 -1.93371 0.00027 0.00000 -0.05136 -0.05941 -1.99312 D81 -0.92173 -0.00168 0.00000 -0.08418 -0.09174 -1.01347 D82 1.17562 -0.00007 0.00000 -0.05444 -0.06215 1.11347 D83 0.26785 -0.00009 0.00000 -0.00341 -0.00299 0.26487 D84 2.37188 0.00080 0.00000 -0.00508 -0.00522 2.36667 D85 -1.84680 0.00104 0.00000 -0.00538 -0.00540 -1.85220 D86 -1.89053 -0.00114 0.00000 -0.02175 -0.02118 -1.91171 D87 0.21350 -0.00025 0.00000 -0.02341 -0.02341 0.19009 D88 2.27800 -0.00001 0.00000 -0.02372 -0.02359 2.25441 D89 2.31760 -0.00084 0.00000 -0.01892 -0.01827 2.29933 D90 -1.86155 0.00005 0.00000 -0.02059 -0.02050 -1.88205 D91 0.20295 0.00029 0.00000 -0.02089 -0.02069 0.18226 D92 2.17431 -0.00205 0.00000 -0.02964 -0.02850 2.14581 D93 1.69232 -0.00318 0.00000 -0.03235 -0.03125 1.66107 D94 0.50336 0.00066 0.00000 -0.05434 -0.05531 0.44805 D95 -2.70771 0.00058 0.00000 0.01261 0.01148 -2.69623 D96 2.72655 -0.00137 0.00000 -0.08037 -0.08074 2.64581 D97 -0.48452 -0.00146 0.00000 -0.01341 -0.01395 -0.49847 D98 -2.58085 0.00104 0.00000 0.02718 0.02607 -2.55478 D99 -2.73988 0.00064 0.00000 0.04261 0.04719 -2.69269 D100 2.48850 -0.00036 0.00000 -0.06218 -0.06112 2.42738 D101 2.23249 -0.00077 0.00000 -0.06568 -0.06479 2.16770 D102 -0.84198 0.00035 0.00000 0.01931 0.01900 -0.82298 D103 -1.22175 0.00189 0.00000 0.04251 0.04390 -1.17785 D104 -0.95942 0.00061 0.00000 0.01976 0.01986 -0.93956 D105 -1.33919 0.00215 0.00000 0.04296 0.04476 -1.29443 D106 -3.09073 0.00037 0.00000 0.11440 0.11420 -2.97653 D107 3.05321 0.00003 0.00000 0.32322 0.29501 -2.93497 Item Value Threshold Converged? Maximum Force 0.016224 0.000450 NO RMS Force 0.002475 0.000300 NO Maximum Displacement 0.218003 0.001800 NO RMS Displacement 0.033721 0.001200 NO Predicted change in Energy=-1.021926D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.436462 1.304149 -0.491129 2 8 0 0.822120 5.632619 -0.116476 3 6 0 0.889780 4.484659 -0.461680 4 6 0 0.387997 2.179506 -0.545043 5 8 0 -0.137287 3.611474 -0.550360 6 6 0 4.473391 3.726673 -1.285966 7 6 0 3.473146 4.255228 -0.301928 8 6 0 4.374524 1.621450 -0.256505 9 6 0 4.817348 2.408244 -1.289936 10 1 0 4.808276 4.361562 -2.085006 11 1 0 5.325865 1.970388 -2.124326 12 1 0 4.368693 0.542813 -0.312339 13 1 0 3.446627 5.335571 -0.298302 14 6 0 4.075131 2.184224 1.101516 15 1 0 3.272113 1.627827 1.558361 16 1 0 4.981021 1.977955 1.678741 17 6 0 3.770539 3.708825 1.102597 18 1 0 2.911981 3.897428 1.729700 19 1 0 4.616645 4.244951 1.515399 20 6 0 2.144288 3.729742 -0.888723 21 1 0 2.202697 3.881197 -1.983938 22 6 0 1.746046 2.342597 -0.537394 23 1 0 2.505385 1.612556 -0.493635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.523279 0.000000 3 C 3.446075 1.200648 0.000000 4 C 1.203698 3.506583 2.360607 0.000000 5 O 2.327393 2.278980 1.350994 1.525281 0.000000 6 C 5.532364 4.281603 3.754499 4.430930 4.670412 7 C 4.902010 2.993249 2.598449 3.726375 3.675781 8 C 4.827144 5.359912 4.514809 4.035725 4.939938 9 C 5.427674 5.266445 4.519214 4.497370 5.152004 10 H 6.276583 4.623866 4.243224 5.164467 5.232243 11 H 6.026245 6.142241 5.363283 5.188488 5.917480 12 H 4.868379 6.206663 5.259590 4.310320 5.456848 13 H 5.600708 2.647515 2.699668 4.401914 3.985033 14 C 4.864722 4.894590 4.228717 4.038086 4.744492 15 H 4.249554 4.984567 4.232915 3.612033 4.472759 16 H 5.874647 5.820295 5.253877 5.107026 5.816731 17 C 5.101107 3.725627 3.368628 4.061419 4.244155 18 H 4.782181 3.284322 3.039125 3.807388 3.818178 19 H 6.181291 4.357414 4.225615 5.137406 5.221927 20 C 3.563966 2.442424 1.525141 2.367679 2.309559 21 H 3.979299 2.908761 2.098854 2.873901 2.757431 22 C 2.417407 3.443118 2.308107 1.367828 2.270938 23 H 2.957970 4.374533 3.295479 2.192580 3.314002 6 7 8 9 10 6 C 0.000000 7 C 1.499397 0.000000 8 C 2.345534 2.784121 0.000000 9 C 1.362562 2.488852 1.372267 0.000000 10 H 1.074103 2.230077 3.322615 2.108949 0.000000 11 H 2.124640 3.460375 2.124985 1.070755 2.446866 12 H 3.331047 3.818918 1.080097 2.153328 4.233016 13 H 2.149018 1.080675 3.828503 3.381043 2.448487 14 C 2.870163 2.573149 1.500191 2.513984 3.928387 15 H 3.733419 3.225573 2.123461 3.333106 4.806997 16 H 3.479252 3.373827 2.059154 3.004160 4.458387 17 C 2.489890 1.536128 2.563024 2.917453 3.415227 18 H 3.400207 2.137859 3.356207 3.868629 4.285247 19 H 2.852504 2.147178 3.175063 3.359118 3.607386 20 C 2.362739 1.544774 3.133456 3.008750 2.987829 21 H 2.380566 2.140817 3.578730 3.080199 2.651415 22 C 3.148720 2.587755 2.740045 3.162835 3.981027 23 H 2.995050 2.820820 1.884141 2.571456 3.923366 11 12 13 14 15 11 H 0.000000 12 H 2.497488 0.000000 13 H 4.265015 4.880669 0.000000 14 C 3.466428 2.186183 3.505068 0.000000 15 H 4.230535 2.424719 4.150304 1.078481 0.000000 16 H 3.818677 2.529620 4.187679 1.093788 1.748556 17 C 3.981738 3.519015 2.171115 1.554730 2.187853 18 H 4.939012 4.188721 2.543010 2.163932 2.304375 19 H 4.350199 4.136174 2.418244 2.170514 2.942609 20 C 3.839854 3.928959 2.150203 3.174561 3.417347 21 H 3.664024 4.316316 2.550281 3.988202 4.332344 22 C 3.933447 3.188754 3.450658 2.852323 2.689231 23 H 3.277546 2.156185 3.845118 2.309852 2.190615 16 17 18 19 20 16 H 0.000000 17 C 2.189319 0.000000 18 H 2.822748 1.079793 0.000000 19 H 2.301895 1.083389 1.752877 0.000000 20 C 4.208050 2.571087 2.733791 3.486802 0.000000 21 H 4.975604 3.466200 3.780801 4.266711 1.107180 22 C 3.938183 2.941891 2.986071 4.009146 1.485329 23 H 3.313836 2.922827 3.213905 3.927231 2.183796 21 22 23 21 H 0.000000 22 C 2.160628 0.000000 23 H 2.731182 1.054263 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.543406 2.195413 -0.005953 2 8 0 -1.812695 -2.260283 -0.275915 3 6 0 -1.622680 -1.124641 0.064328 4 6 0 -1.838353 1.225794 0.101881 5 8 0 -2.536776 -0.130108 0.087141 6 6 0 1.974955 -0.803328 1.089042 7 6 0 0.974052 -1.218346 0.052632 8 6 0 2.196498 1.283015 0.040414 9 6 0 2.479127 0.462445 1.103383 10 1 0 2.182752 -1.463199 1.910678 11 1 0 2.990094 0.846056 1.962610 12 1 0 2.321456 2.354802 0.088029 13 1 0 0.813886 -2.287083 0.055278 14 6 0 1.906784 0.742122 -1.328554 15 1 0 1.206149 1.386833 -1.835090 16 1 0 2.862431 0.826632 -1.853883 17 6 0 1.415855 -0.733044 -1.336246 18 1 0 0.577344 -0.823133 -2.010586 19 1 0 2.210833 -1.375427 -1.695531 20 6 0 -0.310320 -0.524403 0.557765 21 1 0 -0.333142 -0.666200 1.655590 22 6 0 -0.512805 0.896129 0.173982 23 1 0 0.332530 1.526093 0.168953 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2987289 0.6940864 0.5524815 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 798.9556607048 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.97D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\final project\Dielsalder_react_prod_ENDO_Qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999941 -0.010247 -0.003502 0.000664 Ang= -1.24 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.525479809 A.U. after 17 cycles NFock= 17 Conv=0.26D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000016298 -0.000834178 -0.000378555 2 8 0.000221142 0.000322581 -0.000997462 3 6 -0.004656655 -0.003573011 0.000540433 4 6 -0.004586596 0.002816411 0.005662044 5 8 0.006593954 0.004973592 0.001640878 6 6 -0.001913793 0.005404120 0.001356283 7 6 0.000906579 0.000499318 0.002386315 8 6 0.002797378 -0.005588119 0.021280028 9 6 0.006096806 -0.000596287 -0.007608722 10 1 -0.001306890 -0.000070340 -0.000700114 11 1 -0.000899750 0.000279228 -0.000837391 12 1 0.004084364 0.003708875 -0.005129526 13 1 0.000552844 0.000439980 0.000012883 14 6 0.001058472 0.001140927 0.000019221 15 1 0.000066496 -0.000197213 -0.000607691 16 1 -0.000557548 0.000713215 -0.000208687 17 6 0.000836634 -0.000859581 0.000848600 18 1 -0.000274995 -0.000436774 -0.000267318 19 1 -0.000515021 0.000207392 0.000123631 20 6 -0.004708342 0.000797180 -0.010678492 21 1 -0.000954047 0.000691127 0.003061659 22 6 0.010147863 0.009686353 -0.003149021 23 1 -0.012972597 -0.019524796 -0.006368995 ------------------------------------------------------------------- Cartesian Forces: Max 0.021280028 RMS 0.005120854 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009051129 RMS 0.001677245 Search for a saddle point. Step number 68 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 67 68 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.12078 -0.00416 0.00208 0.00513 0.01089 Eigenvalues --- 0.01386 0.01520 0.01941 0.01962 0.02194 Eigenvalues --- 0.02511 0.02725 0.03304 0.03398 0.03515 Eigenvalues --- 0.03864 0.03995 0.04029 0.04259 0.04309 Eigenvalues --- 0.04551 0.05057 0.06212 0.06628 0.06971 Eigenvalues --- 0.07816 0.08059 0.08178 0.08525 0.09420 Eigenvalues --- 0.11754 0.12102 0.12329 0.12678 0.13465 Eigenvalues --- 0.14445 0.15792 0.17263 0.18820 0.20065 Eigenvalues --- 0.22588 0.22997 0.23803 0.24459 0.24735 Eigenvalues --- 0.25780 0.27708 0.28392 0.28929 0.29650 Eigenvalues --- 0.30033 0.30163 0.30703 0.31092 0.32657 Eigenvalues --- 0.34567 0.34914 0.35632 0.35672 0.45248 Eigenvalues --- 0.55847 0.85572 0.869401000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: A59 A58 A56 A55 A53 1 0.37619 0.34695 0.23578 -0.22738 0.22684 R17 D103 D63 D64 D65 1 0.15818 -0.15587 0.15495 0.15393 0.14593 QST in optimization variable space. Eigenvectors 1 and 2 swapped, overlap= 0.6549 Tangent TS vect // Eig F Eigenval 1 R1 -0.00168 0.00271 0.00862 -0.00416 2 R2 -0.00209 0.00782 -0.00951 -0.12078 3 R3 -0.00835 -0.04431 0.00123 0.00208 4 R4 0.00984 0.00179 0.00147 0.00513 5 R5 0.03191 0.03931 -0.00017 0.01089 6 R6 -0.00831 -0.01584 0.00002 0.01386 7 R7 -0.00222 -0.02490 -0.00001 0.01520 8 R8 -0.01386 0.02096 -0.00056 0.01941 9 R9 -0.00241 0.00145 0.00015 0.01962 10 R10 -0.03127 0.00329 0.00086 0.02194 11 R11 0.01050 -0.00072 0.00042 0.02511 12 R12 -0.13814 0.03465 0.00074 0.02725 13 R13 -0.15395 0.03247 0.00051 0.03304 14 R14 -0.03321 0.01507 0.00270 0.03398 15 R15 0.00856 -0.00153 0.00010 0.03515 16 R16 -0.03914 -0.01370 0.00010 0.03864 17 R17 -0.06041 0.09809 -0.00038 0.03995 18 R18 -0.11487 0.21383 -0.00067 0.04029 19 R19 -0.00284 -0.00098 -0.00090 0.04259 20 R20 -0.15234 0.12474 0.00146 0.04309 21 R21 -0.00102 0.02983 -0.00128 0.04551 22 R22 -0.00515 -0.00289 0.00023 0.05057 23 R23 -0.00321 0.00075 -0.00070 0.06212 24 R24 -0.01917 -0.00298 -0.00022 0.06628 25 R25 -0.00498 -0.00069 -0.00181 0.06971 26 R26 -0.00455 -0.00132 0.00021 0.07816 27 R27 0.04764 -0.00295 0.00006 0.08059 28 R28 0.01005 -0.00265 -0.00198 0.08178 29 R29 0.01198 -0.00044 0.00664 0.08525 30 A1 0.01058 0.01611 -0.00678 0.09420 31 A2 -0.01273 -0.02792 -0.00110 0.11754 32 A3 0.00227 0.01186 0.00006 0.12102 33 A4 0.00101 -0.01351 -0.00119 0.12329 34 A5 0.00343 0.01109 -0.00137 0.12678 35 A6 -0.00218 0.00309 0.00323 0.13465 36 A7 -0.00296 -0.00312 -0.00119 0.14445 37 A8 -0.00158 0.01116 0.00035 0.15792 38 A9 0.00608 -0.00643 -0.00174 0.17263 39 A10 -0.00640 -0.00793 0.00140 0.18820 40 A11 -0.02401 0.01983 -0.00184 0.20065 41 A12 -0.00217 0.01805 0.00592 0.22588 42 A13 0.13670 -0.01639 -0.00012 0.22997 43 A14 0.07846 -0.00958 0.00367 0.23803 44 A15 0.01593 -0.00656 0.00234 0.24459 45 A16 0.05990 -0.00721 0.00230 0.24735 46 A17 -0.18072 -0.00792 0.00321 0.25780 47 A18 -0.15157 -0.00992 -0.00146 0.27708 48 A19 0.00656 0.00446 0.00326 0.28392 49 A20 0.05778 0.00170 0.00153 0.28929 50 A21 0.12348 -0.03061 -0.00008 0.29650 51 A22 0.14044 -0.04904 0.00026 0.30033 52 A23 -0.05672 0.00110 0.00342 0.30163 53 A24 -0.03863 -0.00732 0.00057 0.30703 54 A25 -0.14063 -0.00317 -0.00303 0.31092 55 A26 -0.17432 0.04233 0.00570 0.32657 56 A27 -0.01444 -0.00281 0.00209 0.34567 57 A28 0.00265 -0.00470 0.00704 0.34914 58 A29 0.00935 0.00486 0.00117 0.35632 59 A30 0.02854 0.00238 0.00258 0.35672 60 A31 -0.01171 -0.01302 0.00355 0.45248 61 A32 -0.03020 0.01053 0.00523 0.55847 62 A33 -0.00601 0.00058 -0.00146 0.85572 63 A34 -0.00108 0.00302 0.00046 0.86940 64 A35 0.02130 -0.00504 0.000001000.00000 65 A36 0.00814 0.00994 0.000001000.00000 66 A37 -0.01891 -0.01274 0.000001000.00000 67 A38 0.01527 0.00436 0.000001000.00000 68 A39 -0.00377 -0.00569 0.000001000.00000 69 A40 -0.00233 0.00231 0.000001000.00000 70 A41 0.00127 0.00144 0.000001000.00000 71 A42 0.05998 -0.03425 0.000001000.00000 72 A43 -0.00238 0.01505 0.000001000.00000 73 A44 0.00045 0.01396 0.000001000.00000 74 A45 -0.04724 0.00312 0.000001000.00000 75 A46 0.06969 -0.00868 0.000001000.00000 76 A47 -0.00192 0.02901 0.000001000.00000 77 A48 -0.09518 0.02506 0.000001000.00000 78 A49 0.00452 0.00280 0.000001000.00000 79 A50 -0.02589 -0.00216 0.000001000.00000 80 A51 0.03991 -0.00564 0.000001000.00000 81 A52 0.00560 0.00496 0.000001000.00000 82 A53 0.05301 -0.05753 0.000001000.00000 83 A54 -0.04604 0.00141 0.000001000.00000 84 A55 -0.03460 0.08564 0.000001000.00000 85 A56 0.05861 -0.05257 0.000001000.00000 86 A57 -0.05586 0.02638 0.000001000.00000 87 A58 0.04157 -0.11249 0.000001000.00000 88 A59 0.06700 -0.13471 0.000001000.00000 89 D1 0.04736 0.01262 0.000001000.00000 90 D2 0.00944 -0.00428 0.000001000.00000 91 D3 -0.15992 0.04262 0.000001000.00000 92 D4 -0.13224 0.04702 0.000001000.00000 93 D5 -0.03706 0.02196 0.000001000.00000 94 D6 -0.12173 0.05972 0.000001000.00000 95 D7 -0.09405 0.06412 0.000001000.00000 96 D8 0.00113 0.03906 0.000001000.00000 97 D9 0.01364 -0.03034 0.000001000.00000 98 D10 -0.01760 -0.04009 0.000001000.00000 99 D11 0.18827 -0.23740 0.000001000.00000 100 D12 -0.02495 0.05791 0.000001000.00000 101 D13 0.03091 0.03153 0.000001000.00000 102 D14 0.23158 -0.22528 0.000001000.00000 103 D15 0.01836 0.07003 0.000001000.00000 104 D16 0.07422 0.04365 0.000001000.00000 105 D17 -0.02374 -0.02506 0.000001000.00000 106 D18 -0.02564 -0.04384 0.000001000.00000 107 D19 0.10991 -0.03390 0.000001000.00000 108 D20 0.11012 -0.03254 0.000001000.00000 109 D21 -0.03801 -0.04882 0.000001000.00000 110 D22 -0.03991 -0.06759 0.000001000.00000 111 D23 0.09565 -0.05766 0.000001000.00000 112 D24 0.09585 -0.05630 0.000001000.00000 113 D25 0.00654 0.00439 0.000001000.00000 114 D26 -0.01700 -0.02156 0.000001000.00000 115 D27 0.01970 0.02806 0.000001000.00000 116 D28 -0.00384 0.00211 0.000001000.00000 117 D29 -0.01523 0.05181 0.000001000.00000 118 D30 -0.00271 0.06137 0.000001000.00000 119 D31 -0.00209 0.06436 0.000001000.00000 120 D32 0.00586 0.01810 0.000001000.00000 121 D33 0.01838 0.02766 0.000001000.00000 122 D34 0.01900 0.03065 0.000001000.00000 123 D35 0.04661 0.03818 0.000001000.00000 124 D36 0.05913 0.04774 0.000001000.00000 125 D37 0.05974 0.05074 0.000001000.00000 126 D38 0.02968 0.05350 0.000001000.00000 127 D39 0.04220 0.06306 0.000001000.00000 128 D40 0.04282 0.06605 0.000001000.00000 129 D41 0.05668 -0.00600 0.000001000.00000 130 D42 0.05541 -0.00437 0.000001000.00000 131 D43 -0.05095 0.01034 0.000001000.00000 132 D44 0.12205 0.00539 0.000001000.00000 133 D45 0.12078 0.00702 0.000001000.00000 134 D46 0.01442 0.02173 0.000001000.00000 135 D47 0.06197 -0.01387 0.000001000.00000 136 D48 0.06069 -0.01224 0.000001000.00000 137 D49 -0.04566 0.00247 0.000001000.00000 138 D50 0.09377 -0.00902 0.000001000.00000 139 D51 0.03589 -0.02375 0.000001000.00000 140 D52 -0.02960 -0.02661 0.000001000.00000 141 D53 -0.00582 -0.00023 0.000001000.00000 142 D54 0.01942 0.02543 0.000001000.00000 143 D55 0.04320 0.05181 0.000001000.00000 144 D56 -0.07169 0.00259 0.000001000.00000 145 D57 -0.04791 0.02897 0.000001000.00000 146 D58 -0.08647 0.04577 0.000001000.00000 147 D59 -0.06269 0.07215 0.000001000.00000 148 D60 -0.05384 0.00274 0.000001000.00000 149 D61 -0.05422 -0.00217 0.000001000.00000 150 D62 -0.05242 -0.01118 0.000001000.00000 151 D63 -0.00328 0.05146 0.000001000.00000 152 D64 -0.00367 0.04655 0.000001000.00000 153 D65 -0.00187 0.03754 0.000001000.00000 154 D66 -0.10043 0.04185 0.000001000.00000 155 D67 -0.10081 0.03695 0.000001000.00000 156 D68 -0.09901 0.02793 0.000001000.00000 157 D69 -0.11425 0.03418 0.000001000.00000 158 D70 -0.11463 0.02927 0.000001000.00000 159 D71 -0.11284 0.02026 0.000001000.00000 160 D72 -0.15134 0.26507 0.000001000.00000 161 D73 0.04622 -0.00858 0.000001000.00000 162 D74 0.10500 -0.14681 0.000001000.00000 163 D75 -0.19393 0.27390 0.000001000.00000 164 D76 0.00363 0.00026 0.000001000.00000 165 D77 0.06242 -0.13798 0.000001000.00000 166 D78 -0.11134 0.27259 0.000001000.00000 167 D79 0.08622 -0.00106 0.000001000.00000 168 D80 0.14500 -0.13929 0.000001000.00000 169 D81 0.07704 -0.14446 0.000001000.00000 170 D82 0.10411 -0.13559 0.000001000.00000 171 D83 0.05359 -0.03084 0.000001000.00000 172 D84 0.03239 -0.04441 0.000001000.00000 173 D85 0.03035 -0.04465 0.000001000.00000 174 D86 0.03962 -0.04468 0.000001000.00000 175 D87 0.01842 -0.05825 0.000001000.00000 176 D88 0.01638 -0.05849 0.000001000.00000 177 D89 0.03410 -0.04407 0.000001000.00000 178 D90 0.01290 -0.05764 0.000001000.00000 179 D91 0.01087 -0.05789 0.000001000.00000 180 D92 0.04445 -0.03023 0.000001000.00000 181 D93 0.03797 -0.03079 0.000001000.00000 182 D94 -0.01313 -0.07320 0.000001000.00000 183 D95 -0.09563 0.04138 0.000001000.00000 184 D96 0.10492 -0.11123 0.000001000.00000 185 D97 0.02242 0.00335 0.000001000.00000 186 D98 -0.11797 0.06739 0.000001000.00000 187 D99 -0.14055 0.10892 0.000001000.00000 188 D100 0.03128 -0.08267 0.000001000.00000 189 D101 0.02732 -0.08681 0.000001000.00000 190 D102 -0.04725 0.06184 0.000001000.00000 191 D103 -0.08544 0.10297 0.000001000.00000 192 D104 -0.04860 0.05695 0.000001000.00000 193 D105 -0.08679 0.09808 0.000001000.00000 194 D106 -0.13162 0.19211 0.000001000.00000 195 D107 -0.24191 0.44164 0.000001000.00000 RFO step: Lambda0=6.790428721D-03 Lambda=-1.21529905D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.623 Iteration 1 RMS(Cart)= 0.03125254 RMS(Int)= 0.00590041 Iteration 2 RMS(Cart)= 0.00265585 RMS(Int)= 0.00314018 Iteration 3 RMS(Cart)= 0.00011969 RMS(Int)= 0.00313691 Iteration 4 RMS(Cart)= 0.00000193 RMS(Int)= 0.00313690 Iteration 5 RMS(Cart)= 0.00000008 RMS(Int)= 0.00313690 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27466 0.00060 0.00000 0.00429 0.00429 2.27895 R2 2.26890 0.00001 0.00000 -0.00456 -0.00456 2.26434 R3 2.55301 -0.00710 0.00000 0.01483 0.01467 2.56768 R4 2.88210 -0.00045 0.00000 -0.00402 -0.00481 2.87729 R5 2.88236 0.00052 0.00000 -0.02482 -0.02513 2.85724 R6 2.58482 0.00336 0.00000 0.00250 0.00261 2.58743 R7 2.83345 -0.00060 0.00000 0.00546 0.00381 2.83726 R8 2.57487 0.00510 0.00000 -0.00706 -0.00901 2.56586 R9 2.02976 0.00007 0.00000 -0.00090 -0.00090 2.02886 R10 2.04218 0.00018 0.00000 -0.00059 -0.00109 2.04109 R11 2.90286 0.00150 0.00000 0.00134 0.00134 2.90420 R12 2.91920 0.00077 0.00000 -0.03525 -0.03387 2.88533 R13 4.04556 0.00048 0.00000 -0.02597 -0.02573 4.01983 R14 2.59321 0.00905 0.00000 0.02731 0.02718 2.62039 R15 2.04109 -0.00156 0.00000 -0.03997 -0.04085 2.00023 R16 2.83495 0.00028 0.00000 0.01110 0.01075 2.84570 R17 5.17793 0.00293 0.00000 -0.11505 -0.11721 5.06073 R18 3.56051 0.00472 0.00000 -0.04869 -0.04589 3.51462 R19 2.02343 0.00011 0.00000 0.00057 0.00057 2.02401 R20 4.07460 0.00159 0.00000 -0.04451 -0.04363 4.03097 R21 4.81933 0.00030 0.00000 -0.00285 -0.00275 4.81658 R22 2.03803 -0.00021 0.00000 0.00345 0.00345 2.04149 R23 2.06696 -0.00071 0.00000 -0.00350 -0.00350 2.06346 R24 2.93801 0.00113 0.00000 0.00140 0.00121 2.93922 R25 2.04051 -0.00001 0.00000 -0.00011 -0.00011 2.04040 R26 2.04731 -0.00025 0.00000 0.00065 0.00065 2.04796 R27 2.09227 -0.00201 0.00000 0.01203 0.00964 2.10190 R28 2.80687 0.00143 0.00000 -0.00798 -0.00518 2.80168 R29 1.99227 0.00531 0.00000 0.04586 0.04930 2.04157 A1 2.20681 0.00012 0.00000 -0.00765 -0.00728 2.19953 A2 2.21445 -0.00075 0.00000 0.01870 0.01907 2.23351 A3 1.86192 0.00062 0.00000 -0.01104 -0.01178 1.85014 A4 2.03421 0.00088 0.00000 0.00803 0.00756 2.04177 A5 2.44417 -0.00037 0.00000 -0.01448 -0.01476 2.42941 A6 1.80288 -0.00052 0.00000 0.00566 0.00617 1.80904 A7 1.92276 0.00182 0.00000 0.00242 0.00274 1.92551 A8 2.10761 0.00124 0.00000 -0.00773 -0.00852 2.09910 A9 2.08042 -0.00110 0.00000 0.00551 0.00571 2.08613 A10 2.08412 -0.00015 0.00000 0.00567 0.00597 2.09008 A11 1.95086 -0.00039 0.00000 0.01177 0.01113 1.96199 A12 1.92359 0.00025 0.00000 -0.00748 -0.00764 1.91596 A13 1.77690 -0.00038 0.00000 0.00379 0.00369 1.78059 A14 1.38844 -0.00001 0.00000 -0.01084 -0.01030 1.37815 A15 1.93615 0.00044 0.00000 -0.00574 -0.00562 1.93053 A16 1.89677 -0.00039 0.00000 -0.00395 -0.00394 1.89283 A17 1.97453 0.00040 0.00000 0.00287 0.00359 1.97812 A18 2.45139 -0.00038 0.00000 0.00163 0.00130 2.45270 A19 2.13577 -0.00132 0.00000 -0.01244 -0.02025 2.11552 A20 2.13061 -0.00101 0.00000 -0.01947 -0.01964 2.11097 A21 1.65234 -0.00126 0.00000 0.01614 0.01597 1.66831 A22 1.80087 -0.00009 0.00000 0.05328 0.05611 1.85698 A23 2.00462 0.00242 0.00000 0.01838 0.02269 2.02731 A24 1.82591 0.00149 0.00000 0.05491 0.05465 1.88056 A25 1.37211 -0.00057 0.00000 0.00803 0.00932 1.38144 A26 1.48842 0.00090 0.00000 0.01873 0.01762 1.50604 A27 2.06137 -0.00202 0.00000 0.00311 0.00389 2.06525 A28 2.11511 0.00046 0.00000 0.00590 0.00531 2.12043 A29 2.10092 0.00153 0.00000 -0.00641 -0.00691 2.09401 A30 1.91614 -0.00093 0.00000 -0.00736 -0.00743 1.90871 A31 1.81490 0.00019 0.00000 0.00769 0.00833 1.82324 A32 1.99061 0.00109 0.00000 0.00274 0.00175 1.99236 A33 1.87113 0.00030 0.00000 0.00227 0.00213 1.87326 A34 1.93879 -0.00006 0.00000 -0.00582 -0.00496 1.93383 A35 1.92497 -0.00060 0.00000 0.00140 0.00102 1.92600 A36 1.96720 0.00098 0.00000 -0.01013 -0.01019 1.95701 A37 1.89120 -0.00033 0.00000 0.01202 0.01241 1.90361 A38 1.90029 -0.00030 0.00000 -0.00554 -0.00598 1.89430 A39 1.90441 -0.00039 0.00000 0.00889 0.00898 1.91339 A40 1.90978 -0.00017 0.00000 -0.00392 -0.00408 1.90571 A41 1.88941 0.00019 0.00000 -0.00091 -0.00088 1.88853 A42 2.01844 -0.00070 0.00000 0.02073 0.02024 2.03868 A43 1.82623 -0.00048 0.00000 -0.00535 -0.00657 1.81966 A44 1.74720 0.00080 0.00000 0.00420 0.00454 1.75174 A45 1.85859 0.00087 0.00000 -0.00279 -0.00231 1.85628 A46 2.04708 -0.00144 0.00000 0.01743 0.01656 2.06364 A47 3.57343 0.00032 0.00000 -0.00115 -0.00203 3.57139 A48 2.02768 0.00124 0.00000 -0.04116 -0.04059 1.98708 A49 0.76412 -0.00011 0.00000 -0.00463 -0.00440 0.75973 A50 0.98834 -0.00014 0.00000 -0.01578 -0.01548 0.97286 A51 2.74302 0.00118 0.00000 0.00464 0.00176 2.74478 A52 1.95652 -0.00292 0.00000 -0.01182 -0.01400 1.94252 A53 2.25593 -0.00270 0.00000 -0.07957 -0.07686 2.17907 A54 1.58363 0.00174 0.00000 0.00676 0.00648 1.59012 A55 0.50031 0.00410 0.00000 0.06835 0.06702 0.56733 A56 4.21245 -0.00562 0.00000 -0.09138 -0.09086 4.12159 A57 2.93014 -0.00141 0.00000 -0.05265 -0.04169 2.88845 A58 2.36953 -0.00656 0.00000 -0.11341 -0.11274 2.25680 A59 2.89383 -0.00721 0.00000 -0.11676 -0.11863 2.77520 D1 -2.79894 -0.00025 0.00000 -0.00459 -0.00505 -2.80399 D2 0.34586 0.00002 0.00000 -0.00651 -0.00536 0.34050 D3 0.46125 0.00119 0.00000 -0.05116 -0.05147 0.40978 D4 -1.57721 0.00081 0.00000 -0.05524 -0.05502 -1.63223 D5 2.67830 -0.00043 0.00000 -0.01407 -0.01443 2.66387 D6 -2.68356 0.00093 0.00000 -0.04930 -0.05122 -2.73479 D7 1.56116 0.00055 0.00000 -0.05338 -0.05478 1.50638 D8 -0.46652 -0.00070 0.00000 -0.01221 -0.01419 -0.48070 D9 3.02198 0.00036 0.00000 0.01108 0.00935 3.03133 D10 -0.06635 0.00050 0.00000 0.02252 0.02285 -0.04350 D11 -0.17708 -0.00131 0.00000 0.15050 0.15736 -0.01972 D12 2.95758 -0.00022 0.00000 -0.01626 -0.01485 2.94273 D13 0.02744 0.00119 0.00000 0.03640 0.02684 0.05427 D14 2.89028 -0.00144 0.00000 0.13612 0.14048 3.03076 D15 -0.25824 -0.00035 0.00000 -0.03063 -0.03173 -0.28997 D16 3.09480 0.00106 0.00000 0.02202 0.00996 3.10476 D17 2.95252 -0.00013 0.00000 0.02399 0.02382 2.97634 D18 0.79087 -0.00060 0.00000 0.02847 0.02877 0.81964 D19 -1.30893 -0.00096 0.00000 0.02649 0.02610 -1.28283 D20 -1.65515 -0.00022 0.00000 0.03169 0.03193 -1.62321 D21 -0.34912 -0.00022 0.00000 0.04934 0.04901 -0.30010 D22 -2.51076 -0.00068 0.00000 0.05382 0.05396 -2.45681 D23 1.67262 -0.00105 0.00000 0.05184 0.05129 1.72391 D24 1.32640 -0.00031 0.00000 0.05704 0.05712 1.38353 D25 -0.15982 0.00004 0.00000 0.01138 0.01094 -0.14889 D26 2.86676 -0.00018 0.00000 0.03670 0.03618 2.90294 D27 -3.14104 0.00021 0.00000 -0.01400 -0.01428 3.12787 D28 -0.11446 -0.00001 0.00000 0.01131 0.01096 -0.10349 D29 -0.78844 0.00003 0.00000 -0.04453 -0.04467 -0.83310 D30 -2.89781 0.00013 0.00000 -0.05750 -0.05794 -2.95574 D31 1.33402 0.00026 0.00000 -0.06006 -0.06048 1.27354 D32 -2.95858 0.00005 0.00000 -0.05022 -0.04954 -3.00813 D33 1.21523 0.00015 0.00000 -0.06319 -0.06281 1.15242 D34 -0.83612 0.00027 0.00000 -0.06576 -0.06536 -0.90148 D35 1.18782 -0.00005 0.00000 -0.04284 -0.04279 1.14502 D36 -0.92155 0.00005 0.00000 -0.05580 -0.05606 -0.97761 D37 -2.97291 0.00017 0.00000 -0.05837 -0.05861 -3.03152 D38 0.92527 0.00013 0.00000 -0.07121 -0.07075 0.85453 D39 -1.18409 0.00023 0.00000 -0.08418 -0.08402 -1.26811 D40 3.04773 0.00036 0.00000 -0.08674 -0.08656 2.96117 D41 -2.75839 0.00104 0.00000 0.02369 0.02488 -2.73352 D42 -0.73819 0.00064 0.00000 0.02677 0.02652 -0.71167 D43 1.46837 0.00169 0.00000 -0.01370 -0.01337 1.45500 D44 -0.69747 0.00024 0.00000 0.03727 0.03769 -0.65978 D45 1.32273 -0.00015 0.00000 0.04035 0.03934 1.36207 D46 -2.75389 0.00089 0.00000 -0.00012 -0.00055 -2.75444 D47 1.46111 0.00079 0.00000 0.02894 0.03003 1.49114 D48 -2.80188 0.00039 0.00000 0.03202 0.03167 -2.77020 D49 -0.59531 0.00143 0.00000 -0.00845 -0.00822 -0.60353 D50 2.40764 0.00057 0.00000 0.02546 0.02529 2.43293 D51 0.50212 0.00026 0.00000 0.05016 0.04964 0.55176 D52 2.84677 -0.00035 0.00000 0.06753 0.06495 2.91172 D53 -0.18078 -0.00006 0.00000 0.04159 0.03928 -0.14151 D54 -0.47057 0.00056 0.00000 -0.02744 -0.02729 -0.49786 D55 2.78506 0.00086 0.00000 -0.05338 -0.05296 2.73210 D56 0.91671 -0.00086 0.00000 -0.00727 -0.00635 0.91036 D57 -2.11085 -0.00057 0.00000 -0.03321 -0.03202 -2.14287 D58 1.14730 0.00132 0.00000 0.02408 0.02361 1.17091 D59 -1.88025 0.00162 0.00000 -0.00186 -0.00207 -1.88232 D60 2.58106 -0.00037 0.00000 -0.00373 -0.00343 2.57763 D61 -1.70491 -0.00033 0.00000 -0.00043 -0.00003 -1.70495 D62 0.39246 -0.00036 0.00000 0.00786 0.00776 0.40022 D63 -0.72401 0.00016 0.00000 -0.09465 -0.09502 -0.81902 D64 1.27320 0.00019 0.00000 -0.09135 -0.09162 1.18159 D65 -2.91261 0.00017 0.00000 -0.08306 -0.08382 -2.99643 D66 1.03839 0.00129 0.00000 -0.03245 -0.03221 1.00617 D67 3.03560 0.00132 0.00000 -0.02915 -0.02882 3.00678 D68 -1.15021 0.00130 0.00000 -0.02086 -0.02102 -1.17124 D69 0.79018 -0.00076 0.00000 -0.07727 -0.07858 0.71160 D70 2.78739 -0.00073 0.00000 -0.07397 -0.07519 2.71221 D71 -1.39842 -0.00075 0.00000 -0.06568 -0.06739 -1.46581 D72 2.49818 0.00162 0.00000 -0.15144 -0.15701 2.34116 D73 -0.63700 0.00061 0.00000 0.00311 0.00339 -0.63361 D74 2.16416 -0.00073 0.00000 0.06028 0.06387 2.22803 D75 0.31299 0.00308 0.00000 -0.15979 -0.15888 0.15411 D76 -2.82218 0.00207 0.00000 -0.00524 0.00152 -2.82066 D77 -0.02102 0.00073 0.00000 0.05193 0.06200 0.04098 D78 -1.65910 0.00084 0.00000 -0.17454 -0.17996 -1.83907 D79 1.48891 -0.00017 0.00000 -0.02000 -0.01956 1.46935 D80 -1.99312 -0.00151 0.00000 0.03717 0.04092 -1.95220 D81 -1.01347 -0.00092 0.00000 0.04732 0.04973 -0.96374 D82 1.11347 -0.00176 0.00000 0.03408 0.03825 1.15172 D83 0.26487 -0.00030 0.00000 0.02352 0.02288 0.28774 D84 2.36667 -0.00036 0.00000 0.03826 0.03810 2.40477 D85 -1.85220 -0.00046 0.00000 0.04009 0.03991 -1.81229 D86 -1.91171 0.00016 0.00000 0.03599 0.03546 -1.87624 D87 0.19009 0.00010 0.00000 0.05073 0.05069 0.24078 D88 2.25441 0.00000 0.00000 0.05256 0.05250 2.30691 D89 2.29933 0.00021 0.00000 0.03595 0.03529 2.33462 D90 -1.88205 0.00016 0.00000 0.05069 0.05052 -1.83154 D91 0.18226 0.00006 0.00000 0.05252 0.05233 0.23459 D92 2.14581 -0.00062 0.00000 0.01981 0.01883 2.16464 D93 1.66107 -0.00073 0.00000 0.00809 0.00769 1.66876 D94 0.44805 0.00001 0.00000 0.02909 0.03089 0.47894 D95 -2.69623 0.00044 0.00000 -0.03561 -0.03535 -2.73158 D96 2.64581 -0.00112 0.00000 0.06903 0.07098 2.71679 D97 -0.49847 -0.00069 0.00000 0.00434 0.00473 -0.49374 D98 -2.55478 0.00086 0.00000 -0.05172 -0.05275 -2.60752 D99 -2.69269 0.00076 0.00000 -0.04371 -0.05050 -2.74319 D100 2.42738 -0.00168 0.00000 0.03628 0.03626 2.46364 D101 2.16770 -0.00168 0.00000 0.03027 0.03065 2.19835 D102 -0.82298 0.00164 0.00000 0.00405 0.00239 -0.82059 D103 -1.17785 0.00271 0.00000 0.02165 0.01625 -1.16160 D104 -0.93956 0.00162 0.00000 -0.00441 -0.00647 -0.94602 D105 -1.29443 0.00270 0.00000 0.01320 0.00739 -1.28704 D106 -2.97653 0.00029 0.00000 -0.11430 -0.11187 -3.08840 D107 -2.93497 -0.00241 0.00000 -0.23715 -0.20751 3.14071 Item Value Threshold Converged? Maximum Force 0.009051 0.000450 NO RMS Force 0.001677 0.000300 NO Maximum Displacement 0.165120 0.001800 NO RMS Displacement 0.032234 0.001200 NO Predicted change in Energy=-1.534508D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.414189 1.288554 -0.578507 2 8 0 0.789347 5.621519 -0.097331 3 6 0 0.888256 4.481486 -0.452731 4 6 0 0.399406 2.178705 -0.585517 5 8 0 -0.132257 3.594132 -0.584572 6 6 0 4.463656 3.732229 -1.291585 7 6 0 3.471772 4.262864 -0.297183 8 6 0 4.322471 1.616441 -0.263542 9 6 0 4.786926 2.413499 -1.298809 10 1 0 4.821669 4.372864 -2.075221 11 1 0 5.315294 1.971450 -2.118921 12 1 0 4.365716 0.560489 -0.322479 13 1 0 3.429921 5.342145 -0.293047 14 6 0 4.061453 2.194951 1.102059 15 1 0 3.239152 1.667514 1.563252 16 1 0 4.960952 1.959364 1.674533 17 6 0 3.804745 3.728987 1.104949 18 1 0 2.988239 3.958850 1.773013 19 1 0 4.690967 4.237770 1.465824 20 6 0 2.151748 3.730180 -0.849508 21 1 0 2.204499 3.847188 -1.954356 22 6 0 1.756375 2.343180 -0.506031 23 1 0 2.473747 1.537280 -0.450661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.522678 0.000000 3 C 3.450652 1.198236 0.000000 4 C 1.205967 3.499049 2.357839 0.000000 5 O 2.322760 2.279705 1.358758 1.511985 0.000000 6 C 5.502127 4.300722 3.748139 4.407958 4.652027 7 C 4.901669 3.013517 2.597410 3.723746 3.676794 8 C 4.758431 5.343337 4.476394 3.976211 4.884560 9 C 5.369910 5.264559 4.493555 4.451319 5.109049 10 H 6.258381 4.661632 4.256290 5.156545 5.231619 11 H 5.972119 6.155813 5.354917 5.153663 5.887541 12 H 4.841810 6.201220 5.242509 4.291786 5.431707 13 H 5.593771 2.662515 2.688176 4.390548 3.978649 14 C 4.865926 4.887391 4.208895 4.032216 4.731769 15 H 4.251781 4.938951 4.184416 3.597594 4.437500 16 H 5.866712 5.826935 5.241488 5.095453 5.806616 17 C 5.156466 3.757629 3.390947 4.105774 4.286332 18 H 4.923073 3.331333 3.104354 3.928567 3.927941 19 H 6.240175 4.425027 4.266247 5.183170 5.280330 20 C 3.552325 2.449300 1.522597 2.355306 2.303340 21 H 3.911150 2.932482 2.095162 2.813523 2.720436 22 C 2.414298 3.442338 2.308424 1.369210 2.266711 23 H 2.901445 4.432049 3.343970 2.175432 3.322624 6 7 8 9 10 6 C 0.000000 7 C 1.501414 0.000000 8 C 2.356558 2.779996 0.000000 9 C 1.357794 2.480531 1.386650 0.000000 10 H 1.073625 2.235115 3.336053 2.107874 0.000000 11 H 2.123703 3.459463 2.134048 1.071058 2.452013 12 H 3.317935 3.808852 1.058479 2.136418 4.220687 13 H 2.158129 1.080100 3.831239 3.380827 2.460206 14 C 2.873069 2.565516 1.505878 2.517586 3.926365 15 H 3.729953 3.201745 2.124468 3.338186 4.802266 16 H 3.491162 3.378082 2.069151 3.012853 4.461506 17 C 2.485468 1.536838 2.569759 2.910883 3.400322 18 H 3.408808 2.147543 3.378552 3.880654 4.282730 19 H 2.812570 2.143657 3.161940 3.313664 3.546030 20 C 2.353797 1.526852 3.085983 2.979880 3.007307 21 H 2.357174 2.127202 3.510113 3.025580 2.672175 22 C 3.142598 2.582904 2.678022 3.133317 3.997249 23 H 3.079723 2.906616 1.859855 2.614939 4.023986 11 12 13 14 15 11 H 0.000000 12 H 2.473806 0.000000 13 H 4.272006 4.872455 0.000000 14 C 3.463637 2.189371 3.499998 0.000000 15 H 4.238059 2.459803 4.121305 1.080309 0.000000 16 H 3.809987 2.509823 4.202218 1.091936 1.749901 17 C 3.970395 3.520173 2.167294 1.555370 2.186232 18 H 4.950969 4.223433 2.525310 2.171016 2.314558 19 H 4.286769 4.101976 2.429714 2.168346 2.953553 20 C 3.835697 3.902096 2.131152 3.132494 3.355361 21 H 3.636279 4.258670 2.548824 3.939523 4.265566 22 C 3.924985 3.165492 3.440918 2.814483 2.633835 23 H 3.323550 2.133095 3.926336 2.316092 2.158391 16 17 18 19 20 16 H 0.000000 17 C 2.189248 0.000000 18 H 2.810559 1.079735 0.000000 19 H 2.303819 1.083735 1.752554 0.000000 20 C 4.171115 2.559746 2.762177 3.473622 0.000000 21 H 4.932620 3.454577 3.810511 4.246494 1.112278 22 C 3.895060 2.951531 3.053183 4.011174 1.482587 23 H 3.298604 2.999176 3.327677 3.985176 2.252015 21 22 23 21 H 0.000000 22 C 2.135533 0.000000 23 H 2.769344 1.080353 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.536652 2.191560 -0.010409 2 8 0 -1.821585 -2.267429 -0.256794 3 6 0 -1.613134 -1.132345 0.065540 4 6 0 -1.835610 1.214898 0.084598 5 8 0 -2.528738 -0.128820 0.094403 6 6 0 1.961990 -0.764238 1.129274 7 6 0 0.982756 -1.218843 0.085876 8 6 0 2.139007 1.308486 0.022096 9 6 0 2.436848 0.507724 1.114281 10 1 0 2.189441 -1.408137 1.957724 11 1 0 2.957954 0.920326 1.954146 12 1 0 2.302082 2.354011 0.047817 13 1 0 0.814686 -2.285370 0.115682 14 6 0 1.902943 0.706711 -1.337981 15 1 0 1.180759 1.305225 -1.873983 16 1 0 2.859874 0.812996 -1.853065 17 6 0 1.468439 -0.786406 -1.306597 18 1 0 0.676693 -0.948888 -2.022534 19 1 0 2.310676 -1.408437 -1.586233 20 6 0 -0.299200 -0.515158 0.524844 21 1 0 -0.333965 -0.590734 1.634007 22 6 0 -0.505122 0.892356 0.107034 23 1 0 0.304097 1.607413 0.075067 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2956848 0.6994273 0.5550890 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 799.9085830137 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 4.07D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\final project\Dielsalder_react_prod_ENDO_Qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999944 0.010012 0.002694 -0.002038 Ang= 1.21 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.524318325 A.U. after 16 cycles NFock= 16 Conv=0.39D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001988116 0.001965274 -0.001133906 2 8 0.001878565 0.001212899 -0.001518653 3 6 -0.008223119 -0.010108957 0.000818332 4 6 -0.012078489 -0.000072237 0.005563743 5 8 0.006655989 0.007054145 0.001540381 6 6 0.000651198 0.004742427 0.000647249 7 6 -0.000053882 0.001898659 0.006254992 8 6 0.012151937 0.019017084 0.017298272 9 6 0.002694896 -0.003269000 -0.004043874 10 1 -0.000981462 0.000045855 -0.000675105 11 1 -0.001456432 0.000311892 -0.001057682 12 1 0.000513787 -0.012807293 -0.004254010 13 1 0.002629090 0.001143757 -0.000756959 14 6 -0.003920831 -0.001343664 -0.001191288 15 1 0.000742491 0.000333180 -0.000298221 16 1 0.000298225 0.000097485 -0.000700728 17 6 0.003372496 -0.002291654 -0.001064433 18 1 -0.000663844 -0.000981322 -0.000705885 19 1 -0.000687607 0.000457067 0.000704765 20 6 -0.001749454 -0.002646271 -0.016175316 21 1 -0.000609548 0.002969311 0.004100109 22 6 0.015135123 -0.007515541 0.001989525 23 1 -0.018287248 -0.000213093 -0.005341309 ------------------------------------------------------------------- Cartesian Forces: Max 0.019017084 RMS 0.006086362 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010141934 RMS 0.001824399 Search for a saddle point. Step number 69 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 67 68 69 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00485 -0.00442 0.00417 0.00895 0.01144 Eigenvalues --- 0.01389 0.01599 0.01931 0.02047 0.02197 Eigenvalues --- 0.02715 0.02795 0.03307 0.03424 0.03538 Eigenvalues --- 0.03966 0.04002 0.04057 0.04260 0.04409 Eigenvalues --- 0.04662 0.05061 0.06207 0.06611 0.07031 Eigenvalues --- 0.07809 0.08071 0.08172 0.08296 0.09317 Eigenvalues --- 0.11645 0.12110 0.12380 0.12722 0.13537 Eigenvalues --- 0.14480 0.15769 0.17200 0.18885 0.20029 Eigenvalues --- 0.22501 0.23081 0.24109 0.24594 0.24843 Eigenvalues --- 0.25842 0.27985 0.28444 0.29254 0.29649 Eigenvalues --- 0.30014 0.30044 0.30700 0.31120 0.32613 Eigenvalues --- 0.34584 0.34934 0.35638 0.35672 0.45131 Eigenvalues --- 0.55983 0.85570 0.869501000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R18 D39 D40 R20 D38 1 0.27438 -0.20603 -0.20523 0.19958 -0.19101 D51 D90 D91 D87 D88 1 0.17785 0.16437 0.16219 0.16015 0.15797 QST in optimization variable space. Eigenvectors 1 and 2 swapped, overlap= 0.6639 Tangent TS vect // Eig F Eigenval 1 R1 -0.00114 0.00280 0.00719 -0.00442 2 R2 -0.00197 0.00819 0.00600 -0.00485 3 R3 -0.00284 -0.04526 0.00067 0.00417 4 R4 0.00987 0.00168 -0.00166 0.00895 5 R5 0.02831 0.04118 0.00057 0.01144 6 R6 -0.00706 -0.01716 -0.00001 0.01389 7 R7 -0.00292 -0.02352 -0.00001 0.01599 8 R8 -0.01417 0.02378 -0.00060 0.01931 9 R9 -0.00203 0.00152 0.00012 0.02047 10 R10 -0.03247 0.00373 0.00083 0.02197 11 R11 0.01442 -0.00119 0.00047 0.02715 12 R12 -0.13099 0.03475 -0.00116 0.02795 13 R13 -0.16820 0.03093 0.00127 0.03307 14 R14 -0.02598 0.01408 0.00193 0.03424 15 R15 0.00439 -0.00589 -0.00042 0.03538 16 R16 -0.04044 -0.01558 -0.00081 0.03966 17 R17 -0.08945 0.09826 -0.00079 0.04002 18 R18 -0.13052 0.23855 -0.00055 0.04057 19 R19 -0.00230 -0.00097 -0.00083 0.04260 20 R20 -0.16733 0.13772 -0.00014 0.04409 21 R21 -0.02572 0.03936 -0.00036 0.04662 22 R22 -0.00403 -0.00283 0.00024 0.05061 23 R23 -0.00283 0.00081 -0.00138 0.06207 24 R24 -0.01890 -0.00574 -0.00147 0.06611 25 R25 -0.00409 -0.00065 0.00168 0.07031 26 R26 -0.00370 -0.00113 0.00076 0.07809 27 R27 0.04150 -0.00114 0.00179 0.08071 28 R28 0.00250 -0.00523 -0.00491 0.08172 29 R29 0.01701 0.00257 0.00617 0.08296 30 A1 0.00703 0.01708 0.00626 0.09317 31 A2 -0.01065 -0.02920 -0.00334 0.11645 32 A3 0.00374 0.01218 0.00036 0.12110 33 A4 0.00343 -0.01330 -0.00213 0.12380 34 A5 0.00359 0.01203 -0.00018 0.12722 35 A6 -0.00428 0.00220 -0.00044 0.13537 36 A7 -0.00328 -0.00154 0.00161 0.14480 37 A8 -0.00491 0.01137 0.00277 0.15769 38 A9 0.00658 -0.00603 -0.00131 0.17200 39 A10 -0.00286 -0.00829 -0.00154 0.18885 40 A11 -0.02256 0.02185 -0.00812 0.20029 41 A12 -0.00405 0.01744 0.00134 0.22501 42 A13 0.13552 -0.02007 0.00466 0.23081 43 A14 0.07940 -0.01683 -0.00447 0.24109 44 A15 0.01305 -0.00627 -0.00449 0.24594 45 A16 0.05855 -0.00532 -0.00165 0.24843 46 A17 -0.17651 -0.00803 0.00494 0.25842 47 A18 -0.14282 -0.01201 -0.00709 0.27985 48 A19 -0.00564 0.01350 0.00757 0.28444 49 A20 0.05636 0.00439 0.00561 0.29254 50 A21 0.12001 -0.03062 -0.00003 0.29649 51 A22 0.14682 -0.05623 0.00342 0.30014 52 A23 -0.04184 -0.00506 0.00224 0.30044 53 A24 -0.02951 -0.01018 0.00108 0.30700 54 A25 -0.12983 -0.00808 -0.00419 0.31120 55 A26 -0.16552 0.04630 0.00114 0.32613 56 A27 -0.01332 -0.00312 0.00312 0.34584 57 A28 0.00318 -0.00457 0.00681 0.34934 58 A29 0.00859 0.00549 0.00173 0.35638 59 A30 0.02863 0.00239 0.00208 0.35672 60 A31 -0.00877 -0.01332 0.00129 0.45131 61 A32 -0.03435 0.01143 0.00232 0.55983 62 A33 -0.00637 0.00036 0.00021 0.85570 63 A34 0.00017 0.00221 -0.00136 0.86950 64 A35 0.02180 -0.00445 0.000001000.00000 65 A36 0.01032 0.01029 0.000001000.00000 66 A37 -0.01867 -0.01220 0.000001000.00000 67 A38 0.01375 0.00394 0.000001000.00000 68 A39 -0.00418 -0.00562 0.000001000.00000 69 A40 -0.00288 0.00228 0.000001000.00000 70 A41 0.00160 0.00115 0.000001000.00000 71 A42 0.06857 -0.03337 0.000001000.00000 72 A43 -0.01054 0.01701 0.000001000.00000 73 A44 -0.00087 0.01588 0.000001000.00000 74 A45 -0.05870 0.00117 0.000001000.00000 75 A46 0.06511 -0.00520 0.000001000.00000 76 A47 -0.01142 0.03290 0.000001000.00000 77 A48 -0.08473 0.02042 0.000001000.00000 78 A49 0.01299 0.00381 0.000001000.00000 79 A50 -0.01346 -0.00475 0.000001000.00000 80 A51 0.00992 0.01085 0.000001000.00000 81 A52 0.01220 0.00860 0.000001000.00000 82 A53 0.02396 -0.06991 0.000001000.00000 83 A54 -0.03627 -0.00073 0.000001000.00000 84 A55 -0.02201 0.09295 0.000001000.00000 85 A56 0.03616 -0.06131 0.000001000.00000 86 A57 -0.04111 0.00577 0.000001000.00000 87 A58 0.01842 -0.11899 0.000001000.00000 88 A59 0.04020 -0.13378 0.000001000.00000 89 D1 0.04441 0.01019 0.000001000.00000 90 D2 0.00544 -0.00817 0.000001000.00000 91 D3 -0.16033 0.04199 0.000001000.00000 92 D4 -0.11712 0.04679 0.000001000.00000 93 D5 -0.03239 0.02637 0.000001000.00000 94 D6 -0.12031 0.06093 0.000001000.00000 95 D7 -0.07710 0.06573 0.000001000.00000 96 D8 0.00763 0.04531 0.000001000.00000 97 D9 0.01330 -0.02920 0.000001000.00000 98 D10 -0.01766 -0.04041 0.000001000.00000 99 D11 0.20230 -0.22853 0.000001000.00000 100 D12 -0.02077 0.06051 0.000001000.00000 101 D13 0.02034 0.05474 0.000001000.00000 102 D14 0.24439 -0.21511 0.000001000.00000 103 D15 0.02132 0.07393 0.000001000.00000 104 D16 0.06243 0.06816 0.000001000.00000 105 D17 -0.02287 -0.02434 0.000001000.00000 106 D18 -0.02084 -0.04446 0.000001000.00000 107 D19 0.11181 -0.03228 0.000001000.00000 108 D20 0.10654 -0.02828 0.000001000.00000 109 D21 -0.03326 -0.05013 0.000001000.00000 110 D22 -0.03123 -0.07024 0.000001000.00000 111 D23 0.10142 -0.05806 0.000001000.00000 112 D24 0.09615 -0.05407 0.000001000.00000 113 D25 0.00545 0.00478 0.000001000.00000 114 D26 -0.01392 -0.02322 0.000001000.00000 115 D27 0.01514 0.03044 0.000001000.00000 116 D28 -0.00423 0.00244 0.000001000.00000 117 D29 -0.02100 0.04516 0.000001000.00000 118 D30 -0.00960 0.05393 0.000001000.00000 119 D31 -0.00885 0.05715 0.000001000.00000 120 D32 0.00154 0.00935 0.000001000.00000 121 D33 0.01294 0.01812 0.000001000.00000 122 D34 0.01369 0.02134 0.000001000.00000 123 D35 0.04157 0.02668 0.000001000.00000 124 D36 0.05297 0.03545 0.000001000.00000 125 D37 0.05372 0.03867 0.000001000.00000 126 D38 0.03298 0.03336 0.000001000.00000 127 D39 0.04437 0.04213 0.000001000.00000 128 D40 0.04513 0.04535 0.000001000.00000 129 D41 0.05720 0.00200 0.000001000.00000 130 D42 0.04179 0.00517 0.000001000.00000 131 D43 -0.06228 0.01414 0.000001000.00000 132 D44 0.12401 0.01459 0.000001000.00000 133 D45 0.10859 0.01775 0.000001000.00000 134 D46 0.00452 0.02673 0.000001000.00000 135 D47 0.06346 -0.00285 0.000001000.00000 136 D48 0.04804 0.00032 0.000001000.00000 137 D49 -0.05603 0.00930 0.000001000.00000 138 D50 0.07955 -0.00134 0.000001000.00000 139 D51 0.01605 -0.00634 0.000001000.00000 140 D52 -0.02253 -0.02562 0.000001000.00000 141 D53 -0.00320 0.00247 0.000001000.00000 142 D54 0.01092 0.03102 0.000001000.00000 143 D55 0.03026 0.05912 0.000001000.00000 144 D56 -0.06942 0.00349 0.000001000.00000 145 D57 -0.05009 0.03158 0.000001000.00000 146 D58 -0.07810 0.05351 0.000001000.00000 147 D59 -0.05877 0.08160 0.000001000.00000 148 D60 -0.04619 -0.00953 0.000001000.00000 149 D61 -0.04520 -0.01478 0.000001000.00000 150 D62 -0.04364 -0.02278 0.000001000.00000 151 D63 -0.00996 0.04704 0.000001000.00000 152 D64 -0.00897 0.04179 0.000001000.00000 153 D65 -0.00741 0.03379 0.000001000.00000 154 D66 -0.09937 0.03233 0.000001000.00000 155 D67 -0.09839 0.02709 0.000001000.00000 156 D68 -0.09683 0.01908 0.000001000.00000 157 D69 -0.12418 0.02774 0.000001000.00000 158 D70 -0.12320 0.02249 0.000001000.00000 159 D71 -0.12164 0.01449 0.000001000.00000 160 D72 -0.16451 0.26128 0.000001000.00000 161 D73 0.04200 -0.00806 0.000001000.00000 162 D74 0.11235 -0.16186 0.000001000.00000 163 D75 -0.20343 0.26401 0.000001000.00000 164 D76 0.00308 -0.00533 0.000001000.00000 165 D77 0.07343 -0.15913 0.000001000.00000 166 D78 -0.12699 0.27079 0.000001000.00000 167 D79 0.07952 0.00145 0.000001000.00000 168 D80 0.14987 -0.15235 0.000001000.00000 169 D81 0.07953 -0.16032 0.000001000.00000 170 D82 0.10316 -0.14737 0.000001000.00000 171 D83 0.05112 -0.01832 0.000001000.00000 172 D84 0.03142 -0.03084 0.000001000.00000 173 D85 0.02919 -0.03140 0.000001000.00000 174 D86 0.03892 -0.03196 0.000001000.00000 175 D87 0.01921 -0.04448 0.000001000.00000 176 D88 0.01699 -0.04504 0.000001000.00000 177 D89 0.03285 -0.03096 0.000001000.00000 178 D90 0.01314 -0.04348 0.000001000.00000 179 D91 0.01092 -0.04404 0.000001000.00000 180 D92 0.04423 -0.02911 0.000001000.00000 181 D93 0.04311 -0.03042 0.000001000.00000 182 D94 -0.01824 -0.07872 0.000001000.00000 183 D95 -0.10161 0.03327 0.000001000.00000 184 D96 0.11362 -0.11273 0.000001000.00000 185 D97 0.03026 -0.00074 0.000001000.00000 186 D98 -0.12763 0.06136 0.000001000.00000 187 D99 -0.14940 0.10667 0.000001000.00000 188 D100 0.03771 -0.08309 0.000001000.00000 189 D101 0.03522 -0.08845 0.000001000.00000 190 D102 -0.04114 0.06310 0.000001000.00000 191 D103 -0.07491 0.10704 0.000001000.00000 192 D104 -0.04156 0.05697 0.000001000.00000 193 D105 -0.07533 0.10092 0.000001000.00000 194 D106 -0.13011 0.19431 0.000001000.00000 195 D107 -0.23559 0.42507 0.000001000.00000 RFO step: Lambda0=5.313592153D-03 Lambda=-1.01139521D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04455341 RMS(Int)= 0.01140762 Iteration 2 RMS(Cart)= 0.00621323 RMS(Int)= 0.00420234 Iteration 3 RMS(Cart)= 0.00030118 RMS(Int)= 0.00419354 Iteration 4 RMS(Cart)= 0.00000366 RMS(Int)= 0.00419354 Iteration 5 RMS(Cart)= 0.00000019 RMS(Int)= 0.00419354 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27895 -0.00280 0.00000 -0.01107 -0.01107 2.26788 R2 2.26434 0.00055 0.00000 0.00062 0.00062 2.26496 R3 2.56768 -0.00854 0.00000 -0.02217 -0.01996 2.54772 R4 2.87729 -0.00092 0.00000 0.00423 0.00557 2.88286 R5 2.85724 0.00067 0.00000 -0.03023 -0.02806 2.82918 R6 2.58743 0.00867 0.00000 0.05541 0.05451 2.64194 R7 2.83726 -0.00067 0.00000 0.01561 0.01411 2.85137 R8 2.56586 0.00264 0.00000 -0.00126 -0.00242 2.56344 R9 2.02886 0.00019 0.00000 -0.00020 -0.00020 2.02866 R10 2.04109 0.00026 0.00000 0.00437 0.00393 2.04503 R11 2.90420 0.00026 0.00000 0.00216 0.00520 2.90940 R12 2.88533 0.00356 0.00000 -0.00345 -0.00192 2.88342 R13 4.01983 0.00050 0.00000 -0.02714 -0.02541 3.99441 R14 2.62039 0.00382 0.00000 -0.02464 -0.02352 2.59687 R15 2.00023 0.01014 0.00000 0.05472 0.05831 2.05855 R16 2.84570 -0.00328 0.00000 -0.02104 -0.02345 2.82225 R17 5.06073 -0.00037 0.00000 0.00957 0.00848 5.06921 R18 3.51462 0.00698 0.00000 0.07603 0.06899 3.58361 R19 2.02401 -0.00004 0.00000 0.00027 0.00027 2.02427 R20 4.03097 0.00634 0.00000 0.08245 0.08444 4.11541 R21 4.81658 0.00097 0.00000 0.03031 0.03098 4.84756 R22 2.04149 -0.00086 0.00000 0.00001 0.00001 2.04150 R23 2.06346 -0.00014 0.00000 -0.00048 -0.00048 2.06298 R24 2.93922 -0.00157 0.00000 -0.01417 -0.01317 2.92605 R25 2.04040 -0.00014 0.00000 0.00106 0.00106 2.04147 R26 2.04796 -0.00011 0.00000 0.00181 0.00181 2.04977 R27 2.10190 -0.00350 0.00000 -0.03090 -0.03048 2.07142 R28 2.80168 0.00239 0.00000 0.02368 0.01861 2.82029 R29 2.04157 -0.00438 0.00000 -0.04154 -0.04101 2.00056 A1 2.19953 0.00073 0.00000 0.00037 -0.00054 2.19899 A2 2.23351 -0.00414 0.00000 -0.01446 -0.01552 2.21799 A3 1.85014 0.00340 0.00000 0.01399 0.01559 1.86573 A4 2.04177 0.00066 0.00000 0.00328 0.00512 2.04689 A5 2.42941 0.00051 0.00000 -0.01153 -0.00961 2.41980 A6 1.80904 -0.00117 0.00000 0.00699 0.00347 1.81251 A7 1.92551 0.00115 0.00000 0.00438 0.00317 1.92868 A8 2.09910 -0.00078 0.00000 -0.02050 -0.02245 2.07665 A9 2.08613 -0.00001 0.00000 0.00793 0.00888 2.09501 A10 2.09008 0.00073 0.00000 0.01131 0.01225 2.10234 A11 1.96199 -0.00127 0.00000 -0.02013 -0.02005 1.94193 A12 1.91596 0.00051 0.00000 -0.01550 -0.01752 1.89844 A13 1.78059 -0.00062 0.00000 -0.01571 -0.01314 1.76745 A14 1.37815 0.00019 0.00000 -0.03228 -0.02866 1.34949 A15 1.93053 0.00068 0.00000 0.01711 0.01751 1.94804 A16 1.89283 0.00063 0.00000 0.01328 0.01299 1.90582 A17 1.97812 -0.00009 0.00000 0.01836 0.01673 1.99484 A18 2.45270 -0.00093 0.00000 -0.00798 -0.01190 2.44079 A19 2.11552 -0.00078 0.00000 -0.04400 -0.04945 2.06607 A20 2.11097 0.00123 0.00000 0.04250 0.04306 2.15403 A21 1.66831 0.00061 0.00000 0.02786 0.02696 1.69527 A22 1.85698 0.00035 0.00000 0.05122 0.04893 1.90591 A23 2.02731 0.00005 0.00000 0.00551 0.01090 2.03821 A24 1.88056 -0.00256 0.00000 -0.00811 -0.00875 1.87180 A25 1.38144 0.00034 0.00000 -0.02418 -0.02367 1.35777 A26 1.50604 0.00039 0.00000 -0.06174 -0.06282 1.44322 A27 2.06525 -0.00134 0.00000 -0.00551 -0.00430 2.06095 A28 2.12043 0.00004 0.00000 0.00289 0.00214 2.12257 A29 2.09401 0.00128 0.00000 0.00296 0.00237 2.09639 A30 1.90871 -0.00007 0.00000 -0.00045 0.00121 1.90991 A31 1.82324 -0.00018 0.00000 0.01690 0.01792 1.84115 A32 1.99236 -0.00011 0.00000 -0.02222 -0.02659 1.96577 A33 1.87326 0.00012 0.00000 -0.00267 -0.00341 1.86985 A34 1.93383 0.00026 0.00000 0.00038 0.00044 1.93426 A35 1.92600 -0.00003 0.00000 0.00987 0.01234 1.93834 A36 1.95701 0.00079 0.00000 -0.00844 -0.00906 1.94795 A37 1.90361 -0.00034 0.00000 0.00936 0.00924 1.91284 A38 1.89430 -0.00009 0.00000 -0.00299 -0.00253 1.89177 A39 1.91339 -0.00080 0.00000 0.00660 0.00598 1.91937 A40 1.90571 0.00024 0.00000 -0.00346 -0.00248 1.90322 A41 1.88853 0.00019 0.00000 -0.00096 -0.00106 1.88747 A42 2.03868 -0.00033 0.00000 -0.01229 -0.01194 2.02675 A43 1.81966 -0.00030 0.00000 0.00426 0.00666 1.82632 A44 1.75174 -0.00061 0.00000 -0.01092 -0.01254 1.73920 A45 1.85628 -0.00003 0.00000 -0.00121 -0.00119 1.85509 A46 2.06364 -0.00094 0.00000 0.03338 0.03266 2.09630 A47 3.57139 -0.00091 0.00000 -0.00666 -0.00587 3.56552 A48 1.98708 0.00233 0.00000 -0.02129 -0.02110 1.96598 A49 0.75973 0.00106 0.00000 0.00562 0.00576 0.76548 A50 0.97286 0.00134 0.00000 -0.00645 -0.00668 0.96618 A51 2.74478 0.00372 0.00000 0.07673 0.05531 2.80010 A52 1.94252 -0.00328 0.00000 -0.03779 -0.03109 1.91143 A53 2.17907 0.00087 0.00000 0.04031 0.03952 2.21859 A54 1.59012 -0.00038 0.00000 -0.05757 -0.05586 1.53426 A55 0.56733 0.00289 0.00000 0.02571 0.02237 0.58971 A56 4.12159 -0.00241 0.00000 0.00252 0.00843 4.13001 A57 2.88845 -0.00100 0.00000 -0.07004 -0.05411 2.83435 A58 2.25680 -0.00302 0.00000 -0.02518 -0.02058 2.23621 A59 2.77520 -0.00104 0.00000 -0.02660 -0.03096 2.74424 D1 -2.80399 -0.00030 0.00000 -0.05164 -0.04823 -2.85222 D2 0.34050 0.00071 0.00000 -0.01828 -0.01989 0.32061 D3 0.40978 0.00132 0.00000 -0.01859 -0.01618 0.39361 D4 -1.63223 0.00174 0.00000 -0.01338 -0.01283 -1.64506 D5 2.66387 -0.00059 0.00000 0.00791 0.00827 2.67214 D6 -2.73479 0.00030 0.00000 -0.05277 -0.04488 -2.77967 D7 1.50638 0.00072 0.00000 -0.04757 -0.04153 1.46485 D8 -0.48070 -0.00161 0.00000 -0.02628 -0.02043 -0.50113 D9 3.03133 0.00065 0.00000 0.04559 0.04486 3.07619 D10 -0.04350 0.00057 0.00000 0.06039 0.05615 0.01265 D11 -0.01972 -0.00092 0.00000 0.25279 0.26271 0.24299 D12 2.94273 -0.00062 0.00000 -0.05264 -0.04983 2.89289 D13 0.05427 0.00038 0.00000 0.01740 0.00427 0.05855 D14 3.03076 -0.00083 0.00000 0.23395 0.24873 -3.00369 D15 -0.28997 -0.00053 0.00000 -0.07148 -0.06382 -0.35379 D16 3.10476 0.00047 0.00000 -0.00144 -0.00971 3.09505 D17 2.97634 -0.00017 0.00000 0.03191 0.03090 3.00724 D18 0.81964 -0.00053 0.00000 0.03539 0.03473 0.85437 D19 -1.28283 -0.00033 0.00000 0.02976 0.03026 -1.25257 D20 -1.62321 0.00034 0.00000 0.05641 0.05725 -1.56596 D21 -0.30010 -0.00052 0.00000 0.02211 0.02117 -0.27893 D22 -2.45681 -0.00088 0.00000 0.02559 0.02501 -2.43180 D23 1.72391 -0.00068 0.00000 0.01996 0.02053 1.74444 D24 1.38353 -0.00001 0.00000 0.04661 0.04753 1.43105 D25 -0.14889 -0.00033 0.00000 -0.02495 -0.02399 -0.17288 D26 2.90294 -0.00051 0.00000 -0.02037 -0.02112 2.88181 D27 3.12787 0.00008 0.00000 -0.01486 -0.01395 3.11391 D28 -0.10349 -0.00010 0.00000 -0.01027 -0.01108 -0.11458 D29 -0.83310 -0.00062 0.00000 -0.08182 -0.08464 -0.91774 D30 -2.95574 0.00010 0.00000 -0.09109 -0.09257 -3.04832 D31 1.27354 0.00012 0.00000 -0.09349 -0.09505 1.17849 D32 -3.00813 0.00016 0.00000 -0.05713 -0.05883 -3.06695 D33 1.15242 0.00088 0.00000 -0.06640 -0.06676 1.08566 D34 -0.90148 0.00090 0.00000 -0.06880 -0.06924 -0.97072 D35 1.14502 -0.00111 0.00000 -0.10027 -0.10232 1.04271 D36 -0.97761 -0.00039 0.00000 -0.10953 -0.11026 -1.08787 D37 -3.03152 -0.00037 0.00000 -0.11193 -0.11273 3.13894 D38 0.85453 -0.00013 0.00000 -0.15878 -0.15811 0.69641 D39 -1.26811 0.00059 0.00000 -0.16805 -0.16605 -1.43416 D40 2.96117 0.00061 0.00000 -0.17045 -0.16852 2.79265 D41 -2.73352 0.00064 0.00000 0.06627 0.06211 -2.67141 D42 -0.71167 0.00006 0.00000 0.06376 0.06286 -0.64881 D43 1.45500 0.00265 0.00000 0.06342 0.06217 1.51717 D44 -0.65978 -0.00084 0.00000 0.04122 0.03821 -0.62156 D45 1.36207 -0.00142 0.00000 0.03871 0.03897 1.40104 D46 -2.75444 0.00118 0.00000 0.03837 0.03828 -2.71617 D47 1.49114 0.00044 0.00000 0.08547 0.08311 1.57425 D48 -2.77020 -0.00014 0.00000 0.08296 0.08387 -2.68634 D49 -0.60353 0.00246 0.00000 0.08262 0.08318 -0.52035 D50 2.43293 -0.00003 0.00000 0.05511 0.05587 2.48880 D51 0.55176 -0.00089 0.00000 0.12028 0.11887 0.67063 D52 2.91172 -0.00181 0.00000 0.02103 0.01665 2.92837 D53 -0.14151 -0.00157 0.00000 0.01651 0.01383 -0.12768 D54 -0.49786 0.00046 0.00000 0.03985 0.03885 -0.45901 D55 2.73210 0.00070 0.00000 0.03533 0.03603 2.76813 D56 0.91036 0.00121 0.00000 0.02817 0.02784 0.93820 D57 -2.14287 0.00145 0.00000 0.02365 0.02502 -2.11785 D58 1.17091 0.00159 0.00000 0.01201 0.00930 1.18021 D59 -1.88232 0.00183 0.00000 0.00750 0.00648 -1.87584 D60 2.57763 -0.00015 0.00000 -0.09651 -0.09858 2.47905 D61 -1.70495 -0.00014 0.00000 -0.09125 -0.09281 -1.79775 D62 0.40022 -0.00036 0.00000 -0.08024 -0.08091 0.31931 D63 -0.81902 0.00188 0.00000 -0.08629 -0.08568 -0.90470 D64 1.18159 0.00189 0.00000 -0.08103 -0.07991 1.10168 D65 -2.99643 0.00167 0.00000 -0.07002 -0.06801 -3.06444 D66 1.00617 -0.00083 0.00000 -0.10680 -0.10738 0.89880 D67 3.00678 -0.00082 0.00000 -0.10154 -0.10160 2.90518 D68 -1.17124 -0.00104 0.00000 -0.09053 -0.08970 -1.26094 D69 0.71160 -0.00094 0.00000 -0.12390 -0.12128 0.59032 D70 2.71221 -0.00093 0.00000 -0.11864 -0.11551 2.59670 D71 -1.46581 -0.00115 0.00000 -0.10763 -0.10361 -1.56943 D72 2.34116 0.00021 0.00000 -0.27261 -0.28256 2.05861 D73 -0.63361 0.00015 0.00000 0.01370 0.01212 -0.62149 D74 2.22803 -0.00119 0.00000 0.09596 0.09669 2.32472 D75 0.15411 0.00168 0.00000 -0.23400 -0.23718 -0.08306 D76 -2.82066 0.00162 0.00000 0.05231 0.05750 -2.76316 D77 0.04098 0.00028 0.00000 0.13456 0.14207 0.18305 D78 -1.83907 0.00137 0.00000 -0.23394 -0.24334 -2.08241 D79 1.46935 0.00131 0.00000 0.05237 0.05134 1.52068 D80 -1.95220 -0.00004 0.00000 0.13463 0.13591 -1.81630 D81 -0.96374 -0.00139 0.00000 0.08884 0.09117 -0.87256 D82 1.15172 0.00005 0.00000 0.11979 0.12084 1.27256 D83 0.28774 0.00026 0.00000 0.10254 0.10333 0.39107 D84 2.40477 -0.00020 0.00000 0.11337 0.11312 2.51789 D85 -1.81229 -0.00029 0.00000 0.11404 0.11387 -1.69842 D86 -1.87624 0.00022 0.00000 0.11973 0.12113 -1.75511 D87 0.24078 -0.00024 0.00000 0.13057 0.13092 0.37170 D88 2.30691 -0.00033 0.00000 0.13123 0.13168 2.43859 D89 2.33462 -0.00007 0.00000 0.11653 0.11718 2.45181 D90 -1.83154 -0.00053 0.00000 0.12736 0.12697 -1.70456 D91 0.23459 -0.00062 0.00000 0.12802 0.12773 0.36232 D92 2.16464 -0.00055 0.00000 -0.01260 -0.01093 2.15371 D93 1.66876 0.00026 0.00000 -0.01477 -0.01263 1.65613 D94 0.47894 -0.00009 0.00000 0.05399 0.04482 0.52376 D95 -2.73158 0.00064 0.00000 -0.04975 -0.04513 -2.77671 D96 2.71679 -0.00164 0.00000 0.05073 0.04001 2.75680 D97 -0.49374 -0.00091 0.00000 -0.05300 -0.04994 -0.54368 D98 -2.60752 0.00033 0.00000 -0.08050 -0.07355 -2.68107 D99 -2.74319 -0.00085 0.00000 -0.12150 -0.11651 -2.85970 D100 2.46364 -0.00198 0.00000 0.01229 0.00765 2.47129 D101 2.19835 -0.00177 0.00000 0.00336 -0.00100 2.19735 D102 -0.82059 0.00152 0.00000 -0.04996 -0.04791 -0.86850 D103 -1.16160 0.00034 0.00000 -0.06993 -0.07118 -1.23278 D104 -0.94602 0.00120 0.00000 -0.06375 -0.06151 -1.00754 D105 -1.28704 0.00002 0.00000 -0.08372 -0.08478 -1.37182 D106 -3.08840 0.00022 0.00000 -0.18096 -0.16386 3.03092 D107 3.14071 -0.00023 0.00000 -0.35535 -0.33644 2.80428 Item Value Threshold Converged? Maximum Force 0.010142 0.000450 NO RMS Force 0.001824 0.000300 NO Maximum Displacement 0.221383 0.001800 NO RMS Displacement 0.047650 0.001200 NO Predicted change in Energy=-3.480370D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.464922 1.304081 -0.668467 2 8 0 0.798016 5.605098 -0.161235 3 6 0 0.886703 4.450886 -0.471852 4 6 0 0.357352 2.176542 -0.614230 5 8 0 -0.139409 3.588853 -0.618899 6 6 0 4.457839 3.766043 -1.290190 7 6 0 3.462061 4.267722 -0.273593 8 6 0 4.336412 1.665315 -0.262625 9 6 0 4.775587 2.447338 -1.303779 10 1 0 4.802635 4.416898 -2.071185 11 1 0 5.283293 2.000616 -2.134526 12 1 0 4.408768 0.582915 -0.361767 13 1 0 3.401401 5.348156 -0.283652 14 6 0 4.050925 2.198391 1.102942 15 1 0 3.182284 1.700513 1.508729 16 1 0 4.905529 1.904319 1.715270 17 6 0 3.860399 3.734979 1.114877 18 1 0 3.105390 4.007565 1.837859 19 1 0 4.793239 4.205070 1.407078 20 6 0 2.160768 3.687083 -0.819189 21 1 0 2.231126 3.747759 -1.911392 22 6 0 1.737824 2.307945 -0.436492 23 1 0 2.446645 1.527549 -0.340055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.511214 0.000000 3 C 3.430442 1.198563 0.000000 4 C 1.200111 3.486314 2.339471 0.000000 5 O 2.308376 2.270125 1.348196 1.497135 0.000000 6 C 5.539077 4.248643 3.727157 4.449430 4.649379 7 C 4.935615 2.983008 2.589464 3.758762 3.681127 8 C 4.831978 5.296453 4.438882 4.027145 4.884660 9 C 5.401259 5.205566 4.453058 4.479912 5.092083 10 H 6.277293 4.593114 4.230076 5.186758 5.217145 11 H 5.972979 6.083081 5.300784 5.158212 5.850242 12 H 4.936294 6.188705 5.232424 4.360890 5.457811 13 H 5.608127 2.618896 2.676606 4.408475 3.967982 14 C 4.932601 4.877008 4.191182 4.073283 4.738883 15 H 4.266082 4.870246 4.093525 3.565642 4.373360 16 H 5.906288 5.838552 5.236360 5.117283 5.808390 17 C 5.272380 3.808411 3.445737 4.205933 4.361857 18 H 5.132020 3.445643 3.233245 4.113040 4.091418 19 H 6.353887 4.514586 4.341869 5.279934 5.367991 20 C 3.549038 2.443108 1.525542 2.361367 2.310970 21 H 3.845140 2.926869 2.091443 2.768101 2.704668 22 C 2.431800 3.439509 2.306047 1.398056 2.279913 23 H 2.938540 4.401858 3.316125 2.204883 3.318795 6 7 8 9 10 6 C 0.000000 7 C 1.508882 0.000000 8 C 2.341729 2.745384 0.000000 9 C 1.356515 2.469905 1.374203 0.000000 10 H 1.073522 2.247382 3.325577 2.113956 0.000000 11 H 2.123914 3.452496 2.124388 1.071199 2.464440 12 H 3.316125 3.805501 1.089337 2.120853 4.216239 13 H 2.152269 1.082182 3.799737 3.368054 2.454786 14 C 2.889670 2.554161 1.493468 2.525750 3.944861 15 H 3.705052 3.137756 2.114462 3.317614 4.777036 16 H 3.563599 3.409523 2.071977 3.070246 4.545425 17 C 2.478356 1.539590 2.531325 2.888855 3.391727 18 H 3.416452 2.157110 3.378400 3.885068 4.281217 19 H 2.753270 2.144904 3.073590 3.230894 3.484720 20 C 2.346191 1.525838 3.021711 2.934122 3.013234 21 H 2.311813 2.113753 3.389283 2.921399 2.661943 22 C 3.202082 2.615388 2.682510 3.162218 4.063615 23 H 3.155711 2.923018 1.896363 2.683048 4.110454 11 12 13 14 15 11 H 0.000000 12 H 2.432560 0.000000 13 H 4.263013 4.871182 0.000000 14 C 3.469733 2.209794 3.502219 0.000000 15 H 4.216351 2.500409 4.070128 1.080316 0.000000 16 H 3.869485 2.511367 4.256536 1.091683 1.747504 17 C 3.948577 3.523733 2.183782 1.548400 2.180369 18 H 4.954891 4.273801 2.526977 2.169619 2.331679 19 H 4.200325 4.049276 2.470309 2.161085 2.979650 20 C 3.784765 3.859871 2.141292 3.079526 3.226323 21 H 3.523922 4.142428 2.565220 3.846872 4.097945 22 C 3.943111 3.180449 3.468967 2.780700 2.497864 23 H 3.389763 2.177781 3.938499 2.259642 1.997269 16 17 18 19 20 16 H 0.000000 17 C 2.191822 0.000000 18 H 2.771132 1.080299 0.000000 19 H 2.324015 1.084692 1.753115 0.000000 20 C 4.139498 2.575199 2.838120 3.486327 0.000000 21 H 4.868612 3.437005 3.858591 4.217322 1.096147 22 C 3.850629 2.991403 3.151446 4.041459 1.492435 23 H 3.226829 2.998045 3.365670 3.965866 2.230444 21 22 23 21 H 0.000000 22 C 2.119373 0.000000 23 H 2.728531 1.058652 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.645779 2.117576 0.023819 2 8 0 -1.747498 -2.296062 -0.229046 3 6 0 -1.578803 -1.142613 0.049613 4 6 0 -1.905921 1.173786 0.070026 5 8 0 -2.529610 -0.187226 0.078496 6 6 0 1.959698 -0.745999 1.151159 7 6 0 1.009992 -1.198079 0.069306 8 6 0 2.118744 1.313363 0.047790 9 6 0 2.395601 0.538568 1.148461 10 1 0 2.176685 -1.392492 1.980263 11 1 0 2.871426 0.971867 2.004796 12 1 0 2.282216 2.388148 0.116853 13 1 0 0.849212 -2.267479 0.109920 14 6 0 1.899980 0.752422 -1.318934 15 1 0 1.117842 1.308742 -1.814768 16 1 0 2.826098 0.943812 -1.864321 17 6 0 1.570058 -0.760253 -1.296334 18 1 0 0.855951 -0.993795 -2.072578 19 1 0 2.476591 -1.323212 -1.490836 20 6 0 -0.273032 -0.481880 0.480511 21 1 0 -0.299782 -0.503833 1.576112 22 6 0 -0.533491 0.912652 0.017044 23 1 0 0.249913 1.622134 -0.043449 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3091235 0.6926072 0.5525501 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 800.1679226459 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 4.12D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\final project\Dielsalder_react_prod_ENDO_Qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999914 -0.000641 0.004438 -0.012309 Ang= -1.50 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.523867962 A.U. after 16 cycles NFock= 16 Conv=0.53D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000543479 -0.002190905 -0.000694731 2 8 0.000179998 0.000115711 0.000402099 3 6 0.001019533 0.002167160 -0.003608859 4 6 0.005662224 0.003712003 0.005763655 5 8 0.002201514 -0.000538585 0.000212128 6 6 -0.003064905 0.006325807 -0.002283096 7 6 0.002869490 -0.000009332 0.003045797 8 6 0.012874988 -0.023856726 0.011855787 9 6 0.005100234 0.004238530 -0.009048701 10 1 -0.000440985 0.000317750 -0.000024053 11 1 -0.000504335 0.000418551 -0.000298170 12 1 -0.000972765 0.009435977 0.001616854 13 1 0.000226729 -0.000952581 0.001737785 14 6 -0.001109729 0.002352672 -0.001736470 15 1 -0.000577087 0.000386480 0.000609998 16 1 0.000109875 0.000932020 -0.000889018 17 6 0.001625513 0.001191072 0.001240495 18 1 -0.000575920 -0.000856021 -0.000735029 19 1 -0.001183449 0.001271997 0.000775175 20 6 -0.008493653 -0.002306938 0.003826108 21 1 0.000503891 0.003975139 -0.007426361 22 6 -0.001871597 0.006281316 -0.002290612 23 1 -0.013036084 -0.012411096 -0.002050780 ------------------------------------------------------------------- Cartesian Forces: Max 0.023856726 RMS 0.005167432 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013567280 RMS 0.001859230 Search for a saddle point. Step number 70 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 69 70 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00503 -0.00070 0.00453 0.00818 0.01145 Eigenvalues --- 0.01387 0.01578 0.01919 0.02078 0.02162 Eigenvalues --- 0.02709 0.02825 0.03306 0.03461 0.03548 Eigenvalues --- 0.03925 0.03982 0.04029 0.04262 0.04411 Eigenvalues --- 0.04709 0.05059 0.05996 0.06551 0.06866 Eigenvalues --- 0.07748 0.07924 0.08091 0.08154 0.09158 Eigenvalues --- 0.11274 0.12101 0.12370 0.12683 0.13484 Eigenvalues --- 0.14206 0.15470 0.16850 0.18395 0.19108 Eigenvalues --- 0.22205 0.22889 0.24002 0.24492 0.24831 Eigenvalues --- 0.25764 0.27813 0.28404 0.29171 0.29547 Eigenvalues --- 0.29725 0.30047 0.30685 0.31114 0.32745 Eigenvalues --- 0.34535 0.34933 0.35639 0.35672 0.44705 Eigenvalues --- 0.56020 0.85563 0.869471000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D107 D78 D75 R18 D72 1 0.42158 0.29102 0.27965 0.26224 0.25736 D11 D14 D106 D81 R20 1 -0.21871 -0.21624 0.19177 -0.16127 0.16036 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00122 -0.00071 0.00567 -0.00503 2 R2 -0.00134 0.00826 0.00508 -0.00070 3 R3 0.00640 -0.05026 0.00119 0.00453 4 R4 0.01074 0.01105 -0.00291 0.00818 5 R5 0.02709 0.04219 0.00091 0.01145 6 R6 -0.00427 -0.00513 -0.00003 0.01387 7 R7 -0.00039 -0.01845 0.00032 0.01578 8 R8 -0.01121 0.01940 0.00078 0.01919 9 R9 -0.00141 0.00157 0.00037 0.02078 10 R10 -0.03385 0.00519 -0.00211 0.02162 11 R11 0.01989 0.00351 -0.00032 0.02709 12 R12 -0.12098 0.03115 0.00085 0.02825 13 R13 -0.18964 0.02548 0.00060 0.03306 14 R14 -0.01948 -0.02246 -0.00291 0.03461 15 R15 0.00628 0.00776 0.00060 0.03548 16 R16 -0.04449 -0.02010 0.00068 0.03925 17 R17 -0.12493 0.13024 -0.00129 0.03982 18 R18 -0.15039 0.26224 0.00000 0.04029 19 R19 -0.00158 -0.00048 -0.00267 0.04262 20 R20 -0.18199 0.16036 0.00050 0.04411 21 R21 -0.05805 0.04450 -0.00107 0.04709 22 R22 -0.00279 -0.00358 -0.00058 0.05059 23 R23 -0.00198 0.00179 -0.00030 0.05996 24 R24 -0.02031 -0.00715 0.00472 0.06551 25 R25 -0.00279 -0.00008 -0.00550 0.06866 26 R26 -0.00249 0.00004 0.00175 0.07748 27 R27 0.03401 -0.02648 0.00499 0.07924 28 R28 -0.01174 -0.00340 -0.00292 0.08091 29 R29 0.01901 -0.01039 -0.00212 0.08154 30 A1 0.00408 0.01615 0.00224 0.09158 31 A2 -0.01011 -0.03595 0.00514 0.11274 32 A3 0.00730 0.01964 0.00087 0.12101 33 A4 0.00745 -0.01580 0.00168 0.12370 34 A5 0.00659 0.01695 -0.00076 0.12683 35 A6 -0.01076 -0.00085 0.00429 0.13484 36 A7 -0.00372 0.00155 -0.00069 0.14206 37 A8 -0.00888 0.01081 0.00267 0.15470 38 A9 0.00732 -0.00750 0.00019 0.16850 39 A10 0.00065 -0.00922 0.00151 0.18395 40 A11 -0.02105 0.00783 0.00471 0.19108 41 A12 -0.00958 0.01007 -0.00612 0.22205 42 A13 0.13471 -0.02510 -0.00190 0.22889 43 A14 0.08202 -0.02047 0.00114 0.24002 44 A15 0.01132 0.01197 0.00410 0.24492 45 A16 0.06231 -0.00207 0.00175 0.24831 46 A17 -0.16909 -0.00547 0.00562 0.25764 47 A18 -0.12918 -0.02427 0.00523 0.27813 48 A19 -0.00820 -0.00477 -0.00239 0.28404 49 A20 0.05578 0.02881 -0.00619 0.29171 50 A21 0.11945 -0.02487 -0.00021 0.29547 51 A22 0.14933 -0.05239 -0.00097 0.29725 52 A23 -0.04182 -0.00720 -0.00156 0.30047 53 A24 -0.02423 -0.01682 -0.00090 0.30685 54 A25 -0.12102 -0.02231 -0.00158 0.31114 55 A26 -0.15559 0.02083 0.01226 0.32745 56 A27 -0.01392 -0.00414 -0.00087 0.34535 57 A28 0.00434 -0.00651 0.00328 0.34933 58 A29 0.00830 0.00769 0.00042 0.35639 59 A30 0.03019 0.00082 0.00186 0.35672 60 A31 -0.00696 -0.00035 0.00162 0.44705 61 A32 -0.03861 -0.00434 0.00758 0.56020 62 A33 -0.00687 -0.00338 -0.00079 0.85563 63 A34 -0.00172 0.00829 0.00115 0.86947 64 A35 0.02555 -0.00147 0.000001000.00000 65 A36 0.00982 0.01188 0.000001000.00000 66 A37 -0.01908 -0.00546 0.000001000.00000 67 A38 0.01432 -0.00084 0.000001000.00000 68 A39 -0.00507 -0.00201 0.000001000.00000 69 A40 -0.00132 -0.00505 0.000001000.00000 70 A41 0.00149 0.00120 0.000001000.00000 71 A42 0.08285 -0.04318 0.000001000.00000 72 A43 -0.02095 0.02531 0.000001000.00000 73 A44 -0.00444 0.01101 0.000001000.00000 74 A45 -0.07611 0.01223 0.000001000.00000 75 A46 0.06226 0.00303 0.000001000.00000 76 A47 -0.02539 0.03632 0.000001000.00000 77 A48 -0.06616 0.00614 0.000001000.00000 78 A49 0.02667 0.00082 0.000001000.00000 79 A50 0.00627 -0.00807 0.000001000.00000 80 A51 -0.04083 0.05366 0.000001000.00000 81 A52 0.02715 0.01391 0.000001000.00000 82 A53 -0.01040 -0.05628 0.000001000.00000 83 A54 -0.02311 -0.01979 0.000001000.00000 84 A55 -0.01264 0.08389 0.000001000.00000 85 A56 0.01675 -0.04236 0.000001000.00000 86 A57 -0.03392 0.01120 0.000001000.00000 87 A58 0.00200 -0.09924 0.000001000.00000 88 A59 0.01440 -0.09284 0.000001000.00000 89 D1 0.04223 -0.02617 0.000001000.00000 90 D2 0.00071 -0.02036 0.000001000.00000 91 D3 -0.15440 0.07396 0.000001000.00000 92 D4 -0.09068 0.06491 0.000001000.00000 93 D5 -0.02452 0.05877 0.000001000.00000 94 D6 -0.11195 0.06930 0.000001000.00000 95 D7 -0.04823 0.06025 0.000001000.00000 96 D8 0.01793 0.05411 0.000001000.00000 97 D9 0.01196 -0.02390 0.000001000.00000 98 D10 -0.02038 -0.02787 0.000001000.00000 99 D11 0.20397 -0.21871 0.000001000.00000 100 D12 -0.01640 0.06289 0.000001000.00000 101 D13 0.01752 0.05169 0.000001000.00000 102 D14 0.24720 -0.21624 0.000001000.00000 103 D15 0.02683 0.06536 0.000001000.00000 104 D16 0.06075 0.05416 0.000001000.00000 105 D17 -0.02104 -0.01918 0.000001000.00000 106 D18 -0.01476 -0.04642 0.000001000.00000 107 D19 0.11325 -0.03164 0.000001000.00000 108 D20 0.10101 -0.01592 0.000001000.00000 109 D21 -0.02812 -0.06612 0.000001000.00000 110 D22 -0.02183 -0.09336 0.000001000.00000 111 D23 0.10617 -0.07858 0.000001000.00000 112 D24 0.09393 -0.06287 0.000001000.00000 113 D25 0.00535 0.00084 0.000001000.00000 114 D26 -0.01119 -0.03780 0.000001000.00000 115 D27 0.01189 0.04783 0.000001000.00000 116 D28 -0.00464 0.00919 0.000001000.00000 117 D29 -0.03137 0.02876 0.000001000.00000 118 D30 -0.01833 0.02713 0.000001000.00000 119 D31 -0.01765 0.02925 0.000001000.00000 120 D32 -0.00562 0.00391 0.000001000.00000 121 D33 0.00742 0.00228 0.000001000.00000 122 D34 0.00810 0.00440 0.000001000.00000 123 D35 0.03465 0.00122 0.000001000.00000 124 D36 0.04768 -0.00041 0.000001000.00000 125 D37 0.04837 0.00171 0.000001000.00000 126 D38 0.03773 -0.00140 0.000001000.00000 127 D39 0.05076 -0.00302 0.000001000.00000 128 D40 0.05145 -0.00090 0.000001000.00000 129 D41 0.05448 0.00735 0.000001000.00000 130 D42 0.02268 0.02303 0.000001000.00000 131 D43 -0.07408 0.02964 0.000001000.00000 132 D44 0.12267 0.00294 0.000001000.00000 133 D45 0.09087 0.01862 0.000001000.00000 134 D46 -0.00590 0.02523 0.000001000.00000 135 D47 0.06041 0.01308 0.000001000.00000 136 D48 0.02861 0.02876 0.000001000.00000 137 D49 -0.06816 0.03537 0.000001000.00000 138 D50 0.05750 0.01588 0.000001000.00000 139 D51 -0.01455 0.02574 0.000001000.00000 140 D52 -0.01864 -0.03159 0.000001000.00000 141 D53 -0.00218 0.00718 0.000001000.00000 142 D54 0.00312 0.04896 0.000001000.00000 143 D55 0.01958 0.08773 0.000001000.00000 144 D56 -0.06384 0.00645 0.000001000.00000 145 D57 -0.04738 0.04522 0.000001000.00000 146 D58 -0.06881 0.05070 0.000001000.00000 147 D59 -0.05234 0.08946 0.000001000.00000 148 D60 -0.04352 -0.04997 0.000001000.00000 149 D61 -0.04091 -0.05369 0.000001000.00000 150 D62 -0.03642 -0.05823 0.000001000.00000 151 D63 -0.01797 0.02961 0.000001000.00000 152 D64 -0.01536 0.02589 0.000001000.00000 153 D65 -0.01087 0.02135 0.000001000.00000 154 D66 -0.09749 0.00101 0.000001000.00000 155 D67 -0.09488 -0.00271 0.000001000.00000 156 D68 -0.09039 -0.00725 0.000001000.00000 157 D69 -0.12591 -0.00301 0.000001000.00000 158 D70 -0.12330 -0.00673 0.000001000.00000 159 D71 -0.11881 -0.01127 0.000001000.00000 160 D72 -0.16820 0.25736 0.000001000.00000 161 D73 0.03206 -0.00622 0.000001000.00000 162 D74 0.11150 -0.16027 0.000001000.00000 163 D75 -0.20440 0.27965 0.000001000.00000 164 D76 -0.00413 0.01607 0.000001000.00000 165 D77 0.07530 -0.13798 0.000001000.00000 166 D78 -0.13341 0.29102 0.000001000.00000 167 D79 0.06685 0.02744 0.000001000.00000 168 D80 0.14629 -0.12661 0.000001000.00000 169 D81 0.08059 -0.16127 0.000001000.00000 170 D82 0.09900 -0.12758 0.000001000.00000 171 D83 0.05168 0.01916 0.000001000.00000 172 D84 0.03057 0.01884 0.000001000.00000 173 D85 0.02861 0.01610 0.000001000.00000 174 D86 0.04157 0.01507 0.000001000.00000 175 D87 0.02046 0.01475 0.000001000.00000 176 D88 0.01849 0.01200 0.000001000.00000 177 D89 0.03474 0.01486 0.000001000.00000 178 D90 0.01363 0.01455 0.000001000.00000 179 D91 0.01166 0.01180 0.000001000.00000 180 D92 0.04652 -0.03061 0.000001000.00000 181 D93 0.05468 -0.03215 0.000001000.00000 182 D94 -0.02604 -0.07798 0.000001000.00000 183 D95 -0.11051 0.03035 0.000001000.00000 184 D96 0.12229 -0.12405 0.000001000.00000 185 D97 0.03781 -0.01572 0.000001000.00000 186 D98 -0.13879 0.05526 0.000001000.00000 187 D99 -0.15929 0.08677 0.000001000.00000 188 D100 0.05030 -0.09095 0.000001000.00000 189 D101 0.05064 -0.09521 0.000001000.00000 190 D102 -0.03393 0.05113 0.000001000.00000 191 D103 -0.06297 0.08133 0.000001000.00000 192 D104 -0.03232 0.04722 0.000001000.00000 193 D105 -0.06136 0.07742 0.000001000.00000 194 D106 -0.12592 0.19177 0.000001000.00000 195 D107 -0.24027 0.42158 0.000001000.00000 RFO step: Lambda0=3.686437113D-03 Lambda=-7.91346325D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.706 Iteration 1 RMS(Cart)= 0.03340384 RMS(Int)= 0.01217834 Iteration 2 RMS(Cart)= 0.00591971 RMS(Int)= 0.00174016 Iteration 3 RMS(Cart)= 0.00006101 RMS(Int)= 0.00173936 Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.00173936 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26788 0.00200 0.00000 0.00575 0.00575 2.27364 R2 2.26496 0.00020 0.00000 -0.00220 -0.00220 2.26275 R3 2.54772 -0.00144 0.00000 0.00908 0.00902 2.55674 R4 2.88286 -0.00224 0.00000 -0.01870 -0.01923 2.86362 R5 2.82918 -0.00015 0.00000 -0.03581 -0.03562 2.79355 R6 2.64194 -0.00582 0.00000 -0.00121 -0.00108 2.64086 R7 2.85137 0.00076 0.00000 -0.00069 -0.00193 2.84944 R8 2.56344 0.00612 0.00000 0.00925 0.00729 2.57073 R9 2.02866 0.00007 0.00000 -0.00032 -0.00032 2.02834 R10 2.04503 -0.00151 0.00000 -0.00422 -0.00422 2.04081 R11 2.90940 0.00055 0.00000 -0.00882 -0.00832 2.90108 R12 2.88342 0.00111 0.00000 -0.01046 -0.00987 2.87354 R13 3.99441 0.00293 0.00000 -0.01559 -0.01587 3.97855 R14 2.59687 0.01357 0.00000 0.05725 0.05671 2.65357 R15 2.05855 -0.00753 0.00000 -0.02795 -0.02897 2.02958 R16 2.82225 0.00092 0.00000 -0.00176 -0.00182 2.82042 R17 5.06921 0.00439 0.00000 0.01421 0.01248 5.08169 R18 3.58361 0.00597 0.00000 0.11401 0.11385 3.69746 R19 2.02427 -0.00018 0.00000 -0.00054 -0.00054 2.02374 R20 4.11541 0.00049 0.00000 0.07550 0.07732 4.19273 R21 4.84756 0.00070 0.00000 0.03923 0.03965 4.88722 R22 2.04150 0.00052 0.00000 0.00494 0.00494 2.04645 R23 2.06298 -0.00066 0.00000 -0.00290 -0.00290 2.06008 R24 2.92605 0.00144 0.00000 -0.00622 -0.00555 2.92050 R25 2.04147 -0.00031 0.00000 0.00010 0.00010 2.04157 R26 2.04977 -0.00026 0.00000 -0.00039 -0.00039 2.04938 R27 2.07142 0.00492 0.00000 0.04845 0.04776 2.11918 R28 2.82029 0.00347 0.00000 0.01607 0.01736 2.83765 R29 2.00056 0.00327 0.00000 0.01556 0.01882 2.01938 A1 2.19899 0.00092 0.00000 -0.00315 -0.00309 2.19590 A2 2.21799 0.00050 0.00000 0.01292 0.01298 2.23097 A3 1.86573 -0.00139 0.00000 -0.00883 -0.00941 1.85631 A4 2.04689 0.00052 0.00000 0.00562 0.00545 2.05234 A5 2.41980 -0.00177 0.00000 -0.03377 -0.03379 2.38601 A6 1.81251 0.00129 0.00000 0.02849 0.02860 1.84111 A7 1.92868 0.00065 0.00000 -0.00420 -0.00414 1.92454 A8 2.07665 0.00052 0.00000 -0.01061 -0.01141 2.06523 A9 2.09501 -0.00078 0.00000 0.00657 0.00676 2.10177 A10 2.10234 0.00032 0.00000 0.00779 0.00798 2.11031 A11 1.94193 -0.00054 0.00000 0.01495 0.01455 1.95648 A12 1.89844 0.00111 0.00000 0.00038 0.00088 1.89932 A13 1.76745 -0.00002 0.00000 -0.01354 -0.01339 1.75407 A14 1.34949 -0.00107 0.00000 -0.04854 -0.04816 1.30132 A15 1.94804 -0.00047 0.00000 -0.02304 -0.02281 1.92523 A16 1.90582 -0.00024 0.00000 0.00481 0.00452 1.91034 A17 1.99484 0.00020 0.00000 0.01855 0.01852 2.01336 A18 2.44079 0.00135 0.00000 0.01389 0.01142 2.45221 A19 2.06607 0.00117 0.00000 0.01722 0.01586 2.08193 A20 2.15403 -0.00277 0.00000 -0.02624 -0.02566 2.12837 A21 1.69527 -0.00181 0.00000 -0.00876 -0.00849 1.68678 A22 1.90591 -0.00069 0.00000 0.02913 0.02895 1.93487 A23 2.03821 0.00200 0.00000 0.00978 0.01064 2.04885 A24 1.87180 0.00058 0.00000 0.01707 0.01597 1.88778 A25 1.35777 -0.00083 0.00000 -0.01727 -0.01696 1.34081 A26 1.44322 -0.00008 0.00000 -0.02704 -0.02797 1.41525 A27 2.06095 -0.00156 0.00000 0.00918 0.00961 2.07056 A28 2.12257 0.00028 0.00000 -0.00326 -0.00356 2.11900 A29 2.09639 0.00126 0.00000 -0.00522 -0.00542 2.09097 A30 1.90991 -0.00045 0.00000 -0.00174 -0.00126 1.90866 A31 1.84115 -0.00061 0.00000 -0.00334 -0.00301 1.83814 A32 1.96577 0.00235 0.00000 0.01844 0.01719 1.98297 A33 1.86985 0.00066 0.00000 0.00138 0.00114 1.87099 A34 1.93426 -0.00131 0.00000 -0.01374 -0.01341 1.92085 A35 1.93834 -0.00066 0.00000 -0.00117 -0.00084 1.93750 A36 1.94795 0.00087 0.00000 -0.01079 -0.01148 1.93647 A37 1.91284 -0.00024 0.00000 0.00183 0.00199 1.91483 A38 1.89177 -0.00060 0.00000 -0.00010 0.00016 1.89193 A39 1.91937 -0.00075 0.00000 -0.00118 -0.00102 1.91835 A40 1.90322 0.00065 0.00000 0.01315 0.01338 1.91660 A41 1.88747 0.00005 0.00000 -0.00260 -0.00273 1.88474 A42 2.02675 -0.00006 0.00000 0.01181 0.01149 2.03823 A43 1.82632 -0.00080 0.00000 -0.01099 -0.01217 1.81415 A44 1.73920 0.00094 0.00000 0.01716 0.01741 1.75661 A45 1.85509 -0.00111 0.00000 -0.02889 -0.02857 1.82652 A46 2.09630 -0.00102 0.00000 0.00937 0.00812 2.10441 A47 3.56552 0.00014 0.00000 0.00616 0.00524 3.57076 A48 1.96598 0.00256 0.00000 0.00366 0.00472 1.97069 A49 0.76548 -0.00002 0.00000 0.00838 0.00819 0.77368 A50 0.96618 -0.00013 0.00000 -0.01621 -0.01609 0.95009 A51 2.80010 -0.00034 0.00000 0.00949 -0.00510 2.79500 A52 1.91143 -0.00139 0.00000 -0.04085 -0.04126 1.87017 A53 2.21859 -0.00273 0.00000 -0.03872 -0.03629 2.18229 A54 1.53426 0.00179 0.00000 -0.01313 -0.01345 1.52081 A55 0.58971 0.00242 0.00000 0.06997 0.06897 0.65867 A56 4.13001 -0.00412 0.00000 -0.07956 -0.07755 4.05246 A57 2.83435 0.00119 0.00000 -0.04790 -0.04058 2.79376 A58 2.23621 -0.00360 0.00000 -0.09627 -0.09414 2.14207 A59 2.74424 -0.00565 0.00000 -0.12208 -0.12024 2.62400 D1 -2.85222 0.00145 0.00000 0.01659 0.01698 -2.83524 D2 0.32061 0.00047 0.00000 -0.01472 -0.01374 0.30687 D3 0.39361 -0.00019 0.00000 -0.07116 -0.07106 0.32255 D4 -1.64506 0.00176 0.00000 -0.03428 -0.03362 -1.67868 D5 2.67214 -0.00080 0.00000 -0.03794 -0.03833 2.63381 D6 -2.77967 0.00081 0.00000 -0.03977 -0.03991 -2.81958 D7 1.46485 0.00276 0.00000 -0.00290 -0.00247 1.46238 D8 -0.50113 0.00020 0.00000 -0.00656 -0.00718 -0.50832 D9 3.07619 -0.00007 0.00000 0.03046 0.02928 3.10547 D10 0.01265 -0.00036 0.00000 0.02897 0.02849 0.04114 D11 0.24299 -0.00047 0.00000 0.27216 0.27516 0.51815 D12 2.89289 0.00025 0.00000 -0.02937 -0.02767 2.86522 D13 0.05855 -0.00093 0.00000 0.01853 0.01292 0.07146 D14 -3.00369 0.00016 0.00000 0.27851 0.28031 -2.72338 D15 -0.35379 0.00088 0.00000 -0.02302 -0.02251 -0.37630 D16 3.09505 -0.00030 0.00000 0.02489 0.01808 3.11312 D17 3.00724 -0.00040 0.00000 -0.00052 -0.00003 3.00721 D18 0.85437 -0.00020 0.00000 0.01836 0.01855 0.87293 D19 -1.25257 -0.00090 0.00000 0.00398 0.00393 -1.24864 D20 -1.56596 -0.00140 0.00000 0.01622 0.01759 -1.54838 D21 -0.27893 0.00003 0.00000 0.02942 0.02941 -0.24952 D22 -2.43180 0.00022 0.00000 0.04830 0.04799 -2.38381 D23 1.74444 -0.00048 0.00000 0.03392 0.03337 1.77781 D24 1.43105 -0.00097 0.00000 0.04616 0.04702 1.47807 D25 -0.17288 0.00005 0.00000 -0.00381 -0.00404 -0.17692 D26 2.88181 -0.00011 0.00000 0.00517 0.00442 2.88624 D27 3.11391 -0.00028 0.00000 -0.03377 -0.03351 3.08041 D28 -0.11458 -0.00044 0.00000 -0.02478 -0.02505 -0.13962 D29 -0.91774 -0.00059 0.00000 -0.04193 -0.04202 -0.95976 D30 -3.04832 -0.00006 0.00000 -0.03449 -0.03449 -3.08281 D31 1.17849 0.00036 0.00000 -0.03234 -0.03243 1.14607 D32 -3.06695 -0.00036 0.00000 -0.04579 -0.04589 -3.11285 D33 1.08566 0.00018 0.00000 -0.03835 -0.03836 1.04729 D34 -0.97072 0.00059 0.00000 -0.03620 -0.03630 -1.00701 D35 1.04271 0.00019 0.00000 -0.04808 -0.04769 0.99502 D36 -1.08787 0.00072 0.00000 -0.04063 -0.04016 -1.12803 D37 3.13894 0.00114 0.00000 -0.03848 -0.03809 3.10085 D38 0.69641 -0.00045 0.00000 -0.11366 -0.11405 0.58236 D39 -1.43416 0.00008 0.00000 -0.10622 -0.10652 -1.54068 D40 2.79265 0.00050 0.00000 -0.10407 -0.10446 2.68819 D41 -2.67141 0.00230 0.00000 0.09095 0.09200 -2.57941 D42 -0.64881 0.00051 0.00000 0.06403 0.06370 -0.58512 D43 1.51717 0.00190 0.00000 0.04611 0.04709 1.56426 D44 -0.62156 0.00158 0.00000 0.10314 0.10364 -0.51792 D45 1.40104 -0.00021 0.00000 0.07622 0.07534 1.47638 D46 -2.71617 0.00118 0.00000 0.05829 0.05873 -2.65744 D47 1.57425 0.00091 0.00000 0.09035 0.09088 1.66513 D48 -2.68634 -0.00088 0.00000 0.06343 0.06258 -2.62376 D49 -0.52035 0.00051 0.00000 0.04550 0.04597 -0.47439 D50 2.48880 0.00033 0.00000 0.05415 0.05433 2.54312 D51 0.67063 -0.00023 0.00000 0.10921 0.10933 0.77996 D52 2.92837 -0.00081 0.00000 0.02091 0.01994 2.94831 D53 -0.12768 -0.00061 0.00000 0.01198 0.01154 -0.11614 D54 -0.45901 0.00142 0.00000 0.02629 0.02575 -0.43326 D55 2.76813 0.00162 0.00000 0.01736 0.01735 2.78548 D56 0.93820 -0.00078 0.00000 -0.00037 0.00020 0.93840 D57 -2.11785 -0.00057 0.00000 -0.00930 -0.00820 -2.12605 D58 1.18021 -0.00025 0.00000 0.00181 -0.00042 1.17979 D59 -1.87584 -0.00005 0.00000 -0.00712 -0.00882 -1.88466 D60 2.47905 -0.00135 0.00000 -0.05196 -0.05177 2.42728 D61 -1.79775 -0.00111 0.00000 -0.05291 -0.05259 -1.85035 D62 0.31931 -0.00097 0.00000 -0.04589 -0.04559 0.27373 D63 -0.90470 0.00076 0.00000 -0.04558 -0.04526 -0.94996 D64 1.10168 0.00099 0.00000 -0.04653 -0.04608 1.05560 D65 -3.06444 0.00114 0.00000 -0.03951 -0.03907 -3.10351 D66 0.89880 0.00082 0.00000 -0.03546 -0.03638 0.86242 D67 2.90518 0.00105 0.00000 -0.03641 -0.03720 2.86798 D68 -1.26094 0.00119 0.00000 -0.02939 -0.03019 -1.29114 D69 0.59032 -0.00023 0.00000 -0.06715 -0.06694 0.52338 D70 2.59670 0.00000 0.00000 -0.06810 -0.06776 2.52894 D71 -1.56943 0.00014 0.00000 -0.06108 -0.06075 -1.63018 D72 2.05861 0.00105 0.00000 -0.26286 -0.26498 1.79362 D73 -0.62149 0.00060 0.00000 0.02457 0.02489 -0.59660 D74 2.32472 0.00131 0.00000 0.08717 0.08503 2.40975 D75 -0.08306 0.00038 0.00000 -0.28387 -0.28430 -0.36736 D76 -2.76316 -0.00008 0.00000 0.00356 0.00558 -2.75758 D77 0.18305 0.00063 0.00000 0.06616 0.06572 0.24877 D78 -2.08241 -0.00147 0.00000 -0.28833 -0.28970 -2.37211 D79 1.52068 -0.00193 0.00000 -0.00090 0.00017 1.52086 D80 -1.81630 -0.00122 0.00000 0.06170 0.06031 -1.75598 D81 -0.87256 0.00148 0.00000 0.08413 0.08262 -0.78994 D82 1.27256 -0.00154 0.00000 0.04942 0.04745 1.32001 D83 0.39107 -0.00022 0.00000 0.04275 0.04274 0.43381 D84 2.51789 -0.00045 0.00000 0.03698 0.03691 2.55479 D85 -1.69842 -0.00044 0.00000 0.04102 0.04106 -1.65736 D86 -1.75511 -0.00036 0.00000 0.04189 0.04205 -1.71307 D87 0.37170 -0.00059 0.00000 0.03613 0.03621 0.40792 D88 2.43859 -0.00058 0.00000 0.04016 0.04037 2.47895 D89 2.45181 0.00010 0.00000 0.04987 0.04978 2.50159 D90 -1.70456 -0.00013 0.00000 0.04410 0.04395 -1.66061 D91 0.36232 -0.00012 0.00000 0.04814 0.04810 0.41042 D92 2.15371 -0.00104 0.00000 -0.00667 -0.00677 2.14694 D93 1.65613 -0.00064 0.00000 -0.01343 -0.01198 1.64415 D94 0.52376 -0.00021 0.00000 0.01610 0.01599 0.53976 D95 -2.77671 -0.00014 0.00000 -0.06991 -0.07026 -2.84697 D96 2.75680 -0.00016 0.00000 0.05301 0.05292 2.80972 D97 -0.54368 -0.00009 0.00000 -0.03300 -0.03333 -0.57700 D98 -2.68107 -0.00037 0.00000 -0.09538 -0.09477 -2.77584 D99 -2.85970 0.00069 0.00000 -0.09029 -0.09128 -2.95098 D100 2.47129 -0.00062 0.00000 0.00829 0.00860 2.47989 D101 2.19735 -0.00049 0.00000 -0.00493 -0.00332 2.19403 D102 -0.86850 -0.00047 0.00000 -0.04366 -0.04443 -0.91292 D103 -1.23278 0.00170 0.00000 -0.02182 -0.02555 -1.25833 D104 -1.00754 -0.00089 0.00000 -0.06696 -0.06662 -1.07416 D105 -1.37182 0.00128 0.00000 -0.04511 -0.04774 -1.41956 D106 3.03092 0.00002 0.00000 -0.13648 -0.13143 2.89949 D107 2.80428 0.00325 0.00000 -0.14323 -0.13571 2.66856 Item Value Threshold Converged? Maximum Force 0.013567 0.000450 NO RMS Force 0.001859 0.000300 NO Maximum Displacement 0.186423 0.001800 NO RMS Displacement 0.037229 0.001200 NO Predicted change in Energy=-3.884620D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.454578 1.312904 -0.738982 2 8 0 0.787896 5.609164 -0.218689 3 6 0 0.889498 4.454381 -0.518541 4 6 0 0.357193 2.195200 -0.638144 5 8 0 -0.135316 3.588030 -0.690930 6 6 0 4.427557 3.788176 -1.294532 7 6 0 3.453707 4.264548 -0.246520 8 6 0 4.333714 1.648922 -0.261061 9 6 0 4.747315 2.466275 -1.325334 10 1 0 4.772468 4.456896 -2.059994 11 1 0 5.240048 2.030799 -2.170577 12 1 0 4.419319 0.582350 -0.353736 13 1 0 3.373550 5.341322 -0.225914 14 6 0 4.062560 2.200391 1.099059 15 1 0 3.177538 1.728742 1.507749 16 1 0 4.907687 1.885261 1.711332 17 6 0 3.903245 3.737427 1.123465 18 1 0 3.182969 4.020788 1.877172 19 1 0 4.850823 4.201260 1.374583 20 6 0 2.159678 3.670485 -0.780223 21 1 0 2.271817 3.702154 -1.895574 22 6 0 1.725135 2.293020 -0.369574 23 1 0 2.386043 1.463143 -0.241405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.502477 0.000000 3 C 3.424034 1.197396 0.000000 4 C 1.203156 3.466497 2.324125 0.000000 5 O 2.297920 2.271633 1.352969 1.478285 0.000000 6 C 5.501895 4.209580 3.682913 4.419987 4.606973 7 C 4.922338 2.985853 2.585576 3.744860 3.679166 8 C 4.823800 5.315838 4.449665 4.031542 4.890516 9 C 5.360388 5.174882 4.414321 4.451840 5.049840 10 H 6.241135 4.538164 4.177743 5.160580 5.168714 11 H 5.915538 6.036241 5.246928 5.120317 5.788683 12 H 4.943378 6.202768 5.242081 4.379845 5.467404 13 H 5.580856 2.599499 2.653829 4.377948 3.949989 14 C 4.956870 4.907098 4.214904 4.092389 4.769880 15 H 4.291035 4.873258 4.095129 3.574463 4.389321 16 H 5.923303 5.879210 5.264842 5.130605 5.839706 17 C 5.323311 3.874296 3.506120 4.249261 4.429934 18 H 5.235326 3.556957 3.344765 4.200548 4.218227 19 H 6.399769 4.585639 4.397736 5.316772 5.431756 20 C 3.520543 2.440406 1.515364 2.333582 2.298210 21 H 3.805188 2.941199 2.091141 2.741866 2.694157 22 C 2.418312 3.449346 2.322059 1.397485 2.289453 23 H 2.887782 4.443432 3.356182 2.193067 3.327833 6 7 8 9 10 6 C 0.000000 7 C 1.507860 0.000000 8 C 2.377662 2.759732 0.000000 9 C 1.360373 2.463948 1.404211 0.000000 10 H 1.073351 2.250514 3.363537 2.122010 0.000000 11 H 2.125081 3.447120 2.147911 1.070916 2.473217 12 H 3.341031 3.808212 1.074008 2.144938 4.248310 13 H 2.159893 1.079951 3.815360 3.370734 2.470432 14 C 2.895438 2.538115 1.492504 2.533232 3.946568 15 H 3.695483 3.095810 2.114664 3.321824 4.766069 16 H 3.589823 3.407088 2.067762 3.095907 4.566672 17 C 2.474710 1.535187 2.542454 2.885290 3.377514 18 H 3.415086 2.154712 3.394408 3.888410 4.268252 19 H 2.733856 2.141008 3.075251 3.210988 3.444969 20 C 2.328441 1.520612 3.013748 2.905706 3.013789 21 H 2.239612 2.105357 3.337486 2.825006 2.617236 22 C 3.223992 2.624886 2.689112 3.174440 4.101965 23 H 3.268430 2.997966 1.956609 2.785100 4.238496 11 12 13 14 15 11 H 0.000000 12 H 2.464247 0.000000 13 H 4.269085 4.874196 0.000000 14 C 3.479333 2.203621 3.477892 0.000000 15 H 4.227915 2.514232 4.011825 1.082933 0.000000 16 H 3.898828 2.490098 4.248630 1.090150 1.749103 17 C 3.943391 3.521785 2.161916 1.545463 2.170055 18 H 4.957408 4.281164 2.490602 2.166330 2.321632 19 H 4.174992 4.033584 2.458387 2.168122 2.988472 20 C 3.756372 3.850252 2.138327 3.051858 3.168788 21 H 3.417521 4.089280 2.586204 3.798668 4.036991 22 C 3.958154 3.191437 3.468437 2.762068 2.439719 23 H 3.491315 2.218698 4.001960 2.269600 1.938181 16 17 18 19 20 16 H 0.000000 17 C 2.187467 0.000000 18 H 2.750024 1.080354 0.000000 19 H 2.341044 1.084485 1.751258 0.000000 20 C 4.116604 2.582351 2.869074 3.488148 0.000000 21 H 4.822726 3.431822 3.894270 4.194557 1.121421 22 C 3.824275 3.009924 3.187213 4.056278 1.501622 23 H 3.217150 3.055673 3.415407 4.022915 2.283402 21 22 23 21 H 0.000000 22 C 2.147836 0.000000 23 H 2.786126 1.068609 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.643097 2.109233 0.037179 2 8 0 -1.754284 -2.296887 -0.224379 3 6 0 -1.578150 -1.144951 0.050897 4 6 0 -1.909868 1.155378 0.048132 5 8 0 -2.531188 -0.185374 0.089064 6 6 0 1.908056 -0.764958 1.175984 7 6 0 1.006969 -1.193245 0.045386 8 6 0 2.117661 1.332917 0.076774 9 6 0 2.343187 0.523685 1.201981 10 1 0 2.109811 -1.431654 1.992619 11 1 0 2.784737 0.946030 2.081480 12 1 0 2.291050 2.390508 0.146986 13 1 0 0.830657 -2.258704 0.047680 14 6 0 1.937632 0.755740 -1.287787 15 1 0 1.146253 1.287762 -1.801026 16 1 0 2.866389 0.971128 -1.816412 17 6 0 1.640977 -0.760981 -1.284268 18 1 0 0.978667 -1.008277 -2.101186 19 1 0 2.562593 -1.316110 -1.420510 20 6 0 -0.274759 -0.466994 0.422210 21 1 0 -0.280799 -0.465578 1.543614 22 6 0 -0.536441 0.926706 -0.071747 23 1 0 0.207622 1.689337 -0.153526 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3079208 0.6927763 0.5527301 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 799.9917802443 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 4.28D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\final project\Dielsalder_react_prod_ENDO_Qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 -0.001326 0.005959 -0.000226 Ang= -0.70 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.525189726 A.U. after 16 cycles NFock= 16 Conv=0.36D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001474693 0.001777467 -0.000048352 2 8 0.000289400 0.000037146 -0.002296175 3 6 -0.001400445 -0.000278986 0.003696164 4 6 -0.010036262 -0.007479304 0.003014404 5 8 0.002435285 0.000337154 -0.000837727 6 6 0.000969651 -0.001420069 -0.000206562 7 6 0.002717043 0.002766884 0.004088315 8 6 0.014245428 0.009953240 -0.006744019 9 6 -0.002042160 -0.006129840 0.005873398 10 1 -0.000915105 -0.000441605 -0.000530243 11 1 0.000186701 -0.000163675 0.000074700 12 1 0.000454518 -0.000447771 -0.000398782 13 1 0.000470798 0.000965008 -0.001417050 14 6 0.000225959 -0.000587425 0.000774157 15 1 0.000360216 0.000299110 0.001103611 16 1 0.000228911 0.000348656 0.000846219 17 6 -0.000284319 -0.001561729 -0.000215341 18 1 -0.000605783 -0.001168631 -0.000235655 19 1 -0.000429619 0.000300734 0.000535135 20 6 0.001381393 -0.006049264 -0.004032504 21 1 -0.001705440 0.000355378 0.004450119 22 6 0.006860888 0.009438532 -0.005625239 23 1 -0.014881751 -0.000851011 -0.001868575 ------------------------------------------------------------------- Cartesian Forces: Max 0.014881751 RMS 0.004067902 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009038657 RMS 0.001304307 Search for a saddle point. Step number 71 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 70 71 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00514 -0.00101 0.00451 0.00885 0.01141 Eigenvalues --- 0.01382 0.01585 0.01896 0.02070 0.02151 Eigenvalues --- 0.02702 0.02818 0.03292 0.03426 0.03579 Eigenvalues --- 0.03933 0.03941 0.04027 0.04283 0.04420 Eigenvalues --- 0.04753 0.05012 0.05411 0.06404 0.06734 Eigenvalues --- 0.07579 0.07819 0.08074 0.08124 0.09075 Eigenvalues --- 0.11112 0.12101 0.12424 0.12690 0.13475 Eigenvalues --- 0.14123 0.15230 0.16623 0.17774 0.18773 Eigenvalues --- 0.22177 0.22693 0.23976 0.24502 0.24865 Eigenvalues --- 0.25861 0.27711 0.28490 0.29099 0.29485 Eigenvalues --- 0.29715 0.30052 0.30679 0.31113 0.32960 Eigenvalues --- 0.34552 0.34902 0.35639 0.35676 0.44584 Eigenvalues --- 0.56054 0.85559 0.869531000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D107 D78 D75 D72 R18 1 0.41055 0.27245 0.26654 0.25265 0.23666 D106 D11 D14 D81 D74 1 0.21622 -0.20367 -0.19982 -0.17909 -0.17701 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00063 0.00424 0.00443 -0.00514 2 R2 -0.00090 0.00905 0.00405 -0.00101 3 R3 0.00984 -0.04718 0.00014 0.00451 4 R4 0.00779 -0.00006 -0.00086 0.00885 5 R5 0.02144 0.04138 0.00039 0.01141 6 R6 -0.00317 -0.02307 0.00029 0.01382 7 R7 0.00281 -0.02637 -0.00006 0.01585 8 R8 -0.00992 0.01988 0.00161 0.01896 9 R9 -0.00090 0.00181 0.00117 0.02070 10 R10 -0.03271 0.00218 -0.00047 0.02151 11 R11 0.01868 0.00359 0.00085 0.02702 12 R12 -0.10933 0.02582 0.00034 0.02818 13 R13 -0.20637 0.02499 -0.00101 0.03292 14 R14 -0.01586 0.01188 -0.00109 0.03426 15 R15 0.00548 -0.00268 0.00164 0.03579 16 R16 -0.04236 -0.02511 -0.00015 0.03933 17 R17 -0.14873 0.10152 0.00039 0.03941 18 R18 -0.16038 0.23666 0.00045 0.04027 19 R19 -0.00102 -0.00100 -0.00075 0.04283 20 R20 -0.19808 0.13895 -0.00074 0.04420 21 R21 -0.08932 0.05107 -0.00023 0.04753 22 R22 -0.00165 -0.00369 0.00262 0.05012 23 R23 -0.00132 0.00067 0.00054 0.05411 24 R24 -0.02195 -0.00567 -0.00010 0.06404 25 R25 -0.00177 -0.00022 -0.00262 0.06734 26 R26 -0.00159 -0.00013 0.00211 0.07579 27 R27 0.03040 -0.00273 -0.00230 0.07819 28 R28 -0.00841 0.00073 -0.00077 0.08074 29 R29 0.02214 0.00488 -0.00128 0.08124 30 A1 0.00139 0.01536 0.00135 0.09075 31 A2 -0.00630 -0.03393 0.00563 0.11112 32 A3 0.00493 0.01858 0.00088 0.12101 33 A4 0.00724 -0.01788 -0.00157 0.12424 34 A5 0.00539 0.01012 0.00067 0.12690 35 A6 -0.01008 0.00813 0.00200 0.13475 36 A7 -0.00166 -0.00190 0.00303 0.14123 37 A8 -0.00700 0.00892 -0.00150 0.15230 38 A9 0.00513 -0.00482 0.00313 0.16623 39 A10 0.00154 -0.00773 0.00214 0.17774 40 A11 -0.01918 0.01463 -0.00178 0.18773 41 A12 -0.01227 0.01124 0.00440 0.22177 42 A13 0.13161 -0.02243 -0.00100 0.22693 43 A14 0.07893 -0.02346 0.00084 0.23976 44 A15 0.00651 0.00062 -0.00214 0.24502 45 A16 0.05941 0.00194 0.00140 0.24865 46 A17 -0.15944 -0.00659 -0.00639 0.25861 47 A18 -0.11159 -0.01868 0.00026 0.27711 48 A19 -0.00786 0.00378 0.00572 0.28490 49 A20 0.05201 0.01280 -0.00244 0.29099 50 A21 0.11654 -0.03201 0.00299 0.29485 51 A22 0.15124 -0.06122 0.00133 0.29715 52 A23 -0.04108 -0.00062 0.00066 0.30052 53 A24 -0.02281 -0.00821 -0.00010 0.30679 54 A25 -0.10880 -0.02420 0.00030 0.31113 55 A26 -0.14379 0.03227 -0.00679 0.32960 56 A27 -0.01714 0.00208 0.00145 0.34552 57 A28 0.00678 -0.00862 -0.00249 0.34902 58 A29 0.00955 0.00371 -0.00039 0.35639 59 A30 0.02879 -0.00044 -0.00127 0.35676 60 A31 -0.00597 -0.00679 0.00019 0.44584 61 A32 -0.03741 0.00023 -0.00308 0.56054 62 A33 -0.00627 -0.00137 0.00041 0.85559 63 A34 -0.00126 0.01034 -0.00160 0.86953 64 A35 0.02382 -0.00282 0.000001000.00000 65 A36 0.00965 0.01495 0.000001000.00000 66 A37 -0.01895 -0.00797 0.000001000.00000 67 A38 0.01372 -0.00163 0.000001000.00000 68 A39 -0.00427 -0.00306 0.000001000.00000 69 A40 -0.00166 -0.00317 0.000001000.00000 70 A41 0.00149 0.00049 0.000001000.00000 71 A42 0.09351 -0.04127 0.000001000.00000 72 A43 -0.03534 0.02911 0.000001000.00000 73 A44 -0.00344 0.01835 0.000001000.00000 74 A45 -0.09077 0.00326 0.000001000.00000 75 A46 0.05458 -0.00659 0.000001000.00000 76 A47 -0.03878 0.04746 0.000001000.00000 77 A48 -0.04859 0.01996 0.000001000.00000 78 A49 0.03669 0.00181 0.000001000.00000 79 A50 0.02260 -0.00945 0.000001000.00000 80 A51 -0.07862 0.07817 0.000001000.00000 81 A52 0.02310 0.01013 0.000001000.00000 82 A53 -0.02673 -0.07462 0.000001000.00000 83 A54 -0.01330 -0.00409 0.000001000.00000 84 A55 -0.00485 0.08454 0.000001000.00000 85 A56 -0.00363 -0.06450 0.000001000.00000 86 A57 -0.03851 0.00766 0.000001000.00000 87 A58 -0.01220 -0.10144 0.000001000.00000 88 A59 -0.00021 -0.08690 0.000001000.00000 89 D1 0.03414 -0.00557 0.000001000.00000 90 D2 -0.00048 -0.02695 0.000001000.00000 91 D3 -0.15693 0.06430 0.000001000.00000 92 D4 -0.06895 0.06166 0.000001000.00000 93 D5 -0.02036 0.04169 0.000001000.00000 94 D6 -0.12139 0.08627 0.000001000.00000 95 D7 -0.03341 0.08363 0.000001000.00000 96 D8 0.01518 0.06366 0.000001000.00000 97 D9 0.01145 -0.02220 0.000001000.00000 98 D10 -0.01525 -0.02672 0.000001000.00000 99 D11 0.19414 -0.20367 0.000001000.00000 100 D12 -0.01434 0.06737 0.000001000.00000 101 D13 0.02417 0.05971 0.000001000.00000 102 D14 0.22852 -0.19982 0.000001000.00000 103 D15 0.02005 0.07122 0.000001000.00000 104 D16 0.05856 0.06356 0.000001000.00000 105 D17 -0.02218 -0.02968 0.000001000.00000 106 D18 -0.00923 -0.04793 0.000001000.00000 107 D19 0.11006 -0.03369 0.000001000.00000 108 D20 0.09240 -0.02310 0.000001000.00000 109 D21 -0.02534 -0.06567 0.000001000.00000 110 D22 -0.01239 -0.08393 0.000001000.00000 111 D23 0.10690 -0.06968 0.000001000.00000 112 D24 0.08924 -0.05910 0.000001000.00000 113 D25 0.00309 0.00509 0.000001000.00000 114 D26 -0.00843 -0.03636 0.000001000.00000 115 D27 0.00602 0.04106 0.000001000.00000 116 D28 -0.00550 -0.00039 0.000001000.00000 117 D29 -0.03164 0.02254 0.000001000.00000 118 D30 -0.01990 0.02191 0.000001000.00000 119 D31 -0.01896 0.02676 0.000001000.00000 120 D32 -0.00372 -0.00364 0.000001000.00000 121 D33 0.00802 -0.00427 0.000001000.00000 122 D34 0.00896 0.00058 0.000001000.00000 123 D35 0.03442 -0.00166 0.000001000.00000 124 D36 0.04616 -0.00229 0.000001000.00000 125 D37 0.04711 0.00256 0.000001000.00000 126 D38 0.04584 -0.00722 0.000001000.00000 127 D39 0.05758 -0.00785 0.000001000.00000 128 D40 0.05852 -0.00300 0.000001000.00000 129 D41 0.06373 0.00457 0.000001000.00000 130 D42 0.00730 0.02141 0.000001000.00000 131 D43 -0.08009 0.02541 0.000001000.00000 132 D44 0.13143 0.01071 0.000001000.00000 133 D45 0.07500 0.02755 0.000001000.00000 134 D46 -0.01239 0.03156 0.000001000.00000 135 D47 0.06746 0.00811 0.000001000.00000 136 D48 0.01103 0.02495 0.000001000.00000 137 D49 -0.07636 0.02895 0.000001000.00000 138 D50 0.03901 0.01478 0.000001000.00000 139 D51 -0.04003 0.02399 0.000001000.00000 140 D52 -0.01043 -0.03002 0.000001000.00000 141 D53 0.00100 0.01131 0.000001000.00000 142 D54 -0.00110 0.04825 0.000001000.00000 143 D55 0.01032 0.08959 0.000001000.00000 144 D56 -0.05830 0.00003 0.000001000.00000 145 D57 -0.04687 0.04136 0.000001000.00000 146 D58 -0.06237 0.05453 0.000001000.00000 147 D59 -0.05094 0.09586 0.000001000.00000 148 D60 -0.03364 -0.04963 0.000001000.00000 149 D61 -0.03059 -0.05491 0.000001000.00000 150 D62 -0.02723 -0.06291 0.000001000.00000 151 D63 -0.02044 0.02777 0.000001000.00000 152 D64 -0.01738 0.02248 0.000001000.00000 153 D65 -0.01403 0.01448 0.000001000.00000 154 D66 -0.09339 0.00702 0.000001000.00000 155 D67 -0.09033 0.00174 0.000001000.00000 156 D68 -0.08697 -0.00626 0.000001000.00000 157 D69 -0.12756 0.00239 0.000001000.00000 158 D70 -0.12450 -0.00289 0.000001000.00000 159 D71 -0.12114 -0.01089 0.000001000.00000 160 D72 -0.15915 0.25265 0.000001000.00000 161 D73 0.02604 0.00130 0.000001000.00000 162 D74 0.10981 -0.17701 0.000001000.00000 163 D75 -0.19731 0.26654 0.000001000.00000 164 D76 -0.01212 0.01519 0.000001000.00000 165 D77 0.07165 -0.16312 0.000001000.00000 166 D78 -0.12874 0.27245 0.000001000.00000 167 D79 0.05645 0.02110 0.000001000.00000 168 D80 0.14022 -0.15721 0.000001000.00000 169 D81 0.07891 -0.17909 0.000001000.00000 170 D82 0.09111 -0.15684 0.000001000.00000 171 D83 0.04599 0.02275 0.000001000.00000 172 D84 0.02566 0.02054 0.000001000.00000 173 D85 0.02387 0.01734 0.000001000.00000 174 D86 0.03622 0.01532 0.000001000.00000 175 D87 0.01588 0.01311 0.000001000.00000 176 D88 0.01409 0.00991 0.000001000.00000 177 D89 0.02993 0.01221 0.000001000.00000 178 D90 0.00959 0.00999 0.000001000.00000 179 D91 0.00780 0.00680 0.000001000.00000 180 D92 0.04700 -0.03151 0.000001000.00000 181 D93 0.06229 -0.03112 0.000001000.00000 182 D94 -0.01922 -0.08546 0.000001000.00000 183 D95 -0.12505 0.03521 0.000001000.00000 184 D96 0.14700 -0.13018 0.000001000.00000 185 D97 0.04117 -0.00951 0.000001000.00000 186 D98 -0.15666 0.06478 0.000001000.00000 187 D99 -0.17326 0.09663 0.000001000.00000 188 D100 0.06857 -0.09919 0.000001000.00000 189 D101 0.07142 -0.10183 0.000001000.00000 190 D102 -0.03366 0.05434 0.000001000.00000 191 D103 -0.05677 0.08169 0.000001000.00000 192 D104 -0.03039 0.05035 0.000001000.00000 193 D105 -0.05349 0.07771 0.000001000.00000 194 D106 -0.14293 0.21622 0.000001000.00000 195 D107 -0.22267 0.41055 0.000001000.00000 RFO step: Lambda0=2.553736921D-03 Lambda=-5.54735429D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.704 Iteration 1 RMS(Cart)= 0.03687303 RMS(Int)= 0.00821741 Iteration 2 RMS(Cart)= 0.00383147 RMS(Int)= 0.00126057 Iteration 3 RMS(Cart)= 0.00003116 RMS(Int)= 0.00126024 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00126024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27364 -0.00229 0.00000 -0.00716 -0.00716 2.26647 R2 2.26275 -0.00056 0.00000 -0.00504 -0.00504 2.25771 R3 2.55674 -0.00005 0.00000 0.00214 0.00069 2.55743 R4 2.86362 0.00055 0.00000 0.01778 0.01761 2.88123 R5 2.79355 -0.00033 0.00000 -0.02243 -0.02365 2.76990 R6 2.64086 0.00605 0.00000 0.04125 0.04192 2.68278 R7 2.84944 0.00072 0.00000 0.01822 0.01844 2.86789 R8 2.57073 -0.00073 0.00000 0.00365 0.00221 2.57295 R9 2.02834 -0.00019 0.00000 -0.00100 -0.00100 2.02734 R10 2.04081 0.00075 0.00000 0.00451 0.00463 2.04544 R11 2.90108 -0.00017 0.00000 -0.00200 -0.00248 2.89861 R12 2.87354 0.00250 0.00000 0.00039 0.00045 2.87399 R13 3.97855 -0.00001 0.00000 -0.01585 -0.01575 3.96280 R14 2.65357 -0.00904 0.00000 -0.05507 -0.05666 2.59692 R15 2.02958 -0.00044 0.00000 -0.00009 0.00044 2.03002 R16 2.82042 0.00214 0.00000 0.00909 0.00963 2.83005 R17 5.08169 0.00275 0.00000 0.07718 0.07607 5.15775 R18 3.69746 0.00674 0.00000 0.15849 0.15850 3.85595 R19 2.02374 0.00009 0.00000 0.00127 0.00127 2.02501 R20 4.19273 0.00368 0.00000 0.13328 0.13398 4.32671 R21 4.88722 0.00020 0.00000 0.03327 0.03284 4.92005 R22 2.04645 -0.00001 0.00000 0.00432 0.00432 2.05077 R23 2.06008 0.00055 0.00000 0.00123 0.00123 2.06132 R24 2.92050 -0.00180 0.00000 -0.00909 -0.00906 2.91144 R25 2.04157 -0.00007 0.00000 0.00065 0.00065 2.04223 R26 2.04938 -0.00012 0.00000 0.00063 0.00063 2.05001 R27 2.11918 -0.00365 0.00000 -0.03000 -0.02887 2.09031 R28 2.83765 -0.00394 0.00000 -0.00587 -0.00189 2.83577 R29 2.01938 -0.00281 0.00000 -0.02172 -0.02067 1.99871 A1 2.19590 0.00016 0.00000 -0.00337 -0.00374 2.19216 A2 2.23097 -0.00063 0.00000 0.00456 0.00421 2.23519 A3 1.85631 0.00047 0.00000 -0.00121 -0.00115 1.85516 A4 2.05234 0.00141 0.00000 0.00937 0.00840 2.06074 A5 2.38601 0.00182 0.00000 -0.00484 -0.00579 2.38022 A6 1.84111 -0.00320 0.00000 -0.00438 -0.00256 1.83854 A7 1.92454 0.00135 0.00000 0.01105 0.01100 1.93554 A8 2.06523 -0.00016 0.00000 -0.00426 -0.00352 2.06171 A9 2.10177 0.00016 0.00000 0.00043 0.00009 2.10186 A10 2.11031 -0.00003 0.00000 0.00341 0.00301 2.11332 A11 1.95648 0.00016 0.00000 -0.00569 -0.00614 1.95034 A12 1.89932 -0.00012 0.00000 -0.00703 -0.00755 1.89177 A13 1.75407 -0.00102 0.00000 -0.01486 -0.01551 1.73856 A14 1.30132 -0.00006 0.00000 -0.03010 -0.02998 1.27134 A15 1.92523 0.00064 0.00000 0.02031 0.02049 1.94572 A16 1.91034 -0.00023 0.00000 -0.00349 -0.00351 1.90683 A17 2.01336 0.00044 0.00000 0.00702 0.00796 2.02132 A18 2.45221 -0.00056 0.00000 -0.03032 -0.03113 2.42109 A19 2.08193 -0.00060 0.00000 0.00237 0.00188 2.08381 A20 2.12837 0.00167 0.00000 0.01855 0.01884 2.14721 A21 1.68678 0.00085 0.00000 0.01320 0.01378 1.70055 A22 1.93487 0.00031 0.00000 0.03558 0.03511 1.96998 A23 2.04885 -0.00094 0.00000 -0.01633 -0.01633 2.03252 A24 1.88778 -0.00154 0.00000 -0.00895 -0.01038 1.87739 A25 1.34081 0.00045 0.00000 -0.02307 -0.02242 1.31839 A26 1.41525 0.00010 0.00000 -0.05702 -0.05681 1.35844 A27 2.07056 0.00019 0.00000 -0.00092 -0.00182 2.06874 A28 2.11900 0.00009 0.00000 -0.00292 -0.00250 2.11651 A29 2.09097 -0.00029 0.00000 0.00455 0.00497 2.09594 A30 1.90866 0.00079 0.00000 0.00213 0.00238 1.91103 A31 1.83814 0.00064 0.00000 0.01639 0.01635 1.85449 A32 1.98297 -0.00061 0.00000 -0.00277 -0.00327 1.97969 A33 1.87099 -0.00036 0.00000 -0.00730 -0.00741 1.86358 A34 1.92085 -0.00040 0.00000 -0.01114 -0.01095 1.90990 A35 1.93750 0.00001 0.00000 0.00348 0.00351 1.94101 A36 1.93647 -0.00074 0.00000 -0.01482 -0.01588 1.92059 A37 1.91483 0.00036 0.00000 0.00825 0.00839 1.92322 A38 1.89193 0.00035 0.00000 0.00229 0.00273 1.89466 A39 1.91835 0.00001 0.00000 0.00254 0.00322 1.92157 A40 1.91660 0.00009 0.00000 0.00150 0.00148 1.91808 A41 1.88474 -0.00005 0.00000 0.00068 0.00046 1.88521 A42 2.03823 -0.00058 0.00000 0.01032 0.00988 2.04812 A43 1.81415 0.00005 0.00000 -0.01151 -0.01196 1.80219 A44 1.75661 -0.00042 0.00000 -0.00160 -0.00145 1.75516 A45 1.82652 0.00031 0.00000 0.00356 0.00305 1.82957 A46 2.10441 0.00105 0.00000 0.03273 0.03210 2.13651 A47 3.57076 -0.00037 0.00000 -0.01311 -0.01340 3.55735 A48 1.97069 -0.00076 0.00000 -0.05142 -0.05013 1.92056 A49 0.77368 0.00077 0.00000 0.00311 0.00325 0.77693 A50 0.95009 0.00077 0.00000 -0.01753 -0.01761 0.93248 A51 2.79500 -0.00030 0.00000 -0.01343 -0.02325 2.77175 A52 1.87017 0.00202 0.00000 -0.00206 -0.00530 1.86487 A53 2.18229 -0.00190 0.00000 -0.00695 -0.00108 2.18121 A54 1.52081 -0.00165 0.00000 -0.04689 -0.04755 1.47326 A55 0.65867 0.00155 0.00000 0.04356 0.04436 0.70304 A56 4.05246 0.00012 0.00000 -0.00901 -0.00638 4.04608 A57 2.79376 0.00011 0.00000 -0.00980 -0.00967 2.78409 A58 2.14207 -0.00112 0.00000 -0.04450 -0.04526 2.09682 A59 2.62400 -0.00167 0.00000 -0.07558 -0.07689 2.54711 D1 -2.83524 -0.00118 0.00000 -0.03769 -0.03795 -2.87319 D2 0.30687 0.00013 0.00000 -0.00242 -0.00158 0.30529 D3 0.32255 0.00077 0.00000 -0.01110 -0.01158 0.31097 D4 -1.67868 0.00065 0.00000 -0.01298 -0.01223 -1.69091 D5 2.63381 0.00140 0.00000 0.03844 0.03791 2.67172 D6 -2.81958 -0.00057 0.00000 -0.04731 -0.04914 -2.86872 D7 1.46238 -0.00069 0.00000 -0.04920 -0.04979 1.41259 D8 -0.50832 0.00006 0.00000 0.00222 0.00035 -0.50797 D9 3.10547 -0.00044 0.00000 0.00034 0.00019 3.10566 D10 0.04114 -0.00089 0.00000 -0.00082 0.00009 0.04123 D11 0.51815 -0.00039 0.00000 0.25132 0.25122 0.76937 D12 2.86522 -0.00004 0.00000 -0.00182 -0.00180 2.86342 D13 0.07146 -0.00014 0.00000 0.00798 0.00787 0.07933 D14 -2.72338 0.00006 0.00000 0.25383 0.25240 -2.47098 D15 -0.37630 0.00042 0.00000 0.00069 -0.00062 -0.37692 D16 3.11312 0.00031 0.00000 0.01049 0.00905 3.12217 D17 3.00721 0.00066 0.00000 0.02604 0.02614 3.03335 D18 0.87293 -0.00017 0.00000 0.00899 0.00954 0.88247 D19 -1.24864 -0.00009 0.00000 0.01163 0.01145 -1.23719 D20 -1.54838 0.00043 0.00000 0.04690 0.04734 -1.50104 D21 -0.24952 0.00025 0.00000 0.02227 0.02225 -0.22727 D22 -2.38381 -0.00058 0.00000 0.00522 0.00565 -2.37816 D23 1.77781 -0.00051 0.00000 0.00786 0.00757 1.78538 D24 1.47807 0.00002 0.00000 0.04313 0.04345 1.52152 D25 -0.17692 0.00027 0.00000 -0.00647 -0.00625 -0.18317 D26 2.88624 0.00007 0.00000 0.00436 0.00430 2.89054 D27 3.08041 0.00068 0.00000 -0.00247 -0.00214 3.07827 D28 -0.13962 0.00048 0.00000 0.00835 0.00842 -0.13120 D29 -0.95976 0.00088 0.00000 -0.02509 -0.02528 -0.98504 D30 -3.08281 0.00112 0.00000 -0.02408 -0.02444 -3.10724 D31 1.14607 0.00077 0.00000 -0.03086 -0.03138 1.11468 D32 -3.11285 0.00034 0.00000 -0.02652 -0.02586 -3.13871 D33 1.04729 0.00058 0.00000 -0.02551 -0.02502 1.02227 D34 -1.00701 0.00023 0.00000 -0.03230 -0.03197 -1.03898 D35 0.99502 -0.00021 0.00000 -0.04415 -0.04497 0.95005 D36 -1.12803 0.00002 0.00000 -0.04314 -0.04414 -1.17216 D37 3.10085 -0.00033 0.00000 -0.04993 -0.05108 3.04977 D38 0.58236 0.00048 0.00000 -0.09105 -0.08924 0.49312 D39 -1.54068 0.00071 0.00000 -0.09004 -0.08840 -1.62909 D40 2.68819 0.00036 0.00000 -0.09683 -0.09535 2.59284 D41 -2.57941 -0.00004 0.00000 0.08026 0.08213 -2.49728 D42 -0.58512 -0.00006 0.00000 0.07377 0.07451 -0.51060 D43 1.56426 0.00016 0.00000 0.04015 0.04084 1.60510 D44 -0.51792 -0.00045 0.00000 0.06500 0.06626 -0.45166 D45 1.47638 -0.00048 0.00000 0.05851 0.05865 1.53502 D46 -2.65744 -0.00026 0.00000 0.02489 0.02498 -2.63246 D47 1.66513 0.00055 0.00000 0.09480 0.09731 1.76244 D48 -2.62376 0.00052 0.00000 0.08831 0.08969 -2.53407 D49 -0.47439 0.00074 0.00000 0.05469 0.05602 -0.41837 D50 2.54312 -0.00021 0.00000 0.06838 0.06992 2.61304 D51 0.77996 0.00002 0.00000 0.11366 0.11292 0.89288 D52 2.94831 -0.00100 0.00000 0.00611 0.00535 2.95366 D53 -0.11614 -0.00082 0.00000 -0.00420 -0.00474 -0.12088 D54 -0.43326 -0.00050 0.00000 0.02636 0.02600 -0.40726 D55 2.78548 -0.00033 0.00000 0.01605 0.01591 2.80139 D56 0.93840 0.00054 0.00000 0.00712 0.00787 0.94627 D57 -2.12605 0.00072 0.00000 -0.00319 -0.00222 -2.12827 D58 1.17979 0.00050 0.00000 -0.01440 -0.01487 1.16492 D59 -1.88466 0.00068 0.00000 -0.02471 -0.02496 -1.90962 D60 2.42728 0.00025 0.00000 -0.06015 -0.06026 2.36702 D61 -1.85035 0.00052 0.00000 -0.05918 -0.05923 -1.90957 D62 0.27373 0.00061 0.00000 -0.04530 -0.04553 0.22820 D63 -0.94996 0.00077 0.00000 -0.03793 -0.03796 -0.98792 D64 1.05560 0.00104 0.00000 -0.03695 -0.03693 1.01867 D65 -3.10351 0.00113 0.00000 -0.02307 -0.02323 -3.12675 D66 0.86242 -0.00066 0.00000 -0.05719 -0.05792 0.80450 D67 2.86798 -0.00038 0.00000 -0.05621 -0.05688 2.81109 D68 -1.29114 -0.00029 0.00000 -0.04233 -0.04319 -1.33432 D69 0.52338 -0.00027 0.00000 -0.06852 -0.06776 0.45562 D70 2.52894 0.00000 0.00000 -0.06754 -0.06673 2.46221 D71 -1.63018 0.00009 0.00000 -0.05366 -0.05303 -1.68321 D72 1.79362 -0.00001 0.00000 -0.23024 -0.22964 1.56398 D73 -0.59660 -0.00085 0.00000 0.00474 0.00344 -0.59316 D74 2.40975 -0.00086 0.00000 0.09309 0.09289 2.50264 D75 -0.36736 0.00081 0.00000 -0.23590 -0.23443 -0.60179 D76 -2.75758 -0.00002 0.00000 -0.00092 -0.00135 -2.75893 D77 0.24877 -0.00003 0.00000 0.08744 0.08810 0.33687 D78 -2.37211 0.00152 0.00000 -0.21373 -0.21300 -2.58511 D79 1.52086 0.00069 0.00000 0.02125 0.02008 1.54093 D80 -1.75598 0.00068 0.00000 0.10960 0.10953 -1.64645 D81 -0.78994 -0.00099 0.00000 0.09245 0.09310 -0.69684 D82 1.32001 0.00085 0.00000 0.09396 0.09399 1.41400 D83 0.43381 -0.00013 0.00000 0.04887 0.04919 0.48300 D84 2.55479 -0.00016 0.00000 0.05117 0.05139 2.60619 D85 -1.65736 -0.00015 0.00000 0.05446 0.05484 -1.60251 D86 -1.71307 -0.00041 0.00000 0.05653 0.05661 -1.65645 D87 0.40792 -0.00044 0.00000 0.05883 0.05882 0.46674 D88 2.47895 -0.00044 0.00000 0.06212 0.06227 2.54122 D89 2.50159 0.00029 0.00000 0.07049 0.07050 2.57209 D90 -1.66061 0.00026 0.00000 0.07279 0.07271 -1.58791 D91 0.41042 0.00026 0.00000 0.07608 0.07615 0.48658 D92 2.14694 -0.00049 0.00000 0.00791 0.00694 2.15389 D93 1.64415 -0.00038 0.00000 -0.00018 -0.00052 1.64363 D94 0.53976 -0.00027 0.00000 -0.00464 -0.00321 0.53655 D95 -2.84697 -0.00042 0.00000 -0.07671 -0.07811 -2.92508 D96 2.80972 -0.00068 0.00000 0.03240 0.03448 2.84421 D97 -0.57700 -0.00082 0.00000 -0.03967 -0.04042 -0.61742 D98 -2.77584 -0.00067 0.00000 -0.10704 -0.10662 -2.88246 D99 -2.95098 -0.00036 0.00000 -0.10833 -0.10815 -3.05913 D100 2.47989 0.00069 0.00000 0.00852 0.00799 2.48788 D101 2.19403 0.00041 0.00000 -0.00158 -0.00181 2.19222 D102 -0.91292 0.00048 0.00000 -0.04688 -0.04696 -0.95989 D103 -1.25833 0.00100 0.00000 -0.03646 -0.03796 -1.29629 D104 -1.07416 0.00023 0.00000 -0.06220 -0.06210 -1.13626 D105 -1.41956 0.00074 0.00000 -0.05178 -0.05310 -1.47266 D106 2.89949 0.00042 0.00000 -0.12074 -0.12176 2.77772 D107 2.66856 0.00128 0.00000 -0.16367 -0.15799 2.51058 Item Value Threshold Converged? Maximum Force 0.009039 0.000450 NO RMS Force 0.001304 0.000300 NO Maximum Displacement 0.202596 0.001800 NO RMS Displacement 0.039179 0.001200 NO Predicted change in Energy=-2.675317D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.486626 1.324398 -0.782042 2 8 0 0.767993 5.618974 -0.325899 3 6 0 0.881765 4.452391 -0.557238 4 6 0 0.323630 2.199940 -0.657994 5 8 0 -0.138048 3.587067 -0.763894 6 6 0 4.414973 3.802693 -1.286442 7 6 0 3.453142 4.266947 -0.208241 8 6 0 4.358109 1.675146 -0.286461 9 6 0 4.736753 2.480558 -1.333575 10 1 0 4.739751 4.479469 -2.052888 11 1 0 5.218450 2.055610 -2.191299 12 1 0 4.446602 0.608885 -0.382646 13 1 0 3.353416 5.344683 -0.196793 14 6 0 4.080713 2.200265 1.088351 15 1 0 3.174228 1.744895 1.473875 16 1 0 4.900245 1.853011 1.718932 17 6 0 3.946845 3.734141 1.142740 18 1 0 3.262464 4.019533 1.928925 19 1 0 4.911241 4.181501 1.358697 20 6 0 2.166092 3.649767 -0.733191 21 1 0 2.295681 3.615942 -1.831198 22 6 0 1.698318 2.286840 -0.314282 23 1 0 2.334130 1.458983 -0.143807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.497279 0.000000 3 C 3.421603 1.194730 0.000000 4 C 1.199365 3.463746 2.322757 0.000000 5 O 2.289433 2.267465 1.353334 1.465770 0.000000 6 C 5.515618 4.185928 3.665707 4.438790 4.587980 7 C 4.950718 3.008629 2.601570 3.777385 3.696976 8 C 4.882631 5.333317 4.457732 4.085397 4.909055 9 C 5.378158 5.159082 4.399063 4.473345 5.031162 10 H 6.235747 4.478373 4.137844 5.161793 5.123555 11 H 5.921873 5.998655 5.217428 5.131386 5.751081 12 H 5.000822 6.215817 5.245100 4.427886 5.480322 13 H 5.590271 2.603136 2.652388 4.391095 3.949828 14 C 5.012594 4.966064 4.244209 4.143114 4.811651 15 H 4.320630 4.902820 4.087951 3.588571 4.401407 16 H 5.962607 5.953093 5.299614 5.168708 5.878416 17 C 5.400678 3.976758 3.577783 4.327136 4.510349 18 H 5.354322 3.723550 3.469308 4.317385 4.359104 19 H 6.471690 4.697947 4.469997 5.388859 5.509453 20 C 3.527980 2.449152 1.524684 2.345702 2.305198 21 H 3.754082 2.934604 2.078889 2.696378 2.657632 22 C 2.432915 3.459589 2.327100 1.419668 2.294555 23 H 2.895189 4.448760 3.352727 2.203523 3.320378 6 7 8 9 10 6 C 0.000000 7 C 1.517620 0.000000 8 C 2.351521 2.746364 0.000000 9 C 1.361545 2.470875 1.374229 0.000000 10 H 1.072821 2.259038 3.336186 2.124398 0.000000 11 H 2.125239 3.455264 2.124464 1.071590 2.474551 12 H 3.319376 3.794574 1.074241 2.119342 4.225762 13 H 2.166096 1.082401 3.805647 3.377737 2.472976 14 C 2.884293 2.519161 1.497600 2.524812 3.936557 15 H 3.659690 3.044347 2.122551 3.296128 4.729356 16 H 3.615110 3.411039 2.084982 3.120632 4.598986 17 C 2.474827 1.533876 2.539924 2.885752 3.375834 18 H 3.422554 2.159872 3.406541 3.896906 4.271856 19 H 2.717819 2.142114 3.048658 3.189355 3.428864 20 C 2.320978 1.520848 2.983896 2.887180 3.008941 21 H 2.196141 2.097025 3.225912 2.737802 2.601596 22 C 3.259313 2.647919 2.729365 3.210697 4.132878 23 H 3.335941 3.023408 2.040483 2.869105 4.307544 11 12 13 14 15 11 H 0.000000 12 H 2.441309 0.000000 13 H 4.274858 4.863884 0.000000 14 C 3.474403 2.197770 3.473891 0.000000 15 H 4.208193 2.521135 3.972620 1.085221 0.000000 16 H 3.928385 2.484003 4.272523 1.090802 1.746675 17 C 3.943383 3.513372 2.177235 1.540667 2.159557 18 H 4.965795 4.286963 2.506585 2.164679 2.321385 19 H 4.149249 4.001468 2.489852 2.165216 2.994583 20 C 3.739560 3.817141 2.137802 3.014108 3.084804 21 H 3.332700 3.970787 2.603580 3.703275 3.898226 22 C 3.995997 3.220756 3.479016 2.765987 2.381076 23 H 3.587129 2.289596 4.017513 2.262359 1.845104 16 17 18 19 20 16 H 0.000000 17 C 2.186234 0.000000 18 H 2.724012 1.080700 0.000000 19 H 2.356217 1.084817 1.752101 0.000000 20 C 4.088622 2.587918 2.902692 3.492074 0.000000 21 H 4.742900 3.403619 3.903342 4.163706 1.106145 22 C 3.817657 3.045237 3.237399 4.087967 1.500622 23 H 3.195310 3.071221 3.422636 4.038704 2.274894 21 22 23 21 H 0.000000 22 C 2.103423 0.000000 23 H 2.738838 1.057670 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.689378 2.086226 0.043463 2 8 0 -1.762338 -2.308242 -0.190553 3 6 0 -1.577388 -1.149631 0.034821 4 6 0 -1.948233 1.143329 0.032240 5 8 0 -2.536567 -0.197332 0.102750 6 6 0 1.885824 -0.777999 1.177388 7 6 0 1.023633 -1.188078 -0.002287 8 6 0 2.131761 1.320475 0.145123 9 6 0 2.311899 0.513507 1.242784 10 1 0 2.057298 -1.459550 1.987962 11 1 0 2.722192 0.918760 2.145964 12 1 0 2.299268 2.377776 0.234840 13 1 0 0.833892 -2.253697 -0.009090 14 6 0 1.976812 0.785120 -1.244910 15 1 0 1.165399 1.304360 -1.744615 16 1 0 2.892649 1.046567 -1.776640 17 6 0 1.719301 -0.733162 -1.291424 18 1 0 1.111947 -0.980666 -2.150362 19 1 0 2.660640 -1.264711 -1.381774 20 6 0 -0.259241 -0.452533 0.352943 21 1 0 -0.259525 -0.401403 1.457905 22 6 0 -0.554859 0.933403 -0.140674 23 1 0 0.165450 1.700758 -0.245488 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3141751 0.6834418 0.5472193 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 798.9450334094 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 4.24D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\final project\Dielsalder_react_prod_ENDO_Qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 -0.004188 0.004888 -0.002998 Ang= -0.81 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.525632270 A.U. after 16 cycles NFock= 16 Conv=0.48D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000261439 -0.001132688 -0.000304357 2 8 0.000320404 0.002361434 0.000125706 3 6 0.003584800 -0.002113517 -0.001590933 4 6 0.005080603 -0.001488099 0.005879809 5 8 -0.000021565 0.000338177 -0.000045021 6 6 -0.003251301 0.004361264 -0.000860564 7 6 0.004042087 0.001601379 -0.000635181 8 6 0.004323676 -0.007983023 0.013309046 9 6 0.004488663 0.005138275 -0.008273684 10 1 -0.000636964 0.000157711 -0.000369632 11 1 -0.000364259 0.000395586 -0.000209981 12 1 0.001219224 -0.000295680 -0.000313508 13 1 0.000913299 -0.000992503 -0.000141592 14 6 0.001800301 -0.001840764 0.001081518 15 1 0.001151054 0.000519020 0.000929226 16 1 -0.000268645 0.000644153 -0.000574103 17 6 -0.000358882 -0.000184805 -0.000035340 18 1 -0.000525985 -0.001018456 -0.000301487 19 1 -0.000596738 0.000648318 0.000393917 20 6 -0.008061004 -0.005272524 0.006910157 21 1 0.001140386 0.003407271 -0.006446376 22 6 -0.001927290 0.008343108 -0.007792130 23 1 -0.011790426 -0.005593637 -0.000735491 ------------------------------------------------------------------- Cartesian Forces: Max 0.013309046 RMS 0.003866924 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011831569 RMS 0.001387084 Search for a saddle point. Step number 72 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 71 72 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00360 -0.00056 0.00443 0.00893 0.01136 Eigenvalues --- 0.01377 0.01579 0.01832 0.02033 0.02167 Eigenvalues --- 0.02695 0.02806 0.03215 0.03392 0.03569 Eigenvalues --- 0.03830 0.03929 0.04010 0.04276 0.04418 Eigenvalues --- 0.04590 0.04829 0.05150 0.06332 0.06681 Eigenvalues --- 0.07402 0.07791 0.08057 0.08099 0.09020 Eigenvalues --- 0.10905 0.12087 0.12420 0.12686 0.13373 Eigenvalues --- 0.14021 0.14968 0.16413 0.17280 0.18509 Eigenvalues --- 0.22023 0.22493 0.23875 0.24442 0.24887 Eigenvalues --- 0.26015 0.27546 0.28472 0.28971 0.29408 Eigenvalues --- 0.29691 0.30051 0.30671 0.31120 0.33289 Eigenvalues --- 0.34554 0.34918 0.35639 0.35684 0.44493 Eigenvalues --- 0.55949 0.85560 0.869531000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D107 R18 R20 D106 D78 1 0.37296 0.32024 0.20906 0.20414 0.18256 D75 D81 D74 D72 R17 1 0.16915 -0.16436 -0.16083 0.15612 0.15610 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00041 0.00315 0.00525 -0.00360 2 R2 -0.00052 0.00670 0.00162 -0.00056 3 R3 0.00342 -0.04869 -0.00003 0.00443 4 R4 0.00587 0.00917 0.00168 0.00893 5 R5 0.01244 0.03609 -0.00014 0.01136 6 R6 0.00240 -0.01285 0.00019 0.01377 7 R7 0.00234 -0.02044 -0.00006 0.01579 8 R8 -0.01332 0.02361 0.00101 0.01832 9 R9 -0.00047 0.00162 -0.00106 0.02033 10 R10 -0.03549 0.00316 -0.00112 0.02167 11 R11 0.01580 0.00460 0.00047 0.02695 12 R12 -0.10267 0.02413 -0.00096 0.02806 13 R13 -0.21964 0.02015 0.00040 0.03215 14 R14 -0.01662 -0.01106 -0.00148 0.03392 15 R15 0.00518 -0.00684 -0.00047 0.03569 16 R16 -0.04042 -0.02393 0.00091 0.03830 17 R17 -0.16991 0.15610 -0.00039 0.03929 18 R18 -0.16198 0.32024 0.00020 0.04010 19 R19 -0.00050 -0.00048 -0.00179 0.04276 20 R20 -0.21204 0.20906 0.00001 0.04418 21 R21 -0.11387 0.08282 0.00104 0.04590 22 R22 -0.00078 -0.00169 0.00262 0.04829 23 R23 -0.00066 0.00144 -0.00069 0.05150 24 R24 -0.02673 -0.00839 -0.00395 0.06332 25 R25 -0.00089 0.00022 -0.00130 0.06681 26 R26 -0.00080 0.00036 0.00258 0.07402 27 R27 0.02199 -0.01606 -0.00131 0.07791 28 R28 0.00701 -0.00303 -0.00086 0.08057 29 R29 0.02252 -0.00332 0.00213 0.08099 30 A1 0.00027 0.01403 0.00140 0.09020 31 A2 -0.00470 -0.03501 -0.00099 0.10905 32 A3 0.00533 0.02151 0.00047 0.12087 33 A4 0.00197 -0.01576 0.00095 0.12420 34 A5 0.00015 0.00866 -0.00167 0.12686 35 A6 -0.00016 0.00760 0.00148 0.13373 36 A7 -0.00212 0.00406 -0.00282 0.14021 37 A8 -0.00739 0.00999 0.00221 0.14968 38 A9 0.00452 -0.00664 0.00445 0.16413 39 A10 0.00279 -0.00779 0.00194 0.17280 40 A11 -0.01849 0.01047 0.00402 0.18509 41 A12 -0.01055 0.00445 -0.00182 0.22023 42 A13 0.12869 -0.03094 0.00012 0.22493 43 A14 0.07832 -0.04059 0.00040 0.23875 44 A15 0.00256 0.01261 0.00091 0.24442 45 A16 0.06062 0.00349 -0.00300 0.24887 46 A17 -0.15271 -0.00374 -0.00776 0.26015 47 A18 -0.09941 -0.04318 0.00133 0.27546 48 A19 -0.00644 0.00638 -0.00109 0.28472 49 A20 0.05272 0.01811 -0.00234 0.28971 50 A21 0.12069 -0.03280 0.00030 0.29408 51 A22 0.15663 -0.05778 0.00043 0.29691 52 A23 -0.04578 -0.00336 -0.00032 0.30051 53 A24 -0.02630 -0.01260 -0.00016 0.30671 54 A25 -0.10141 -0.05008 -0.00213 0.31120 55 A26 -0.13607 -0.00078 0.01077 0.33289 56 A27 -0.02091 0.00672 -0.00142 0.34554 57 A28 0.00951 -0.01499 0.00311 0.34918 58 A29 0.01099 0.00559 0.00039 0.35639 59 A30 0.02673 -0.00205 0.00205 0.35684 60 A31 -0.00374 0.00229 0.00133 0.44493 61 A32 -0.03727 -0.00219 0.00239 0.55949 62 A33 -0.00619 -0.00528 0.00107 0.85560 63 A34 0.00010 0.00959 0.00144 0.86953 64 A35 0.02233 -0.00291 0.000001000.00000 65 A36 0.00701 0.01136 0.000001000.00000 66 A37 -0.01695 -0.00392 0.000001000.00000 67 A38 0.01314 -0.00225 0.000001000.00000 68 A39 -0.00281 -0.00238 0.000001000.00000 69 A40 -0.00141 -0.00356 0.000001000.00000 70 A41 0.00110 0.00048 0.000001000.00000 71 A42 0.09718 -0.03551 0.000001000.00000 72 A43 -0.04978 0.03169 0.000001000.00000 73 A44 -0.00096 0.02157 0.000001000.00000 74 A45 -0.10031 0.00740 0.000001000.00000 75 A46 0.04801 -0.00142 0.000001000.00000 76 A47 -0.05074 0.05326 0.000001000.00000 77 A48 -0.03266 -0.00295 0.000001000.00000 78 A49 0.04548 0.00133 0.000001000.00000 79 A50 0.03666 -0.02463 0.000001000.00000 80 A51 -0.09697 0.09218 0.000001000.00000 81 A52 0.00651 0.01707 0.000001000.00000 82 A53 -0.02302 -0.09456 0.000001000.00000 83 A54 -0.00931 -0.02011 0.000001000.00000 84 A55 0.00545 0.09922 0.000001000.00000 85 A56 -0.01651 -0.07749 0.000001000.00000 86 A57 -0.04724 0.00683 0.000001000.00000 87 A58 -0.02668 -0.11073 0.000001000.00000 88 A59 -0.01685 -0.09945 0.000001000.00000 89 D1 0.02471 -0.02731 0.000001000.00000 90 D2 -0.00010 -0.04074 0.000001000.00000 91 D3 -0.15805 0.08417 0.000001000.00000 92 D4 -0.04919 0.07124 0.000001000.00000 93 D5 -0.01653 0.07419 0.000001000.00000 94 D6 -0.13228 0.09947 0.000001000.00000 95 D7 -0.02341 0.08655 0.000001000.00000 96 D8 0.00924 0.08949 0.000001000.00000 97 D9 0.01167 -0.02573 0.000001000.00000 98 D10 -0.00884 -0.03161 0.000001000.00000 99 D11 0.17628 -0.07083 0.000001000.00000 100 D12 -0.01231 0.08557 0.000001000.00000 101 D13 0.03492 0.07874 0.000001000.00000 102 D14 0.20265 -0.06504 0.000001000.00000 103 D15 0.01406 0.09136 0.000001000.00000 104 D16 0.06129 0.08453 0.000001000.00000 105 D17 -0.02163 -0.02981 0.000001000.00000 106 D18 -0.00535 -0.05572 0.000001000.00000 107 D19 0.10765 -0.03803 0.000001000.00000 108 D20 0.08650 -0.00320 0.000001000.00000 109 D21 -0.02223 -0.07216 0.000001000.00000 110 D22 -0.00595 -0.09807 0.000001000.00000 111 D23 0.10705 -0.08038 0.000001000.00000 112 D24 0.08590 -0.04555 0.000001000.00000 113 D25 0.00287 0.00701 0.000001000.00000 114 D26 -0.00385 -0.03808 0.000001000.00000 115 D27 0.00336 0.04956 0.000001000.00000 116 D28 -0.00336 0.00447 0.000001000.00000 117 D29 -0.03084 0.00908 0.000001000.00000 118 D30 -0.02083 0.00716 0.000001000.00000 119 D31 -0.02021 0.01018 0.000001000.00000 120 D32 -0.00194 -0.01548 0.000001000.00000 121 D33 0.00807 -0.01740 0.000001000.00000 122 D34 0.00868 -0.01438 0.000001000.00000 123 D35 0.03883 -0.02829 0.000001000.00000 124 D36 0.04884 -0.03021 0.000001000.00000 125 D37 0.04945 -0.02719 0.000001000.00000 126 D38 0.05480 -0.05802 0.000001000.00000 127 D39 0.06481 -0.05994 0.000001000.00000 128 D40 0.06542 -0.05692 0.000001000.00000 129 D41 0.07423 0.04506 0.000001000.00000 130 D42 -0.00558 0.07099 0.000001000.00000 131 D43 -0.08625 0.05242 0.000001000.00000 132 D44 0.13765 0.04326 0.000001000.00000 133 D45 0.05784 0.06918 0.000001000.00000 134 D46 -0.02282 0.05061 0.000001000.00000 135 D47 0.07164 0.06054 0.000001000.00000 136 D48 -0.00817 0.08647 0.000001000.00000 137 D49 -0.08884 0.06790 0.000001000.00000 138 D50 0.02103 0.06363 0.000001000.00000 139 D51 -0.06348 0.09564 0.000001000.00000 140 D52 -0.00284 -0.04356 0.000001000.00000 141 D53 0.00383 0.00181 0.000001000.00000 142 D54 -0.00596 0.07238 0.000001000.00000 143 D55 0.00071 0.11775 0.000001000.00000 144 D56 -0.05057 -0.00843 0.000001000.00000 145 D57 -0.04390 0.03694 0.000001000.00000 146 D58 -0.05395 0.04145 0.000001000.00000 147 D59 -0.04727 0.08682 0.000001000.00000 148 D60 -0.02411 -0.09855 0.000001000.00000 149 D61 -0.02030 -0.10451 0.000001000.00000 150 D62 -0.01806 -0.10792 0.000001000.00000 151 D63 -0.02299 0.01527 0.000001000.00000 152 D64 -0.01919 0.00931 0.000001000.00000 153 D65 -0.01695 0.00590 0.000001000.00000 154 D66 -0.09151 -0.02106 0.000001000.00000 155 D67 -0.08770 -0.02702 0.000001000.00000 156 D68 -0.08546 -0.03043 0.000001000.00000 157 D69 -0.12757 -0.02919 0.000001000.00000 158 D70 -0.12376 -0.03514 0.000001000.00000 159 D71 -0.12152 -0.03855 0.000001000.00000 160 D72 -0.14233 0.15612 0.000001000.00000 161 D73 0.01986 0.01548 0.000001000.00000 162 D74 0.10473 -0.16083 0.000001000.00000 163 D75 -0.18219 0.16915 0.000001000.00000 164 D76 -0.01999 0.02850 0.000001000.00000 165 D77 0.06487 -0.14780 0.000001000.00000 166 D78 -0.11389 0.18256 0.000001000.00000 167 D79 0.04830 0.04191 0.000001000.00000 168 D80 0.13317 -0.13440 0.000001000.00000 169 D81 0.07586 -0.16436 0.000001000.00000 170 D82 0.08398 -0.14507 0.000001000.00000 171 D83 0.03825 0.06202 0.000001000.00000 172 D84 0.01982 0.06301 0.000001000.00000 173 D85 0.01856 0.05994 0.000001000.00000 174 D86 0.02954 0.05910 0.000001000.00000 175 D87 0.01111 0.06009 0.000001000.00000 176 D88 0.00985 0.05702 0.000001000.00000 177 D89 0.02364 0.06136 0.000001000.00000 178 D90 0.00521 0.06235 0.000001000.00000 179 D91 0.00395 0.05928 0.000001000.00000 180 D92 0.04055 -0.02180 0.000001000.00000 181 D93 0.06322 -0.02417 0.000001000.00000 182 D94 -0.01454 -0.11339 0.000001000.00000 183 D95 -0.13380 -0.00533 0.000001000.00000 184 D96 0.16467 -0.14373 0.000001000.00000 185 D97 0.04541 -0.03567 0.000001000.00000 186 D98 -0.16626 0.01412 0.000001000.00000 187 D99 -0.17929 0.04119 0.000001000.00000 188 D100 0.07488 -0.11332 0.000001000.00000 189 D101 0.08039 -0.11841 0.000001000.00000 190 D102 -0.02932 0.02930 0.000001000.00000 191 D103 -0.04755 0.05572 0.000001000.00000 192 D104 -0.02388 0.02048 0.000001000.00000 193 D105 -0.04210 0.04690 0.000001000.00000 194 D106 -0.15803 0.20414 0.000001000.00000 195 D107 -0.21829 0.37296 0.000001000.00000 RFO step: Lambda0=3.746914011D-03 Lambda=-3.26784360D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05425034 RMS(Int)= 0.02633114 Iteration 2 RMS(Cart)= 0.01762387 RMS(Int)= 0.00498729 Iteration 3 RMS(Cart)= 0.00066323 RMS(Int)= 0.00492744 Iteration 4 RMS(Cart)= 0.00001114 RMS(Int)= 0.00492742 Iteration 5 RMS(Cart)= 0.00000022 RMS(Int)= 0.00492742 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26647 0.00103 0.00000 0.00067 0.00067 2.26714 R2 2.25771 0.00230 0.00000 0.00032 0.00032 2.25803 R3 2.55743 -0.00037 0.00000 0.03766 0.02898 2.58641 R4 2.88123 -0.00366 0.00000 -0.03673 -0.03892 2.84231 R5 2.76990 0.00039 0.00000 -0.04290 -0.04837 2.72153 R6 2.68278 -0.00542 0.00000 0.00746 0.01229 2.69507 R7 2.86789 -0.00171 0.00000 -0.00438 -0.00503 2.86286 R8 2.57295 0.00210 0.00000 -0.01478 -0.01803 2.55492 R9 2.02734 0.00017 0.00000 -0.00104 -0.00104 2.02630 R10 2.04544 -0.00130 0.00000 -0.00305 -0.00365 2.04179 R11 2.89861 0.00153 0.00000 0.00080 -0.00255 2.89606 R12 2.87399 0.00116 0.00000 -0.00911 -0.00812 2.86586 R13 3.96280 0.00201 0.00000 -0.03328 -0.03354 3.92926 R14 2.59692 0.01183 0.00000 0.06911 0.06623 2.66315 R15 2.03002 0.00012 0.00000 0.00505 0.00773 2.03776 R16 2.83005 -0.00021 0.00000 -0.00414 -0.00352 2.82654 R17 5.15775 0.00232 0.00000 -0.07162 -0.07652 5.08123 R18 3.85595 0.00451 0.00000 -0.01405 -0.00669 3.84926 R19 2.02501 -0.00015 0.00000 -0.00058 -0.00058 2.02443 R20 4.32671 0.00288 0.00000 0.03973 0.04294 4.36964 R21 4.92005 0.00019 0.00000 -0.03533 -0.03613 4.88393 R22 2.05077 -0.00085 0.00000 0.00048 0.00048 2.05125 R23 2.06132 -0.00074 0.00000 -0.00541 -0.00541 2.05591 R24 2.91144 0.00084 0.00000 0.00174 -0.00171 2.90973 R25 2.04223 -0.00016 0.00000 -0.00036 -0.00036 2.04187 R26 2.05001 -0.00018 0.00000 -0.00065 -0.00065 2.04935 R27 2.09031 0.00468 0.00000 0.06110 0.06001 2.15032 R28 2.83577 0.00064 0.00000 0.00961 0.02596 2.86173 R29 1.99871 0.00126 0.00000 0.01746 0.01860 2.01731 A1 2.19216 0.00076 0.00000 -0.00921 -0.00816 2.18401 A2 2.23519 -0.00049 0.00000 0.03082 0.03221 2.26740 A3 1.85516 -0.00027 0.00000 -0.02198 -0.02475 1.83041 A4 2.06074 0.00029 0.00000 0.01390 0.00815 2.06890 A5 2.38022 -0.00083 0.00000 -0.02847 -0.03429 2.34593 A6 1.83854 0.00053 0.00000 0.01393 0.02507 1.86362 A7 1.93554 -0.00068 0.00000 -0.01017 -0.01187 1.92368 A8 2.06171 -0.00015 0.00000 -0.02362 -0.02357 2.03814 A9 2.10186 -0.00024 0.00000 0.01313 0.01283 2.11469 A10 2.11332 0.00042 0.00000 0.01468 0.01426 2.12758 A11 1.95034 -0.00132 0.00000 0.00346 0.00231 1.95265 A12 1.89177 0.00145 0.00000 0.00847 0.01042 1.90219 A13 1.73856 0.00009 0.00000 -0.00009 -0.00200 1.73656 A14 1.27134 -0.00117 0.00000 -0.02696 -0.02865 1.24269 A15 1.94572 0.00017 0.00000 -0.02032 -0.02156 1.92416 A16 1.90683 0.00017 0.00000 -0.00006 0.00049 1.90732 A17 2.02132 -0.00064 0.00000 0.01147 0.01309 2.03441 A18 2.42109 0.00060 0.00000 0.03293 0.03451 2.45560 A19 2.08381 0.00068 0.00000 -0.00483 -0.00523 2.07858 A20 2.14721 -0.00084 0.00000 -0.01963 -0.01900 2.12821 A21 1.70055 -0.00168 0.00000 0.00153 0.00542 1.70597 A22 1.96998 -0.00127 0.00000 0.05419 0.05707 2.02704 A23 2.03252 0.00030 0.00000 0.00637 0.00193 2.03445 A24 1.87739 -0.00013 0.00000 0.02833 0.02254 1.89993 A25 1.31839 0.00110 0.00000 0.05373 0.05593 1.37432 A26 1.35844 0.00133 0.00000 0.00243 0.00101 1.35945 A27 2.06874 -0.00105 0.00000 0.00301 0.00080 2.06954 A28 2.11651 0.00008 0.00000 0.00892 0.00998 2.12648 A29 2.09594 0.00095 0.00000 -0.01056 -0.00961 2.08633 A30 1.91103 0.00044 0.00000 0.01664 0.01543 1.92647 A31 1.85449 0.00048 0.00000 0.00227 0.00289 1.85738 A32 1.97969 -0.00045 0.00000 -0.00066 0.00017 1.97986 A33 1.86358 -0.00023 0.00000 -0.00441 -0.00434 1.85925 A34 1.90990 -0.00058 0.00000 -0.02260 -0.02193 1.88797 A35 1.94101 0.00038 0.00000 0.00961 0.00847 1.94949 A36 1.92059 0.00152 0.00000 -0.00745 -0.01008 1.91050 A37 1.92322 0.00022 0.00000 0.00664 0.00834 1.93156 A38 1.89466 -0.00111 0.00000 -0.00525 -0.00539 1.88926 A39 1.92157 -0.00140 0.00000 -0.00344 -0.00249 1.91908 A40 1.91808 0.00043 0.00000 0.00915 0.00977 1.92786 A41 1.88521 0.00032 0.00000 0.00057 0.00012 1.88533 A42 2.04812 -0.00039 0.00000 0.02090 0.01586 2.06398 A43 1.80219 -0.00061 0.00000 -0.03405 -0.03771 1.76448 A44 1.75516 0.00034 0.00000 0.00260 0.00672 1.76188 A45 1.82957 -0.00159 0.00000 -0.04709 -0.04605 1.78352 A46 2.13651 0.00063 0.00000 0.03547 0.03486 2.17137 A47 3.55735 -0.00027 0.00000 -0.03145 -0.03098 3.52637 A48 1.92056 0.00170 0.00000 0.00306 0.00442 1.92498 A49 0.77693 0.00031 0.00000 0.01740 0.01673 0.79366 A50 0.93248 0.00053 0.00000 0.01688 0.01679 0.94927 A51 2.77175 -0.00004 0.00000 -0.08233 -0.09587 2.67588 A52 1.86487 0.00002 0.00000 -0.04349 -0.06435 1.80052 A53 2.18121 -0.00188 0.00000 0.02103 0.05591 2.23712 A54 1.47326 0.00032 0.00000 -0.01543 -0.02038 1.45288 A55 0.70304 0.00171 0.00000 0.03598 0.04184 0.74488 A56 4.04608 -0.00186 0.00000 -0.02246 -0.00844 4.03764 A57 2.78409 0.00098 0.00000 0.01795 0.01039 2.79448 A58 2.09682 -0.00224 0.00000 -0.05549 -0.06329 2.03352 A59 2.54711 -0.00243 0.00000 -0.09240 -0.10397 2.44314 D1 -2.87319 0.00031 0.00000 0.02541 0.02122 -2.85197 D2 0.30529 0.00042 0.00000 0.03471 0.03598 0.34127 D3 0.31097 -0.00084 0.00000 -0.13572 -0.13870 0.17226 D4 -1.69091 0.00173 0.00000 -0.06509 -0.06485 -1.75576 D5 2.67172 0.00003 0.00000 -0.06815 -0.06927 2.60245 D6 -2.86872 -0.00092 0.00000 -0.14650 -0.15568 -3.02440 D7 1.41259 0.00164 0.00000 -0.07587 -0.08183 1.33076 D8 -0.50797 -0.00006 0.00000 -0.07893 -0.08625 -0.59422 D9 3.10566 -0.00030 0.00000 0.01794 0.01880 3.12446 D10 0.04123 -0.00014 0.00000 0.02628 0.03132 0.07256 D11 0.76937 -0.00061 0.00000 0.27785 0.26612 1.03549 D12 2.86342 0.00043 0.00000 -0.06179 -0.05961 2.80381 D13 0.07933 -0.00055 0.00000 -0.07975 -0.07000 0.00933 D14 -2.47098 -0.00071 0.00000 0.27086 0.25450 -2.21648 D15 -0.37692 0.00033 0.00000 -0.06879 -0.07123 -0.44815 D16 3.12217 -0.00065 0.00000 -0.08674 -0.08163 3.04055 D17 3.03335 -0.00027 0.00000 0.02052 0.02086 3.05421 D18 0.88247 -0.00063 0.00000 0.03800 0.03934 0.92180 D19 -1.23719 -0.00053 0.00000 0.02170 0.02125 -1.21594 D20 -1.50104 -0.00094 0.00000 0.00823 0.00806 -1.49298 D21 -0.22727 0.00001 0.00000 0.06098 0.06135 -0.16592 D22 -2.37816 -0.00035 0.00000 0.07846 0.07982 -2.29833 D23 1.78538 -0.00025 0.00000 0.06216 0.06173 1.84711 D24 1.52152 -0.00065 0.00000 0.04868 0.04854 1.57007 D25 -0.18317 0.00036 0.00000 -0.00158 -0.00139 -0.18456 D26 2.89054 0.00006 0.00000 0.02132 0.02244 2.91298 D27 3.07827 0.00013 0.00000 -0.04217 -0.04206 3.03620 D28 -0.13120 -0.00018 0.00000 -0.01928 -0.01824 -0.14944 D29 -0.98504 -0.00082 0.00000 -0.03053 -0.02996 -1.01500 D30 -3.10724 -0.00021 0.00000 -0.02569 -0.02564 -3.13289 D31 1.11468 -0.00007 0.00000 -0.02708 -0.02736 1.08732 D32 -3.13871 -0.00027 0.00000 -0.02737 -0.02581 3.11867 D33 1.02227 0.00034 0.00000 -0.02253 -0.02149 1.00078 D34 -1.03898 0.00048 0.00000 -0.02392 -0.02322 -1.06220 D35 0.95005 -0.00012 0.00000 -0.01898 -0.01833 0.93172 D36 -1.17216 0.00049 0.00000 -0.01414 -0.01401 -1.18617 D37 3.04977 0.00063 0.00000 -0.01553 -0.01573 3.03404 D38 0.49312 -0.00085 0.00000 -0.05491 -0.05527 0.43785 D39 -1.62909 -0.00024 0.00000 -0.05007 -0.05096 -1.68004 D40 2.59284 -0.00010 0.00000 -0.05146 -0.05268 2.54017 D41 -2.49728 0.00262 0.00000 0.06828 0.07467 -2.42261 D42 -0.51060 0.00057 0.00000 0.00478 0.00534 -0.50527 D43 1.60510 0.00184 0.00000 0.00224 0.00374 1.60884 D44 -0.45166 0.00124 0.00000 0.07209 0.07649 -0.37516 D45 1.53502 -0.00080 0.00000 0.00859 0.00715 1.54218 D46 -2.63246 0.00047 0.00000 0.00605 0.00556 -2.62690 D47 1.76244 0.00111 0.00000 0.05340 0.05782 1.82026 D48 -2.53407 -0.00094 0.00000 -0.01010 -0.01152 -2.54559 D49 -0.41837 0.00033 0.00000 -0.01264 -0.01311 -0.43148 D50 2.61304 0.00039 0.00000 0.00012 -0.00003 2.61301 D51 0.89288 -0.00044 0.00000 0.02165 0.02223 0.91512 D52 2.95366 -0.00098 0.00000 0.05879 0.05886 3.01252 D53 -0.12088 -0.00065 0.00000 0.03540 0.03482 -0.08606 D54 -0.40726 -0.00019 0.00000 -0.04003 -0.03953 -0.44679 D55 2.80139 0.00014 0.00000 -0.06343 -0.06357 2.73782 D56 0.94627 0.00005 0.00000 0.02522 0.02982 0.97610 D57 -2.12827 0.00039 0.00000 0.00183 0.00578 -2.12248 D58 1.16492 0.00031 0.00000 -0.01000 -0.01034 1.15458 D59 -1.90962 0.00064 0.00000 -0.03339 -0.03438 -1.94400 D60 2.36702 -0.00056 0.00000 0.03291 0.03387 2.40088 D61 -1.90957 -0.00035 0.00000 0.03705 0.03795 -1.87162 D62 0.22820 0.00018 0.00000 0.05028 0.05075 0.27895 D63 -0.98792 0.00026 0.00000 -0.06442 -0.06293 -1.05086 D64 1.01867 0.00046 0.00000 -0.06027 -0.05885 0.95982 D65 -3.12675 0.00100 0.00000 -0.04704 -0.04605 3.11039 D66 0.80450 0.00056 0.00000 -0.00917 -0.01226 0.79224 D67 2.81109 0.00076 0.00000 -0.00502 -0.00818 2.80291 D68 -1.33432 0.00130 0.00000 0.00821 0.00462 -1.32970 D69 0.45562 0.00014 0.00000 -0.03318 -0.03404 0.42158 D70 2.46221 0.00035 0.00000 -0.02904 -0.02995 2.43226 D71 -1.68321 0.00088 0.00000 -0.01581 -0.01715 -1.70036 D72 1.56398 0.00090 0.00000 -0.33803 -0.33069 1.23330 D73 -0.59316 -0.00005 0.00000 -0.02096 -0.02283 -0.61599 D74 2.50264 -0.00016 0.00000 0.17546 0.17373 2.67638 D75 -0.60179 0.00099 0.00000 -0.34391 -0.33615 -0.93794 D76 -2.75893 0.00003 0.00000 -0.02684 -0.02830 -2.78723 D77 0.33687 -0.00008 0.00000 0.16959 0.16827 0.50514 D78 -2.58511 0.00040 0.00000 -0.35910 -0.35033 -2.93544 D79 1.54093 -0.00056 0.00000 -0.04203 -0.04247 1.49846 D80 -1.64645 -0.00067 0.00000 0.15439 0.15409 -1.49236 D81 -0.69684 0.00008 0.00000 0.17870 0.17881 -0.51804 D82 1.41400 -0.00035 0.00000 0.15836 0.15934 1.57334 D83 0.48300 -0.00093 0.00000 -0.02608 -0.02801 0.45499 D84 2.60619 -0.00057 0.00000 -0.02490 -0.02579 2.58040 D85 -1.60251 -0.00078 0.00000 -0.02067 -0.02112 -1.62363 D86 -1.65645 -0.00076 0.00000 -0.03042 -0.03188 -1.68833 D87 0.46674 -0.00040 0.00000 -0.02924 -0.02966 0.43707 D88 2.54122 -0.00061 0.00000 -0.02501 -0.02500 2.51622 D89 2.57209 -0.00035 0.00000 -0.01669 -0.01798 2.55410 D90 -1.58791 0.00001 0.00000 -0.01551 -0.01576 -1.60367 D91 0.48658 -0.00020 0.00000 -0.01128 -0.01110 0.47548 D92 2.15389 -0.00146 0.00000 -0.01396 -0.01746 2.13642 D93 1.64363 -0.00081 0.00000 -0.01032 -0.01379 1.62985 D94 0.53655 0.00030 0.00000 0.09075 0.09346 0.63001 D95 -2.92508 0.00048 0.00000 -0.04508 -0.04590 -2.97098 D96 2.84421 0.00061 0.00000 0.15300 0.15609 3.00029 D97 -0.61742 0.00078 0.00000 0.01717 0.01672 -0.60070 D98 -2.88246 0.00050 0.00000 -0.07977 -0.07985 -2.96232 D99 -3.05913 0.00070 0.00000 -0.08856 -0.08734 3.13671 D100 2.48788 0.00022 0.00000 0.08141 0.07543 2.56331 D101 2.19222 0.00031 0.00000 0.07309 0.06782 2.26004 D102 -0.95989 0.00038 0.00000 -0.04110 -0.04122 -1.00111 D103 -1.29629 0.00067 0.00000 -0.03856 -0.03810 -1.33440 D104 -1.13626 0.00012 0.00000 -0.06052 -0.06026 -1.19651 D105 -1.47266 0.00040 0.00000 -0.05799 -0.05714 -1.52980 D106 2.77772 0.00076 0.00000 -0.22970 -0.23851 2.53922 D107 2.51058 0.00196 0.00000 -0.32053 -0.30991 2.20067 Item Value Threshold Converged? Maximum Force 0.011832 0.000450 NO RMS Force 0.001387 0.000300 NO Maximum Displacement 0.508678 0.001800 NO RMS Displacement 0.067709 0.001200 NO Predicted change in Energy= 4.746362D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.426845 1.329569 -1.051223 2 8 0 0.737757 5.588029 -0.256312 3 6 0 0.888920 4.436845 -0.538643 4 6 0 0.342354 2.212487 -0.790232 5 8 0 -0.113065 3.574821 -0.893873 6 6 0 4.369920 3.801242 -1.306219 7 6 0 3.451714 4.255864 -0.190280 8 6 0 4.285534 1.666480 -0.270651 9 6 0 4.657500 2.481222 -1.358724 10 1 0 4.710996 4.485824 -2.057738 11 1 0 5.120883 2.037476 -2.216633 12 1 0 4.400601 0.597446 -0.352682 13 1 0 3.344545 5.330809 -0.169784 14 6 0 4.119647 2.217421 1.109994 15 1 0 3.234197 1.800498 1.579469 16 1 0 4.971511 1.863469 1.686758 17 6 0 4.005273 3.752480 1.147189 18 1 0 3.364743 4.054875 1.963141 19 1 0 4.980201 4.201580 1.301790 20 6 0 2.153354 3.632120 -0.664753 21 1 0 2.292246 3.617962 -1.794058 22 6 0 1.662944 2.259573 -0.253773 23 1 0 2.284936 1.443547 0.040865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.485830 0.000000 3 C 3.413084 1.194900 0.000000 4 C 1.199720 3.440305 2.304301 0.000000 5 O 2.272526 2.276706 1.368667 1.440174 0.000000 6 C 5.402143 4.181809 3.620846 4.360239 4.507600 7 C 4.934334 3.024002 2.592686 3.768748 3.696825 8 C 4.788457 5.288239 4.391324 4.014569 4.835064 9 C 5.222205 5.121713 4.324255 4.360721 4.916333 10 H 6.113300 4.499625 4.113188 5.085241 5.045402 11 H 5.712845 5.971690 5.146079 4.989948 5.613139 12 H 4.932363 6.191255 5.206484 4.389668 5.434228 13 H 5.568684 2.620877 2.639189 4.372875 3.944980 14 C 5.111725 4.966384 4.252228 4.228337 4.875846 15 H 4.532719 4.893639 4.115465 3.761380 4.524357 16 H 6.076499 5.964272 5.314341 5.261786 5.953260 17 C 5.508829 4.001964 3.608606 4.420652 4.599806 18 H 5.557861 3.765314 3.540413 4.484450 4.526382 19 H 6.559060 4.727394 4.492340 5.462845 5.581678 20 C 3.479731 2.448739 1.504088 2.304523 2.278692 21 H 3.630702 2.943173 2.053280 2.604823 2.568602 22 C 2.422407 3.454649 2.328257 1.426172 2.300829 23 H 2.925646 4.433826 3.353285 2.248470 3.341627 6 7 8 9 10 6 C 0.000000 7 C 1.514960 0.000000 8 C 2.374180 2.721512 0.000000 9 C 1.352003 2.443059 1.409278 0.000000 10 H 1.072271 2.264083 3.365026 2.123655 0.000000 11 H 2.122185 3.437074 2.149951 1.071280 2.487502 12 H 3.342826 3.782960 1.078334 2.150984 4.257117 13 H 2.163897 1.080468 3.784565 3.355230 2.479024 14 C 2.899865 2.508406 1.495739 2.540364 3.940796 15 H 3.690534 3.034493 2.132185 3.334989 4.756174 16 H 3.615908 3.399501 2.083463 3.123329 4.578850 17 C 2.480838 1.532529 2.537757 2.884631 3.362647 18 H 3.429785 2.164528 3.397368 3.896458 4.262110 19 H 2.708214 2.136701 3.062983 3.184667 3.382261 20 C 2.313708 1.516549 2.926644 2.841990 3.034922 21 H 2.142034 2.079277 3.178403 2.660097 2.583228 22 C 3.288177 2.681214 2.688870 3.199595 4.183433 23 H 3.423525 3.053511 2.036942 2.943582 4.421012 11 12 13 14 15 11 H 0.000000 12 H 2.463088 0.000000 13 H 4.265091 4.853188 0.000000 14 C 3.478692 2.200608 3.454244 0.000000 15 H 4.245719 2.557546 3.941467 1.085474 0.000000 16 H 3.910121 2.467401 4.256314 1.087939 1.741762 17 C 3.937146 3.515699 2.159190 1.539764 2.142816 18 H 4.962301 4.288339 2.485515 2.161938 2.290516 19 H 4.133090 4.007867 2.473066 2.171227 2.981750 20 C 3.709103 3.789031 2.132949 3.002900 3.091859 21 H 3.267674 3.955533 2.584462 3.705999 3.946027 22 C 3.982397 3.204250 3.502474 2.810165 2.457715 23 H 3.673096 2.312316 4.034594 2.260107 1.842773 16 17 18 19 20 16 H 0.000000 17 C 2.189318 0.000000 18 H 2.731364 1.080509 0.000000 19 H 2.369608 1.084470 1.751745 0.000000 20 C 4.074278 2.593690 2.924382 3.490364 0.000000 21 H 4.729988 3.406390 3.931626 4.141254 1.137902 22 C 3.856057 3.110944 3.321737 4.146729 1.514362 23 H 3.178519 3.084589 3.417625 4.057232 2.303272 21 22 23 21 H 0.000000 22 C 2.147957 0.000000 23 H 2.845184 1.067513 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.685821 2.062678 0.033443 2 8 0 -1.743384 -2.317392 -0.188977 3 6 0 -1.550498 -1.155996 0.015328 4 6 0 -1.955707 1.112140 -0.018879 5 8 0 -2.526434 -0.202479 0.123065 6 6 0 1.800564 -0.668349 1.297164 7 6 0 1.041175 -1.170643 0.086324 8 6 0 2.050079 1.356951 0.083643 9 6 0 2.177755 0.629907 1.284131 10 1 0 1.962082 -1.296818 2.150805 11 1 0 2.530274 1.124871 2.166391 12 1 0 2.233262 2.419578 0.092187 13 1 0 0.855410 -2.233665 0.140046 14 6 0 2.065977 0.686153 -1.253149 15 1 0 1.302674 1.110235 -1.897956 16 1 0 3.024406 0.928392 -1.707403 17 6 0 1.840020 -0.835074 -1.177751 18 1 0 1.317451 -1.174458 -2.060496 19 1 0 2.789195 -1.357269 -1.128207 20 6 0 -0.264076 -0.423668 0.281960 21 1 0 -0.307880 -0.308752 1.413196 22 6 0 -0.573763 0.930558 -0.320913 23 1 0 0.149073 1.673557 -0.575955 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3113821 0.6879196 0.5523248 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 799.7365038542 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 4.32D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\final project\Dielsalder_react_prod_ENDO_Qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999607 0.024672 0.012604 -0.004211 Ang= 3.21 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.521524003 A.U. after 16 cycles NFock= 16 Conv=0.52D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000135347 0.000059388 -0.001087150 2 8 0.000774216 -0.003018002 -0.001365611 3 6 -0.004514786 0.003403520 -0.000935373 4 6 -0.009403420 -0.017869410 0.008702697 5 8 0.002517523 0.004171985 0.001101225 6 6 -0.000814191 0.003993945 0.001955562 7 6 0.003365722 0.004841094 0.002876298 8 6 0.008958824 0.003145606 -0.009673027 9 6 0.001316991 -0.012231268 0.007980175 10 1 -0.001746676 -0.000014935 -0.000761213 11 1 -0.000269364 -0.000102792 -0.000202948 12 1 -0.001296157 0.003013187 -0.001215771 13 1 -0.000100236 0.000683667 -0.001570297 14 6 -0.001929175 -0.000261408 0.003274637 15 1 0.000994029 -0.002070010 0.000142121 16 1 0.000706987 0.000755872 0.000683706 17 6 0.000953321 -0.001428743 -0.001074722 18 1 -0.000754209 -0.000170466 -0.000354789 19 1 -0.000245623 -0.000067904 0.000633139 20 6 -0.000039484 -0.005641484 -0.001982124 21 1 -0.001224310 -0.001960071 0.008679465 22 6 0.021475379 0.020144366 -0.014642044 23 1 -0.018860707 0.000623864 -0.001163955 ------------------------------------------------------------------- Cartesian Forces: Max 0.021475379 RMS 0.006158681 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011204182 RMS 0.001741770 Search for a saddle point. Step number 73 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 72 73 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00211 0.00136 0.00482 0.00864 0.01138 Eigenvalues --- 0.01374 0.01536 0.01682 0.02000 0.02181 Eigenvalues --- 0.02681 0.02778 0.03004 0.03369 0.03570 Eigenvalues --- 0.03758 0.03923 0.04001 0.04238 0.04404 Eigenvalues --- 0.04464 0.04846 0.05117 0.06311 0.06691 Eigenvalues --- 0.07203 0.07781 0.08065 0.08132 0.09054 Eigenvalues --- 0.10862 0.12102 0.12472 0.12742 0.13494 Eigenvalues --- 0.14045 0.14959 0.16354 0.17271 0.18605 Eigenvalues --- 0.22105 0.22469 0.23921 0.24461 0.24875 Eigenvalues --- 0.26075 0.27385 0.28448 0.28922 0.29326 Eigenvalues --- 0.29676 0.30049 0.30675 0.31124 0.33395 Eigenvalues --- 0.34468 0.34846 0.35636 0.35688 0.43873 Eigenvalues --- 0.55849 0.85565 0.869431000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R18 R20 D107 R17 D51 1 0.37427 0.26802 0.24305 0.17812 0.17033 D11 D14 D48 A58 D47 1 0.14733 0.14462 0.12959 -0.12804 0.12705 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00007 0.00330 0.00447 -0.00211 2 R2 0.00009 0.00653 0.00244 0.00136 3 R3 -0.01434 -0.03780 0.00239 0.00482 4 R4 0.00391 -0.00389 0.00189 0.00864 5 R5 -0.00352 0.01143 0.00163 0.01138 6 R6 0.01479 -0.00374 0.00081 0.01374 7 R7 -0.00104 -0.02201 0.00039 0.01536 8 R8 -0.01905 0.01312 0.00088 0.01682 9 R9 0.00008 0.00126 -0.00075 0.02000 10 R10 -0.03785 0.00199 0.00013 0.02181 11 R11 0.01208 0.00321 0.00239 0.02681 12 R12 -0.09187 0.01784 0.00284 0.02778 13 R13 -0.23651 0.00623 0.00051 0.03004 14 R14 -0.01473 0.00646 -0.00026 0.03369 15 R15 0.00522 -0.01073 -0.00366 0.03570 16 R16 -0.04160 -0.02785 0.00417 0.03758 17 R17 -0.20589 0.17812 -0.00254 0.03923 18 R18 -0.16004 0.37427 0.00047 0.04001 19 R19 0.00008 -0.00052 -0.00114 0.04238 20 R20 -0.22992 0.26802 0.00175 0.04404 21 R21 -0.14919 0.10810 -0.00454 0.04464 22 R22 0.00013 -0.00095 -0.00126 0.04846 23 R23 0.00012 -0.00030 -0.00030 0.05117 24 R24 -0.03492 -0.00894 0.00110 0.06311 25 R25 0.00015 0.00010 0.00350 0.06691 26 R26 0.00013 0.00062 0.00068 0.07203 27 R27 0.01199 0.01768 -0.00120 0.07781 28 R28 0.03716 0.01497 -0.00158 0.08065 29 R29 0.02011 0.00458 -0.00157 0.08132 30 A1 -0.00408 0.00730 0.00083 0.09054 31 A2 -0.00469 -0.02565 0.00594 0.10862 32 A3 0.00954 0.01869 -0.00110 0.12102 33 A4 -0.01133 -0.01314 -0.00203 0.12472 34 A5 -0.01249 -0.00869 0.00117 0.12742 35 A6 0.02521 0.02162 -0.00101 0.13494 36 A7 -0.00645 0.00213 0.00261 0.14045 37 A8 -0.00833 0.00292 -0.00351 0.14959 38 A9 0.00385 -0.00231 0.00517 0.16354 39 A10 0.00472 -0.00346 0.00067 0.17271 40 A11 -0.01948 0.00841 -0.00625 0.18605 41 A12 -0.00953 0.00908 0.00397 0.22105 42 A13 0.12619 -0.04068 -0.00247 0.22469 43 A14 0.07971 -0.07574 0.00248 0.23921 44 A15 -0.00267 0.00615 -0.00412 0.24461 45 A16 0.06132 0.00935 -0.00002 0.24875 46 A17 -0.14677 0.00442 0.00554 0.26075 47 A18 -0.08124 -0.04734 -0.00321 0.27385 48 A19 -0.00624 0.00352 0.00745 0.28448 49 A20 0.05253 0.01757 -0.00373 0.28922 50 A21 0.12516 -0.03335 0.00035 0.29326 51 A22 0.16427 -0.04316 0.00080 0.29676 52 A23 -0.04938 0.00820 -0.00016 0.30049 53 A24 -0.03290 -0.00527 0.00000 0.30675 54 A25 -0.08627 -0.05233 0.00166 0.31124 55 A26 -0.12371 -0.01464 -0.01054 0.33395 56 A27 -0.02339 0.01155 -0.00264 0.34468 57 A28 0.01174 -0.01522 -0.00405 0.34846 58 A29 0.01167 0.00198 -0.00096 0.35636 59 A30 0.02439 0.00476 -0.00263 0.35688 60 A31 -0.00059 0.00727 -0.00259 0.43873 61 A32 -0.03907 -0.00256 0.00165 0.55849 62 A33 -0.00605 -0.00840 -0.00340 0.85565 63 A34 0.00437 -0.00037 -0.00133 0.86943 64 A35 0.01926 -0.00098 0.000001000.00000 65 A36 0.00950 0.00750 0.000001000.00000 66 A37 -0.01594 0.00239 0.000001000.00000 67 A38 0.01037 -0.00626 0.000001000.00000 68 A39 -0.00328 -0.00453 0.000001000.00000 69 A40 -0.00218 0.00152 0.000001000.00000 70 A41 0.00149 -0.00074 0.000001000.00000 71 A42 0.09487 -0.02414 0.000001000.00000 72 A43 -0.06868 0.01796 0.000001000.00000 73 A44 0.00726 0.02705 0.000001000.00000 74 A45 -0.10913 -0.01385 0.000001000.00000 75 A46 0.03790 0.00851 0.000001000.00000 76 A47 -0.06142 0.04501 0.000001000.00000 77 A48 -0.01299 -0.00357 0.000001000.00000 78 A49 0.05257 0.00776 0.000001000.00000 79 A50 0.05277 -0.03041 0.000001000.00000 80 A51 -0.10707 0.03135 0.000001000.00000 81 A52 -0.02675 -0.00599 0.000001000.00000 82 A53 0.00351 -0.10440 0.000001000.00000 83 A54 -0.00715 -0.03964 0.000001000.00000 84 A55 0.02293 0.11623 0.000001000.00000 85 A56 -0.02323 -0.11039 0.000001000.00000 86 A57 -0.05166 -0.02544 0.000001000.00000 87 A58 -0.05198 -0.12804 0.000001000.00000 88 A59 -0.04110 -0.11971 0.000001000.00000 89 D1 0.01405 -0.03386 0.000001000.00000 90 D2 -0.00021 -0.03944 0.000001000.00000 91 D3 -0.16218 0.04173 0.000001000.00000 92 D4 -0.02492 0.05673 0.000001000.00000 93 D5 -0.01193 0.06030 0.000001000.00000 94 D6 -0.14692 0.04914 0.000001000.00000 95 D7 -0.00966 0.06415 0.000001000.00000 96 D8 0.00333 0.06771 0.000001000.00000 97 D9 0.01009 -0.01184 0.000001000.00000 98 D10 -0.00241 -0.00952 0.000001000.00000 99 D11 0.13776 0.14733 0.000001000.00000 100 D12 -0.00251 0.06304 0.000001000.00000 101 D13 0.04915 0.08848 0.000001000.00000 102 D14 0.15385 0.14462 0.000001000.00000 103 D15 0.01358 0.06033 0.000001000.00000 104 D16 0.06524 0.08577 0.000001000.00000 105 D17 -0.02441 -0.02981 0.000001000.00000 106 D18 -0.00161 -0.04940 0.000001000.00000 107 D19 0.10432 -0.03729 0.000001000.00000 108 D20 0.07296 0.01237 0.000001000.00000 109 D21 -0.02080 -0.07028 0.000001000.00000 110 D22 0.00200 -0.08987 0.000001000.00000 111 D23 0.10793 -0.07775 0.000001000.00000 112 D24 0.07656 -0.02809 0.000001000.00000 113 D25 0.00027 0.00632 0.000001000.00000 114 D26 0.00101 -0.03845 0.000001000.00000 115 D27 -0.00332 0.04705 0.000001000.00000 116 D28 -0.00258 0.00228 0.000001000.00000 117 D29 -0.02911 -0.00567 0.000001000.00000 118 D30 -0.02099 -0.00648 0.000001000.00000 119 D31 -0.01988 -0.00317 0.000001000.00000 120 D32 0.00331 -0.02623 0.000001000.00000 121 D33 0.01143 -0.02704 0.000001000.00000 122 D34 0.01254 -0.02374 0.000001000.00000 123 D35 0.03942 -0.04805 0.000001000.00000 124 D36 0.04754 -0.04886 0.000001000.00000 125 D37 0.04865 -0.04556 0.000001000.00000 126 D38 0.07003 -0.12495 0.000001000.00000 127 D39 0.07814 -0.12577 0.000001000.00000 128 D40 0.07925 -0.12246 0.000001000.00000 129 D41 0.08730 0.11366 0.000001000.00000 130 D42 -0.02660 0.11619 0.000001000.00000 131 D43 -0.09753 0.08781 0.000001000.00000 132 D44 0.14865 0.10701 0.000001000.00000 133 D45 0.03475 0.10954 0.000001000.00000 134 D46 -0.03618 0.08116 0.000001000.00000 135 D47 0.08206 0.12705 0.000001000.00000 136 D48 -0.03184 0.12959 0.000001000.00000 137 D49 -0.10277 0.10120 0.000001000.00000 138 D50 0.00009 0.10364 0.000001000.00000 139 D51 -0.09465 0.17033 0.000001000.00000 140 D52 0.00639 -0.03403 0.000001000.00000 141 D53 0.00564 0.01014 0.000001000.00000 142 D54 -0.01412 0.07522 0.000001000.00000 143 D55 -0.01487 0.11938 0.000001000.00000 144 D56 -0.03717 -0.00605 0.000001000.00000 145 D57 -0.03792 0.03811 0.000001000.00000 146 D58 -0.04126 0.03782 0.000001000.00000 147 D59 -0.04202 0.08198 0.000001000.00000 148 D60 -0.00752 -0.11683 0.000001000.00000 149 D61 -0.00276 -0.12035 0.000001000.00000 150 D62 -0.00372 -0.11805 0.000001000.00000 151 D63 -0.02071 -0.01105 0.000001000.00000 152 D64 -0.01595 -0.01457 0.000001000.00000 153 D65 -0.01691 -0.01227 0.000001000.00000 154 D66 -0.09424 -0.04176 0.000001000.00000 155 D67 -0.08948 -0.04528 0.000001000.00000 156 D68 -0.09044 -0.04298 0.000001000.00000 157 D69 -0.13053 -0.05800 0.000001000.00000 158 D70 -0.12577 -0.06152 0.000001000.00000 159 D71 -0.12673 -0.05922 0.000001000.00000 160 D72 -0.11255 -0.05234 0.000001000.00000 161 D73 0.01047 0.02799 0.000001000.00000 162 D74 0.09022 -0.11709 0.000001000.00000 163 D75 -0.15586 -0.03730 0.000001000.00000 164 D76 -0.03283 0.04303 0.000001000.00000 165 D77 0.04692 -0.10205 0.000001000.00000 166 D78 -0.08110 -0.03141 0.000001000.00000 167 D79 0.04192 0.04891 0.000001000.00000 168 D80 0.12168 -0.09616 0.000001000.00000 169 D81 0.06620 -0.12346 0.000001000.00000 170 D82 0.07557 -0.11183 0.000001000.00000 171 D83 0.02783 0.07317 0.000001000.00000 172 D84 0.01206 0.07809 0.000001000.00000 173 D85 0.01048 0.07526 0.000001000.00000 174 D86 0.01962 0.06907 0.000001000.00000 175 D87 0.00385 0.07399 0.000001000.00000 176 D88 0.00226 0.07117 0.000001000.00000 177 D89 0.01332 0.08009 0.000001000.00000 178 D90 -0.00244 0.08501 0.000001000.00000 179 D91 -0.00403 0.08218 0.000001000.00000 180 D92 0.03675 -0.02454 0.000001000.00000 181 D93 0.06241 -0.02481 0.000001000.00000 182 D94 -0.01913 -0.08328 0.000001000.00000 183 D95 -0.13883 -0.06309 0.000001000.00000 184 D96 0.17468 -0.08062 0.000001000.00000 185 D97 0.05498 -0.06043 0.000001000.00000 186 D98 -0.17190 -0.04949 0.000001000.00000 187 D99 -0.18002 -0.02995 0.000001000.00000 188 D100 0.07117 -0.08822 0.000001000.00000 189 D101 0.07929 -0.09676 0.000001000.00000 190 D102 -0.02177 -0.00313 0.000001000.00000 191 D103 -0.03459 0.01896 0.000001000.00000 192 D104 -0.01408 -0.01789 0.000001000.00000 193 D105 -0.02690 0.00419 0.000001000.00000 194 D106 -0.16630 0.10506 0.000001000.00000 195 D107 -0.20232 0.24305 0.000001000.00000 RFO step: Lambda0=3.534973227D-03 Lambda=-5.85109353D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.642 Iteration 1 RMS(Cart)= 0.03403458 RMS(Int)= 0.00130069 Iteration 2 RMS(Cart)= 0.00119426 RMS(Int)= 0.00070735 Iteration 3 RMS(Cart)= 0.00000123 RMS(Int)= 0.00070735 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00070735 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26714 0.00011 0.00000 -0.00187 -0.00187 2.26528 R2 2.25803 -0.00333 0.00000 -0.00426 -0.00426 2.25377 R3 2.58641 -0.00167 0.00000 0.00976 0.00877 2.59518 R4 2.84231 0.00204 0.00000 0.01641 0.01624 2.85856 R5 2.72153 0.00296 0.00000 0.01650 0.01615 2.73769 R6 2.69507 0.00500 0.00000 -0.00278 -0.00197 2.69310 R7 2.86286 -0.00106 0.00000 0.01004 0.00947 2.87233 R8 2.55492 0.00460 0.00000 0.00333 0.00225 2.55717 R9 2.02630 -0.00003 0.00000 -0.00034 -0.00034 2.02596 R10 2.04179 0.00057 0.00000 0.00195 0.00197 2.04376 R11 2.89606 -0.00034 0.00000 0.00213 0.00192 2.89798 R12 2.86586 0.00300 0.00000 0.00053 -0.00043 2.86543 R13 3.92926 -0.00105 0.00000 -0.00012 -0.00044 3.92882 R14 2.66315 -0.01120 0.00000 -0.02243 -0.02296 2.64019 R15 2.03776 -0.00328 0.00000 -0.00083 -0.00213 2.03562 R16 2.82654 0.00354 0.00000 0.01969 0.01926 2.84580 R17 5.08123 -0.00087 0.00000 -0.09351 -0.09357 4.98766 R18 3.84926 0.00609 0.00000 -0.16869 -0.16719 3.68208 R19 2.02443 0.00009 0.00000 0.00032 0.00032 2.02475 R20 4.36964 0.00262 0.00000 -0.13100 -0.13022 4.23942 R21 4.88393 0.00010 0.00000 -0.06507 -0.06506 4.81886 R22 2.05125 0.00005 0.00000 -0.00006 -0.00006 2.05119 R23 2.05591 0.00067 0.00000 0.00145 0.00145 2.05736 R24 2.90973 -0.00003 0.00000 0.00812 0.00761 2.91734 R25 2.04187 0.00013 0.00000 0.00008 0.00008 2.04195 R26 2.04935 -0.00016 0.00000 -0.00064 -0.00064 2.04871 R27 2.15032 -0.00657 0.00000 -0.04032 -0.03927 2.11105 R28 2.86173 -0.00456 0.00000 -0.02987 -0.02838 2.83335 R29 2.01731 -0.00719 0.00000 -0.00905 -0.00779 2.00952 A1 2.18401 0.00019 0.00000 0.00018 0.00013 2.18414 A2 2.26740 -0.00047 0.00000 0.00288 0.00280 2.27020 A3 1.83041 0.00027 0.00000 -0.00288 -0.00275 1.82766 A4 2.06890 0.00130 0.00000 0.00678 0.00604 2.07494 A5 2.34593 0.00206 0.00000 0.01956 0.01887 2.36480 A6 1.86362 -0.00332 0.00000 -0.02549 -0.02410 1.83951 A7 1.92368 0.00143 0.00000 0.00354 0.00312 1.92680 A8 2.03814 0.00028 0.00000 0.00615 0.00584 2.04397 A9 2.11469 -0.00061 0.00000 -0.00358 -0.00345 2.11124 A10 2.12758 0.00027 0.00000 -0.00140 -0.00134 2.12624 A11 1.95265 0.00005 0.00000 -0.00481 -0.00476 1.94790 A12 1.90219 0.00010 0.00000 -0.00693 -0.00673 1.89547 A13 1.73656 -0.00147 0.00000 0.02344 0.02311 1.75967 A14 1.24269 0.00002 0.00000 0.05411 0.05398 1.29667 A15 1.92416 0.00095 0.00000 0.01089 0.01062 1.93478 A16 1.90732 0.00007 0.00000 -0.01031 -0.01022 1.89710 A17 2.03441 0.00007 0.00000 -0.01201 -0.01169 2.02272 A18 2.45560 -0.00167 0.00000 0.01149 0.00952 2.46513 A19 2.07858 -0.00057 0.00000 0.00426 0.00421 2.08279 A20 2.12821 0.00175 0.00000 -0.00655 -0.00682 2.12139 A21 1.70597 0.00133 0.00000 0.01622 0.01639 1.72236 A22 2.02704 0.00014 0.00000 0.01818 0.01772 2.04477 A23 2.03445 -0.00096 0.00000 -0.01008 -0.01082 2.02362 A24 1.89993 -0.00160 0.00000 0.00300 0.00268 1.90261 A25 1.37432 -0.00018 0.00000 0.01779 0.01844 1.39276 A26 1.35945 -0.00032 0.00000 0.00715 0.00810 1.36755 A27 2.06954 -0.00062 0.00000 -0.00658 -0.00676 2.06278 A28 2.12648 0.00033 0.00000 0.00461 0.00465 2.13113 A29 2.08633 0.00026 0.00000 0.00262 0.00263 2.08895 A30 1.92647 -0.00070 0.00000 -0.00795 -0.00765 1.91881 A31 1.85738 0.00057 0.00000 -0.00564 -0.00560 1.85178 A32 1.97986 -0.00025 0.00000 0.00251 0.00191 1.98177 A33 1.85925 -0.00031 0.00000 0.00449 0.00436 1.86361 A34 1.88797 0.00091 0.00000 0.00905 0.00920 1.89717 A35 1.94949 -0.00027 0.00000 -0.00272 -0.00250 1.94698 A36 1.91050 -0.00106 0.00000 -0.00086 -0.00146 1.90905 A37 1.93156 -0.00035 0.00000 -0.00660 -0.00655 1.92501 A38 1.88926 0.00098 0.00000 0.00720 0.00751 1.89677 A39 1.91908 0.00060 0.00000 0.00434 0.00439 1.92347 A40 1.92786 0.00000 0.00000 -0.00618 -0.00586 1.92200 A41 1.88533 -0.00015 0.00000 0.00205 0.00196 1.88729 A42 2.06398 -0.00061 0.00000 0.01377 0.01276 2.07674 A43 1.76448 -0.00002 0.00000 -0.00402 -0.00413 1.76036 A44 1.76188 0.00050 0.00000 -0.01599 -0.01539 1.74649 A45 1.78352 0.00067 0.00000 0.01808 0.01815 1.80167 A46 2.17137 0.00066 0.00000 -0.01036 -0.01038 2.16100 A47 3.52637 0.00048 0.00000 -0.02002 -0.01952 3.50685 A48 1.92498 -0.00146 0.00000 -0.00564 -0.00512 1.91986 A49 0.79366 0.00119 0.00000 -0.00375 -0.00418 0.78948 A50 0.94927 0.00092 0.00000 0.01863 0.01867 0.96794 A51 2.67588 -0.00065 0.00000 0.01540 0.01215 2.68803 A52 1.80052 0.00219 0.00000 0.03297 0.03154 1.83206 A53 2.23712 -0.00356 0.00000 0.00796 0.00799 2.24511 A54 1.45288 -0.00036 0.00000 0.03373 0.03302 1.48590 A55 0.74488 0.00205 0.00000 -0.04726 -0.04685 0.69802 A56 4.03764 -0.00137 0.00000 0.04093 0.03953 4.07717 A57 2.79448 0.00150 0.00000 0.06058 0.06099 2.85548 A58 2.03352 -0.00094 0.00000 0.05179 0.05167 2.08519 A59 2.44314 -0.00172 0.00000 0.05523 0.05435 2.49749 D1 -2.85197 -0.00073 0.00000 0.02061 0.02106 -2.83091 D2 0.34127 -0.00060 0.00000 0.01717 0.01734 0.35861 D3 0.17226 0.00001 0.00000 0.00554 0.00571 0.17797 D4 -1.75576 -0.00053 0.00000 -0.01933 -0.01895 -1.77471 D5 2.60245 0.00093 0.00000 -0.01369 -0.01383 2.58862 D6 -3.02440 -0.00010 0.00000 0.00908 0.00956 -3.01484 D7 1.33076 -0.00064 0.00000 -0.01579 -0.01510 1.31566 D8 -0.59422 0.00082 0.00000 -0.01015 -0.00998 -0.60420 D9 3.12446 -0.00081 0.00000 -0.00898 -0.00937 3.11509 D10 0.07256 -0.00119 0.00000 -0.01798 -0.01829 0.05426 D11 1.03549 -0.00245 0.00000 -0.16668 -0.16781 0.86768 D12 2.80381 0.00085 0.00000 -0.01031 -0.00972 2.79410 D13 0.00933 -0.00065 0.00000 -0.07089 -0.07071 -0.06138 D14 -2.21648 -0.00213 0.00000 -0.15731 -0.15837 -2.37485 D15 -0.44815 0.00117 0.00000 -0.00094 -0.00028 -0.44843 D16 3.04055 -0.00033 0.00000 -0.06152 -0.06127 2.97927 D17 3.05421 0.00104 0.00000 0.02012 0.02007 3.07428 D18 0.92180 -0.00026 0.00000 0.01432 0.01442 0.93622 D19 -1.21594 0.00037 0.00000 0.01881 0.01869 -1.19725 D20 -1.49298 0.00152 0.00000 -0.00609 -0.00496 -1.49794 D21 -0.16592 0.00020 0.00000 0.03654 0.03649 -0.12944 D22 -2.29833 -0.00110 0.00000 0.03074 0.03084 -2.26749 D23 1.84711 -0.00047 0.00000 0.03523 0.03511 1.88222 D24 1.57007 0.00069 0.00000 0.01033 0.01146 1.58152 D25 -0.18456 0.00080 0.00000 0.00000 0.00063 -0.18393 D26 2.91298 -0.00009 0.00000 0.01704 0.01751 2.93049 D27 3.03620 0.00169 0.00000 -0.01645 -0.01584 3.02036 D28 -0.14944 0.00079 0.00000 0.00060 0.00103 -0.14841 D29 -1.01500 0.00082 0.00000 0.01493 0.01451 -1.00049 D30 -3.13289 0.00100 0.00000 0.01433 0.01419 -3.11870 D31 1.08732 0.00079 0.00000 0.01128 0.01106 1.09839 D32 3.11867 0.00008 0.00000 0.01846 0.01805 3.13672 D33 1.00078 0.00025 0.00000 0.01785 0.01773 1.01851 D34 -1.06220 0.00004 0.00000 0.01480 0.01460 -1.04759 D35 0.93172 -0.00091 0.00000 0.03284 0.03228 0.96400 D36 -1.18617 -0.00074 0.00000 0.03223 0.03196 -1.15421 D37 3.03404 -0.00094 0.00000 0.02918 0.02883 3.06287 D38 0.43785 0.00064 0.00000 0.09512 0.09545 0.53330 D39 -1.68004 0.00082 0.00000 0.09451 0.09512 -1.58492 D40 2.54017 0.00061 0.00000 0.09147 0.09200 2.63217 D41 -2.42261 0.00047 0.00000 -0.08385 -0.08389 -2.50650 D42 -0.50527 0.00062 0.00000 -0.07115 -0.07124 -0.57651 D43 1.60884 -0.00041 0.00000 -0.06126 -0.06109 1.54775 D44 -0.37516 -0.00015 0.00000 -0.08180 -0.08202 -0.45719 D45 1.54218 -0.00001 0.00000 -0.06910 -0.06937 1.47281 D46 -2.62690 -0.00103 0.00000 -0.05921 -0.05922 -2.68612 D47 1.82026 0.00127 0.00000 -0.08535 -0.08540 1.73485 D48 -2.54559 0.00141 0.00000 -0.07265 -0.07275 -2.61834 D49 -0.43148 0.00039 0.00000 -0.06275 -0.06260 -0.49408 D50 2.61301 0.00051 0.00000 -0.06207 -0.06119 2.55182 D51 0.91512 0.00001 0.00000 -0.11318 -0.11411 0.80101 D52 3.01252 -0.00131 0.00000 0.01121 0.01137 3.02389 D53 -0.08606 -0.00044 0.00000 -0.00549 -0.00514 -0.09120 D54 -0.44679 -0.00070 0.00000 -0.03608 -0.03654 -0.48332 D55 2.73782 0.00017 0.00000 -0.05279 -0.05305 2.68477 D56 0.97610 -0.00002 0.00000 -0.00551 -0.00533 0.97076 D57 -2.12248 0.00085 0.00000 -0.02221 -0.02185 -2.14433 D58 1.15458 -0.00013 0.00000 -0.01863 -0.01836 1.13622 D59 -1.94400 0.00074 0.00000 -0.03534 -0.03488 -1.97888 D60 2.40088 0.00103 0.00000 0.06501 0.06507 2.46596 D61 -1.87162 0.00063 0.00000 0.06322 0.06337 -1.80825 D62 0.27895 0.00054 0.00000 0.05737 0.05746 0.33641 D63 -1.05086 0.00167 0.00000 0.02129 0.02126 -1.02960 D64 0.95982 0.00128 0.00000 0.01950 0.01955 0.97937 D65 3.11039 0.00119 0.00000 0.01365 0.01364 3.12403 D66 0.79224 -0.00014 0.00000 0.03358 0.03332 0.82556 D67 2.80291 -0.00054 0.00000 0.03179 0.03162 2.83453 D68 -1.32970 -0.00063 0.00000 0.02594 0.02570 -1.30400 D69 0.42158 0.00099 0.00000 0.03962 0.03980 0.46138 D70 2.43226 0.00059 0.00000 0.03783 0.03810 2.47036 D71 -1.70036 0.00050 0.00000 0.03198 0.03219 -1.66817 D72 1.23330 0.00285 0.00000 0.13647 0.13682 1.37011 D73 -0.61599 -0.00109 0.00000 -0.01393 -0.01487 -0.63086 D74 2.67638 -0.00113 0.00000 0.03502 0.03421 2.71058 D75 -0.93794 0.00346 0.00000 0.12223 0.12243 -0.81551 D76 -2.78723 -0.00048 0.00000 -0.02817 -0.02926 -2.81649 D77 0.50514 -0.00052 0.00000 0.02079 0.01982 0.52496 D78 -2.93544 0.00443 0.00000 0.12803 0.12867 -2.80677 D79 1.49846 0.00048 0.00000 -0.02237 -0.02302 1.47544 D80 -1.49236 0.00045 0.00000 0.02658 0.02606 -1.46630 D81 -0.51804 -0.00122 0.00000 0.03593 0.03534 -0.48269 D82 1.57334 0.00059 0.00000 0.03241 0.03220 1.60553 D83 0.45499 0.00024 0.00000 -0.03799 -0.03762 0.41738 D84 2.58040 -0.00050 0.00000 -0.04396 -0.04388 2.53652 D85 -1.62363 -0.00030 0.00000 -0.04254 -0.04236 -1.66600 D86 -1.68833 0.00065 0.00000 -0.03608 -0.03582 -1.72415 D87 0.43707 -0.00010 0.00000 -0.04205 -0.04208 0.39499 D88 2.51622 0.00010 0.00000 -0.04063 -0.04056 2.47566 D89 2.55410 0.00062 0.00000 -0.04555 -0.04537 2.50873 D90 -1.60367 -0.00012 0.00000 -0.05151 -0.05164 -1.65531 D91 0.47548 0.00008 0.00000 -0.05009 -0.05012 0.42536 D92 2.13642 -0.00043 0.00000 0.02013 0.01916 2.15558 D93 1.62985 -0.00020 0.00000 0.01871 0.01895 1.64880 D94 0.63001 -0.00109 0.00000 0.01185 0.01100 0.64101 D95 -2.97098 -0.00143 0.00000 0.04447 0.04549 -2.92549 D96 3.00029 -0.00081 0.00000 0.00426 0.00293 3.00322 D97 -0.60070 -0.00115 0.00000 0.03688 0.03742 -0.56328 D98 -2.96232 -0.00158 0.00000 0.04065 0.04050 -2.92182 D99 3.13671 -0.00097 0.00000 0.03705 0.03711 -3.10937 D100 2.56331 0.00059 0.00000 0.03314 0.03100 2.59431 D101 2.26004 0.00049 0.00000 0.03860 0.03764 2.29767 D102 -1.00111 0.00001 0.00000 0.01637 0.01663 -0.98448 D103 -1.33440 0.00089 0.00000 0.01058 0.01037 -1.32402 D104 -1.19651 -0.00028 0.00000 0.02565 0.02663 -1.16988 D105 -1.52980 0.00060 0.00000 0.01986 0.02038 -1.50942 D106 2.53922 0.00138 0.00000 0.02573 0.02464 2.56386 D107 2.20067 0.00302 0.00000 -0.02072 -0.02542 2.17525 Item Value Threshold Converged? Maximum Force 0.011204 0.000450 NO RMS Force 0.001742 0.000300 NO Maximum Displacement 0.201687 0.001800 NO RMS Displacement 0.034117 0.001200 NO Predicted change in Energy=-8.296060D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.407313 1.303977 -1.053943 2 8 0 0.705591 5.564015 -0.149584 3 6 0 0.871479 4.431929 -0.486133 4 6 0 0.351791 2.194161 -0.792615 5 8 0 -0.126340 3.560578 -0.848189 6 6 0 4.404081 3.778112 -1.309906 7 6 0 3.461808 4.260172 -0.219007 8 6 0 4.252101 1.659388 -0.281723 9 6 0 4.669184 2.451876 -1.354094 10 1 0 4.790868 4.456722 -2.044253 11 1 0 5.161722 1.997159 -2.189944 12 1 0 4.354612 0.588961 -0.345343 13 1 0 3.365197 5.337349 -0.223573 14 6 0 4.104067 2.225777 1.105763 15 1 0 3.229332 1.800670 1.587744 16 1 0 4.970888 1.880625 1.666810 17 6 0 3.986054 3.764784 1.134328 18 1 0 3.322336 4.073528 1.929152 19 1 0 4.957994 4.210101 1.314240 20 6 0 2.152790 3.652789 -0.684613 21 1 0 2.242359 3.675018 -1.797916 22 6 0 1.686859 2.280142 -0.301499 23 1 0 2.332406 1.493806 0.007926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.494924 0.000000 3 C 3.426631 1.192645 0.000000 4 C 1.198732 3.448852 2.317674 0.000000 5 O 2.283315 2.279017 1.373309 1.448721 0.000000 6 C 5.416305 4.267859 3.685832 4.381500 4.559080 7 C 4.940273 3.049846 2.609725 3.777517 3.709462 8 C 4.736325 5.276486 4.376914 3.969812 4.806885 9 C 5.213308 5.181343 4.369957 4.361371 4.947949 10 H 6.159675 4.637387 4.217815 5.137235 5.139316 11 H 5.725832 6.061570 5.218933 5.012662 5.675226 12 H 4.867165 6.172912 5.188492 4.335816 5.400212 13 H 5.584750 2.670272 2.665962 4.391361 3.967100 14 C 5.085921 4.926395 4.225029 4.205284 4.847263 15 H 4.522211 4.852869 4.096823 3.755154 4.504617 16 H 6.054756 5.921098 5.286726 5.242436 5.926988 17 C 5.490516 3.955641 3.573731 4.403161 4.569885 18 H 5.520829 3.659241 3.459589 4.445691 4.457590 19 H 6.545255 4.696678 4.471035 5.451601 5.563131 20 C 3.493916 2.456303 1.512684 2.320099 2.286852 21 H 3.632643 2.940572 2.042793 2.603424 2.554567 22 C 2.429943 3.430711 2.308489 1.425129 2.286061 23 H 2.944429 4.386107 3.318278 2.248154 3.324140 6 7 8 9 10 6 C 0.000000 7 C 1.519973 0.000000 8 C 2.359926 2.718929 0.000000 9 C 1.353194 2.452776 1.397131 0.000000 10 H 1.072092 2.266397 3.349905 2.123802 0.000000 11 H 2.126095 3.448989 2.140750 1.071451 2.491627 12 H 3.332194 3.780324 1.077205 2.141725 4.246904 13 H 2.165783 1.081511 3.783831 3.362203 2.474453 14 C 2.887076 2.511230 1.505931 2.534043 3.920639 15 H 3.699552 3.060644 2.135632 3.339409 4.762815 16 H 3.575271 3.390556 2.088632 3.089210 4.521136 17 C 2.479758 1.533544 2.551210 2.895278 3.351102 18 H 3.427672 2.160759 3.403014 3.901725 4.253396 19 H 2.716537 2.142878 3.090554 3.208547 3.371681 20 C 2.339873 1.516322 2.922854 2.867513 3.074798 21 H 2.218518 2.079042 3.225007 2.753639 2.677058 22 C 3.262529 2.660407 2.639355 3.167288 4.172477 23 H 3.353590 2.996636 1.948472 2.869412 4.362837 11 12 13 14 15 11 H 0.000000 12 H 2.457032 0.000000 13 H 4.272117 4.851903 0.000000 14 C 3.468802 2.201738 3.463372 0.000000 15 H 4.247784 2.543879 3.975856 1.085442 0.000000 16 H 3.863231 2.469201 4.254496 1.088707 1.745183 17 C 3.944296 3.522941 2.168483 1.543789 2.153127 18 H 4.966045 4.287322 2.496659 2.168699 2.300237 19 H 4.149449 4.028764 2.484464 2.170298 2.977992 20 C 3.749774 3.788162 2.126083 3.008204 3.122962 21 H 3.389923 4.011899 2.550032 3.741338 3.993744 22 C 3.964970 3.158944 3.488467 2.797542 2.485629 23 H 3.617876 2.243404 3.986611 2.209030 1.842407 16 17 18 19 20 16 H 0.000000 17 C 2.191686 0.000000 18 H 2.755969 1.080551 0.000000 19 H 2.356041 1.084133 1.752753 0.000000 20 C 4.075713 2.584946 2.894240 3.489295 0.000000 21 H 4.761202 3.412709 3.900795 4.164913 1.117122 22 C 3.849507 3.090640 3.296486 4.127430 1.499342 23 H 3.140559 3.026660 3.365417 3.997302 2.274440 21 22 23 21 H 0.000000 22 C 2.119794 0.000000 23 H 2.833172 1.063391 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.664076 2.083642 0.014129 2 8 0 -1.759945 -2.314790 -0.187580 3 6 0 -1.558917 -1.159831 0.031645 4 6 0 -1.945232 1.124888 -0.017686 5 8 0 -2.529350 -0.192866 0.127654 6 6 0 1.855235 -0.607677 1.306027 7 6 0 1.048139 -1.173290 0.148877 8 6 0 2.017218 1.363752 0.018985 9 6 0 2.211610 0.695558 1.230473 10 1 0 2.077758 -1.205583 2.167638 11 1 0 2.610231 1.226579 2.071381 12 1 0 2.190840 2.425660 -0.031788 13 1 0 0.869873 -2.233309 0.268240 14 6 0 2.030341 0.630372 -1.296238 15 1 0 1.270344 1.038326 -1.955148 16 1 0 2.993547 0.848977 -1.754196 17 6 0 1.800510 -0.889851 -1.157017 18 1 0 1.238216 -1.261216 -2.001708 19 1 0 2.751399 -1.409861 -1.129741 20 6 0 -0.264521 -0.436216 0.330198 21 1 0 -0.340287 -0.317901 1.438450 22 6 0 -0.563316 0.899053 -0.282830 23 1 0 0.178642 1.599894 -0.581361 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3077504 0.6899476 0.5523973 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 799.7813485260 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 4.30D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\final project\Dielsalder_react_prod_ENDO_Qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999905 0.012876 -0.004802 0.001007 Ang= 1.58 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.521501946 A.U. after 16 cycles NFock= 16 Conv=0.57D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000325506 0.000539400 0.000030962 2 8 0.000060570 0.000078479 -0.000826887 3 6 -0.002349448 -0.001549531 -0.002018513 4 6 -0.004018409 -0.009394361 0.006730327 5 8 0.002571090 0.003397197 0.001398539 6 6 -0.001207193 0.002834144 0.002061073 7 6 0.003699243 0.003608069 0.000883915 8 6 0.007423121 -0.003422999 0.003971003 9 6 0.002151929 0.000595804 -0.000618929 10 1 -0.002204064 -0.000038158 -0.001354441 11 1 -0.000777768 0.000435946 -0.000802654 12 1 -0.001669432 0.001913380 -0.001585832 13 1 0.001124531 0.000093830 -0.000291465 14 6 -0.002751661 -0.001508724 0.001377482 15 1 0.001834201 -0.001191395 0.000589487 16 1 0.000147378 0.000907280 0.000095660 17 6 0.000660905 -0.002280035 -0.001341561 18 1 -0.000386957 -0.000775042 0.000136123 19 1 -0.000562682 0.000606995 0.000245891 20 6 -0.005678527 0.000478478 0.000317649 21 1 0.002111685 -0.001559217 -0.000353017 22 6 0.018908530 0.009751076 -0.009564768 23 1 -0.019412548 -0.003520618 0.000919957 ------------------------------------------------------------------- Cartesian Forces: Max 0.019412548 RMS 0.004391998 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005525259 RMS 0.001127648 Search for a saddle point. Step number 74 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 73 74 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00075 0.00134 0.00455 0.00883 0.01140 Eigenvalues --- 0.01382 0.01568 0.01731 0.02013 0.02176 Eigenvalues --- 0.02688 0.02804 0.03125 0.03379 0.03564 Eigenvalues --- 0.03795 0.03944 0.04005 0.04304 0.04426 Eigenvalues --- 0.04482 0.04872 0.05138 0.06403 0.06667 Eigenvalues --- 0.07190 0.07787 0.08063 0.08155 0.09075 Eigenvalues --- 0.10978 0.12110 0.12490 0.12781 0.13544 Eigenvalues --- 0.14103 0.15199 0.16390 0.17471 0.18797 Eigenvalues --- 0.22248 0.22644 0.23973 0.24452 0.24868 Eigenvalues --- 0.26274 0.27351 0.28434 0.28924 0.29344 Eigenvalues --- 0.29678 0.30048 0.30681 0.31130 0.33493 Eigenvalues --- 0.34466 0.34894 0.35638 0.35701 0.43846 Eigenvalues --- 0.55968 0.85568 0.869451000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D107 D75 D106 D81 D78 1 0.32079 0.24440 0.23881 -0.23357 0.22594 D74 D72 D80 D82 D77 1 -0.22418 0.21856 -0.21681 -0.21493 -0.19834 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00008 0.00508 0.00471 0.00075 2 R2 0.00010 0.00794 0.00194 0.00134 3 R3 -0.00854 -0.02245 -0.00246 0.00455 4 R4 0.00519 0.00002 0.00355 0.00883 5 R5 0.00075 0.03009 0.00135 0.01140 6 R6 0.01148 -0.03206 0.00074 0.01382 7 R7 -0.00078 -0.01667 0.00057 0.01568 8 R8 -0.01535 0.00648 0.00156 0.01731 9 R9 0.00009 0.00146 -0.00183 0.02013 10 R10 -0.03737 -0.00341 0.00067 0.02176 11 R11 0.01476 0.00242 0.00196 0.02688 12 R12 -0.09245 0.00401 0.00386 0.02804 13 R13 -0.23601 0.04670 -0.00030 0.03125 14 R14 -0.01137 0.01181 0.00000 0.03379 15 R15 0.00546 -0.00456 -0.00367 0.03564 16 R16 -0.04054 -0.02616 0.00203 0.03795 17 R17 -0.20655 0.13673 0.00161 0.03944 18 R18 -0.16280 0.06804 -0.00028 0.04005 19 R19 0.00009 -0.00047 0.00252 0.04304 20 R20 -0.22875 0.01988 -0.00008 0.04426 21 R21 -0.14687 0.08242 -0.00320 0.04482 22 R22 0.00014 -0.00292 0.00066 0.04872 23 R23 0.00013 0.00192 0.00113 0.05138 24 R24 -0.03140 0.00049 0.00032 0.06403 25 R25 0.00016 -0.00037 -0.00319 0.06667 26 R26 0.00014 0.00058 0.00294 0.07190 27 R27 0.00918 0.02206 -0.00111 0.07787 28 R28 0.02496 0.00762 -0.00102 0.08063 29 R29 0.01959 0.00024 -0.00027 0.08155 30 A1 -0.00394 0.00527 0.00254 0.09075 31 A2 -0.00449 -0.02576 0.00047 0.10978 32 A3 0.00929 0.02167 -0.00007 0.12110 33 A4 -0.00726 -0.01474 -0.00052 0.12490 34 A5 -0.00868 0.01132 -0.00025 0.12781 35 A6 0.01751 0.00352 -0.00075 0.13544 36 A7 -0.00560 0.00133 -0.00047 0.14103 37 A8 -0.00988 0.01418 0.00048 0.15199 38 A9 0.00468 -0.00507 0.00353 0.16390 39 A10 0.00532 -0.01144 -0.00045 0.17471 40 A11 -0.01974 0.00997 -0.00089 0.18797 41 A12 -0.00832 0.00617 0.00117 0.22248 42 A13 0.12556 -0.00979 0.00072 0.22644 43 A14 0.08231 -0.01103 0.00140 0.23973 44 A15 0.00077 -0.01385 -0.00279 0.24452 45 A16 0.06240 0.01304 -0.00157 0.24868 46 A17 -0.15220 -0.00409 -0.00357 0.26274 47 A18 -0.08894 -0.01245 -0.00267 0.27351 48 A19 -0.00753 -0.00255 -0.00656 0.28434 49 A20 0.05130 0.00599 -0.00178 0.28924 50 A21 0.12233 -0.03687 -0.00145 0.29344 51 A22 0.16208 -0.09249 0.00164 0.29678 52 A23 -0.04679 0.02940 -0.00035 0.30048 53 A24 -0.03141 -0.00790 -0.00035 0.30681 54 A25 -0.08768 -0.04377 -0.00034 0.31130 55 A26 -0.12507 0.03587 -0.00028 0.33493 56 A27 -0.02099 0.01241 -0.00072 0.34466 57 A28 0.01052 -0.01206 0.00202 0.34894 58 A29 0.01045 -0.00118 0.00020 0.35638 59 A30 0.02440 0.00107 0.00073 0.35701 60 A31 -0.00063 -0.00659 0.00050 0.43846 61 A32 -0.03872 0.00215 0.00176 0.55968 62 A33 -0.00598 0.00252 -0.00032 0.85568 63 A34 0.00352 0.00643 -0.00044 0.86945 64 A35 0.01953 -0.00578 0.000001000.00000 65 A36 0.01116 0.02428 0.000001000.00000 66 A37 -0.01629 -0.00596 0.000001000.00000 67 A38 0.00980 -0.00709 0.000001000.00000 68 A39 -0.00409 -0.01041 0.000001000.00000 69 A40 -0.00243 0.00015 0.000001000.00000 70 A41 0.00183 -0.00134 0.000001000.00000 71 A42 0.09970 -0.03180 0.000001000.00000 72 A43 -0.06649 0.04104 0.000001000.00000 73 A44 0.00512 0.00992 0.000001000.00000 74 A45 -0.10920 0.01851 0.000001000.00000 75 A46 0.03840 -0.03595 0.000001000.00000 76 A47 -0.06136 0.05096 0.000001000.00000 77 A48 -0.01351 0.03323 0.000001000.00000 78 A49 0.05391 -0.01496 0.000001000.00000 79 A50 0.05342 -0.02488 0.000001000.00000 80 A51 -0.09858 0.10248 0.000001000.00000 81 A52 -0.01567 0.02980 0.000001000.00000 82 A53 -0.00511 -0.06538 0.000001000.00000 83 A54 -0.00476 0.01201 0.000001000.00000 84 A55 0.02302 -0.03423 0.000001000.00000 85 A56 -0.02078 -0.03558 0.000001000.00000 86 A57 -0.05435 -0.05785 0.000001000.00000 87 A58 -0.05351 0.05640 0.000001000.00000 88 A59 -0.04244 0.10997 0.000001000.00000 89 D1 0.01472 -0.00779 0.000001000.00000 90 D2 -0.00237 -0.03072 0.000001000.00000 91 D3 -0.16039 0.11611 0.000001000.00000 92 D4 -0.02502 0.07948 0.000001000.00000 93 D5 -0.01151 0.04625 0.000001000.00000 94 D6 -0.14207 0.14193 0.000001000.00000 95 D7 -0.00670 0.10530 0.000001000.00000 96 D8 0.00681 0.07207 0.000001000.00000 97 D9 0.01258 -0.01947 0.000001000.00000 98 D10 -0.00315 -0.02128 0.000001000.00000 99 D11 0.14466 -0.14081 0.000001000.00000 100 D12 -0.00637 0.06483 0.000001000.00000 101 D13 0.04798 0.12267 0.000001000.00000 102 D14 0.16483 -0.14052 0.000001000.00000 103 D15 0.01380 0.06511 0.000001000.00000 104 D16 0.06815 0.12296 0.000001000.00000 105 D17 -0.02150 -0.06347 0.000001000.00000 106 D18 -0.00391 -0.05677 0.000001000.00000 107 D19 0.10853 -0.04972 0.000001000.00000 108 D20 0.07411 -0.04130 0.000001000.00000 109 D21 -0.01924 -0.10555 0.000001000.00000 110 D22 -0.00165 -0.09885 0.000001000.00000 111 D23 0.11079 -0.09180 0.000001000.00000 112 D24 0.07637 -0.08338 0.000001000.00000 113 D25 0.00056 0.00492 0.000001000.00000 114 D26 -0.00038 -0.03034 0.000001000.00000 115 D27 -0.00170 0.04713 0.000001000.00000 116 D28 -0.00263 0.01187 0.000001000.00000 117 D29 -0.02765 0.03636 0.000001000.00000 118 D30 -0.01942 0.03736 0.000001000.00000 119 D31 -0.01803 0.04675 0.000001000.00000 120 D32 0.00214 0.02872 0.000001000.00000 121 D33 0.01037 0.02972 0.000001000.00000 122 D34 0.01176 0.03910 0.000001000.00000 123 D35 0.03728 0.02593 0.000001000.00000 124 D36 0.04552 0.02694 0.000001000.00000 125 D37 0.04690 0.03632 0.000001000.00000 126 D38 0.06987 0.02245 0.000001000.00000 127 D39 0.07811 0.02345 0.000001000.00000 128 D40 0.07949 0.03284 0.000001000.00000 129 D41 0.08175 -0.03266 0.000001000.00000 130 D42 -0.02864 0.01590 0.000001000.00000 131 D43 -0.10092 0.03470 0.000001000.00000 132 D44 0.14425 -0.02104 0.000001000.00000 133 D45 0.03385 0.02752 0.000001000.00000 134 D46 -0.03843 0.04632 0.000001000.00000 135 D47 0.08142 -0.03190 0.000001000.00000 136 D48 -0.02898 0.01665 0.000001000.00000 137 D49 -0.10126 0.03546 0.000001000.00000 138 D50 0.00207 0.01304 0.000001000.00000 139 D51 -0.08989 0.01584 0.000001000.00000 140 D52 0.00506 -0.06418 0.000001000.00000 141 D53 0.00595 -0.02962 0.000001000.00000 142 D54 -0.01440 0.04625 0.000001000.00000 143 D55 -0.01350 0.08081 0.000001000.00000 144 D56 -0.03991 -0.02687 0.000001000.00000 145 D57 -0.03902 0.00769 0.000001000.00000 146 D58 -0.04458 0.03673 0.000001000.00000 147 D59 -0.04368 0.07129 0.000001000.00000 148 D60 -0.00842 -0.04626 0.000001000.00000 149 D61 -0.00383 -0.04632 0.000001000.00000 150 D62 -0.00393 -0.05689 0.000001000.00000 151 D63 -0.02035 0.05452 0.000001000.00000 152 D64 -0.01576 0.05446 0.000001000.00000 153 D65 -0.01587 0.04389 0.000001000.00000 154 D66 -0.09303 0.02451 0.000001000.00000 155 D67 -0.08844 0.02445 0.000001000.00000 156 D68 -0.08854 0.01388 0.000001000.00000 157 D69 -0.12908 0.04121 0.000001000.00000 158 D70 -0.12449 0.04115 0.000001000.00000 159 D71 -0.12460 0.03058 0.000001000.00000 160 D72 -0.11997 0.21856 0.000001000.00000 161 D73 0.01229 0.03251 0.000001000.00000 162 D74 0.08851 -0.22418 0.000001000.00000 163 D75 -0.16266 0.24440 0.000001000.00000 164 D76 -0.03039 0.05836 0.000001000.00000 165 D77 0.04583 -0.19834 0.000001000.00000 166 D78 -0.08844 0.22594 0.000001000.00000 167 D79 0.04382 0.03989 0.000001000.00000 168 D80 0.12004 -0.21681 0.000001000.00000 169 D81 0.06709 -0.23357 0.000001000.00000 170 D82 0.07455 -0.21493 0.000001000.00000 171 D83 0.02732 0.01303 0.000001000.00000 172 D84 0.01170 0.01469 0.000001000.00000 173 D85 0.00987 0.00662 0.000001000.00000 174 D86 0.01976 0.00546 0.000001000.00000 175 D87 0.00414 0.00712 0.000001000.00000 176 D88 0.00231 -0.00095 0.000001000.00000 177 D89 0.01343 0.00177 0.000001000.00000 178 D90 -0.00219 0.00343 0.000001000.00000 179 D91 -0.00401 -0.00464 0.000001000.00000 180 D92 0.04009 -0.01097 0.000001000.00000 181 D93 0.06362 -0.00911 0.000001000.00000 182 D94 -0.01926 -0.08265 0.000001000.00000 183 D95 -0.13633 0.04749 0.000001000.00000 184 D96 0.17396 -0.15325 0.000001000.00000 185 D97 0.05689 -0.02311 0.000001000.00000 186 D98 -0.16976 0.09880 0.000001000.00000 187 D99 -0.17917 0.10533 0.000001000.00000 188 D100 0.07691 -0.09589 0.000001000.00000 189 D101 0.08365 -0.09027 0.000001000.00000 190 D102 -0.01953 0.04852 0.000001000.00000 191 D103 -0.03317 0.04462 0.000001000.00000 192 D104 -0.01284 0.06358 0.000001000.00000 193 D105 -0.02648 0.05967 0.000001000.00000 194 D106 -0.16104 0.23881 0.000001000.00000 195 D107 -0.19792 0.32079 0.000001000.00000 RFO step: Lambda0=5.101559453D-03 Lambda=-4.81356146D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.527 Iteration 1 RMS(Cart)= 0.03733619 RMS(Int)= 0.00404985 Iteration 2 RMS(Cart)= 0.00237552 RMS(Int)= 0.00191022 Iteration 3 RMS(Cart)= 0.00001804 RMS(Int)= 0.00191008 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00191008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26528 -0.00061 0.00000 -0.00297 -0.00297 2.26231 R2 2.25377 -0.00017 0.00000 -0.00361 -0.00361 2.25016 R3 2.59518 -0.00273 0.00000 -0.00197 -0.00312 2.59206 R4 2.85856 -0.00029 0.00000 0.00296 0.00204 2.86059 R5 2.73769 0.00185 0.00000 -0.01204 -0.01283 2.72485 R6 2.69310 0.00110 0.00000 0.02281 0.02333 2.71644 R7 2.87233 -0.00282 0.00000 0.00059 0.00028 2.87261 R8 2.55717 0.00142 0.00000 -0.00011 -0.00169 2.55548 R9 2.02596 0.00011 0.00000 -0.00058 -0.00058 2.02538 R10 2.04376 -0.00035 0.00000 0.00449 0.00414 2.04790 R11 2.89798 0.00093 0.00000 0.00216 0.00207 2.90005 R12 2.86543 0.00187 0.00000 0.00820 0.00938 2.87481 R13 3.92882 0.00041 0.00000 -0.03346 -0.03292 3.89590 R14 2.64019 0.00282 0.00000 -0.00654 -0.00769 2.63251 R15 2.03562 -0.00175 0.00000 -0.00205 -0.00303 2.03260 R16 2.84580 0.00078 0.00000 0.01158 0.01174 2.85753 R17 4.98766 -0.00212 0.00000 -0.07269 -0.07791 4.90975 R18 3.68208 0.00553 0.00000 0.07843 0.08029 3.76237 R19 2.02475 0.00008 0.00000 0.00016 0.00016 2.02491 R20 4.23942 0.00223 0.00000 0.07150 0.07425 4.31367 R21 4.81886 0.00068 0.00000 -0.04408 -0.04389 4.77497 R22 2.05119 -0.00075 0.00000 0.00114 0.00114 2.05233 R23 2.05736 -0.00012 0.00000 -0.00152 -0.00152 2.05583 R24 2.91734 0.00083 0.00000 -0.00028 -0.00061 2.91673 R25 2.04195 0.00012 0.00000 0.00026 0.00026 2.04220 R26 2.04871 -0.00021 0.00000 -0.00042 -0.00042 2.04829 R27 2.11105 -0.00013 0.00000 -0.02430 -0.02543 2.08563 R28 2.83335 0.00011 0.00000 -0.00821 -0.00380 2.82955 R29 2.00952 -0.00505 0.00000 0.00283 0.00680 2.01632 A1 2.18414 -0.00009 0.00000 -0.00014 0.00032 2.18446 A2 2.27020 -0.00012 0.00000 0.00648 0.00703 2.27723 A3 1.82766 0.00021 0.00000 -0.00709 -0.00835 1.81931 A4 2.07494 0.00051 0.00000 0.00675 0.00587 2.08080 A5 2.36480 0.00085 0.00000 -0.00745 -0.00827 2.35653 A6 1.83951 -0.00136 0.00000 0.00062 0.00215 1.84166 A7 1.92680 0.00112 0.00000 0.00005 0.00036 1.92716 A8 2.04397 0.00032 0.00000 -0.00850 -0.00860 2.03537 A9 2.11124 -0.00064 0.00000 0.00225 0.00220 2.11344 A10 2.12624 0.00028 0.00000 0.00741 0.00735 2.13359 A11 1.94790 -0.00073 0.00000 -0.00643 -0.00709 1.94081 A12 1.89547 0.00096 0.00000 -0.00114 -0.00081 1.89466 A13 1.75967 -0.00073 0.00000 -0.00174 -0.00239 1.75728 A14 1.29667 -0.00104 0.00000 -0.00537 -0.00562 1.29105 A15 1.93478 0.00085 0.00000 0.02001 0.02001 1.95479 A16 1.89710 0.00030 0.00000 -0.01125 -0.01115 1.88595 A17 2.02272 -0.00084 0.00000 -0.00211 -0.00143 2.02129 A18 2.46513 -0.00109 0.00000 -0.00729 -0.00710 2.45802 A19 2.08279 0.00061 0.00000 0.00534 0.00458 2.08737 A20 2.12139 0.00006 0.00000 0.00140 0.00211 2.12350 A21 1.72236 -0.00059 0.00000 0.01834 0.02001 1.74237 A22 2.04477 -0.00082 0.00000 0.06739 0.06664 2.11140 A23 2.02362 -0.00015 0.00000 -0.02384 -0.02491 1.99871 A24 1.90261 -0.00117 0.00000 0.00928 0.00678 1.90940 A25 1.39276 0.00024 0.00000 0.01791 0.01834 1.41111 A26 1.36755 0.00029 0.00000 -0.03287 -0.03505 1.33250 A27 2.06278 -0.00028 0.00000 -0.00549 -0.00601 2.05677 A28 2.13113 -0.00056 0.00000 0.00337 0.00359 2.13472 A29 2.08895 0.00082 0.00000 0.00242 0.00265 2.09160 A30 1.91881 -0.00013 0.00000 -0.00141 -0.00141 1.91740 A31 1.85178 0.00078 0.00000 0.00698 0.00714 1.85892 A32 1.98177 -0.00076 0.00000 -0.00308 -0.00337 1.97840 A33 1.86361 -0.00049 0.00000 -0.00509 -0.00513 1.85847 A34 1.89717 0.00074 0.00000 -0.00056 -0.00070 1.89647 A35 1.94698 -0.00015 0.00000 0.00306 0.00336 1.95035 A36 1.90905 0.00078 0.00000 -0.01473 -0.01566 1.89339 A37 1.92501 0.00029 0.00000 0.00436 0.00474 1.92976 A38 1.89677 -0.00069 0.00000 0.00368 0.00378 1.90056 A39 1.92347 -0.00087 0.00000 0.00730 0.00760 1.93107 A40 1.92200 0.00035 0.00000 -0.00236 -0.00210 1.91990 A41 1.88729 0.00013 0.00000 0.00196 0.00178 1.88907 A42 2.07674 0.00034 0.00000 0.01631 0.01588 2.09262 A43 1.76036 0.00013 0.00000 -0.02327 -0.02462 1.73573 A44 1.74649 0.00038 0.00000 0.00020 0.00090 1.74739 A45 1.80167 -0.00073 0.00000 -0.01557 -0.01541 1.78625 A46 2.16100 -0.00042 0.00000 0.02713 0.02553 2.18653 A47 3.50685 0.00050 0.00000 -0.02307 -0.02372 3.48313 A48 1.91986 0.00058 0.00000 -0.02613 -0.02490 1.89496 A49 0.78948 0.00073 0.00000 0.01516 0.01554 0.80502 A50 0.96794 0.00056 0.00000 0.01484 0.01523 0.98317 A51 2.68803 -0.00050 0.00000 -0.05269 -0.05822 2.62981 A52 1.83206 0.00015 0.00000 -0.01674 -0.02100 1.81105 A53 2.24511 -0.00353 0.00000 -0.00830 0.00501 2.25012 A54 1.48590 0.00066 0.00000 -0.01261 -0.01324 1.47266 A55 0.69802 0.00288 0.00000 0.08454 0.08626 0.78428 A56 4.07717 -0.00338 0.00000 -0.02504 -0.01599 4.06118 A57 2.85548 0.00154 0.00000 0.08492 0.08463 2.94011 A58 2.08519 -0.00266 0.00000 -0.11483 -0.11608 1.96910 A59 2.49749 -0.00301 0.00000 -0.14906 -0.14995 2.34754 D1 -2.83091 0.00000 0.00000 -0.00336 -0.00430 -2.83521 D2 0.35861 -0.00002 0.00000 0.01165 0.01259 0.37121 D3 0.17797 0.00022 0.00000 -0.06546 -0.06613 0.11185 D4 -1.77471 0.00088 0.00000 -0.03776 -0.03724 -1.81195 D5 2.58862 0.00030 0.00000 -0.01164 -0.01234 2.57628 D6 -3.01484 0.00024 0.00000 -0.08178 -0.08458 -3.09942 D7 1.31566 0.00091 0.00000 -0.05409 -0.05569 1.25997 D8 -0.60420 0.00032 0.00000 -0.02796 -0.03079 -0.63499 D9 3.11509 -0.00043 0.00000 0.00392 0.00350 3.11859 D10 0.05426 -0.00045 0.00000 0.00525 0.00657 0.06083 D11 0.86768 -0.00060 0.00000 0.10511 0.10370 0.97138 D12 2.79410 0.00086 0.00000 -0.02004 -0.01968 2.77442 D13 -0.06138 -0.00068 0.00000 -0.10495 -0.10431 -0.16569 D14 -2.37485 -0.00063 0.00000 0.10459 0.10107 -2.27379 D15 -0.44843 0.00083 0.00000 -0.02055 -0.02231 -0.47075 D16 2.97927 -0.00071 0.00000 -0.10547 -0.10695 2.87233 D17 3.07428 0.00030 0.00000 0.04683 0.04735 3.12163 D18 0.93622 -0.00094 0.00000 0.02663 0.02738 0.96360 D19 -1.19725 -0.00002 0.00000 0.03045 0.03060 -1.16665 D20 -1.49794 0.00044 0.00000 0.03529 0.03588 -1.46206 D21 -0.12944 -0.00038 0.00000 0.06778 0.06782 -0.06161 D22 -2.26749 -0.00163 0.00000 0.04758 0.04785 -2.21964 D23 1.88222 -0.00071 0.00000 0.05139 0.05107 1.93329 D24 1.58152 -0.00024 0.00000 0.05624 0.05635 1.63788 D25 -0.18393 0.00035 0.00000 -0.00213 -0.00233 -0.18626 D26 2.93049 -0.00037 0.00000 0.01056 0.01006 2.94054 D27 3.02036 0.00108 0.00000 -0.02306 -0.02286 2.99750 D28 -0.14841 0.00036 0.00000 -0.01037 -0.01047 -0.15888 D29 -1.00049 0.00025 0.00000 -0.02633 -0.02642 -1.02691 D30 -3.11870 0.00064 0.00000 -0.02864 -0.02870 3.13578 D31 1.09839 0.00073 0.00000 -0.03577 -0.03598 1.06241 D32 3.13672 -0.00003 0.00000 -0.03049 -0.03007 3.10664 D33 1.01851 0.00035 0.00000 -0.03280 -0.03235 0.98615 D34 -1.04759 0.00045 0.00000 -0.03994 -0.03963 -1.08722 D35 0.96400 -0.00050 0.00000 -0.03046 -0.03075 0.93325 D36 -1.15421 -0.00011 0.00000 -0.03276 -0.03303 -1.18724 D37 3.06287 -0.00002 0.00000 -0.03990 -0.04030 3.02257 D38 0.53330 -0.00058 0.00000 -0.03857 -0.03850 0.49480 D39 -1.58492 -0.00020 0.00000 -0.04087 -0.04078 -1.62570 D40 2.63217 -0.00011 0.00000 -0.04801 -0.04805 2.58412 D41 -2.50650 0.00137 0.00000 0.04334 0.04569 -2.46081 D42 -0.57651 0.00118 0.00000 0.01158 0.01192 -0.56459 D43 1.54775 0.00080 0.00000 -0.01084 -0.01040 1.53735 D44 -0.45719 0.00032 0.00000 0.03087 0.03235 -0.42484 D45 1.47281 0.00013 0.00000 -0.00090 -0.00142 1.47139 D46 -2.68612 -0.00025 0.00000 -0.02331 -0.02374 -2.70986 D47 1.73485 0.00107 0.00000 0.04680 0.04885 1.78370 D48 -2.61834 0.00089 0.00000 0.01504 0.01508 -2.60326 D49 -0.49408 0.00051 0.00000 -0.00738 -0.00724 -0.50132 D50 2.55182 0.00092 0.00000 0.01068 0.01093 2.56275 D51 0.80101 0.00060 0.00000 0.01859 0.01850 0.81952 D52 3.02389 -0.00149 0.00000 0.04556 0.04547 3.06936 D53 -0.09120 -0.00077 0.00000 0.03317 0.03338 -0.05782 D54 -0.48332 0.00016 0.00000 -0.01370 -0.01374 -0.49706 D55 2.68477 0.00089 0.00000 -0.02610 -0.02583 2.65894 D56 0.97076 0.00009 0.00000 0.01848 0.02015 0.99091 D57 -2.14433 0.00082 0.00000 0.00609 0.00805 -2.13627 D58 1.13622 0.00003 0.00000 -0.01235 -0.01569 1.12053 D59 -1.97888 0.00076 0.00000 -0.02474 -0.02778 -2.00665 D60 2.46596 -0.00011 0.00000 0.00588 0.00575 2.47171 D61 -1.80825 -0.00033 0.00000 0.00296 0.00287 -1.80538 D62 0.33641 -0.00044 0.00000 0.00980 0.01004 0.34645 D63 -1.02960 0.00164 0.00000 -0.04594 -0.04516 -1.07476 D64 0.97937 0.00142 0.00000 -0.04885 -0.04804 0.93134 D65 3.12403 0.00131 0.00000 -0.04201 -0.04087 3.08316 D66 0.82556 0.00045 0.00000 -0.02640 -0.02867 0.79689 D67 2.83453 0.00023 0.00000 -0.02931 -0.03155 2.80298 D68 -1.30400 0.00012 0.00000 -0.02247 -0.02438 -1.32838 D69 0.46138 0.00068 0.00000 -0.05427 -0.05252 0.40886 D70 2.47036 0.00047 0.00000 -0.05718 -0.05540 2.41496 D71 -1.66817 0.00036 0.00000 -0.05034 -0.04823 -1.71640 D72 1.37011 0.00203 0.00000 -0.12998 -0.12847 1.24164 D73 -0.63086 0.00064 0.00000 -0.01658 -0.01659 -0.64745 D74 2.71058 -0.00030 0.00000 0.13799 0.13388 2.84446 D75 -0.81551 0.00214 0.00000 -0.14978 -0.14775 -0.96327 D76 -2.81649 0.00076 0.00000 -0.03638 -0.03587 -2.85236 D77 0.52496 -0.00018 0.00000 0.11819 0.11460 0.63955 D78 -2.80677 0.00218 0.00000 -0.12946 -0.12673 -2.93351 D79 1.47544 0.00079 0.00000 -0.01606 -0.01485 1.46059 D80 -1.46630 -0.00015 0.00000 0.13851 0.13561 -1.33069 D81 -0.48269 -0.00017 0.00000 0.14060 0.13954 -0.34316 D82 1.60553 -0.00001 0.00000 0.13033 0.12767 1.73320 D83 0.41738 -0.00057 0.00000 0.00812 0.00782 0.42520 D84 2.53652 -0.00026 0.00000 0.00866 0.00836 2.54489 D85 -1.66600 -0.00042 0.00000 0.01416 0.01401 -1.65199 D86 -1.72415 -0.00043 0.00000 0.01245 0.01243 -1.71172 D87 0.39499 -0.00012 0.00000 0.01298 0.01297 0.40797 D88 2.47566 -0.00028 0.00000 0.01849 0.01862 2.49428 D89 2.50873 -0.00020 0.00000 0.01724 0.01718 2.52591 D90 -1.65531 0.00011 0.00000 0.01778 0.01772 -1.63758 D91 0.42536 -0.00005 0.00000 0.02328 0.02337 0.44873 D92 2.15558 0.00014 0.00000 0.00237 0.00202 2.15761 D93 1.64880 0.00058 0.00000 -0.00032 -0.00044 1.64835 D94 0.64101 -0.00062 0.00000 0.02654 0.02892 0.66994 D95 -2.92549 -0.00082 0.00000 -0.04388 -0.04555 -2.97104 D96 3.00322 -0.00007 0.00000 0.07682 0.08029 3.08351 D97 -0.56328 -0.00027 0.00000 0.00640 0.00582 -0.55746 D98 -2.92182 -0.00103 0.00000 -0.07906 -0.07920 -3.00102 D99 -3.10937 -0.00091 0.00000 -0.07408 -0.07473 3.09909 D100 2.59431 0.00004 0.00000 0.04005 0.04173 2.63604 D101 2.29767 0.00024 0.00000 0.03316 0.03498 2.33266 D102 -0.98448 0.00005 0.00000 -0.02833 -0.03027 -1.01475 D103 -1.32402 0.00045 0.00000 -0.01294 -0.01600 -1.34002 D104 -1.16988 -0.00024 0.00000 -0.04571 -0.04772 -1.21760 D105 -1.50942 0.00016 0.00000 -0.03032 -0.03345 -1.54287 D106 2.56386 0.00152 0.00000 -0.10710 -0.10273 2.46113 D107 2.17525 0.00369 0.00000 -0.10076 -0.09521 2.08004 Item Value Threshold Converged? Maximum Force 0.005525 0.000450 NO RMS Force 0.001128 0.000300 NO Maximum Displacement 0.260995 0.001800 NO RMS Displacement 0.038687 0.001200 NO Predicted change in Energy= 7.030947D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.360989 1.297441 -1.175708 2 8 0 0.672927 5.541783 -0.143147 3 6 0 0.862266 4.416379 -0.482947 4 6 0 0.370441 2.189152 -0.854675 5 8 0 -0.107423 3.548218 -0.915900 6 6 0 4.391154 3.784641 -1.313370 7 6 0 3.470073 4.265122 -0.203632 8 6 0 4.210955 1.672664 -0.295435 9 6 0 4.629721 2.454735 -1.369505 10 1 0 4.793900 4.468761 -2.033439 11 1 0 5.111158 1.994132 -2.208700 12 1 0 4.325832 0.604128 -0.339666 13 1 0 3.355931 5.342521 -0.228030 14 6 0 4.109422 2.235456 1.104397 15 1 0 3.233903 1.829567 1.602614 16 1 0 4.974586 1.864938 1.650048 17 6 0 4.027853 3.776356 1.139909 18 1 0 3.398865 4.105891 1.954566 19 1 0 5.016571 4.196760 1.283285 20 6 0 2.153047 3.641408 -0.640353 21 1 0 2.239183 3.654380 -1.740575 22 6 0 1.682193 2.268554 -0.272148 23 1 0 2.278297 1.488654 0.146039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.488830 0.000000 3 C 3.421117 1.190734 0.000000 4 C 1.197163 3.440625 2.310977 0.000000 5 O 2.279866 2.276048 1.371660 1.441930 0.000000 6 C 5.365442 4.275766 3.679911 4.349956 4.522286 7 C 4.942580 3.075312 2.627080 3.786981 3.717493 8 C 4.671011 5.245084 4.333226 3.915234 4.748797 9 C 5.126799 5.166240 4.339096 4.298494 4.882827 10 H 6.112762 4.659077 4.226644 5.114010 5.110701 11 H 5.612205 6.045679 5.186385 4.934148 5.596438 12 H 4.811023 6.145142 5.152677 4.292163 5.352894 13 H 5.574608 2.691732 2.672281 4.387434 3.960747 14 C 5.105225 4.929266 4.221387 4.221385 4.856617 15 H 4.574437 4.835992 4.082379 3.790381 4.523398 16 H 6.064265 5.936245 5.288733 5.251373 5.936695 17 C 5.546985 4.002311 3.614448 4.458055 4.623734 18 H 5.641144 3.727321 3.531601 4.553799 4.565592 19 H 6.585655 4.765610 4.519519 5.494351 5.613585 20 C 3.478672 2.459551 1.513761 2.309257 2.279109 21 H 3.554593 2.926982 2.014491 2.534543 2.489563 22 C 2.435995 3.427723 2.308651 1.437476 2.292309 23 H 2.957940 4.369061 3.312453 2.265402 3.325836 6 7 8 9 10 6 C 0.000000 7 C 1.520122 0.000000 8 C 2.351406 2.697809 0.000000 9 C 1.352300 2.445720 1.393064 0.000000 10 H 1.071786 2.267638 3.343448 2.126985 0.000000 11 H 2.127427 3.445411 2.138760 1.071534 2.501032 12 H 3.326865 3.762142 1.075604 2.139547 4.245391 13 H 2.162554 1.083703 3.768747 3.356310 2.467937 14 C 2.885298 2.497849 1.512142 2.537516 3.911800 15 H 3.696553 3.041418 2.140523 3.342549 4.756029 16 H 3.578757 3.385347 2.098811 3.095883 4.514490 17 C 2.480047 1.534638 2.553284 2.899325 3.337123 18 H 3.430341 2.165235 3.412123 3.910341 4.240516 19 H 2.702518 2.146451 3.084223 3.197123 3.335299 20 C 2.341493 1.521283 2.868781 2.841438 3.098275 21 H 2.197828 2.061623 3.146985 2.700280 2.697326 22 C 3.274314 2.680950 2.598127 3.150679 4.198307 23 H 3.444647 3.041607 1.990960 2.959625 4.467597 11 12 13 14 15 11 H 0.000000 12 H 2.458076 0.000000 13 H 4.267972 4.837927 0.000000 14 C 3.469629 2.189380 3.463663 0.000000 15 H 4.251739 2.542924 3.963204 1.086048 0.000000 16 H 3.863326 2.443253 4.270925 1.087901 1.741689 17 C 3.945005 3.512971 2.185317 1.543466 2.152775 18 H 4.972350 4.287787 2.508948 2.173984 2.309271 19 H 4.129707 4.002261 2.520826 2.168325 2.980517 20 C 3.731441 3.746529 2.123847 2.974602 3.079271 21 H 3.350195 3.952302 2.526804 3.688496 3.936536 22 C 3.947575 3.124693 3.500374 2.790594 2.472902 23 H 3.718253 2.282695 4.019143 2.197540 1.775110 16 17 18 19 20 16 H 0.000000 17 C 2.193186 0.000000 18 H 2.756356 1.080687 0.000000 19 H 2.360863 1.083909 1.753809 0.000000 20 C 4.045104 2.588908 2.915718 3.494076 0.000000 21 H 4.709656 3.392847 3.899076 4.141472 1.103665 22 C 3.833745 3.125620 3.358724 4.153966 1.497333 23 H 3.110242 3.046688 3.372888 4.015634 2.295310 21 22 23 21 H 0.000000 22 C 2.094524 0.000000 23 H 2.872492 1.066989 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.659959 2.070424 0.013135 2 8 0 -1.758123 -2.322871 -0.174604 3 6 0 -1.552135 -1.166352 0.020024 4 6 0 -1.947330 1.109839 -0.038197 5 8 0 -2.519292 -0.201425 0.142385 6 6 0 1.825248 -0.554758 1.347041 7 6 0 1.070132 -1.168096 0.178972 8 6 0 1.958751 1.373408 0.007837 9 6 0 2.140384 0.756224 1.243443 10 1 0 2.056278 -1.131132 2.220621 11 1 0 2.506336 1.324743 2.074738 12 1 0 2.136528 2.429733 -0.089605 13 1 0 0.881130 -2.222248 0.344666 14 6 0 2.052433 0.599180 -1.287681 15 1 0 1.300775 0.955789 -1.985777 16 1 0 3.018924 0.842322 -1.723921 17 6 0 1.874131 -0.923033 -1.105023 18 1 0 1.367782 -1.352340 -1.957778 19 1 0 2.842310 -1.400905 -1.009487 20 6 0 -0.255884 -0.429509 0.281307 21 1 0 -0.353989 -0.270346 1.369020 22 6 0 -0.565678 0.885099 -0.365097 23 1 0 0.142607 1.563344 -0.785553 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3069017 0.6935383 0.5549909 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 800.5613392301 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 4.29D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\final project\Dielsalder_react_prod_ENDO_Qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999927 0.010162 0.005304 -0.003703 Ang= 1.38 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.520687333 A.U. after 15 cycles NFock= 15 Conv=0.63D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000776102 0.001092409 -0.000007216 2 8 -0.001162569 0.001977171 -0.000027917 3 6 0.003365973 0.000948841 -0.001583696 4 6 -0.004726763 -0.011807157 0.009419823 5 8 -0.000620542 -0.000136897 0.000567681 6 6 -0.000567516 0.001735993 0.001940916 7 6 0.000999531 0.004108570 0.000175300 8 6 0.001390593 -0.008354255 0.010302032 9 6 0.004364572 0.005732898 -0.003804975 10 1 -0.002879792 -0.000111070 -0.001903492 11 1 -0.000588676 0.000581464 -0.000773124 12 1 -0.002736297 0.000609988 -0.003644636 13 1 0.001846061 -0.001367159 0.001807864 14 6 -0.002229776 -0.000861375 0.001558720 15 1 0.002962950 -0.000564364 0.001365759 16 1 0.000535017 0.001351480 -0.000215476 17 6 0.000403121 -0.002089987 -0.002224216 18 1 -0.000393551 -0.001048851 0.000323041 19 1 -0.000711766 0.001143171 0.000141335 20 6 -0.006311166 0.004568656 0.007597253 21 1 0.003923545 -0.002476377 -0.008448797 22 6 0.026353320 0.003129358 -0.011678096 23 1 -0.023992371 0.001837493 -0.000888086 ------------------------------------------------------------------- Cartesian Forces: Max 0.026353320 RMS 0.005711550 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010615988 RMS 0.001704224 Search for a saddle point. Step number 75 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 74 75 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00123 0.00268 0.00460 0.00865 0.01118 Eigenvalues --- 0.01374 0.01544 0.01665 0.02004 0.02194 Eigenvalues --- 0.02681 0.02757 0.03046 0.03358 0.03529 Eigenvalues --- 0.03755 0.03942 0.03999 0.04248 0.04412 Eigenvalues --- 0.04458 0.04874 0.05123 0.06400 0.06649 Eigenvalues --- 0.07162 0.07784 0.08063 0.08151 0.09070 Eigenvalues --- 0.10974 0.12106 0.12510 0.12792 0.13533 Eigenvalues --- 0.14062 0.15170 0.16337 0.17458 0.18718 Eigenvalues --- 0.22228 0.22603 0.23967 0.24483 0.24875 Eigenvalues --- 0.26300 0.27296 0.28334 0.28910 0.29336 Eigenvalues --- 0.29677 0.30048 0.30680 0.31130 0.33453 Eigenvalues --- 0.34419 0.34869 0.35637 0.35699 0.43605 Eigenvalues --- 0.55900 0.85568 0.869421000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R17 D16 D13 D81 D74 1 0.29663 0.24801 0.24167 -0.23363 -0.21912 D82 D77 A59 A57 D80 1 -0.20600 -0.20347 0.20223 -0.19955 -0.19741 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00036 0.00483 0.00086 -0.00123 2 R2 0.00049 0.00403 0.00202 0.00268 3 R3 -0.01611 -0.03084 0.00354 0.00460 4 R4 0.00401 0.01266 0.00363 0.00865 5 R5 -0.00604 0.02424 0.00160 0.01118 6 R6 0.01622 -0.03069 0.00079 0.01374 7 R7 -0.00329 0.00866 0.00002 0.01544 8 R8 -0.01818 0.02330 0.00169 0.01665 9 R9 0.00039 0.00126 -0.00220 0.02004 10 R10 -0.04030 0.00443 0.00161 0.02194 11 R11 0.01516 -0.00499 0.00369 0.02681 12 R12 -0.08694 -0.00053 0.00487 0.02757 13 R13 -0.24305 0.03282 -0.00051 0.03046 14 R14 -0.00961 -0.03655 0.00040 0.03358 15 R15 0.00594 -0.00743 -0.00524 0.03529 16 R16 -0.04199 -0.02072 0.00093 0.03755 17 R17 -0.22529 0.29663 -0.00057 0.03942 18 R18 -0.16260 0.09041 -0.00068 0.03999 19 R19 0.00039 -0.00003 0.00258 0.04248 20 R20 -0.23904 0.05078 -0.00069 0.04412 21 R21 -0.16187 0.10813 -0.00151 0.04458 22 R22 0.00060 0.00388 0.00277 0.04874 23 R23 0.00057 0.00291 0.00102 0.05123 24 R24 -0.03476 -0.00944 -0.00169 0.06400 25 R25 0.00070 0.00042 0.00315 0.06649 26 R26 0.00065 0.00112 0.00290 0.07162 27 R27 0.00153 -0.00054 -0.00020 0.07784 28 R28 0.03836 0.00760 0.00037 0.08063 29 R29 0.01620 -0.01377 -0.00040 0.08151 30 A1 -0.00563 0.00937 0.00139 0.09070 31 A2 -0.00447 -0.03253 -0.00375 0.10974 32 A3 0.01095 0.02446 -0.00033 0.12106 33 A4 -0.01292 -0.01697 0.00183 0.12510 34 A5 -0.01353 0.01357 -0.00070 0.12792 35 A6 0.02768 0.00401 0.00095 0.13533 36 A7 -0.00710 0.00331 -0.00250 0.14062 37 A8 -0.01162 0.01870 0.00179 0.15170 38 A9 0.00508 -0.00670 0.00398 0.16337 39 A10 0.00665 -0.01375 0.00393 0.17458 40 A11 -0.01881 0.00333 0.00052 0.18718 41 A12 -0.00729 0.00400 0.00147 0.22228 42 A13 0.12390 -0.01716 -0.00144 0.22603 43 A14 0.08476 -0.02512 -0.00037 0.23967 44 A15 -0.00207 -0.00663 -0.00531 0.24483 45 A16 0.06396 0.01800 -0.00379 0.24875 46 A17 -0.14857 -0.00219 -0.00861 0.26300 47 A18 -0.08160 -0.03134 -0.00298 0.27296 48 A19 -0.01022 0.00956 -0.00937 0.28334 49 A20 0.05236 0.02743 -0.00399 0.28910 50 A21 0.12495 -0.03369 -0.00559 0.29336 51 A22 0.16388 -0.11255 0.00393 0.29677 52 A23 -0.04759 0.01929 -0.00081 0.30048 53 A24 -0.03662 -0.01631 -0.00032 0.30680 54 A25 -0.08239 -0.08573 -0.00037 0.31130 55 A26 -0.12181 0.00318 -0.00350 0.33453 56 A27 -0.02181 0.00714 0.00151 0.34419 57 A28 0.01129 -0.00991 -0.00248 0.34869 58 A29 0.01055 0.00231 0.00078 0.35637 59 A30 0.02348 -0.01095 0.00179 0.35699 60 A31 0.00152 -0.00191 0.00559 0.43605 61 A32 -0.04078 0.00887 0.00318 0.55900 62 A33 -0.00615 0.00640 0.00237 0.85568 63 A34 0.00536 0.00588 0.00097 0.86942 64 A35 0.01890 -0.00879 0.000001000.00000 65 A36 0.01220 0.01492 0.000001000.00000 66 A37 -0.01551 -0.01146 0.000001000.00000 67 A38 0.00839 0.00401 0.000001000.00000 68 A39 -0.00461 -0.00377 0.000001000.00000 69 A40 -0.00234 -0.00060 0.000001000.00000 70 A41 0.00195 -0.00310 0.000001000.00000 71 A42 0.09832 -0.03711 0.000001000.00000 72 A43 -0.07571 0.02812 0.000001000.00000 73 A44 0.00849 0.00417 0.000001000.00000 74 A45 -0.11308 0.02238 0.000001000.00000 75 A46 0.02857 -0.00808 0.000001000.00000 76 A47 -0.06723 0.03228 0.000001000.00000 77 A48 -0.00118 0.01295 0.000001000.00000 78 A49 0.05917 -0.01404 0.000001000.00000 79 A50 0.06287 -0.03374 0.000001000.00000 80 A51 -0.10303 0.07433 0.000001000.00000 81 A52 -0.02902 0.02891 0.000001000.00000 82 A53 0.01399 -0.02027 0.000001000.00000 83 A54 -0.00138 -0.03186 0.000001000.00000 84 A55 0.02809 -0.10196 0.000001000.00000 85 A56 -0.01503 0.00864 0.000001000.00000 86 A57 -0.05419 -0.19955 0.000001000.00000 87 A58 -0.06057 0.15637 0.000001000.00000 88 A59 -0.04736 0.20223 0.000001000.00000 89 D1 0.01034 -0.02159 0.000001000.00000 90 D2 -0.00214 -0.03946 0.000001000.00000 91 D3 -0.16055 0.09602 0.000001000.00000 92 D4 -0.01011 0.06427 0.000001000.00000 93 D5 -0.00893 0.05132 0.000001000.00000 94 D6 -0.14714 0.11762 0.000001000.00000 95 D7 0.00329 0.08587 0.000001000.00000 96 D8 0.00447 0.07293 0.000001000.00000 97 D9 0.01085 0.00096 0.000001000.00000 98 D10 -0.00083 -0.00610 0.000001000.00000 99 D11 0.12650 0.00605 0.000001000.00000 100 D12 -0.00056 0.04213 0.000001000.00000 101 D13 0.05363 0.24167 0.000001000.00000 102 D14 0.14160 0.01239 0.000001000.00000 103 D15 0.01454 0.04847 0.000001000.00000 104 D16 0.06873 0.24801 0.000001000.00000 105 D17 -0.02271 -0.06752 0.000001000.00000 106 D18 -0.00263 -0.06411 0.000001000.00000 107 D19 0.10621 -0.05451 0.000001000.00000 108 D20 0.06781 -0.02625 0.000001000.00000 109 D21 -0.01939 -0.11428 0.000001000.00000 110 D22 0.00069 -0.11088 0.000001000.00000 111 D23 0.10953 -0.10128 0.000001000.00000 112 D24 0.07113 -0.07302 0.000001000.00000 113 D25 -0.00115 -0.00141 0.000001000.00000 114 D26 0.00087 -0.03758 0.000001000.00000 115 D27 -0.00447 0.04574 0.000001000.00000 116 D28 -0.00244 0.00958 0.000001000.00000 117 D29 -0.02699 0.03117 0.000001000.00000 118 D30 -0.01951 0.03334 0.000001000.00000 119 D31 -0.01781 0.04150 0.000001000.00000 120 D32 0.00334 0.02856 0.000001000.00000 121 D33 0.01083 0.03073 0.000001000.00000 122 D34 0.01252 0.03890 0.000001000.00000 123 D35 0.03900 0.01122 0.000001000.00000 124 D36 0.04648 0.01338 0.000001000.00000 125 D37 0.04818 0.02155 0.000001000.00000 126 D38 0.07789 -0.01300 0.000001000.00000 127 D39 0.08537 -0.01084 0.000001000.00000 128 D40 0.08707 -0.00267 0.000001000.00000 129 D41 0.08856 0.02077 0.000001000.00000 130 D42 -0.03970 0.05479 0.000001000.00000 131 D43 -0.10740 0.07745 0.000001000.00000 132 D44 0.14845 0.02334 0.000001000.00000 133 D45 0.02019 0.05736 0.000001000.00000 134 D46 -0.04751 0.08002 0.000001000.00000 135 D47 0.08608 0.02791 0.000001000.00000 136 D48 -0.04218 0.06193 0.000001000.00000 137 D49 -0.10988 0.08459 0.000001000.00000 138 D50 -0.00978 0.04970 0.000001000.00000 139 D51 -0.10594 0.07098 0.000001000.00000 140 D52 0.00868 -0.07306 0.000001000.00000 141 D53 0.00669 -0.03771 0.000001000.00000 142 D54 -0.01782 0.08600 0.000001000.00000 143 D55 -0.01982 0.12134 0.000001000.00000 144 D56 -0.03319 -0.03228 0.000001000.00000 145 D57 -0.03518 0.00306 0.000001000.00000 146 D58 -0.04143 0.03485 0.000001000.00000 147 D59 -0.04342 0.07020 0.000001000.00000 148 D60 -0.00160 -0.10429 0.000001000.00000 149 D61 0.00362 -0.10322 0.000001000.00000 150 D62 0.00254 -0.11001 0.000001000.00000 151 D63 -0.01990 0.04494 0.000001000.00000 152 D64 -0.01467 0.04601 0.000001000.00000 153 D65 -0.01576 0.03922 0.000001000.00000 154 D66 -0.09409 -0.01016 0.000001000.00000 155 D67 -0.08887 -0.00910 0.000001000.00000 156 D68 -0.08995 -0.01589 0.000001000.00000 157 D69 -0.12785 0.02478 0.000001000.00000 158 D70 -0.12263 0.02584 0.000001000.00000 159 D71 -0.12371 0.01905 0.000001000.00000 160 D72 -0.10426 0.07512 0.000001000.00000 161 D73 0.00893 0.03725 0.000001000.00000 162 D74 0.07380 -0.21912 0.000001000.00000 163 D75 -0.14557 0.09077 0.000001000.00000 164 D76 -0.03238 0.05290 0.000001000.00000 165 D77 0.03248 -0.20347 0.000001000.00000 166 D78 -0.07017 0.09682 0.000001000.00000 167 D79 0.04302 0.05895 0.000001000.00000 168 D80 0.10788 -0.19741 0.000001000.00000 169 D81 0.05870 -0.23363 0.000001000.00000 170 D82 0.06160 -0.20600 0.000001000.00000 171 D83 0.02156 0.05720 0.000001000.00000 172 D84 0.00739 0.05031 0.000001000.00000 173 D85 0.00540 0.04370 0.000001000.00000 174 D86 0.01509 0.06097 0.000001000.00000 175 D87 0.00092 0.05409 0.000001000.00000 176 D88 -0.00107 0.04747 0.000001000.00000 177 D89 0.00824 0.05460 0.000001000.00000 178 D90 -0.00593 0.04772 0.000001000.00000 179 D91 -0.00792 0.04110 0.000001000.00000 180 D92 0.03888 -0.02186 0.000001000.00000 181 D93 0.06484 -0.02290 0.000001000.00000 182 D94 -0.02210 -0.07507 0.000001000.00000 183 D95 -0.13862 0.00006 0.000001000.00000 184 D96 0.17836 -0.13855 0.000001000.00000 185 D97 0.06183 -0.06342 0.000001000.00000 186 D98 -0.16958 0.05916 0.000001000.00000 187 D99 -0.17792 0.06943 0.000001000.00000 188 D100 0.07930 -0.09121 0.000001000.00000 189 D101 0.08795 -0.09361 0.000001000.00000 190 D102 -0.01649 0.02921 0.000001000.00000 191 D103 -0.02855 0.02839 0.000001000.00000 192 D104 -0.00799 0.04707 0.000001000.00000 193 D105 -0.02004 0.04626 0.000001000.00000 194 D106 -0.15300 0.11272 0.000001000.00000 195 D107 -0.18039 0.14657 0.000001000.00000 RFO step: Lambda0=4.426830851D-04 Lambda=-6.93308098D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.536 Iteration 1 RMS(Cart)= 0.01926617 RMS(Int)= 0.00131754 Iteration 2 RMS(Cart)= 0.00079807 RMS(Int)= 0.00071935 Iteration 3 RMS(Cart)= 0.00000207 RMS(Int)= 0.00071935 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00071935 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26231 -0.00129 0.00000 -0.00068 -0.00068 2.26163 R2 2.25016 0.00205 0.00000 0.00115 0.00115 2.25131 R3 2.59206 0.00195 0.00000 0.00429 0.00410 2.59616 R4 2.86059 -0.00085 0.00000 -0.00606 -0.00586 2.85473 R5 2.72485 0.00187 0.00000 -0.00150 -0.00158 2.72327 R6 2.71644 -0.00009 0.00000 0.00842 0.00860 2.72503 R7 2.87261 -0.00258 0.00000 -0.01598 -0.01617 2.85645 R8 2.55548 0.00003 0.00000 -0.00817 -0.00854 2.54694 R9 2.02538 0.00013 0.00000 -0.00006 -0.00006 2.02532 R10 2.04790 -0.00223 0.00000 -0.00357 -0.00386 2.04405 R11 2.90005 0.00035 0.00000 0.00515 0.00498 2.90502 R12 2.87481 -0.00001 0.00000 0.00612 0.00638 2.88119 R13 3.89590 0.00164 0.00000 -0.00675 -0.00665 3.88925 R14 2.63251 0.00839 0.00000 0.02717 0.02707 2.65958 R15 2.03260 -0.00115 0.00000 -0.00064 -0.00266 2.02994 R16 2.85753 0.00135 0.00000 0.00086 0.00037 2.85791 R17 4.90975 -0.00553 0.00000 -0.10840 -0.11184 4.79791 R18 3.76237 0.00539 0.00000 0.06824 0.06994 3.83231 R19 2.02491 0.00009 0.00000 -0.00024 -0.00024 2.02466 R20 4.31367 0.00280 0.00000 0.04974 0.05186 4.36553 R21 4.77497 0.00119 0.00000 -0.02334 -0.02311 4.75186 R22 2.05233 -0.00155 0.00000 -0.00379 -0.00379 2.04854 R23 2.05583 -0.00014 0.00000 -0.00130 -0.00130 2.05454 R24 2.91673 0.00065 0.00000 0.00456 0.00383 2.92056 R25 2.04220 0.00015 0.00000 -0.00027 -0.00027 2.04193 R26 2.04829 -0.00019 0.00000 -0.00043 -0.00043 2.04786 R27 2.08563 0.00526 0.00000 0.00742 0.00721 2.09283 R28 2.82955 0.00368 0.00000 -0.00370 -0.00297 2.82658 R29 2.01632 -0.01062 0.00000 0.00411 0.00755 2.02387 A1 2.18446 -0.00056 0.00000 -0.00362 -0.00380 2.18066 A2 2.27723 0.00135 0.00000 0.00578 0.00558 2.28281 A3 1.81931 -0.00074 0.00000 -0.00228 -0.00189 1.81742 A4 2.08080 0.00028 0.00000 0.00370 0.00356 2.08436 A5 2.35653 0.00081 0.00000 -0.00611 -0.00627 2.35026 A6 1.84166 -0.00109 0.00000 0.00230 0.00264 1.84430 A7 1.92716 0.00146 0.00000 -0.00012 -0.00021 1.92694 A8 2.03537 0.00020 0.00000 -0.00583 -0.00629 2.02908 A9 2.11344 -0.00052 0.00000 0.00163 0.00184 2.11528 A10 2.13359 0.00029 0.00000 0.00459 0.00479 2.13838 A11 1.94081 -0.00070 0.00000 0.00206 0.00191 1.94271 A12 1.89466 0.00146 0.00000 0.00048 0.00066 1.89532 A13 1.75728 -0.00048 0.00000 -0.00084 -0.00086 1.75643 A14 1.29105 -0.00206 0.00000 -0.00397 -0.00383 1.28722 A15 1.95479 -0.00007 0.00000 0.00547 0.00531 1.96011 A16 1.88595 0.00083 0.00000 -0.00727 -0.00695 1.87900 A17 2.02129 -0.00110 0.00000 -0.00038 -0.00058 2.02071 A18 2.45802 -0.00014 0.00000 0.00397 0.00383 2.46185 A19 2.08737 0.00085 0.00000 -0.00174 -0.00174 2.08563 A20 2.12350 -0.00122 0.00000 -0.01165 -0.01148 2.11202 A21 1.74237 -0.00054 0.00000 0.00184 0.00239 1.74476 A22 2.11140 -0.00184 0.00000 0.03816 0.03725 2.14865 A23 1.99871 0.00094 0.00000 -0.00227 -0.00325 1.99546 A24 1.90940 -0.00189 0.00000 0.00869 0.00748 1.91687 A25 1.41111 0.00087 0.00000 0.02742 0.02818 1.43929 A26 1.33250 0.00159 0.00000 0.00266 0.00244 1.33493 A27 2.05677 -0.00027 0.00000 0.00260 0.00241 2.05918 A28 2.13472 -0.00069 0.00000 -0.00181 -0.00172 2.13301 A29 2.09160 0.00095 0.00000 -0.00076 -0.00067 2.09093 A30 1.91740 0.00047 0.00000 0.00720 0.00725 1.92465 A31 1.85892 0.00089 0.00000 0.00191 0.00193 1.86085 A32 1.97840 -0.00078 0.00000 -0.00491 -0.00502 1.97338 A33 1.85847 -0.00058 0.00000 -0.00609 -0.00611 1.85236 A34 1.89647 0.00000 0.00000 -0.00086 -0.00094 1.89553 A35 1.95035 0.00003 0.00000 0.00283 0.00300 1.95334 A36 1.89339 0.00134 0.00000 -0.00055 -0.00085 1.89254 A37 1.92976 0.00088 0.00000 0.00637 0.00646 1.93621 A38 1.90056 -0.00168 0.00000 -0.00637 -0.00628 1.89428 A39 1.93107 -0.00180 0.00000 -0.00149 -0.00164 1.92943 A40 1.91990 0.00105 0.00000 -0.00014 0.00018 1.92008 A41 1.88907 0.00021 0.00000 0.00207 0.00203 1.89110 A42 2.09262 0.00023 0.00000 0.00982 0.00965 2.10227 A43 1.73573 0.00038 0.00000 -0.00354 -0.00340 1.73233 A44 1.74739 0.00054 0.00000 0.00795 0.00796 1.75536 A45 1.78625 -0.00132 0.00000 -0.01138 -0.01129 1.77496 A46 2.18653 -0.00024 0.00000 -0.00095 -0.00104 2.18549 A47 3.48313 0.00092 0.00000 0.00442 0.00456 3.48769 A48 1.89496 0.00079 0.00000 -0.00501 -0.00530 1.88965 A49 0.80502 -0.00014 0.00000 0.00661 0.00663 0.81165 A50 0.98317 -0.00040 0.00000 0.00710 0.00716 0.99033 A51 2.62981 -0.00023 0.00000 -0.00081 0.00079 2.63060 A52 1.81105 0.00067 0.00000 -0.00294 -0.00303 1.80802 A53 2.25012 -0.00444 0.00000 -0.05358 -0.05432 2.19581 A54 1.47266 0.00071 0.00000 0.01670 0.01654 1.48919 A55 0.78428 0.00344 0.00000 0.09156 0.09200 0.87629 A56 4.06118 -0.00377 0.00000 -0.05652 -0.05735 4.00383 A57 2.94011 0.00260 0.00000 0.13174 0.13125 3.07136 A58 1.96910 -0.00211 0.00000 -0.12251 -0.12163 1.84747 A59 2.34754 -0.00249 0.00000 -0.13404 -0.13383 2.21371 D1 -2.83521 0.00085 0.00000 0.00382 0.00399 -2.83122 D2 0.37121 0.00015 0.00000 0.00541 0.00518 0.37639 D3 0.11185 -0.00002 0.00000 -0.01555 -0.01555 0.09629 D4 -1.81195 0.00125 0.00000 -0.00313 -0.00320 -1.81515 D5 2.57628 0.00046 0.00000 0.00188 0.00211 2.57839 D6 -3.09942 0.00062 0.00000 -0.01778 -0.01737 -3.11679 D7 1.25997 0.00189 0.00000 -0.00537 -0.00501 1.25496 D8 -0.63499 0.00110 0.00000 -0.00035 0.00029 -0.63470 D9 3.11859 -0.00057 0.00000 -0.01302 -0.01281 3.10578 D10 0.06083 -0.00062 0.00000 -0.01148 -0.01167 0.04917 D11 0.97138 -0.00120 0.00000 -0.01556 -0.01615 0.95522 D12 2.77442 0.00143 0.00000 0.01424 0.01438 2.78879 D13 -0.16569 -0.00117 0.00000 -0.11749 -0.11687 -0.28256 D14 -2.27379 -0.00121 0.00000 -0.01662 -0.01671 -2.29050 D15 -0.47075 0.00142 0.00000 0.01319 0.01382 -0.45692 D16 2.87233 -0.00118 0.00000 -0.11855 -0.11742 2.75491 D17 3.12163 -0.00017 0.00000 0.02029 0.02028 -3.14128 D18 0.96360 -0.00061 0.00000 0.01171 0.01184 0.97544 D19 -1.16665 0.00026 0.00000 0.01237 0.01266 -1.15399 D20 -1.46206 -0.00002 0.00000 0.00826 0.00852 -1.45355 D21 -0.06161 -0.00101 0.00000 0.03061 0.03050 -0.03111 D22 -2.21964 -0.00146 0.00000 0.02202 0.02206 -2.19758 D23 1.93329 -0.00059 0.00000 0.02268 0.02288 1.95617 D24 1.63788 -0.00087 0.00000 0.01857 0.01874 1.65662 D25 -0.18626 0.00060 0.00000 0.00480 0.00502 -0.18124 D26 2.94054 -0.00035 0.00000 0.00682 0.00675 2.94730 D27 2.99750 0.00147 0.00000 -0.00556 -0.00527 2.99224 D28 -0.15888 0.00052 0.00000 -0.00354 -0.00353 -0.16241 D29 -1.02691 -0.00034 0.00000 -0.01257 -0.01306 -1.03997 D30 3.13578 0.00048 0.00000 -0.01434 -0.01451 3.12127 D31 1.06241 0.00074 0.00000 -0.01675 -0.01695 1.04546 D32 3.10664 -0.00042 0.00000 -0.01914 -0.01952 3.08713 D33 0.98615 0.00040 0.00000 -0.02092 -0.02097 0.96519 D34 -1.08722 0.00066 0.00000 -0.02333 -0.02341 -1.11063 D35 0.93325 -0.00059 0.00000 -0.01351 -0.01402 0.91923 D36 -1.18724 0.00022 0.00000 -0.01528 -0.01547 -1.20271 D37 3.02257 0.00048 0.00000 -0.01769 -0.01791 3.00466 D38 0.49480 -0.00192 0.00000 -0.01728 -0.01739 0.47741 D39 -1.62570 -0.00110 0.00000 -0.01905 -0.01884 -1.64453 D40 2.58412 -0.00084 0.00000 -0.02146 -0.02128 2.56284 D41 -2.46081 0.00165 0.00000 0.00503 0.00480 -2.45601 D42 -0.56459 0.00130 0.00000 -0.00290 -0.00307 -0.56766 D43 1.53735 0.00065 0.00000 -0.02240 -0.02275 1.51460 D44 -0.42484 0.00095 0.00000 0.00421 0.00395 -0.42089 D45 1.47139 0.00061 0.00000 -0.00371 -0.00392 1.46747 D46 -2.70986 -0.00005 0.00000 -0.02321 -0.02360 -2.73346 D47 1.78370 0.00071 0.00000 0.00516 0.00482 1.78852 D48 -2.60326 0.00036 0.00000 -0.00276 -0.00305 -2.60631 D49 -0.50132 -0.00029 0.00000 -0.02226 -0.02273 -0.52405 D50 2.56275 0.00090 0.00000 -0.00384 -0.00400 2.55874 D51 0.81952 0.00104 0.00000 0.00047 -0.00014 0.81938 D52 3.06936 -0.00207 0.00000 0.02079 0.02044 3.08980 D53 -0.05782 -0.00114 0.00000 0.01882 0.01876 -0.03906 D54 -0.49706 -0.00028 0.00000 -0.02272 -0.02297 -0.52004 D55 2.65894 0.00066 0.00000 -0.02468 -0.02465 2.63429 D56 0.99091 0.00028 0.00000 0.00936 0.01013 1.00103 D57 -2.13627 0.00121 0.00000 0.00739 0.00845 -2.12783 D58 1.12053 -0.00012 0.00000 -0.00186 -0.00325 1.11728 D59 -2.00665 0.00082 0.00000 -0.00383 -0.00492 -2.01158 D60 2.47171 -0.00004 0.00000 0.02230 0.02203 2.49374 D61 -1.80538 -0.00001 0.00000 0.01974 0.01950 -1.78588 D62 0.34645 0.00016 0.00000 0.02154 0.02144 0.36789 D63 -1.07476 0.00169 0.00000 -0.01889 -0.01881 -1.09357 D64 0.93134 0.00172 0.00000 -0.02145 -0.02135 0.90999 D65 3.08316 0.00189 0.00000 -0.01964 -0.01941 3.06376 D66 0.79689 -0.00004 0.00000 0.00245 0.00154 0.79843 D67 2.80298 -0.00002 0.00000 -0.00010 -0.00100 2.80199 D68 -1.32838 0.00015 0.00000 0.00170 0.00095 -1.32743 D69 0.40886 0.00129 0.00000 -0.02347 -0.02225 0.38661 D70 2.41496 0.00132 0.00000 -0.02602 -0.02479 2.39017 D71 -1.71640 0.00149 0.00000 -0.02422 -0.02285 -1.73925 D72 1.24164 0.00334 0.00000 0.01618 0.01586 1.25749 D73 -0.64745 0.00074 0.00000 -0.00801 -0.00882 -0.65627 D74 2.84446 -0.00040 0.00000 0.05655 0.05536 2.89981 D75 -0.96327 0.00356 0.00000 0.01305 0.01294 -0.95033 D76 -2.85236 0.00096 0.00000 -0.01115 -0.01173 -2.86409 D77 0.63955 -0.00019 0.00000 0.05341 0.05244 0.69199 D78 -2.93351 0.00224 0.00000 0.00707 0.00729 -2.92622 D79 1.46059 -0.00036 0.00000 -0.01713 -0.01738 1.44320 D80 -1.33069 -0.00151 0.00000 0.04743 0.04679 -1.28390 D81 -0.34316 -0.00011 0.00000 0.05791 0.05777 -0.28538 D82 1.73320 -0.00076 0.00000 0.04786 0.04812 1.78132 D83 0.42520 -0.00129 0.00000 -0.01127 -0.01119 0.41401 D84 2.54489 -0.00046 0.00000 -0.00467 -0.00478 2.54011 D85 -1.65199 -0.00066 0.00000 -0.00313 -0.00318 -1.65517 D86 -1.71172 -0.00137 0.00000 -0.01655 -0.01640 -1.72812 D87 0.40797 -0.00054 0.00000 -0.00995 -0.00999 0.39798 D88 2.49428 -0.00074 0.00000 -0.00841 -0.00839 2.48589 D89 2.52591 -0.00067 0.00000 -0.01021 -0.01008 2.51583 D90 -1.63758 0.00016 0.00000 -0.00361 -0.00367 -1.64125 D91 0.44873 -0.00004 0.00000 -0.00207 -0.00207 0.44666 D92 2.15761 -0.00007 0.00000 0.00536 0.00531 2.16292 D93 1.64835 0.00064 0.00000 0.00513 0.00527 1.65362 D94 0.66994 -0.00058 0.00000 -0.00763 -0.00855 0.66139 D95 -2.97104 -0.00043 0.00000 -0.00367 -0.00280 -2.97384 D96 3.08351 0.00021 0.00000 0.01733 0.01641 3.09992 D97 -0.55746 0.00037 0.00000 0.02129 0.02216 -0.53530 D98 -3.00102 -0.00056 0.00000 -0.02260 -0.02199 -3.02301 D99 3.09909 -0.00048 0.00000 -0.02092 -0.02012 3.07897 D100 2.63604 -0.00034 0.00000 0.00457 0.00368 2.63972 D101 2.33266 0.00028 0.00000 0.00489 0.00421 2.33687 D102 -1.01475 -0.00022 0.00000 -0.00402 -0.00438 -1.01913 D103 -1.34002 -0.00026 0.00000 0.00299 0.00251 -1.33751 D104 -1.21760 -0.00058 0.00000 -0.01594 -0.01639 -1.23399 D105 -1.54287 -0.00061 0.00000 -0.00893 -0.00951 -1.55238 D106 2.46113 0.00247 0.00000 0.03490 0.03508 2.49622 D107 2.08004 0.00377 0.00000 0.06489 0.05996 2.14000 Item Value Threshold Converged? Maximum Force 0.010616 0.000450 NO RMS Force 0.001704 0.000300 NO Maximum Displacement 0.115728 0.001800 NO RMS Displacement 0.019347 0.001200 NO Predicted change in Energy=-2.813871D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.332822 1.281773 -1.199460 2 8 0 0.656069 5.529089 -0.135805 3 6 0 0.862598 4.408364 -0.483109 4 6 0 0.389178 2.179918 -0.876377 5 8 0 -0.096835 3.535296 -0.935491 6 6 0 4.388698 3.794109 -1.312788 7 6 0 3.478788 4.270909 -0.203934 8 6 0 4.173163 1.674166 -0.294636 9 6 0 4.609608 2.465930 -1.373232 10 1 0 4.804744 4.480309 -2.023206 11 1 0 5.089993 2.004472 -2.212397 12 1 0 4.293500 0.607641 -0.338694 13 1 0 3.356989 5.345375 -0.230056 14 6 0 4.106678 2.236325 1.107763 15 1 0 3.240727 1.844328 1.628926 16 1 0 4.976229 1.854797 1.637245 17 6 0 4.043815 3.780226 1.138890 18 1 0 3.431174 4.118335 1.962256 19 1 0 5.039430 4.189487 1.263863 20 6 0 2.157249 3.645011 -0.635643 21 1 0 2.248166 3.667222 -1.739160 22 6 0 1.703374 2.262672 -0.288604 23 1 0 2.219355 1.465884 0.207279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.488760 0.000000 3 C 3.423121 1.191343 0.000000 4 C 1.196801 3.440439 2.311872 0.000000 5 O 2.281170 2.276306 1.373830 1.441095 0.000000 6 C 5.349526 4.281117 3.674107 4.335000 4.508808 7 C 4.945137 3.091181 2.634631 3.790793 3.723088 8 C 4.612654 5.220690 4.297813 3.861702 4.701849 9 C 5.085277 5.152148 4.313404 4.259189 4.846212 10 H 6.107682 4.676935 4.232918 5.109230 5.108978 11 H 5.563745 6.032813 5.161395 4.890131 5.556716 12 H 4.753760 6.123129 5.122249 4.243216 5.310591 13 H 5.573806 2.708801 2.676567 4.386997 3.962692 14 C 5.093488 4.929042 4.215766 4.214238 4.850952 15 H 4.592003 4.834480 4.085397 3.810577 4.535960 16 H 6.046592 5.942046 5.285694 5.240709 5.931191 17 C 5.555637 4.019974 3.625683 4.469749 4.637675 18 H 5.675403 3.754103 3.558301 4.590102 4.602577 19 H 6.586642 4.792437 4.532741 5.499439 5.625508 20 C 3.478972 2.460310 1.510661 2.308793 2.276586 21 H 3.555720 2.927809 2.011655 2.532252 2.482402 22 C 2.436785 3.433609 2.312732 1.442025 2.297561 23 H 2.920004 4.367059 3.312946 2.243592 3.309552 6 7 8 9 10 6 C 0.000000 7 C 1.511566 0.000000 8 C 2.361619 2.689509 0.000000 9 C 1.347781 2.429806 1.407389 0.000000 10 H 1.071755 2.260920 3.355784 2.125621 0.000000 11 H 2.122242 3.430254 2.151159 1.071406 2.499386 12 H 3.333392 3.755190 1.074196 2.150217 4.253999 13 H 2.154799 1.081662 3.761394 3.341722 2.461650 14 C 2.892282 2.500865 1.512338 2.541849 3.914809 15 H 3.711221 3.050303 2.144407 3.357556 4.767873 16 H 3.578941 3.386720 2.099931 3.093682 4.507952 17 C 2.475856 1.537271 2.550925 2.891065 3.326858 18 H 3.427519 2.172079 3.408529 3.904437 4.231032 19 H 2.686802 2.143982 3.083209 3.179570 3.308244 20 C 2.336690 1.524659 2.839793 2.819279 3.103592 21 H 2.186269 2.058103 3.124825 2.674586 2.697756 22 C 3.256565 2.681842 2.538943 3.108686 4.188706 23 H 3.526654 3.102166 2.027970 3.035032 4.554785 11 12 13 14 15 11 H 0.000000 12 H 2.469068 0.000000 13 H 4.253776 4.830629 0.000000 14 C 3.470464 2.186265 3.466696 0.000000 15 H 4.266285 2.551324 3.965685 1.084041 0.000000 16 H 3.854230 2.434307 4.277019 1.087214 1.735553 17 C 3.934325 3.508688 2.189848 1.545494 2.152391 18 H 4.964657 4.285201 2.513436 2.174494 2.306184 19 H 4.106242 3.994273 2.529521 2.170076 2.977981 20 C 3.711941 3.725233 2.120168 2.970544 3.089443 21 H 3.326360 3.937732 2.514573 3.688699 3.956276 22 C 3.903438 3.074149 3.498703 2.779641 2.493068 23 H 3.792818 2.310139 4.066439 2.228551 1.790950 16 17 18 19 20 16 H 0.000000 17 C 2.196596 0.000000 18 H 2.759789 1.080545 0.000000 19 H 2.365203 1.083680 1.754794 0.000000 20 C 4.039497 2.593526 2.931893 3.494501 0.000000 21 H 4.703969 3.394156 3.911967 4.133045 1.107479 22 C 3.819272 3.133428 3.390449 4.153557 1.495761 23 H 3.129921 3.090749 3.403519 4.060444 2.337300 21 22 23 21 H 0.000000 22 C 2.091332 0.000000 23 H 2.938595 1.070985 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.653127 2.064550 0.010849 2 8 0 -1.754466 -2.328779 -0.189240 3 6 0 -1.543389 -1.173697 0.012084 4 6 0 -1.941918 1.103082 -0.034916 5 8 0 -2.511786 -0.208294 0.144797 6 6 0 1.818334 -0.546202 1.355261 7 6 0 1.085324 -1.167604 0.188476 8 6 0 1.909277 1.385629 -0.000102 9 6 0 2.105351 0.766320 1.248400 10 1 0 2.063967 -1.120663 2.226076 11 1 0 2.461416 1.342506 2.078544 12 1 0 2.084421 2.440685 -0.100487 13 1 0 0.896208 -2.219025 0.358013 14 6 0 2.050865 0.605193 -1.287751 15 1 0 1.312576 0.934772 -2.009868 16 1 0 3.019865 0.867351 -1.705297 17 6 0 1.901193 -0.920369 -1.090756 18 1 0 1.419815 -1.368095 -1.948308 19 1 0 2.876926 -1.376276 -0.970522 20 6 0 -0.250497 -0.437681 0.274390 21 1 0 -0.351998 -0.282940 1.366297 22 6 0 -0.553720 0.883621 -0.357685 23 1 0 0.086919 1.572110 -0.870102 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3038416 0.6981954 0.5576059 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 801.0831621371 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 4.30D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\final project\Dielsalder_react_prod_ENDO_Qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000525 0.001676 -0.002429 Ang= 0.34 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.524009721 A.U. after 14 cycles NFock= 14 Conv=0.89D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001337511 0.002305687 0.000534378 2 8 -0.000669568 0.000291093 -0.000793443 3 6 0.002053632 0.002912052 -0.000070238 4 6 -0.005936539 -0.010738483 0.006747137 5 8 -0.000859431 -0.001779740 0.000524799 6 6 0.002662998 0.000066993 0.000671679 7 6 -0.003179902 0.003702791 0.003300310 8 6 -0.000891171 -0.002889846 0.002223668 9 6 0.004487380 0.000904974 0.000127733 10 1 -0.003091763 -0.000392173 -0.002201583 11 1 -0.000196837 -0.000071421 -0.000400712 12 1 -0.003463615 -0.000333947 -0.004534594 13 1 0.002212389 0.000251692 0.002636817 14 6 -0.001715410 0.001249099 0.000927433 15 1 0.001611842 -0.001341958 0.001018661 16 1 0.001291181 0.001902574 -0.000220527 17 6 0.000323663 -0.002266582 -0.002689120 18 1 -0.000579071 -0.000529319 0.000149766 19 1 -0.000654398 0.001037438 0.000665579 20 6 -0.002882337 0.004304622 0.007344667 21 1 0.002884980 -0.003614335 -0.005319516 22 6 0.027396967 -0.005225856 -0.010702853 23 1 -0.022142502 0.010254644 0.000059959 ------------------------------------------------------------------- Cartesian Forces: Max 0.027396967 RMS 0.005394245 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014586783 RMS 0.001655388 Search for a saddle point. Step number 76 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 75 76 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00859 0.00249 0.00524 0.01038 0.01105 Eigenvalues --- 0.01375 0.01546 0.01643 0.01984 0.02186 Eigenvalues --- 0.02556 0.02717 0.03064 0.03344 0.03436 Eigenvalues --- 0.03745 0.03942 0.03996 0.04232 0.04410 Eigenvalues --- 0.04456 0.04856 0.05113 0.06406 0.06637 Eigenvalues --- 0.07184 0.07785 0.08064 0.08162 0.09076 Eigenvalues --- 0.10986 0.12114 0.12508 0.12798 0.13558 Eigenvalues --- 0.14083 0.15191 0.16354 0.17465 0.18791 Eigenvalues --- 0.22255 0.22603 0.23994 0.24430 0.24889 Eigenvalues --- 0.26334 0.27331 0.28131 0.28909 0.29316 Eigenvalues --- 0.29665 0.30048 0.30681 0.31134 0.33455 Eigenvalues --- 0.34431 0.34872 0.35637 0.35701 0.43639 Eigenvalues --- 0.55966 0.85565 0.869421000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R17 D16 A57 D13 D81 1 0.30273 0.28823 -0.28219 0.28067 -0.25627 A59 D74 D77 D82 D80 1 0.24649 -0.23111 -0.22424 -0.21780 -0.21090 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00042 0.00799 -0.00603 -0.00859 2 R2 0.00054 0.00708 0.00274 0.00249 3 R3 -0.01482 -0.03781 0.00311 0.00524 4 R4 0.00354 0.00679 0.00427 0.01038 5 R5 -0.00534 0.02498 0.00190 0.01105 6 R6 0.01508 -0.03335 0.00025 0.01375 7 R7 -0.00311 -0.01713 -0.00003 0.01546 8 R8 -0.01854 0.01508 0.00163 0.01643 9 R9 0.00045 0.00149 -0.00221 0.01984 10 R10 -0.04023 0.00575 0.00160 0.02186 11 R11 0.01685 0.00716 0.00504 0.02556 12 R12 -0.08353 0.00339 0.00114 0.02717 13 R13 -0.24299 0.02801 -0.00051 0.03064 14 R14 -0.00962 -0.01794 -0.00086 0.03344 15 R15 0.00527 -0.01258 -0.00333 0.03436 16 R16 -0.04174 -0.03012 0.00051 0.03745 17 R17 -0.22994 0.30273 -0.00040 0.03942 18 R18 -0.16540 -0.01571 0.00036 0.03996 19 R19 0.00046 -0.00061 0.00161 0.04232 20 R20 -0.24031 -0.03760 -0.00046 0.04410 21 R21 -0.16431 0.05544 -0.00107 0.04456 22 R22 0.00073 0.00062 0.00192 0.04856 23 R23 0.00067 0.00175 0.00078 0.05113 24 R24 -0.03305 0.00186 -0.00065 0.06406 25 R25 0.00081 -0.00088 -0.00291 0.06637 26 R26 0.00074 0.00122 0.00272 0.07184 27 R27 0.00046 0.00520 -0.00014 0.07785 28 R28 0.03768 0.01334 0.00031 0.08064 29 R29 0.01428 0.03802 -0.00121 0.08162 30 A1 -0.00537 0.01363 0.00072 0.09076 31 A2 -0.00393 -0.03276 -0.00241 0.10986 32 A3 0.01011 0.02061 0.00071 0.12114 33 A4 -0.01210 -0.01607 0.00172 0.12508 34 A5 -0.01248 0.01624 0.00005 0.12798 35 A6 0.02575 0.00056 -0.00013 0.13558 36 A7 -0.00635 -0.00476 -0.00101 0.14083 37 A8 -0.01145 0.01089 0.00058 0.15191 38 A9 0.00492 0.00088 0.00293 0.16354 39 A10 0.00660 -0.01211 0.00557 0.17465 40 A11 -0.01802 0.00064 -0.00386 0.18791 41 A12 -0.00826 0.00579 0.00394 0.22255 42 A13 0.12341 -0.00797 -0.00295 0.22603 43 A14 0.08543 -0.00927 -0.00415 0.23994 44 A15 -0.00227 -0.00033 -0.00800 0.24430 45 A16 0.06341 0.00644 -0.00214 0.24889 46 A17 -0.14682 -0.00523 -0.00412 0.26334 47 A18 -0.07942 -0.01561 -0.00306 0.27331 48 A19 -0.01239 0.01009 -0.00981 0.28131 49 A20 0.05224 0.02718 -0.00428 0.28909 50 A21 0.12470 -0.04094 -0.00453 0.29316 51 A22 0.16167 -0.10872 0.00276 0.29665 52 A23 -0.04573 0.01108 -0.00109 0.30048 53 A24 -0.03647 0.01035 -0.00023 0.30681 54 A25 -0.08179 -0.07516 0.00105 0.31134 55 A26 -0.12221 0.02388 0.00004 0.33455 56 A27 -0.02133 0.01556 0.00039 0.34431 57 A28 0.01109 -0.01342 0.00123 0.34872 58 A29 0.01026 -0.00227 0.00045 0.35637 59 A30 0.02353 -0.00013 0.00017 0.35701 60 A31 0.00203 -0.00686 0.00486 0.43639 61 A32 -0.04181 -0.00143 0.00229 0.55966 62 A33 -0.00625 0.00395 0.00206 0.85565 63 A34 0.00574 0.00373 -0.00110 0.86942 64 A35 0.01933 0.00095 0.000001000.00000 65 A36 0.01308 0.01973 0.000001000.00000 66 A37 -0.01568 -0.01150 0.000001000.00000 67 A38 0.00807 0.00086 0.000001000.00000 68 A39 -0.00494 -0.00666 0.000001000.00000 69 A40 -0.00241 -0.00274 0.000001000.00000 70 A41 0.00202 0.00027 0.000001000.00000 71 A42 0.10001 -0.04346 0.000001000.00000 72 A43 -0.07730 0.03059 0.000001000.00000 73 A44 0.00778 -0.01235 0.000001000.00000 74 A45 -0.11349 0.01420 0.000001000.00000 75 A46 0.02304 -0.00365 0.000001000.00000 76 A47 -0.06952 0.01824 0.000001000.00000 77 A48 0.00124 0.04514 0.000001000.00000 78 A49 0.06005 -0.00945 0.000001000.00000 79 A50 0.06474 -0.01592 0.000001000.00000 80 A51 -0.10698 0.05795 0.000001000.00000 81 A52 -0.02751 0.01341 0.000001000.00000 82 A53 0.02435 0.01086 0.000001000.00000 83 A54 0.00074 -0.03660 0.000001000.00000 84 A55 0.02499 -0.14485 0.000001000.00000 85 A56 -0.00315 0.02427 0.000001000.00000 86 A57 -0.05364 -0.28219 0.000001000.00000 87 A58 -0.05653 0.18826 0.000001000.00000 88 A59 -0.04271 0.24649 0.000001000.00000 89 D1 0.00941 0.00564 0.000001000.00000 90 D2 -0.00217 -0.01420 0.000001000.00000 91 D3 -0.16024 0.06576 0.000001000.00000 92 D4 -0.00710 0.04415 0.000001000.00000 93 D5 -0.00834 -0.00100 0.000001000.00000 94 D6 -0.14771 0.08996 0.000001000.00000 95 D7 0.00542 0.06835 0.000001000.00000 96 D8 0.00418 0.02321 0.000001000.00000 97 D9 0.01072 0.01478 0.000001000.00000 98 D10 -0.00026 0.00648 0.000001000.00000 99 D11 0.12799 0.01000 0.000001000.00000 100 D12 -0.00110 -0.00151 0.000001000.00000 101 D13 0.05254 0.28067 0.000001000.00000 102 D14 0.14204 0.01755 0.000001000.00000 103 D15 0.01295 0.00604 0.000001000.00000 104 D16 0.06659 0.28823 0.000001000.00000 105 D17 -0.02277 -0.04818 0.000001000.00000 106 D18 -0.00203 -0.05224 0.000001000.00000 107 D19 0.10547 -0.04467 0.000001000.00000 108 D20 0.06628 -0.03377 0.000001000.00000 109 D21 -0.02004 -0.06004 0.000001000.00000 110 D22 0.00070 -0.06409 0.000001000.00000 111 D23 0.10819 -0.05653 0.000001000.00000 112 D24 0.06901 -0.04563 0.000001000.00000 113 D25 -0.00289 -0.01694 0.000001000.00000 114 D26 -0.00083 -0.02838 0.000001000.00000 115 D27 -0.00561 -0.00518 0.000001000.00000 116 D28 -0.00356 -0.01661 0.000001000.00000 117 D29 -0.02671 0.02544 0.000001000.00000 118 D30 -0.01932 0.02799 0.000001000.00000 119 D31 -0.01749 0.03395 0.000001000.00000 120 D32 0.00370 0.02070 0.000001000.00000 121 D33 0.01110 0.02326 0.000001000.00000 122 D34 0.01292 0.02922 0.000001000.00000 123 D35 0.03901 0.01640 0.000001000.00000 124 D36 0.04641 0.01895 0.000001000.00000 125 D37 0.04823 0.02491 0.000001000.00000 126 D38 0.07956 0.01332 0.000001000.00000 127 D39 0.08695 0.01588 0.000001000.00000 128 D40 0.08878 0.02184 0.000001000.00000 129 D41 0.09016 -0.01018 0.000001000.00000 130 D42 -0.04182 0.01935 0.000001000.00000 131 D43 -0.10748 0.08349 0.000001000.00000 132 D44 0.14908 -0.01068 0.000001000.00000 133 D45 0.01711 0.01885 0.000001000.00000 134 D46 -0.04855 0.08299 0.000001000.00000 135 D47 0.08830 -0.00968 0.000001000.00000 136 D48 -0.04368 0.01985 0.000001000.00000 137 D49 -0.10934 0.08399 0.000001000.00000 138 D50 -0.01154 0.01724 0.000001000.00000 139 D51 -0.10812 0.01785 0.000001000.00000 140 D52 0.00815 -0.03395 0.000001000.00000 141 D53 0.00614 -0.02271 0.000001000.00000 142 D54 -0.01839 0.08714 0.000001000.00000 143 D55 -0.02041 0.09838 0.000001000.00000 144 D56 -0.03297 -0.02155 0.000001000.00000 145 D57 -0.03499 -0.01031 0.000001000.00000 146 D58 -0.04363 0.06819 0.000001000.00000 147 D59 -0.04564 0.07943 0.000001000.00000 148 D60 -0.00076 -0.09942 0.000001000.00000 149 D61 0.00474 -0.09857 0.000001000.00000 150 D62 0.00385 -0.10314 0.000001000.00000 151 D63 -0.01931 0.01531 0.000001000.00000 152 D64 -0.01380 0.01616 0.000001000.00000 153 D65 -0.01469 0.01159 0.000001000.00000 154 D66 -0.09522 -0.00572 0.000001000.00000 155 D67 -0.08971 -0.00487 0.000001000.00000 156 D68 -0.09060 -0.00944 0.000001000.00000 157 D69 -0.12587 0.01231 0.000001000.00000 158 D70 -0.12036 0.01316 0.000001000.00000 159 D71 -0.12125 0.00859 0.000001000.00000 160 D72 -0.10556 0.03675 0.000001000.00000 161 D73 0.01015 0.04473 0.000001000.00000 162 D74 0.06601 -0.23111 0.000001000.00000 163 D75 -0.14553 0.04363 0.000001000.00000 164 D76 -0.02982 0.05160 0.000001000.00000 165 D77 0.02604 -0.22424 0.000001000.00000 166 D78 -0.06907 0.05697 0.000001000.00000 167 D79 0.04663 0.06494 0.000001000.00000 168 D80 0.10249 -0.21090 0.000001000.00000 169 D81 0.05403 -0.25627 0.000001000.00000 170 D82 0.05468 -0.21780 0.000001000.00000 171 D83 0.02067 0.04537 0.000001000.00000 172 D84 0.00665 0.03977 0.000001000.00000 173 D85 0.00450 0.03415 0.000001000.00000 174 D86 0.01461 0.04381 0.000001000.00000 175 D87 0.00059 0.03821 0.000001000.00000 176 D88 -0.00156 0.03259 0.000001000.00000 177 D89 0.00746 0.03610 0.000001000.00000 178 D90 -0.00655 0.03051 0.000001000.00000 179 D91 -0.00871 0.02489 0.000001000.00000 180 D92 0.04165 -0.03097 0.000001000.00000 181 D93 0.06732 -0.03180 0.000001000.00000 182 D94 -0.01994 -0.02124 0.000001000.00000 183 D95 -0.14126 0.03110 0.000001000.00000 184 D96 0.18215 -0.11368 0.000001000.00000 185 D97 0.06083 -0.06135 0.000001000.00000 186 D98 -0.16909 0.09767 0.000001000.00000 187 D99 -0.17773 0.10970 0.000001000.00000 188 D100 0.08524 -0.06368 0.000001000.00000 189 D101 0.09418 -0.07081 0.000001000.00000 190 D102 -0.01819 0.04997 0.000001000.00000 191 D103 -0.03060 0.05133 0.000001000.00000 192 D104 -0.00895 0.07117 0.000001000.00000 193 D105 -0.02136 0.07253 0.000001000.00000 194 D106 -0.14764 0.05748 0.000001000.00000 195 D107 -0.17377 0.08994 0.000001000.00000 RFO step: Lambda0=3.110503468D-03 Lambda=-6.40616098D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.828 Iteration 1 RMS(Cart)= 0.04550786 RMS(Int)= 0.00259581 Iteration 2 RMS(Cart)= 0.00187454 RMS(Int)= 0.00127175 Iteration 3 RMS(Cart)= 0.00000816 RMS(Int)= 0.00127171 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00127171 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26163 -0.00268 0.00000 0.00259 0.00259 2.26422 R2 2.25131 0.00016 0.00000 0.00347 0.00347 2.25478 R3 2.59616 0.00276 0.00000 -0.02115 -0.02179 2.57438 R4 2.85473 0.00008 0.00000 0.00611 0.00574 2.86047 R5 2.72327 0.00075 0.00000 0.01647 0.01646 2.73974 R6 2.72503 0.00093 0.00000 -0.01526 -0.01461 2.71042 R7 2.85645 0.00163 0.00000 -0.00233 -0.00218 2.85427 R8 2.54694 0.00047 0.00000 0.01274 0.01299 2.55993 R9 2.02532 0.00001 0.00000 0.00083 0.00083 2.02616 R10 2.04405 -0.00120 0.00000 0.00091 0.00081 2.04486 R11 2.90502 -0.00160 0.00000 -0.00201 -0.00226 2.90276 R12 2.88119 -0.00039 0.00000 0.00418 0.00429 2.88548 R13 3.88925 0.00061 0.00000 0.01791 0.01817 3.90742 R14 2.65958 0.00185 0.00000 -0.00790 -0.00781 2.65177 R15 2.02994 -0.00099 0.00000 -0.00675 -0.00655 2.02339 R16 2.85791 0.00184 0.00000 -0.01498 -0.01547 2.84243 R17 4.79791 -0.00698 0.00000 0.12814 0.12512 4.92303 R18 3.83231 0.00460 0.00000 0.15786 0.15928 3.99159 R19 2.02466 0.00026 0.00000 -0.00013 -0.00013 2.02453 R20 4.36553 0.00289 0.00000 0.10107 0.10279 4.46832 R21 4.75186 0.00185 0.00000 0.06817 0.06819 4.82004 R22 2.04854 -0.00031 0.00000 0.00069 0.00069 2.04923 R23 2.05454 0.00026 0.00000 0.00138 0.00138 2.05592 R24 2.92056 -0.00100 0.00000 -0.00718 -0.00821 2.91235 R25 2.04193 0.00028 0.00000 0.00041 0.00041 2.04234 R26 2.04786 -0.00013 0.00000 0.00050 0.00050 2.04836 R27 2.09283 0.00268 0.00000 0.00194 0.00200 2.09483 R28 2.82658 0.00214 0.00000 0.00199 0.00297 2.82955 R29 2.02387 -0.01459 0.00000 -0.01819 -0.01730 2.00657 A1 2.18066 -0.00036 0.00000 0.00364 0.00418 2.18484 A2 2.28281 0.00119 0.00000 -0.02159 -0.02102 2.26179 A3 1.81742 -0.00080 0.00000 0.01895 0.01773 1.83515 A4 2.08436 0.00005 0.00000 -0.01054 -0.01092 2.07345 A5 2.35026 0.00117 0.00000 0.00436 0.00389 2.35415 A6 1.84430 -0.00123 0.00000 0.00663 0.00748 1.85177 A7 1.92694 0.00150 0.00000 0.00352 0.00287 1.92981 A8 2.02908 -0.00014 0.00000 0.00905 0.00852 2.03760 A9 2.11528 -0.00003 0.00000 -0.00375 -0.00365 2.11163 A10 2.13838 0.00014 0.00000 -0.00610 -0.00603 2.13235 A11 1.94271 -0.00006 0.00000 0.00639 0.00666 1.94937 A12 1.89532 0.00100 0.00000 0.00282 0.00249 1.89781 A13 1.75643 -0.00075 0.00000 -0.01504 -0.01548 1.74095 A14 1.28722 -0.00160 0.00000 -0.02354 -0.02350 1.26372 A15 1.96011 -0.00056 0.00000 -0.00094 -0.00125 1.95886 A16 1.87900 0.00118 0.00000 0.00897 0.00925 1.88825 A17 2.02071 -0.00081 0.00000 -0.00307 -0.00259 2.01812 A18 2.46185 -0.00038 0.00000 -0.02393 -0.02390 2.43796 A19 2.08563 -0.00015 0.00000 0.00755 0.00711 2.09274 A20 2.11202 -0.00051 0.00000 0.01225 0.01138 2.12340 A21 1.74476 0.00145 0.00000 -0.02205 -0.02158 1.72318 A22 2.14865 -0.00086 0.00000 -0.05011 -0.05079 2.09786 A23 1.99546 0.00113 0.00000 0.01296 0.01129 2.00675 A24 1.91687 -0.00255 0.00000 -0.00562 -0.00709 1.90979 A25 1.43929 -0.00003 0.00000 -0.04465 -0.04322 1.39607 A26 1.33493 0.00069 0.00000 0.00555 0.00544 1.34038 A27 2.05918 -0.00067 0.00000 0.00691 0.00635 2.06553 A28 2.13301 0.00024 0.00000 -0.00832 -0.00820 2.12480 A29 2.09093 0.00041 0.00000 0.00108 0.00117 2.09210 A30 1.92465 -0.00031 0.00000 -0.00437 -0.00416 1.92049 A31 1.86085 0.00052 0.00000 0.00029 0.00021 1.86106 A32 1.97338 0.00051 0.00000 0.00473 0.00449 1.97787 A33 1.85236 -0.00003 0.00000 0.00016 0.00013 1.85249 A34 1.89553 -0.00013 0.00000 0.00498 0.00482 1.90035 A35 1.95334 -0.00060 0.00000 -0.00629 -0.00597 1.94737 A36 1.89254 -0.00005 0.00000 0.00907 0.00856 1.90110 A37 1.93621 0.00048 0.00000 -0.00381 -0.00382 1.93240 A38 1.89428 -0.00050 0.00000 -0.00099 -0.00069 1.89359 A39 1.92943 -0.00069 0.00000 -0.00280 -0.00273 1.92670 A40 1.92008 0.00093 0.00000 -0.00041 -0.00017 1.91991 A41 1.89110 -0.00014 0.00000 -0.00109 -0.00119 1.88991 A42 2.10227 0.00009 0.00000 -0.02349 -0.02385 2.07842 A43 1.73233 0.00049 0.00000 0.01905 0.01954 1.75187 A44 1.75536 0.00036 0.00000 0.01287 0.01304 1.76840 A45 1.77496 -0.00060 0.00000 0.00857 0.00867 1.78363 A46 2.18549 0.00005 0.00000 -0.00224 -0.00226 2.18323 A47 3.48769 0.00085 0.00000 0.03191 0.03259 3.52027 A48 1.88965 -0.00025 0.00000 -0.00145 -0.00127 1.88838 A49 0.81165 -0.00018 0.00000 -0.00519 -0.00525 0.80640 A50 0.99033 -0.00043 0.00000 -0.02129 -0.02119 0.96914 A51 2.63060 -0.00043 0.00000 0.06767 0.06894 2.69954 A52 1.80802 0.00123 0.00000 0.02233 0.01875 1.82677 A53 2.19581 -0.00415 0.00000 -0.08444 -0.07645 2.11935 A54 1.48919 0.00030 0.00000 -0.01076 -0.01131 1.47788 A55 0.87629 0.00359 0.00000 0.01837 0.02056 0.89685 A56 4.00383 -0.00293 0.00000 -0.06211 -0.05770 3.94613 A57 3.07136 0.00318 0.00000 -0.02197 -0.02647 3.04489 A58 1.84747 -0.00118 0.00000 -0.00289 -0.00639 1.84108 A59 2.21371 -0.00194 0.00000 0.02084 0.01487 2.22858 D1 -2.83122 0.00047 0.00000 -0.01581 -0.01624 -2.84745 D2 0.37639 -0.00010 0.00000 -0.02933 -0.02987 0.34652 D3 0.09629 0.00027 0.00000 0.06331 0.06313 0.15943 D4 -1.81515 0.00063 0.00000 0.04881 0.04880 -1.76634 D5 2.57839 0.00087 0.00000 0.05027 0.05008 2.62846 D6 -3.11679 0.00080 0.00000 0.07947 0.07906 -3.03773 D7 1.25496 0.00116 0.00000 0.06498 0.06473 1.31969 D8 -0.63470 0.00141 0.00000 0.06643 0.06601 -0.56869 D9 3.10578 -0.00089 0.00000 -0.01498 -0.01426 3.09152 D10 0.04917 -0.00076 0.00000 -0.01980 -0.01920 0.02996 D11 0.95522 -0.00100 0.00000 -0.01353 -0.01718 0.93804 D12 2.78879 0.00168 0.00000 0.05522 0.05507 2.84387 D13 -0.28256 -0.00150 0.00000 0.07719 0.08154 -0.20102 D14 -2.29050 -0.00127 0.00000 -0.00868 -0.01210 -2.30260 D15 -0.45692 0.00141 0.00000 0.06006 0.06015 -0.39677 D16 2.75491 -0.00177 0.00000 0.08203 0.08662 2.84152 D17 -3.14128 -0.00016 0.00000 -0.03396 -0.03407 3.10784 D18 0.97544 -0.00011 0.00000 -0.03903 -0.03876 0.93669 D19 -1.15399 0.00077 0.00000 -0.02901 -0.02899 -1.18298 D20 -1.45355 0.00064 0.00000 -0.00941 -0.00936 -1.46291 D21 -0.03111 -0.00131 0.00000 -0.06219 -0.06227 -0.09338 D22 -2.19758 -0.00126 0.00000 -0.06726 -0.06695 -2.26453 D23 1.95617 -0.00038 0.00000 -0.05724 -0.05718 1.89899 D24 1.65662 -0.00051 0.00000 -0.03764 -0.03755 1.61906 D25 -0.18124 0.00093 0.00000 0.00492 0.00522 -0.17602 D26 2.94730 -0.00016 0.00000 -0.02366 -0.02341 2.92388 D27 2.99224 0.00210 0.00000 0.03351 0.03372 3.02596 D28 -0.16241 0.00101 0.00000 0.00493 0.00509 -0.15732 D29 -1.03997 0.00015 0.00000 0.00905 0.00873 -1.03125 D30 3.12127 0.00074 0.00000 0.00897 0.00892 3.13019 D31 1.04546 0.00094 0.00000 0.01319 0.01306 1.05852 D32 3.08713 -0.00012 0.00000 -0.00048 -0.00072 3.08641 D33 0.96519 0.00048 0.00000 -0.00055 -0.00052 0.96466 D34 -1.11063 0.00068 0.00000 0.00367 0.00362 -1.10701 D35 0.91923 -0.00059 0.00000 -0.00953 -0.01030 0.90894 D36 -1.20271 0.00000 0.00000 -0.00960 -0.01010 -1.21281 D37 3.00466 0.00021 0.00000 -0.00539 -0.00596 2.99871 D38 0.47741 -0.00132 0.00000 -0.03197 -0.03159 0.44581 D39 -1.64453 -0.00073 0.00000 -0.03205 -0.03140 -1.67593 D40 2.56284 -0.00053 0.00000 -0.02783 -0.02726 2.53558 D41 -2.45601 0.00058 0.00000 0.02168 0.02124 -2.43477 D42 -0.56766 0.00082 0.00000 0.04136 0.04109 -0.52657 D43 1.51460 -0.00031 0.00000 0.03569 0.03507 1.54968 D44 -0.42089 0.00061 0.00000 0.02534 0.02500 -0.39588 D45 1.46747 0.00085 0.00000 0.04501 0.04485 1.51232 D46 -2.73346 -0.00028 0.00000 0.03935 0.03884 -2.69462 D47 1.78852 0.00023 0.00000 0.02926 0.02913 1.81765 D48 -2.60631 0.00046 0.00000 0.04894 0.04898 -2.55733 D49 -0.52405 -0.00066 0.00000 0.04327 0.04296 -0.48108 D50 2.55874 0.00044 0.00000 0.03637 0.03644 2.59519 D51 0.81938 0.00075 0.00000 0.05822 0.05736 0.87674 D52 3.08980 -0.00197 0.00000 -0.03567 -0.03591 3.05389 D53 -0.03906 -0.00091 0.00000 -0.00773 -0.00776 -0.04682 D54 -0.52004 -0.00051 0.00000 0.04784 0.04790 -0.47214 D55 2.63429 0.00055 0.00000 0.07578 0.07605 2.71034 D56 1.00103 0.00024 0.00000 -0.01596 -0.01454 0.98650 D57 -2.12783 0.00130 0.00000 0.01198 0.01361 -2.11422 D58 1.11728 -0.00047 0.00000 0.03150 0.02984 1.14712 D59 -2.01158 0.00058 0.00000 0.05944 0.05799 -1.95359 D60 2.49374 0.00089 0.00000 -0.06417 -0.06445 2.42930 D61 -1.78588 0.00098 0.00000 -0.06601 -0.06625 -1.85214 D62 0.36789 0.00092 0.00000 -0.07071 -0.07077 0.29711 D63 -1.09357 0.00198 0.00000 0.01395 0.01446 -1.07911 D64 0.90999 0.00207 0.00000 0.01211 0.01266 0.92264 D65 3.06376 0.00201 0.00000 0.00741 0.00814 3.07189 D66 0.79843 -0.00083 0.00000 -0.01139 -0.01222 0.78621 D67 2.80199 -0.00073 0.00000 -0.01323 -0.01402 2.78796 D68 -1.32743 -0.00079 0.00000 -0.01793 -0.01854 -1.34597 D69 0.38661 0.00154 0.00000 -0.00962 -0.00873 0.37788 D70 2.39017 0.00164 0.00000 -0.01146 -0.01053 2.37964 D71 -1.73925 0.00158 0.00000 -0.01616 -0.01505 -1.75430 D72 1.25749 0.00251 0.00000 0.08192 0.08156 1.33905 D73 -0.65627 -0.00041 0.00000 0.01748 0.01569 -0.64058 D74 2.89981 0.00004 0.00000 -0.11689 -0.11785 2.78196 D75 -0.95033 0.00309 0.00000 0.08859 0.08877 -0.86156 D76 -2.86409 0.00017 0.00000 0.02415 0.02290 -2.84119 D77 0.69199 0.00062 0.00000 -0.11022 -0.11064 0.58135 D78 -2.92622 0.00192 0.00000 0.08986 0.09058 -2.83564 D79 1.44320 -0.00100 0.00000 0.02541 0.02472 1.46792 D80 -1.28390 -0.00055 0.00000 -0.10896 -0.10883 -1.39273 D81 -0.28538 0.00029 0.00000 -0.13061 -0.12883 -0.41421 D82 1.78132 0.00004 0.00000 -0.11655 -0.11576 1.66557 D83 0.41401 -0.00071 0.00000 0.04174 0.04208 0.45608 D84 2.54011 -0.00058 0.00000 0.04115 0.04119 2.58129 D85 -1.65517 -0.00060 0.00000 0.03777 0.03788 -1.61728 D86 -1.72812 -0.00057 0.00000 0.04055 0.04085 -1.68727 D87 0.39798 -0.00044 0.00000 0.03996 0.03996 0.43794 D88 2.48589 -0.00046 0.00000 0.03658 0.03666 2.52254 D89 2.51583 -0.00010 0.00000 0.04092 0.04119 2.55702 D90 -1.64125 0.00002 0.00000 0.04033 0.04030 -1.60096 D91 0.44666 0.00000 0.00000 0.03695 0.03699 0.48365 D92 2.16292 0.00007 0.00000 -0.01553 -0.01554 2.14738 D93 1.65362 0.00062 0.00000 -0.01658 -0.01611 1.63751 D94 0.66139 -0.00087 0.00000 -0.07820 -0.07817 0.58322 D95 -2.97384 -0.00089 0.00000 -0.00378 -0.00235 -2.97619 D96 3.09992 -0.00019 0.00000 -0.10282 -0.10308 2.99684 D97 -0.53530 -0.00021 0.00000 -0.02840 -0.02726 -0.56256 D98 -3.02301 -0.00109 0.00000 0.02709 0.02576 -2.99725 D99 3.07897 -0.00095 0.00000 0.03957 0.03843 3.11740 D100 2.63972 -0.00042 0.00000 -0.07816 -0.07905 2.56068 D101 2.33687 0.00014 0.00000 -0.07990 -0.08029 2.25657 D102 -1.01913 -0.00078 0.00000 0.02176 0.02109 -0.99804 D103 -1.33751 -0.00084 0.00000 0.02993 0.02967 -1.30784 D104 -1.23399 -0.00115 0.00000 0.02354 0.02264 -1.21136 D105 -1.55238 -0.00121 0.00000 0.03171 0.03121 -1.52116 D106 2.49622 0.00154 0.00000 0.12603 0.12494 2.62115 D107 2.14000 0.00189 0.00000 0.17881 0.18028 2.32028 Item Value Threshold Converged? Maximum Force 0.014587 0.000450 NO RMS Force 0.001655 0.000300 NO Maximum Displacement 0.317086 0.001800 NO RMS Displacement 0.045306 0.001200 NO Predicted change in Energy=-2.020932D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.405530 1.295143 -1.031666 2 8 0 0.712046 5.568245 -0.240955 3 6 0 0.878546 4.423000 -0.531421 4 6 0 0.361278 2.185101 -0.795878 5 8 0 -0.106003 3.554032 -0.893941 6 6 0 4.390873 3.814145 -1.303636 7 6 0 3.473758 4.274945 -0.195524 8 6 0 4.245689 1.676423 -0.294480 9 6 0 4.653612 2.486637 -1.365125 10 1 0 4.764294 4.504507 -2.034088 11 1 0 5.125464 2.044436 -2.219277 12 1 0 4.367777 0.614238 -0.352104 13 1 0 3.346956 5.349561 -0.202207 14 6 0 4.098074 2.224159 1.098596 15 1 0 3.209271 1.815278 1.566335 16 1 0 4.942245 1.847549 1.672322 17 6 0 4.022914 3.762789 1.144492 18 1 0 3.395147 4.084893 1.963150 19 1 0 5.013255 4.178164 1.291546 20 6 0 2.166249 3.637833 -0.660305 21 1 0 2.287218 3.632235 -1.762208 22 6 0 1.706364 2.258305 -0.303348 23 1 0 2.190370 1.410019 0.113349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.487047 0.000000 3 C 3.417979 1.193180 0.000000 4 C 1.198171 3.446250 2.312076 0.000000 5 O 2.282819 2.269945 1.362301 1.449806 0.000000 6 C 5.424464 4.211879 3.647391 4.375984 4.522986 7 C 4.962583 3.049876 2.621044 3.796763 3.717821 8 C 4.724686 5.256974 4.351722 3.949532 4.777237 9 C 5.208241 5.127963 4.323851 4.340403 4.900539 10 H 6.167005 4.557146 4.166976 5.128290 5.091476 11 H 5.706466 5.984082 5.151965 4.974266 5.603896 12 H 4.869281 6.157833 5.168516 4.326267 5.380584 13 H 5.586363 2.644253 2.657056 4.390960 3.952891 14 C 5.067892 4.943934 4.225780 4.189774 4.838701 15 H 4.481845 4.856664 4.078366 3.718587 4.479650 16 H 6.017923 5.949688 5.291794 5.214520 5.914609 17 C 5.516888 4.017584 3.623757 4.434153 4.609419 18 H 5.585407 3.775902 3.559562 4.519492 4.550037 19 H 6.562953 4.772974 4.525369 5.474535 5.601133 20 C 3.498592 2.452968 1.513697 2.320933 2.285769 21 H 3.639586 2.922929 2.030888 2.595619 2.547060 22 C 2.432740 3.456626 2.328778 1.434295 2.304861 23 H 2.839534 4.427394 3.348831 2.184726 3.299205 6 7 8 9 10 6 C 0.000000 7 C 1.510413 0.000000 8 C 2.368402 2.712561 0.000000 9 C 1.354655 2.440915 1.403256 0.000000 10 H 1.072196 2.257985 3.360543 2.128747 0.000000 11 H 2.123650 3.434949 2.148088 1.071336 2.493329 12 H 3.338465 3.771546 1.070730 2.147973 4.256817 13 H 2.158799 1.082093 3.782616 3.355006 2.465513 14 C 2.895601 2.504044 1.504150 2.539181 3.931609 15 H 3.691664 3.037114 2.134496 3.336210 4.755322 16 H 3.609410 3.396698 2.093510 3.117343 4.563833 17 C 2.476159 1.536073 2.544247 2.885225 3.347113 18 H 3.425882 2.168450 3.408966 3.900715 4.246005 19 H 2.693481 2.142614 3.059958 3.169938 3.350869 20 C 2.322480 1.526929 2.881845 2.830017 3.064024 21 H 2.160727 2.067716 3.132896 2.658926 2.640204 22 C 3.260031 2.683681 2.605156 3.140983 4.170350 23 H 3.553854 3.154408 2.112258 3.067988 4.562064 11 12 13 14 15 11 H 0.000000 12 H 2.471010 0.000000 13 H 4.260929 4.846424 0.000000 14 C 3.477947 2.183830 3.467622 0.000000 15 H 4.249137 2.542644 3.954472 1.084405 0.000000 16 H 3.900882 2.439133 4.280525 1.087944 1.736511 17 C 3.934882 3.503156 2.188233 1.541147 2.152385 18 H 4.964893 4.283907 2.508083 2.168845 2.311529 19 H 4.109898 3.977410 2.525870 2.166315 2.985481 20 C 3.704897 3.752844 2.129304 2.970548 3.060641 21 H 3.284152 3.927521 2.550658 3.666889 3.902654 22 C 3.925146 3.128650 3.501090 2.772524 2.439409 23 H 3.802421 2.364533 4.117919 2.296273 1.820319 16 17 18 19 20 16 H 0.000000 17 C 2.189045 0.000000 18 H 2.735654 1.080761 0.000000 19 H 2.362583 1.083945 1.754430 0.000000 20 C 4.043813 2.592318 2.931309 3.493869 0.000000 21 H 4.693641 3.388007 3.912889 4.129737 1.108537 22 C 3.813518 3.118672 3.365327 4.143075 1.497334 23 H 3.192906 3.155471 3.468170 4.125464 2.358448 21 22 23 21 H 0.000000 22 C 2.086468 0.000000 23 H 2.909526 1.061832 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.690028 2.053692 0.022312 2 8 0 -1.738104 -2.325753 -0.196543 3 6 0 -1.546209 -1.167209 0.014715 4 6 0 -1.954280 1.108469 -0.006747 5 8 0 -2.517740 -0.219827 0.134958 6 6 0 1.833644 -0.659004 1.288208 7 6 0 1.073682 -1.180027 0.091404 8 6 0 1.985218 1.374778 0.084014 9 6 0 2.167887 0.653691 1.273885 10 1 0 2.043214 -1.292403 2.127547 11 1 0 2.527552 1.153322 2.150681 12 1 0 2.164469 2.430253 0.066572 13 1 0 0.878925 -2.241364 0.172385 14 6 0 2.022716 0.701841 -1.260685 15 1 0 1.246064 1.106304 -1.900336 16 1 0 2.968613 0.978917 -1.721260 17 6 0 1.857408 -0.828396 -1.182036 18 1 0 1.346199 -1.197543 -2.059782 19 1 0 2.829939 -1.304185 -1.129637 20 6 0 -0.246994 -0.437319 0.280382 21 1 0 -0.299860 -0.330345 1.382478 22 6 0 -0.556157 0.921759 -0.266733 23 1 0 0.040354 1.700657 -0.672912 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3075145 0.6923501 0.5537295 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 800.1705642057 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 4.31D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\final project\Dielsalder_react_prod_ENDO_Qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999711 -0.023625 -0.004328 0.000715 Ang= -2.75 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.525823434 A.U. after 15 cycles NFock= 15 Conv=0.81D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001363030 0.001357227 0.000842509 2 8 0.000252050 0.000701998 -0.001264212 3 6 0.002215187 0.001694110 0.002228794 4 6 -0.003808343 -0.005392220 0.003368317 5 8 -0.001689184 -0.002661649 -0.000484361 6 6 0.002404818 -0.001271422 -0.000218083 7 6 -0.004027648 0.001310423 0.002669095 8 6 0.003251759 0.003493959 0.000592432 9 6 0.001861015 -0.000869414 0.001722748 10 1 -0.002006565 -0.000623796 -0.001470337 11 1 0.000105004 -0.000171358 -0.000037346 12 1 -0.002101165 -0.002545522 -0.004465031 13 1 0.001708086 -0.000591510 0.001732168 14 6 -0.001215160 -0.000161702 0.001012047 15 1 0.001040944 -0.000651685 0.000903242 16 1 0.001018262 0.001126679 -0.000150142 17 6 -0.000033026 -0.000390796 -0.002004409 18 1 -0.000424698 -0.000542788 -0.000022812 19 1 -0.000476910 0.000951929 0.000752184 20 6 -0.000109893 -0.000253988 0.008669369 21 1 0.002040749 -0.001252127 -0.006245893 22 6 0.007653390 -0.000785263 -0.011130929 23 1 -0.009021703 0.007528913 0.003000652 ------------------------------------------------------------------- Cartesian Forces: Max 0.011130929 RMS 0.003080154 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006241976 RMS 0.000966022 Search for a saddle point. Step number 77 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 76 77 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00868 0.00173 0.00540 0.01110 0.01215 Eigenvalues --- 0.01409 0.01630 0.01667 0.01977 0.02190 Eigenvalues --- 0.02505 0.02718 0.03074 0.03344 0.03426 Eigenvalues --- 0.03744 0.03961 0.03998 0.04241 0.04412 Eigenvalues --- 0.04450 0.04861 0.05118 0.06375 0.06634 Eigenvalues --- 0.07235 0.07787 0.08065 0.08146 0.09060 Eigenvalues --- 0.11002 0.12109 0.12494 0.12762 0.13512 Eigenvalues --- 0.14080 0.15089 0.16423 0.17357 0.18738 Eigenvalues --- 0.22137 0.22512 0.23940 0.24444 0.24917 Eigenvalues --- 0.26314 0.27482 0.28270 0.28947 0.29372 Eigenvalues --- 0.29675 0.30051 0.30675 0.31135 0.33534 Eigenvalues --- 0.34525 0.34932 0.35639 0.35708 0.44126 Eigenvalues --- 0.56044 0.85574 0.869491000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R17 D16 D13 A57 A59 1 0.33112 0.27839 0.27659 -0.27037 0.25969 D81 A58 D74 D82 D77 1 -0.22444 0.21692 -0.21626 -0.18854 -0.18784 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00014 0.00624 -0.00205 -0.00868 2 R2 0.00018 0.00687 0.00312 0.00173 3 R3 -0.00796 -0.02241 -0.00203 0.00540 4 R4 0.00346 0.00489 0.00115 0.01110 5 R5 0.00043 0.02565 0.00182 0.01215 6 R6 0.01019 -0.03462 -0.00036 0.01409 7 R7 -0.00111 -0.00713 0.00174 0.01630 8 R8 -0.01779 0.01615 0.00172 0.01667 9 R9 0.00016 0.00122 -0.00106 0.01977 10 R10 -0.03891 -0.00078 0.00048 0.02190 11 R11 0.01707 0.00252 0.00230 0.02505 12 R12 -0.08747 -0.00413 0.00035 0.02718 13 R13 -0.23451 0.03777 -0.00068 0.03074 14 R14 -0.01247 -0.02904 -0.00056 0.03344 15 R15 0.00568 0.00512 -0.00105 0.03426 16 R16 -0.04065 -0.02557 0.00021 0.03744 17 R17 -0.21305 0.33112 0.00093 0.03961 18 R18 -0.16666 -0.02915 0.00008 0.03998 19 R19 0.00016 -0.00038 0.00031 0.04241 20 R20 -0.23252 -0.02741 -0.00036 0.04412 21 R21 -0.14922 0.06439 -0.00093 0.04450 22 R22 0.00026 0.00007 0.00164 0.04861 23 R23 0.00023 0.00247 0.00020 0.05118 24 R24 -0.02983 0.00277 -0.00129 0.06375 25 R25 0.00028 -0.00054 -0.00099 0.06634 26 R26 0.00026 0.00140 0.00198 0.07235 27 R27 0.00682 0.02931 -0.00020 0.07787 28 R28 0.02844 0.00547 0.00020 0.08065 29 R29 0.01974 0.02857 -0.00003 0.08146 30 A1 -0.00339 0.01389 0.00017 0.09060 31 A2 -0.00355 -0.02823 0.00019 0.11002 32 A3 0.00771 0.01492 -0.00022 0.12109 33 A4 -0.00679 -0.01142 0.00084 0.12494 34 A5 -0.00776 0.01608 0.00054 0.12762 35 A6 0.01580 -0.00444 0.00157 0.13512 36 A7 -0.00443 -0.00424 -0.00074 0.14080 37 A8 -0.00955 0.01263 0.00169 0.15089 38 A9 0.00426 -0.00077 0.00106 0.16423 39 A10 0.00539 -0.01305 0.00590 0.17357 40 A11 -0.01760 0.00292 0.00028 0.18738 41 A12 -0.00932 0.00577 0.00304 0.22137 42 A13 0.12508 -0.01101 -0.00305 0.22512 43 A14 0.08272 -0.01836 -0.00296 0.23940 44 A15 -0.00142 -0.01076 -0.00469 0.24444 45 A16 0.06109 0.00652 -0.00182 0.24917 46 A17 -0.14637 0.00701 -0.00057 0.26314 47 A18 -0.08326 -0.00245 -0.00051 0.27482 48 A19 -0.01143 -0.00106 -0.00272 0.28270 49 A20 0.05310 0.03074 -0.00249 0.28947 50 A21 0.12398 -0.04531 -0.00101 0.29372 51 A22 0.16079 -0.12314 0.00111 0.29675 52 A23 -0.04503 0.01707 -0.00031 0.30051 53 A24 -0.03266 -0.00531 0.00015 0.30675 54 A25 -0.08836 -0.06910 0.00061 0.31135 55 A26 -0.12815 0.01345 -0.00140 0.33534 56 A27 -0.02166 0.00953 0.00076 0.34525 57 A28 0.01081 -0.01111 -0.00269 0.34932 58 A29 0.01082 0.00084 0.00002 0.35639 59 A30 0.02459 0.00347 -0.00072 0.35708 60 A31 0.00056 -0.00554 -0.00194 0.44126 61 A32 -0.04094 -0.00451 -0.00137 0.56044 62 A33 -0.00635 0.00317 0.00185 0.85574 63 A34 0.00408 -0.00029 -0.00109 0.86949 64 A35 0.02057 0.00422 0.000001000.00000 65 A36 0.01070 0.01948 0.000001000.00000 66 A37 -0.01578 -0.01093 0.000001000.00000 67 A38 0.00961 0.00115 0.000001000.00000 68 A39 -0.00386 -0.00919 0.000001000.00000 69 A40 -0.00225 0.00150 0.000001000.00000 70 A41 0.00169 -0.00203 0.000001000.00000 71 A42 0.09919 -0.03953 0.000001000.00000 72 A43 -0.07079 0.03211 0.000001000.00000 73 A44 0.00347 -0.01226 0.000001000.00000 74 A45 -0.10894 0.01389 0.000001000.00000 75 A46 0.02764 -0.00920 0.000001000.00000 76 A47 -0.06732 0.01985 0.000001000.00000 77 A48 -0.00840 0.04624 0.000001000.00000 78 A49 0.05553 -0.01470 0.000001000.00000 79 A50 0.05601 -0.02351 0.000001000.00000 80 A51 -0.11209 0.05330 0.000001000.00000 81 A52 -0.01659 0.02000 0.000001000.00000 82 A53 0.01492 0.06883 0.000001000.00000 83 A54 -0.00072 -0.03858 0.000001000.00000 84 A55 0.01786 -0.16860 0.000001000.00000 85 A56 -0.00167 0.08883 0.000001000.00000 86 A57 -0.04768 -0.27037 0.000001000.00000 87 A58 -0.04598 0.21692 0.000001000.00000 88 A59 -0.03489 0.25969 0.000001000.00000 89 D1 0.01436 -0.00094 0.000001000.00000 90 D2 -0.00003 -0.01072 0.000001000.00000 91 D3 -0.15948 0.07745 0.000001000.00000 92 D4 -0.02039 0.05524 0.000001000.00000 93 D5 -0.01199 0.00901 0.000001000.00000 94 D6 -0.14418 0.08966 0.000001000.00000 95 D7 -0.00509 0.06746 0.000001000.00000 96 D8 0.00331 0.02122 0.000001000.00000 97 D9 0.01044 0.00470 0.000001000.00000 98 D10 -0.00230 0.00146 0.000001000.00000 99 D11 0.14774 0.00395 0.000001000.00000 100 D12 -0.00623 0.00622 0.000001000.00000 101 D13 0.04144 0.27659 0.000001000.00000 102 D14 0.16391 0.00574 0.000001000.00000 103 D15 0.00995 0.00801 0.000001000.00000 104 D16 0.05762 0.27839 0.000001000.00000 105 D17 -0.02234 -0.06102 0.000001000.00000 106 D18 -0.00185 -0.05342 0.000001000.00000 107 D19 0.10484 -0.05818 0.000001000.00000 108 D20 0.07262 -0.04738 0.000001000.00000 109 D21 -0.02025 -0.08364 0.000001000.00000 110 D22 0.00024 -0.07604 0.000001000.00000 111 D23 0.10692 -0.08080 0.000001000.00000 112 D24 0.07471 -0.07000 0.000001000.00000 113 D25 -0.00191 -0.01565 0.000001000.00000 114 D26 -0.00219 -0.03635 0.000001000.00000 115 D27 -0.00397 0.00679 0.000001000.00000 116 D28 -0.00425 -0.01390 0.000001000.00000 117 D29 -0.02802 0.03277 0.000001000.00000 118 D30 -0.02021 0.03838 0.000001000.00000 119 D31 -0.01889 0.04657 0.000001000.00000 120 D32 0.00221 0.03224 0.000001000.00000 121 D33 0.01002 0.03785 0.000001000.00000 122 D34 0.01134 0.04604 0.000001000.00000 123 D35 0.04036 0.02671 0.000001000.00000 124 D36 0.04817 0.03232 0.000001000.00000 125 D37 0.04949 0.04052 0.000001000.00000 126 D38 0.07137 0.01015 0.000001000.00000 127 D39 0.07917 0.01577 0.000001000.00000 128 D40 0.08050 0.02396 0.000001000.00000 129 D41 0.08688 -0.00567 0.000001000.00000 130 D42 -0.02992 0.02600 0.000001000.00000 131 D43 -0.09991 0.08626 0.000001000.00000 132 D44 0.14614 -0.00509 0.000001000.00000 133 D45 0.02934 0.02658 0.000001000.00000 134 D46 -0.04065 0.08684 0.000001000.00000 135 D47 0.08321 -0.00870 0.000001000.00000 136 D48 -0.03359 0.02296 0.000001000.00000 137 D49 -0.10358 0.08323 0.000001000.00000 138 D50 -0.00228 0.02251 0.000001000.00000 139 D51 -0.09456 0.03421 0.000001000.00000 140 D52 0.00581 -0.06174 0.000001000.00000 141 D53 0.00606 -0.04115 0.000001000.00000 142 D54 -0.01440 0.08493 0.000001000.00000 143 D55 -0.01414 0.10552 0.000001000.00000 144 D56 -0.03916 -0.02118 0.000001000.00000 145 D57 -0.03891 -0.00059 0.000001000.00000 146 D58 -0.04785 0.04208 0.000001000.00000 147 D59 -0.04759 0.06267 0.000001000.00000 148 D60 -0.00737 -0.09620 0.000001000.00000 149 D61 -0.00232 -0.09374 0.000001000.00000 150 D62 -0.00209 -0.09522 0.000001000.00000 151 D63 -0.02103 0.03980 0.000001000.00000 152 D64 -0.01598 0.04227 0.000001000.00000 153 D65 -0.01575 0.04078 0.000001000.00000 154 D66 -0.09342 0.00327 0.000001000.00000 155 D67 -0.08837 0.00574 0.000001000.00000 156 D68 -0.08814 0.00425 0.000001000.00000 157 D69 -0.12608 0.03918 0.000001000.00000 158 D70 -0.12103 0.04165 0.000001000.00000 159 D71 -0.12080 0.04016 0.000001000.00000 160 D72 -0.11890 0.04048 0.000001000.00000 161 D73 0.01500 0.03486 0.000001000.00000 162 D74 0.08010 -0.21626 0.000001000.00000 163 D75 -0.15912 0.06890 0.000001000.00000 164 D76 -0.02522 0.06329 0.000001000.00000 165 D77 0.03988 -0.18784 0.000001000.00000 166 D78 -0.08547 0.07185 0.000001000.00000 167 D79 0.04843 0.06624 0.000001000.00000 168 D80 0.11353 -0.18489 0.000001000.00000 169 D81 0.06089 -0.22444 0.000001000.00000 170 D82 0.06279 -0.18854 0.000001000.00000 171 D83 0.02514 0.03944 0.000001000.00000 172 D84 0.01007 0.03272 0.000001000.00000 173 D85 0.00831 0.02539 0.000001000.00000 174 D86 0.01854 0.03828 0.000001000.00000 175 D87 0.00347 0.03156 0.000001000.00000 176 D88 0.00172 0.02423 0.000001000.00000 177 D89 0.01180 0.03212 0.000001000.00000 178 D90 -0.00327 0.02539 0.000001000.00000 179 D91 -0.00503 0.01807 0.000001000.00000 180 D92 0.04177 -0.02577 0.000001000.00000 181 D93 0.06686 -0.02679 0.000001000.00000 182 D94 -0.01339 -0.01774 0.000001000.00000 183 D95 -0.14236 0.03101 0.000001000.00000 184 D96 0.18353 -0.10816 0.000001000.00000 185 D97 0.05456 -0.05941 0.000001000.00000 186 D98 -0.17036 0.08740 0.000001000.00000 187 D99 -0.18025 0.08857 0.000001000.00000 188 D100 0.08633 -0.05708 0.000001000.00000 189 D101 0.09410 -0.06237 0.000001000.00000 190 D102 -0.02491 0.03333 0.000001000.00000 191 D103 -0.03908 0.02475 0.000001000.00000 192 D104 -0.01657 0.05498 0.000001000.00000 193 D105 -0.03075 0.04640 0.000001000.00000 194 D106 -0.15563 0.05936 0.000001000.00000 195 D107 -0.18669 0.08254 0.000001000.00000 RFO step: Lambda0=4.610770360D-04 Lambda=-3.84861492D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.763 Iteration 1 RMS(Cart)= 0.03520749 RMS(Int)= 0.00132563 Iteration 2 RMS(Cart)= 0.00115918 RMS(Int)= 0.00038648 Iteration 3 RMS(Cart)= 0.00000228 RMS(Int)= 0.00038648 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00038648 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26422 -0.00205 0.00000 0.00034 0.00034 2.26456 R2 2.25478 0.00033 0.00000 0.00160 0.00160 2.25638 R3 2.57438 0.00332 0.00000 0.00521 0.00507 2.57945 R4 2.86047 -0.00028 0.00000 0.00289 0.00252 2.86299 R5 2.73974 -0.00049 0.00000 0.00509 0.00519 2.74493 R6 2.71042 0.00045 0.00000 -0.00959 -0.00938 2.70105 R7 2.85427 0.00191 0.00000 0.01227 0.01197 2.86623 R8 2.55993 -0.00104 0.00000 0.01218 0.01180 2.57173 R9 2.02616 -0.00010 0.00000 0.00004 0.00004 2.02620 R10 2.04486 -0.00151 0.00000 -0.00907 -0.00879 2.03607 R11 2.90276 -0.00166 0.00000 -0.00713 -0.00739 2.89537 R12 2.88548 -0.00086 0.00000 -0.01265 -0.01321 2.87227 R13 3.90742 0.00100 0.00000 0.01897 0.01881 3.92622 R14 2.65177 -0.00204 0.00000 -0.02285 -0.02293 2.62884 R15 2.02339 0.00116 0.00000 0.01983 0.01995 2.04334 R16 2.84243 0.00132 0.00000 -0.00404 -0.00372 2.83871 R17 4.92303 -0.00149 0.00000 0.14933 0.14983 5.07286 R18 3.99159 0.00267 0.00000 0.14168 0.14201 4.13360 R19 2.02453 0.00015 0.00000 0.00014 0.00014 2.02467 R20 4.46832 0.00229 0.00000 0.13664 0.13646 4.60477 R21 4.82004 0.00085 0.00000 0.05824 0.05808 4.87813 R22 2.04923 -0.00022 0.00000 0.00114 0.00114 2.05036 R23 2.05592 0.00032 0.00000 0.00125 0.00125 2.05716 R24 2.91235 -0.00117 0.00000 -0.00901 -0.00892 2.90343 R25 2.04234 0.00007 0.00000 0.00103 0.00103 2.04337 R26 2.04836 0.00003 0.00000 0.00081 0.00081 2.04917 R27 2.09483 0.00377 0.00000 0.03019 0.03076 2.12560 R28 2.82955 -0.00101 0.00000 -0.00678 -0.00645 2.82311 R29 2.00657 -0.00624 0.00000 -0.02309 -0.02349 1.98308 A1 2.18484 0.00032 0.00000 0.00123 0.00167 2.18651 A2 2.26179 -0.00014 0.00000 -0.01000 -0.00954 2.25225 A3 1.83515 -0.00020 0.00000 0.00832 0.00737 1.84252 A4 2.07345 0.00060 0.00000 -0.00079 -0.00080 2.07264 A5 2.35415 0.00009 0.00000 -0.00487 -0.00486 2.34930 A6 1.85177 -0.00072 0.00000 0.00583 0.00580 1.85757 A7 1.92981 -0.00003 0.00000 0.00299 0.00246 1.93227 A8 2.03760 -0.00033 0.00000 0.00515 0.00500 2.04261 A9 2.11163 0.00033 0.00000 -0.00356 -0.00365 2.10798 A10 2.13235 -0.00004 0.00000 -0.00316 -0.00331 2.12904 A11 1.94937 0.00001 0.00000 0.00913 0.00924 1.95861 A12 1.89781 0.00062 0.00000 -0.00070 -0.00072 1.89709 A13 1.74095 -0.00030 0.00000 -0.01818 -0.01831 1.72263 A14 1.26372 -0.00122 0.00000 -0.03574 -0.03563 1.22809 A15 1.95886 -0.00084 0.00000 -0.01572 -0.01580 1.94306 A16 1.88825 0.00070 0.00000 0.00283 0.00277 1.89101 A17 2.01812 -0.00012 0.00000 0.02339 0.02371 2.04182 A18 2.43796 0.00067 0.00000 0.00277 0.00184 2.43980 A19 2.09274 -0.00096 0.00000 -0.00009 -0.00161 2.09113 A20 2.12340 0.00071 0.00000 0.01751 0.01651 2.13991 A21 1.72318 0.00106 0.00000 -0.02610 -0.02575 1.69742 A22 2.09786 -0.00003 0.00000 -0.04328 -0.04263 2.05523 A23 2.00675 0.00054 0.00000 0.01047 0.00966 2.01642 A24 1.90979 -0.00168 0.00000 -0.02382 -0.02364 1.88614 A25 1.39607 0.00010 0.00000 -0.02057 -0.02054 1.37553 A26 1.34038 -0.00008 0.00000 -0.02734 -0.02698 1.31340 A27 2.06553 -0.00049 0.00000 -0.00164 -0.00155 2.06398 A28 2.12480 0.00038 0.00000 -0.00428 -0.00452 2.12028 A29 2.09210 0.00009 0.00000 0.00478 0.00450 2.09660 A30 1.92049 0.00021 0.00000 0.00030 0.00016 1.92065 A31 1.86106 0.00029 0.00000 0.00761 0.00774 1.86880 A32 1.97787 -0.00014 0.00000 -0.00234 -0.00236 1.97551 A33 1.85249 -0.00008 0.00000 -0.00357 -0.00358 1.84891 A34 1.90035 -0.00017 0.00000 -0.00387 -0.00381 1.89654 A35 1.94737 -0.00010 0.00000 0.00195 0.00189 1.94927 A36 1.90110 -0.00048 0.00000 0.00230 0.00168 1.90278 A37 1.93240 0.00039 0.00000 0.00167 0.00199 1.93439 A38 1.89359 -0.00010 0.00000 -0.00265 -0.00261 1.89097 A39 1.92670 -0.00020 0.00000 -0.00269 -0.00251 1.92419 A40 1.91991 0.00065 0.00000 0.00481 0.00501 1.92492 A41 1.88991 -0.00023 0.00000 -0.00342 -0.00353 1.88638 A42 2.07842 -0.00049 0.00000 -0.01664 -0.01670 2.06173 A43 1.75187 0.00040 0.00000 0.00980 0.00984 1.76171 A44 1.76840 -0.00015 0.00000 0.01545 0.01507 1.78347 A45 1.78363 -0.00058 0.00000 0.00585 0.00569 1.78932 A46 2.18323 0.00107 0.00000 0.00746 0.00786 2.19108 A47 3.52027 0.00025 0.00000 0.02526 0.02491 3.54518 A48 1.88838 -0.00035 0.00000 -0.01905 -0.01869 1.86969 A49 0.80640 -0.00045 0.00000 -0.01095 -0.01097 0.79543 A50 0.96914 -0.00051 0.00000 -0.02979 -0.02951 0.93963 A51 2.69954 0.00012 0.00000 0.05820 0.05806 2.75760 A52 1.82677 0.00166 0.00000 0.02123 0.01911 1.84589 A53 2.11935 -0.00129 0.00000 0.01183 0.01299 2.13235 A54 1.47788 -0.00097 0.00000 -0.02007 -0.02095 1.45694 A55 0.89685 0.00123 0.00000 -0.00094 -0.00150 0.89534 A56 3.94613 0.00036 0.00000 0.03305 0.03211 3.97823 A57 3.04489 0.00172 0.00000 0.06171 0.06248 3.10737 A58 1.84108 -0.00003 0.00000 0.02133 0.02141 1.86249 A59 2.22858 -0.00048 0.00000 0.00222 0.00254 2.23112 D1 -2.84745 -0.00040 0.00000 -0.03456 -0.03480 -2.88225 D2 0.34652 -0.00008 0.00000 -0.02600 -0.02594 0.32058 D3 0.15943 0.00016 0.00000 0.05978 0.05960 0.21903 D4 -1.76634 0.00079 0.00000 0.05289 0.05306 -1.71329 D5 2.62846 0.00114 0.00000 0.07194 0.07175 2.70021 D6 -3.03773 -0.00016 0.00000 0.05122 0.05079 -2.98694 D7 1.31969 0.00047 0.00000 0.04432 0.04424 1.36393 D8 -0.56869 0.00082 0.00000 0.06337 0.06293 -0.50576 D9 3.09152 -0.00091 0.00000 -0.02289 -0.02308 3.06844 D10 0.02996 -0.00063 0.00000 -0.02442 -0.02431 0.00565 D11 0.93804 -0.00045 0.00000 0.00246 0.00184 0.93988 D12 2.84387 0.00105 0.00000 0.05969 0.06031 2.90417 D13 -0.20102 -0.00067 0.00000 -0.00202 -0.00217 -0.20319 D14 -2.30260 -0.00077 0.00000 0.00479 0.00380 -2.29880 D15 -0.39677 0.00073 0.00000 0.06203 0.06226 -0.33451 D16 2.84152 -0.00099 0.00000 0.00032 -0.00022 2.84131 D17 3.10784 -0.00036 0.00000 -0.04098 -0.04086 3.06697 D18 0.93669 0.00026 0.00000 -0.02667 -0.02649 0.91019 D19 -1.18298 0.00029 0.00000 -0.04373 -0.04383 -1.22681 D20 -1.46291 -0.00020 0.00000 -0.02410 -0.02377 -1.48667 D21 -0.09338 -0.00104 0.00000 -0.07017 -0.07006 -0.16344 D22 -2.26453 -0.00042 0.00000 -0.05587 -0.05569 -2.32022 D23 1.89899 -0.00039 0.00000 -0.07292 -0.07302 1.82597 D24 1.61906 -0.00088 0.00000 -0.05329 -0.05296 1.56610 D25 -0.17602 0.00045 0.00000 0.00988 0.01011 -0.16591 D26 2.92388 -0.00010 0.00000 -0.02166 -0.02139 2.90249 D27 3.02596 0.00112 0.00000 0.03946 0.03969 3.06565 D28 -0.15732 0.00057 0.00000 0.00791 0.00819 -0.14913 D29 -1.03125 0.00015 0.00000 -0.00357 -0.00347 -1.03472 D30 3.13019 0.00048 0.00000 -0.00280 -0.00272 3.12747 D31 1.05852 0.00060 0.00000 0.00202 0.00202 1.06054 D32 3.08641 0.00027 0.00000 -0.00396 -0.00399 3.08242 D33 0.96466 0.00060 0.00000 -0.00319 -0.00324 0.96143 D34 -1.10701 0.00071 0.00000 0.00163 0.00150 -1.10551 D35 0.90894 0.00012 0.00000 -0.01367 -0.01367 0.89527 D36 -1.21281 0.00045 0.00000 -0.01290 -0.01291 -1.22572 D37 2.99871 0.00057 0.00000 -0.00808 -0.00818 2.99053 D38 0.44581 -0.00087 0.00000 -0.05959 -0.05951 0.38630 D39 -1.67593 -0.00055 0.00000 -0.05882 -0.05876 -1.73469 D40 2.53558 -0.00043 0.00000 -0.05400 -0.05402 2.48156 D41 -2.43477 0.00030 0.00000 0.04231 0.04235 -2.39243 D42 -0.52657 0.00020 0.00000 0.05111 0.05094 -0.47564 D43 1.54968 -0.00021 0.00000 0.02760 0.02796 1.57763 D44 -0.39588 0.00042 0.00000 0.04520 0.04528 -0.35060 D45 1.51232 0.00032 0.00000 0.05400 0.05387 1.56619 D46 -2.69462 -0.00009 0.00000 0.03049 0.03089 -2.66373 D47 1.81765 -0.00021 0.00000 0.04438 0.04469 1.86234 D48 -2.55733 -0.00031 0.00000 0.05317 0.05328 -2.50405 D49 -0.48108 -0.00072 0.00000 0.02967 0.03030 -0.45079 D50 2.59519 -0.00006 0.00000 0.04467 0.04509 2.64028 D51 0.87674 0.00046 0.00000 0.08706 0.08745 0.96418 D52 3.05389 -0.00145 0.00000 -0.05639 -0.05627 2.99762 D53 -0.04682 -0.00092 0.00000 -0.02523 -0.02499 -0.07182 D54 -0.47214 -0.00047 0.00000 0.03120 0.03136 -0.44077 D55 2.71034 0.00006 0.00000 0.06235 0.06264 2.77298 D56 0.98650 0.00034 0.00000 -0.00728 -0.00781 0.97869 D57 -2.11422 0.00088 0.00000 0.02387 0.02347 -2.09075 D58 1.14712 -0.00016 0.00000 -0.02225 -0.02194 1.12518 D59 -1.95359 0.00037 0.00000 0.00891 0.00934 -1.94425 D60 2.42930 0.00067 0.00000 -0.06256 -0.06279 2.36651 D61 -1.85214 0.00084 0.00000 -0.06250 -0.06273 -1.91487 D62 0.29711 0.00083 0.00000 -0.05612 -0.05633 0.24078 D63 -1.07911 0.00129 0.00000 0.01873 0.01896 -1.06015 D64 0.92264 0.00146 0.00000 0.01878 0.01902 0.94166 D65 3.07189 0.00145 0.00000 0.02516 0.02541 3.09731 D66 0.78621 -0.00055 0.00000 -0.01693 -0.01680 0.76941 D67 2.78796 -0.00038 0.00000 -0.01687 -0.01674 2.77123 D68 -1.34597 -0.00039 0.00000 -0.01050 -0.01034 -1.35631 D69 0.37788 0.00071 0.00000 0.00302 0.00273 0.38061 D70 2.37964 0.00088 0.00000 0.00308 0.00279 2.38242 D71 -1.75430 0.00087 0.00000 0.00946 0.00918 -1.74511 D72 1.33905 0.00083 0.00000 0.04164 0.04170 1.38075 D73 -0.64058 -0.00117 0.00000 -0.01286 -0.01264 -0.65322 D74 2.78196 0.00012 0.00000 0.00730 0.00737 2.78933 D75 -0.86156 0.00211 0.00000 0.06669 0.06658 -0.79499 D76 -2.84119 0.00011 0.00000 0.01220 0.01224 -2.82895 D77 0.58135 0.00140 0.00000 0.03236 0.03225 0.61360 D78 -2.83564 0.00144 0.00000 0.06093 0.06092 -2.77472 D79 1.46792 -0.00056 0.00000 0.00643 0.00659 1.47450 D80 -1.39273 0.00072 0.00000 0.02659 0.02660 -1.36613 D81 -0.41421 0.00021 0.00000 0.01785 0.01710 -0.39711 D82 1.66557 0.00099 0.00000 0.02106 0.02154 1.68711 D83 0.45608 -0.00032 0.00000 0.04541 0.04512 0.50121 D84 2.58129 -0.00028 0.00000 0.04728 0.04710 2.62839 D85 -1.61728 -0.00028 0.00000 0.04440 0.04431 -1.57297 D86 -1.68727 -0.00037 0.00000 0.04947 0.04930 -1.63797 D87 0.43794 -0.00034 0.00000 0.05134 0.05127 0.48921 D88 2.52254 -0.00034 0.00000 0.04845 0.04849 2.57103 D89 2.55702 -0.00010 0.00000 0.05508 0.05491 2.61193 D90 -1.60096 -0.00007 0.00000 0.05695 0.05689 -1.54407 D91 0.48365 -0.00007 0.00000 0.05407 0.05410 0.53776 D92 2.14738 -0.00058 0.00000 -0.01225 -0.01232 2.13505 D93 1.63751 -0.00015 0.00000 -0.01569 -0.01536 1.62215 D94 0.58322 -0.00051 0.00000 -0.07442 -0.07458 0.50863 D95 -2.97619 -0.00021 0.00000 -0.01181 -0.01248 -2.98867 D96 2.99684 -0.00032 0.00000 -0.07374 -0.07390 2.92294 D97 -0.56256 -0.00002 0.00000 -0.01113 -0.01179 -0.57436 D98 -2.99725 -0.00029 0.00000 -0.00694 -0.00721 -3.00446 D99 3.11740 -0.00057 0.00000 -0.01258 -0.01269 3.10471 D100 2.56068 -0.00044 0.00000 -0.06546 -0.06542 2.49526 D101 2.25657 -0.00017 0.00000 -0.06787 -0.06755 2.18903 D102 -0.99804 -0.00074 0.00000 -0.02002 -0.01970 -1.01774 D103 -1.30784 -0.00131 0.00000 -0.02454 -0.02417 -1.33201 D104 -1.21136 -0.00084 0.00000 -0.02459 -0.02396 -1.23531 D105 -1.52116 -0.00141 0.00000 -0.02910 -0.02843 -1.54959 D106 2.62115 0.00065 0.00000 0.06887 0.06842 2.68957 D107 2.32028 -0.00009 0.00000 0.05690 0.05665 2.37693 Item Value Threshold Converged? Maximum Force 0.006242 0.000450 NO RMS Force 0.000966 0.000300 NO Maximum Displacement 0.211094 0.001800 NO RMS Displacement 0.035364 0.001200 NO Predicted change in Energy=-2.048543D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.463975 1.313755 -0.929065 2 8 0 0.753154 5.602571 -0.352661 3 6 0 0.890405 4.437845 -0.576871 4 6 0 0.329584 2.195661 -0.760076 5 8 0 -0.116385 3.571735 -0.892163 6 6 0 4.375330 3.823743 -1.294016 7 6 0 3.455732 4.262555 -0.170496 8 6 0 4.315262 1.684719 -0.293606 9 6 0 4.686086 2.500332 -1.357789 10 1 0 4.691792 4.518381 -2.047000 11 1 0 5.142954 2.074161 -2.228174 12 1 0 4.427803 0.612283 -0.373586 13 1 0 3.320422 5.331241 -0.148586 14 6 0 4.111610 2.212371 1.098033 15 1 0 3.206502 1.793890 1.525689 16 1 0 4.931780 1.834873 1.706206 17 6 0 4.020083 3.744952 1.156577 18 1 0 3.396523 4.051217 1.985189 19 1 0 5.005084 4.175286 1.299573 20 6 0 2.167176 3.627225 -0.666672 21 1 0 2.323104 3.597254 -1.780225 22 6 0 1.691605 2.251563 -0.330232 23 1 0 2.178239 1.424027 0.093581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.495285 0.000000 3 C 3.423204 1.194024 0.000000 4 C 1.198353 3.457229 2.318507 0.000000 5 O 2.284875 2.274083 1.364984 1.452555 0.000000 6 C 5.463708 4.143735 3.610558 4.393610 4.516692 7 C 4.963361 3.022044 2.603223 3.793739 3.709185 8 C 4.835549 5.295438 4.403362 4.045280 4.853720 9 C 5.302348 5.109023 4.332549 4.407856 4.942513 10 H 6.172628 4.422569 4.076556 5.106864 5.034715 11 H 5.805476 5.936123 5.137896 5.033746 5.629236 12 H 4.972938 6.197294 5.214349 4.410426 5.447653 13 H 5.574137 2.589619 2.624227 4.376174 3.931973 14 C 5.084546 4.987704 4.258427 4.213854 4.866692 15 H 4.441706 4.904403 4.095799 3.696323 4.477535 16 H 6.027470 5.991276 5.321712 5.233825 5.937355 17 C 5.510662 4.049860 3.644150 4.437752 4.619276 18 H 5.557879 3.854820 3.604755 4.515050 4.566133 19 H 6.562453 4.779741 4.529964 5.479176 5.603341 20 C 3.513396 2.449501 1.515030 2.331276 2.295338 21 H 3.702249 2.919585 2.051166 2.641835 2.596231 22 C 2.425821 3.480007 2.341492 1.429333 2.308126 23 H 2.835359 4.437367 3.345314 2.177539 3.293879 6 7 8 9 10 6 C 0.000000 7 C 1.516745 0.000000 8 C 2.362172 2.720145 0.000000 9 C 1.360902 2.455375 1.391122 0.000000 10 H 1.072219 2.261539 3.353477 2.132502 0.000000 11 H 2.126719 3.445261 2.139928 1.071410 2.492104 12 H 3.341170 3.782942 1.081286 2.144783 4.257652 13 H 2.167347 1.077441 3.782574 3.367678 2.478986 14 C 2.896198 2.498518 1.502181 2.538504 3.942781 15 H 3.665679 3.005572 2.133331 3.317028 4.732129 16 H 3.642330 3.405050 2.098067 3.145038 4.620104 17 C 2.477461 1.532164 2.536675 2.883518 3.363375 18 H 3.429722 2.166828 3.411349 3.904321 4.260811 19 H 2.692002 2.137571 3.035951 3.157341 3.378671 20 C 2.303937 1.519938 2.920065 2.844720 3.012167 21 H 2.121163 2.077667 3.136323 2.639199 2.555450 22 C 3.256227 2.679879 2.684443 3.175638 4.133628 23 H 3.537128 3.123934 2.187405 3.090987 4.524938 11 12 13 14 15 11 H 0.000000 12 H 2.467392 0.000000 13 H 4.272573 4.852368 0.000000 14 C 3.485172 2.196798 3.450708 0.000000 15 H 4.233188 2.548532 3.915230 1.085005 0.000000 16 H 3.947302 2.464600 4.273326 1.088604 1.735180 17 C 3.938136 3.510164 2.170090 1.536427 2.145880 18 H 4.971036 4.295768 2.489427 2.163273 2.311444 19 H 4.108373 3.978404 2.504293 2.166091 2.992837 20 C 3.702100 3.779709 2.121806 2.982753 3.041013 21 H 3.236050 3.913878 2.581395 3.660741 3.868021 22 C 3.942774 3.189968 3.488618 2.810320 2.439021 23 H 3.821355 2.436742 4.077934 2.316966 1.801404 16 17 18 19 20 16 H 0.000000 17 C 2.186706 0.000000 18 H 2.710540 1.081306 0.000000 19 H 2.376605 1.084372 1.752978 0.000000 20 C 4.060309 2.602184 2.953545 3.495742 0.000000 21 H 4.697487 3.395049 3.941656 4.124597 1.124817 22 C 3.849604 3.140482 3.392149 4.163667 1.493923 23 H 3.217350 3.147863 3.458977 4.124911 2.330705 21 22 23 21 H 0.000000 22 C 2.076573 0.000000 23 H 2.873160 1.049403 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.720065 2.051982 0.013990 2 8 0 -1.732075 -2.328773 -0.187117 3 6 0 -1.549887 -1.165000 0.008160 4 6 0 -1.973716 1.114439 0.008669 5 8 0 -2.530128 -0.222287 0.124786 6 6 0 1.816296 -0.735090 1.241090 7 6 0 1.053324 -1.172365 0.005298 8 6 0 2.062010 1.349277 0.157164 9 6 0 2.205436 0.567703 1.299002 10 1 0 1.962830 -1.408653 2.062366 11 1 0 2.550731 1.008457 2.212471 12 1 0 2.235715 2.415210 0.210014 13 1 0 0.848450 -2.230148 0.005991 14 6 0 2.039859 0.764694 -1.226426 15 1 0 1.243500 1.216711 -1.808432 16 1 0 2.968748 1.058174 -1.712320 17 6 0 1.851281 -0.760086 -1.235998 18 1 0 1.343657 -1.068709 -2.139488 19 1 0 2.813919 -1.258242 -1.203892 20 6 0 -0.248776 -0.432675 0.265309 21 1 0 -0.265479 -0.355415 1.387344 22 6 0 -0.568870 0.951056 -0.197977 23 1 0 0.034339 1.723517 -0.573065 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3108294 0.6840368 0.5483219 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 798.7864114900 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 4.34D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\final project\Dielsalder_react_prod_ENDO_Qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999865 -0.016353 -0.000206 0.001444 Ang= -1.88 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.527401394 A.U. after 15 cycles NFock= 15 Conv=0.51D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000351702 0.000492528 -0.000103042 2 8 0.000377073 -0.000438795 -0.000334971 3 6 -0.001782671 -0.002343139 -0.001592070 4 6 0.000277352 -0.003530426 0.004049188 5 8 0.001674865 0.000934459 0.000583956 6 6 -0.000116213 0.001071777 -0.000130017 7 6 0.002471953 -0.000097960 0.000035557 8 6 0.002366276 -0.007658144 0.002584091 9 6 0.000860628 0.001379277 0.000711447 10 1 -0.000969687 -0.000199691 -0.000658763 11 1 0.000090774 0.000012260 0.000161060 12 1 -0.001059492 0.005494753 -0.002396500 13 1 0.001568287 0.002822466 -0.000774377 14 6 -0.000495460 -0.001990121 0.001016332 15 1 0.001179260 -0.000921263 0.000514950 16 1 0.000878498 0.001025302 -0.000742710 17 6 -0.000992695 -0.000490255 -0.000315664 18 1 -0.000415976 -0.000469968 -0.000299650 19 1 -0.000404798 0.000478321 0.000555407 20 6 -0.003576458 -0.006844916 0.001522741 21 1 0.001299097 0.002533690 0.000037192 22 6 0.001648089 0.010130905 -0.008297152 23 1 -0.004527000 -0.001391061 0.003872995 ------------------------------------------------------------------- Cartesian Forces: Max 0.010130905 RMS 0.002610490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004889732 RMS 0.000731054 Search for a saddle point. Step number 78 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 77 78 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00905 0.00250 0.00531 0.01102 0.01185 Eigenvalues --- 0.01410 0.01605 0.01701 0.01974 0.02213 Eigenvalues --- 0.02444 0.02706 0.03064 0.03357 0.03388 Eigenvalues --- 0.03729 0.03961 0.04004 0.04224 0.04405 Eigenvalues --- 0.04434 0.04846 0.05123 0.06306 0.06644 Eigenvalues --- 0.07227 0.07789 0.08079 0.08137 0.09050 Eigenvalues --- 0.10997 0.12101 0.12480 0.12702 0.13463 Eigenvalues --- 0.14042 0.14913 0.16395 0.17250 0.18588 Eigenvalues --- 0.21992 0.22424 0.23870 0.24448 0.24919 Eigenvalues --- 0.26263 0.27479 0.28249 0.28886 0.29339 Eigenvalues --- 0.29670 0.30049 0.30669 0.31132 0.33616 Eigenvalues --- 0.34573 0.34965 0.35641 0.35711 0.44590 Eigenvalues --- 0.56036 0.85588 0.869541000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R17 D16 D13 A57 A59 1 0.32489 0.27951 0.27891 -0.26193 0.23801 D81 D74 A58 D82 D77 1 -0.23143 -0.22348 0.19585 -0.19338 -0.19013 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00005 0.00673 -0.00025 -0.00905 2 R2 -0.00006 0.00781 0.00258 0.00250 3 R3 -0.00353 -0.03141 -0.00124 0.00531 4 R4 0.00414 0.00499 0.00113 0.01102 5 R5 0.00452 0.02946 0.00119 0.01185 6 R6 0.00636 -0.03919 0.00004 0.01410 7 R7 0.00141 -0.01165 0.00084 0.01605 8 R8 -0.01629 0.01567 0.00029 0.01701 9 R9 -0.00006 0.00128 -0.00113 0.01974 10 R10 -0.03848 0.00792 -0.00028 0.02213 11 R11 0.01709 0.00546 0.00228 0.02444 12 R12 -0.09080 0.00646 0.00028 0.02706 13 R13 -0.22912 0.02721 0.00043 0.03064 14 R14 -0.01479 -0.02574 0.00060 0.03357 15 R15 0.00497 -0.00801 -0.00075 0.03388 16 R16 -0.04130 -0.02790 0.00054 0.03729 17 R17 -0.20386 0.32489 -0.00051 0.03961 18 R18 -0.16513 -0.00351 0.00069 0.04004 19 R19 -0.00006 -0.00041 0.00048 0.04224 20 R20 -0.22348 -0.01281 -0.00006 0.04405 21 R21 -0.13838 0.06120 0.00003 0.04434 22 R22 -0.00009 -0.00072 0.00184 0.04846 23 R23 -0.00009 0.00217 0.00090 0.05123 24 R24 -0.02920 0.00663 -0.00019 0.06306 25 R25 -0.00011 -0.00108 0.00100 0.06644 26 R26 -0.00010 0.00144 0.00163 0.07227 27 R27 0.01416 0.02463 -0.00088 0.07789 28 R28 0.02324 -0.00164 -0.00101 0.08079 29 R29 0.02153 0.04005 -0.00100 0.08137 30 A1 -0.00198 0.01737 0.00158 0.09050 31 A2 -0.00411 -0.03245 0.00180 0.10997 32 A3 0.00721 0.01589 0.00059 0.12101 33 A4 -0.00282 -0.01351 -0.00107 0.12480 34 A5 -0.00427 0.02061 -0.00085 0.12702 35 A6 0.00854 -0.00696 -0.00105 0.13463 36 A7 -0.00299 -0.00385 0.00049 0.14042 37 A8 -0.00750 0.01080 -0.00025 0.14913 38 A9 0.00342 0.00017 0.00218 0.16395 39 A10 0.00419 -0.01311 -0.00118 0.17250 40 A11 -0.01607 0.00134 0.00306 0.18588 41 A12 -0.01244 0.00739 0.00015 0.21992 42 A13 0.12673 -0.01543 0.00184 0.22424 43 A14 0.07912 -0.02327 0.00059 0.23870 44 A15 -0.00222 -0.00656 0.00187 0.24448 45 A16 0.05943 0.01030 0.00102 0.24919 46 A17 -0.14431 0.00241 0.00026 0.26263 47 A18 -0.08335 -0.00705 -0.00369 0.27479 48 A19 -0.00854 -0.00922 -0.00181 0.28249 49 A20 0.05322 0.02716 -0.00146 0.28886 50 A21 0.12315 -0.04828 -0.00105 0.29339 51 A22 0.15796 -0.11834 0.00067 0.29670 52 A23 -0.04624 0.01687 -0.00019 0.30049 53 A24 -0.03151 0.00096 -0.00019 0.30669 54 A25 -0.09125 -0.06571 -0.00023 0.31132 55 A26 -0.13174 0.01471 0.00209 0.33616 56 A27 -0.02275 0.01408 -0.00101 0.34573 57 A28 0.01086 -0.01274 0.00000 0.34965 58 A29 0.01173 -0.00269 -0.00010 0.35641 59 A30 0.02576 0.00357 -0.00020 0.35711 60 A31 -0.00144 -0.00621 0.00304 0.44590 61 A32 -0.03953 -0.00637 -0.00158 0.56036 62 A33 -0.00635 0.00427 -0.00055 0.85588 63 A34 0.00192 0.00246 -0.00120 0.86954 64 A35 0.02225 0.00298 0.000001000.00000 65 A36 0.00864 0.02264 0.000001000.00000 66 A37 -0.01661 -0.01035 0.000001000.00000 67 A38 0.01167 -0.00097 0.000001000.00000 68 A39 -0.00350 -0.00824 0.000001000.00000 69 A40 -0.00144 -0.00101 0.000001000.00000 70 A41 0.00134 -0.00230 0.000001000.00000 71 A42 0.09750 -0.03563 0.000001000.00000 72 A43 -0.06419 0.03033 0.000001000.00000 73 A44 -0.00073 -0.01286 0.000001000.00000 74 A45 -0.10668 0.00296 0.000001000.00000 75 A46 0.02861 -0.00922 0.000001000.00000 76 A47 -0.06492 0.01747 0.000001000.00000 77 A48 -0.01450 0.05748 0.000001000.00000 78 A49 0.05146 -0.00545 0.000001000.00000 79 A50 0.04897 -0.01196 0.000001000.00000 80 A51 -0.11325 0.05331 0.000001000.00000 81 A52 -0.00737 0.02428 0.000001000.00000 82 A53 0.01226 0.06282 0.000001000.00000 83 A54 0.00045 -0.03782 0.000001000.00000 84 A55 0.01584 -0.15440 0.000001000.00000 85 A56 0.00489 0.08710 0.000001000.00000 86 A57 -0.04807 -0.26193 0.000001000.00000 87 A58 -0.04148 0.19585 0.000001000.00000 88 A59 -0.03583 0.23801 0.000001000.00000 89 D1 0.01882 0.00215 0.000001000.00000 90 D2 0.00104 -0.00960 0.000001000.00000 91 D3 -0.15924 0.07645 0.000001000.00000 92 D4 -0.02913 0.06790 0.000001000.00000 93 D5 -0.01463 0.01042 0.000001000.00000 94 D6 -0.14043 0.09129 0.000001000.00000 95 D7 -0.01031 0.08274 0.000001000.00000 96 D8 0.00418 0.02527 0.000001000.00000 97 D9 0.01113 -0.00333 0.000001000.00000 98 D10 -0.00417 -0.00601 0.000001000.00000 99 D11 0.16036 -0.00915 0.000001000.00000 100 D12 -0.00986 0.01698 0.000001000.00000 101 D13 0.03822 0.27891 0.000001000.00000 102 D14 0.17949 -0.00855 0.000001000.00000 103 D15 0.00927 0.01758 0.000001000.00000 104 D16 0.05734 0.27951 0.000001000.00000 105 D17 -0.02378 -0.06097 0.000001000.00000 106 D18 -0.00116 -0.05880 0.000001000.00000 107 D19 0.10337 -0.05676 0.000001000.00000 108 D20 0.07697 -0.04748 0.000001000.00000 109 D21 -0.02222 -0.08822 0.000001000.00000 110 D22 0.00040 -0.08605 0.000001000.00000 111 D23 0.10493 -0.08401 0.000001000.00000 112 D24 0.07853 -0.07473 0.000001000.00000 113 D25 -0.00176 -0.01490 0.000001000.00000 114 D26 -0.00379 -0.03616 0.000001000.00000 115 D27 -0.00329 0.01195 0.000001000.00000 116 D28 -0.00532 -0.00930 0.000001000.00000 117 D29 -0.03053 0.03888 0.000001000.00000 118 D30 -0.02126 0.04085 0.000001000.00000 119 D31 -0.02035 0.05028 0.000001000.00000 120 D32 0.00005 0.03641 0.000001000.00000 121 D33 0.00932 0.03839 0.000001000.00000 122 D34 0.01024 0.04781 0.000001000.00000 123 D35 0.03989 0.02587 0.000001000.00000 124 D36 0.04916 0.02784 0.000001000.00000 125 D37 0.05007 0.03727 0.000001000.00000 126 D38 0.06481 0.00994 0.000001000.00000 127 D39 0.07408 0.01192 0.000001000.00000 128 D40 0.07499 0.02134 0.000001000.00000 129 D41 0.08519 0.00091 0.000001000.00000 130 D42 -0.01999 0.02431 0.000001000.00000 131 D43 -0.09531 0.08941 0.000001000.00000 132 D44 0.14467 -0.00105 0.000001000.00000 133 D45 0.03949 0.02236 0.000001000.00000 134 D46 -0.03582 0.08746 0.000001000.00000 135 D47 0.07942 0.00095 0.000001000.00000 136 D48 -0.02576 0.02436 0.000001000.00000 137 D49 -0.10107 0.08946 0.000001000.00000 138 D50 0.00482 0.02002 0.000001000.00000 139 D51 -0.08630 0.03359 0.000001000.00000 140 D52 0.00304 -0.05642 0.000001000.00000 141 D53 0.00505 -0.03501 0.000001000.00000 142 D54 -0.01122 0.08738 0.000001000.00000 143 D55 -0.00920 0.10879 0.000001000.00000 144 D56 -0.04062 -0.02010 0.000001000.00000 145 D57 -0.03861 0.00131 0.000001000.00000 146 D58 -0.05362 0.04527 0.000001000.00000 147 D59 -0.05161 0.06668 0.000001000.00000 148 D60 -0.01371 -0.09424 0.000001000.00000 149 D61 -0.00894 -0.09077 0.000001000.00000 150 D62 -0.00753 -0.09560 0.000001000.00000 151 D63 -0.02233 0.03963 0.000001000.00000 152 D64 -0.01756 0.04310 0.000001000.00000 153 D65 -0.01615 0.03828 0.000001000.00000 154 D66 -0.09403 0.01035 0.000001000.00000 155 D67 -0.08926 0.01382 0.000001000.00000 156 D68 -0.08785 0.00899 0.000001000.00000 157 D69 -0.12412 0.03783 0.000001000.00000 158 D70 -0.11935 0.04129 0.000001000.00000 159 D71 -0.11794 0.03647 0.000001000.00000 160 D72 -0.12929 0.06456 0.000001000.00000 161 D73 0.01628 0.03777 0.000001000.00000 162 D74 0.08629 -0.22348 0.000001000.00000 163 D75 -0.16744 0.09791 0.000001000.00000 164 D76 -0.02187 0.07112 0.000001000.00000 165 D77 0.04814 -0.19013 0.000001000.00000 166 D78 -0.09640 0.09792 0.000001000.00000 167 D79 0.04917 0.07114 0.000001000.00000 168 D80 0.11918 -0.19012 0.000001000.00000 169 D81 0.07016 -0.23143 0.000001000.00000 170 D82 0.06940 -0.19338 0.000001000.00000 171 D83 0.03087 0.03312 0.000001000.00000 172 D84 0.01364 0.02973 0.000001000.00000 173 D85 0.01218 0.02105 0.000001000.00000 174 D86 0.02316 0.03106 0.000001000.00000 175 D87 0.00593 0.02767 0.000001000.00000 176 D88 0.00448 0.01899 0.000001000.00000 177 D89 0.01693 0.02263 0.000001000.00000 178 D90 -0.00030 0.01924 0.000001000.00000 179 D91 -0.00176 0.01056 0.000001000.00000 180 D92 0.04205 -0.02602 0.000001000.00000 181 D93 0.06787 -0.02420 0.000001000.00000 182 D94 -0.01109 -0.02637 0.000001000.00000 183 D95 -0.14145 0.02507 0.000001000.00000 184 D96 0.18281 -0.11312 0.000001000.00000 185 D97 0.05245 -0.06168 0.000001000.00000 186 D98 -0.17008 0.07500 0.000001000.00000 187 D99 -0.18167 0.07716 0.000001000.00000 188 D100 0.08446 -0.05645 0.000001000.00000 189 D101 0.09217 -0.06196 0.000001000.00000 190 D102 -0.03114 0.03165 0.000001000.00000 191 D103 -0.04670 0.02710 0.000001000.00000 192 D104 -0.02313 0.05146 0.000001000.00000 193 D105 -0.03868 0.04691 0.000001000.00000 194 D106 -0.15696 0.06776 0.000001000.00000 195 D107 -0.18986 0.09574 0.000001000.00000 RFO step: Lambda0=6.991504784D-06 Lambda=-2.54939730D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.853 Iteration 1 RMS(Cart)= 0.03295730 RMS(Int)= 0.00161425 Iteration 2 RMS(Cart)= 0.00121286 RMS(Int)= 0.00063664 Iteration 3 RMS(Cart)= 0.00000470 RMS(Int)= 0.00063662 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00063662 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26456 -0.00012 0.00000 0.00143 0.00143 2.26599 R2 2.25638 -0.00053 0.00000 0.00249 0.00249 2.25887 R3 2.57945 -0.00256 0.00000 -0.02214 -0.02257 2.55688 R4 2.86299 -0.00075 0.00000 0.00522 0.00508 2.86808 R5 2.74493 -0.00096 0.00000 0.00708 0.00702 2.75195 R6 2.70105 -0.00100 0.00000 -0.01115 -0.01076 2.69029 R7 2.86623 -0.00075 0.00000 -0.00343 -0.00367 2.86256 R8 2.57173 -0.00001 0.00000 0.00356 0.00307 2.57480 R9 2.02620 0.00005 0.00000 0.00012 0.00012 2.02632 R10 2.03607 0.00194 0.00000 0.01581 0.01563 2.05170 R11 2.89537 0.00028 0.00000 0.00206 0.00167 2.89704 R12 2.87227 0.00194 0.00000 0.02050 0.02045 2.89272 R13 3.92622 -0.00031 0.00000 -0.02320 -0.02336 3.90286 R14 2.62884 0.00087 0.00000 -0.00603 -0.00629 2.62255 R15 2.04334 -0.00489 0.00000 -0.02462 -0.02574 2.01759 R16 2.83871 -0.00019 0.00000 -0.00723 -0.00763 2.83108 R17 5.07286 0.00105 0.00000 0.06340 0.06255 5.13541 R18 4.13360 0.00223 0.00000 0.15973 0.16068 4.29427 R19 2.02467 -0.00010 0.00000 0.00006 0.00006 2.02473 R20 4.60477 0.00006 0.00000 0.14771 0.14892 4.75370 R21 4.87813 0.00080 0.00000 0.01920 0.01915 4.89728 R22 2.05036 -0.00043 0.00000 -0.00084 -0.00084 2.04952 R23 2.05716 -0.00011 0.00000 -0.00028 -0.00028 2.05688 R24 2.90343 0.00067 0.00000 -0.00105 -0.00186 2.90157 R25 2.04337 -0.00012 0.00000 -0.00061 -0.00061 2.04276 R26 2.04917 -0.00010 0.00000 0.00056 0.00056 2.04973 R27 2.12560 0.00032 0.00000 -0.00365 -0.00329 2.12230 R28 2.82311 -0.00241 0.00000 -0.01297 -0.01201 2.81110 R29 1.98308 0.00106 0.00000 0.01536 0.01669 1.99977 A1 2.18651 -0.00004 0.00000 0.00549 0.00582 2.19233 A2 2.25225 -0.00073 0.00000 -0.01830 -0.01796 2.23430 A3 1.84252 0.00076 0.00000 0.01298 0.01231 1.85484 A4 2.07264 -0.00060 0.00000 -0.00615 -0.00627 2.06637 A5 2.34930 0.00080 0.00000 0.00453 0.00435 2.35365 A6 1.85757 -0.00021 0.00000 0.00216 0.00247 1.86004 A7 1.93227 -0.00037 0.00000 0.00349 0.00279 1.93506 A8 2.04261 -0.00044 0.00000 -0.00068 -0.00095 2.04166 A9 2.10798 0.00018 0.00000 -0.00015 -0.00013 2.10785 A10 2.12904 0.00025 0.00000 -0.00127 -0.00131 2.12773 A11 1.95861 -0.00082 0.00000 -0.00130 -0.00131 1.95730 A12 1.89709 0.00056 0.00000 0.00424 0.00434 1.90142 A13 1.72263 -0.00020 0.00000 -0.02110 -0.02139 1.70125 A14 1.22809 -0.00051 0.00000 -0.03286 -0.03308 1.19502 A15 1.94306 0.00047 0.00000 0.00586 0.00551 1.94857 A16 1.89101 0.00045 0.00000 0.01126 0.01146 1.90247 A17 2.04182 -0.00061 0.00000 -0.00199 -0.00180 2.04002 A18 2.43980 -0.00024 0.00000 -0.01454 -0.01477 2.42503 A19 2.09113 -0.00043 0.00000 -0.01047 -0.01043 2.08070 A20 2.13991 0.00001 0.00000 0.00393 0.00396 2.14387 A21 1.69742 -0.00052 0.00000 -0.01771 -0.01744 1.67998 A22 2.05523 -0.00021 0.00000 -0.00849 -0.00869 2.04654 A23 2.01642 0.00046 0.00000 0.01388 0.01339 2.02980 A24 1.88614 0.00011 0.00000 0.00354 0.00262 1.88876 A25 1.37553 0.00043 0.00000 -0.00725 -0.00654 1.36899 A26 1.31340 0.00017 0.00000 -0.02000 -0.01968 1.29371 A27 2.06398 0.00047 0.00000 0.01037 0.01008 2.07406 A28 2.12028 -0.00018 0.00000 -0.00673 -0.00663 2.11365 A29 2.09660 -0.00031 0.00000 -0.00482 -0.00478 2.09182 A30 1.92065 -0.00016 0.00000 -0.00149 -0.00138 1.91927 A31 1.86880 0.00027 0.00000 0.00461 0.00458 1.87338 A32 1.97551 -0.00045 0.00000 -0.00317 -0.00331 1.97220 A33 1.84891 -0.00005 0.00000 -0.00013 -0.00015 1.84877 A34 1.89654 0.00045 0.00000 0.00463 0.00467 1.90121 A35 1.94927 -0.00004 0.00000 -0.00436 -0.00431 1.94496 A36 1.90278 0.00032 0.00000 0.00775 0.00741 1.91019 A37 1.93439 0.00020 0.00000 0.00364 0.00362 1.93802 A38 1.89097 -0.00041 0.00000 -0.00698 -0.00681 1.88416 A39 1.92419 -0.00025 0.00000 0.00304 0.00301 1.92719 A40 1.92492 0.00011 0.00000 -0.00539 -0.00520 1.91972 A41 1.88638 0.00003 0.00000 -0.00241 -0.00245 1.88393 A42 2.06173 0.00023 0.00000 -0.00228 -0.00269 2.05904 A43 1.76171 0.00002 0.00000 -0.00395 -0.00408 1.75763 A44 1.78347 -0.00060 0.00000 0.00910 0.00867 1.79214 A45 1.78932 -0.00143 0.00000 -0.02507 -0.02509 1.76423 A46 2.19108 0.00066 0.00000 0.01104 0.01161 2.20269 A47 3.54518 -0.00059 0.00000 0.00515 0.00459 3.54977 A48 1.86969 0.00106 0.00000 0.00862 0.00835 1.87804 A49 0.79543 0.00109 0.00000 0.01899 0.01903 0.81446 A50 0.93963 0.00147 0.00000 0.01298 0.01312 0.95275 A51 2.75760 -0.00024 0.00000 0.04179 0.04287 2.80047 A52 1.84589 0.00049 0.00000 0.02118 0.01840 1.86429 A53 2.13235 -0.00103 0.00000 -0.04991 -0.04945 2.08289 A54 1.45694 -0.00018 0.00000 -0.01159 -0.01242 1.44451 A55 0.89534 0.00082 0.00000 0.05547 0.05565 0.95100 A56 3.97823 -0.00055 0.00000 -0.02872 -0.03105 3.94718 A57 3.10737 0.00031 0.00000 0.09071 0.08929 3.19666 A58 1.86249 -0.00108 0.00000 -0.06094 -0.06068 1.80181 A59 2.23112 -0.00222 0.00000 -0.08680 -0.08626 2.14487 D1 -2.88225 0.00006 0.00000 -0.01676 -0.01699 -2.89924 D2 0.32058 0.00015 0.00000 -0.01889 -0.01926 0.30132 D3 0.21903 -0.00055 0.00000 0.03458 0.03438 0.25341 D4 -1.71329 0.00107 0.00000 0.06827 0.06814 -1.64515 D5 2.70021 0.00000 0.00000 0.05965 0.05978 2.75999 D6 -2.98694 -0.00061 0.00000 0.03802 0.03790 -2.94904 D7 1.36393 0.00102 0.00000 0.07172 0.07165 1.43558 D8 -0.50576 -0.00005 0.00000 0.06310 0.06330 -0.44246 D9 3.06844 -0.00027 0.00000 -0.02993 -0.02944 3.03899 D10 0.00565 -0.00027 0.00000 -0.03604 -0.03579 -0.03014 D11 0.93988 -0.00030 0.00000 -0.01407 -0.01570 0.92418 D12 2.90417 0.00021 0.00000 0.06628 0.06658 2.97075 D13 -0.20319 -0.00010 0.00000 -0.02443 -0.02272 -0.22591 D14 -2.29880 -0.00040 0.00000 -0.00729 -0.00857 -2.30737 D15 -0.33451 0.00010 0.00000 0.07306 0.07371 -0.26080 D16 2.84131 -0.00020 0.00000 -0.01765 -0.01559 2.82572 D17 3.06697 0.00001 0.00000 -0.01882 -0.01903 3.04794 D18 0.91019 -0.00043 0.00000 -0.02843 -0.02830 0.88190 D19 -1.22681 0.00013 0.00000 -0.01735 -0.01741 -1.24422 D20 -1.48667 -0.00003 0.00000 -0.00855 -0.00840 -1.49507 D21 -0.16344 -0.00023 0.00000 -0.04490 -0.04501 -0.20844 D22 -2.32022 -0.00067 0.00000 -0.05452 -0.05427 -2.37449 D23 1.82597 -0.00011 0.00000 -0.04344 -0.04338 1.78258 D24 1.56610 -0.00027 0.00000 -0.03463 -0.03437 1.53173 D25 -0.16591 0.00026 0.00000 0.01155 0.01188 -0.15404 D26 2.90249 0.00003 0.00000 -0.00726 -0.00688 2.89562 D27 3.06565 0.00051 0.00000 0.03791 0.03810 3.10375 D28 -0.14913 0.00028 0.00000 0.01910 0.01935 -0.12978 D29 -1.03472 0.00019 0.00000 0.00779 0.00753 -1.02719 D30 3.12747 0.00016 0.00000 -0.00341 -0.00352 3.12395 D31 1.06054 0.00027 0.00000 0.00168 0.00152 1.06206 D32 3.08242 0.00052 0.00000 0.00252 0.00238 3.08480 D33 0.96143 0.00050 0.00000 -0.00868 -0.00867 0.95275 D34 -1.10551 0.00060 0.00000 -0.00359 -0.00362 -1.10913 D35 0.89527 -0.00002 0.00000 -0.01686 -0.01726 0.87801 D36 -1.22572 -0.00005 0.00000 -0.02806 -0.02832 -1.25404 D37 2.99053 0.00006 0.00000 -0.02297 -0.02327 2.96726 D38 0.38630 0.00000 0.00000 -0.04092 -0.04069 0.34560 D39 -1.73469 -0.00003 0.00000 -0.05212 -0.05175 -1.78644 D40 2.48156 0.00008 0.00000 -0.04703 -0.04670 2.43486 D41 -2.39243 0.00088 0.00000 0.05015 0.05014 -2.34229 D42 -0.47564 0.00007 0.00000 0.02812 0.02815 -0.44749 D43 1.57763 0.00075 0.00000 0.02141 0.02145 1.59908 D44 -0.35060 0.00003 0.00000 0.04305 0.04283 -0.30777 D45 1.56619 -0.00078 0.00000 0.02103 0.02084 1.58703 D46 -2.66373 -0.00010 0.00000 0.01431 0.01414 -2.64959 D47 1.86234 0.00059 0.00000 0.05947 0.05926 1.92161 D48 -2.50405 -0.00022 0.00000 0.03745 0.03727 -2.46678 D49 -0.45079 0.00046 0.00000 0.03073 0.03057 -0.42021 D50 2.64028 -0.00005 0.00000 0.02173 0.02196 2.66224 D51 0.96418 -0.00040 0.00000 0.04954 0.04879 1.01297 D52 2.99762 -0.00044 0.00000 -0.01513 -0.01496 2.98266 D53 -0.07182 -0.00022 0.00000 0.00351 0.00364 -0.06818 D54 -0.44077 -0.00022 0.00000 0.01684 0.01663 -0.42414 D55 2.77298 0.00000 0.00000 0.03548 0.03524 2.80821 D56 0.97869 -0.00004 0.00000 -0.00276 -0.00209 0.97660 D57 -2.09075 0.00018 0.00000 0.01588 0.01651 -2.07424 D58 1.12518 -0.00013 0.00000 -0.01247 -0.01229 1.11289 D59 -1.94425 0.00009 0.00000 0.00617 0.00631 -1.93794 D60 2.36651 0.00038 0.00000 -0.02917 -0.02906 2.33745 D61 -1.91487 0.00038 0.00000 -0.02757 -0.02744 -1.94231 D62 0.24078 0.00023 0.00000 -0.03186 -0.03178 0.20900 D63 -1.06015 0.00045 0.00000 -0.00224 -0.00203 -1.06218 D64 0.94166 0.00046 0.00000 -0.00064 -0.00041 0.94125 D65 3.09731 0.00030 0.00000 -0.00493 -0.00475 3.09256 D66 0.76941 0.00073 0.00000 -0.00259 -0.00311 0.76630 D67 2.77123 0.00074 0.00000 -0.00099 -0.00149 2.76973 D68 -1.35631 0.00058 0.00000 -0.00528 -0.00584 -1.36215 D69 0.38061 0.00052 0.00000 -0.00740 -0.00719 0.37342 D70 2.38242 0.00053 0.00000 -0.00580 -0.00557 2.37685 D71 -1.74511 0.00038 0.00000 -0.01009 -0.00991 -1.75503 D72 1.38075 0.00101 0.00000 0.07838 0.07812 1.45887 D73 -0.65322 0.00036 0.00000 0.00227 0.00139 -0.65183 D74 2.78933 0.00043 0.00000 0.02752 0.02797 2.81730 D75 -0.79499 0.00170 0.00000 0.09733 0.09709 -0.69790 D76 -2.82895 0.00105 0.00000 0.02122 0.02035 -2.80860 D77 0.61360 0.00112 0.00000 0.04647 0.04693 0.66053 D78 -2.77472 0.00111 0.00000 0.08492 0.08492 -2.68979 D79 1.47450 0.00045 0.00000 0.00880 0.00819 1.48269 D80 -1.36613 0.00053 0.00000 0.03405 0.03477 -1.33136 D81 -0.39711 0.00051 0.00000 0.03233 0.03280 -0.36431 D82 1.68711 0.00059 0.00000 0.02769 0.02873 1.71584 D83 0.50121 -0.00064 0.00000 0.01640 0.01658 0.51779 D84 2.62839 -0.00034 0.00000 0.02787 0.02791 2.65630 D85 -1.57297 -0.00039 0.00000 0.02341 0.02349 -1.54948 D86 -1.63797 -0.00045 0.00000 0.01709 0.01720 -1.62077 D87 0.48921 -0.00015 0.00000 0.02856 0.02853 0.51774 D88 2.57103 -0.00020 0.00000 0.02409 0.02411 2.59515 D89 2.61193 -0.00064 0.00000 0.01692 0.01701 2.62895 D90 -1.54407 -0.00034 0.00000 0.02839 0.02835 -1.51572 D91 0.53776 -0.00039 0.00000 0.02392 0.02393 0.56168 D92 2.13505 -0.00027 0.00000 -0.01326 -0.01332 2.12173 D93 1.62215 -0.00002 0.00000 -0.00803 -0.00788 1.61427 D94 0.50863 -0.00030 0.00000 -0.08423 -0.08491 0.42372 D95 -2.98867 -0.00045 0.00000 -0.03391 -0.03366 -3.02233 D96 2.92294 0.00003 0.00000 -0.06361 -0.06422 2.85873 D97 -0.57436 -0.00012 0.00000 -0.01329 -0.01297 -0.58733 D98 -3.00446 -0.00056 0.00000 -0.03777 -0.03701 -3.04147 D99 3.10471 -0.00052 0.00000 -0.03955 -0.03842 3.06628 D100 2.49526 0.00017 0.00000 -0.05101 -0.05293 2.44232 D101 2.18903 -0.00012 0.00000 -0.05522 -0.05696 2.13207 D102 -1.01774 -0.00009 0.00000 -0.01790 -0.01798 -1.03571 D103 -1.33201 0.00044 0.00000 -0.00957 -0.00995 -1.34197 D104 -1.23531 -0.00030 0.00000 -0.02633 -0.02627 -1.26159 D105 -1.54959 0.00023 0.00000 -0.01799 -0.01825 -1.56784 D106 2.68957 0.00008 0.00000 0.06950 0.06746 2.75703 D107 2.37693 0.00091 0.00000 0.08460 0.08109 2.45803 Item Value Threshold Converged? Maximum Force 0.004890 0.000450 NO RMS Force 0.000731 0.000300 NO Maximum Displacement 0.238700 0.001800 NO RMS Displacement 0.033032 0.001200 NO Predicted change in Energy=-1.540511D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.505620 1.327456 -0.820608 2 8 0 0.779990 5.615418 -0.478976 3 6 0 0.893958 4.436350 -0.639132 4 6 0 0.313359 2.197716 -0.721695 5 8 0 -0.115432 3.576740 -0.909178 6 6 0 4.364727 3.843868 -1.283048 7 6 0 3.454534 4.266537 -0.148354 8 6 0 4.346556 1.691219 -0.297072 9 6 0 4.696076 2.523981 -1.350785 10 1 0 4.640265 4.537649 -2.052812 11 1 0 5.142043 2.109824 -2.232588 12 1 0 4.469466 0.636045 -0.403876 13 1 0 3.316763 5.342908 -0.113455 14 6 0 4.117003 2.195201 1.094957 15 1 0 3.207839 1.764064 1.499696 16 1 0 4.928261 1.817475 1.714569 17 6 0 4.019064 3.725663 1.170356 18 1 0 3.403138 4.023397 2.007322 19 1 0 5.005471 4.153834 1.312411 20 6 0 2.170712 3.616343 -0.670150 21 1 0 2.375174 3.590335 -1.774150 22 6 0 1.686880 2.246465 -0.350466 23 1 0 2.129640 1.403148 0.110660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.489557 0.000000 3 C 3.414231 1.195341 0.000000 4 C 1.199109 3.457939 2.314172 0.000000 5 O 2.284594 2.267832 1.353042 1.456269 0.000000 6 C 5.501496 4.078635 3.579372 4.408913 4.503661 7 C 4.977243 3.013632 2.612710 3.804698 3.714746 8 C 4.893876 5.305923 4.424159 4.086994 4.882540 9 C 5.363804 5.064856 4.315056 4.439641 4.945091 10 H 6.189007 4.305842 4.005443 5.096006 4.984767 11 H 5.873831 5.864457 5.098829 5.060308 5.616432 12 H 5.040158 6.197744 5.223210 4.451185 5.470312 13 H 5.588786 2.577419 2.639729 4.391198 3.941128 14 C 5.078485 5.030985 4.291600 4.215203 4.882491 15 H 4.400478 4.964124 4.131554 3.674322 4.486937 16 H 6.016170 6.036901 5.354813 5.232331 5.951295 17 C 5.494370 4.096715 3.680436 4.432463 4.630410 18 H 5.526633 3.949318 3.670181 4.508589 4.591929 19 H 6.550595 4.816636 4.559920 5.475390 5.611786 20 C 3.524825 2.442736 1.517720 2.337717 2.298947 21 H 3.785345 2.884970 2.048904 2.701505 2.636566 22 C 2.423358 3.491248 2.346838 1.423639 2.308705 23 H 2.795994 4.462336 3.359972 2.150123 3.287084 6 7 8 9 10 6 C 0.000000 7 C 1.514804 0.000000 8 C 2.367779 2.729484 0.000000 9 C 1.362528 2.454337 1.387793 0.000000 10 H 1.072283 2.259739 3.357239 2.133264 0.000000 11 H 2.124325 3.441385 2.134069 1.071442 2.485647 12 H 3.327768 3.778340 1.067663 2.124215 4.239184 13 H 2.171013 1.085713 3.798555 3.373401 2.482177 14 C 2.904200 2.505019 1.498145 2.534774 3.958449 15 H 3.661644 3.006543 2.128464 3.304174 4.729158 16 H 3.661905 3.411783 2.097861 3.154276 4.655690 17 C 2.480453 1.533048 2.529735 2.873767 3.381423 18 H 3.432698 2.169953 3.411645 3.898310 4.275468 19 H 2.691289 2.133528 3.014810 3.137636 3.406672 20 C 2.289348 1.530759 2.929093 2.834428 2.976450 21 H 2.064893 2.065304 3.110426 2.589003 2.470971 22 C 3.254577 2.691866 2.717540 3.183224 4.107310 23 H 3.590981 3.165664 2.272432 3.158905 4.561683 11 12 13 14 15 11 H 0.000000 12 H 2.443066 0.000000 13 H 4.274951 4.854650 0.000000 14 C 3.482895 2.191278 3.465357 0.000000 15 H 4.217895 2.547100 3.927117 1.084561 0.000000 16 H 3.963738 2.468618 4.285706 1.088456 1.734611 17 C 3.930909 3.496685 2.181027 1.535445 2.148121 18 H 4.966124 4.292445 2.499253 2.164327 2.323879 19 H 4.094343 3.950668 2.509726 2.161690 2.996257 20 C 3.679623 3.773241 2.145779 2.987188 3.035589 21 H 3.171380 3.871891 2.591526 3.634851 3.840139 22 C 3.936904 3.215446 3.507229 2.827963 2.443179 23 H 3.881337 2.515548 4.120825 2.354952 1.795047 16 17 18 19 20 16 H 0.000000 17 C 2.182657 0.000000 18 H 2.697740 1.080982 0.000000 19 H 2.371975 1.084670 1.751396 0.000000 20 C 4.065327 2.610712 2.975470 3.500757 0.000000 21 H 4.672520 3.375027 3.942560 4.094246 1.123075 22 C 3.867163 3.152778 3.414995 4.173279 1.487568 23 H 3.252149 3.175997 3.476324 4.157028 2.347250 21 22 23 21 H 0.000000 22 C 2.075238 0.000000 23 H 2.897685 1.058233 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.744510 2.040483 0.013732 2 8 0 -1.725636 -2.326878 -0.196475 3 6 0 -1.555503 -1.159990 -0.000851 4 6 0 -1.983262 1.114118 0.028300 5 8 0 -2.531760 -0.231512 0.123950 6 6 0 1.805596 -0.822441 1.182777 7 6 0 1.055786 -1.172106 -0.086140 8 6 0 2.092344 1.331467 0.242121 9 6 0 2.214191 0.469777 1.323145 10 1 0 1.908519 -1.538586 1.974189 11 1 0 2.545378 0.845785 2.270205 12 1 0 2.270897 2.374441 0.384352 13 1 0 0.849906 -2.235558 -0.160001 14 6 0 2.047532 0.853176 -1.176917 15 1 0 1.245018 1.350896 -1.710318 16 1 0 2.969866 1.175038 -1.656959 17 6 0 1.855326 -0.665821 -1.292227 18 1 0 1.357870 -0.913732 -2.219373 19 1 0 2.819297 -1.163054 -1.286926 20 6 0 -0.244772 -0.434171 0.241313 21 1 0 -0.213390 -0.429176 1.363939 22 6 0 -0.575544 0.968755 -0.126446 23 1 0 -0.008283 1.780615 -0.499214 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3142206 0.6802291 0.5457333 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 798.2826861789 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 4.33D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\final project\Dielsalder_react_prod_ENDO_Qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999784 -0.020780 0.000302 -0.000454 Ang= -2.38 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.528375866 A.U. after 15 cycles NFock= 15 Conv=0.45D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000806782 0.000515362 0.000203142 2 8 -0.000350275 -0.000046620 -0.000507807 3 6 0.003003492 0.002424918 0.001531183 4 6 -0.001173961 -0.001427047 -0.000515095 5 8 -0.002408506 -0.001514937 -0.000267668 6 6 -0.001279578 0.000621685 -0.000413998 7 6 -0.002566760 0.001902577 0.001392464 8 6 0.001940380 0.002887580 0.000745795 9 6 0.002099293 -0.001228451 -0.000355238 10 1 0.000260457 0.000176298 0.000201523 11 1 0.000138643 0.000027122 0.000085437 12 1 -0.000161439 -0.004557770 -0.001862642 13 1 0.000729050 -0.003736448 -0.000789737 14 6 -0.000879731 -0.001616181 0.001487883 15 1 0.001385944 -0.000520902 0.000889209 16 1 0.000973044 0.000735328 -0.000759600 17 6 0.000262907 0.001377848 -0.000798905 18 1 -0.000947632 -0.000570727 -0.000490836 19 1 -0.000293732 0.000473575 0.001015941 20 6 -0.000320174 -0.003511868 0.003203392 21 1 -0.000355463 0.001067127 -0.003724346 22 6 0.002258979 0.000507453 -0.000375113 23 1 -0.003121721 0.006014077 0.000105014 ------------------------------------------------------------------- Cartesian Forces: Max 0.006014077 RMS 0.001737688 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003234414 RMS 0.000678584 Search for a saddle point. Step number 79 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 78 79 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00897 0.00138 0.00557 0.01090 0.01198 Eigenvalues --- 0.01425 0.01587 0.01810 0.02003 0.02243 Eigenvalues --- 0.02446 0.02720 0.03081 0.03346 0.03369 Eigenvalues --- 0.03721 0.03963 0.04008 0.04220 0.04406 Eigenvalues --- 0.04448 0.04842 0.05132 0.06309 0.06631 Eigenvalues --- 0.07240 0.07789 0.08082 0.08132 0.09050 Eigenvalues --- 0.10996 0.12108 0.12473 0.12652 0.13500 Eigenvalues --- 0.14110 0.14892 0.16472 0.17244 0.18595 Eigenvalues --- 0.21916 0.22425 0.23826 0.24544 0.24964 Eigenvalues --- 0.26252 0.27525 0.28216 0.28883 0.29358 Eigenvalues --- 0.29671 0.30050 0.30666 0.31132 0.33652 Eigenvalues --- 0.34636 0.35002 0.35643 0.35715 0.45003 Eigenvalues --- 0.56046 0.85599 0.869621000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R17 D13 D16 A57 A59 1 0.32750 0.27975 0.27763 -0.26670 0.24022 D81 D74 A58 D82 D77 1 -0.23525 -0.22559 0.19634 -0.19505 -0.19315 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00020 0.00649 -0.00028 -0.00897 2 R2 -0.00024 0.00786 0.00167 0.00138 3 R3 0.00185 -0.02995 -0.00047 0.00557 4 R4 0.00439 0.00349 0.00080 0.01090 5 R5 0.00933 0.03015 0.00027 0.01198 6 R6 0.00141 -0.03907 -0.00045 0.01425 7 R7 0.00315 -0.01105 0.00064 0.01587 8 R8 -0.01479 0.01694 -0.00172 0.01810 9 R9 -0.00023 0.00129 0.00065 0.02003 10 R10 -0.03664 0.00765 0.00068 0.02243 11 R11 0.01901 0.00561 -0.00013 0.02446 12 R12 -0.09227 0.00424 -0.00076 0.02720 13 R13 -0.22360 0.02690 0.00005 0.03081 14 R14 -0.01607 -0.02450 0.00084 0.03346 15 R15 0.00461 -0.00327 0.00036 0.03369 16 R16 -0.04184 -0.02672 0.00058 0.03721 17 R17 -0.19769 0.32750 -0.00039 0.03963 18 R18 -0.16492 -0.01010 -0.00019 0.04008 19 R19 -0.00024 -0.00045 0.00010 0.04220 20 R20 -0.21365 -0.02425 0.00026 0.04406 21 R21 -0.12840 0.05801 -0.00100 0.04448 22 R22 -0.00038 -0.00086 0.00012 0.04842 23 R23 -0.00034 0.00215 -0.00041 0.05132 24 R24 -0.02724 0.00862 -0.00174 0.06309 25 R25 -0.00042 -0.00107 -0.00088 0.06631 26 R26 -0.00038 0.00141 0.00173 0.07240 27 R27 0.02032 0.02675 -0.00022 0.07789 28 R28 0.01654 -0.00476 0.00013 0.08082 29 R29 0.02338 0.02968 0.00019 0.08132 30 A1 -0.00059 0.01824 -0.00064 0.09050 31 A2 -0.00427 -0.03035 -0.00035 0.10996 32 A3 0.00608 0.01278 -0.00095 0.12108 33 A4 0.00185 -0.01320 0.00122 0.12473 34 A5 0.00026 0.02088 0.00047 0.12652 35 A6 -0.00064 -0.00775 0.00298 0.13500 36 A7 -0.00080 -0.00468 -0.00167 0.14110 37 A8 -0.00645 0.01102 0.00191 0.14892 38 A9 0.00290 -0.00018 0.00131 0.16472 39 A10 0.00356 -0.01342 0.00267 0.17244 40 A11 -0.01445 0.00220 -0.00177 0.18595 41 A12 -0.01488 0.00653 0.00018 0.21916 42 A13 0.12708 -0.01444 -0.00266 0.22425 43 A14 0.07761 -0.02246 0.00000 0.23826 44 A15 -0.00181 -0.00715 -0.00398 0.24544 45 A16 0.05833 0.00882 -0.00274 0.24964 46 A17 -0.14145 0.00371 -0.00187 0.26252 47 A18 -0.08370 -0.00538 0.00091 0.27525 48 A19 -0.00921 -0.00964 0.00030 0.28216 49 A20 0.05359 0.02513 -0.00052 0.28883 50 A21 0.12154 -0.04919 0.00057 0.29358 51 A22 0.15479 -0.11560 0.00025 0.29671 52 A23 -0.04446 0.01522 0.00033 0.30050 53 A24 -0.02910 0.00359 -0.00023 0.30666 54 A25 -0.09453 -0.06495 -0.00026 0.31132 55 A26 -0.13654 0.01745 -0.00074 0.33652 56 A27 -0.02262 0.01343 0.00144 0.34636 57 A28 0.01022 -0.01223 0.00013 0.35002 58 A29 0.01202 -0.00276 0.00019 0.35643 59 A30 0.02707 0.00436 0.00017 0.35715 60 A31 -0.00277 -0.00747 0.00120 0.45003 61 A32 -0.03943 -0.00610 -0.00023 0.56046 62 A33 -0.00655 0.00453 0.00077 0.85599 63 A34 0.00011 0.00210 -0.00069 0.86962 64 A35 0.02413 0.00326 0.000001000.00000 65 A36 0.00798 0.02201 0.000001000.00000 66 A37 -0.01735 -0.01093 0.000001000.00000 67 A38 0.01294 -0.00015 0.000001000.00000 68 A39 -0.00329 -0.00790 0.000001000.00000 69 A40 -0.00116 -0.00096 0.000001000.00000 70 A41 0.00114 -0.00229 0.000001000.00000 71 A42 0.09610 -0.03400 0.000001000.00000 72 A43 -0.05939 0.02987 0.000001000.00000 73 A44 -0.00519 -0.01244 0.000001000.00000 74 A45 -0.10333 0.00321 0.000001000.00000 75 A46 0.02722 -0.01021 0.000001000.00000 76 A47 -0.06458 0.01743 0.000001000.00000 77 A48 -0.01846 0.05889 0.000001000.00000 78 A49 0.04837 -0.00642 0.000001000.00000 79 A50 0.04421 -0.01253 0.000001000.00000 80 A51 -0.11613 0.04707 0.000001000.00000 81 A52 0.00428 0.02148 0.000001000.00000 82 A53 0.01036 0.07713 0.000001000.00000 83 A54 0.00275 -0.03715 0.000001000.00000 84 A55 0.01201 -0.15738 0.000001000.00000 85 A56 0.01464 0.09861 0.000001000.00000 86 A57 -0.04330 -0.26670 0.000001000.00000 87 A58 -0.03604 0.19634 0.000001000.00000 88 A59 -0.03371 0.24022 0.000001000.00000 89 D1 0.02276 0.00284 0.000001000.00000 90 D2 0.00215 -0.00757 0.000001000.00000 91 D3 -0.15847 0.07304 0.000001000.00000 92 D4 -0.03445 0.06345 0.000001000.00000 93 D5 -0.01599 0.00456 0.000001000.00000 94 D6 -0.13702 0.08602 0.000001000.00000 95 D7 -0.01300 0.07644 0.000001000.00000 96 D8 0.00546 0.01755 0.000001000.00000 97 D9 0.01054 -0.00265 0.000001000.00000 98 D10 -0.00649 -0.00297 0.000001000.00000 99 D11 0.17256 -0.01321 0.000001000.00000 100 D12 -0.01167 0.01305 0.000001000.00000 101 D13 0.03163 0.27975 0.000001000.00000 102 D14 0.19378 -0.01533 0.000001000.00000 103 D15 0.00956 0.01093 0.000001000.00000 104 D16 0.05286 0.27763 0.000001000.00000 105 D17 -0.02373 -0.06022 0.000001000.00000 106 D18 -0.00067 -0.05730 0.000001000.00000 107 D19 0.10144 -0.05684 0.000001000.00000 108 D20 0.07986 -0.04822 0.000001000.00000 109 D21 -0.02344 -0.08588 0.000001000.00000 110 D22 -0.00038 -0.08296 0.000001000.00000 111 D23 0.10173 -0.08250 0.000001000.00000 112 D24 0.08015 -0.07388 0.000001000.00000 113 D25 -0.00255 -0.01575 0.000001000.00000 114 D26 -0.00673 -0.03534 0.000001000.00000 115 D27 -0.00279 0.00926 0.000001000.00000 116 D28 -0.00697 -0.01033 0.000001000.00000 117 D29 -0.03237 0.03983 0.000001000.00000 118 D30 -0.02220 0.04208 0.000001000.00000 119 D31 -0.02153 0.05122 0.000001000.00000 120 D32 -0.00202 0.03727 0.000001000.00000 121 D33 0.00815 0.03952 0.000001000.00000 122 D34 0.00882 0.04866 0.000001000.00000 123 D35 0.03967 0.02814 0.000001000.00000 124 D36 0.04985 0.03040 0.000001000.00000 125 D37 0.05052 0.03954 0.000001000.00000 126 D38 0.05973 0.01208 0.000001000.00000 127 D39 0.06991 0.01434 0.000001000.00000 128 D40 0.07058 0.02348 0.000001000.00000 129 D41 0.08542 -0.00180 0.000001000.00000 130 D42 -0.01330 0.02284 0.000001000.00000 131 D43 -0.09188 0.08903 0.000001000.00000 132 D44 0.14534 -0.00307 0.000001000.00000 133 D45 0.04662 0.02157 0.000001000.00000 134 D46 -0.03196 0.08776 0.000001000.00000 135 D47 0.07866 -0.00196 0.000001000.00000 136 D48 -0.02006 0.02268 0.000001000.00000 137 D49 -0.09863 0.08887 0.000001000.00000 138 D50 0.01018 0.01915 0.000001000.00000 139 D51 -0.07925 0.03253 0.000001000.00000 140 D52 -0.00085 -0.05263 0.000001000.00000 141 D53 0.00334 -0.03277 0.000001000.00000 142 D54 -0.00818 0.08812 0.000001000.00000 143 D55 -0.00398 0.10799 0.000001000.00000 144 D56 -0.04337 -0.02044 0.000001000.00000 145 D57 -0.03917 -0.00058 0.000001000.00000 146 D58 -0.06040 0.05038 0.000001000.00000 147 D59 -0.05621 0.07024 0.000001000.00000 148 D60 -0.01957 -0.09236 0.000001000.00000 149 D61 -0.01496 -0.08885 0.000001000.00000 150 D62 -0.01206 -0.09402 0.000001000.00000 151 D63 -0.02224 0.04100 0.000001000.00000 152 D64 -0.01764 0.04451 0.000001000.00000 153 D65 -0.01474 0.03934 0.000001000.00000 154 D66 -0.09439 0.01408 0.000001000.00000 155 D67 -0.08978 0.01759 0.000001000.00000 156 D68 -0.08688 0.01242 0.000001000.00000 157 D69 -0.12246 0.03618 0.000001000.00000 158 D70 -0.11785 0.03969 0.000001000.00000 159 D71 -0.11495 0.03452 0.000001000.00000 160 D72 -0.13738 0.06251 0.000001000.00000 161 D73 0.01827 0.03698 0.000001000.00000 162 D74 0.08829 -0.22559 0.000001000.00000 163 D75 -0.17383 0.09496 0.000001000.00000 164 D76 -0.01819 0.06942 0.000001000.00000 165 D77 0.05184 -0.19315 0.000001000.00000 166 D78 -0.10371 0.09664 0.000001000.00000 167 D79 0.05193 0.07110 0.000001000.00000 168 D80 0.12196 -0.19147 0.000001000.00000 169 D81 0.07483 -0.23525 0.000001000.00000 170 D82 0.07037 -0.19505 0.000001000.00000 171 D83 0.03515 0.03147 0.000001000.00000 172 D84 0.01657 0.02727 0.000001000.00000 173 D85 0.01521 0.01892 0.000001000.00000 174 D86 0.02713 0.02850 0.000001000.00000 175 D87 0.00856 0.02429 0.000001000.00000 176 D88 0.00719 0.01594 0.000001000.00000 177 D89 0.02108 0.01980 0.000001000.00000 178 D90 0.00251 0.01560 0.000001000.00000 179 D91 0.00114 0.00724 0.000001000.00000 180 D92 0.04739 -0.02512 0.000001000.00000 181 D93 0.07181 -0.02367 0.000001000.00000 182 D94 -0.00967 -0.01754 0.000001000.00000 183 D95 -0.14217 0.02690 0.000001000.00000 184 D96 0.18195 -0.10590 0.000001000.00000 185 D97 0.04945 -0.06146 0.000001000.00000 186 D98 -0.17014 0.07208 0.000001000.00000 187 D99 -0.18255 0.07477 0.000001000.00000 188 D100 0.08848 -0.05082 0.000001000.00000 189 D101 0.09623 -0.05592 0.000001000.00000 190 D102 -0.03702 0.03356 0.000001000.00000 191 D103 -0.05322 0.02971 0.000001000.00000 192 D104 -0.02868 0.05359 0.000001000.00000 193 D105 -0.04487 0.04974 0.000001000.00000 194 D106 -0.15444 0.06126 0.000001000.00000 195 D107 -0.18579 0.08929 0.000001000.00000 RFO step: Lambda0=8.733018681D-06 Lambda=-1.75017569D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.860 Iteration 1 RMS(Cart)= 0.03305753 RMS(Int)= 0.00113802 Iteration 2 RMS(Cart)= 0.00091867 RMS(Int)= 0.00037377 Iteration 3 RMS(Cart)= 0.00000091 RMS(Int)= 0.00037377 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26599 -0.00094 0.00000 0.00048 0.00048 2.26647 R2 2.25887 -0.00008 0.00000 -0.00032 -0.00032 2.25855 R3 2.55688 0.00230 0.00000 0.01141 0.01148 2.56836 R4 2.86808 0.00005 0.00000 0.00280 0.00262 2.87070 R5 2.75195 -0.00029 0.00000 0.00208 0.00225 2.75420 R6 2.69029 0.00082 0.00000 -0.00443 -0.00438 2.68591 R7 2.86256 0.00044 0.00000 0.00557 0.00558 2.86815 R8 2.57480 0.00105 0.00000 0.01444 0.01452 2.58933 R9 2.02632 0.00004 0.00000 0.00063 0.00063 2.02695 R10 2.05170 -0.00317 0.00000 -0.01599 -0.01569 2.03601 R11 2.89704 -0.00018 0.00000 -0.00233 -0.00267 2.89437 R12 2.89272 -0.00082 0.00000 -0.01508 -0.01570 2.87702 R13 3.90286 0.00150 0.00000 0.01097 0.01059 3.91344 R14 2.62255 0.00008 0.00000 -0.01058 -0.01058 2.61197 R15 2.01759 0.00317 0.00000 0.02272 0.02315 2.04074 R16 2.83108 0.00066 0.00000 0.00423 0.00490 2.83599 R17 5.13541 0.00006 0.00000 0.13551 0.13576 5.27117 R18 4.29427 0.00067 0.00000 0.12495 0.12455 4.41882 R19 2.02473 -0.00002 0.00000 -0.00023 -0.00023 2.02451 R20 4.75370 0.00234 0.00000 0.18016 0.18016 4.93386 R21 4.89728 -0.00104 0.00000 0.01397 0.01384 4.91111 R22 2.04952 -0.00062 0.00000 -0.00278 -0.00278 2.04674 R23 2.05688 0.00004 0.00000 0.00040 0.00040 2.05728 R24 2.90157 0.00017 0.00000 0.00216 0.00248 2.90405 R25 2.04276 0.00000 0.00000 0.00046 0.00046 2.04322 R26 2.04973 0.00005 0.00000 0.00035 0.00035 2.05008 R27 2.12230 0.00250 0.00000 0.03091 0.03147 2.15377 R28 2.81110 -0.00194 0.00000 -0.01931 -0.01965 2.79144 R29 1.99977 -0.00323 0.00000 -0.03195 -0.03187 1.96790 A1 2.19233 -0.00033 0.00000 -0.00161 -0.00129 2.19104 A2 2.23430 0.00059 0.00000 0.00029 0.00059 2.23489 A3 1.85484 -0.00028 0.00000 0.00116 0.00053 1.85537 A4 2.06637 0.00006 0.00000 -0.00090 -0.00077 2.06560 A5 2.35365 -0.00051 0.00000 -0.00723 -0.00710 2.34655 A6 1.86004 0.00043 0.00000 0.00831 0.00804 1.86807 A7 1.93506 -0.00088 0.00000 -0.00324 -0.00366 1.93140 A8 2.04166 0.00011 0.00000 0.00963 0.00983 2.05149 A9 2.10785 -0.00016 0.00000 -0.00542 -0.00547 2.10238 A10 2.12773 0.00005 0.00000 -0.00387 -0.00402 2.12371 A11 1.95730 -0.00029 0.00000 0.00231 0.00236 1.95965 A12 1.90142 0.00008 0.00000 -0.00293 -0.00290 1.89852 A13 1.70125 0.00027 0.00000 -0.01659 -0.01651 1.68473 A14 1.19502 -0.00009 0.00000 -0.03126 -0.03124 1.16378 A15 1.94857 -0.00033 0.00000 -0.00273 -0.00266 1.94590 A16 1.90247 0.00007 0.00000 -0.00592 -0.00610 1.89637 A17 2.04002 0.00025 0.00000 0.02452 0.02443 2.06445 A18 2.42503 0.00073 0.00000 0.00683 0.00583 2.43087 A19 2.08070 -0.00021 0.00000 0.00276 0.00244 2.08315 A20 2.14387 0.00058 0.00000 -0.00010 -0.00103 2.14284 A21 1.67998 0.00022 0.00000 -0.02901 -0.02846 1.65152 A22 2.04654 -0.00048 0.00000 -0.03774 -0.03823 2.00831 A23 2.02980 -0.00025 0.00000 0.00931 0.00933 2.03913 A24 1.88876 -0.00049 0.00000 -0.00238 -0.00236 1.88640 A25 1.36899 -0.00009 0.00000 -0.01331 -0.01404 1.35495 A26 1.29371 -0.00019 0.00000 -0.03726 -0.03676 1.25695 A27 2.07406 -0.00087 0.00000 0.00126 0.00138 2.07544 A28 2.11365 0.00038 0.00000 -0.00665 -0.00679 2.10686 A29 2.09182 0.00046 0.00000 0.00343 0.00319 2.09501 A30 1.91927 0.00033 0.00000 0.00333 0.00312 1.92239 A31 1.87338 -0.00018 0.00000 -0.00158 -0.00174 1.87164 A32 1.97220 -0.00024 0.00000 0.00409 0.00469 1.97689 A33 1.84877 -0.00007 0.00000 -0.00305 -0.00295 1.84582 A34 1.90121 -0.00030 0.00000 -0.00162 -0.00182 1.89939 A35 1.94496 0.00047 0.00000 -0.00153 -0.00172 1.94324 A36 1.91019 -0.00007 0.00000 0.00493 0.00448 1.91467 A37 1.93802 -0.00013 0.00000 0.00008 0.00023 1.93824 A38 1.88416 0.00018 0.00000 -0.00208 -0.00197 1.88220 A39 1.92719 -0.00015 0.00000 0.00076 0.00094 1.92813 A40 1.91972 0.00020 0.00000 -0.00336 -0.00327 1.91645 A41 1.88393 -0.00001 0.00000 -0.00056 -0.00063 1.88329 A42 2.05904 -0.00072 0.00000 -0.00880 -0.00843 2.05061 A43 1.75763 -0.00047 0.00000 -0.00694 -0.00711 1.75053 A44 1.79214 0.00062 0.00000 0.01756 0.01719 1.80933 A45 1.76423 0.00031 0.00000 0.00162 0.00138 1.76561 A46 2.20269 0.00003 0.00000 -0.00193 -0.00197 2.20072 A47 3.54977 0.00016 0.00000 0.01061 0.01009 3.55986 A48 1.87804 0.00019 0.00000 -0.00261 -0.00240 1.87564 A49 0.81446 -0.00077 0.00000 -0.00884 -0.00885 0.80561 A50 0.95275 -0.00076 0.00000 -0.01934 -0.01927 0.93348 A51 2.80047 -0.00021 0.00000 0.03282 0.03225 2.83272 A52 1.86429 0.00003 0.00000 0.00918 0.00807 1.87236 A53 2.08289 -0.00002 0.00000 0.02081 0.02097 2.10386 A54 1.44451 0.00018 0.00000 -0.00831 -0.00881 1.43570 A55 0.95100 -0.00006 0.00000 -0.00399 -0.00480 0.94620 A56 3.94718 0.00000 0.00000 0.03000 0.02904 3.97622 A57 3.19666 0.00023 0.00000 0.08602 0.08646 3.28312 A58 1.80181 0.00081 0.00000 0.02362 0.02396 1.82578 A59 2.14487 0.00103 0.00000 -0.00820 -0.00815 2.13671 D1 -2.89924 -0.00041 0.00000 -0.02763 -0.02755 -2.92680 D2 0.30132 -0.00014 0.00000 -0.02496 -0.02477 0.27656 D3 0.25341 0.00007 0.00000 0.04825 0.04826 0.30167 D4 -1.64515 0.00027 0.00000 0.05400 0.05414 -1.59101 D5 2.75999 0.00008 0.00000 0.05660 0.05654 2.81654 D6 -2.94904 -0.00025 0.00000 0.04541 0.04529 -2.90375 D7 1.43558 -0.00005 0.00000 0.05116 0.05118 1.48676 D8 -0.44246 -0.00024 0.00000 0.05376 0.05358 -0.38888 D9 3.03899 -0.00024 0.00000 -0.01818 -0.01816 3.02083 D10 -0.03014 0.00007 0.00000 -0.01998 -0.01981 -0.04995 D11 0.92418 -0.00019 0.00000 -0.00904 -0.00887 0.91531 D12 2.97075 0.00016 0.00000 0.05133 0.05148 3.02223 D13 -0.22591 -0.00007 0.00000 -0.03469 -0.03498 -0.26089 D14 -2.30737 -0.00053 0.00000 -0.00620 -0.00625 -2.31362 D15 -0.26080 -0.00018 0.00000 0.05417 0.05411 -0.20670 D16 2.82572 -0.00041 0.00000 -0.03185 -0.03235 2.79337 D17 3.04794 -0.00012 0.00000 -0.02575 -0.02554 3.02240 D18 0.88190 0.00044 0.00000 -0.02171 -0.02165 0.86025 D19 -1.24422 0.00001 0.00000 -0.04003 -0.03992 -1.28414 D20 -1.49507 -0.00032 0.00000 -0.02706 -0.02672 -1.52179 D21 -0.20844 -0.00009 0.00000 -0.02266 -0.02245 -0.23089 D22 -2.37449 0.00048 0.00000 -0.01862 -0.01856 -2.39304 D23 1.78258 0.00004 0.00000 -0.03694 -0.03683 1.74575 D24 1.53173 -0.00028 0.00000 -0.02397 -0.02363 1.50810 D25 -0.15404 -0.00005 0.00000 0.00843 0.00879 -0.14525 D26 2.89562 -0.00038 0.00000 -0.01585 -0.01547 2.88015 D27 3.10375 -0.00007 0.00000 0.00540 0.00574 3.10949 D28 -0.12978 -0.00040 0.00000 -0.01888 -0.01851 -0.14829 D29 -1.02719 -0.00031 0.00000 0.00979 0.01001 -1.01718 D30 3.12395 0.00002 0.00000 0.00545 0.00563 3.12958 D31 1.06206 0.00000 0.00000 0.00734 0.00747 1.06953 D32 3.08480 0.00023 0.00000 0.01082 0.01090 3.09570 D33 0.95275 0.00056 0.00000 0.00648 0.00652 0.95927 D34 -1.10913 0.00054 0.00000 0.00838 0.00836 -1.10078 D35 0.87801 0.00022 0.00000 0.00046 0.00060 0.87861 D36 -1.25404 0.00055 0.00000 -0.00388 -0.00378 -1.25782 D37 2.96726 0.00053 0.00000 -0.00199 -0.00195 2.96532 D38 0.34560 -0.00026 0.00000 -0.04037 -0.04049 0.30511 D39 -1.78644 0.00007 0.00000 -0.04471 -0.04487 -1.83131 D40 2.43486 0.00005 0.00000 -0.04282 -0.04304 2.39182 D41 -2.34229 0.00041 0.00000 0.04639 0.04637 -2.29592 D42 -0.44749 -0.00024 0.00000 0.03572 0.03554 -0.41194 D43 1.59908 0.00028 0.00000 0.02920 0.02936 1.62843 D44 -0.30777 0.00023 0.00000 0.03958 0.03980 -0.26797 D45 1.58703 -0.00041 0.00000 0.02890 0.02897 1.61600 D46 -2.64959 0.00010 0.00000 0.02239 0.02279 -2.62680 D47 1.92161 0.00004 0.00000 0.05070 0.05094 1.97254 D48 -2.46678 -0.00060 0.00000 0.04003 0.04011 -2.42667 D49 -0.42021 -0.00009 0.00000 0.03351 0.03392 -0.38629 D50 2.66224 -0.00026 0.00000 0.03114 0.03133 2.69357 D51 1.01297 -0.00006 0.00000 0.07282 0.07330 1.08627 D52 2.98266 -0.00091 0.00000 -0.03875 -0.03888 2.94378 D53 -0.06818 -0.00058 0.00000 -0.01424 -0.01425 -0.08243 D54 -0.42414 -0.00041 0.00000 0.01674 0.01668 -0.40746 D55 2.80821 -0.00008 0.00000 0.04125 0.04130 2.84951 D56 0.97660 -0.00038 0.00000 -0.01755 -0.01817 0.95843 D57 -2.07424 -0.00005 0.00000 0.00696 0.00646 -2.06778 D58 1.11289 -0.00067 0.00000 -0.05503 -0.05394 1.05895 D59 -1.93794 -0.00034 0.00000 -0.03051 -0.02932 -1.96726 D60 2.33745 0.00032 0.00000 -0.02435 -0.02431 2.31313 D61 -1.94231 0.00031 0.00000 -0.02710 -0.02715 -1.96946 D62 0.20900 0.00063 0.00000 -0.02751 -0.02752 0.18148 D63 -1.06218 0.00081 0.00000 0.02877 0.02900 -1.03317 D64 0.94125 0.00080 0.00000 0.02601 0.02617 0.96742 D65 3.09256 0.00112 0.00000 0.02560 0.02580 3.11836 D66 0.76630 0.00024 0.00000 0.01926 0.01904 0.78534 D67 2.76973 0.00023 0.00000 0.01650 0.01620 2.78593 D68 -1.36215 0.00054 0.00000 0.01609 0.01583 -1.34632 D69 0.37342 0.00103 0.00000 0.04222 0.04232 0.41575 D70 2.37685 0.00102 0.00000 0.03947 0.03949 2.41634 D71 -1.75503 0.00133 0.00000 0.03906 0.03912 -1.71591 D72 1.45887 0.00001 0.00000 0.05705 0.05731 1.51619 D73 -0.65183 -0.00034 0.00000 0.00228 0.00275 -0.64907 D74 2.81730 0.00003 0.00000 0.06921 0.06994 2.88724 D75 -0.69790 0.00031 0.00000 0.06839 0.06833 -0.62957 D76 -2.80860 -0.00004 0.00000 0.01361 0.01377 -2.79482 D77 0.66053 0.00033 0.00000 0.08055 0.08096 0.74149 D78 -2.68979 0.00056 0.00000 0.06195 0.06199 -2.62780 D79 1.48269 0.00021 0.00000 0.00718 0.00743 1.49012 D80 -1.33136 0.00058 0.00000 0.07412 0.07462 -1.25675 D81 -0.36431 0.00013 0.00000 0.08471 0.08377 -0.28054 D82 1.71584 0.00072 0.00000 0.06997 0.07111 1.78694 D83 0.51779 -0.00009 0.00000 0.01796 0.01787 0.53566 D84 2.65630 -0.00041 0.00000 0.02184 0.02178 2.67808 D85 -1.54948 -0.00039 0.00000 0.01952 0.01953 -1.52994 D86 -1.62077 -0.00014 0.00000 0.01210 0.01200 -1.60877 D87 0.51774 -0.00045 0.00000 0.01598 0.01591 0.53365 D88 2.59515 -0.00043 0.00000 0.01366 0.01366 2.60881 D89 2.62895 -0.00014 0.00000 0.01769 0.01769 2.64663 D90 -1.51572 -0.00046 0.00000 0.02157 0.02160 -1.49413 D91 0.56168 -0.00044 0.00000 0.01925 0.01935 0.58103 D92 2.12173 -0.00083 0.00000 -0.01130 -0.01101 2.11072 D93 1.61427 -0.00038 0.00000 -0.01390 -0.01362 1.60065 D94 0.42372 0.00030 0.00000 -0.06481 -0.06473 0.35899 D95 -3.02233 0.00017 0.00000 -0.02632 -0.02717 -3.04950 D96 2.85873 -0.00004 0.00000 -0.05792 -0.05765 2.80108 D97 -0.58733 -0.00017 0.00000 -0.01942 -0.02008 -0.60741 D98 -3.04147 0.00033 0.00000 -0.02780 -0.02745 -3.06892 D99 3.06628 0.00004 0.00000 -0.03606 -0.03548 3.03080 D100 2.44232 0.00006 0.00000 -0.04623 -0.04607 2.39626 D101 2.13207 0.00052 0.00000 -0.04795 -0.04781 2.08426 D102 -1.03571 -0.00037 0.00000 -0.03886 -0.03820 -1.07391 D103 -1.34197 -0.00093 0.00000 -0.04100 -0.04021 -1.38217 D104 -1.26159 -0.00015 0.00000 -0.04420 -0.04334 -1.30493 D105 -1.56784 -0.00071 0.00000 -0.04635 -0.04535 -1.61319 D106 2.75703 -0.00024 0.00000 0.03162 0.03133 2.78836 D107 2.45803 -0.00096 0.00000 0.00927 0.01029 2.46832 Item Value Threshold Converged? Maximum Force 0.003234 0.000450 NO RMS Force 0.000679 0.000300 NO Maximum Displacement 0.226044 0.001800 NO RMS Displacement 0.033364 0.001200 NO Predicted change in Energy=-1.061340D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.543828 1.356041 -0.736793 2 8 0 0.806537 5.640678 -0.598593 3 6 0 0.900491 4.453012 -0.693762 4 6 0 0.289146 2.217951 -0.695058 5 8 0 -0.127970 3.595283 -0.925637 6 6 0 4.339858 3.847590 -1.269417 7 6 0 3.429426 4.251233 -0.124088 8 6 0 4.401938 1.685075 -0.300389 9 6 0 4.716456 2.532384 -1.346147 10 1 0 4.586154 4.550037 -2.041698 11 1 0 5.150771 2.138996 -2.243001 12 1 0 4.526526 0.619790 -0.426329 13 1 0 3.282069 5.317421 -0.075670 14 6 0 4.142162 2.176638 1.093563 15 1 0 3.239892 1.724329 1.486508 16 1 0 4.953426 1.811280 1.720902 17 6 0 4.010470 3.705095 1.183591 18 1 0 3.394776 3.982556 2.027974 19 1 0 4.989551 4.150743 1.323989 20 6 0 2.163543 3.609194 -0.674709 21 1 0 2.401175 3.572936 -1.788799 22 6 0 1.671379 2.251140 -0.365694 23 1 0 2.115918 1.452238 0.132887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.494519 0.000000 3 C 3.417475 1.195172 0.000000 4 C 1.199365 3.462955 2.317162 0.000000 5 O 2.285346 2.272422 1.359116 1.457462 0.000000 6 C 5.508348 4.018647 3.539373 4.403849 4.488132 7 C 4.954219 3.005871 2.600146 3.784389 3.705106 8 C 4.975873 5.353749 4.480664 4.165907 4.955794 9 C 5.424544 5.050524 4.321575 4.485963 4.977454 10 H 6.182321 4.190173 3.925615 5.071128 4.937621 11 H 5.942233 5.817063 5.081308 5.102721 5.632169 12 H 5.132927 6.251184 5.283298 4.536709 5.546819 13 H 5.546811 2.550726 2.607903 4.352924 3.913639 14 C 5.097262 5.097975 4.345669 4.248129 4.931910 15 H 4.404002 5.060302 4.203818 3.702674 4.545482 16 H 6.038817 6.102543 5.406999 5.268563 6.000618 17 C 5.472436 4.145823 3.708882 4.425966 4.646244 18 H 5.482255 4.043167 3.721644 4.491511 4.613408 19 H 6.532646 4.838784 4.569803 5.468642 5.617684 20 C 3.522841 2.444215 1.519109 2.334381 2.305252 21 H 3.833325 2.869672 2.055649 2.737320 2.672474 22 C 2.417862 3.505875 2.355873 1.421320 2.314716 23 H 2.799972 4.448884 3.341445 2.146837 3.278437 6 7 8 9 10 6 C 0.000000 7 C 1.517759 0.000000 8 C 2.370515 2.749914 0.000000 9 C 1.370212 2.470691 1.382195 0.000000 10 H 1.072618 2.259320 3.357692 2.138152 0.000000 11 H 2.127143 3.451719 2.130854 1.071322 2.484438 12 H 3.341307 3.805568 1.079914 2.130763 4.249683 13 H 2.168952 1.077412 3.807696 3.380534 2.480883 14 C 2.900834 2.508906 1.500740 2.531511 3.957272 15 H 3.648738 3.002530 2.131876 3.295016 4.716490 16 H 3.669474 3.417592 2.098972 3.159578 4.668280 17 C 2.479123 1.531634 2.536913 2.876325 3.383464 18 H 3.432810 2.169045 3.422582 3.903143 4.278275 19 H 2.690680 2.130966 3.010550 3.134213 3.413212 20 C 2.268668 1.522451 2.975359 2.850914 2.936475 21 H 2.025756 2.070906 3.127689 2.576668 2.406827 22 C 3.238232 2.673850 2.789382 3.211368 4.073061 23 H 3.556695 3.102533 2.338339 3.180732 4.519650 11 12 13 14 15 11 H 0.000000 12 H 2.449074 0.000000 13 H 4.276887 4.872306 0.000000 14 C 3.485881 2.209430 3.459968 0.000000 15 H 4.211015 2.556243 3.918226 1.083089 0.000000 16 H 3.982320 2.492487 4.279501 1.088665 1.731676 17 C 3.936304 3.518133 2.171613 1.536759 2.146855 18 H 4.972269 4.314239 2.493969 2.166345 2.327395 19 H 4.098358 3.968076 2.497134 2.160614 2.995865 20 C 3.680292 3.818627 2.127908 3.015615 3.063022 21 H 3.134129 3.885166 2.598849 3.645366 3.853367 22 C 3.955127 3.288898 3.475704 2.870496 2.483630 23 H 3.914947 2.610885 4.042654 2.356548 1.780349 16 17 18 19 20 16 H 0.000000 17 C 2.182752 0.000000 18 H 2.690376 1.081224 0.000000 19 H 2.373169 1.084857 1.751339 0.000000 20 C 4.093274 2.621758 2.993297 3.503483 0.000000 21 H 4.683527 3.382662 3.965197 4.089377 1.139728 22 C 3.913974 3.160002 3.420167 4.180166 1.477168 23 H 3.271415 3.125488 3.410183 4.118060 2.303679 21 22 23 21 H 0.000000 22 C 2.074843 0.000000 23 H 2.876040 1.041366 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.739312 2.060680 0.007946 2 8 0 -1.750333 -2.319264 -0.188797 3 6 0 -1.572819 -1.151520 -0.006323 4 6 0 -1.985944 1.128031 0.040773 5 8 0 -2.548977 -0.214060 0.118099 6 6 0 1.770552 -0.897473 1.127032 7 6 0 1.022322 -1.158582 -0.167405 8 6 0 2.167531 1.294337 0.316034 9 6 0 2.239798 0.371697 1.342667 10 1 0 1.831249 -1.656433 1.882548 11 1 0 2.558144 0.678975 2.318355 12 1 0 2.359986 2.336032 0.525909 13 1 0 0.795111 -2.202818 -0.304381 14 6 0 2.091367 0.897300 -1.129227 15 1 0 1.304152 1.450151 -1.626952 16 1 0 3.019663 1.215575 -1.600566 17 6 0 1.847172 -0.606090 -1.333716 18 1 0 1.351856 -0.783747 -2.278250 19 1 0 2.795013 -1.133587 -1.349758 20 6 0 -0.256094 -0.428990 0.221445 21 1 0 -0.195774 -0.469103 1.358868 22 6 0 -0.576773 0.982362 -0.073983 23 1 0 0.006917 1.759670 -0.447536 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3163404 0.6732212 0.5409710 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 796.9234256705 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 4.41D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\final project\Dielsalder_react_prod_ENDO_Qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999861 -0.015761 0.000750 0.005439 Ang= -1.91 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.528798978 A.U. after 14 cycles NFock= 14 Conv=0.80D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000261556 0.000380588 -0.000514074 2 8 0.000354351 -0.000285137 0.000308069 3 6 -0.002647594 -0.002510899 -0.000443445 4 6 -0.000703810 -0.003099956 -0.000007445 5 8 0.003232645 0.001609305 0.000682220 6 6 -0.000961553 0.000865869 -0.000819886 7 6 0.003978756 -0.001464657 -0.001108947 8 6 0.000070807 -0.002894367 -0.000198472 9 6 -0.000394667 -0.000351763 0.000543457 10 1 0.000364291 0.000158031 0.000338734 11 1 0.000397480 0.000085320 0.000168493 12 1 0.000218515 0.004823905 0.000287589 13 1 0.001269735 0.002610394 -0.001155209 14 6 -0.000082687 -0.002800157 0.001434602 15 1 0.001015825 -0.001438124 0.000810719 16 1 0.000883554 0.001058743 -0.000620161 17 6 -0.000603435 -0.000197957 -0.000864917 18 1 -0.000776112 -0.001035109 -0.000374762 19 1 -0.000554047 0.000679929 0.000782124 20 6 -0.001797111 -0.005855808 -0.002303445 21 1 -0.000105757 0.002415305 0.001077448 22 6 -0.004494660 0.013740553 -0.002603761 23 1 0.001597028 -0.006494008 0.004581069 ------------------------------------------------------------------- Cartesian Forces: Max 0.013740553 RMS 0.002564241 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006836551 RMS 0.000869076 Search for a saddle point. Step number 80 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 79 80 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00922 0.00102 0.00581 0.01085 0.01198 Eigenvalues --- 0.01424 0.01573 0.01784 0.02004 0.02241 Eigenvalues --- 0.02451 0.02717 0.03080 0.03333 0.03341 Eigenvalues --- 0.03701 0.03944 0.04008 0.04202 0.04398 Eigenvalues --- 0.04447 0.04830 0.05144 0.06258 0.06636 Eigenvalues --- 0.07210 0.07788 0.08078 0.08131 0.09059 Eigenvalues --- 0.11083 0.12105 0.12499 0.12625 0.13437 Eigenvalues --- 0.14081 0.14745 0.16444 0.17158 0.18665 Eigenvalues --- 0.21831 0.22396 0.23765 0.24619 0.25082 Eigenvalues --- 0.26251 0.27501 0.28137 0.28839 0.29314 Eigenvalues --- 0.29667 0.30047 0.30664 0.31128 0.33671 Eigenvalues --- 0.34662 0.35009 0.35644 0.35713 0.45326 Eigenvalues --- 0.55935 0.85607 0.869651000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R17 D13 D16 A57 A59 1 0.35729 0.26820 0.26571 -0.23838 0.22422 D81 D74 A58 D82 D77 1 -0.21545 -0.20716 0.18837 -0.17225 -0.17025 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00034 0.00633 0.00075 -0.00922 2 R2 -0.00042 0.00847 0.00086 0.00102 3 R3 0.00565 -0.03397 -0.00015 0.00581 4 R4 0.00459 0.00411 0.00093 0.01085 5 R5 0.01293 0.03323 0.00052 0.01198 6 R6 -0.00222 -0.04086 -0.00003 0.01424 7 R7 0.00590 -0.01261 0.00061 0.01573 8 R8 -0.01240 0.01940 -0.00061 0.01784 9 R9 -0.00039 0.00126 -0.00011 0.02004 10 R10 -0.03599 0.01032 0.00051 0.02241 11 R11 0.01861 0.00631 -0.00110 0.02451 12 R12 -0.09554 0.00394 0.00026 0.02717 13 R13 -0.22027 0.02228 0.00071 0.03080 14 R14 -0.01798 -0.02646 -0.00063 0.03333 15 R15 0.00474 -0.00646 0.00077 0.03341 16 R16 -0.04284 -0.02637 0.00040 0.03701 17 R17 -0.19004 0.35729 0.00025 0.03944 18 R18 -0.16064 0.03867 0.00046 0.04008 19 R19 -0.00042 -0.00038 -0.00056 0.04202 20 R20 -0.20244 0.02884 0.00029 0.04398 21 R21 -0.11962 0.06539 -0.00036 0.04447 22 R22 -0.00069 -0.00121 -0.00066 0.04830 23 R23 -0.00058 0.00219 0.00081 0.05144 24 R24 -0.02785 0.01081 0.00022 0.06258 25 R25 -0.00072 -0.00111 -0.00047 0.06636 26 R26 -0.00066 0.00150 0.00124 0.07210 27 R27 0.02845 0.03152 -0.00055 0.07788 28 R28 0.01291 -0.01198 0.00000 0.08078 29 R29 0.02368 0.03510 -0.00054 0.08131 30 A1 0.00085 0.02065 0.00166 0.09059 31 A2 -0.00444 -0.03271 0.00375 0.11083 32 A3 0.00504 0.01275 0.00042 0.12105 33 A4 0.00528 -0.01406 0.00174 0.12499 34 A5 0.00326 0.02299 0.00135 0.12625 35 A6 -0.00692 -0.00901 0.00005 0.13437 36 A7 0.00120 -0.00384 -0.00007 0.14081 37 A8 -0.00456 0.01079 0.00021 0.14745 38 A9 0.00219 -0.00005 0.00141 0.16444 39 A10 0.00229 -0.01313 -0.00172 0.17158 40 A11 -0.01195 0.00368 0.00553 0.18665 41 A12 -0.01788 0.00734 -0.00021 0.21831 42 A13 0.12811 -0.02183 0.00182 0.22396 43 A14 0.07387 -0.03498 -0.00167 0.23765 44 A15 -0.00290 -0.00793 -0.00345 0.24619 45 A16 0.05777 0.00941 0.00482 0.25082 46 A17 -0.13888 0.00836 0.00241 0.26251 47 A18 -0.08308 -0.00838 -0.00314 0.27501 48 A19 -0.00806 -0.01282 0.00059 0.28137 49 A20 0.05298 0.02453 0.00073 0.28839 50 A21 0.11964 -0.05766 0.00200 0.29314 51 A22 0.14945 -0.11496 -0.00082 0.29667 52 A23 -0.04404 0.01353 0.00024 0.30047 53 A24 -0.02918 0.00845 0.00010 0.30664 54 A25 -0.09555 -0.06404 -0.00067 0.31128 55 A26 -0.13822 0.00751 0.00145 0.33671 56 A27 -0.02388 0.01652 -0.00106 0.34662 57 A28 0.01014 -0.01489 0.00030 0.35009 58 A29 0.01301 -0.00393 -0.00026 0.35644 59 A30 0.02843 0.00477 -0.00007 0.35713 60 A31 -0.00517 -0.00645 0.00314 0.45326 61 A32 -0.03751 -0.00809 -0.00139 0.55935 62 A33 -0.00637 0.00383 -0.00067 0.85607 63 A34 -0.00222 0.00496 -0.00080 0.86965 64 A35 0.02547 0.00174 0.000001000.00000 65 A36 0.00660 0.02534 0.000001000.00000 66 A37 -0.01853 -0.00961 0.000001000.00000 67 A38 0.01508 -0.00306 0.000001000.00000 68 A39 -0.00305 -0.00828 0.000001000.00000 69 A40 -0.00053 -0.00187 0.000001000.00000 70 A41 0.00084 -0.00291 0.000001000.00000 71 A42 0.09456 -0.03300 0.000001000.00000 72 A43 -0.05343 0.02895 0.000001000.00000 73 A44 -0.00787 -0.00939 0.000001000.00000 74 A45 -0.10271 -0.00184 0.000001000.00000 75 A46 0.02805 -0.01033 0.000001000.00000 76 A47 -0.06130 0.01956 0.000001000.00000 77 A48 -0.02264 0.06199 0.000001000.00000 78 A49 0.04513 -0.00412 0.000001000.00000 79 A50 0.03919 -0.01370 0.000001000.00000 80 A51 -0.11592 0.05441 0.000001000.00000 81 A52 0.01237 0.02466 0.000001000.00000 82 A53 0.01061 0.08059 0.000001000.00000 83 A54 0.00441 -0.04229 0.000001000.00000 84 A55 0.01183 -0.15000 0.000001000.00000 85 A56 0.02298 0.10524 0.000001000.00000 86 A57 -0.04257 -0.23838 0.000001000.00000 87 A58 -0.03388 0.18837 0.000001000.00000 88 A59 -0.03659 0.22422 0.000001000.00000 89 D1 0.02567 -0.00239 0.000001000.00000 90 D2 0.00214 -0.01230 0.000001000.00000 91 D3 -0.15919 0.08354 0.000001000.00000 92 D4 -0.03946 0.08014 0.000001000.00000 93 D5 -0.01682 0.01815 0.000001000.00000 94 D6 -0.13461 0.09636 0.000001000.00000 95 D7 -0.01488 0.09296 0.000001000.00000 96 D8 0.00777 0.03097 0.000001000.00000 97 D9 0.01110 -0.01046 0.000001000.00000 98 D10 -0.00833 -0.01058 0.000001000.00000 99 D11 0.18047 -0.01770 0.000001000.00000 100 D12 -0.01243 0.02982 0.000001000.00000 101 D13 0.03014 0.26820 0.000001000.00000 102 D14 0.20442 -0.02020 0.000001000.00000 103 D15 0.01152 0.02733 0.000001000.00000 104 D16 0.05409 0.26571 0.000001000.00000 105 D17 -0.02473 -0.06757 0.000001000.00000 106 D18 0.00007 -0.06525 0.000001000.00000 107 D19 0.09990 -0.06672 0.000001000.00000 108 D20 0.08287 -0.05276 0.000001000.00000 109 D21 -0.02540 -0.09204 0.000001000.00000 110 D22 -0.00060 -0.08972 0.000001000.00000 111 D23 0.09923 -0.09119 0.000001000.00000 112 D24 0.08220 -0.07723 0.000001000.00000 113 D25 -0.00264 -0.01317 0.000001000.00000 114 D26 -0.00898 -0.03606 0.000001000.00000 115 D27 -0.00194 0.01070 0.000001000.00000 116 D28 -0.00829 -0.01219 0.000001000.00000 117 D29 -0.03472 0.04447 0.000001000.00000 118 D30 -0.02299 0.04404 0.000001000.00000 119 D31 -0.02261 0.05491 0.000001000.00000 120 D32 -0.00486 0.03998 0.000001000.00000 121 D33 0.00687 0.03955 0.000001000.00000 122 D34 0.00725 0.05042 0.000001000.00000 123 D35 0.03916 0.02654 0.000001000.00000 124 D36 0.05089 0.02611 0.000001000.00000 125 D37 0.05127 0.03698 0.000001000.00000 126 D38 0.05406 -0.00149 0.000001000.00000 127 D39 0.06579 -0.00192 0.000001000.00000 128 D40 0.06617 0.00895 0.000001000.00000 129 D41 0.08526 0.01497 0.000001000.00000 130 D42 -0.00542 0.03584 0.000001000.00000 131 D43 -0.08808 0.09958 0.000001000.00000 132 D44 0.14454 0.01233 0.000001000.00000 133 D45 0.05386 0.03320 0.000001000.00000 134 D46 -0.02880 0.09694 0.000001000.00000 135 D47 0.07652 0.01718 0.000001000.00000 136 D48 -0.01416 0.03804 0.000001000.00000 137 D49 -0.09682 0.10179 0.000001000.00000 138 D50 0.01639 0.03097 0.000001000.00000 139 D51 -0.07237 0.05622 0.000001000.00000 140 D52 -0.00465 -0.05367 0.000001000.00000 141 D53 0.00182 -0.03018 0.000001000.00000 142 D54 -0.00505 0.09245 0.000001000.00000 143 D55 0.00143 0.11594 0.000001000.00000 144 D56 -0.04484 -0.02199 0.000001000.00000 145 D57 -0.03837 0.00150 0.000001000.00000 146 D58 -0.06784 0.04297 0.000001000.00000 147 D59 -0.06137 0.06646 0.000001000.00000 148 D60 -0.02564 -0.09564 0.000001000.00000 149 D61 -0.02150 -0.09221 0.000001000.00000 150 D62 -0.01737 -0.09991 0.000001000.00000 151 D63 -0.02234 0.04402 0.000001000.00000 152 D64 -0.01820 0.04745 0.000001000.00000 153 D65 -0.01407 0.03975 0.000001000.00000 154 D66 -0.09540 0.02234 0.000001000.00000 155 D67 -0.09126 0.02577 0.000001000.00000 156 D68 -0.08713 0.01807 0.000001000.00000 157 D69 -0.11900 0.04061 0.000001000.00000 158 D70 -0.11486 0.04405 0.000001000.00000 159 D71 -0.11073 0.03635 0.000001000.00000 160 D72 -0.14393 0.08172 0.000001000.00000 161 D73 0.01903 0.03711 0.000001000.00000 162 D74 0.09225 -0.20716 0.000001000.00000 163 D75 -0.17893 0.11863 0.000001000.00000 164 D76 -0.01597 0.07402 0.000001000.00000 165 D77 0.05725 -0.17025 0.000001000.00000 166 D78 -0.11038 0.12170 0.000001000.00000 167 D79 0.05258 0.07709 0.000001000.00000 168 D80 0.12580 -0.16718 0.000001000.00000 169 D81 0.08489 -0.21545 0.000001000.00000 170 D82 0.07719 -0.17225 0.000001000.00000 171 D83 0.04121 0.03212 0.000001000.00000 172 D84 0.02032 0.03160 0.000001000.00000 173 D85 0.01914 0.02173 0.000001000.00000 174 D86 0.03195 0.02788 0.000001000.00000 175 D87 0.01105 0.02736 0.000001000.00000 176 D88 0.00988 0.01749 0.000001000.00000 177 D89 0.02646 0.01924 0.000001000.00000 178 D90 0.00557 0.01872 0.000001000.00000 179 D91 0.00439 0.00884 0.000001000.00000 180 D92 0.04930 -0.02615 0.000001000.00000 181 D93 0.07408 -0.02460 0.000001000.00000 182 D94 -0.01104 -0.03584 0.000001000.00000 183 D95 -0.14155 0.01693 0.000001000.00000 184 D96 0.17860 -0.11994 0.000001000.00000 185 D97 0.04810 -0.06717 0.000001000.00000 186 D98 -0.17009 0.05614 0.000001000.00000 187 D99 -0.18347 0.05764 0.000001000.00000 188 D100 0.08718 -0.06177 0.000001000.00000 189 D101 0.09522 -0.06807 0.000001000.00000 190 D102 -0.04238 0.02088 0.000001000.00000 191 D103 -0.05890 0.01890 0.000001000.00000 192 D104 -0.03391 0.03781 0.000001000.00000 193 D105 -0.05043 0.03583 0.000001000.00000 194 D106 -0.15389 0.06690 0.000001000.00000 195 D107 -0.18443 0.08520 0.000001000.00000 RFO step: Lambda0=5.987590976D-05 Lambda=-1.30418669D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02697206 RMS(Int)= 0.00095427 Iteration 2 RMS(Cart)= 0.00068928 RMS(Int)= 0.00032576 Iteration 3 RMS(Cart)= 0.00000124 RMS(Int)= 0.00032575 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00032575 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26647 -0.00007 0.00000 -0.00226 -0.00226 2.26421 R2 2.25855 -0.00029 0.00000 0.00128 0.00128 2.25983 R3 2.56836 -0.00320 0.00000 -0.01657 -0.01638 2.55198 R4 2.87070 -0.00055 0.00000 0.00492 0.00489 2.87559 R5 2.75420 -0.00069 0.00000 0.00825 0.00846 2.76266 R6 2.68591 0.00029 0.00000 0.00270 0.00262 2.68853 R7 2.86815 -0.00108 0.00000 -0.00480 -0.00467 2.86348 R8 2.58933 -0.00013 0.00000 -0.00111 -0.00119 2.58813 R9 2.02695 -0.00006 0.00000 -0.00042 -0.00042 2.02653 R10 2.03601 0.00213 0.00000 0.01111 0.01122 2.04724 R11 2.89437 0.00038 0.00000 0.00361 0.00352 2.89789 R12 2.87702 0.00138 0.00000 0.00863 0.00868 2.88570 R13 3.91344 -0.00053 0.00000 -0.01806 -0.01826 3.89519 R14 2.61197 -0.00004 0.00000 -0.00749 -0.00769 2.60428 R15 2.04074 -0.00386 0.00000 -0.01668 -0.01702 2.02372 R16 2.83599 -0.00054 0.00000 0.00041 0.00040 2.83639 R17 5.27117 0.00250 0.00000 0.03630 0.03475 5.30592 R18 4.41882 0.00083 0.00000 0.09697 0.09707 4.51589 R19 2.02451 -0.00001 0.00000 0.00046 0.00046 2.02497 R20 4.93386 -0.00092 0.00000 0.14123 0.14215 5.07601 R21 4.91111 0.00039 0.00000 0.02157 0.02161 4.93272 R22 2.04674 0.00005 0.00000 -0.00122 -0.00122 2.04552 R23 2.05728 -0.00005 0.00000 0.00012 0.00012 2.05740 R24 2.90405 0.00061 0.00000 0.00468 0.00450 2.90855 R25 2.04322 -0.00012 0.00000 -0.00017 -0.00017 2.04304 R26 2.05008 -0.00012 0.00000 -0.00008 -0.00008 2.05000 R27 2.15377 -0.00002 0.00000 0.00503 0.00539 2.15916 R28 2.79144 -0.00210 0.00000 -0.01345 -0.01332 2.77813 R29 1.96790 0.00684 0.00000 0.04615 0.04776 2.01565 A1 2.19104 0.00012 0.00000 0.00478 0.00492 2.19595 A2 2.23489 -0.00070 0.00000 -0.00965 -0.00952 2.22536 A3 1.85537 0.00057 0.00000 0.00501 0.00475 1.86012 A4 2.06560 -0.00002 0.00000 -0.00046 -0.00030 2.06530 A5 2.34655 0.00128 0.00000 0.01177 0.01191 2.35847 A6 1.86807 -0.00127 0.00000 -0.01110 -0.01140 1.85667 A7 1.93140 0.00056 0.00000 0.00692 0.00685 1.93825 A8 2.05149 -0.00064 0.00000 -0.00162 -0.00172 2.04977 A9 2.10238 0.00024 0.00000 0.00024 0.00026 2.10264 A10 2.12371 0.00043 0.00000 0.00251 0.00251 2.12622 A11 1.95965 -0.00075 0.00000 0.00370 0.00379 1.96344 A12 1.89852 0.00023 0.00000 0.00666 0.00668 1.90520 A13 1.68473 0.00019 0.00000 -0.01481 -0.01503 1.66970 A14 1.16378 -0.00001 0.00000 -0.02791 -0.02807 1.13571 A15 1.94590 0.00061 0.00000 -0.00323 -0.00328 1.94262 A16 1.89637 0.00010 0.00000 0.00541 0.00548 1.90185 A17 2.06445 -0.00053 0.00000 0.00149 0.00157 2.06602 A18 2.43087 -0.00025 0.00000 -0.01117 -0.01146 2.41940 A19 2.08315 -0.00033 0.00000 -0.01111 -0.01117 2.07198 A20 2.14284 0.00068 0.00000 0.00730 0.00743 2.15027 A21 1.65152 -0.00063 0.00000 -0.00950 -0.00924 1.64228 A22 2.00831 0.00063 0.00000 0.00937 0.00865 2.01696 A23 2.03913 -0.00048 0.00000 -0.00010 -0.00032 2.03881 A24 1.88640 0.00096 0.00000 0.02245 0.02170 1.90810 A25 1.35495 0.00054 0.00000 0.01014 0.01039 1.36534 A26 1.25695 -0.00009 0.00000 -0.02347 -0.02375 1.23320 A27 2.07544 0.00062 0.00000 0.00464 0.00440 2.07984 A28 2.10686 -0.00030 0.00000 -0.00388 -0.00379 2.10307 A29 2.09501 -0.00028 0.00000 -0.00090 -0.00078 2.09423 A30 1.92239 -0.00005 0.00000 0.00165 0.00177 1.92416 A31 1.87164 0.00065 0.00000 0.00282 0.00266 1.87429 A32 1.97689 -0.00135 0.00000 -0.01052 -0.01050 1.96639 A33 1.84582 -0.00029 0.00000 -0.00152 -0.00150 1.84432 A34 1.89939 0.00106 0.00000 0.01298 0.01284 1.91223 A35 1.94324 0.00003 0.00000 -0.00504 -0.00491 1.93833 A36 1.91467 0.00098 0.00000 0.01341 0.01301 1.92768 A37 1.93824 0.00008 0.00000 0.00242 0.00243 1.94068 A38 1.88220 -0.00061 0.00000 -0.00867 -0.00845 1.87374 A39 1.92813 -0.00060 0.00000 -0.00364 -0.00361 1.92452 A40 1.91645 -0.00006 0.00000 -0.00186 -0.00167 1.91478 A41 1.88329 0.00020 0.00000 -0.00213 -0.00221 1.88108 A42 2.05061 0.00023 0.00000 0.00869 0.00901 2.05962 A43 1.75053 0.00012 0.00000 0.00099 0.00099 1.75152 A44 1.80933 -0.00081 0.00000 0.00046 0.00018 1.80951 A45 1.76561 -0.00107 0.00000 -0.01855 -0.01871 1.74691 A46 2.20072 0.00049 0.00000 -0.00062 -0.00067 2.20004 A47 3.55986 -0.00069 0.00000 0.00145 0.00117 3.56103 A48 1.87564 0.00106 0.00000 0.00879 0.00882 1.88446 A49 0.80561 0.00086 0.00000 0.01174 0.01180 0.81741 A50 0.93348 0.00121 0.00000 0.00223 0.00235 0.93583 A51 2.83272 -0.00054 0.00000 0.00696 0.00693 2.83965 A52 1.87236 0.00063 0.00000 0.01567 0.01540 1.88776 A53 2.10386 -0.00030 0.00000 -0.02715 -0.02712 2.07674 A54 1.43570 -0.00046 0.00000 -0.00778 -0.00791 1.42779 A55 0.94620 0.00011 0.00000 0.03926 0.03899 0.98518 A56 3.97622 0.00033 0.00000 -0.01148 -0.01172 3.96449 A57 3.28312 -0.00082 0.00000 0.08625 0.08606 3.36918 A58 1.82578 -0.00142 0.00000 -0.05081 -0.05050 1.77528 A59 2.13671 -0.00190 0.00000 -0.08250 -0.08165 2.05506 D1 -2.92680 0.00013 0.00000 -0.00372 -0.00364 -2.93044 D2 0.27656 0.00034 0.00000 -0.00562 -0.00563 0.27093 D3 0.30167 -0.00052 0.00000 0.01964 0.01959 0.32125 D4 -1.59101 0.00059 0.00000 0.03783 0.03791 -1.55310 D5 2.81654 -0.00047 0.00000 0.02904 0.02909 2.84563 D6 -2.90375 -0.00069 0.00000 0.02230 0.02231 -2.88144 D7 1.48676 0.00042 0.00000 0.04050 0.04063 1.52740 D8 -0.38888 -0.00064 0.00000 0.03171 0.03181 -0.35707 D9 3.02083 0.00018 0.00000 -0.02087 -0.02068 3.00015 D10 -0.04995 0.00017 0.00000 -0.02396 -0.02383 -0.07378 D11 0.91531 0.00000 0.00000 -0.00572 -0.00585 0.90946 D12 3.02223 -0.00063 0.00000 0.03889 0.03894 3.06117 D13 -0.26089 0.00019 0.00000 -0.04737 -0.04712 -0.30801 D14 -2.31362 -0.00010 0.00000 -0.00295 -0.00298 -2.31660 D15 -0.20670 -0.00073 0.00000 0.04166 0.04181 -0.16489 D16 2.79337 0.00009 0.00000 -0.04459 -0.04425 2.74912 D17 3.02240 -0.00009 0.00000 -0.01568 -0.01541 3.00699 D18 0.86025 -0.00052 0.00000 -0.01889 -0.01868 0.84156 D19 -1.28414 -0.00010 0.00000 -0.01583 -0.01558 -1.29972 D20 -1.52179 -0.00018 0.00000 -0.00383 -0.00332 -1.52512 D21 -0.23089 0.00023 0.00000 -0.00433 -0.00429 -0.23518 D22 -2.39304 -0.00021 0.00000 -0.00754 -0.00757 -2.40061 D23 1.74575 0.00021 0.00000 -0.00447 -0.00446 1.74129 D24 1.50810 0.00013 0.00000 0.00753 0.00779 1.51590 D25 -0.14525 -0.00016 0.00000 0.00835 0.00841 -0.13684 D26 2.88015 0.00027 0.00000 0.00693 0.00671 2.88686 D27 3.10949 -0.00046 0.00000 -0.00299 -0.00271 3.10678 D28 -0.14829 -0.00004 0.00000 -0.00441 -0.00441 -0.15271 D29 -1.01718 0.00014 0.00000 0.02025 0.02021 -0.99696 D30 3.12958 0.00018 0.00000 0.01407 0.01415 -3.13946 D31 1.06953 0.00026 0.00000 0.02054 0.02056 1.09009 D32 3.09570 0.00052 0.00000 0.01302 0.01288 3.10858 D33 0.95927 0.00056 0.00000 0.00684 0.00681 0.96608 D34 -1.10078 0.00064 0.00000 0.01331 0.01323 -1.08755 D35 0.87861 0.00026 0.00000 0.00698 0.00671 0.88532 D36 -1.25782 0.00030 0.00000 0.00079 0.00064 -1.25718 D37 2.96532 0.00038 0.00000 0.00726 0.00706 2.97238 D38 0.30511 0.00038 0.00000 -0.01577 -0.01571 0.28940 D39 -1.83131 0.00042 0.00000 -0.02195 -0.02178 -1.85310 D40 2.39182 0.00050 0.00000 -0.01548 -0.01537 2.37646 D41 -2.29592 0.00043 0.00000 0.03843 0.03845 -2.25747 D42 -0.41194 0.00000 0.00000 0.03154 0.03147 -0.38048 D43 1.62843 0.00091 0.00000 0.02494 0.02491 1.65335 D44 -0.26797 -0.00028 0.00000 0.03767 0.03767 -0.23030 D45 1.61600 -0.00071 0.00000 0.03078 0.03069 1.64669 D46 -2.62680 0.00020 0.00000 0.02418 0.02414 -2.60267 D47 1.97254 0.00023 0.00000 0.03951 0.03960 2.01214 D48 -2.42667 -0.00020 0.00000 0.03263 0.03262 -2.39405 D49 -0.38629 0.00071 0.00000 0.02602 0.02606 -0.36022 D50 2.69357 0.00001 0.00000 0.02810 0.02829 2.72186 D51 1.08627 -0.00045 0.00000 0.04523 0.04487 1.13115 D52 2.94378 0.00071 0.00000 0.01208 0.01159 2.95537 D53 -0.08243 0.00029 0.00000 0.01369 0.01349 -0.06894 D54 -0.40746 -0.00011 0.00000 -0.01046 -0.01061 -0.41808 D55 2.84951 -0.00053 0.00000 -0.00884 -0.00872 2.84080 D56 0.95843 0.00008 0.00000 -0.00485 -0.00460 0.95383 D57 -2.06778 -0.00034 0.00000 -0.00323 -0.00270 -2.07048 D58 1.05895 0.00043 0.00000 -0.03139 -0.03233 1.02662 D59 -1.96726 0.00001 0.00000 -0.02977 -0.03044 -1.99769 D60 2.31313 0.00075 0.00000 0.02769 0.02755 2.34068 D61 -1.96946 0.00073 0.00000 0.02828 0.02813 -1.94133 D62 0.18148 0.00036 0.00000 0.01705 0.01703 0.19850 D63 -1.03317 -0.00004 0.00000 0.00441 0.00449 -1.02869 D64 0.96742 -0.00005 0.00000 0.00500 0.00507 0.97249 D65 3.11836 -0.00043 0.00000 -0.00623 -0.00603 3.11232 D66 0.78534 0.00134 0.00000 0.03441 0.03375 0.81909 D67 2.78593 0.00132 0.00000 0.03500 0.03433 2.82026 D68 -1.34632 0.00095 0.00000 0.02376 0.02323 -1.32309 D69 0.41575 0.00013 0.00000 0.03077 0.03176 0.44751 D70 2.41634 0.00012 0.00000 0.03136 0.03235 2.44868 D71 -1.71591 -0.00026 0.00000 0.02012 0.02124 -1.69467 D72 1.51619 -0.00001 0.00000 0.05229 0.05203 1.56822 D73 -0.64907 0.00035 0.00000 0.00744 0.00719 -0.64188 D74 2.88724 0.00006 0.00000 0.07728 0.07706 2.96430 D75 -0.62957 0.00034 0.00000 0.06175 0.06181 -0.56776 D76 -2.79482 0.00070 0.00000 0.01690 0.01697 -2.77786 D77 0.74149 0.00041 0.00000 0.08674 0.08683 0.82832 D78 -2.62780 0.00080 0.00000 0.06130 0.06104 -2.56676 D79 1.49012 0.00116 0.00000 0.01645 0.01620 1.50633 D80 -1.25675 0.00087 0.00000 0.08629 0.08607 -1.17068 D81 -0.28054 -0.00004 0.00000 0.08417 0.08428 -0.19626 D82 1.78694 0.00062 0.00000 0.08283 0.08301 1.86996 D83 0.53566 -0.00067 0.00000 -0.02255 -0.02239 0.51327 D84 2.67808 -0.00031 0.00000 -0.01288 -0.01291 2.66517 D85 -1.52994 -0.00048 0.00000 -0.01892 -0.01889 -1.54883 D86 -1.60877 -0.00046 0.00000 -0.02698 -0.02681 -1.63558 D87 0.53365 -0.00010 0.00000 -0.01732 -0.01733 0.51632 D88 2.60881 -0.00027 0.00000 -0.02336 -0.02330 2.58551 D89 2.64663 -0.00077 0.00000 -0.03008 -0.02989 2.61674 D90 -1.49413 -0.00041 0.00000 -0.02042 -0.02041 -1.51454 D91 0.58103 -0.00057 0.00000 -0.02646 -0.02638 0.55465 D92 2.11072 -0.00007 0.00000 0.00352 0.00386 2.11458 D93 1.60065 -0.00011 0.00000 0.00565 0.00629 1.60694 D94 0.35899 0.00068 0.00000 -0.04489 -0.04515 0.31383 D95 -3.04950 0.00010 0.00000 -0.03197 -0.03213 -3.08163 D96 2.80108 0.00054 0.00000 -0.02977 -0.02984 2.77124 D97 -0.60741 -0.00004 0.00000 -0.01685 -0.01682 -0.62422 D98 -3.06892 0.00010 0.00000 -0.03974 -0.03925 -3.10818 D99 3.03080 0.00021 0.00000 -0.04393 -0.04296 2.98785 D100 2.39626 0.00086 0.00000 -0.02037 -0.02048 2.37578 D101 2.08426 0.00044 0.00000 -0.02423 -0.02411 2.06015 D102 -1.07391 0.00026 0.00000 -0.03276 -0.03288 -1.10679 D103 -1.38217 0.00077 0.00000 -0.02705 -0.02718 -1.40936 D104 -1.30493 0.00017 0.00000 -0.04081 -0.04067 -1.34560 D105 -1.61319 0.00068 0.00000 -0.03510 -0.03497 -1.64816 D106 2.78836 -0.00057 0.00000 0.01208 0.01186 2.80021 D107 2.46832 0.00036 0.00000 0.01269 0.01332 2.48164 Item Value Threshold Converged? Maximum Force 0.006837 0.000450 NO RMS Force 0.000869 0.000300 NO Maximum Displacement 0.180435 0.001800 NO RMS Displacement 0.026979 0.001200 NO Predicted change in Energy=-7.332890D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.575169 1.375400 -0.681938 2 8 0 0.818189 5.647002 -0.694075 3 6 0 0.898865 4.455049 -0.746915 4 6 0 0.271587 2.223110 -0.680303 5 8 0 -0.126637 3.602097 -0.957936 6 6 0 4.324933 3.856000 -1.265075 7 6 0 3.425206 4.248539 -0.110736 8 6 0 4.408379 1.689370 -0.309338 9 6 0 4.710522 2.544379 -1.347078 10 1 0 4.565000 4.565048 -2.032962 11 1 0 5.143608 2.160230 -2.248811 12 1 0 4.555086 0.637879 -0.449661 13 1 0 3.278328 5.319897 -0.045396 14 6 0 4.160492 2.156951 1.095217 15 1 0 3.279473 1.675826 1.500195 16 1 0 4.992295 1.809144 1.705516 17 6 0 4.004025 3.685010 1.192729 18 1 0 3.384585 3.944733 2.039892 19 1 0 4.976015 4.143629 1.340132 20 6 0 2.161298 3.608078 -0.680131 21 1 0 2.439460 3.566390 -1.787550 22 6 0 1.660079 2.260723 -0.372447 23 1 0 2.084250 1.467151 0.200301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.493126 0.000000 3 C 3.414855 1.195848 0.000000 4 C 1.198169 3.467276 2.319368 0.000000 5 O 2.288129 2.268029 1.350449 1.461939 0.000000 6 C 5.523081 3.978817 3.516432 4.408844 4.469371 7 C 4.958245 3.015381 2.613382 3.791053 3.708264 8 C 5.007310 5.357270 4.489671 4.187547 4.964431 9 C 5.454123 5.020253 4.305762 4.500217 4.966720 10 H 6.198423 4.123328 3.886716 5.074224 4.908606 11 H 5.981259 5.769232 5.053685 5.118668 5.614341 12 H 5.188198 6.254234 5.294062 4.573239 5.564482 13 H 5.551006 2.565164 2.627153 4.362761 3.921397 14 C 5.118163 5.152962 4.394646 4.275563 4.968235 15 H 4.439619 5.161684 4.294284 3.755193 4.621094 16 H 6.073279 6.157138 5.456317 5.305524 6.042526 17 C 5.460558 4.190346 3.741283 4.424534 4.657747 18 H 5.448805 4.118092 3.769020 4.478192 4.629584 19 H 6.524377 4.866790 4.590849 5.468290 5.622404 20 C 3.531728 2.441587 1.521696 2.342893 2.304747 21 H 3.887262 2.855373 2.060599 2.780301 2.697108 22 C 2.424029 3.504156 2.352603 1.422709 2.309639 23 H 2.803439 4.458023 3.351103 2.152367 3.284437 6 7 8 9 10 6 C 0.000000 7 C 1.515287 0.000000 8 C 2.369532 2.748712 0.000000 9 C 1.369581 2.466727 1.378128 0.000000 10 H 1.072395 2.257047 3.356328 2.138859 0.000000 11 H 2.124525 3.447508 2.126929 1.071567 2.482847 12 H 3.327788 3.798468 1.070909 2.112880 4.234335 13 H 2.173935 1.083351 3.811483 3.383645 2.485104 14 C 2.912866 2.523828 1.500951 2.533267 3.968383 15 H 3.673264 3.038945 2.132844 3.302916 4.741665 16 H 3.668706 3.421284 2.101175 3.152506 4.664098 17 C 2.484557 1.533499 2.530274 2.872421 3.390317 18 H 3.437286 2.172360 3.413751 3.897521 4.285594 19 H 2.700693 2.126272 3.011038 3.138341 3.424076 20 C 2.254981 1.527044 2.977969 2.841622 2.919542 21 H 1.977843 2.061244 3.095958 2.529080 2.361242 22 C 3.231585 2.671250 2.807771 3.214898 4.062732 23 H 3.588118 3.103389 2.389705 3.232973 4.553960 11 12 13 14 15 11 H 0.000000 12 H 2.429166 0.000000 13 H 4.279931 4.869787 0.000000 14 C 3.485549 2.202256 3.476123 0.000000 15 H 4.214819 2.550777 3.958295 1.082444 0.000000 16 H 3.972764 2.491546 4.281210 1.088728 1.730228 17 C 3.932913 3.505156 2.175419 1.539140 2.157853 18 H 4.967050 4.301538 2.500158 2.165780 2.334579 19 H 4.103959 3.958639 2.487053 2.161469 2.998988 20 C 3.667587 3.821703 2.140319 3.042106 3.120534 21 H 3.082607 3.852531 2.610284 3.641266 3.884472 22 C 3.958007 3.319736 3.476238 2.901185 2.543880 23 H 3.979721 2.686108 4.041019 2.363786 1.778153 16 17 18 19 20 16 H 0.000000 17 C 2.181399 0.000000 18 H 2.693934 1.081132 0.000000 19 H 2.362963 1.084815 1.749821 0.000000 20 C 4.116068 2.628530 3.001382 3.505839 0.000000 21 H 4.669731 3.368085 3.960519 4.068133 1.142579 22 C 3.952912 3.157919 3.410159 4.180154 1.470121 23 H 3.292318 3.096667 3.348638 4.101836 2.316175 21 22 23 21 H 0.000000 22 C 2.077190 0.000000 23 H 2.912822 1.066638 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.748165 2.063769 0.010161 2 8 0 -1.760426 -2.314356 -0.200957 3 6 0 -1.583967 -1.146415 -0.014332 4 6 0 -1.991209 1.135948 0.052304 5 8 0 -2.550334 -0.213035 0.122233 6 6 0 1.750655 -0.954437 1.085090 7 6 0 1.020633 -1.149244 -0.228383 8 6 0 2.181369 1.266695 0.380999 9 6 0 2.232553 0.297806 1.359709 10 1 0 1.797952 -1.748760 1.804009 11 1 0 2.544667 0.554841 2.352067 12 1 0 2.395921 2.280986 0.649378 13 1 0 0.791882 -2.189729 -0.425142 14 6 0 2.126065 0.951511 -1.085444 15 1 0 1.369411 1.555102 -1.570043 16 1 0 3.074052 1.262705 -1.521115 17 6 0 1.852605 -0.537654 -1.362137 18 1 0 1.359514 -0.656777 -2.316871 19 1 0 2.791000 -1.080318 -1.404002 20 6 0 -0.257466 -0.432792 0.201758 21 1 0 -0.161624 -0.516844 1.337204 22 6 0 -0.579959 0.981039 -0.039770 23 1 0 0.000956 1.773014 -0.455739 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3172052 0.6696417 0.5387224 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 796.1970446265 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 4.38D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\final project\Dielsalder_react_prod_ENDO_Qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999890 -0.014640 0.001585 0.001471 Ang= -1.70 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.529028784 A.U. after 15 cycles NFock= 15 Conv=0.27D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000531861 0.000236452 -0.000363781 2 8 -0.000382283 -0.000071613 0.000287812 3 6 0.002810889 0.001295327 0.000647005 4 6 0.001928921 0.001538838 -0.002264849 5 8 -0.002503889 -0.001261074 -0.000275143 6 6 -0.000452976 0.003224602 -0.000342167 7 6 -0.000147957 0.000987920 0.001011818 8 6 0.001103176 -0.000193978 0.000789168 9 6 0.000869638 -0.001487304 -0.000873411 10 1 0.000420418 0.000258830 0.000231798 11 1 -0.000012608 -0.000125208 0.000218137 12 1 -0.000132165 -0.002137797 -0.000094229 13 1 0.001390973 -0.001818277 -0.001809358 14 6 -0.000560832 -0.000444873 -0.000376995 15 1 0.001269008 -0.000601099 0.000824754 16 1 0.000991071 0.001020338 -0.001117049 17 6 -0.000823863 0.000191085 0.000020989 18 1 -0.001094784 -0.000350574 -0.000742034 19 1 -0.000301917 0.000194074 0.001167883 20 6 -0.002027764 -0.004560957 -0.001100666 21 1 -0.001711413 0.001691845 -0.000412828 22 6 0.004614429 -0.006934616 0.010956081 23 1 -0.005777932 0.009348060 -0.006382935 ------------------------------------------------------------------- Cartesian Forces: Max 0.010956081 RMS 0.002568919 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009318633 RMS 0.000903494 Search for a saddle point. Step number 81 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 80 81 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.01068 -0.00119 0.00599 0.01049 0.01196 Eigenvalues --- 0.01421 0.01555 0.01780 0.01997 0.02241 Eigenvalues --- 0.02433 0.02818 0.03077 0.03319 0.03353 Eigenvalues --- 0.03704 0.03962 0.04005 0.04199 0.04397 Eigenvalues --- 0.04472 0.04823 0.05149 0.06236 0.06684 Eigenvalues --- 0.07226 0.07790 0.08081 0.08127 0.09052 Eigenvalues --- 0.11115 0.12127 0.12539 0.12648 0.13455 Eigenvalues --- 0.14123 0.14680 0.16445 0.17115 0.18858 Eigenvalues --- 0.21793 0.22406 0.23782 0.24715 0.25341 Eigenvalues --- 0.26416 0.27451 0.28106 0.28866 0.29357 Eigenvalues --- 0.29679 0.30048 0.30667 0.31128 0.33662 Eigenvalues --- 0.34673 0.35017 0.35644 0.35714 0.45497 Eigenvalues --- 0.55829 0.85612 0.869691000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R17 D13 D16 A57 D81 1 0.29591 0.28035 0.27129 -0.26936 -0.26272 D74 A59 D82 D77 D80 1 -0.24360 0.23351 -0.20687 -0.20661 -0.20109 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00043 0.00561 -0.00126 -0.01068 2 R2 -0.00048 0.00846 0.00103 -0.00119 3 R3 0.00761 -0.03762 0.00010 0.00599 4 R4 0.00440 0.00421 0.00069 0.01049 5 R5 0.01536 0.03125 0.00058 0.01196 6 R6 -0.00460 -0.03531 -0.00037 0.01421 7 R7 0.00642 -0.01372 0.00037 0.01555 8 R8 -0.01212 0.00780 -0.00070 0.01780 9 R9 -0.00047 0.00107 0.00008 0.01997 10 R10 -0.03475 0.01205 0.00037 0.02241 11 R11 0.01928 0.00635 -0.00003 0.02433 12 R12 -0.09559 0.00073 -0.00155 0.02818 13 R13 -0.21824 0.02582 0.00036 0.03077 14 R14 -0.01883 -0.02318 0.00083 0.03319 15 R15 0.00453 -0.00638 -0.00169 0.03353 16 R16 -0.04302 -0.02376 0.00125 0.03704 17 R17 -0.19015 0.29591 0.00096 0.03962 18 R18 -0.15778 -0.04163 0.00082 0.04005 19 R19 -0.00049 -0.00026 -0.00040 0.04199 20 R20 -0.19496 -0.11510 0.00042 0.04397 21 R21 -0.11555 0.05521 0.00111 0.04472 22 R22 -0.00083 0.00056 -0.00055 0.04823 23 R23 -0.00069 0.00214 -0.00050 0.05149 24 R24 -0.02757 0.00964 -0.00036 0.06236 25 R25 -0.00086 -0.00084 -0.00169 0.06684 26 R26 -0.00078 0.00147 0.00195 0.07226 27 R27 0.03250 0.02564 -0.00092 0.07790 28 R28 0.01099 0.00178 -0.00041 0.08081 29 R29 0.02422 0.05938 -0.00064 0.08127 30 A1 0.00174 0.02064 -0.00018 0.09052 31 A2 -0.00428 -0.03261 -0.00100 0.11115 32 A3 0.00398 0.01228 -0.00138 0.12127 33 A4 0.00729 -0.01228 -0.00146 0.12539 34 A5 0.00529 0.02489 -0.00064 0.12648 35 A6 -0.01096 -0.01312 -0.00203 0.13455 36 A7 0.00265 -0.00043 -0.00073 0.14123 37 A8 -0.00424 0.00686 -0.00039 0.14680 38 A9 0.00210 0.00156 0.00199 0.16445 39 A10 0.00201 -0.01107 -0.00093 0.17115 40 A11 -0.01082 0.00615 -0.00372 0.18858 41 A12 -0.01855 0.00550 0.00013 0.21793 42 A13 0.12814 -0.01470 0.00052 0.22406 43 A14 0.07232 -0.02066 -0.00152 0.23782 44 A15 -0.00348 -0.01180 0.00312 0.24715 45 A16 0.05672 0.00657 -0.00557 0.25341 46 A17 -0.13728 0.00910 -0.00544 0.26416 47 A18 -0.08277 0.00068 -0.00054 0.27451 48 A19 -0.01011 -0.01351 -0.00301 0.28106 49 A20 0.05349 0.03021 -0.00258 0.28866 50 A21 0.11896 -0.04385 -0.00290 0.29357 51 A22 0.14682 -0.08639 0.00170 0.29679 52 A23 -0.04168 0.00934 -0.00063 0.30048 53 A24 -0.02903 -0.00612 -0.00040 0.30667 54 A25 -0.09638 -0.05461 0.00026 0.31128 55 A26 -0.14125 0.02811 -0.00019 0.33662 56 A27 -0.02391 0.01122 -0.00005 0.34673 57 A28 0.00982 -0.01040 -0.00086 0.35017 58 A29 0.01324 -0.00241 0.00015 0.35644 59 A30 0.02947 0.00219 -0.00050 0.35714 60 A31 -0.00641 0.00144 0.00166 0.45497 61 A32 -0.03708 -0.01567 0.00081 0.55829 62 A33 -0.00649 0.00412 0.00069 0.85612 63 A34 -0.00361 0.00049 -0.00062 0.86969 64 A35 0.02661 0.00878 0.000001000.00000 65 A36 0.00646 0.01702 0.000001000.00000 66 A37 -0.01902 -0.00544 0.000001000.00000 67 A38 0.01573 -0.00279 0.000001000.00000 68 A39 -0.00304 -0.01191 0.000001000.00000 69 A40 -0.00033 0.00524 0.000001000.00000 70 A41 0.00067 -0.00217 0.000001000.00000 71 A42 0.09462 -0.03152 0.000001000.00000 72 A43 -0.05099 0.03205 0.000001000.00000 73 A44 -0.00934 -0.01788 0.000001000.00000 74 A45 -0.10183 0.00487 0.000001000.00000 75 A46 0.02691 -0.00553 0.000001000.00000 76 A47 -0.06033 0.01417 0.000001000.00000 77 A48 -0.02430 0.05424 0.000001000.00000 78 A49 0.04374 -0.00772 0.000001000.00000 79 A50 0.03739 -0.01244 0.000001000.00000 80 A51 -0.11690 0.04927 0.000001000.00000 81 A52 0.01703 0.02085 0.000001000.00000 82 A53 0.01449 0.07986 0.000001000.00000 83 A54 0.00610 -0.04258 0.000001000.00000 84 A55 0.01198 -0.15415 0.000001000.00000 85 A56 0.03152 0.10070 0.000001000.00000 86 A57 -0.04069 -0.26936 0.000001000.00000 87 A58 -0.03398 0.17962 0.000001000.00000 88 A59 -0.03830 0.23351 0.000001000.00000 89 D1 0.02681 0.00391 0.000001000.00000 90 D2 0.00236 -0.00001 0.000001000.00000 91 D3 -0.15951 0.06692 0.000001000.00000 92 D4 -0.04108 0.05273 0.000001000.00000 93 D5 -0.01678 -0.00151 0.000001000.00000 94 D6 -0.13423 0.07338 0.000001000.00000 95 D7 -0.01580 0.05918 0.000001000.00000 96 D8 0.00849 0.00494 0.000001000.00000 97 D9 0.01104 -0.00667 0.000001000.00000 98 D10 -0.00907 -0.00155 0.000001000.00000 99 D11 0.18489 -0.01834 0.000001000.00000 100 D12 -0.01273 0.01100 0.000001000.00000 101 D13 0.02796 0.28035 0.000001000.00000 102 D14 0.20989 -0.02740 0.000001000.00000 103 D15 0.01227 0.00193 0.000001000.00000 104 D16 0.05297 0.27129 0.000001000.00000 105 D17 -0.02513 -0.05649 0.000001000.00000 106 D18 0.00055 -0.04963 0.000001000.00000 107 D19 0.09849 -0.05463 0.000001000.00000 108 D20 0.08451 -0.04823 0.000001000.00000 109 D21 -0.02639 -0.08632 0.000001000.00000 110 D22 -0.00070 -0.07946 0.000001000.00000 111 D23 0.09723 -0.08445 0.000001000.00000 112 D24 0.08326 -0.07805 0.000001000.00000 113 D25 -0.00333 -0.01228 0.000001000.00000 114 D26 -0.01068 -0.02787 0.000001000.00000 115 D27 -0.00206 0.01718 0.000001000.00000 116 D28 -0.00941 0.00159 0.000001000.00000 117 D29 -0.03561 0.02282 0.000001000.00000 118 D30 -0.02308 0.02988 0.000001000.00000 119 D31 -0.02278 0.03720 0.000001000.00000 120 D32 -0.00609 0.01921 0.000001000.00000 121 D33 0.00644 0.02626 0.000001000.00000 122 D34 0.00674 0.03358 0.000001000.00000 123 D35 0.03899 0.01298 0.000001000.00000 124 D36 0.05152 0.02003 0.000001000.00000 125 D37 0.05182 0.02735 0.000001000.00000 126 D38 0.05128 -0.00246 0.000001000.00000 127 D39 0.06381 0.00459 0.000001000.00000 128 D40 0.06411 0.01191 0.000001000.00000 129 D41 0.08734 -0.01310 0.000001000.00000 130 D42 -0.00215 0.01675 0.000001000.00000 131 D43 -0.08620 0.08058 0.000001000.00000 132 D44 0.14666 -0.01088 0.000001000.00000 133 D45 0.05717 0.01897 0.000001000.00000 134 D46 -0.02688 0.08280 0.000001000.00000 135 D47 0.07710 -0.01352 0.000001000.00000 136 D48 -0.01239 0.01633 0.000001000.00000 137 D49 -0.09644 0.08016 0.000001000.00000 138 D50 0.01828 0.01376 0.000001000.00000 139 D51 -0.07054 0.02865 0.000001000.00000 140 D52 -0.00702 -0.05251 0.000001000.00000 141 D53 0.00051 -0.03644 0.000001000.00000 142 D54 -0.00407 0.08286 0.000001000.00000 143 D55 0.00346 0.09893 0.000001000.00000 144 D56 -0.04485 -0.01290 0.000001000.00000 145 D57 -0.03732 0.00317 0.000001000.00000 146 D58 -0.07274 0.07859 0.000001000.00000 147 D59 -0.06521 0.09465 0.000001000.00000 148 D60 -0.02822 -0.10664 0.000001000.00000 149 D61 -0.02427 -0.09984 0.000001000.00000 150 D62 -0.01896 -0.09781 0.000001000.00000 151 D63 -0.02173 0.02345 0.000001000.00000 152 D64 -0.01778 0.03025 0.000001000.00000 153 D65 -0.01247 0.03228 0.000001000.00000 154 D66 -0.09622 -0.00956 0.000001000.00000 155 D67 -0.09228 -0.00276 0.000001000.00000 156 D68 -0.08696 -0.00073 0.000001000.00000 157 D69 -0.11609 -0.01409 0.000001000.00000 158 D70 -0.11214 -0.00729 0.000001000.00000 159 D71 -0.10683 -0.00526 0.000001000.00000 160 D72 -0.14641 0.05192 0.000001000.00000 161 D73 0.01939 0.02507 0.000001000.00000 162 D74 0.09096 -0.24360 0.000001000.00000 163 D75 -0.18114 0.08891 0.000001000.00000 164 D76 -0.01534 0.06205 0.000001000.00000 165 D77 0.05623 -0.20661 0.000001000.00000 166 D78 -0.11089 0.09443 0.000001000.00000 167 D79 0.05491 0.06758 0.000001000.00000 168 D80 0.12648 -0.20109 0.000001000.00000 169 D81 0.08867 -0.26272 0.000001000.00000 170 D82 0.07780 -0.20687 0.000001000.00000 171 D83 0.04339 0.04298 0.000001000.00000 172 D84 0.02160 0.03956 0.000001000.00000 173 D85 0.02037 0.03287 0.000001000.00000 174 D86 0.03389 0.05072 0.000001000.00000 175 D87 0.01210 0.04729 0.000001000.00000 176 D88 0.01087 0.04061 0.000001000.00000 177 D89 0.02838 0.04022 0.000001000.00000 178 D90 0.00658 0.03680 0.000001000.00000 179 D91 0.00535 0.03011 0.000001000.00000 180 D92 0.05185 -0.02181 0.000001000.00000 181 D93 0.07685 -0.02189 0.000001000.00000 182 D94 -0.01146 -0.00508 0.000001000.00000 183 D95 -0.14227 0.03937 0.000001000.00000 184 D96 0.17763 -0.09412 0.000001000.00000 185 D97 0.04682 -0.04966 0.000001000.00000 186 D98 -0.17063 0.07666 0.000001000.00000 187 D99 -0.18368 0.07718 0.000001000.00000 188 D100 0.08886 -0.04372 0.000001000.00000 189 D101 0.09757 -0.04905 0.000001000.00000 190 D102 -0.04593 0.04513 0.000001000.00000 191 D103 -0.06201 0.03738 0.000001000.00000 192 D104 -0.03665 0.06504 0.000001000.00000 193 D105 -0.05273 0.05729 0.000001000.00000 194 D106 -0.15108 0.05902 0.000001000.00000 195 D107 -0.17822 0.07389 0.000001000.00000 RFO step: Lambda0=1.470972448D-04 Lambda=-2.18090113D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.545 Iteration 1 RMS(Cart)= 0.03526559 RMS(Int)= 0.00068808 Iteration 2 RMS(Cart)= 0.00074652 RMS(Int)= 0.00027624 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00027624 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26421 -0.00054 0.00000 0.00187 0.00187 2.26608 R2 2.25983 -0.00003 0.00000 0.00110 0.00110 2.26093 R3 2.55198 0.00147 0.00000 -0.00082 -0.00061 2.55137 R4 2.87559 -0.00037 0.00000 -0.00095 -0.00110 2.87448 R5 2.76266 -0.00054 0.00000 0.00609 0.00639 2.76906 R6 2.68853 -0.00090 0.00000 -0.01191 -0.01193 2.67660 R7 2.86348 0.00034 0.00000 0.00001 -0.00007 2.86341 R8 2.58813 0.00250 0.00000 0.01882 0.01901 2.60715 R9 2.02653 0.00010 0.00000 0.00041 0.00041 2.02694 R10 2.04724 -0.00162 0.00000 0.00050 0.00075 2.04799 R11 2.89789 -0.00011 0.00000 -0.00012 -0.00032 2.89757 R12 2.88570 0.00025 0.00000 0.00137 0.00070 2.88640 R13 3.89519 0.00081 0.00000 -0.00680 -0.00712 3.88807 R14 2.60428 0.00089 0.00000 -0.00764 -0.00740 2.59688 R15 2.02372 0.00084 0.00000 0.00108 0.00122 2.02495 R16 2.83639 -0.00076 0.00000 -0.00453 -0.00406 2.83233 R17 5.30592 -0.00181 0.00000 0.14860 0.14836 5.45428 R18 4.51589 0.00065 0.00000 0.11495 0.11576 4.63165 R19 2.02497 -0.00014 0.00000 -0.00015 -0.00015 2.02482 R20 5.07601 0.00219 0.00000 0.19621 0.19596 5.27197 R21 4.93272 -0.00060 0.00000 0.01772 0.01756 4.95028 R22 2.04552 -0.00046 0.00000 -0.00227 -0.00227 2.04326 R23 2.05740 -0.00019 0.00000 0.00052 0.00052 2.05792 R24 2.90855 -0.00022 0.00000 0.00436 0.00483 2.91338 R25 2.04304 -0.00004 0.00000 -0.00051 -0.00051 2.04253 R26 2.05000 -0.00003 0.00000 0.00022 0.00022 2.05023 R27 2.15916 0.00048 0.00000 0.01277 0.01331 2.17247 R28 2.77813 -0.00138 0.00000 -0.02065 -0.02166 2.75647 R29 2.01565 -0.00932 0.00000 -0.04253 -0.04270 1.97295 A1 2.19595 -0.00031 0.00000 0.00307 0.00331 2.19926 A2 2.22536 0.00051 0.00000 -0.00327 -0.00305 2.22231 A3 1.86012 -0.00021 0.00000 0.00084 0.00033 1.86045 A4 2.06530 -0.00056 0.00000 -0.00488 -0.00473 2.06057 A5 2.35847 -0.00078 0.00000 -0.00014 0.00002 2.35848 A6 1.85667 0.00134 0.00000 0.00565 0.00530 1.86197 A7 1.93825 -0.00135 0.00000 -0.00545 -0.00568 1.93258 A8 2.04977 -0.00060 0.00000 0.00817 0.00823 2.05800 A9 2.10264 0.00023 0.00000 -0.00267 -0.00268 2.09996 A10 2.12622 0.00036 0.00000 -0.00501 -0.00506 2.12116 A11 1.96344 -0.00082 0.00000 -0.00292 -0.00275 1.96069 A12 1.90520 0.00015 0.00000 0.00268 0.00223 1.90743 A13 1.66970 0.00041 0.00000 -0.01162 -0.01154 1.65816 A14 1.13571 0.00046 0.00000 -0.02426 -0.02419 1.11151 A15 1.94262 0.00026 0.00000 0.00586 0.00605 1.94867 A16 1.90185 0.00036 0.00000 0.00300 0.00291 1.90477 A17 2.06602 -0.00043 0.00000 0.00032 0.00032 2.06634 A18 2.41940 -0.00010 0.00000 -0.01528 -0.01577 2.40364 A19 2.07198 0.00028 0.00000 0.00239 0.00272 2.07470 A20 2.15027 -0.00007 0.00000 -0.00696 -0.00802 2.14225 A21 1.64228 0.00038 0.00000 -0.02896 -0.02909 1.61319 A22 2.01696 -0.00144 0.00000 -0.04926 -0.04923 1.96773 A23 2.03881 -0.00010 0.00000 0.01047 0.01077 2.04958 A24 1.90810 -0.00057 0.00000 0.02668 0.02686 1.93496 A25 1.36534 -0.00040 0.00000 -0.02292 -0.02311 1.34223 A26 1.23320 0.00026 0.00000 -0.02486 -0.02476 1.20844 A27 2.07984 -0.00036 0.00000 0.01044 0.01075 2.09060 A28 2.10307 0.00033 0.00000 -0.00876 -0.00890 2.09417 A29 2.09423 0.00001 0.00000 -0.00295 -0.00318 2.09105 A30 1.92416 -0.00002 0.00000 0.00428 0.00392 1.92809 A31 1.87429 -0.00047 0.00000 -0.01297 -0.01299 1.86131 A32 1.96639 0.00056 0.00000 0.01257 0.01287 1.97926 A33 1.84432 0.00017 0.00000 -0.00082 -0.00071 1.84361 A34 1.91223 -0.00043 0.00000 0.00808 0.00793 1.92016 A35 1.93833 0.00017 0.00000 -0.01238 -0.01255 1.92578 A36 1.92768 -0.00001 0.00000 0.01333 0.01316 1.94084 A37 1.94068 -0.00042 0.00000 -0.00653 -0.00649 1.93419 A38 1.87374 0.00036 0.00000 -0.00064 -0.00062 1.87312 A39 1.92452 0.00011 0.00000 0.00528 0.00534 1.92986 A40 1.91478 -0.00005 0.00000 -0.01115 -0.01110 1.90368 A41 1.88108 0.00002 0.00000 -0.00106 -0.00109 1.87999 A42 2.05962 -0.00040 0.00000 -0.00650 -0.00612 2.05350 A43 1.75152 -0.00048 0.00000 -0.00208 -0.00224 1.74928 A44 1.80951 0.00064 0.00000 0.01214 0.01216 1.82167 A45 1.74691 0.00017 0.00000 -0.01059 -0.01061 1.73630 A46 2.20004 -0.00044 0.00000 -0.00518 -0.00570 2.19434 A47 3.56103 0.00016 0.00000 0.01005 0.00992 3.57095 A48 1.88446 0.00062 0.00000 0.01692 0.01719 1.90165 A49 0.81741 -0.00016 0.00000 0.00437 0.00418 0.82159 A50 0.93583 0.00007 0.00000 -0.00371 -0.00382 0.93201 A51 2.83965 -0.00052 0.00000 0.01547 0.01564 2.85530 A52 1.88776 -0.00064 0.00000 0.00450 0.00416 1.89192 A53 2.07674 -0.00034 0.00000 0.01768 0.01838 2.09512 A54 1.42779 0.00082 0.00000 -0.00868 -0.00875 1.41905 A55 0.98518 0.00022 0.00000 -0.01602 -0.01648 0.96870 A56 3.96449 -0.00098 0.00000 0.02218 0.02254 3.98704 A57 3.36918 -0.00047 0.00000 0.01352 0.01382 3.38300 A58 1.77528 0.00163 0.00000 0.03894 0.03891 1.81419 A59 2.05506 0.00157 0.00000 0.01861 0.01889 2.07395 D1 -2.93044 -0.00004 0.00000 -0.00873 -0.00849 -2.93893 D2 0.27093 -0.00002 0.00000 -0.01967 -0.01951 0.25142 D3 0.32125 -0.00016 0.00000 0.02862 0.02887 0.35013 D4 -1.55310 0.00007 0.00000 0.04481 0.04494 -1.50816 D5 2.84563 -0.00054 0.00000 0.02789 0.02775 2.87338 D6 -2.88144 -0.00022 0.00000 0.04008 0.04037 -2.84107 D7 1.52740 0.00002 0.00000 0.05627 0.05643 1.58383 D8 -0.35707 -0.00060 0.00000 0.03935 0.03924 -0.31782 D9 3.00015 0.00023 0.00000 -0.00462 -0.00471 2.99543 D10 -0.07378 0.00031 0.00000 -0.01235 -0.01233 -0.08611 D11 0.90946 -0.00003 0.00000 0.00833 0.00843 0.91789 D12 3.06117 -0.00047 0.00000 0.02887 0.02894 3.09011 D13 -0.30801 -0.00001 0.00000 0.01535 0.01512 -0.29289 D14 -2.31660 -0.00009 0.00000 0.01777 0.01776 -2.29884 D15 -0.16489 -0.00053 0.00000 0.03830 0.03827 -0.12662 D16 2.74912 -0.00006 0.00000 0.02478 0.02445 2.77357 D17 3.00699 0.00014 0.00000 -0.02258 -0.02268 2.98431 D18 0.84156 0.00027 0.00000 -0.03005 -0.03019 0.81137 D19 -1.29972 0.00050 0.00000 -0.02578 -0.02583 -1.32555 D20 -1.52512 0.00041 0.00000 -0.01184 -0.01165 -1.53677 D21 -0.23518 -0.00002 0.00000 -0.01745 -0.01743 -0.25261 D22 -2.40061 0.00011 0.00000 -0.02493 -0.02494 -2.42555 D23 1.74129 0.00035 0.00000 -0.02066 -0.02058 1.72071 D24 1.51590 0.00026 0.00000 -0.00672 -0.00640 1.50949 D25 -0.13684 -0.00013 0.00000 -0.00311 -0.00282 -0.13966 D26 2.88686 -0.00040 0.00000 -0.01570 -0.01535 2.87151 D27 3.10678 0.00003 0.00000 -0.00847 -0.00830 3.09848 D28 -0.15271 -0.00023 0.00000 -0.02105 -0.02082 -0.17353 D29 -0.99696 -0.00040 0.00000 0.03729 0.03736 -0.95960 D30 -3.13946 -0.00025 0.00000 0.02572 0.02579 -3.11367 D31 1.09009 -0.00025 0.00000 0.03102 0.03105 1.12115 D32 3.10858 0.00036 0.00000 0.03504 0.03505 -3.13956 D33 0.96608 0.00052 0.00000 0.02347 0.02347 0.98955 D34 -1.08755 0.00051 0.00000 0.02877 0.02874 -1.05881 D35 0.88532 -0.00002 0.00000 0.02467 0.02453 0.90985 D36 -1.25718 0.00014 0.00000 0.01310 0.01296 -1.24422 D37 2.97238 0.00013 0.00000 0.01840 0.01823 2.99060 D38 0.28940 0.00046 0.00000 0.00302 0.00317 0.29257 D39 -1.85310 0.00061 0.00000 -0.00855 -0.00841 -1.86150 D40 2.37646 0.00061 0.00000 -0.00325 -0.00314 2.37332 D41 -2.25747 0.00036 0.00000 0.04393 0.04369 -2.21378 D42 -0.38048 -0.00024 0.00000 0.03265 0.03250 -0.34797 D43 1.65335 0.00042 0.00000 0.03841 0.03832 1.69167 D44 -0.23030 -0.00026 0.00000 0.03656 0.03653 -0.19377 D45 1.64669 -0.00087 0.00000 0.02528 0.02534 1.67203 D46 -2.60267 -0.00020 0.00000 0.03105 0.03116 -2.57151 D47 2.01214 0.00007 0.00000 0.04811 0.04832 2.06047 D48 -2.39405 -0.00053 0.00000 0.03682 0.03714 -2.35691 D49 -0.36022 0.00013 0.00000 0.04259 0.04295 -0.31727 D50 2.72186 -0.00016 0.00000 0.03088 0.03106 2.75292 D51 1.13115 -0.00096 0.00000 0.04722 0.04710 1.17825 D52 2.95537 -0.00064 0.00000 -0.00286 -0.00279 2.95259 D53 -0.06894 -0.00040 0.00000 0.01007 0.01011 -0.05883 D54 -0.41808 -0.00007 0.00000 0.02903 0.02883 -0.38925 D55 2.84080 0.00017 0.00000 0.04195 0.04173 2.88252 D56 0.95383 -0.00030 0.00000 -0.01690 -0.01707 0.93676 D57 -2.07048 -0.00006 0.00000 -0.00398 -0.00417 -2.07465 D58 1.02662 -0.00064 0.00000 -0.03459 -0.03361 0.99301 D59 -1.99769 -0.00040 0.00000 -0.02166 -0.02071 -2.01840 D60 2.34068 0.00016 0.00000 0.00359 0.00377 2.34445 D61 -1.94133 0.00009 0.00000 -0.00231 -0.00219 -1.94352 D62 0.19850 0.00034 0.00000 -0.01889 -0.01888 0.17963 D63 -1.02869 0.00077 0.00000 0.03397 0.03401 -0.99468 D64 0.97249 0.00070 0.00000 0.02806 0.02805 1.00054 D65 3.11232 0.00094 0.00000 0.01149 0.01136 3.12369 D66 0.81909 -0.00005 0.00000 0.05247 0.05257 0.87166 D67 2.82026 -0.00012 0.00000 0.04657 0.04661 2.86687 D68 -1.32309 0.00013 0.00000 0.03000 0.02993 -1.29316 D69 0.44751 0.00174 0.00000 0.07611 0.07577 0.52328 D70 2.44868 0.00168 0.00000 0.07021 0.06981 2.51849 D71 -1.69467 0.00192 0.00000 0.05364 0.05312 -1.64155 D72 1.56822 -0.00028 0.00000 0.03892 0.03883 1.60705 D73 -0.64188 0.00022 0.00000 0.02049 0.02056 -0.62132 D74 2.96430 -0.00011 0.00000 0.02899 0.02907 2.99337 D75 -0.56776 -0.00059 0.00000 0.04144 0.04144 -0.52632 D76 -2.77786 -0.00008 0.00000 0.02300 0.02316 -2.75469 D77 0.82832 -0.00042 0.00000 0.03150 0.03167 0.85999 D78 -2.56676 -0.00041 0.00000 0.03881 0.03892 -2.52784 D79 1.50633 0.00009 0.00000 0.02037 0.02065 1.52698 D80 -1.17068 -0.00024 0.00000 0.02887 0.02916 -1.14152 D81 -0.19626 0.00002 0.00000 0.03644 0.03559 -0.16068 D82 1.86996 0.00023 0.00000 0.02678 0.02749 1.89745 D83 0.51327 -0.00004 0.00000 -0.01032 -0.01042 0.50285 D84 2.66517 -0.00050 0.00000 -0.00581 -0.00578 2.65939 D85 -1.54883 -0.00045 0.00000 -0.01076 -0.01071 -1.55954 D86 -1.63558 -0.00009 0.00000 -0.03048 -0.03070 -1.66628 D87 0.51632 -0.00056 0.00000 -0.02598 -0.02606 0.49026 D88 2.58551 -0.00050 0.00000 -0.03092 -0.03099 2.55451 D89 2.61674 -0.00014 0.00000 -0.02710 -0.02721 2.58954 D90 -1.51454 -0.00060 0.00000 -0.02260 -0.02257 -1.53711 D91 0.55465 -0.00055 0.00000 -0.02754 -0.02750 0.52714 D92 2.11458 -0.00052 0.00000 -0.01099 -0.01053 2.10404 D93 1.60694 -0.00009 0.00000 -0.00901 -0.00852 1.59841 D94 0.31383 0.00067 0.00000 -0.04719 -0.04709 0.26674 D95 -3.08163 0.00019 0.00000 -0.03113 -0.03101 -3.11264 D96 2.77124 0.00032 0.00000 -0.04777 -0.04765 2.72359 D97 -0.62422 -0.00016 0.00000 -0.03171 -0.03157 -0.65579 D98 -3.10818 0.00032 0.00000 -0.02474 -0.02492 -3.13309 D99 2.98785 0.00041 0.00000 -0.02266 -0.02280 2.96504 D100 2.37578 0.00037 0.00000 -0.03452 -0.03445 2.34133 D101 2.06015 0.00076 0.00000 -0.03687 -0.03669 2.02346 D102 -1.10679 0.00001 0.00000 -0.02946 -0.02922 -1.13601 D103 -1.40936 0.00001 0.00000 -0.02109 -0.02091 -1.43027 D104 -1.34560 0.00004 0.00000 -0.03120 -0.03091 -1.37650 D105 -1.64816 0.00004 0.00000 -0.02282 -0.02260 -1.67076 D106 2.80021 -0.00054 0.00000 0.01479 0.01492 2.81514 D107 2.48164 -0.00074 0.00000 0.01768 0.01780 2.49945 Item Value Threshold Converged? Maximum Force 0.009319 0.000450 NO RMS Force 0.000903 0.000300 NO Maximum Displacement 0.209886 0.001800 NO RMS Displacement 0.035340 0.001200 NO Predicted change in Energy=-9.258773D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.613046 1.418428 -0.596269 2 8 0 0.850157 5.662839 -0.805142 3 6 0 0.904793 4.467658 -0.803837 4 6 0 0.248832 2.250988 -0.640913 5 8 0 -0.136790 3.625285 -0.972229 6 6 0 4.304323 3.859830 -1.254128 7 6 0 3.404905 4.240561 -0.095649 8 6 0 4.461091 1.677051 -0.312746 9 6 0 4.723464 2.548372 -1.342512 10 1 0 4.527812 4.573228 -2.023291 11 1 0 5.143870 2.180992 -2.257049 12 1 0 4.632679 0.630238 -0.464309 13 1 0 3.257631 5.311816 -0.023268 14 6 0 4.185639 2.136026 1.087212 15 1 0 3.331206 1.613881 1.495131 16 1 0 5.036279 1.823392 1.691039 17 6 0 3.977631 3.659269 1.202496 18 1 0 3.339019 3.892893 2.042648 19 1 0 4.936902 4.136080 1.374341 20 6 0 2.149524 3.601333 -0.685905 21 1 0 2.465767 3.547063 -1.789841 22 6 0 1.637668 2.273949 -0.363811 23 1 0 2.070512 1.510465 0.201661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.494399 0.000000 3 C 3.412436 1.196431 0.000000 4 C 1.199160 3.468327 2.317423 0.000000 5 O 2.288752 2.270156 1.350126 1.465321 0.000000 6 C 5.529353 3.922205 3.482674 4.405838 4.456227 7 C 4.935483 3.008820 2.608384 3.770479 3.700076 8 C 5.088628 5.400723 4.547077 4.263827 5.036967 9 C 5.505633 4.999118 4.307676 4.539054 4.991885 10 H 6.198192 4.024462 3.824197 5.060972 4.874612 11 H 6.040015 5.715529 5.030948 5.155404 5.623354 12 H 5.306250 6.304818 5.360803 4.677193 5.654744 13 H 5.519868 2.555480 2.618728 4.336245 3.907301 14 C 5.135800 5.210073 4.447081 4.300940 5.014238 15 H 4.468701 5.276450 4.395085 3.803895 4.707505 16 H 6.108244 6.204506 5.503247 5.342330 6.091014 17 C 5.415833 4.222085 3.757818 4.391509 4.653927 18 H 5.357769 4.175770 3.789233 4.409831 4.608941 19 H 6.486206 4.876743 4.594813 5.439928 5.613346 20 C 3.522060 2.439750 1.521112 2.331971 2.304297 21 H 3.928714 2.838370 2.063090 2.813298 2.729086 22 C 2.419022 3.507068 2.354376 1.416396 2.311922 23 H 2.801187 4.443550 3.333904 2.139352 3.274548 6 7 8 9 10 6 C 0.000000 7 C 1.515250 0.000000 8 C 2.382290 2.781051 0.000000 9 C 1.379642 2.481283 1.374212 0.000000 10 H 1.072612 2.255525 3.364262 2.145176 0.000000 11 H 2.128189 3.455065 2.121429 1.071489 2.481324 12 H 3.340943 3.831158 1.071556 2.111569 4.241297 13 H 2.172290 1.083751 3.839743 3.394951 2.481726 14 C 2.909890 2.537277 1.498804 2.522468 3.966392 15 H 3.680988 3.071720 2.132850 3.296039 4.750673 16 H 3.654703 3.419991 2.089835 3.134626 4.649343 17 C 2.486354 1.533328 2.541432 2.875313 3.397606 18 H 3.435352 2.167379 3.422994 3.896631 4.290449 19 H 2.717595 2.125747 3.019849 3.153992 3.449980 20 C 2.243403 1.527415 3.030751 2.857451 2.896452 21 H 1.940386 2.057476 3.108066 2.508920 2.315069 22 C 3.227806 2.657555 2.886280 3.248892 4.048888 23 H 3.553696 3.053265 2.450965 3.240351 4.513232 11 12 13 14 15 11 H 0.000000 12 H 2.424886 0.000000 13 H 4.283659 4.899229 0.000000 14 C 3.479125 2.207818 3.489987 0.000000 15 H 4.205499 2.549665 3.998208 1.081244 0.000000 16 H 3.965710 2.496405 4.274522 1.089006 1.729031 17 C 3.938765 3.518857 2.179864 1.541696 2.164974 18 H 4.967444 4.313156 2.507583 2.171684 2.343872 19 H 4.129432 3.970406 2.481051 2.155703 2.992380 20 C 3.667693 3.878476 2.143067 3.071943 3.178562 21 H 3.042477 3.867869 2.619577 3.636815 3.908609 22 C 3.985780 3.417891 3.459607 2.935413 2.599890 23 H 3.992542 2.789806 3.988748 2.376823 1.809173 16 17 18 19 20 16 H 0.000000 17 C 2.174823 0.000000 18 H 2.699473 1.080862 0.000000 19 H 2.336386 1.084934 1.749001 0.000000 20 C 4.140566 2.628952 2.990804 3.507142 0.000000 21 H 4.657800 3.354460 3.945902 4.057770 1.149622 22 C 3.996995 3.138129 3.362532 4.168171 1.458660 23 H 3.333458 3.042389 3.267156 4.060200 2.272828 21 22 23 21 H 0.000000 22 C 2.083298 0.000000 23 H 2.875768 1.044041 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.738803 2.083577 0.018652 2 8 0 -1.782502 -2.302508 -0.198980 3 6 0 -1.603447 -1.134295 -0.012798 4 6 0 -1.987924 1.149717 0.064149 5 8 0 -2.564456 -0.196045 0.125009 6 6 0 1.721191 -1.027952 1.018944 7 6 0 0.988724 -1.135269 -0.303160 8 6 0 2.257851 1.222125 0.449339 9 6 0 2.255295 0.196444 1.363904 10 1 0 1.739714 -1.859084 1.696715 11 1 0 2.556433 0.383645 2.375023 12 1 0 2.511048 2.209468 0.779910 13 1 0 0.743851 -2.160167 -0.556410 14 6 0 2.168786 0.990458 -1.028772 15 1 0 1.452164 1.666095 -1.474930 16 1 0 3.134830 1.269353 -1.446997 17 6 0 1.823997 -0.465418 -1.400755 18 1 0 1.310653 -0.503211 -2.351182 19 1 0 2.743138 -1.033375 -1.499174 20 6 0 -0.272368 -0.425186 0.185127 21 1 0 -0.137230 -0.557540 1.319081 22 6 0 -0.582618 0.987248 -0.005831 23 1 0 0.014567 1.757391 -0.380359 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3205382 0.6640549 0.5348056 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 795.2341000814 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 4.39D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\final project\Dielsalder_react_prod_ENDO_Qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999844 -0.016691 -0.000590 0.005733 Ang= -2.02 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.529299432 A.U. after 14 cycles NFock= 14 Conv=0.83D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000552994 0.000406940 -0.000419782 2 8 -0.000160637 -0.000487160 0.000072121 3 6 0.000260463 0.000733433 0.001492955 4 6 -0.001388010 -0.001277922 -0.003111645 5 8 0.000050017 -0.000094595 0.000141133 6 6 -0.001349122 -0.000602170 -0.000868879 7 6 0.001033900 0.000113983 0.000791558 8 6 0.000651619 0.006358537 -0.001774788 9 6 -0.000887523 -0.001884729 -0.000633873 10 1 0.000570677 0.000192497 0.000286377 11 1 0.000529417 0.000260313 0.000132895 12 1 0.000076792 -0.001448971 0.000629363 13 1 0.001548392 -0.002200683 -0.001259828 14 6 0.000106373 -0.001638592 0.001656574 15 1 0.000336966 -0.001033807 0.000616951 16 1 0.000406461 0.000751891 -0.000036313 17 6 -0.000167059 0.000765461 -0.001056855 18 1 -0.000939321 -0.001326415 -0.000322726 19 1 -0.000587594 0.000810651 0.001040822 20 6 0.003037982 -0.001293935 -0.002152399 21 1 -0.001526003 0.001550384 -0.001646421 22 6 -0.004112631 0.007224185 0.003415041 23 1 0.001955846 -0.005879296 0.003007720 ------------------------------------------------------------------- Cartesian Forces: Max 0.007224185 RMS 0.001895980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005814361 RMS 0.000659805 Search for a saddle point. Step number 82 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 81 82 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.01320 0.00024 0.00615 0.01050 0.01193 Eigenvalues --- 0.01421 0.01558 0.01778 0.01999 0.02251 Eigenvalues --- 0.02427 0.02842 0.03065 0.03304 0.03380 Eigenvalues --- 0.03689 0.03980 0.04018 0.04195 0.04394 Eigenvalues --- 0.04483 0.04834 0.05148 0.06209 0.06698 Eigenvalues --- 0.07199 0.07786 0.08081 0.08126 0.09039 Eigenvalues --- 0.11174 0.12121 0.12543 0.12668 0.13388 Eigenvalues --- 0.14133 0.14622 0.16412 0.17056 0.19025 Eigenvalues --- 0.21733 0.22412 0.23753 0.24757 0.25466 Eigenvalues --- 0.26540 0.27450 0.28203 0.28899 0.29444 Eigenvalues --- 0.29724 0.30050 0.30673 0.31123 0.33649 Eigenvalues --- 0.34695 0.35026 0.35644 0.35713 0.45677 Eigenvalues --- 0.55652 0.85616 0.869701000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R17 D13 D16 A57 D81 1 0.36801 0.26809 0.26073 -0.23410 -0.21914 D74 A59 A58 D77 D82 1 -0.20748 0.20642 0.17123 -0.16320 -0.16023 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00053 0.00463 0.00116 -0.01320 2 R2 -0.00061 0.00823 0.00022 0.00024 3 R3 0.00938 -0.03785 0.00028 0.00615 4 R4 0.00401 0.00736 -0.00091 0.01050 5 R5 0.01761 0.03738 0.00045 0.01193 6 R6 -0.00703 -0.03565 -0.00015 0.01421 7 R7 0.00838 -0.01585 0.00070 0.01558 8 R8 -0.01013 0.01264 -0.00010 0.01778 9 R9 -0.00061 0.00123 0.00048 0.01999 10 R10 -0.03327 0.00734 0.00091 0.02251 11 R11 0.01743 0.00510 0.00020 0.02427 12 R12 -0.09838 -0.00659 -0.00011 0.02842 13 R13 -0.21548 0.02734 0.00000 0.03065 14 R14 -0.02045 -0.03206 0.00133 0.03304 15 R15 0.00519 -0.00357 0.00017 0.03380 16 R16 -0.04298 -0.02101 0.00038 0.03689 17 R17 -0.17968 0.36801 -0.00033 0.03980 18 R18 -0.15211 0.04677 -0.00015 0.04018 19 R19 -0.00064 -0.00017 -0.00048 0.04195 20 R20 -0.18332 0.02699 0.00032 0.04394 21 R21 -0.10768 0.07722 0.00006 0.04483 22 R22 -0.00111 0.00061 0.00058 0.04834 23 R23 -0.00089 0.00279 -0.00016 0.05148 24 R24 -0.02921 0.01382 -0.00089 0.06209 25 R25 -0.00113 -0.00062 0.00072 0.06698 26 R26 -0.00101 0.00160 0.00231 0.07199 27 R27 0.03865 0.04238 -0.00042 0.07786 28 R28 0.01053 -0.00868 0.00041 0.08081 29 R29 0.02475 0.08087 0.00024 0.08126 30 A1 0.00282 0.02232 0.00114 0.09039 31 A2 -0.00416 -0.03458 0.00297 0.11174 32 A3 0.00259 0.01272 -0.00060 0.12121 33 A4 0.00896 -0.01229 0.00104 0.12543 34 A5 0.00693 0.02908 0.00098 0.12668 35 A6 -0.01436 -0.01715 0.00157 0.13388 36 A7 0.00442 0.00092 -0.00162 0.14133 37 A8 -0.00279 0.00851 0.00132 0.14622 38 A9 0.00171 0.00105 0.00000 0.16412 39 A10 0.00091 -0.01112 0.00113 0.17056 40 A11 -0.00965 0.00681 0.00349 0.19025 41 A12 -0.01921 0.01308 -0.00119 0.21733 42 A13 0.12866 -0.02755 0.00143 0.22412 43 A14 0.06996 -0.04450 0.00154 0.23753 44 A15 -0.00372 -0.01454 -0.00085 0.24757 45 A16 0.05628 0.00780 -0.00167 0.25466 46 A17 -0.13603 0.01425 0.00161 0.26540 47 A18 -0.08436 -0.00867 0.00224 0.27450 48 A19 -0.01074 -0.01888 0.00190 0.28203 49 A20 0.05230 0.03422 0.00129 0.28899 50 A21 0.11720 -0.05809 0.00277 0.29444 51 A22 0.14222 -0.09518 -0.00230 0.29724 52 A23 -0.03914 0.00720 0.00060 0.30050 53 A24 -0.02804 0.01507 0.00062 0.30673 54 A25 -0.09828 -0.05696 -0.00029 0.31123 55 A26 -0.14268 0.00527 -0.00015 0.33649 56 A27 -0.02462 0.01355 0.00088 0.34695 57 A28 0.00968 -0.01452 0.00071 0.35026 58 A29 0.01376 -0.00121 0.00012 0.35644 59 A30 0.03043 0.00339 0.00026 0.35713 60 A31 -0.00899 0.00016 0.00037 0.45677 61 A32 -0.03431 -0.01825 -0.00028 0.55652 62 A33 -0.00609 0.00214 -0.00001 0.85616 63 A34 -0.00541 0.01151 -0.00074 0.86970 64 A35 0.02670 0.00210 0.000001000.00000 65 A36 0.00587 0.02620 0.000001000.00000 66 A37 -0.01998 -0.00667 0.000001000.00000 67 A38 0.01727 -0.00535 0.000001000.00000 68 A39 -0.00210 -0.01409 0.000001000.00000 69 A40 -0.00086 0.00320 0.000001000.00000 70 A41 0.00048 -0.00379 0.000001000.00000 71 A42 0.09240 -0.02849 0.000001000.00000 72 A43 -0.04697 0.03087 0.000001000.00000 73 A44 -0.01017 -0.01468 0.000001000.00000 74 A45 -0.10040 0.00250 0.000001000.00000 75 A46 0.02883 -0.01258 0.000001000.00000 76 A47 -0.05715 0.01619 0.000001000.00000 77 A48 -0.02817 0.06098 0.000001000.00000 78 A49 0.04097 -0.01046 0.000001000.00000 79 A50 0.03340 -0.02399 0.000001000.00000 80 A51 -0.11685 0.05738 0.000001000.00000 81 A52 0.02063 0.02869 0.000001000.00000 82 A53 0.01306 0.08496 0.000001000.00000 83 A54 0.00603 -0.05457 0.000001000.00000 84 A55 0.01154 -0.14535 0.000001000.00000 85 A56 0.03369 0.11365 0.000001000.00000 86 A57 -0.03950 -0.23410 0.000001000.00000 87 A58 -0.03153 0.17123 0.000001000.00000 88 A59 -0.03833 0.20642 0.000001000.00000 89 D1 0.02835 -0.00188 0.000001000.00000 90 D2 0.00237 -0.01022 0.000001000.00000 91 D3 -0.16005 0.09112 0.000001000.00000 92 D4 -0.04511 0.07943 0.000001000.00000 93 D5 -0.01694 0.01845 0.000001000.00000 94 D6 -0.13336 0.10172 0.000001000.00000 95 D7 -0.01842 0.09003 0.000001000.00000 96 D8 0.00975 0.02905 0.000001000.00000 97 D9 0.01113 -0.01462 0.000001000.00000 98 D10 -0.01022 -0.01089 0.000001000.00000 99 D11 0.19033 -0.00355 0.000001000.00000 100 D12 -0.01249 0.03399 0.000001000.00000 101 D13 0.02701 0.26809 0.000001000.00000 102 D14 0.21690 -0.01091 0.000001000.00000 103 D15 0.01408 0.02662 0.000001000.00000 104 D16 0.05358 0.26073 0.000001000.00000 105 D17 -0.02544 -0.07311 0.000001000.00000 106 D18 0.00039 -0.06880 0.000001000.00000 107 D19 0.09694 -0.07591 0.000001000.00000 108 D20 0.08748 -0.05437 0.000001000.00000 109 D21 -0.02734 -0.09195 0.000001000.00000 110 D22 -0.00151 -0.08764 0.000001000.00000 111 D23 0.09504 -0.09475 0.000001000.00000 112 D24 0.08558 -0.07321 0.000001000.00000 113 D25 -0.00258 -0.01062 0.000001000.00000 114 D26 -0.01196 -0.02990 0.000001000.00000 115 D27 -0.00070 0.00774 0.000001000.00000 116 D28 -0.01008 -0.01153 0.000001000.00000 117 D29 -0.03594 0.04906 0.000001000.00000 118 D30 -0.02312 0.05333 0.000001000.00000 119 D31 -0.02293 0.06469 0.000001000.00000 120 D32 -0.00693 0.04102 0.000001000.00000 121 D33 0.00589 0.04529 0.000001000.00000 122 D34 0.00608 0.05665 0.000001000.00000 123 D35 0.04019 0.03087 0.000001000.00000 124 D36 0.05301 0.03514 0.000001000.00000 125 D37 0.05320 0.04650 0.000001000.00000 126 D38 0.04752 -0.00350 0.000001000.00000 127 D39 0.06035 0.00076 0.000001000.00000 128 D40 0.06054 0.01213 0.000001000.00000 129 D41 0.08863 0.02047 0.000001000.00000 130 D42 0.00409 0.04880 0.000001000.00000 131 D43 -0.08169 0.11326 0.000001000.00000 132 D44 0.14798 0.01819 0.000001000.00000 133 D45 0.06344 0.04652 0.000001000.00000 134 D46 -0.02234 0.11097 0.000001000.00000 135 D47 0.07701 0.01751 0.000001000.00000 136 D48 -0.00754 0.04584 0.000001000.00000 137 D49 -0.09331 0.11029 0.000001000.00000 138 D50 0.02339 0.04510 0.000001000.00000 139 D51 -0.06469 0.06923 0.000001000.00000 140 D52 -0.01003 -0.04444 0.000001000.00000 141 D53 -0.00036 -0.02419 0.000001000.00000 142 D54 -0.00040 0.09017 0.000001000.00000 143 D55 0.00927 0.11041 0.000001000.00000 144 D56 -0.04749 -0.01976 0.000001000.00000 145 D57 -0.03782 0.00049 0.000001000.00000 146 D58 -0.07787 0.05235 0.000001000.00000 147 D59 -0.06820 0.07259 0.000001000.00000 148 D60 -0.03300 -0.09092 0.000001000.00000 149 D61 -0.02996 -0.08663 0.000001000.00000 150 D62 -0.02394 -0.09516 0.000001000.00000 151 D63 -0.02063 0.03899 0.000001000.00000 152 D64 -0.01759 0.04328 0.000001000.00000 153 D65 -0.01157 0.03474 0.000001000.00000 154 D66 -0.09534 0.02853 0.000001000.00000 155 D67 -0.09230 0.03282 0.000001000.00000 156 D68 -0.08628 0.02428 0.000001000.00000 157 D69 -0.11240 0.02906 0.000001000.00000 158 D70 -0.10936 0.03335 0.000001000.00000 159 D71 -0.10334 0.02482 0.000001000.00000 160 D72 -0.14908 0.06848 0.000001000.00000 161 D73 0.02107 0.03357 0.000001000.00000 162 D74 0.09743 -0.20748 0.000001000.00000 163 D75 -0.18497 0.11276 0.000001000.00000 164 D76 -0.01482 0.07785 0.000001000.00000 165 D77 0.06154 -0.16320 0.000001000.00000 166 D78 -0.11450 0.12406 0.000001000.00000 167 D79 0.05565 0.08915 0.000001000.00000 168 D80 0.13201 -0.15190 0.000001000.00000 169 D81 0.09690 -0.21914 0.000001000.00000 170 D82 0.08618 -0.16023 0.000001000.00000 171 D83 0.04751 0.02435 0.000001000.00000 172 D84 0.02449 0.02426 0.000001000.00000 173 D85 0.02330 0.01321 0.000001000.00000 174 D86 0.03694 0.02444 0.000001000.00000 175 D87 0.01391 0.02435 0.000001000.00000 176 D88 0.01272 0.01330 0.000001000.00000 177 D89 0.03186 0.01379 0.000001000.00000 178 D90 0.00884 0.01369 0.000001000.00000 179 D91 0.00765 0.00265 0.000001000.00000 180 D92 0.05286 -0.02014 0.000001000.00000 181 D93 0.07793 -0.01924 0.000001000.00000 182 D94 -0.01305 -0.03468 0.000001000.00000 183 D95 -0.14276 0.01678 0.000001000.00000 184 D96 0.17382 -0.12290 0.000001000.00000 185 D97 0.04410 -0.07143 0.000001000.00000 186 D98 -0.17144 0.04833 0.000001000.00000 187 D99 -0.18397 0.04765 0.000001000.00000 188 D100 0.08718 -0.06156 0.000001000.00000 189 D101 0.09640 -0.06707 0.000001000.00000 190 D102 -0.04969 0.01822 0.000001000.00000 191 D103 -0.06480 0.01419 0.000001000.00000 192 D104 -0.04013 0.03549 0.000001000.00000 193 D105 -0.05524 0.03147 0.000001000.00000 194 D106 -0.15252 0.06679 0.000001000.00000 195 D107 -0.17862 0.07970 0.000001000.00000 RFO step: Lambda0=1.005629014D-04 Lambda=-7.69682697D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01618252 RMS(Int)= 0.00036697 Iteration 2 RMS(Cart)= 0.00028332 RMS(Int)= 0.00013783 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00013783 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26608 -0.00070 0.00000 -0.00240 -0.00240 2.26369 R2 2.26093 -0.00048 0.00000 -0.00220 -0.00220 2.25872 R3 2.55137 0.00053 0.00000 0.00729 0.00729 2.55865 R4 2.87448 0.00014 0.00000 0.00369 0.00367 2.87815 R5 2.76906 -0.00003 0.00000 0.00009 0.00010 2.76916 R6 2.67660 0.00099 0.00000 0.00899 0.00901 2.68561 R7 2.86341 -0.00038 0.00000 -0.00048 -0.00042 2.86299 R8 2.60715 -0.00044 0.00000 -0.00102 -0.00100 2.60615 R9 2.02694 0.00004 0.00000 0.00000 0.00000 2.02694 R10 2.04799 -0.00164 0.00000 -0.01231 -0.01225 2.03575 R11 2.89757 -0.00013 0.00000 -0.00297 -0.00297 2.89460 R12 2.88640 -0.00083 0.00000 -0.01205 -0.01208 2.87432 R13 3.88807 0.00067 0.00000 0.01440 0.01436 3.90243 R14 2.59688 -0.00067 0.00000 -0.00500 -0.00505 2.59183 R15 2.02495 0.00155 0.00000 0.00847 0.00845 2.03340 R16 2.83233 0.00055 0.00000 0.00680 0.00690 2.83923 R17 5.45428 0.00124 0.00000 -0.00255 -0.00324 5.45103 R18 4.63165 0.00001 0.00000 0.03514 0.03526 4.66691 R19 2.02482 0.00001 0.00000 0.00000 0.00000 2.02482 R20 5.27197 -0.00022 0.00000 0.08346 0.08375 5.35572 R21 4.95028 -0.00088 0.00000 0.02228 0.02226 4.97255 R22 2.04326 0.00047 0.00000 0.00095 0.00095 2.04421 R23 2.05792 0.00008 0.00000 0.00023 0.00023 2.05816 R24 2.91338 -0.00008 0.00000 0.00209 0.00213 2.91551 R25 2.04253 0.00002 0.00000 0.00066 0.00066 2.04319 R26 2.05023 0.00000 0.00000 -0.00028 -0.00028 2.04995 R27 2.17247 0.00136 0.00000 0.01245 0.01258 2.18505 R28 2.75647 -0.00021 0.00000 0.00040 0.00050 2.75697 R29 1.97295 0.00581 0.00000 0.02355 0.02399 1.99694 A1 2.19926 -0.00024 0.00000 -0.00319 -0.00318 2.19609 A2 2.22231 0.00016 0.00000 0.00387 0.00388 2.22619 A3 1.86045 0.00007 0.00000 -0.00055 -0.00058 1.85987 A4 2.06057 0.00038 0.00000 0.00267 0.00265 2.06322 A5 2.35848 0.00044 0.00000 0.00092 0.00090 2.35938 A6 1.86197 -0.00083 0.00000 -0.00369 -0.00366 1.85831 A7 1.93258 0.00033 0.00000 0.00221 0.00223 1.93480 A8 2.05800 -0.00029 0.00000 -0.00119 -0.00125 2.05675 A9 2.09996 0.00017 0.00000 0.00014 0.00007 2.10003 A10 2.12116 0.00016 0.00000 0.00283 0.00276 2.12391 A11 1.96069 -0.00038 0.00000 0.00031 0.00038 1.96107 A12 1.90743 0.00040 0.00000 0.01149 0.01153 1.91896 A13 1.65816 -0.00001 0.00000 -0.00487 -0.00502 1.65314 A14 1.11151 -0.00023 0.00000 -0.00952 -0.00957 1.10194 A15 1.94867 -0.00007 0.00000 -0.00772 -0.00770 1.94097 A16 1.90477 0.00006 0.00000 0.00042 0.00044 1.90520 A17 2.06634 -0.00003 0.00000 0.00145 0.00143 2.06777 A18 2.40364 0.00038 0.00000 -0.00419 -0.00426 2.39938 A19 2.07470 -0.00024 0.00000 -0.00631 -0.00653 2.06817 A20 2.14225 0.00117 0.00000 0.00825 0.00815 2.15040 A21 1.61319 -0.00017 0.00000 0.00341 0.00352 1.61671 A22 1.96773 0.00092 0.00000 0.01328 0.01307 1.98080 A23 2.04958 -0.00095 0.00000 -0.00775 -0.00789 2.04169 A24 1.93496 0.00034 0.00000 0.02144 0.02130 1.95626 A25 1.34223 0.00019 0.00000 0.00723 0.00719 1.34941 A26 1.20844 -0.00039 0.00000 -0.01289 -0.01305 1.19539 A27 2.09060 -0.00008 0.00000 -0.00489 -0.00495 2.08565 A28 2.09417 -0.00010 0.00000 0.00172 0.00172 2.09589 A29 2.09105 0.00025 0.00000 0.00411 0.00413 2.09518 A30 1.92809 0.00003 0.00000 -0.00215 -0.00205 1.92604 A31 1.86131 0.00085 0.00000 0.00160 0.00155 1.86286 A32 1.97926 -0.00136 0.00000 -0.00511 -0.00521 1.97406 A33 1.84361 -0.00031 0.00000 -0.00051 -0.00052 1.84308 A34 1.92016 0.00089 0.00000 0.00907 0.00902 1.92918 A35 1.92578 -0.00003 0.00000 -0.00291 -0.00280 1.92298 A36 1.94084 0.00070 0.00000 0.00498 0.00470 1.94554 A37 1.93419 0.00001 0.00000 -0.00287 -0.00284 1.93134 A38 1.87312 -0.00027 0.00000 0.00097 0.00109 1.87421 A39 1.92986 -0.00055 0.00000 -0.00531 -0.00518 1.92468 A40 1.90368 -0.00004 0.00000 0.00325 0.00328 1.90697 A41 1.87999 0.00013 0.00000 -0.00089 -0.00093 1.87906 A42 2.05350 -0.00009 0.00000 0.00762 0.00771 2.06121 A43 1.74928 -0.00013 0.00000 -0.00131 -0.00144 1.74784 A44 1.82167 -0.00048 0.00000 -0.00101 -0.00097 1.82070 A45 1.73630 0.00027 0.00000 0.01004 0.00997 1.74627 A46 2.19434 0.00009 0.00000 -0.00976 -0.00988 2.18446 A47 3.57095 -0.00061 0.00000 -0.00232 -0.00241 3.56853 A48 1.90165 0.00035 0.00000 -0.00545 -0.00533 1.89632 A49 0.82159 -0.00054 0.00000 -0.01027 -0.01021 0.81138 A50 0.93201 -0.00037 0.00000 -0.01727 -0.01717 0.91484 A51 2.85530 -0.00032 0.00000 -0.00949 -0.00967 2.84563 A52 1.89192 0.00066 0.00000 0.00336 0.00327 1.89518 A53 2.09512 -0.00017 0.00000 -0.00858 -0.00801 2.08711 A54 1.41905 -0.00066 0.00000 -0.00346 -0.00350 1.41555 A55 0.96870 0.00013 0.00000 0.02256 0.02261 0.99131 A56 3.98704 0.00049 0.00000 -0.00523 -0.00475 3.98229 A57 3.38300 -0.00084 0.00000 0.03144 0.03143 3.41442 A58 1.81419 -0.00127 0.00000 -0.03001 -0.03007 1.78411 A59 2.07395 -0.00083 0.00000 -0.04242 -0.04233 2.03162 D1 -2.93893 0.00001 0.00000 0.00334 0.00333 -2.93560 D2 0.25142 0.00023 0.00000 0.00049 0.00054 0.25196 D3 0.35013 0.00020 0.00000 0.00671 0.00671 0.35683 D4 -1.50816 -0.00001 0.00000 -0.00696 -0.00690 -1.51506 D5 2.87338 -0.00036 0.00000 -0.00152 -0.00157 2.87180 D6 -2.84107 -0.00004 0.00000 0.00934 0.00930 -2.83177 D7 1.58383 -0.00025 0.00000 -0.00433 -0.00431 1.57952 D8 -0.31782 -0.00060 0.00000 0.00112 0.00102 -0.31680 D9 2.99543 0.00030 0.00000 -0.00284 -0.00287 2.99257 D10 -0.08611 0.00037 0.00000 -0.00145 -0.00143 -0.08754 D11 0.91789 0.00023 0.00000 0.03018 0.03019 0.94807 D12 3.09011 -0.00073 0.00000 0.00336 0.00334 3.09345 D13 -0.29289 0.00012 0.00000 -0.02808 -0.02808 -0.32097 D14 -2.29884 0.00011 0.00000 0.02848 0.02843 -2.27041 D15 -0.12662 -0.00085 0.00000 0.00166 0.00159 -0.12504 D16 2.77357 0.00000 0.00000 -0.02978 -0.02984 2.74373 D17 2.98431 -0.00040 0.00000 -0.00687 -0.00671 2.97760 D18 0.81137 -0.00035 0.00000 -0.00561 -0.00557 0.80580 D19 -1.32555 -0.00044 0.00000 -0.00867 -0.00855 -1.33410 D20 -1.53677 -0.00063 0.00000 0.00312 0.00334 -1.53343 D21 -0.25261 0.00010 0.00000 0.01404 0.01407 -0.23854 D22 -2.42555 0.00016 0.00000 0.01530 0.01521 -2.41034 D23 1.72071 0.00006 0.00000 0.01223 0.01223 1.73294 D24 1.50949 -0.00012 0.00000 0.02402 0.02412 1.53361 D25 -0.13966 -0.00025 0.00000 0.00268 0.00264 -0.13702 D26 2.87151 0.00035 0.00000 0.01128 0.01116 2.88267 D27 3.09848 -0.00077 0.00000 -0.01833 -0.01828 3.08020 D28 -0.17353 -0.00017 0.00000 -0.00974 -0.00976 -0.18329 D29 -0.95960 0.00023 0.00000 0.02075 0.02085 -0.93875 D30 -3.11367 0.00043 0.00000 0.02610 0.02622 -3.08745 D31 1.12115 0.00043 0.00000 0.02817 0.02826 1.14941 D32 -3.13956 0.00047 0.00000 0.01742 0.01743 -3.12213 D33 0.98955 0.00067 0.00000 0.02277 0.02280 1.01236 D34 -1.05881 0.00066 0.00000 0.02484 0.02484 -1.03397 D35 0.90985 0.00048 0.00000 0.02315 0.02311 0.93296 D36 -1.24422 0.00068 0.00000 0.02850 0.02848 -1.21574 D37 2.99060 0.00067 0.00000 0.03057 0.03052 3.02112 D38 0.29257 0.00031 0.00000 0.01855 0.01854 0.31111 D39 -1.86150 0.00051 0.00000 0.02390 0.02391 -1.83760 D40 2.37332 0.00050 0.00000 0.02597 0.02595 2.39926 D41 -2.21378 -0.00010 0.00000 0.01478 0.01483 -2.19895 D42 -0.34797 -0.00012 0.00000 0.02179 0.02181 -0.32616 D43 1.69167 0.00084 0.00000 0.01938 0.01940 1.71107 D44 -0.19377 -0.00050 0.00000 0.01314 0.01321 -0.18056 D45 1.67203 -0.00052 0.00000 0.02016 0.02020 1.69223 D46 -2.57151 0.00044 0.00000 0.01775 0.01778 -2.55373 D47 2.06047 -0.00056 0.00000 0.00371 0.00381 2.06428 D48 -2.35691 -0.00059 0.00000 0.01072 0.01080 -2.34611 D49 -0.31727 0.00037 0.00000 0.00831 0.00839 -0.30888 D50 2.75292 -0.00018 0.00000 0.02249 0.02260 2.77552 D51 1.17825 -0.00038 0.00000 0.01291 0.01294 1.19119 D52 2.95259 0.00042 0.00000 0.02073 0.02058 2.97317 D53 -0.05883 -0.00015 0.00000 0.01232 0.01225 -0.04657 D54 -0.38925 0.00021 0.00000 -0.01473 -0.01476 -0.40401 D55 2.88252 -0.00036 0.00000 -0.02314 -0.02309 2.85943 D56 0.93676 0.00020 0.00000 -0.00484 -0.00477 0.93200 D57 -2.07465 -0.00038 0.00000 -0.01324 -0.01309 -2.08774 D58 0.99301 0.00062 0.00000 -0.02041 -0.02075 0.97226 D59 -2.01840 0.00005 0.00000 -0.02881 -0.02908 -2.04748 D60 2.34445 0.00033 0.00000 0.03749 0.03746 2.38191 D61 -1.94352 0.00044 0.00000 0.03669 0.03667 -1.90686 D62 0.17963 0.00014 0.00000 0.03100 0.03103 0.21066 D63 -0.99468 0.00019 0.00000 0.00263 0.00273 -0.99195 D64 1.00054 0.00030 0.00000 0.00183 0.00193 1.00247 D65 3.12369 0.00001 0.00000 -0.00386 -0.00371 3.11998 D66 0.87166 0.00075 0.00000 0.03093 0.03068 0.90234 D67 2.86687 0.00086 0.00000 0.03013 0.02988 2.89676 D68 -1.29316 0.00057 0.00000 0.02443 0.02425 -1.26892 D69 0.52328 -0.00030 0.00000 0.03059 0.03091 0.55418 D70 2.51849 -0.00019 0.00000 0.02979 0.03011 2.54861 D71 -1.64155 -0.00049 0.00000 0.02409 0.02448 -1.61707 D72 1.60705 -0.00087 0.00000 -0.01595 -0.01586 1.59120 D73 -0.62132 -0.00018 0.00000 0.00713 0.00714 -0.61417 D74 2.99337 -0.00061 0.00000 0.04509 0.04494 3.03831 D75 -0.52632 -0.00062 0.00000 -0.01680 -0.01671 -0.54303 D76 -2.75469 0.00007 0.00000 0.00627 0.00630 -2.74840 D77 0.85999 -0.00036 0.00000 0.04423 0.04409 0.90408 D78 -2.52784 0.00036 0.00000 -0.00901 -0.00902 -2.53686 D79 1.52698 0.00105 0.00000 0.01406 0.01398 1.54096 D80 -1.14152 0.00062 0.00000 0.05202 0.05178 -1.08975 D81 -0.16068 -0.00073 0.00000 0.04806 0.04814 -0.11254 D82 1.89745 0.00027 0.00000 0.05089 0.05079 1.94823 D83 0.50285 -0.00047 0.00000 -0.03382 -0.03373 0.46912 D84 2.65939 -0.00035 0.00000 -0.03778 -0.03777 2.62162 D85 -1.55954 -0.00054 0.00000 -0.04003 -0.03999 -1.59953 D86 -1.66628 -0.00019 0.00000 -0.03423 -0.03414 -1.70042 D87 0.49026 -0.00007 0.00000 -0.03819 -0.03818 0.45208 D88 2.55451 -0.00026 0.00000 -0.04045 -0.04040 2.51412 D89 2.58954 -0.00032 0.00000 -0.03727 -0.03719 2.55235 D90 -1.53711 -0.00020 0.00000 -0.04123 -0.04123 -1.57834 D91 0.52714 -0.00039 0.00000 -0.04348 -0.04345 0.48370 D92 2.10404 -0.00005 0.00000 0.01077 0.01086 2.11490 D93 1.59841 0.00012 0.00000 0.01071 0.01081 1.60923 D94 0.26674 0.00093 0.00000 -0.00134 -0.00124 0.26550 D95 -3.11264 0.00049 0.00000 -0.01374 -0.01387 -3.12651 D96 2.72359 0.00020 0.00000 -0.00180 -0.00159 2.72200 D97 -0.65579 -0.00025 0.00000 -0.01420 -0.01421 -0.67001 D98 -3.13309 0.00057 0.00000 -0.01720 -0.01719 3.13290 D99 2.96504 0.00041 0.00000 -0.01777 -0.01757 2.94748 D100 2.34133 0.00075 0.00000 0.00424 0.00439 2.34571 D101 2.02346 0.00095 0.00000 0.00684 0.00698 2.03044 D102 -1.13601 0.00025 0.00000 -0.01686 -0.01678 -1.15279 D103 -1.43027 -0.00001 0.00000 -0.01500 -0.01480 -1.44507 D104 -1.37650 0.00059 0.00000 -0.01772 -0.01763 -1.39413 D105 -1.67076 0.00034 0.00000 -0.01586 -0.01565 -1.68641 D106 2.81514 -0.00035 0.00000 -0.01309 -0.01283 2.80230 D107 2.49945 -0.00032 0.00000 -0.01142 -0.01094 2.48850 Item Value Threshold Converged? Maximum Force 0.005814 0.000450 NO RMS Force 0.000660 0.000300 NO Maximum Displacement 0.096089 0.001800 NO RMS Displacement 0.016205 0.001200 NO Predicted change in Energy=-3.622416D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.620400 1.429346 -0.582400 2 8 0 0.852307 5.669254 -0.837335 3 6 0 0.908986 4.475417 -0.823214 4 6 0 0.242301 2.258667 -0.636410 5 8 0 -0.136296 3.630386 -0.986229 6 6 0 4.297728 3.858808 -1.257983 7 6 0 3.403935 4.233916 -0.093619 8 6 0 4.455355 1.680068 -0.323057 9 6 0 4.717298 2.548426 -1.351870 10 1 0 4.531609 4.581028 -2.015740 11 1 0 5.143128 2.184927 -2.265445 12 1 0 4.646247 0.632012 -0.474636 13 1 0 3.261476 5.298656 -0.012719 14 6 0 4.198418 2.129083 1.087524 15 1 0 3.365164 1.583814 1.510073 16 1 0 5.068156 1.835185 1.673514 17 6 0 3.965986 3.649689 1.206017 18 1 0 3.308089 3.864559 2.036688 19 1 0 4.912765 4.142363 1.400037 20 6 0 2.152780 3.606681 -0.689188 21 1 0 2.471426 3.534755 -1.798362 22 6 0 1.634989 2.284425 -0.354526 23 1 0 2.058422 1.530171 0.252509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.495629 0.000000 3 C 3.416952 1.195265 0.000000 4 C 1.197891 3.470531 2.322358 0.000000 5 O 2.289544 2.270790 1.353982 1.465375 0.000000 6 C 5.526906 3.914790 3.471715 4.403782 4.448213 7 C 4.929482 3.020614 2.610632 3.767249 3.700572 8 C 5.088557 5.400004 4.543222 4.264129 5.032574 9 C 5.507762 4.994243 4.300699 4.541084 4.986151 10 H 6.207315 4.013743 3.815320 5.068932 4.873699 11 H 6.051595 5.708868 5.025369 5.165008 5.621216 12 H 5.327751 6.316592 5.372186 4.697544 5.667865 13 H 5.510450 2.573214 2.620846 4.329659 3.908414 14 C 5.147746 5.237781 4.469515 4.317361 5.034293 15 H 4.504112 5.340000 4.454033 3.849038 4.762374 16 H 6.132987 6.227184 5.522967 5.366932 6.114188 17 C 5.400305 4.236617 3.760965 4.381246 4.651347 18 H 5.312525 4.189009 3.782576 4.373032 4.588753 19 H 6.473518 4.881039 4.591733 5.432188 5.607976 20 C 3.527424 2.442823 1.523052 2.338773 2.308390 21 H 3.933281 2.846262 2.068086 2.819137 2.732933 22 C 2.422781 3.507529 2.355248 1.421162 2.312598 23 H 2.807726 4.446851 3.339590 2.149228 3.280574 6 7 8 9 10 6 C 0.000000 7 C 1.515030 0.000000 8 C 2.376098 2.771330 0.000000 9 C 1.379114 2.479717 1.371538 0.000000 10 H 1.072612 2.255367 3.359548 2.146317 0.000000 11 H 2.128746 3.455428 2.121505 1.071486 2.485480 12 H 3.338759 3.829129 1.076028 2.108845 4.240621 13 H 2.167410 1.077270 3.823067 3.387700 2.477967 14 C 2.916028 2.540989 1.502455 2.528978 3.969043 15 H 3.702352 3.097802 2.134982 3.308996 4.772341 16 H 3.644487 3.412668 2.094250 3.128060 4.630133 17 C 2.495011 1.531756 2.541054 2.884446 3.401034 18 H 3.440098 2.164213 3.414179 3.898769 4.293308 19 H 2.742944 2.125078 3.039930 3.186194 3.464857 20 C 2.233361 1.521024 3.024524 2.852333 2.892735 21 H 1.931941 2.065077 3.090689 2.493218 2.320838 22 C 3.222592 2.645328 2.884563 3.250388 4.052706 23 H 3.566320 3.039811 2.469622 3.268103 4.535343 11 12 13 14 15 11 H 0.000000 12 H 2.421865 0.000000 13 H 4.279101 4.889634 0.000000 14 C 3.483963 2.209552 3.483474 0.000000 15 H 4.216281 2.546796 4.016180 1.081747 0.000000 16 H 3.955166 2.498035 4.254775 1.089130 1.729185 17 C 3.947434 3.520471 2.168120 1.542824 2.172850 18 H 4.969595 4.306597 2.501774 2.169210 2.341449 19 H 4.161776 3.988482 2.461635 2.158993 2.992215 20 C 3.667173 3.887424 2.132978 3.086201 3.224688 21 H 3.029553 3.861089 2.631358 3.645099 3.943435 22 C 3.996068 3.436942 3.442076 2.945303 2.638388 23 H 4.035371 2.834126 3.964741 2.373927 1.814365 16 17 18 19 20 16 H 0.000000 17 C 2.173880 0.000000 18 H 2.710736 1.081209 0.000000 19 H 2.328520 1.084786 1.748566 0.000000 20 C 4.149696 2.623236 2.971807 3.502760 0.000000 21 H 4.656765 3.357560 3.939084 4.069284 1.156277 22 C 4.012655 3.119741 3.318733 4.156229 1.458927 23 H 3.342273 3.006715 3.192856 4.035795 2.282015 21 22 23 21 H 0.000000 22 C 2.085094 0.000000 23 H 2.897413 1.056734 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.732172 2.091690 0.025585 2 8 0 -1.795504 -2.299234 -0.204879 3 6 0 -1.606788 -1.134366 -0.014806 4 6 0 -1.986421 1.155235 0.068582 5 8 0 -2.565648 -0.189410 0.129799 6 6 0 1.710330 -1.046754 1.005908 7 6 0 0.985673 -1.126458 -0.322187 8 6 0 2.258144 1.203257 0.473749 9 6 0 2.249644 0.168139 1.373511 10 1 0 1.735150 -1.895665 1.661065 11 1 0 2.555822 0.335411 2.386604 12 1 0 2.535038 2.183271 0.821225 13 1 0 0.742737 -2.139534 -0.596360 14 6 0 2.190295 1.001348 -1.013531 15 1 0 1.503203 1.708643 -1.458296 16 1 0 3.171835 1.257636 -1.409889 17 6 0 1.815432 -0.441163 -1.412210 18 1 0 1.284380 -0.443610 -2.354012 19 1 0 2.721485 -1.022994 -1.543748 20 6 0 -0.270345 -0.429958 0.178631 21 1 0 -0.133510 -0.562447 1.319113 22 6 0 -0.577623 0.984113 -0.006984 23 1 0 0.020406 1.754571 -0.413728 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3191450 0.6631825 0.5346135 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 794.9155394266 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 4.36D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\final project\Dielsalder_react_prod_ENDO_Qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 -0.005150 0.000391 0.001758 Ang= -0.63 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.529579394 A.U. after 14 cycles NFock= 14 Conv=0.52D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000016610 -0.000106169 -0.000351542 2 8 0.000256138 0.000712292 0.000080100 3 6 -0.001083978 -0.002517777 0.001548410 4 6 0.002245364 0.001569073 -0.003192381 5 8 0.001401401 0.000516451 0.000016577 6 6 0.000371015 0.000980121 -0.000071984 7 6 0.002524573 -0.001262177 -0.000717227 8 6 0.003362901 -0.000833013 0.000434674 9 6 -0.001005545 -0.000224143 -0.000675689 10 1 -0.000103342 0.000008627 -0.000011673 11 1 0.000022665 -0.000017003 0.000142584 12 1 -0.001633952 0.001400926 0.000931737 13 1 0.001153525 0.002729366 -0.001380698 14 6 -0.000101407 -0.001236806 -0.000674882 15 1 0.000762922 -0.000137353 0.000506774 16 1 0.000385512 0.000498992 -0.000681327 17 6 -0.001005598 -0.000393581 0.000401875 18 1 -0.000737157 -0.000687990 -0.000530439 19 1 -0.000515937 0.000392425 0.000731620 20 6 -0.002561135 -0.005313437 -0.003076722 21 1 -0.001187972 0.002494178 0.000972209 22 6 -0.000346191 -0.000561281 0.008244027 23 1 -0.002187191 0.001988280 -0.002646024 ------------------------------------------------------------------- Cartesian Forces: Max 0.008244027 RMS 0.001762469 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002838984 RMS 0.000533840 Search for a saddle point. Step number 83 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 82 83 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.01428 -0.00014 0.00580 0.00944 0.01198 Eigenvalues --- 0.01419 0.01519 0.01774 0.01984 0.02207 Eigenvalues --- 0.02409 0.02858 0.03033 0.03249 0.03438 Eigenvalues --- 0.03694 0.03980 0.04028 0.04191 0.04392 Eigenvalues --- 0.04488 0.04891 0.05142 0.06205 0.06798 Eigenvalues --- 0.07139 0.07795 0.08083 0.08168 0.09017 Eigenvalues --- 0.11096 0.12122 0.12561 0.12691 0.13389 Eigenvalues --- 0.14107 0.14572 0.16340 0.17129 0.18991 Eigenvalues --- 0.21782 0.22532 0.23788 0.24755 0.25470 Eigenvalues --- 0.26564 0.27504 0.28205 0.28908 0.29446 Eigenvalues --- 0.29735 0.30052 0.30680 0.31122 0.33653 Eigenvalues --- 0.34737 0.35031 0.35645 0.35715 0.45700 Eigenvalues --- 0.55546 0.85616 0.869701000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R17 D13 D16 D81 A57 1 0.34518 0.26508 0.25986 -0.22705 -0.22074 D74 A59 D82 A58 D77 1 -0.21164 0.20328 -0.16694 0.16510 -0.16254 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00054 0.00373 -0.00069 -0.01428 2 R2 -0.00062 0.00628 0.00086 -0.00014 3 R3 0.00831 -0.03033 0.00042 0.00580 4 R4 0.00356 0.01094 -0.00077 0.00944 5 R5 0.01663 0.03777 0.00051 0.01198 6 R6 -0.00601 -0.03029 -0.00039 0.01419 7 R7 0.00811 -0.01523 0.00051 0.01519 8 R8 -0.01113 0.00767 -0.00017 0.01774 9 R9 -0.00058 0.00145 0.00031 0.01984 10 R10 -0.03340 -0.00700 0.00042 0.02207 11 R11 0.01663 0.00253 -0.00007 0.02409 12 R12 -0.09740 -0.01664 -0.00061 0.02858 13 R13 -0.21598 0.03491 0.00049 0.03033 14 R14 -0.02108 -0.03341 0.00082 0.03249 15 R15 0.00507 0.00456 -0.00080 0.03438 16 R16 -0.04213 -0.01349 0.00094 0.03694 17 R17 -0.18322 0.34518 -0.00004 0.03980 18 R18 -0.15009 0.01933 -0.00043 0.04028 19 R19 -0.00061 -0.00007 -0.00063 0.04191 20 R20 -0.18275 -0.02186 0.00017 0.04392 21 R21 -0.10930 0.06755 0.00055 0.04488 22 R22 -0.00105 0.00152 -0.00090 0.04891 23 R23 -0.00085 0.00306 -0.00014 0.05142 24 R24 -0.02988 0.01101 -0.00001 0.06205 25 R25 -0.00107 -0.00027 -0.00129 0.06798 26 R26 -0.00097 0.00227 0.00190 0.07139 27 R27 0.03809 0.04662 -0.00105 0.07795 28 R28 0.01285 -0.00263 0.00011 0.08083 29 R29 0.02430 0.09361 -0.00140 0.08168 30 A1 0.00273 0.01963 0.00079 0.09017 31 A2 -0.00371 -0.03334 0.00085 0.11096 32 A3 0.00208 0.01428 -0.00002 0.12122 33 A4 0.00795 -0.01094 -0.00009 0.12561 34 A5 0.00588 0.02818 0.00038 0.12691 35 A6 -0.01234 -0.01749 0.00020 0.13389 36 A7 0.00445 0.00210 0.00003 0.14107 37 A8 -0.00275 0.00827 -0.00013 0.14572 38 A9 0.00175 0.00112 0.00102 0.16340 39 A10 0.00089 -0.01076 -0.00200 0.17129 40 A11 -0.00960 0.00855 0.00008 0.18991 41 A12 -0.01802 0.00909 0.00182 0.21782 42 A13 0.12891 -0.02801 0.00169 0.22532 43 A14 0.06952 -0.04333 -0.00117 0.23788 44 A15 -0.00417 -0.01669 0.00064 0.24755 45 A16 0.05609 0.00271 0.00045 0.25470 46 A17 -0.13697 0.02468 -0.00104 0.26564 47 A18 -0.08463 -0.00090 -0.00236 0.27504 48 A19 -0.01254 -0.02147 -0.00161 0.28205 49 A20 0.05315 0.03596 -0.00097 0.28908 50 A21 0.11840 -0.05245 -0.00102 0.29446 51 A22 0.14236 -0.08081 0.00107 0.29735 52 A23 -0.03782 0.01212 -0.00047 0.30052 53 A24 -0.02908 0.00551 -0.00039 0.30680 54 A25 -0.09797 -0.05295 -0.00022 0.31122 55 A26 -0.14310 0.00989 0.00128 0.33653 56 A27 -0.02512 0.00930 -0.00201 0.34737 57 A28 0.01007 -0.01253 -0.00113 0.35031 58 A29 0.01400 0.00086 -0.00029 0.35645 59 A30 0.03026 0.00043 -0.00055 0.35715 60 A31 -0.00912 0.00541 0.00193 0.45700 61 A32 -0.03383 -0.02146 -0.00097 0.55546 62 A33 -0.00607 0.00196 0.00039 0.85616 63 A34 -0.00565 0.01109 -0.00012 0.86970 64 A35 0.02659 0.00398 0.000001000.00000 65 A36 0.00597 0.01931 0.000001000.00000 66 A37 -0.01992 -0.00021 0.000001000.00000 67 A38 0.01705 -0.00692 0.000001000.00000 68 A39 -0.00218 -0.01317 0.000001000.00000 69 A40 -0.00091 0.00447 0.000001000.00000 70 A41 0.00051 -0.00397 0.000001000.00000 71 A42 0.09314 -0.02981 0.000001000.00000 72 A43 -0.04802 0.02747 0.000001000.00000 73 A44 -0.00870 -0.01505 0.000001000.00000 74 A45 -0.10156 0.01054 0.000001000.00000 75 A46 0.02849 -0.00876 0.000001000.00000 76 A47 -0.05672 0.01242 0.000001000.00000 77 A48 -0.02752 0.04939 0.000001000.00000 78 A49 0.04157 -0.01749 0.000001000.00000 79 A50 0.03433 -0.03150 0.000001000.00000 80 A51 -0.11857 0.07228 0.000001000.00000 81 A52 0.01716 0.03155 0.000001000.00000 82 A53 0.01967 0.07452 0.000001000.00000 83 A54 0.00621 -0.05731 0.000001000.00000 84 A55 0.01339 -0.14508 0.000001000.00000 85 A56 0.03683 0.10606 0.000001000.00000 86 A57 -0.04113 -0.22074 0.000001000.00000 87 A58 -0.03375 0.16510 0.000001000.00000 88 A59 -0.03989 0.20328 0.000001000.00000 89 D1 0.02670 -0.00440 0.000001000.00000 90 D2 0.00229 -0.01605 0.000001000.00000 91 D3 -0.16149 0.09722 0.000001000.00000 92 D4 -0.04429 0.07835 0.000001000.00000 93 D5 -0.01677 0.02896 0.000001000.00000 94 D6 -0.13630 0.11100 0.000001000.00000 95 D7 -0.01910 0.09213 0.000001000.00000 96 D8 0.00842 0.04274 0.000001000.00000 97 D9 0.01134 -0.01666 0.000001000.00000 98 D10 -0.00897 -0.01460 0.000001000.00000 99 D11 0.18911 -0.02421 0.000001000.00000 100 D12 -0.01290 0.04433 0.000001000.00000 101 D13 0.02823 0.26508 0.000001000.00000 102 D14 0.21440 -0.02943 0.000001000.00000 103 D15 0.01239 0.03911 0.000001000.00000 104 D16 0.05352 0.25986 0.000001000.00000 105 D17 -0.02527 -0.06695 0.000001000.00000 106 D18 0.00055 -0.05822 0.000001000.00000 107 D19 0.09673 -0.07517 0.000001000.00000 108 D20 0.08800 -0.05334 0.000001000.00000 109 D21 -0.02697 -0.08776 0.000001000.00000 110 D22 -0.00115 -0.07903 0.000001000.00000 111 D23 0.09502 -0.09598 0.000001000.00000 112 D24 0.08629 -0.07415 0.000001000.00000 113 D25 -0.00286 -0.00610 0.000001000.00000 114 D26 -0.01177 -0.02822 0.000001000.00000 115 D27 -0.00117 0.01446 0.000001000.00000 116 D28 -0.01007 -0.00766 0.000001000.00000 117 D29 -0.03482 0.02846 0.000001000.00000 118 D30 -0.02198 0.03191 0.000001000.00000 119 D31 -0.02170 0.04084 0.000001000.00000 120 D32 -0.00631 0.02275 0.000001000.00000 121 D33 0.00653 0.02621 0.000001000.00000 122 D34 0.00681 0.03514 0.000001000.00000 123 D35 0.04060 0.01281 0.000001000.00000 124 D36 0.05344 0.01626 0.000001000.00000 125 D37 0.05373 0.02519 0.000001000.00000 126 D38 0.04781 -0.02631 0.000001000.00000 127 D39 0.06064 -0.02286 0.000001000.00000 128 D40 0.06093 -0.01393 0.000001000.00000 129 D41 0.09079 0.01893 0.000001000.00000 130 D42 0.00418 0.04752 0.000001000.00000 131 D43 -0.08090 0.10782 0.000001000.00000 132 D44 0.14961 0.01704 0.000001000.00000 133 D45 0.06300 0.04563 0.000001000.00000 134 D46 -0.02208 0.10593 0.000001000.00000 135 D47 0.07787 0.01737 0.000001000.00000 136 D48 -0.00874 0.04596 0.000001000.00000 137 D49 -0.09382 0.10626 0.000001000.00000 138 D50 0.02231 0.04456 0.000001000.00000 139 D51 -0.06654 0.07689 0.000001000.00000 140 D52 -0.00965 -0.05294 0.000001000.00000 141 D53 -0.00047 -0.02988 0.000001000.00000 142 D54 -0.00099 0.08296 0.000001000.00000 143 D55 0.00819 0.10602 0.000001000.00000 144 D56 -0.04599 -0.01925 0.000001000.00000 145 D57 -0.03682 0.00381 0.000001000.00000 146 D58 -0.07834 0.05948 0.000001000.00000 147 D59 -0.06916 0.08253 0.000001000.00000 148 D60 -0.03185 -0.10136 0.000001000.00000 149 D61 -0.02890 -0.09591 0.000001000.00000 150 D62 -0.02265 -0.10038 0.000001000.00000 151 D63 -0.02036 0.02833 0.000001000.00000 152 D64 -0.01741 0.03378 0.000001000.00000 153 D65 -0.01116 0.02931 0.000001000.00000 154 D66 -0.09574 0.00927 0.000001000.00000 155 D67 -0.09279 0.01473 0.000001000.00000 156 D68 -0.08654 0.01026 0.000001000.00000 157 D69 -0.11072 -0.00013 0.000001000.00000 158 D70 -0.10777 0.00533 0.000001000.00000 159 D71 -0.10152 0.00086 0.000001000.00000 160 D72 -0.14735 0.08919 0.000001000.00000 161 D73 0.02116 0.02668 0.000001000.00000 162 D74 0.09515 -0.21164 0.000001000.00000 163 D75 -0.18450 0.13828 0.000001000.00000 164 D76 -0.01599 0.07577 0.000001000.00000 165 D77 0.05800 -0.16254 0.000001000.00000 166 D78 -0.11181 0.14372 0.000001000.00000 167 D79 0.05670 0.08121 0.000001000.00000 168 D80 0.13069 -0.15710 0.000001000.00000 169 D81 0.09736 -0.22705 0.000001000.00000 170 D82 0.08544 -0.16694 0.000001000.00000 171 D83 0.04628 0.04233 0.000001000.00000 172 D84 0.02336 0.04618 0.000001000.00000 173 D85 0.02213 0.03622 0.000001000.00000 174 D86 0.03596 0.04917 0.000001000.00000 175 D87 0.01304 0.05303 0.000001000.00000 176 D88 0.01181 0.04307 0.000001000.00000 177 D89 0.03080 0.03779 0.000001000.00000 178 D90 0.00788 0.04164 0.000001000.00000 179 D91 0.00665 0.03168 0.000001000.00000 180 D92 0.05180 -0.01971 0.000001000.00000 181 D93 0.07839 -0.02010 0.000001000.00000 182 D94 -0.01137 -0.05051 0.000001000.00000 183 D95 -0.14404 0.01918 0.000001000.00000 184 D96 0.17621 -0.13552 0.000001000.00000 185 D97 0.04355 -0.06583 0.000001000.00000 186 D98 -0.17203 0.05029 0.000001000.00000 187 D99 -0.18384 0.04602 0.000001000.00000 188 D100 0.08737 -0.07230 0.000001000.00000 189 D101 0.09727 -0.07679 0.000001000.00000 190 D102 -0.04990 0.02281 0.000001000.00000 191 D103 -0.06456 0.01294 0.000001000.00000 192 D104 -0.03973 0.04113 0.000001000.00000 193 D105 -0.05439 0.03127 0.000001000.00000 194 D106 -0.15182 0.08193 0.000001000.00000 195 D107 -0.17591 0.08936 0.000001000.00000 RFO step: Lambda0=3.316064765D-05 Lambda=-1.21132348D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.520 Iteration 1 RMS(Cart)= 0.03809838 RMS(Int)= 0.00102602 Iteration 2 RMS(Cart)= 0.00104310 RMS(Int)= 0.00027952 Iteration 3 RMS(Cart)= 0.00000058 RMS(Int)= 0.00027952 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26369 0.00007 0.00000 0.00084 0.00084 2.26453 R2 2.25872 0.00070 0.00000 0.00234 0.00234 2.26107 R3 2.55865 -0.00200 0.00000 -0.01241 -0.01261 2.54604 R4 2.87815 -0.00088 0.00000 -0.00274 -0.00279 2.87537 R5 2.76916 -0.00090 0.00000 0.00571 0.00560 2.77475 R6 2.68561 -0.00147 0.00000 -0.00721 -0.00706 2.67855 R7 2.86299 -0.00011 0.00000 -0.00330 -0.00317 2.85982 R8 2.60615 0.00064 0.00000 0.01311 0.01331 2.61945 R9 2.02694 -0.00001 0.00000 -0.00015 -0.00015 2.02680 R10 2.03575 0.00208 0.00000 0.01674 0.01713 2.05287 R11 2.89460 0.00039 0.00000 0.00233 0.00197 2.89657 R12 2.87432 0.00103 0.00000 0.00586 0.00521 2.87953 R13 3.90243 -0.00034 0.00000 -0.01333 -0.01371 3.88872 R14 2.59183 0.00073 0.00000 -0.00814 -0.00811 2.58372 R15 2.03340 -0.00170 0.00000 -0.00770 -0.00719 2.02620 R16 2.83923 -0.00122 0.00000 -0.00639 -0.00569 2.83354 R17 5.45103 -0.00015 0.00000 0.12644 0.12640 5.57744 R18 4.66691 0.00085 0.00000 0.11866 0.11926 4.78617 R19 2.02482 -0.00011 0.00000 -0.00005 -0.00005 2.02477 R20 5.35572 -0.00004 0.00000 0.21117 0.21059 5.56631 R21 4.97255 0.00049 0.00000 0.04367 0.04346 5.01601 R22 2.04421 -0.00032 0.00000 -0.00119 -0.00119 2.04302 R23 2.05816 -0.00019 0.00000 0.00044 0.00044 2.05860 R24 2.91551 0.00009 0.00000 0.00838 0.00886 2.92437 R25 2.04319 -0.00010 0.00000 -0.00032 -0.00032 2.04287 R26 2.04995 -0.00014 0.00000 -0.00094 -0.00094 2.04901 R27 2.18505 -0.00038 0.00000 0.00950 0.01004 2.19508 R28 2.75697 -0.00158 0.00000 -0.01634 -0.01649 2.74048 R29 1.99694 -0.00284 0.00000 -0.00876 -0.00892 1.98802 A1 2.19609 0.00021 0.00000 0.00579 0.00582 2.20190 A2 2.22619 -0.00046 0.00000 -0.00368 -0.00366 2.22253 A3 1.85987 0.00023 0.00000 -0.00189 -0.00195 1.85792 A4 2.06322 -0.00019 0.00000 -0.00316 -0.00330 2.05993 A5 2.35938 -0.00008 0.00000 0.00552 0.00540 2.36478 A6 1.85831 0.00027 0.00000 -0.00229 -0.00204 1.85627 A7 1.93480 -0.00039 0.00000 -0.00027 -0.00042 1.93439 A8 2.05675 -0.00052 0.00000 0.00497 0.00499 2.06174 A9 2.10003 0.00020 0.00000 -0.00201 -0.00203 2.09800 A10 2.12391 0.00032 0.00000 -0.00236 -0.00241 2.12151 A11 1.96107 -0.00067 0.00000 0.00292 0.00313 1.96420 A12 1.91896 0.00009 0.00000 0.01516 0.01453 1.93349 A13 1.65314 0.00022 0.00000 -0.01086 -0.01077 1.64237 A14 1.10194 0.00029 0.00000 -0.02540 -0.02512 1.07682 A15 1.94097 0.00063 0.00000 -0.00219 -0.00188 1.93910 A16 1.90520 0.00019 0.00000 0.00853 0.00834 1.91354 A17 2.06777 -0.00062 0.00000 -0.01381 -0.01371 2.05406 A18 2.39938 -0.00027 0.00000 -0.02689 -0.02719 2.37219 A19 2.06817 0.00029 0.00000 0.00079 0.00102 2.06919 A20 2.15040 0.00014 0.00000 0.00063 -0.00005 2.15035 A21 1.61671 -0.00021 0.00000 -0.02316 -0.02297 1.59374 A22 1.98080 -0.00078 0.00000 -0.03290 -0.03286 1.94794 A23 2.04169 -0.00032 0.00000 -0.00246 -0.00203 2.03965 A24 1.95626 -0.00029 0.00000 0.04294 0.04303 1.99929 A25 1.34941 0.00001 0.00000 -0.01289 -0.01316 1.33626 A26 1.19539 0.00022 0.00000 -0.02494 -0.02471 1.17069 A27 2.08565 0.00025 0.00000 0.00918 0.00910 2.09475 A28 2.09589 -0.00006 0.00000 -0.00775 -0.00768 2.08821 A29 2.09518 -0.00019 0.00000 -0.00167 -0.00166 2.09352 A30 1.92604 0.00014 0.00000 0.00478 0.00450 1.93053 A31 1.86286 -0.00015 0.00000 -0.01229 -0.01214 1.85072 A32 1.97406 -0.00005 0.00000 0.00791 0.00783 1.98189 A33 1.84308 0.00001 0.00000 -0.00137 -0.00132 1.84177 A34 1.92918 -0.00014 0.00000 0.00971 0.00976 1.93893 A35 1.92298 0.00019 0.00000 -0.01032 -0.01045 1.91253 A36 1.94554 0.00028 0.00000 0.01861 0.01765 1.96319 A37 1.93134 -0.00016 0.00000 -0.01409 -0.01364 1.91770 A38 1.87421 -0.00006 0.00000 0.00257 0.00265 1.87686 A39 1.92468 -0.00014 0.00000 -0.00344 -0.00303 1.92165 A40 1.90697 -0.00001 0.00000 -0.00317 -0.00304 1.90393 A41 1.87906 0.00008 0.00000 -0.00089 -0.00106 1.87800 A42 2.06121 0.00002 0.00000 0.00367 0.00396 2.06517 A43 1.74784 -0.00004 0.00000 0.00784 0.00750 1.75534 A44 1.82070 -0.00021 0.00000 0.00518 0.00542 1.82612 A45 1.74627 -0.00059 0.00000 -0.01562 -0.01563 1.73064 A46 2.18446 0.00002 0.00000 -0.01122 -0.01174 2.17272 A47 3.56853 -0.00024 0.00000 0.01301 0.01292 3.58146 A48 1.89632 0.00091 0.00000 0.01989 0.02023 1.91655 A49 0.81138 0.00058 0.00000 0.00866 0.00847 0.81985 A50 0.91484 0.00102 0.00000 -0.00385 -0.00393 0.91092 A51 2.84563 -0.00055 0.00000 -0.01165 -0.01181 2.83382 A52 1.89518 -0.00021 0.00000 0.00158 0.00112 1.89630 A53 2.08711 -0.00025 0.00000 0.01943 0.02029 2.10740 A54 1.41555 0.00033 0.00000 -0.01005 -0.01042 1.40513 A55 0.99131 0.00020 0.00000 -0.00065 -0.00050 0.99082 A56 3.98229 -0.00046 0.00000 0.02100 0.02141 4.00370 A57 3.41442 -0.00076 0.00000 0.00033 0.00033 3.41475 A58 1.78411 0.00036 0.00000 0.01224 0.01182 1.79593 A59 2.03162 0.00019 0.00000 -0.00883 -0.00872 2.02290 D1 -2.93560 -0.00010 0.00000 0.00551 0.00556 -2.93004 D2 0.25196 0.00035 0.00000 0.00090 0.00100 0.25297 D3 0.35683 -0.00024 0.00000 0.00763 0.00768 0.36451 D4 -1.51506 0.00047 0.00000 0.02006 0.02024 -1.49482 D5 2.87180 -0.00043 0.00000 0.00018 0.00000 2.87181 D6 -2.83177 -0.00068 0.00000 0.01268 0.01263 -2.81915 D7 1.57952 0.00003 0.00000 0.02511 0.02519 1.60471 D8 -0.31680 -0.00088 0.00000 0.00522 0.00496 -0.31185 D9 2.99257 0.00016 0.00000 -0.00775 -0.00783 2.98474 D10 -0.08754 0.00024 0.00000 -0.00894 -0.00891 -0.09645 D11 0.94807 0.00017 0.00000 0.07684 0.07681 1.02488 D12 3.09345 -0.00069 0.00000 0.01114 0.01112 3.10457 D13 -0.32097 0.00007 0.00000 0.01081 0.01079 -0.31018 D14 -2.27041 0.00008 0.00000 0.07778 0.07761 -2.19280 D15 -0.12504 -0.00079 0.00000 0.01208 0.01192 -0.11311 D16 2.74373 -0.00002 0.00000 0.01174 0.01160 2.75532 D17 2.97760 0.00017 0.00000 -0.02774 -0.02766 2.94994 D18 0.80580 -0.00024 0.00000 -0.03833 -0.03856 0.76724 D19 -1.33410 0.00031 0.00000 -0.02271 -0.02275 -1.35685 D20 -1.53343 0.00009 0.00000 -0.00244 -0.00201 -1.53545 D21 -0.23854 0.00004 0.00000 -0.01899 -0.01887 -0.25741 D22 -2.41034 -0.00037 0.00000 -0.02959 -0.02977 -2.44011 D23 1.73294 0.00018 0.00000 -0.01396 -0.01396 1.71898 D24 1.53361 -0.00004 0.00000 0.00630 0.00678 1.54039 D25 -0.13702 -0.00016 0.00000 -0.00448 -0.00423 -0.14125 D26 2.88267 -0.00013 0.00000 -0.00686 -0.00661 2.87606 D27 3.08020 -0.00002 0.00000 -0.01337 -0.01317 3.06703 D28 -0.18329 0.00000 0.00000 -0.01575 -0.01555 -0.19885 D29 -0.93875 0.00002 0.00000 0.06545 0.06578 -0.87297 D30 -3.08745 0.00011 0.00000 0.06680 0.06711 -3.02034 D31 1.14941 0.00013 0.00000 0.07406 0.07425 1.22365 D32 -3.12213 0.00036 0.00000 0.05219 0.05233 -3.06979 D33 1.01236 0.00045 0.00000 0.05355 0.05367 1.06602 D34 -1.03397 0.00047 0.00000 0.06081 0.06080 -0.97317 D35 0.93296 0.00002 0.00000 0.05448 0.05442 0.98738 D36 -1.21574 0.00011 0.00000 0.05583 0.05575 -1.15999 D37 3.02112 0.00013 0.00000 0.06309 0.06288 3.08400 D38 0.31111 0.00054 0.00000 0.04292 0.04288 0.35398 D39 -1.83760 0.00063 0.00000 0.04427 0.04421 -1.79339 D40 2.39926 0.00065 0.00000 0.05153 0.05134 2.45061 D41 -2.19895 -0.00003 0.00000 0.04084 0.04103 -2.15793 D42 -0.32616 -0.00042 0.00000 0.04184 0.04167 -0.28449 D43 1.71107 0.00030 0.00000 0.04188 0.04194 1.75301 D44 -0.18056 -0.00061 0.00000 0.04161 0.04196 -0.13860 D45 1.69223 -0.00100 0.00000 0.04261 0.04261 1.73484 D46 -2.55373 -0.00028 0.00000 0.04265 0.04287 -2.51085 D47 2.06428 -0.00006 0.00000 0.03463 0.03532 2.09961 D48 -2.34611 -0.00046 0.00000 0.03563 0.03597 -2.31014 D49 -0.30888 0.00027 0.00000 0.03567 0.03624 -0.27265 D50 2.77552 -0.00041 0.00000 0.04215 0.04250 2.81802 D51 1.19119 -0.00100 0.00000 0.03281 0.03282 1.22401 D52 2.97317 -0.00036 0.00000 0.02338 0.02346 2.99663 D53 -0.04657 -0.00039 0.00000 0.02618 0.02628 -0.02030 D54 -0.40401 0.00017 0.00000 0.01779 0.01785 -0.38616 D55 2.85943 0.00014 0.00000 0.02060 0.02067 2.88010 D56 0.93200 0.00003 0.00000 -0.01308 -0.01328 0.91871 D57 -2.08774 0.00000 0.00000 -0.01027 -0.01047 -2.09821 D58 0.97226 0.00003 0.00000 -0.03196 -0.03150 0.94076 D59 -2.04748 0.00000 0.00000 -0.02915 -0.02868 -2.07616 D60 2.38191 -0.00016 0.00000 0.03565 0.03562 2.41753 D61 -1.90686 -0.00016 0.00000 0.02974 0.02971 -1.87715 D62 0.21066 -0.00006 0.00000 0.01332 0.01318 0.22384 D63 -0.99195 0.00043 0.00000 0.03054 0.03048 -0.96147 D64 1.00247 0.00043 0.00000 0.02464 0.02457 1.02704 D65 3.11998 0.00053 0.00000 0.00821 0.00804 3.12802 D66 0.90234 0.00012 0.00000 0.07303 0.07295 0.97528 D67 2.89676 0.00013 0.00000 0.06712 0.06703 2.96379 D68 -1.26892 0.00023 0.00000 0.05070 0.05051 -1.21841 D69 0.55418 0.00069 0.00000 0.09017 0.09011 0.64429 D70 2.54861 0.00069 0.00000 0.08426 0.08419 2.63280 D71 -1.61707 0.00079 0.00000 0.06784 0.06767 -1.54940 D72 1.59120 -0.00055 0.00000 -0.03605 -0.03586 1.55534 D73 -0.61417 0.00024 0.00000 0.02316 0.02321 -0.59097 D74 3.03831 -0.00020 0.00000 0.04397 0.04426 3.08257 D75 -0.54303 -0.00068 0.00000 -0.03848 -0.03829 -0.58132 D76 -2.74840 0.00010 0.00000 0.02072 0.02077 -2.72763 D77 0.90408 -0.00033 0.00000 0.04153 0.04182 0.94591 D78 -2.53686 -0.00036 0.00000 -0.02865 -0.02854 -2.56540 D79 1.54096 0.00043 0.00000 0.03056 0.03052 1.57148 D80 -1.08975 0.00000 0.00000 0.05137 0.05157 -1.03817 D81 -0.11254 -0.00018 0.00000 0.04943 0.04906 -0.06348 D82 1.94823 0.00021 0.00000 0.05016 0.05069 1.99893 D83 0.46912 -0.00015 0.00000 -0.05234 -0.05263 0.41650 D84 2.62162 -0.00026 0.00000 -0.05983 -0.05997 2.56165 D85 -1.59953 -0.00024 0.00000 -0.06488 -0.06488 -1.66440 D86 -1.70042 -0.00020 0.00000 -0.07203 -0.07230 -1.77272 D87 0.45208 -0.00031 0.00000 -0.07951 -0.07964 0.37244 D88 2.51412 -0.00029 0.00000 -0.08456 -0.08455 2.42957 D89 2.55235 -0.00024 0.00000 -0.06994 -0.07016 2.48219 D90 -1.57834 -0.00035 0.00000 -0.07743 -0.07750 -1.65584 D91 0.48370 -0.00033 0.00000 -0.08248 -0.08241 0.40129 D92 2.11490 -0.00017 0.00000 0.00144 0.00157 2.11647 D93 1.60923 -0.00028 0.00000 0.00462 0.00507 1.61430 D94 0.26550 0.00091 0.00000 -0.01078 -0.01059 0.25492 D95 -3.12651 0.00032 0.00000 -0.03183 -0.03172 3.12496 D96 2.72200 0.00069 0.00000 -0.01113 -0.01077 2.71124 D97 -0.67001 0.00009 0.00000 -0.03219 -0.03190 -0.70191 D98 3.13290 0.00033 0.00000 -0.02864 -0.02830 3.10460 D99 2.94748 0.00046 0.00000 -0.02308 -0.02265 2.92482 D100 2.34571 0.00068 0.00000 -0.00644 -0.00623 2.33948 D101 2.03044 0.00043 0.00000 -0.00905 -0.00858 2.02186 D102 -1.15279 0.00029 0.00000 -0.03229 -0.03181 -1.18461 D103 -1.44507 0.00055 0.00000 -0.01947 -0.01911 -1.46418 D104 -1.39413 0.00002 0.00000 -0.03539 -0.03474 -1.42887 D105 -1.68641 0.00028 0.00000 -0.02258 -0.02204 -1.70845 D106 2.80230 -0.00060 0.00000 -0.02089 -0.02057 2.78173 D107 2.48850 -0.00032 0.00000 -0.01039 -0.00992 2.47858 Item Value Threshold Converged? Maximum Force 0.002839 0.000450 NO RMS Force 0.000534 0.000300 NO Maximum Displacement 0.162894 0.001800 NO RMS Displacement 0.038281 0.001200 NO Predicted change in Energy=-6.582942D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.655300 1.476913 -0.533455 2 8 0 0.879372 5.681876 -0.923535 3 6 0 0.914292 4.486992 -0.871977 4 6 0 0.222680 2.288630 -0.612683 5 8 0 -0.134566 3.654006 -1.017822 6 6 0 4.276937 3.857059 -1.258616 7 6 0 3.394747 4.227747 -0.086197 8 6 0 4.492662 1.670822 -0.330722 9 6 0 4.716556 2.546142 -1.356902 10 1 0 4.497716 4.581499 -2.018073 11 1 0 5.128042 2.193024 -2.281033 12 1 0 4.719594 0.633976 -0.482743 13 1 0 3.259742 5.301329 0.010308 14 6 0 4.234654 2.108161 1.080131 15 1 0 3.448204 1.514405 1.524847 16 1 0 5.136456 1.864325 1.640498 17 6 0 3.934088 3.620319 1.213657 18 1 0 3.231743 3.789953 2.017760 19 1 0 4.850581 4.143327 1.463034 20 6 0 2.142039 3.606459 -0.691703 21 1 0 2.497927 3.508869 -1.793113 22 6 0 1.610714 2.307555 -0.326154 23 1 0 2.040988 1.578252 0.298120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.493227 0.000000 3 C 3.411567 1.196505 0.000000 4 C 1.198337 3.470157 2.319127 0.000000 5 O 2.290308 2.269188 1.347308 1.468337 0.000000 6 C 5.524302 3.871135 3.442919 4.394792 4.422734 7 C 4.916300 3.023696 2.614826 3.754913 3.695018 8 C 5.155601 5.431008 4.585685 4.323649 5.080981 9 C 5.538787 4.974396 4.296425 4.562357 4.987557 10 H 6.196460 3.937163 3.763429 5.050574 4.828952 11 H 6.083904 5.662692 5.000342 5.182191 5.605819 12 H 5.440828 6.357900 5.429324 4.793434 5.741931 13 H 5.499945 2.585157 2.634902 4.322987 3.910505 14 C 5.187850 5.295662 4.527071 4.358225 5.087350 15 H 4.590943 5.473690 4.582766 3.946196 4.886645 16 H 6.198435 6.266636 5.569343 5.422366 6.168735 17 C 5.358084 4.260152 3.770962 4.345510 4.640536 18 H 5.193068 4.214764 3.769220 4.269386 4.534895 19 H 6.435096 4.881941 4.589636 5.400553 5.589792 20 C 3.519249 2.440375 1.521578 2.329561 2.300336 21 H 3.957073 2.845671 2.076805 2.838864 2.748120 22 C 2.422346 3.503964 2.352206 1.417426 2.310268 23 H 2.823429 4.436385 3.331566 2.154168 3.282300 6 7 8 9 10 6 C 0.000000 7 C 1.513352 0.000000 8 C 2.384776 2.793398 0.000000 9 C 1.386156 2.487904 1.367245 0.000000 10 H 1.072535 2.252515 3.364405 2.151213 0.000000 11 H 2.130429 3.458571 2.116628 1.071462 2.484205 12 H 3.344576 3.850670 1.072221 2.102509 4.241393 13 H 2.175034 1.086333 3.849283 3.403326 2.482954 14 C 2.920646 2.560940 1.499446 2.522536 3.973094 15 H 3.731286 3.156033 2.135063 3.313257 4.802169 16 H 3.621412 3.405994 2.082696 3.102515 4.601757 17 C 2.507135 1.532801 2.549048 2.893766 3.418424 18 H 3.439706 2.155196 3.405290 3.891025 4.303159 19 H 2.796140 2.127604 3.075540 3.243609 3.526275 20 C 2.223057 1.523783 3.066338 2.862674 2.873878 21 H 1.889921 2.057823 3.081554 2.457527 2.280416 22 C 3.221676 2.632013 2.951453 3.281100 4.045762 23 H 3.551881 3.000031 2.532730 3.291592 4.518822 11 12 13 14 15 11 H 0.000000 12 H 2.414810 0.000000 13 H 4.289796 4.915125 0.000000 14 C 3.478903 2.202490 3.505895 0.000000 15 H 4.215104 2.534167 4.082909 1.081120 0.000000 16 H 3.935292 2.489113 4.241766 1.089364 1.728008 17 C 3.959237 3.523214 2.174532 1.547511 2.183528 18 H 4.962434 4.292599 2.512948 2.171037 2.338362 19 H 4.230686 4.014816 2.445844 2.160528 2.980220 20 C 3.666058 3.939938 2.148177 3.124633 3.315999 21 H 2.981110 3.862368 2.654356 3.637820 3.986198 22 C 4.025700 3.534193 3.434412 2.983698 2.726107 23 H 4.069383 2.945563 3.928040 2.388413 1.867938 16 17 18 19 20 16 H 0.000000 17 C 2.170575 0.000000 18 H 2.734648 1.081039 0.000000 19 H 2.303707 1.084291 1.747350 0.000000 20 C 4.176210 2.615727 2.926143 3.502474 0.000000 21 H 4.632067 3.334013 3.891047 4.066941 1.161587 22 C 4.061407 3.080979 3.212347 4.131342 1.450201 23 H 3.386110 2.931223 3.044122 3.978749 2.259111 21 22 23 21 H 0.000000 22 C 2.093388 0.000000 23 H 2.882591 1.052015 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.725137 2.108226 0.042048 2 8 0 -1.818559 -2.285208 -0.212792 3 6 0 -1.625615 -1.120766 -0.016645 4 6 0 -1.982018 1.168835 0.078505 5 8 0 -2.570966 -0.174553 0.145304 6 6 0 1.676309 -1.102001 0.958361 7 6 0 0.964259 -1.114009 -0.376957 8 6 0 2.317899 1.154678 0.530673 9 6 0 2.254333 0.085200 1.380106 10 1 0 1.673489 -1.976513 1.579290 11 1 0 2.545688 0.198055 2.405000 12 1 0 2.644503 2.099133 0.919252 13 1 0 0.713587 -2.118437 -0.706210 14 6 0 2.247834 1.023580 -0.961387 15 1 0 1.628255 1.802684 -1.383217 16 1 0 3.254384 1.220691 -1.328429 17 6 0 1.786404 -0.374412 -1.438348 18 1 0 1.213547 -0.285321 -2.350786 19 1 0 2.658690 -0.980323 -1.656695 20 6 0 -0.284268 -0.424276 0.159106 21 1 0 -0.109178 -0.582819 1.296424 22 6 0 -0.579109 0.985799 -0.007752 23 1 0 0.038153 1.739361 -0.405075 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3223045 0.6581168 0.5317810 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 794.1451069295 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 4.29D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\final project\Dielsalder_react_prod_ENDO_Qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999888 -0.013882 0.000034 0.005520 Ang= -1.71 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.529830280 A.U. after 15 cycles NFock= 15 Conv=0.25D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000704630 0.000335096 -0.000593152 2 8 -0.000023472 -0.000607683 -0.000002546 3 6 0.001969101 0.001690761 0.001111615 4 6 -0.000001558 -0.000681079 -0.002390304 5 8 -0.001923969 -0.001000025 -0.000300167 6 6 -0.000914491 -0.001216685 0.000007098 7 6 0.000298453 0.003022893 0.001525278 8 6 0.004204483 0.004609975 -0.000536321 9 6 -0.001571778 -0.000798189 -0.000976704 10 1 0.000049931 0.000031073 -0.000075061 11 1 0.000313645 0.000090122 0.000135678 12 1 -0.001907355 -0.001526173 0.000062901 13 1 0.001626985 -0.003881214 -0.002164144 14 6 0.000243700 0.000288166 0.000252725 15 1 -0.000156503 -0.000175204 0.000040583 16 1 -0.000030849 0.000281433 0.000146970 17 6 -0.001094773 0.000091939 0.000494060 18 1 -0.000313313 -0.000707874 -0.000136296 19 1 -0.000320224 0.000363223 0.000415808 20 6 0.003053568 -0.002415041 -0.000923598 21 1 -0.002032018 0.002456899 -0.001378043 22 6 -0.001374822 0.002054899 0.005551848 23 1 -0.000799373 -0.002307312 -0.000268228 ------------------------------------------------------------------- Cartesian Forces: Max 0.005551848 RMS 0.001614273 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002923293 RMS 0.000473041 Search for a saddle point. Step number 84 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 83 84 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.01441 0.00117 0.00569 0.00947 0.01198 Eigenvalues --- 0.01411 0.01514 0.01765 0.01984 0.02181 Eigenvalues --- 0.02389 0.02853 0.02966 0.03244 0.03455 Eigenvalues --- 0.03672 0.03982 0.04027 0.04198 0.04390 Eigenvalues --- 0.04481 0.04891 0.05138 0.06202 0.06759 Eigenvalues --- 0.07140 0.07788 0.08081 0.08150 0.08988 Eigenvalues --- 0.11002 0.12118 0.12549 0.12694 0.13355 Eigenvalues --- 0.14125 0.14509 0.16196 0.17135 0.18946 Eigenvalues --- 0.21755 0.22641 0.23758 0.24746 0.25456 Eigenvalues --- 0.26544 0.27478 0.28197 0.28879 0.29398 Eigenvalues --- 0.29714 0.30048 0.30689 0.31118 0.33625 Eigenvalues --- 0.34765 0.35013 0.35645 0.35711 0.45751 Eigenvalues --- 0.55276 0.85617 0.869691000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R17 D13 D16 D81 A57 1 0.35813 0.26591 0.26250 -0.22039 -0.21923 D74 A59 A58 D82 D77 1 -0.20671 0.19960 0.16578 -0.15931 -0.15515 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00054 0.00372 0.00023 -0.01441 2 R2 -0.00060 0.00589 0.00017 0.00117 3 R3 0.00484 -0.02824 -0.00067 0.00569 4 R4 0.00271 0.01133 -0.00014 0.00947 5 R5 0.01475 0.03895 0.00036 0.01198 6 R6 -0.00429 -0.03112 -0.00030 0.01411 7 R7 0.00865 -0.01595 0.00025 0.01514 8 R8 -0.01168 0.00962 0.00019 0.01765 9 R9 -0.00060 0.00149 0.00046 0.01984 10 R10 -0.03211 -0.00871 0.00033 0.02181 11 R11 0.01288 0.00254 0.00015 0.02389 12 R12 -0.09697 -0.01864 0.00025 0.02853 13 R13 -0.21605 0.03558 -0.00003 0.02966 14 R14 -0.02287 -0.03348 0.00064 0.03244 15 R15 0.00494 0.00535 0.00023 0.03455 16 R16 -0.04045 -0.01290 0.00039 0.03672 17 R17 -0.18130 0.35813 0.00025 0.03982 18 R18 -0.14455 0.03243 -0.00048 0.04027 19 R19 -0.00063 -0.00009 -0.00020 0.04198 20 R20 -0.17723 0.00429 0.00004 0.04390 21 R21 -0.10844 0.07206 0.00066 0.04481 22 R22 -0.00110 0.00164 -0.00006 0.04891 23 R23 -0.00087 0.00314 -0.00054 0.05138 24 R24 -0.03288 0.01224 -0.00140 0.06202 25 R25 -0.00110 -0.00027 -0.00032 0.06759 26 R26 -0.00102 0.00219 0.00284 0.07140 27 R27 0.03928 0.04906 -0.00091 0.07788 28 R28 0.01983 -0.00641 0.00018 0.08081 29 R29 0.02388 0.09496 -0.00077 0.08150 30 A1 0.00282 0.01954 0.00099 0.08988 31 A2 -0.00361 -0.03260 0.00159 0.11002 32 A3 0.00169 0.01366 -0.00032 0.12118 33 A4 0.00551 -0.01034 0.00027 0.12549 34 A5 0.00356 0.02927 0.00035 0.12694 35 A6 -0.00771 -0.01906 0.00077 0.13355 36 A7 0.00446 0.00192 -0.00128 0.14125 37 A8 -0.00184 0.00828 0.00069 0.14509 38 A9 0.00143 0.00108 0.00027 0.16196 39 A10 0.00031 -0.01043 0.00143 0.17135 40 A11 -0.00981 0.00928 0.00085 0.18946 41 A12 -0.01578 0.01048 -0.00251 0.21755 42 A13 0.12878 -0.02993 -0.00135 0.22641 43 A14 0.06857 -0.04614 0.00164 0.23758 44 A15 -0.00473 -0.01675 -0.00081 0.24746 45 A16 0.05528 0.00317 0.00099 0.25456 46 A17 -0.13744 0.02407 -0.00086 0.26544 47 A18 -0.08556 -0.00481 0.00145 0.27478 48 A19 -0.01440 -0.02096 0.00030 0.28197 49 A20 0.05288 0.03442 -0.00032 0.28879 50 A21 0.11913 -0.05583 0.00078 0.29398 51 A22 0.14071 -0.08050 -0.00054 0.29714 52 A23 -0.03516 0.01355 0.00002 0.30048 53 A24 -0.02963 0.01088 0.00022 0.30689 54 A25 -0.09865 -0.05206 0.00009 0.31118 55 A26 -0.14332 0.00620 -0.00039 0.33625 56 A27 -0.02629 0.01035 0.00120 0.34765 57 A28 0.01063 -0.01351 -0.00027 0.35013 58 A29 0.01455 0.00077 0.00013 0.35645 59 A30 0.03000 0.00026 -0.00010 0.35711 60 A31 -0.01066 0.00409 -0.00085 0.45751 61 A32 -0.03093 -0.01955 -0.00030 0.55276 62 A33 -0.00556 0.00187 0.00022 0.85617 63 A34 -0.00674 0.01268 -0.00088 0.86969 64 A35 0.02585 0.00179 0.000001000.00000 65 A36 0.00580 0.02094 0.000001000.00000 66 A37 -0.02021 -0.00161 0.000001000.00000 67 A38 0.01738 -0.00673 0.000001000.00000 68 A39 -0.00113 -0.01310 0.000001000.00000 69 A40 -0.00198 0.00379 0.000001000.00000 70 A41 0.00050 -0.00409 0.000001000.00000 71 A42 0.09171 -0.02765 0.000001000.00000 72 A43 -0.04939 0.02708 0.000001000.00000 73 A44 -0.00613 -0.01494 0.000001000.00000 74 A45 -0.10116 0.01095 0.000001000.00000 75 A46 0.02885 -0.01181 0.000001000.00000 76 A47 -0.05553 0.01213 0.000001000.00000 77 A48 -0.02857 0.05066 0.000001000.00000 78 A49 0.04092 -0.01863 0.000001000.00000 79 A50 0.03417 -0.03409 0.000001000.00000 80 A51 -0.12106 0.07562 0.000001000.00000 81 A52 0.00948 0.03426 0.000001000.00000 82 A53 0.02810 0.06981 0.000001000.00000 83 A54 0.00552 -0.05969 0.000001000.00000 84 A55 0.01588 -0.14562 0.000001000.00000 85 A56 0.03758 0.10406 0.000001000.00000 86 A57 -0.04481 -0.21923 0.000001000.00000 87 A58 -0.03538 0.16578 0.000001000.00000 88 A59 -0.04139 0.19960 0.000001000.00000 89 D1 0.02465 -0.00271 0.000001000.00000 90 D2 0.00266 -0.01648 0.000001000.00000 91 D3 -0.16343 0.10077 0.000001000.00000 92 D4 -0.04506 0.08081 0.000001000.00000 93 D5 -0.01649 0.03015 0.000001000.00000 94 D6 -0.14090 0.11639 0.000001000.00000 95 D7 -0.02253 0.09644 0.000001000.00000 96 D8 0.00604 0.04578 0.000001000.00000 97 D9 0.01126 -0.01751 0.000001000.00000 98 D10 -0.00754 -0.01695 0.000001000.00000 99 D11 0.18823 -0.01026 0.000001000.00000 100 D12 -0.01339 0.04668 0.000001000.00000 101 D13 0.03142 0.26591 0.000001000.00000 102 D14 0.21189 -0.01366 0.000001000.00000 103 D15 0.01027 0.04328 0.000001000.00000 104 D16 0.05508 0.26250 0.000001000.00000 105 D17 -0.02542 -0.07057 0.000001000.00000 106 D18 0.00043 -0.06357 0.000001000.00000 107 D19 0.09571 -0.07910 0.000001000.00000 108 D20 0.08978 -0.05288 0.000001000.00000 109 D21 -0.02715 -0.08901 0.000001000.00000 110 D22 -0.00130 -0.08201 0.000001000.00000 111 D23 0.09398 -0.09754 0.000001000.00000 112 D24 0.08805 -0.07132 0.000001000.00000 113 D25 -0.00225 -0.00549 0.000001000.00000 114 D26 -0.01145 -0.02746 0.000001000.00000 115 D27 -0.00054 0.01274 0.000001000.00000 116 D28 -0.00974 -0.00923 0.000001000.00000 117 D29 -0.03242 0.03773 0.000001000.00000 118 D30 -0.02030 0.04112 0.000001000.00000 119 D31 -0.01986 0.05066 0.000001000.00000 120 D32 -0.00423 0.03026 0.000001000.00000 121 D33 0.00790 0.03364 0.000001000.00000 122 D34 0.00834 0.04318 0.000001000.00000 123 D35 0.04313 0.02032 0.000001000.00000 124 D36 0.05526 0.02371 0.000001000.00000 125 D37 0.05570 0.03325 0.000001000.00000 126 D38 0.04816 -0.01870 0.000001000.00000 127 D39 0.06028 -0.01531 0.000001000.00000 128 D40 0.06072 -0.00577 0.000001000.00000 129 D41 0.09566 0.02359 0.000001000.00000 130 D42 0.00584 0.05309 0.000001000.00000 131 D43 -0.07700 0.11245 0.000001000.00000 132 D44 0.15429 0.02163 0.000001000.00000 133 D45 0.06447 0.05113 0.000001000.00000 134 D46 -0.01837 0.11049 0.000001000.00000 135 D47 0.08076 0.02168 0.000001000.00000 136 D48 -0.00906 0.05118 0.000001000.00000 137 D49 -0.09191 0.11054 0.000001000.00000 138 D50 0.02218 0.05183 0.000001000.00000 139 D51 -0.06773 0.08043 0.000001000.00000 140 D52 -0.01009 -0.05041 0.000001000.00000 141 D53 -0.00057 -0.02736 0.000001000.00000 142 D54 0.00104 0.08463 0.000001000.00000 143 D55 0.01056 0.10769 0.000001000.00000 144 D56 -0.04594 -0.02095 0.000001000.00000 145 D57 -0.03642 0.00211 0.000001000.00000 146 D58 -0.07982 0.05428 0.000001000.00000 147 D59 -0.07030 0.07734 0.000001000.00000 148 D60 -0.03251 -0.09640 0.000001000.00000 149 D61 -0.03033 -0.09188 0.000001000.00000 150 D62 -0.02368 -0.09841 0.000001000.00000 151 D63 -0.01916 0.03202 0.000001000.00000 152 D64 -0.01697 0.03654 0.000001000.00000 153 D65 -0.01033 0.03001 0.000001000.00000 154 D66 -0.09472 0.01993 0.000001000.00000 155 D67 -0.09254 0.02445 0.000001000.00000 156 D68 -0.08589 0.01792 0.000001000.00000 157 D69 -0.10676 0.00937 0.000001000.00000 158 D70 -0.10458 0.01389 0.000001000.00000 159 D71 -0.09793 0.00736 0.000001000.00000 160 D72 -0.14466 0.07897 0.000001000.00000 161 D73 0.02237 0.02757 0.000001000.00000 162 D74 0.09721 -0.20671 0.000001000.00000 163 D75 -0.18498 0.13053 0.000001000.00000 164 D76 -0.01795 0.07913 0.000001000.00000 165 D77 0.05689 -0.15515 0.000001000.00000 166 D78 -0.10919 0.13679 0.000001000.00000 167 D79 0.05784 0.08539 0.000001000.00000 168 D80 0.13268 -0.14890 0.000001000.00000 169 D81 0.10119 -0.22039 0.000001000.00000 170 D82 0.09020 -0.15931 0.000001000.00000 171 D83 0.04570 0.03493 0.000001000.00000 172 D84 0.02286 0.03803 0.000001000.00000 173 D85 0.02163 0.02767 0.000001000.00000 174 D86 0.03511 0.03964 0.000001000.00000 175 D87 0.01227 0.04274 0.000001000.00000 176 D88 0.01103 0.03238 0.000001000.00000 177 D89 0.03021 0.02884 0.000001000.00000 178 D90 0.00737 0.03194 0.000001000.00000 179 D91 0.00614 0.02158 0.000001000.00000 180 D92 0.05041 -0.01770 0.000001000.00000 181 D93 0.07838 -0.01673 0.000001000.00000 182 D94 -0.00918 -0.05488 0.000001000.00000 183 D95 -0.14629 0.01742 0.000001000.00000 184 D96 0.17828 -0.13888 0.000001000.00000 185 D97 0.04118 -0.06658 0.000001000.00000 186 D98 -0.17380 0.04402 0.000001000.00000 187 D99 -0.18409 0.03937 0.000001000.00000 188 D100 0.08540 -0.07309 0.000001000.00000 189 D101 0.09657 -0.07639 0.000001000.00000 190 D102 -0.05093 0.01814 0.000001000.00000 191 D103 -0.06388 0.00876 0.000001000.00000 192 D104 -0.03989 0.03653 0.000001000.00000 193 D105 -0.05283 0.02716 0.000001000.00000 194 D106 -0.15355 0.07857 0.000001000.00000 195 D107 -0.17505 0.08422 0.000001000.00000 RFO step: Lambda0=3.803560912D-06 Lambda=-4.86858958D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00825298 RMS(Int)= 0.00058514 Iteration 2 RMS(Cart)= 0.00025560 RMS(Int)= 0.00017909 Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00017909 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26453 -0.00078 0.00000 -0.00058 -0.00058 2.26395 R2 2.26107 -0.00061 0.00000 -0.00197 -0.00197 2.25910 R3 2.54604 0.00212 0.00000 0.01269 0.01227 2.55831 R4 2.87537 -0.00025 0.00000 0.00053 0.00048 2.87584 R5 2.77475 0.00013 0.00000 -0.00189 -0.00220 2.77255 R6 2.67855 0.00005 0.00000 0.00192 0.00218 2.68073 R7 2.85982 -0.00033 0.00000 0.00083 0.00077 2.86059 R8 2.61945 -0.00060 0.00000 0.00021 -0.00007 2.61938 R9 2.02680 0.00008 0.00000 0.00027 0.00027 2.02707 R10 2.05287 -0.00292 0.00000 -0.01413 -0.01419 2.03869 R11 2.89657 0.00006 0.00000 -0.00291 -0.00309 2.89348 R12 2.87953 -0.00055 0.00000 -0.00459 -0.00466 2.87487 R13 3.88872 0.00098 0.00000 0.01349 0.01350 3.90222 R14 2.58372 -0.00042 0.00000 -0.00207 -0.00230 2.58142 R15 2.02620 0.00116 0.00000 0.00205 0.00202 2.02822 R16 2.83354 0.00051 0.00000 0.00202 0.00210 2.83565 R17 5.57744 -0.00007 0.00000 0.00388 0.00399 5.58143 R18 4.78617 0.00057 0.00000 0.02205 0.02232 4.80849 R19 2.02477 -0.00003 0.00000 -0.00010 -0.00010 2.02467 R20 5.56631 -0.00017 0.00000 0.02063 0.02066 5.58697 R21 5.01601 -0.00153 0.00000 0.00490 0.00487 5.02087 R22 2.04302 0.00023 0.00000 0.00122 0.00122 2.04424 R23 2.05860 -0.00001 0.00000 -0.00015 -0.00015 2.05845 R24 2.92437 -0.00045 0.00000 -0.00073 -0.00085 2.92352 R25 2.04287 -0.00001 0.00000 0.00007 0.00007 2.04294 R26 2.04901 0.00000 0.00000 -0.00004 -0.00004 2.04897 R27 2.19508 0.00090 0.00000 0.00639 0.00638 2.20146 R28 2.74048 -0.00005 0.00000 0.00197 0.00273 2.74321 R29 1.98802 0.00081 0.00000 0.00122 0.00120 1.98922 A1 2.20190 -0.00003 0.00000 -0.00304 -0.00306 2.19884 A2 2.22253 0.00007 0.00000 0.00519 0.00518 2.22771 A3 1.85792 -0.00005 0.00000 -0.00218 -0.00215 1.85577 A4 2.05993 0.00010 0.00000 0.00149 0.00118 2.06111 A5 2.36478 0.00001 0.00000 -0.00163 -0.00193 2.36285 A6 1.85627 -0.00010 0.00000 0.00020 0.00080 1.85707 A7 1.93439 -0.00042 0.00000 -0.00138 -0.00149 1.93290 A8 2.06174 0.00009 0.00000 0.00116 0.00121 2.06295 A9 2.09800 -0.00001 0.00000 -0.00096 -0.00098 2.09702 A10 2.12151 -0.00007 0.00000 -0.00010 -0.00013 2.12138 A11 1.96420 -0.00036 0.00000 -0.00550 -0.00559 1.95862 A12 1.93349 0.00048 0.00000 0.00744 0.00757 1.94106 A13 1.64237 -0.00040 0.00000 -0.00579 -0.00591 1.63646 A14 1.07682 -0.00037 0.00000 -0.00566 -0.00576 1.07106 A15 1.93910 -0.00002 0.00000 0.00211 0.00208 1.94117 A16 1.91354 0.00029 0.00000 0.00267 0.00269 1.91623 A17 2.05406 -0.00007 0.00000 -0.00241 -0.00233 2.05173 A18 2.37219 0.00034 0.00000 -0.00347 -0.00341 2.36878 A19 2.06919 0.00001 0.00000 -0.00240 -0.00240 2.06678 A20 2.15035 0.00050 0.00000 0.00250 0.00259 2.15294 A21 1.59374 -0.00009 0.00000 0.00011 0.00030 1.59404 A22 1.94794 0.00011 0.00000 0.00081 0.00095 1.94889 A23 2.03965 -0.00031 0.00000 0.00022 0.00012 2.03977 A24 1.99929 -0.00057 0.00000 0.00139 0.00126 2.00055 A25 1.33626 -0.00002 0.00000 -0.00183 -0.00182 1.33444 A26 1.17069 -0.00010 0.00000 -0.00057 -0.00056 1.17013 A27 2.09475 -0.00021 0.00000 -0.00288 -0.00302 2.09173 A28 2.08821 0.00011 0.00000 0.00211 0.00219 2.09040 A29 2.09352 0.00013 0.00000 0.00117 0.00123 2.09475 A30 1.93053 -0.00008 0.00000 -0.00205 -0.00209 1.92844 A31 1.85072 0.00036 0.00000 0.00090 0.00093 1.85165 A32 1.98189 -0.00025 0.00000 0.00305 0.00306 1.98495 A33 1.84177 -0.00003 0.00000 0.00040 0.00040 1.84217 A34 1.93893 0.00014 0.00000 -0.00266 -0.00260 1.93633 A35 1.91253 -0.00012 0.00000 0.00038 0.00031 1.91284 A36 1.96319 -0.00010 0.00000 -0.00131 -0.00152 1.96168 A37 1.91770 0.00014 0.00000 -0.00184 -0.00175 1.91596 A38 1.87686 0.00003 0.00000 0.00265 0.00267 1.87952 A39 1.92165 0.00000 0.00000 -0.00123 -0.00115 1.92050 A40 1.90393 -0.00005 0.00000 0.00189 0.00193 1.90586 A41 1.87800 -0.00001 0.00000 0.00003 0.00000 1.87799 A42 2.06517 -0.00036 0.00000 0.00494 0.00477 2.06994 A43 1.75534 -0.00050 0.00000 -0.01149 -0.01172 1.74361 A44 1.82612 -0.00015 0.00000 -0.00168 -0.00148 1.82464 A45 1.73064 0.00051 0.00000 0.00806 0.00812 1.73876 A46 2.17272 0.00019 0.00000 -0.00184 -0.00182 2.17090 A47 3.58146 -0.00065 0.00000 -0.01317 -0.01320 3.56826 A48 1.91655 0.00012 0.00000 -0.00492 -0.00483 1.91172 A49 0.81985 -0.00056 0.00000 -0.00682 -0.00684 0.81301 A50 0.91092 -0.00032 0.00000 -0.00650 -0.00652 0.90440 A51 2.83382 -0.00043 0.00000 -0.02335 -0.02363 2.81019 A52 1.89630 0.00055 0.00000 0.00066 -0.00031 1.89599 A53 2.10740 -0.00045 0.00000 -0.00058 0.00021 2.10761 A54 1.40513 -0.00050 0.00000 -0.00463 -0.00500 1.40013 A55 0.99082 0.00042 0.00000 0.00964 0.00971 1.00053 A56 4.00370 0.00009 0.00000 0.00008 -0.00010 4.00360 A57 3.41475 -0.00074 0.00000 -0.03232 -0.03248 3.38227 A58 1.79593 -0.00063 0.00000 -0.01050 -0.01054 1.78539 A59 2.02290 -0.00038 0.00000 -0.00904 -0.00910 2.01380 D1 -2.93004 -0.00015 0.00000 0.00334 0.00319 -2.92686 D2 0.25297 0.00010 0.00000 0.00371 0.00380 0.25676 D3 0.36451 0.00012 0.00000 -0.01191 -0.01205 0.35245 D4 -1.49482 -0.00005 0.00000 -0.01616 -0.01613 -1.51095 D5 2.87181 -0.00017 0.00000 -0.01125 -0.01129 2.86051 D6 -2.81915 -0.00014 0.00000 -0.01254 -0.01294 -2.83209 D7 1.60471 -0.00031 0.00000 -0.01679 -0.01701 1.58770 D8 -0.31185 -0.00043 0.00000 -0.01188 -0.01218 -0.32402 D9 2.98474 0.00042 0.00000 0.00722 0.00715 2.99189 D10 -0.09645 0.00033 0.00000 0.00648 0.00659 -0.08986 D11 1.02488 0.00009 0.00000 0.05043 0.05020 1.07508 D12 3.10457 -0.00071 0.00000 -0.01533 -0.01533 3.08924 D13 -0.31018 0.00003 0.00000 0.01699 0.01715 -0.29303 D14 -2.19280 0.00021 0.00000 0.05155 0.05110 -2.14170 D15 -0.11311 -0.00059 0.00000 -0.01420 -0.01443 -0.12754 D16 2.75532 0.00015 0.00000 0.01812 0.01805 2.77337 D17 2.94994 -0.00019 0.00000 -0.00053 -0.00055 2.94940 D18 0.76724 -0.00027 0.00000 -0.00493 -0.00491 0.76233 D19 -1.35685 -0.00016 0.00000 -0.00177 -0.00179 -1.35864 D20 -1.53545 -0.00046 0.00000 0.00202 0.00205 -1.53339 D21 -0.25741 0.00001 0.00000 0.00114 0.00114 -0.25627 D22 -2.44011 -0.00007 0.00000 -0.00325 -0.00322 -2.44334 D23 1.71898 0.00005 0.00000 -0.00009 -0.00010 1.71888 D24 1.54039 -0.00026 0.00000 0.00369 0.00374 1.54413 D25 -0.14125 -0.00007 0.00000 -0.00085 -0.00084 -0.14209 D26 2.87606 0.00019 0.00000 0.00293 0.00300 2.87906 D27 3.06703 -0.00028 0.00000 -0.00252 -0.00252 3.06452 D28 -0.19885 -0.00001 0.00000 0.00127 0.00132 -0.19752 D29 -0.87297 0.00043 0.00000 0.01371 0.01379 -0.85918 D30 -3.02034 0.00041 0.00000 0.01756 0.01759 -3.00275 D31 1.22365 0.00033 0.00000 0.01702 0.01703 1.24068 D32 -3.06979 0.00056 0.00000 0.01373 0.01383 -3.05596 D33 1.06602 0.00053 0.00000 0.01757 0.01763 1.08365 D34 -0.97317 0.00045 0.00000 0.01703 0.01707 -0.95610 D35 0.98738 0.00022 0.00000 0.01002 0.01005 0.99743 D36 -1.15999 0.00019 0.00000 0.01386 0.01385 -1.14614 D37 3.08400 0.00011 0.00000 0.01333 0.01329 3.09729 D38 0.35398 0.00038 0.00000 0.01261 0.01263 0.36661 D39 -1.79339 0.00036 0.00000 0.01645 0.01643 -1.77696 D40 2.45061 0.00028 0.00000 0.01591 0.01586 2.46647 D41 -2.15793 -0.00001 0.00000 0.01347 0.01384 -2.14408 D42 -0.28449 -0.00041 0.00000 0.00648 0.00657 -0.27792 D43 1.75301 0.00054 0.00000 0.01180 0.01200 1.76501 D44 -0.13860 -0.00050 0.00000 0.00565 0.00587 -0.13273 D45 1.73484 -0.00091 0.00000 -0.00134 -0.00140 1.73344 D46 -2.51085 0.00004 0.00000 0.00398 0.00403 -2.50682 D47 2.09961 -0.00031 0.00000 0.00910 0.00936 2.10897 D48 -2.31014 -0.00071 0.00000 0.00211 0.00209 -2.30806 D49 -0.27265 0.00023 0.00000 0.00742 0.00752 -0.26513 D50 2.81802 -0.00055 0.00000 0.00627 0.00637 2.82439 D51 1.22401 -0.00074 0.00000 -0.00110 -0.00107 1.22294 D52 2.99663 -0.00049 0.00000 0.00110 0.00119 2.99782 D53 -0.02030 -0.00076 0.00000 -0.00276 -0.00273 -0.02303 D54 -0.38616 0.00041 0.00000 0.00267 0.00268 -0.38347 D55 2.88010 0.00014 0.00000 -0.00119 -0.00123 2.87887 D56 0.91871 0.00024 0.00000 0.00016 0.00029 0.91900 D57 -2.09821 -0.00002 0.00000 -0.00370 -0.00363 -2.10184 D58 0.94076 0.00047 0.00000 0.00305 0.00319 0.94395 D59 -2.07616 0.00021 0.00000 -0.00081 -0.00073 -2.07689 D60 2.41753 -0.00034 0.00000 0.00258 0.00267 2.42020 D61 -1.87715 -0.00023 0.00000 0.00255 0.00263 -1.87451 D62 0.22384 -0.00028 0.00000 0.00542 0.00547 0.22931 D63 -0.96147 0.00058 0.00000 0.00379 0.00381 -0.95766 D64 1.02704 0.00070 0.00000 0.00376 0.00378 1.03082 D65 3.12802 0.00065 0.00000 0.00663 0.00661 3.13463 D66 0.97528 -0.00006 0.00000 0.00452 0.00440 0.97968 D67 2.96379 0.00006 0.00000 0.00449 0.00437 2.96816 D68 -1.21841 0.00001 0.00000 0.00736 0.00720 -1.21121 D69 0.64429 -0.00027 0.00000 0.00266 0.00259 0.64688 D70 2.63280 -0.00015 0.00000 0.00263 0.00256 2.63535 D71 -1.54940 -0.00021 0.00000 0.00550 0.00539 -1.54401 D72 1.55534 -0.00073 0.00000 -0.05479 -0.05451 1.50083 D73 -0.59097 -0.00020 0.00000 0.00261 0.00256 -0.58841 D74 3.08257 -0.00058 0.00000 -0.00760 -0.00759 3.07498 D75 -0.58132 -0.00051 0.00000 -0.05255 -0.05233 -0.63365 D76 -2.72763 0.00002 0.00000 0.00485 0.00474 -2.72289 D77 0.94591 -0.00036 0.00000 -0.00536 -0.00540 0.94050 D78 -2.56540 -0.00019 0.00000 -0.05199 -0.05167 -2.61707 D79 1.57148 0.00034 0.00000 0.00541 0.00540 1.57688 D80 -1.03817 -0.00004 0.00000 -0.00480 -0.00474 -1.04291 D81 -0.06348 -0.00063 0.00000 -0.00819 -0.00819 -0.07166 D82 1.99893 -0.00013 0.00000 -0.00577 -0.00570 1.99323 D83 0.41650 -0.00025 0.00000 -0.01345 -0.01352 0.40297 D84 2.56165 -0.00014 0.00000 -0.01765 -0.01767 2.54398 D85 -1.66440 -0.00019 0.00000 -0.01720 -0.01720 -1.68160 D86 -1.77272 -0.00006 0.00000 -0.01094 -0.01100 -1.78372 D87 0.37244 0.00005 0.00000 -0.01513 -0.01515 0.35729 D88 2.42957 0.00000 0.00000 -0.01469 -0.01468 2.41489 D89 2.48219 -0.00004 0.00000 -0.01010 -0.01016 2.47203 D90 -1.65584 0.00007 0.00000 -0.01429 -0.01431 -1.67015 D91 0.40129 0.00003 0.00000 -0.01385 -0.01384 0.38745 D92 2.11647 -0.00037 0.00000 0.00433 0.00404 2.12051 D93 1.61430 0.00008 0.00000 0.00627 0.00598 1.62028 D94 0.25492 0.00074 0.00000 0.01666 0.01692 0.27184 D95 3.12496 0.00021 0.00000 -0.01422 -0.01439 3.11057 D96 2.71124 0.00015 0.00000 0.02061 0.02089 2.73213 D97 -0.70191 -0.00037 0.00000 -0.01027 -0.01042 -0.71232 D98 3.10460 0.00033 0.00000 -0.01483 -0.01492 3.08968 D99 2.92482 0.00017 0.00000 -0.01448 -0.01454 2.91028 D100 2.33948 0.00069 0.00000 0.02063 0.02024 2.35972 D101 2.02186 0.00113 0.00000 0.02386 0.02347 2.04533 D102 -1.18461 0.00025 0.00000 -0.00100 -0.00095 -1.18556 D103 -1.46418 -0.00003 0.00000 -0.00141 -0.00136 -1.46554 D104 -1.42887 0.00065 0.00000 0.00175 0.00181 -1.42707 D105 -1.70845 0.00036 0.00000 0.00134 0.00140 -1.70704 D106 2.78173 -0.00041 0.00000 -0.02829 -0.02845 2.75328 D107 2.47858 -0.00054 0.00000 -0.02466 -0.02486 2.45373 Item Value Threshold Converged? Maximum Force 0.002923 0.000450 NO RMS Force 0.000473 0.000300 NO Maximum Displacement 0.040398 0.001800 NO RMS Displacement 0.008391 0.001200 NO Predicted change in Energy=-2.521556D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.649066 1.473306 -0.554832 2 8 0 0.879971 5.684226 -0.930991 3 6 0 0.920148 4.490669 -0.876743 4 6 0 0.225146 2.289956 -0.618986 5 8 0 -0.130361 3.651423 -1.034459 6 6 0 4.270400 3.855440 -1.260023 7 6 0 3.398688 4.228357 -0.079971 8 6 0 4.490937 1.672525 -0.333563 9 6 0 4.707601 2.544103 -1.362856 10 1 0 4.486708 4.580398 -2.020471 11 1 0 5.113390 2.189686 -2.288947 12 1 0 4.716134 0.634449 -0.487292 13 1 0 3.271258 5.295679 0.011959 14 6 0 4.242603 2.110533 1.079999 15 1 0 3.460563 1.513476 1.529618 16 1 0 5.148907 1.869881 1.634292 17 6 0 3.934810 3.620282 1.218984 18 1 0 3.225259 3.781579 2.018515 19 1 0 4.846126 4.147572 1.478039 20 6 0 2.145857 3.609952 -0.681966 21 1 0 2.493787 3.503276 -1.788627 22 6 0 1.608302 2.315277 -0.304963 23 1 0 2.032697 1.579593 0.316913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.495698 0.000000 3 C 3.416218 1.195464 0.000000 4 C 1.198032 3.470910 2.322198 0.000000 5 O 2.289823 2.272393 1.353802 1.467172 0.000000 6 C 5.511171 3.866229 3.431415 4.384717 4.411258 7 C 4.919361 3.031126 2.616641 3.757566 3.701092 8 C 5.148619 5.430446 4.581214 4.319683 5.075794 9 C 5.522082 4.969671 4.286050 4.550861 4.973920 10 H 6.178859 3.926061 3.746534 5.036983 4.811709 11 H 6.060219 5.654882 4.987196 5.166600 5.586353 12 H 5.430803 6.357143 5.425091 4.788217 5.734983 13 H 5.504610 2.599688 2.639233 4.325652 3.920406 14 C 5.196841 5.303080 4.531290 4.365627 5.095889 15 H 4.608210 5.487186 4.594340 3.960725 4.903064 16 H 6.210155 6.273255 5.572812 5.431128 6.177928 17 C 5.363567 4.267821 3.773305 4.348506 4.648074 18 H 5.192363 4.221377 3.768138 4.264039 4.538477 19 H 6.440606 4.888263 4.590862 5.403860 5.596805 20 C 3.520371 2.442764 1.521830 2.331413 2.303723 21 H 3.939613 2.845433 2.069498 2.826117 2.734387 22 C 2.422202 3.503169 2.352194 1.418581 2.310930 23 H 2.821894 4.442303 3.337206 2.155867 3.285955 6 7 8 9 10 6 C 0.000000 7 C 1.513761 0.000000 8 C 2.381614 2.790985 0.000000 9 C 1.386119 2.489128 1.366029 0.000000 10 H 1.072677 2.252391 3.361756 2.151221 0.000000 11 H 2.131679 3.460630 2.116230 1.071411 2.486024 12 H 3.342241 3.849383 1.073288 2.100824 4.239550 13 H 2.165759 1.078826 3.838522 3.394756 2.473807 14 C 2.919105 2.557910 1.500559 2.524232 3.971491 15 H 3.731317 3.156768 2.135043 3.314166 4.802303 16 H 3.618187 3.400643 2.084305 3.103582 4.598120 17 C 2.512647 1.531165 2.552144 2.901941 3.423520 18 H 3.441886 2.152517 3.403281 3.893886 4.306132 19 H 2.813145 2.128144 3.087704 3.265116 3.543458 20 C 2.215423 1.521318 3.061765 2.856952 2.865824 21 H 1.886742 2.064968 3.075300 2.449952 2.277208 22 C 3.220405 2.629825 2.953563 3.282857 4.044621 23 H 3.559989 3.006559 2.544543 3.302577 4.526629 11 12 13 14 15 11 H 0.000000 12 H 2.412992 0.000000 13 H 4.281917 4.905505 0.000000 14 C 3.480565 2.204418 3.497052 0.000000 15 H 4.215511 2.533194 4.079728 1.081767 0.000000 16 H 3.936412 2.492930 4.230085 1.089285 1.728723 17 C 3.967523 3.526619 2.168909 1.547060 2.181750 18 H 4.965218 4.290245 2.514136 2.169838 2.332098 19 H 4.253814 4.027587 2.438801 2.161528 2.976727 20 C 3.661393 3.936729 2.142367 3.122357 3.318850 21 H 2.972904 3.855186 2.656931 3.636908 3.988070 22 C 4.029591 3.537944 3.427632 2.983217 2.727535 23 H 4.080857 2.956498 3.928909 2.397474 1.874521 16 17 18 19 20 16 H 0.000000 17 C 2.170350 0.000000 18 H 2.739095 1.081077 0.000000 19 H 2.303035 1.084270 1.747362 0.000000 20 C 4.172673 2.610377 2.913273 3.499444 0.000000 21 H 4.629688 3.337059 3.886751 4.076729 1.164961 22 C 4.061400 3.072148 3.187968 4.125519 1.451647 23 H 3.395662 2.931924 3.027606 3.982225 2.265595 21 22 23 21 H 0.000000 22 C 2.096827 0.000000 23 H 2.889023 1.052650 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.720192 2.111888 0.045328 2 8 0 -1.822330 -2.285857 -0.209588 3 6 0 -1.623199 -1.122792 -0.017855 4 6 0 -1.980197 1.170072 0.071205 5 8 0 -2.570807 -0.170649 0.150196 6 6 0 1.663846 -1.098143 0.966696 7 6 0 0.968552 -1.115218 -0.377829 8 6 0 2.314254 1.152298 0.537078 9 6 0 2.238630 0.089391 1.391798 10 1 0 1.652692 -1.970970 1.590140 11 1 0 2.520176 0.206396 2.418912 12 1 0 2.638690 2.098513 0.926135 13 1 0 0.725291 -2.116098 -0.698655 14 6 0 2.259988 1.015630 -0.956259 15 1 0 1.648767 1.797815 -1.386159 16 1 0 3.271254 1.205548 -1.313771 17 6 0 1.792833 -0.378574 -1.437255 18 1 0 1.217080 -0.282731 -2.347228 19 1 0 2.661266 -0.987863 -1.661379 20 6 0 -0.281121 -0.424557 0.147254 21 1 0 -0.118460 -0.571156 1.291450 22 6 0 -0.578027 0.984351 -0.037414 23 1 0 0.036525 1.742727 -0.431449 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3204551 0.6584613 0.5323372 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 794.1300219498 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 4.26D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\final project\Dielsalder_react_prod_ENDO_Qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001006 0.001253 0.000558 Ang= 0.19 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.530163757 A.U. after 14 cycles NFock= 14 Conv=0.52D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000204648 -0.000067234 -0.000402251 2 8 0.000368941 0.000088527 -0.000141943 3 6 -0.001700274 -0.001718422 0.001554391 4 6 0.000879888 0.000532070 -0.002087006 5 8 0.001657154 0.001238525 0.000072456 6 6 -0.000536038 -0.000818364 -0.000274310 7 6 0.001482275 -0.000569165 -0.000978806 8 6 0.004244851 0.003100920 -0.000289094 9 6 -0.001097111 -0.000679853 -0.000297223 10 1 -0.000027789 0.000067128 0.000077682 11 1 0.000072484 0.000136405 0.000042249 12 1 -0.002021891 -0.000824258 0.000556764 13 1 0.000577706 0.001373581 -0.001204774 14 6 -0.000167441 -0.000698856 0.000434341 15 1 0.000313361 -0.000069796 -0.000126815 16 1 -0.000044410 0.000211526 0.000055952 17 6 -0.000737536 -0.000076153 0.000454256 18 1 -0.000225688 -0.000586668 -0.000133143 19 1 -0.000322238 0.000297807 0.000191774 20 6 -0.000517696 -0.004088705 -0.000718232 21 1 -0.000789693 0.002312901 0.000058744 22 6 -0.001205319 0.002304360 0.003408091 23 1 -0.000408183 -0.001466276 -0.000253104 ------------------------------------------------------------------- Cartesian Forces: Max 0.004244851 RMS 0.001248823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002076465 RMS 0.000360698 Search for a saddle point. Step number 85 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 84 85 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.01420 -0.00011 0.00329 0.00924 0.01169 Eigenvalues --- 0.01396 0.01499 0.01761 0.01955 0.02161 Eigenvalues --- 0.02431 0.02842 0.02942 0.03236 0.03509 Eigenvalues --- 0.03666 0.03989 0.04017 0.04199 0.04389 Eigenvalues --- 0.04442 0.04909 0.05119 0.06100 0.06711 Eigenvalues --- 0.06869 0.07763 0.08082 0.08128 0.08954 Eigenvalues --- 0.10894 0.12119 0.12551 0.12691 0.13362 Eigenvalues --- 0.14080 0.14476 0.16163 0.17161 0.18906 Eigenvalues --- 0.21898 0.22697 0.23747 0.24746 0.25466 Eigenvalues --- 0.26550 0.27479 0.28197 0.28883 0.29380 Eigenvalues --- 0.29710 0.30048 0.30691 0.31119 0.33621 Eigenvalues --- 0.34789 0.35003 0.35645 0.35709 0.45702 Eigenvalues --- 0.55191 0.85616 0.869621000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R17 D13 D16 A57 D81 1 0.36187 0.27344 0.27240 -0.22661 -0.21685 D74 A59 A58 D82 D77 1 -0.20357 0.19825 0.16595 -0.15770 -0.15129 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00049 0.00384 0.00013 -0.01420 2 R2 -0.00056 0.00531 -0.00153 -0.00011 3 R3 0.00104 -0.02483 -0.00054 0.00329 4 R4 0.00235 0.01189 0.00012 0.00924 5 R5 0.01120 0.03841 0.00036 0.01169 6 R6 -0.00129 -0.03056 -0.00022 0.01396 7 R7 0.00795 -0.01575 0.00025 0.01499 8 R8 -0.01380 0.01050 0.00007 0.01761 9 R9 -0.00053 0.00150 -0.00035 0.01955 10 R10 -0.03284 -0.01092 -0.00024 0.02161 11 R11 0.01130 0.00177 -0.00026 0.02431 12 R12 -0.09581 -0.01971 0.00023 0.02842 13 R13 -0.21745 0.03835 -0.00021 0.02942 14 R14 -0.02387 -0.03325 0.00031 0.03236 15 R15 0.00442 0.00508 -0.00026 0.03509 16 R16 -0.03968 -0.01203 -0.00080 0.03666 17 R17 -0.18487 0.36187 -0.00007 0.03989 18 R18 -0.14434 0.03510 0.00018 0.04017 19 R19 -0.00056 -0.00008 -0.00058 0.04199 20 R20 -0.18098 0.01512 0.00006 0.04389 21 R21 -0.11267 0.07787 -0.00057 0.04442 22 R22 -0.00096 0.00192 -0.00070 0.04909 23 R23 -0.00077 0.00317 -0.00035 0.05119 24 R24 -0.03440 0.01234 -0.00101 0.06100 25 R25 -0.00098 -0.00025 0.00154 0.06711 26 R26 -0.00090 0.00218 0.00086 0.06869 27 R27 0.03672 0.04986 -0.00049 0.07763 28 R28 0.02629 -0.00638 -0.00001 0.08082 29 R29 0.02322 0.09464 -0.00049 0.08128 30 A1 0.00203 0.01844 0.00045 0.08954 31 A2 -0.00361 -0.03112 0.00135 0.10894 32 A3 0.00239 0.01339 0.00003 0.12119 33 A4 0.00230 -0.00962 0.00048 0.12551 34 A5 0.00045 0.02919 0.00025 0.12691 35 A6 -0.00153 -0.01956 0.00026 0.13362 36 A7 0.00329 0.00246 -0.00044 0.14080 37 A8 -0.00168 0.00848 0.00086 0.14476 38 A9 0.00127 0.00092 0.00034 0.16163 39 A10 0.00032 -0.01037 0.00052 0.17161 40 A11 -0.01040 0.00912 0.00090 0.18906 41 A12 -0.01435 0.01131 0.00166 0.21898 42 A13 0.12837 -0.03094 0.00071 0.22697 43 A14 0.06868 -0.04749 0.00014 0.23747 44 A15 -0.00496 -0.01659 -0.00003 0.24746 45 A16 0.05628 0.00358 -0.00006 0.25466 46 A17 -0.13765 0.02361 -0.00010 0.26550 47 A18 -0.08420 -0.00831 0.00004 0.27479 48 A19 -0.01440 -0.02258 -0.00026 0.28197 49 A20 0.05362 0.03280 0.00007 0.28883 50 A21 0.12123 -0.05605 0.00112 0.29380 51 A22 0.14316 -0.08090 -0.00038 0.29710 52 A23 -0.03633 0.01582 0.00015 0.30048 53 A24 -0.03077 0.01508 -0.00011 0.30691 54 A25 -0.09777 -0.05246 -0.00029 0.31119 55 A26 -0.14198 0.00527 0.00035 0.33621 56 A27 -0.02725 0.01062 -0.00134 0.34789 57 A28 0.01141 -0.01363 -0.00035 0.35003 58 A29 0.01489 0.00075 -0.00022 0.35645 59 A30 0.02918 0.00010 -0.00021 0.35709 60 A31 -0.00997 0.00341 0.00131 0.45702 61 A32 -0.03079 -0.01780 -0.00137 0.55191 62 A33 -0.00545 0.00184 -0.00008 0.85616 63 A34 -0.00610 0.01208 -0.00049 0.86962 64 A35 0.02508 0.00139 0.000001000.00000 65 A36 0.00536 0.02110 0.000001000.00000 66 A37 -0.01962 -0.00245 0.000001000.00000 67 A38 0.01696 -0.00603 0.000001000.00000 68 A39 -0.00070 -0.01344 0.000001000.00000 69 A40 -0.00221 0.00406 0.000001000.00000 70 A41 0.00049 -0.00401 0.000001000.00000 71 A42 0.09068 -0.02507 0.000001000.00000 72 A43 -0.05279 0.02599 0.000001000.00000 73 A44 -0.00377 -0.01475 0.000001000.00000 74 A45 -0.10198 0.01279 0.000001000.00000 75 A46 0.02833 -0.01330 0.000001000.00000 76 A47 -0.05656 0.01124 0.000001000.00000 77 A48 -0.02590 0.04751 0.000001000.00000 78 A49 0.04194 -0.01992 0.000001000.00000 79 A50 0.03630 -0.03723 0.000001000.00000 80 A51 -0.12320 0.07394 0.000001000.00000 81 A52 0.00076 0.03621 0.000001000.00000 82 A53 0.03420 0.06472 0.000001000.00000 83 A54 0.00452 -0.06059 0.000001000.00000 84 A55 0.01744 -0.14610 0.000001000.00000 85 A56 0.03496 0.10093 0.000001000.00000 86 A57 -0.04785 -0.22661 0.000001000.00000 87 A58 -0.03708 0.16595 0.000001000.00000 88 A59 -0.04201 0.19825 0.000001000.00000 89 D1 0.02231 -0.00053 0.000001000.00000 90 D2 0.00300 -0.01714 0.000001000.00000 91 D3 -0.16531 0.10000 0.000001000.00000 92 D4 -0.04249 0.07730 0.000001000.00000 93 D5 -0.01659 0.02979 0.000001000.00000 94 D6 -0.14540 0.11858 0.000001000.00000 95 D7 -0.02258 0.09588 0.000001000.00000 96 D8 0.00332 0.04837 0.000001000.00000 97 D9 0.01113 -0.01697 0.000001000.00000 98 D10 -0.00577 -0.01823 0.000001000.00000 99 D11 0.18389 0.00926 0.000001000.00000 100 D12 -0.01357 0.04682 0.000001000.00000 101 D13 0.03428 0.27344 0.000001000.00000 102 D14 0.20519 0.00822 0.000001000.00000 103 D15 0.00773 0.04579 0.000001000.00000 104 D16 0.05558 0.27240 0.000001000.00000 105 D17 -0.02480 -0.07135 0.000001000.00000 106 D18 0.00086 -0.06513 0.000001000.00000 107 D19 0.09565 -0.07976 0.000001000.00000 108 D20 0.08890 -0.04964 0.000001000.00000 109 D21 -0.02622 -0.08861 0.000001000.00000 110 D22 -0.00056 -0.08238 0.000001000.00000 111 D23 0.09423 -0.09701 0.000001000.00000 112 D24 0.08748 -0.06689 0.000001000.00000 113 D25 -0.00226 -0.00484 0.000001000.00000 114 D26 -0.01033 -0.02615 0.000001000.00000 115 D27 -0.00085 0.01223 0.000001000.00000 116 D28 -0.00892 -0.00909 0.000001000.00000 117 D29 -0.03104 0.04155 0.000001000.00000 118 D30 -0.01969 0.04596 0.000001000.00000 119 D31 -0.01926 0.05547 0.000001000.00000 120 D32 -0.00269 0.03359 0.000001000.00000 121 D33 0.00866 0.03799 0.000001000.00000 122 D34 0.00909 0.04751 0.000001000.00000 123 D35 0.04426 0.02324 0.000001000.00000 124 D36 0.05561 0.02764 0.000001000.00000 125 D37 0.05604 0.03716 0.000001000.00000 126 D38 0.05004 -0.01613 0.000001000.00000 127 D39 0.06140 -0.01172 0.000001000.00000 128 D40 0.06182 -0.00221 0.000001000.00000 129 D41 0.09904 0.02885 0.000001000.00000 130 D42 0.00399 0.05911 0.000001000.00000 131 D43 -0.07665 0.11599 0.000001000.00000 132 D44 0.15640 0.02639 0.000001000.00000 133 D45 0.06134 0.05664 0.000001000.00000 134 D46 -0.01930 0.11352 0.000001000.00000 135 D47 0.08264 0.02675 0.000001000.00000 136 D48 -0.01242 0.05700 0.000001000.00000 137 D49 -0.09305 0.11388 0.000001000.00000 138 D50 0.01967 0.05883 0.000001000.00000 139 D51 -0.07114 0.08528 0.000001000.00000 140 D52 -0.00861 -0.04790 0.000001000.00000 141 D53 -0.00027 -0.02553 0.000001000.00000 142 D54 0.00035 0.08349 0.000001000.00000 143 D55 0.00869 0.10586 0.000001000.00000 144 D56 -0.04412 -0.02290 0.000001000.00000 145 D57 -0.03579 -0.00053 0.000001000.00000 146 D58 -0.07702 0.05109 0.000001000.00000 147 D59 -0.06869 0.07346 0.000001000.00000 148 D60 -0.03031 -0.09306 0.000001000.00000 149 D61 -0.02800 -0.08903 0.000001000.00000 150 D62 -0.02190 -0.09555 0.000001000.00000 151 D63 -0.01893 0.03150 0.000001000.00000 152 D64 -0.01662 0.03553 0.000001000.00000 153 D65 -0.01052 0.02901 0.000001000.00000 154 D66 -0.09520 0.02381 0.000001000.00000 155 D67 -0.09288 0.02784 0.000001000.00000 156 D68 -0.08678 0.02132 0.000001000.00000 157 D69 -0.10791 0.01341 0.000001000.00000 158 D70 -0.10560 0.01744 0.000001000.00000 159 D71 -0.09950 0.01092 0.000001000.00000 160 D72 -0.14046 0.06436 0.000001000.00000 161 D73 0.02209 0.02999 0.000001000.00000 162 D74 0.09529 -0.20357 0.000001000.00000 163 D75 -0.18173 0.11664 0.000001000.00000 164 D76 -0.01918 0.08228 0.000001000.00000 165 D77 0.05403 -0.15129 0.000001000.00000 166 D78 -0.10501 0.12087 0.000001000.00000 167 D79 0.05755 0.08650 0.000001000.00000 168 D80 0.13075 -0.14706 0.000001000.00000 169 D81 0.09867 -0.21685 0.000001000.00000 170 D82 0.08820 -0.15770 0.000001000.00000 171 D83 0.04350 0.03058 0.000001000.00000 172 D84 0.02148 0.03241 0.000001000.00000 173 D85 0.02035 0.02207 0.000001000.00000 174 D86 0.03328 0.03455 0.000001000.00000 175 D87 0.01126 0.03638 0.000001000.00000 176 D88 0.01013 0.02604 0.000001000.00000 177 D89 0.02842 0.02440 0.000001000.00000 178 D90 0.00640 0.02623 0.000001000.00000 179 D91 0.00526 0.01589 0.000001000.00000 180 D92 0.04852 -0.01469 0.000001000.00000 181 D93 0.07723 -0.01350 0.000001000.00000 182 D94 -0.00667 -0.05764 0.000001000.00000 183 D95 -0.14760 0.01182 0.000001000.00000 184 D96 0.18186 -0.13884 0.000001000.00000 185 D97 0.04092 -0.06938 0.000001000.00000 186 D98 -0.17453 0.03627 0.000001000.00000 187 D99 -0.18433 0.03167 0.000001000.00000 188 D100 0.08384 -0.07168 0.000001000.00000 189 D101 0.09547 -0.07453 0.000001000.00000 190 D102 -0.04926 0.01522 0.000001000.00000 191 D103 -0.06196 0.00608 0.000001000.00000 192 D104 -0.03786 0.03392 0.000001000.00000 193 D105 -0.05055 0.02478 0.000001000.00000 194 D106 -0.15447 0.07179 0.000001000.00000 195 D107 -0.17552 0.07902 0.000001000.00000 RFO step: Lambda0=1.156845873D-06 Lambda=-1.72660179D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.901 Iteration 1 RMS(Cart)= 0.04265914 RMS(Int)= 0.02098323 Iteration 2 RMS(Cart)= 0.01262976 RMS(Int)= 0.00453491 Iteration 3 RMS(Cart)= 0.00044343 RMS(Int)= 0.00451516 Iteration 4 RMS(Cart)= 0.00000442 RMS(Int)= 0.00451516 Iteration 5 RMS(Cart)= 0.00000013 RMS(Int)= 0.00451516 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26395 -0.00013 0.00000 -0.00100 -0.00100 2.26295 R2 2.25910 0.00008 0.00000 0.00180 0.00180 2.26090 R3 2.55831 -0.00208 0.00000 -0.03068 -0.04126 2.51706 R4 2.87584 -0.00049 0.00000 -0.00815 -0.00969 2.86616 R5 2.77255 -0.00028 0.00000 0.00463 -0.00261 2.76994 R6 2.68073 -0.00065 0.00000 -0.00011 0.00640 2.68712 R7 2.86059 -0.00028 0.00000 -0.00038 -0.00236 2.85823 R8 2.61938 -0.00022 0.00000 0.00736 0.00106 2.62045 R9 2.02707 -0.00002 0.00000 -0.00042 -0.00042 2.02664 R10 2.03869 0.00116 0.00000 0.03003 0.02850 2.06718 R11 2.89348 0.00047 0.00000 0.00446 -0.00023 2.89325 R12 2.87487 0.00014 0.00000 -0.00358 -0.00451 2.87036 R13 3.90222 -0.00026 0.00000 -0.02905 -0.02863 3.87359 R14 2.58142 -0.00020 0.00000 -0.01466 -0.01930 2.56212 R15 2.02822 0.00046 0.00000 0.00315 0.00318 2.03140 R16 2.83565 -0.00003 0.00000 -0.00298 -0.00256 2.83309 R17 5.58143 0.00029 0.00000 0.08865 0.09192 5.67334 R18 4.80849 0.00050 0.00000 0.12652 0.13349 4.94198 R19 2.02467 -0.00005 0.00000 -0.00035 -0.00035 2.02433 R20 5.58697 -0.00031 0.00000 0.08350 0.08396 5.67093 R21 5.02087 -0.00005 0.00000 0.03776 0.03678 5.05766 R22 2.04424 -0.00024 0.00000 -0.00140 -0.00140 2.04284 R23 2.05845 -0.00006 0.00000 -0.00031 -0.00031 2.05814 R24 2.92352 -0.00004 0.00000 0.00446 -0.00037 2.92315 R25 2.04294 -0.00004 0.00000 0.00032 0.00032 2.04326 R26 2.04897 -0.00008 0.00000 -0.00236 -0.00236 2.04661 R27 2.20146 0.00016 0.00000 0.01318 0.01230 2.21375 R28 2.74321 -0.00152 0.00000 -0.00499 0.01360 2.75682 R29 1.98922 0.00069 0.00000 0.00064 -0.00019 1.98903 A1 2.19884 0.00021 0.00000 0.01150 0.01112 2.20996 A2 2.22771 -0.00057 0.00000 -0.00089 -0.00089 2.22682 A3 1.85577 0.00034 0.00000 -0.01144 -0.01155 1.84422 A4 2.06111 0.00014 0.00000 -0.00378 -0.01123 2.04988 A5 2.36285 0.00006 0.00000 0.00635 -0.00091 2.36194 A6 1.85707 -0.00020 0.00000 -0.00318 0.01123 1.86830 A7 1.93290 -0.00015 0.00000 0.00221 -0.00081 1.93209 A8 2.06295 -0.00014 0.00000 0.00430 0.00438 2.06733 A9 2.09702 -0.00004 0.00000 -0.00548 -0.00549 2.09153 A10 2.12138 0.00018 0.00000 0.00157 0.00151 2.12289 A11 1.95862 -0.00032 0.00000 0.00963 0.00786 1.96648 A12 1.94106 0.00017 0.00000 0.02573 0.02854 1.96960 A13 1.63646 -0.00001 0.00000 -0.01107 -0.01332 1.62314 A14 1.07106 -0.00005 0.00000 -0.02725 -0.02905 1.04202 A15 1.94117 0.00034 0.00000 -0.00455 -0.00657 1.93460 A16 1.91623 0.00005 0.00000 0.01057 0.01109 1.92732 A17 2.05173 -0.00032 0.00000 -0.02931 -0.02700 2.02473 A18 2.36878 0.00008 0.00000 -0.02897 -0.02647 2.34231 A19 2.06678 0.00019 0.00000 0.01476 0.01439 2.08118 A20 2.15294 0.00044 0.00000 0.01197 0.01460 2.16754 A21 1.59404 -0.00031 0.00000 -0.01480 -0.01079 1.58326 A22 1.94889 -0.00019 0.00000 -0.02027 -0.01686 1.93203 A23 2.03977 -0.00046 0.00000 -0.01867 -0.02191 2.01786 A24 2.00055 -0.00043 0.00000 -0.01103 -0.01496 1.98559 A25 1.33444 0.00012 0.00000 -0.00677 -0.00505 1.32939 A26 1.17013 0.00004 0.00000 0.00476 0.00582 1.17595 A27 2.09173 0.00010 0.00000 0.00097 -0.00222 2.08951 A28 2.09040 -0.00016 0.00000 -0.00690 -0.00499 2.08540 A29 2.09475 0.00007 0.00000 0.00548 0.00693 2.10168 A30 1.92844 0.00004 0.00000 -0.00251 -0.00329 1.92515 A31 1.85165 0.00023 0.00000 -0.00182 -0.00088 1.85077 A32 1.98495 -0.00042 0.00000 0.00739 0.00710 1.99204 A33 1.84217 -0.00009 0.00000 -0.00045 -0.00051 1.84166 A34 1.93633 0.00016 0.00000 -0.00284 -0.00120 1.93513 A35 1.91284 0.00010 0.00000 -0.00028 -0.00177 1.91108 A36 1.96168 0.00015 0.00000 0.00683 0.00272 1.96439 A37 1.91596 0.00000 0.00000 -0.01987 -0.01794 1.89802 A38 1.87952 -0.00006 0.00000 0.01283 0.01301 1.89254 A39 1.92050 -0.00015 0.00000 -0.01382 -0.01215 1.90836 A40 1.90586 0.00000 0.00000 0.01240 0.01284 1.91869 A41 1.87799 0.00006 0.00000 0.00233 0.00184 1.87983 A42 2.06994 -0.00016 0.00000 0.00775 0.00128 2.07122 A43 1.74361 -0.00009 0.00000 -0.00700 -0.01111 1.73250 A44 1.82464 -0.00027 0.00000 -0.00030 0.00430 1.82894 A45 1.73876 -0.00030 0.00000 -0.02197 -0.02068 1.71808 A46 2.17090 0.00037 0.00000 0.01483 0.01689 2.18779 A47 3.56826 -0.00036 0.00000 -0.00730 -0.00682 3.56144 A48 1.91172 0.00041 0.00000 -0.00527 -0.00453 1.90719 A49 0.81301 0.00017 0.00000 0.01049 0.00969 0.82270 A50 0.90440 0.00053 0.00000 0.00111 0.00090 0.90529 A51 2.81019 -0.00029 0.00000 -0.10947 -0.11707 2.69311 A52 1.89599 0.00006 0.00000 -0.02211 -0.04632 1.84967 A53 2.10761 -0.00017 0.00000 0.04000 0.05946 2.16707 A54 1.40013 -0.00008 0.00000 -0.01961 -0.02824 1.37188 A55 1.00053 0.00019 0.00000 0.02241 0.02424 1.02477 A56 4.00360 -0.00012 0.00000 0.01789 0.01314 4.01674 A57 3.38227 -0.00052 0.00000 -0.15448 -0.15635 3.22592 A58 1.78539 -0.00033 0.00000 -0.01810 -0.01969 1.76570 A59 2.01380 -0.00015 0.00000 -0.00704 -0.00898 2.00482 D1 -2.92686 -0.00032 0.00000 0.02163 0.01780 -2.90906 D2 0.25676 0.00023 0.00000 0.04185 0.04275 0.29951 D3 0.35245 -0.00017 0.00000 -0.10654 -0.10964 0.24281 D4 -1.51095 0.00030 0.00000 -0.07871 -0.07869 -1.58964 D5 2.86051 -0.00011 0.00000 -0.07344 -0.07416 2.78635 D6 -2.83209 -0.00070 0.00000 -0.12680 -0.13454 -2.96662 D7 1.58770 -0.00023 0.00000 -0.09898 -0.10358 1.48411 D8 -0.32402 -0.00064 0.00000 -0.09371 -0.09906 -0.42308 D9 2.99189 0.00016 0.00000 0.01664 0.01526 3.00715 D10 -0.08986 0.00022 0.00000 0.02475 0.02669 -0.06317 D11 1.07508 0.00005 0.00000 0.26217 0.25172 1.32680 D12 3.08924 -0.00057 0.00000 -0.07382 -0.07033 3.01891 D13 -0.29303 -0.00005 0.00000 0.08065 0.08602 -0.20701 D14 -2.14170 -0.00003 0.00000 0.25134 0.23690 -1.90480 D15 -0.12754 -0.00064 0.00000 -0.08465 -0.08514 -0.21268 D16 2.77337 -0.00012 0.00000 0.06982 0.07121 2.84458 D17 2.94940 0.00001 0.00000 -0.02289 -0.02343 2.92597 D18 0.76233 -0.00032 0.00000 -0.04419 -0.04378 0.71854 D19 -1.35864 -0.00001 0.00000 -0.01404 -0.01556 -1.37420 D20 -1.53339 -0.00034 0.00000 -0.00030 -0.00050 -1.53390 D21 -0.25627 0.00013 0.00000 -0.01609 -0.01599 -0.27226 D22 -2.44334 -0.00020 0.00000 -0.03739 -0.03634 -2.47968 D23 1.71888 0.00011 0.00000 -0.00724 -0.00812 1.71076 D24 1.54413 -0.00022 0.00000 0.00650 0.00694 1.55107 D25 -0.14209 -0.00002 0.00000 0.00082 0.00103 -0.14106 D26 2.87906 0.00003 0.00000 -0.00299 -0.00111 2.87794 D27 3.06452 -0.00014 0.00000 -0.00581 -0.00629 3.05823 D28 -0.19752 -0.00009 0.00000 -0.00962 -0.00843 -0.20595 D29 -0.85918 0.00017 0.00000 0.07139 0.07265 -0.78653 D30 -3.00275 0.00026 0.00000 0.09877 0.09898 -2.90377 D31 1.24068 0.00023 0.00000 0.09947 0.09928 1.33996 D32 -3.05596 0.00021 0.00000 0.04264 0.04510 -3.01086 D33 1.08365 0.00030 0.00000 0.07001 0.07144 1.15509 D34 -0.95610 0.00027 0.00000 0.07072 0.07174 -0.88436 D35 0.99743 0.00009 0.00000 0.05803 0.05895 1.05638 D36 -1.14614 0.00018 0.00000 0.08541 0.08528 -1.06086 D37 3.09729 0.00015 0.00000 0.08611 0.08558 -3.10031 D38 0.36661 0.00026 0.00000 0.05552 0.05600 0.42261 D39 -1.77696 0.00035 0.00000 0.08289 0.08233 -1.69463 D40 2.46647 0.00032 0.00000 0.08360 0.08263 2.54910 D41 -2.14408 -0.00012 0.00000 0.05066 0.05806 -2.08602 D42 -0.27792 -0.00047 0.00000 0.03134 0.03260 -0.24532 D43 1.76501 0.00011 0.00000 0.01705 0.02133 1.78634 D44 -0.13273 -0.00046 0.00000 0.05897 0.06352 -0.06921 D45 1.73344 -0.00081 0.00000 0.03965 0.03805 1.77149 D46 -2.50682 -0.00023 0.00000 0.02537 0.02678 -2.48004 D47 2.10897 -0.00020 0.00000 0.03694 0.04140 2.15037 D48 -2.30806 -0.00055 0.00000 0.01761 0.01594 -2.29211 D49 -0.26513 0.00002 0.00000 0.00333 0.00467 -0.26046 D50 2.82439 -0.00055 0.00000 0.03094 0.03247 2.85686 D51 1.22294 -0.00071 0.00000 0.00437 0.00399 1.22693 D52 2.99782 -0.00060 0.00000 -0.01751 -0.01573 2.98209 D53 -0.02303 -0.00063 0.00000 -0.01283 -0.01273 -0.03576 D54 -0.38347 0.00019 0.00000 0.02013 0.02035 -0.36313 D55 2.87887 0.00016 0.00000 0.02481 0.02335 2.90222 D56 0.91900 0.00005 0.00000 0.00007 0.00427 0.92328 D57 -2.10184 0.00001 0.00000 0.00475 0.00727 -2.09457 D58 0.94395 0.00024 0.00000 0.01714 0.02089 0.96484 D59 -2.07689 0.00021 0.00000 0.02182 0.02389 -2.05301 D60 2.42020 -0.00032 0.00000 0.00861 0.01071 2.43090 D61 -1.87451 -0.00028 0.00000 0.00590 0.00806 -1.86645 D62 0.22931 -0.00025 0.00000 0.00871 0.00949 0.23880 D63 -0.95766 0.00054 0.00000 0.04988 0.05002 -0.90764 D64 1.03082 0.00058 0.00000 0.04717 0.04738 1.07819 D65 3.13463 0.00061 0.00000 0.04999 0.04881 -3.09974 D66 0.97968 0.00013 0.00000 0.03563 0.03276 1.01245 D67 2.96816 0.00017 0.00000 0.03292 0.03012 2.99828 D68 -1.21121 0.00021 0.00000 0.03573 0.03155 -1.17966 D69 0.64688 0.00002 0.00000 0.03438 0.03248 0.67935 D70 2.63535 0.00006 0.00000 0.03168 0.02983 2.66518 D71 -1.54401 0.00010 0.00000 0.03449 0.03126 -1.51275 D72 1.50083 -0.00069 0.00000 -0.30668 -0.29869 1.20213 D73 -0.58841 -0.00019 0.00000 -0.00800 -0.01100 -0.59941 D74 3.07498 -0.00049 0.00000 -0.04697 -0.04663 3.02835 D75 -0.63365 -0.00059 0.00000 -0.31184 -0.30462 -0.93827 D76 -2.72289 -0.00009 0.00000 -0.01316 -0.01692 -2.73981 D77 0.94050 -0.00039 0.00000 -0.05212 -0.05255 0.88795 D78 -2.61707 -0.00016 0.00000 -0.28928 -0.27972 -2.89678 D79 1.57688 0.00034 0.00000 0.00940 0.00798 1.58486 D80 -1.04291 0.00004 0.00000 -0.02957 -0.02765 -1.07056 D81 -0.07166 -0.00052 0.00000 -0.04999 -0.04942 -0.12108 D82 1.99323 0.00003 0.00000 -0.03024 -0.02757 1.96566 D83 0.40297 -0.00005 0.00000 -0.05425 -0.05583 0.34714 D84 2.54398 -0.00006 0.00000 -0.08506 -0.08551 2.45847 D85 -1.68160 -0.00007 0.00000 -0.08294 -0.08285 -1.76445 D86 -1.78372 0.00009 0.00000 -0.05435 -0.05597 -1.83970 D87 0.35729 0.00009 0.00000 -0.08517 -0.08565 0.27163 D88 2.41489 0.00007 0.00000 -0.08304 -0.08299 2.33190 D89 2.47203 0.00004 0.00000 -0.05198 -0.05359 2.41843 D90 -1.67015 0.00003 0.00000 -0.08280 -0.08327 -1.75342 D91 0.38745 0.00002 0.00000 -0.08067 -0.08061 0.30684 D92 2.12051 -0.00029 0.00000 -0.00070 -0.00794 2.11257 D93 1.62028 -0.00044 0.00000 0.00147 -0.00512 1.61516 D94 0.27184 0.00067 0.00000 0.10808 0.10869 0.38053 D95 3.11057 0.00031 0.00000 -0.04224 -0.04301 3.06757 D96 2.73213 0.00046 0.00000 0.13982 0.13940 2.87152 D97 -0.71232 0.00010 0.00000 -0.01051 -0.01231 -0.72463 D98 3.08968 0.00037 0.00000 -0.03910 -0.03855 3.05113 D99 2.91028 0.00027 0.00000 -0.03144 -0.03004 2.88024 D100 2.35972 0.00046 0.00000 0.08694 0.07264 2.43236 D101 2.04533 0.00025 0.00000 0.08258 0.06901 2.11434 D102 -1.18556 0.00026 0.00000 -0.00338 -0.00161 -1.18717 D103 -1.46554 0.00013 0.00000 0.00063 0.00265 -1.46288 D104 -1.42707 0.00013 0.00000 -0.00713 -0.00497 -1.43204 D105 -1.70704 0.00001 0.00000 -0.00312 -0.00071 -1.70775 D106 2.75328 -0.00030 0.00000 -0.13953 -0.14341 2.60987 D107 2.45373 -0.00034 0.00000 -0.12418 -0.12799 2.32574 Item Value Threshold Converged? Maximum Force 0.002076 0.000450 NO RMS Force 0.000361 0.000300 NO Maximum Displacement 0.350239 0.001800 NO RMS Displacement 0.050805 0.001200 NO Predicted change in Energy=-1.371769D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.637861 1.495317 -0.740171 2 8 0 0.904559 5.693560 -0.883318 3 6 0 0.933907 4.497741 -0.859579 4 6 0 0.239862 2.308469 -0.691237 5 8 0 -0.078141 3.672731 -1.122747 6 6 0 4.223476 3.832808 -1.282443 7 6 0 3.408763 4.229347 -0.071374 8 6 0 4.506323 1.678481 -0.331582 9 6 0 4.665721 2.522227 -1.380828 10 1 0 4.400839 4.546391 -2.063145 11 1 0 5.025825 2.156460 -2.321077 12 1 0 4.713773 0.631942 -0.463067 13 1 0 3.293078 5.313058 0.022540 14 6 0 4.297138 2.124883 1.084251 15 1 0 3.554246 1.505451 1.566981 16 1 0 5.231079 1.919665 1.605621 17 6 0 3.943551 3.623806 1.229169 18 1 0 3.195666 3.742309 2.000996 19 1 0 4.820608 4.182475 1.531810 20 6 0 2.138027 3.606383 -0.623005 21 1 0 2.485541 3.460521 -1.732192 22 6 0 1.577180 2.325117 -0.208238 23 1 0 1.996705 1.572497 0.396266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.474908 0.000000 3 C 3.391057 1.196415 0.000000 4 C 1.197501 3.455077 2.302814 0.000000 5 O 2.280523 2.259818 1.331969 1.465789 0.000000 6 C 5.421303 3.825821 3.382634 4.306079 4.307556 7 C 4.929237 3.012343 2.611171 3.757118 3.684251 8 C 5.163635 5.421990 4.581393 4.327693 5.061648 9 C 5.439942 4.944816 4.254502 4.484357 4.888199 10 H 6.037203 3.864190 3.670226 4.919773 4.659280 11 H 5.917239 5.618101 4.935723 5.058154 5.457613 12 H 5.427908 6.348755 5.421163 4.783167 5.713493 13 H 5.532555 2.582708 2.647369 4.342714 3.920137 14 C 5.298970 5.302488 4.551951 4.432556 5.139040 15 H 4.785061 5.528568 4.659202 4.090175 5.012581 16 H 6.334608 6.257465 5.584744 5.508082 6.221337 17 C 5.422002 4.240513 3.766243 4.374401 4.659174 18 H 5.221005 4.168431 3.724126 4.247445 4.525529 19 H 6.494429 4.842691 4.574339 5.425594 5.595020 20 C 3.489396 2.438343 1.516704 2.300493 2.272783 21 H 3.821227 2.864709 2.060303 2.730180 2.643657 22 C 2.424443 3.500652 2.357614 1.421965 2.322170 23 H 2.870259 4.451211 3.356150 2.193358 3.320146 6 7 8 9 10 6 C 0.000000 7 C 1.512511 0.000000 8 C 2.371764 2.789133 0.000000 9 C 1.386680 2.491761 1.355814 0.000000 10 H 1.072453 2.247640 3.351768 2.152431 0.000000 11 H 2.129006 3.460190 2.111027 1.071228 2.483729 12 H 3.340256 3.846790 1.074973 2.101849 4.240411 13 H 2.181688 1.093907 3.848054 3.412085 2.482941 14 C 2.919533 2.559970 1.499205 2.523955 3.972475 15 H 3.739476 3.181978 2.130947 3.310406 4.810599 16 H 3.607810 3.386411 2.082353 3.098642 4.587901 17 C 2.535791 1.531042 2.556745 2.923540 3.449581 18 H 3.441737 2.139470 3.379072 3.884120 4.314653 19 H 2.898077 2.136750 3.137035 3.356169 3.637629 20 C 2.198914 1.518931 3.067663 2.852880 2.842172 21 H 1.833382 2.049817 3.036599 2.399382 2.226435 22 C 3.229541 2.645661 3.002205 3.309518 4.043241 23 H 3.589649 3.044905 2.615182 3.344203 4.546715 11 12 13 14 15 11 H 0.000000 12 H 2.423578 0.000000 13 H 4.296401 4.915998 0.000000 14 C 3.482562 2.190126 3.507111 0.000000 15 H 4.207892 2.495720 4.117205 1.081025 0.000000 16 H 3.939182 2.491045 4.216291 1.089122 1.727668 17 C 3.991073 3.522521 2.175463 1.546866 2.180162 18 H 4.954262 4.248604 2.528048 2.160956 2.306617 19 H 4.357934 4.073970 2.426821 2.169796 2.961650 20 C 3.650356 3.937936 2.159540 3.125912 3.348974 21 H 2.915545 3.817925 2.676396 3.605297 3.981077 22 C 4.047924 3.573513 3.453312 3.018078 2.780655 23 H 4.111025 3.000925 3.976437 2.463827 1.949616 16 17 18 19 20 16 H 0.000000 17 C 2.168765 0.000000 18 H 2.760663 1.081246 0.000000 19 H 2.300922 1.083020 1.747661 0.000000 20 C 4.168784 2.586652 2.832394 3.488746 0.000000 21 H 4.588377 3.304862 3.810560 4.077679 1.171468 22 C 4.099445 3.058177 3.083609 4.122787 1.458844 23 H 3.470481 2.948187 2.953092 4.009473 2.279381 21 22 23 21 H 0.000000 22 C 2.106348 0.000000 23 H 2.886854 1.052551 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.727673 2.099209 0.045816 2 8 0 -1.813684 -2.274762 -0.194603 3 6 0 -1.621976 -1.105681 -0.027552 4 6 0 -1.973085 1.169578 0.026013 5 8 0 -2.547480 -0.170285 0.178892 6 6 0 1.579518 -1.032226 1.062057 7 6 0 0.972646 -1.136781 -0.319415 8 6 0 2.326260 1.152746 0.520264 9 6 0 2.163689 0.167943 1.437851 10 1 0 1.504276 -1.858321 1.741807 11 1 0 2.377840 0.349181 2.471689 12 1 0 2.640808 2.127588 0.846314 13 1 0 0.734967 -2.167403 -0.598626 14 6 0 2.341235 0.928988 -0.962073 15 1 0 1.796137 1.715076 -1.465608 16 1 0 3.378025 1.047469 -1.273865 17 6 0 1.827353 -0.463774 -1.396739 18 1 0 1.236211 -0.362599 -2.296409 19 1 0 2.664742 -1.111903 -1.623980 20 6 0 -0.287509 -0.394672 0.090996 21 1 0 -0.147846 -0.448196 1.252877 22 6 0 -0.581300 1.001743 -0.212215 23 1 0 0.044540 1.748619 -0.610163 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3267933 0.6582247 0.5362154 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 795.4344129333 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 4.05D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\final project\Dielsalder_react_prod_ENDO_Qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999815 0.017737 0.007003 0.002528 Ang= 2.20 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.529272255 A.U. after 16 cycles NFock= 16 Conv=0.80D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000713268 -0.001160309 -0.000989713 2 8 0.000002310 0.000056845 0.000410084 3 6 0.012199552 0.009386830 -0.000418076 4 6 -0.005318224 -0.008159792 0.006349460 5 8 -0.010936905 -0.008459770 -0.001287883 6 6 -0.003578625 0.004464235 0.000615969 7 6 -0.000328719 0.007850413 0.005054914 8 6 0.001843938 -0.004922710 0.003810522 9 6 0.001623647 -0.001827815 -0.002973233 10 1 0.000237041 0.000253748 0.000084488 11 1 -0.000021927 -0.000433269 0.000053833 12 1 -0.000309198 0.000861770 -0.001160859 13 1 0.000742569 -0.009378761 -0.003288931 14 6 0.000906089 0.000966881 0.000716316 15 1 -0.000592976 -0.000605531 -0.000236682 16 1 -0.000069973 -0.000038363 0.000206742 17 6 -0.001533122 0.000588474 0.000379498 18 1 0.000517184 0.000678635 0.000359010 19 1 0.000582232 -0.000257610 -0.000283307 20 6 0.004377754 -0.004825709 0.005805535 21 1 -0.000548656 0.001489570 -0.002671415 22 6 0.001178779 0.015624970 -0.011143463 23 1 -0.001686038 -0.002152733 0.000607192 ------------------------------------------------------------------- Cartesian Forces: Max 0.015624970 RMS 0.004370513 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013438886 RMS 0.001394377 Search for a saddle point. Step number 86 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 85 86 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.01370 0.00172 0.00482 0.00885 0.01177 Eigenvalues --- 0.01395 0.01526 0.01753 0.01956 0.02169 Eigenvalues --- 0.02459 0.02785 0.02915 0.03289 0.03536 Eigenvalues --- 0.03648 0.03994 0.04015 0.04185 0.04385 Eigenvalues --- 0.04426 0.04895 0.05109 0.06078 0.06708 Eigenvalues --- 0.06801 0.07763 0.08083 0.08129 0.08939 Eigenvalues --- 0.10886 0.12120 0.12546 0.12697 0.13367 Eigenvalues --- 0.14073 0.14481 0.16133 0.17160 0.18807 Eigenvalues --- 0.21970 0.22800 0.23697 0.24753 0.25485 Eigenvalues --- 0.26583 0.27533 0.28200 0.28895 0.29401 Eigenvalues --- 0.29715 0.30050 0.30699 0.31118 0.33575 Eigenvalues --- 0.34874 0.34952 0.35642 0.35705 0.45248 Eigenvalues --- 0.54910 0.85609 0.869491000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R17 D16 D13 A57 D81 1 0.37572 0.29571 0.28896 -0.25307 -0.20687 D74 A59 A58 D82 A55 1 -0.19699 0.19610 0.16683 -0.15080 -0.14826 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00028 0.00407 0.00134 -0.01370 2 R2 -0.00030 0.00434 -0.00039 0.00172 3 R3 -0.02096 -0.02032 0.00196 0.00482 4 R4 0.00110 0.01315 -0.00166 0.00885 5 R5 -0.00554 0.03751 0.00006 0.01177 6 R6 0.01376 -0.03001 -0.00037 0.01395 7 R7 0.00467 -0.01601 -0.00147 0.01526 8 R8 -0.02225 0.01401 0.00038 0.01753 9 R9 -0.00030 0.00144 -0.00006 0.01956 10 R10 -0.03520 -0.01143 -0.00093 0.02169 11 R11 0.00285 0.00107 0.00227 0.02459 12 R12 -0.09191 -0.01997 0.00036 0.02785 13 R13 -0.22435 0.03744 0.00028 0.02915 14 R14 -0.02774 -0.03151 -0.00127 0.03289 15 R15 0.00536 0.00477 -0.00033 0.03536 16 R16 -0.03855 -0.01198 -0.00033 0.03648 17 R17 -0.19751 0.37572 0.00090 0.03994 18 R18 -0.14209 0.04481 -0.00220 0.04015 19 R19 -0.00032 -0.00008 0.00025 0.04185 20 R20 -0.19902 0.03169 0.00012 0.04385 21 R21 -0.12944 0.08090 0.00097 0.04426 22 R22 -0.00055 0.00197 0.00067 0.04895 23 R23 -0.00044 0.00314 -0.00080 0.05109 24 R24 -0.04504 0.01110 -0.00243 0.06078 25 R25 -0.00055 -0.00017 -0.00061 0.06708 26 R26 -0.00053 0.00195 -0.00050 0.06801 27 R27 0.02612 0.05135 -0.00086 0.07763 28 R28 0.06164 -0.01038 0.00030 0.08083 29 R29 0.02080 0.09640 -0.00185 0.08129 30 A1 -0.00157 0.01658 0.00106 0.08939 31 A2 -0.00559 -0.03008 0.00161 0.10886 32 A3 0.00783 0.01480 -0.00092 0.12120 33 A4 -0.01415 -0.00745 -0.00129 0.12546 34 A5 -0.01520 0.02989 0.00093 0.12697 35 A6 0.03020 -0.02190 -0.00305 0.13367 36 A7 -0.00373 0.00371 -0.00265 0.14073 37 A8 -0.00220 0.00796 -0.00422 0.14481 38 A9 0.00127 0.00050 0.00433 0.16133 39 A10 0.00099 -0.00904 0.00604 0.17160 40 A11 -0.01302 0.01018 -0.00090 0.18807 41 A12 -0.00760 0.01261 -0.00825 0.21970 42 A13 0.12728 -0.03197 -0.00306 0.22800 43 A14 0.07047 -0.04930 0.00413 0.23697 44 A15 -0.00882 -0.01494 -0.00429 0.24753 45 A16 0.05666 0.00412 0.00155 0.25485 46 A17 -0.13749 0.01991 -0.00242 0.26583 47 A18 -0.07730 -0.01342 -0.00125 0.27533 48 A19 -0.01206 -0.02176 0.00299 0.28200 49 A20 0.05732 0.02954 -0.00330 0.28895 50 A21 0.13070 -0.05992 0.00055 0.29401 51 A22 0.15394 -0.08648 -0.00072 0.29715 52 A23 -0.04432 0.01443 -0.00002 0.30050 53 A24 -0.03851 0.01658 0.00049 0.30699 54 A25 -0.09468 -0.05139 0.00028 0.31118 55 A26 -0.13711 0.00320 -0.00049 0.33575 56 A27 -0.03218 0.01190 0.00807 0.34874 57 A28 0.01488 -0.01555 -0.00378 0.34952 58 A29 0.01685 0.00128 0.00070 0.35642 59 A30 0.02640 -0.00121 0.00027 0.35705 60 A31 -0.00793 0.00363 -0.00131 0.45248 61 A32 -0.02978 -0.01470 0.00388 0.54910 62 A33 -0.00500 0.00152 0.00095 0.85609 63 A34 -0.00366 0.01230 0.00161 0.86949 64 A35 0.02183 -0.00075 0.000001000.00000 65 A36 0.00303 0.02260 0.000001000.00000 66 A37 -0.01728 -0.00467 0.000001000.00000 67 A38 0.01554 -0.00511 0.000001000.00000 68 A39 0.00146 -0.01427 0.000001000.00000 69 A40 -0.00333 0.00423 0.000001000.00000 70 A41 0.00039 -0.00384 0.000001000.00000 71 A42 0.08172 -0.02090 0.000001000.00000 72 A43 -0.06763 0.02365 0.000001000.00000 73 A44 0.00646 -0.01531 0.000001000.00000 74 A45 -0.10249 0.01170 0.000001000.00000 75 A46 0.02439 -0.00979 0.000001000.00000 76 A47 -0.06117 0.00834 0.000001000.00000 77 A48 -0.01767 0.04243 0.000001000.00000 78 A49 0.04429 -0.01978 0.000001000.00000 79 A50 0.04296 -0.03812 0.000001000.00000 80 A51 -0.13231 0.06764 0.000001000.00000 81 A52 -0.04173 0.04301 0.000001000.00000 82 A53 0.06386 0.03766 0.000001000.00000 83 A54 -0.00111 -0.06162 0.000001000.00000 84 A55 0.02429 -0.14826 0.000001000.00000 85 A56 0.02213 0.08067 0.000001000.00000 86 A57 -0.05374 -0.25307 0.000001000.00000 87 A58 -0.04406 0.16683 0.000001000.00000 88 A59 -0.04506 0.19610 0.000001000.00000 89 D1 0.01607 0.00309 0.000001000.00000 90 D2 0.00603 -0.01554 0.000001000.00000 91 D3 -0.17106 0.09118 0.000001000.00000 92 D4 -0.03438 0.06951 0.000001000.00000 93 D5 -0.01671 0.02709 0.000001000.00000 94 D6 -0.16068 0.11247 0.000001000.00000 95 D7 -0.02400 0.09080 0.000001000.00000 96 D8 -0.00633 0.04837 0.000001000.00000 97 D9 0.00674 -0.01120 0.000001000.00000 98 D10 -0.00243 -0.01897 0.000001000.00000 99 D11 0.15631 0.05368 0.000001000.00000 100 D12 -0.00685 0.03590 0.000001000.00000 101 D13 0.04690 0.28896 0.000001000.00000 102 D14 0.16863 0.06043 0.000001000.00000 103 D15 0.00547 0.04264 0.000001000.00000 104 D16 0.05921 0.29571 0.000001000.00000 105 D17 -0.02655 -0.07596 0.000001000.00000 106 D18 0.00266 -0.07450 0.000001000.00000 107 D19 0.09415 -0.08425 0.000001000.00000 108 D20 0.08439 -0.05037 0.000001000.00000 109 D21 -0.02529 -0.08761 0.000001000.00000 110 D22 0.00393 -0.08615 0.000001000.00000 111 D23 0.09542 -0.09590 0.000001000.00000 112 D24 0.08566 -0.06202 0.000001000.00000 113 D25 -0.00178 -0.00090 0.000001000.00000 114 D26 -0.00470 -0.02275 0.000001000.00000 115 D27 -0.00307 0.01063 0.000001000.00000 116 D28 -0.00600 -0.01122 0.000001000.00000 117 D29 -0.02700 0.05230 0.000001000.00000 118 D30 -0.01885 0.05886 0.000001000.00000 119 D31 -0.01843 0.06877 0.000001000.00000 120 D32 0.00393 0.04072 0.000001000.00000 121 D33 0.01207 0.04729 0.000001000.00000 122 D34 0.01250 0.05720 0.000001000.00000 123 D35 0.04873 0.03157 0.000001000.00000 124 D36 0.05687 0.03813 0.000001000.00000 125 D37 0.05730 0.04805 0.000001000.00000 126 D38 0.05841 -0.00660 0.000001000.00000 127 D39 0.06655 -0.00003 0.000001000.00000 128 D40 0.06698 0.00988 0.000001000.00000 129 D41 0.11300 0.03418 0.000001000.00000 130 D42 -0.00422 0.06283 0.000001000.00000 131 D43 -0.07609 0.11591 0.000001000.00000 132 D44 0.16787 0.03228 0.000001000.00000 133 D45 0.05066 0.06093 0.000001000.00000 134 D46 -0.02121 0.11401 0.000001000.00000 135 D47 0.09116 0.03184 0.000001000.00000 136 D48 -0.02606 0.06049 0.000001000.00000 137 D49 -0.09792 0.11357 0.000001000.00000 138 D50 0.00907 0.06453 0.000001000.00000 139 D51 -0.08661 0.08496 0.000001000.00000 140 D52 -0.00189 -0.05129 0.000001000.00000 141 D53 0.00124 -0.02805 0.000001000.00000 142 D54 -0.00170 0.08470 0.000001000.00000 143 D55 0.00144 0.10794 0.000001000.00000 144 D56 -0.03611 -0.02583 0.000001000.00000 145 D57 -0.03297 -0.00259 0.000001000.00000 146 D58 -0.06420 0.04273 0.000001000.00000 147 D59 -0.06107 0.06597 0.000001000.00000 148 D60 -0.02225 -0.09116 0.000001000.00000 149 D61 -0.01970 -0.08804 0.000001000.00000 150 D62 -0.01576 -0.09528 0.000001000.00000 151 D63 -0.01917 0.03645 0.000001000.00000 152 D64 -0.01662 0.03956 0.000001000.00000 153 D65 -0.01268 0.03233 0.000001000.00000 154 D66 -0.09796 0.03202 0.000001000.00000 155 D67 -0.09541 0.03514 0.000001000.00000 156 D68 -0.09147 0.02790 0.000001000.00000 157 D69 -0.11256 0.02343 0.000001000.00000 158 D70 -0.11001 0.02655 0.000001000.00000 159 D71 -0.10607 0.01931 0.000001000.00000 160 D72 -0.11741 0.01679 0.000001000.00000 161 D73 0.01909 0.02647 0.000001000.00000 162 D74 0.08959 -0.19699 0.000001000.00000 163 D75 -0.16170 0.06831 0.000001000.00000 164 D76 -0.02521 0.07800 0.000001000.00000 165 D77 0.04529 -0.14546 0.000001000.00000 166 D78 -0.08092 0.07321 0.000001000.00000 167 D79 0.05557 0.08289 0.000001000.00000 168 D80 0.12607 -0.14057 0.000001000.00000 169 D81 0.08897 -0.20687 0.000001000.00000 170 D82 0.08419 -0.15080 0.000001000.00000 171 D83 0.03599 0.02323 0.000001000.00000 172 D84 0.01711 0.02229 0.000001000.00000 173 D85 0.01649 0.01159 0.000001000.00000 174 D86 0.02678 0.02632 0.000001000.00000 175 D87 0.00790 0.02537 0.000001000.00000 176 D88 0.00728 0.01467 0.000001000.00000 177 D89 0.02195 0.01779 0.000001000.00000 178 D90 0.00307 0.01684 0.000001000.00000 179 D91 0.00245 0.00614 0.000001000.00000 180 D92 0.03870 -0.01223 0.000001000.00000 181 D93 0.06941 -0.00923 0.000001000.00000 182 D94 -0.00552 -0.05402 0.000001000.00000 183 D95 -0.14973 0.00755 0.000001000.00000 184 D96 0.18777 -0.12905 0.000001000.00000 185 D97 0.04356 -0.06748 0.000001000.00000 186 D98 -0.17435 0.02342 0.000001000.00000 187 D99 -0.18254 0.02015 0.000001000.00000 188 D100 0.06736 -0.06254 0.000001000.00000 189 D101 0.08086 -0.06394 0.000001000.00000 190 D102 -0.04137 0.01265 0.000001000.00000 191 D103 -0.05295 0.00480 0.000001000.00000 192 D104 -0.02877 0.03127 0.000001000.00000 193 D105 -0.04035 0.02342 0.000001000.00000 194 D106 -0.15545 0.03482 0.000001000.00000 195 D107 -0.17608 0.04591 0.000001000.00000 RFO step: Lambda0=1.297606442D-04 Lambda=-2.98647328D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01680915 RMS(Int)= 0.00112678 Iteration 2 RMS(Cart)= 0.00053943 RMS(Int)= 0.00058697 Iteration 3 RMS(Cart)= 0.00000158 RMS(Int)= 0.00058697 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00058697 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26295 0.00031 0.00000 0.00047 0.00047 2.26342 R2 2.26090 0.00005 0.00000 -0.00304 -0.00304 2.25786 R3 2.51706 0.01344 0.00000 0.05328 0.05203 2.56909 R4 2.86616 -0.00020 0.00000 0.00319 0.00307 2.86922 R5 2.76994 -0.00039 0.00000 -0.00085 -0.00159 2.76835 R6 2.68712 0.00276 0.00000 -0.00167 -0.00085 2.68628 R7 2.85823 -0.00137 0.00000 0.00259 0.00229 2.86052 R8 2.62045 0.00279 0.00000 0.00892 0.00822 2.62866 R9 2.02664 0.00015 0.00000 0.00038 0.00038 2.02702 R10 2.06718 -0.00721 0.00000 -0.02729 -0.02750 2.03968 R11 2.89325 -0.00052 0.00000 -0.00412 -0.00469 2.88856 R12 2.87036 -0.00017 0.00000 0.00401 0.00393 2.87429 R13 3.87359 0.00226 0.00000 0.01844 0.01852 3.89211 R14 2.56212 0.00148 0.00000 0.01294 0.01251 2.57463 R15 2.03140 -0.00068 0.00000 -0.00325 -0.00343 2.02797 R16 2.83309 0.00135 0.00000 0.00222 0.00202 2.83511 R17 5.67334 0.00148 0.00000 -0.02688 -0.02652 5.64682 R18 4.94198 0.00134 0.00000 0.00470 0.00555 4.94753 R19 2.02433 0.00009 0.00000 0.00006 0.00006 2.02439 R20 5.67093 0.00021 0.00000 0.03538 0.03553 5.70646 R21 5.05766 -0.00315 0.00000 -0.03438 -0.03446 5.02319 R22 2.04284 0.00065 0.00000 0.00130 0.00130 2.04414 R23 2.05814 0.00005 0.00000 -0.00009 -0.00009 2.05805 R24 2.92315 0.00032 0.00000 0.00175 0.00087 2.92403 R25 2.04326 -0.00003 0.00000 -0.00014 -0.00014 2.04311 R26 2.04661 0.00026 0.00000 0.00126 0.00126 2.04787 R27 2.21375 0.00191 0.00000 0.00524 0.00520 2.21895 R28 2.75682 0.00006 0.00000 -0.02570 -0.02361 2.73320 R29 1.98903 0.00130 0.00000 -0.00209 -0.00190 1.98714 A1 2.20996 0.00041 0.00000 -0.01048 -0.01051 2.19945 A2 2.22682 0.00021 0.00000 0.00966 0.00967 2.23649 A3 1.84422 -0.00057 0.00000 0.00188 0.00176 1.84597 A4 2.04988 0.00094 0.00000 0.01325 0.01243 2.06231 A5 2.36194 -0.00081 0.00000 -0.00156 -0.00241 2.35954 A6 1.86830 -0.00011 0.00000 -0.01086 -0.00924 1.85906 A7 1.93209 -0.00177 0.00000 -0.00411 -0.00458 1.92751 A8 2.06733 0.00022 0.00000 0.00061 0.00047 2.06780 A9 2.09153 -0.00018 0.00000 -0.00012 -0.00004 2.09149 A10 2.12289 -0.00003 0.00000 -0.00044 -0.00037 2.12252 A11 1.96648 -0.00106 0.00000 -0.01539 -0.01558 1.95089 A12 1.96960 0.00159 0.00000 -0.00330 -0.00285 1.96675 A13 1.62314 -0.00106 0.00000 -0.00497 -0.00520 1.61793 A14 1.04202 -0.00127 0.00000 -0.00061 -0.00077 1.04125 A15 1.93460 -0.00020 0.00000 0.01491 0.01458 1.94918 A16 1.92732 0.00050 0.00000 -0.00454 -0.00461 1.92271 A17 2.02473 0.00010 0.00000 0.00874 0.00891 2.03364 A18 2.34231 0.00044 0.00000 0.01094 0.01120 2.35351 A19 2.08118 -0.00027 0.00000 0.00126 0.00117 2.08235 A20 2.16754 0.00019 0.00000 -0.00548 -0.00507 2.16247 A21 1.58326 -0.00009 0.00000 -0.00500 -0.00457 1.57868 A22 1.93203 0.00006 0.00000 -0.00066 -0.00055 1.93148 A23 2.01786 0.00011 0.00000 0.00217 0.00175 2.01962 A24 1.98559 -0.00028 0.00000 0.01124 0.01071 1.99630 A25 1.32939 0.00030 0.00000 0.00333 0.00366 1.33305 A26 1.17595 0.00032 0.00000 -0.00950 -0.00935 1.16660 A27 2.08951 -0.00146 0.00000 -0.00263 -0.00298 2.08653 A28 2.08540 0.00120 0.00000 0.00490 0.00511 2.09051 A29 2.10168 0.00025 0.00000 -0.00293 -0.00278 2.09890 A30 1.92515 -0.00066 0.00000 -0.00218 -0.00223 1.92292 A31 1.85077 0.00009 0.00000 -0.00122 -0.00115 1.84962 A32 1.99204 0.00053 0.00000 0.00268 0.00263 1.99467 A33 1.84166 0.00013 0.00000 -0.00005 -0.00006 1.84160 A34 1.93513 0.00013 0.00000 0.00262 0.00277 1.93790 A35 1.91108 -0.00026 0.00000 -0.00227 -0.00239 1.90869 A36 1.96439 -0.00077 0.00000 -0.00018 -0.00054 1.96385 A37 1.89802 0.00038 0.00000 0.00630 0.00642 1.90443 A38 1.89254 0.00017 0.00000 -0.00352 -0.00351 1.88903 A39 1.90836 0.00039 0.00000 0.00761 0.00770 1.91606 A40 1.91869 0.00006 0.00000 -0.00815 -0.00808 1.91061 A41 1.87983 -0.00021 0.00000 -0.00209 -0.00211 1.87772 A42 2.07122 -0.00172 0.00000 0.00605 0.00524 2.07646 A43 1.73250 -0.00086 0.00000 -0.01239 -0.01258 1.71992 A44 1.82894 0.00018 0.00000 -0.00222 -0.00189 1.82705 A45 1.71808 0.00068 0.00000 0.00713 0.00724 1.72532 A46 2.18779 0.00162 0.00000 -0.00459 -0.00407 2.18372 A47 3.56144 -0.00068 0.00000 -0.01462 -0.01447 3.54697 A48 1.90719 -0.00058 0.00000 0.00039 0.00037 1.90756 A49 0.82270 -0.00080 0.00000 -0.00476 -0.00483 0.81787 A50 0.90529 -0.00075 0.00000 0.00421 0.00409 0.90939 A51 2.69311 0.00018 0.00000 0.03161 0.02998 2.72309 A52 1.84967 0.00271 0.00000 0.03648 0.03393 1.88360 A53 2.16707 -0.00133 0.00000 -0.04521 -0.04401 2.12306 A54 1.37188 -0.00131 0.00000 0.01245 0.01143 1.38332 A55 1.02477 0.00010 0.00000 0.01514 0.01540 1.04017 A56 4.01674 0.00138 0.00000 -0.00873 -0.01007 4.00666 A57 3.22592 0.00040 0.00000 0.08650 0.08599 3.31191 A58 1.76570 -0.00026 0.00000 -0.01777 -0.01802 1.74768 A59 2.00482 -0.00033 0.00000 -0.02844 -0.02879 1.97603 D1 -2.90906 0.00026 0.00000 -0.00352 -0.00407 -2.91314 D2 0.29951 -0.00060 0.00000 -0.02028 -0.02033 0.27918 D3 0.24281 -0.00051 0.00000 0.03104 0.03065 0.27347 D4 -1.58964 -0.00025 0.00000 0.02826 0.02817 -1.56147 D5 2.78635 0.00032 0.00000 0.02787 0.02780 2.81415 D6 -2.96662 0.00037 0.00000 0.04697 0.04633 -2.92029 D7 1.48411 0.00063 0.00000 0.04420 0.04384 1.52795 D8 -0.42308 0.00121 0.00000 0.04381 0.04348 -0.37960 D9 3.00715 0.00015 0.00000 -0.00009 0.00022 3.00737 D10 -0.06317 -0.00003 0.00000 -0.00968 -0.00939 -0.07257 D11 1.32680 -0.00243 0.00000 -0.10448 -0.10597 1.22083 D12 3.01891 0.00034 0.00000 0.01979 0.02038 3.03929 D13 -0.20701 -0.00006 0.00000 -0.06671 -0.06562 -0.27263 D14 -1.90480 -0.00208 0.00000 -0.09160 -0.09312 -1.99792 D15 -0.21268 0.00069 0.00000 0.03267 0.03322 -0.17946 D16 2.84458 0.00029 0.00000 -0.05383 -0.05277 2.79181 D17 2.92597 0.00015 0.00000 0.01182 0.01167 2.93764 D18 0.71854 -0.00002 0.00000 0.00701 0.00707 0.72561 D19 -1.37420 -0.00006 0.00000 0.00072 0.00057 -1.37363 D20 -1.53390 0.00021 0.00000 -0.00699 -0.00705 -1.54095 D21 -0.27226 0.00035 0.00000 0.01300 0.01296 -0.25929 D22 -2.47968 0.00018 0.00000 0.00819 0.00835 -2.47132 D23 1.71076 0.00014 0.00000 0.00190 0.00186 1.71262 D24 1.55107 0.00041 0.00000 -0.00581 -0.00577 1.54530 D25 -0.14106 0.00050 0.00000 0.00105 0.00115 -0.13991 D26 2.87794 0.00041 0.00000 -0.00522 -0.00498 2.87297 D27 3.05823 0.00030 0.00000 -0.00017 -0.00017 3.05806 D28 -0.20595 0.00021 0.00000 -0.00643 -0.00630 -0.21225 D29 -0.78653 0.00005 0.00000 -0.01207 -0.01210 -0.79863 D30 -2.90377 -0.00020 0.00000 -0.02592 -0.02600 -2.92977 D31 1.33996 -0.00025 0.00000 -0.02494 -0.02505 1.31492 D32 -3.01086 0.00037 0.00000 -0.00092 -0.00072 -3.01157 D33 1.15509 0.00012 0.00000 -0.01477 -0.01462 1.14047 D34 -0.88436 0.00007 0.00000 -0.01378 -0.01366 -0.89803 D35 1.05638 -0.00023 0.00000 -0.01533 -0.01531 1.04107 D36 -1.06086 -0.00048 0.00000 -0.02918 -0.02921 -1.09007 D37 -3.10031 -0.00053 0.00000 -0.02820 -0.02826 -3.12857 D38 0.42261 -0.00029 0.00000 -0.01493 -0.01488 0.40773 D39 -1.69463 -0.00054 0.00000 -0.02877 -0.02877 -1.72340 D40 2.54910 -0.00059 0.00000 -0.02779 -0.02782 2.52128 D41 -2.08602 0.00178 0.00000 -0.00432 -0.00384 -2.08986 D42 -0.24532 0.00066 0.00000 -0.01276 -0.01268 -0.25800 D43 1.78634 0.00167 0.00000 -0.00255 -0.00223 1.78411 D44 -0.06921 0.00028 0.00000 -0.02439 -0.02412 -0.09333 D45 1.77149 -0.00084 0.00000 -0.03283 -0.03295 1.73854 D46 -2.48004 0.00017 0.00000 -0.02261 -0.02250 -2.50254 D47 2.15037 0.00053 0.00000 -0.00037 -0.00028 2.15009 D48 -2.29211 -0.00059 0.00000 -0.00881 -0.00911 -2.30123 D49 -0.26046 0.00042 0.00000 0.00141 0.00133 -0.25912 D50 2.85686 0.00054 0.00000 -0.01510 -0.01505 2.84182 D51 1.22693 -0.00041 0.00000 -0.00384 -0.00407 1.22286 D52 2.98209 -0.00014 0.00000 0.00942 0.00963 2.99172 D53 -0.03576 -0.00012 0.00000 0.01519 0.01523 -0.02053 D54 -0.36313 0.00006 0.00000 -0.00268 -0.00274 -0.36587 D55 2.90222 0.00009 0.00000 0.00308 0.00286 2.90507 D56 0.92328 0.00033 0.00000 -0.00112 -0.00053 0.92275 D57 -2.09457 0.00036 0.00000 0.00465 0.00507 -2.08950 D58 0.96484 0.00052 0.00000 -0.01597 -0.01563 0.94920 D59 -2.05301 0.00055 0.00000 -0.01020 -0.01004 -2.06305 D60 2.43090 0.00004 0.00000 0.00197 0.00218 2.43308 D61 -1.86645 -0.00008 0.00000 0.00023 0.00045 -1.86600 D62 0.23880 -0.00001 0.00000 -0.00184 -0.00176 0.23704 D63 -0.90764 0.00020 0.00000 -0.00979 -0.00981 -0.91745 D64 1.07819 0.00008 0.00000 -0.01153 -0.01154 1.06665 D65 -3.09974 0.00014 0.00000 -0.01361 -0.01375 -3.11349 D66 1.01245 0.00000 0.00000 0.00392 0.00351 1.01595 D67 2.99828 -0.00012 0.00000 0.00218 0.00177 3.00005 D68 -1.17966 -0.00006 0.00000 0.00011 -0.00043 -1.18009 D69 0.67935 -0.00017 0.00000 0.00699 0.00701 0.68636 D70 2.66518 -0.00028 0.00000 0.00525 0.00527 2.67046 D71 -1.51275 -0.00022 0.00000 0.00318 0.00307 -1.50968 D72 1.20213 0.00240 0.00000 0.11833 0.11870 1.32084 D73 -0.59941 -0.00122 0.00000 -0.00130 -0.00194 -0.60135 D74 3.02835 -0.00047 0.00000 0.04141 0.04174 3.07009 D75 -0.93827 0.00284 0.00000 0.11622 0.11663 -0.82164 D76 -2.73981 -0.00078 0.00000 -0.00341 -0.00401 -2.74382 D77 0.88795 -0.00004 0.00000 0.03930 0.03966 0.92761 D78 -2.89678 0.00257 0.00000 0.11356 0.11417 -2.78261 D79 1.58486 -0.00105 0.00000 -0.00607 -0.00647 1.57839 D80 -1.07056 -0.00030 0.00000 0.03663 0.03720 -1.03336 D81 -0.12108 -0.00051 0.00000 0.04432 0.04465 -0.07643 D82 1.96566 -0.00025 0.00000 0.03658 0.03738 2.00303 D83 0.34714 -0.00037 0.00000 0.00941 0.00933 0.35647 D84 2.45847 -0.00013 0.00000 0.02255 0.02254 2.48102 D85 -1.76445 -0.00011 0.00000 0.01975 0.01976 -1.74469 D86 -1.83970 -0.00001 0.00000 0.00810 0.00799 -1.83171 D87 0.27163 0.00023 0.00000 0.02124 0.02120 0.29284 D88 2.33190 0.00025 0.00000 0.01844 0.01842 2.35032 D89 2.41843 -0.00009 0.00000 0.00799 0.00788 2.42632 D90 -1.75342 0.00015 0.00000 0.02114 0.02110 -1.73233 D91 0.30684 0.00017 0.00000 0.01833 0.01831 0.32516 D92 2.11257 -0.00184 0.00000 0.00498 0.00406 2.11663 D93 1.61516 -0.00060 0.00000 0.00571 0.00509 1.62025 D94 0.38053 -0.00032 0.00000 -0.04148 -0.04234 0.33820 D95 3.06757 -0.00010 0.00000 -0.00075 -0.00041 3.06716 D96 2.87152 -0.00098 0.00000 -0.04002 -0.04114 2.83039 D97 -0.72463 -0.00076 0.00000 0.00071 0.00079 -0.72384 D98 3.05113 0.00022 0.00000 -0.00340 -0.00300 3.04813 D99 2.88024 0.00041 0.00000 -0.00359 -0.00304 2.87720 D100 2.43236 0.00038 0.00000 -0.00541 -0.00757 2.42479 D101 2.11434 0.00130 0.00000 -0.00226 -0.00424 2.11009 D102 -1.18717 -0.00011 0.00000 -0.00644 -0.00611 -1.19328 D103 -1.46288 -0.00007 0.00000 -0.00334 -0.00290 -1.46578 D104 -1.43204 0.00066 0.00000 -0.00540 -0.00511 -1.43715 D105 -1.70775 0.00070 0.00000 -0.00230 -0.00191 -1.70966 D106 2.60987 0.00031 0.00000 0.04487 0.04269 2.65256 D107 2.32574 0.00044 0.00000 0.04312 0.04110 2.36684 Item Value Threshold Converged? Maximum Force 0.013439 0.000450 NO RMS Force 0.001394 0.000300 NO Maximum Displacement 0.112584 0.001800 NO RMS Displacement 0.016806 0.001200 NO Predicted change in Energy=-1.626159D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.630721 1.469234 -0.680594 2 8 0 0.893070 5.693544 -0.917431 3 6 0 0.935749 4.500191 -0.876766 4 6 0 0.234233 2.297714 -0.671354 5 8 0 -0.103465 3.654707 -1.107925 6 6 0 4.233229 3.842986 -1.272639 7 6 0 3.409902 4.230848 -0.063072 8 6 0 4.501374 1.673203 -0.334228 9 6 0 4.674359 2.528198 -1.380786 10 1 0 4.419336 4.563786 -2.044906 11 1 0 5.037133 2.164364 -2.320794 12 1 0 4.714125 0.629830 -0.467551 13 1 0 3.297394 5.301236 0.018262 14 6 0 4.284334 2.117510 1.082213 15 1 0 3.534681 1.498610 1.556638 16 1 0 5.213595 1.904789 1.608808 17 6 0 3.941513 3.618848 1.232822 18 1 0 3.205644 3.749570 2.014062 19 1 0 4.830617 4.164745 1.525844 20 6 0 2.144100 3.612717 -0.636775 21 1 0 2.492916 3.487874 -1.751014 22 6 0 1.589156 2.336401 -0.243102 23 1 0 1.987592 1.600732 0.393916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.496980 0.000000 3 C 3.417457 1.194808 0.000000 4 C 1.197752 3.467893 2.320609 0.000000 5 O 2.288428 2.277329 1.359501 1.464945 0.000000 6 C 5.444560 3.835023 3.385559 4.329132 4.343904 7 C 4.932999 3.033785 2.618411 3.767212 3.710445 8 C 5.147813 5.433519 4.582564 4.325756 5.072427 9 C 5.454865 4.953005 4.256759 4.502348 4.916409 10 H 6.077884 3.870672 3.674775 4.953465 4.707450 11 H 5.941215 5.621192 4.935854 5.079989 5.487980 12 H 5.414551 6.359563 5.424322 4.784642 5.724433 13 H 5.531973 2.609636 2.649550 4.345074 3.942739 14 C 5.261703 5.318578 4.552779 4.417102 5.139306 15 H 4.728281 5.540451 4.656758 4.061462 4.998476 16 H 6.291829 6.277220 5.586964 5.490681 6.222056 17 C 5.402530 4.268601 3.776473 4.372094 4.673567 18 H 5.213329 4.209594 3.751366 4.260121 4.550386 19 H 6.477682 4.879661 4.588579 5.425885 5.616230 20 C 3.506575 2.444112 1.518328 2.319056 2.296801 21 H 3.870118 2.849448 2.052770 2.771966 2.680036 22 C 2.423062 3.494233 2.347437 1.421517 2.313183 23 H 2.833272 4.434943 3.335846 2.166761 3.293457 6 7 8 9 10 6 C 0.000000 7 C 1.513722 0.000000 8 C 2.379176 2.793991 0.000000 9 C 1.391028 2.496845 1.362433 0.000000 10 H 1.072653 2.248882 3.359855 2.156319 0.000000 11 H 2.136039 3.466344 2.115354 1.071259 2.492993 12 H 3.347208 3.851224 1.073156 2.106983 4.248642 13 H 2.160718 1.079354 3.838807 3.397514 2.461554 14 C 2.919796 2.557832 1.500274 2.527281 3.972577 15 H 3.740171 3.178703 2.130810 3.314721 4.811345 16 H 3.608388 3.385121 2.082374 3.101143 4.588109 17 C 2.532325 1.528560 2.560200 2.925325 3.444521 18 H 3.444860 2.141924 3.391856 3.895364 4.314072 19 H 2.879567 2.132476 3.126668 3.339341 3.616440 20 C 2.195862 1.521011 3.067571 2.851656 2.839729 21 H 1.839467 2.059617 3.055195 2.411792 2.225995 22 C 3.212611 2.633715 2.988169 3.293872 4.027116 23 H 3.584410 3.024783 2.618119 3.350892 4.543228 11 12 13 14 15 11 H 0.000000 12 H 2.427681 0.000000 13 H 4.282270 4.905626 0.000000 14 C 3.485593 2.190817 3.498879 0.000000 15 H 4.211302 2.498641 4.108877 1.081710 0.000000 16 H 3.942117 2.487219 4.211593 1.089072 1.728137 17 C 3.993005 3.524546 2.172666 1.547328 2.183066 18 H 4.965703 4.262240 2.529684 2.166918 2.320415 19 H 4.340598 4.059903 2.432116 2.164810 2.964570 20 C 3.647367 3.940974 2.147151 3.125887 3.348765 21 H 2.923930 3.840502 2.658158 3.621361 3.997875 22 C 4.029262 3.567659 3.431710 3.011372 2.779573 23 H 4.121533 3.019728 3.943402 2.452720 1.937998 16 17 18 19 20 16 H 0.000000 17 C 2.167385 0.000000 18 H 2.756685 1.081169 0.000000 19 H 2.293677 1.083684 1.746787 0.000000 20 C 4.169108 2.593478 2.858766 3.492711 0.000000 21 H 4.603983 3.319468 3.840868 4.081764 1.174218 22 C 4.092973 3.058857 3.115264 4.120568 1.446348 23 H 3.460565 2.931614 2.953985 3.992269 2.266032 21 22 23 21 H 0.000000 22 C 2.101540 0.000000 23 H 2.901272 1.051548 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.711142 2.119556 0.043492 2 8 0 -1.824579 -2.282580 -0.197407 3 6 0 -1.619826 -1.118262 -0.024185 4 6 0 -1.975913 1.174033 0.037556 5 8 0 -2.564941 -0.160651 0.170708 6 6 0 1.597338 -1.060018 1.028654 7 6 0 0.978105 -1.131366 -0.350772 8 6 0 2.320895 1.152428 0.536688 9 6 0 2.176929 0.137671 1.434333 10 1 0 1.536261 -1.905909 1.685404 11 1 0 2.396779 0.298240 2.470422 12 1 0 2.638152 2.117856 0.881595 13 1 0 0.744859 -2.146726 -0.632987 14 6 0 2.323768 0.959397 -0.951113 15 1 0 1.766230 1.752302 -1.431267 16 1 0 3.356463 1.095570 -1.269038 17 6 0 1.823656 -0.429936 -1.413569 18 1 0 1.240778 -0.326508 -2.318269 19 1 0 2.673649 -1.062084 -1.642200 20 6 0 -0.282776 -0.409476 0.099260 21 1 0 -0.141074 -0.505397 1.260942 22 6 0 -0.580787 0.982534 -0.156514 23 1 0 0.024868 1.730042 -0.580973 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3184733 0.6580689 0.5341832 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 794.2656238021 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 4.15D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\final project\Dielsalder_react_prod_ENDO_Qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 -0.006683 -0.001175 -0.000019 Ang= -0.78 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.530538261 A.U. after 15 cycles NFock= 15 Conv=0.29D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000566795 0.000337477 -0.000335699 2 8 0.000422951 -0.000720285 -0.000224986 3 6 -0.004402007 -0.002260849 -0.000244666 4 6 -0.001233307 -0.000467946 0.001018993 5 8 0.003685783 0.002704717 0.000938865 6 6 -0.001278473 -0.001280421 -0.001153917 7 6 -0.000123689 -0.000929735 -0.001681812 8 6 0.002025501 0.002056220 -0.000411530 9 6 -0.001208911 -0.001761387 0.002260130 10 1 0.000464416 0.000190159 0.000311827 11 1 0.000254142 0.000223465 0.000092013 12 1 -0.000677097 -0.000379642 -0.001460753 13 1 -0.000354146 0.000622572 -0.000202884 14 6 0.000421192 -0.000202016 0.001116388 15 1 -0.000187837 -0.000038319 -0.000259284 16 1 -0.000104998 -0.000049454 0.000357615 17 6 -0.000286896 0.000527724 0.000674424 18 1 0.000212602 -0.000119267 0.000248794 19 1 0.000020330 0.000132066 -0.000303694 20 6 -0.000725001 -0.001387412 0.002499765 21 1 0.001661834 0.001025931 -0.001355178 22 6 -0.000394308 0.004177035 -0.003027708 23 1 0.001241124 -0.002400634 0.001143295 ------------------------------------------------------------------- Cartesian Forces: Max 0.004402007 RMS 0.001389097 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004261863 RMS 0.000510958 Search for a saddle point. Step number 87 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 86 87 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.01296 0.00072 0.00390 0.00856 0.01193 Eigenvalues --- 0.01396 0.01505 0.01753 0.01959 0.02173 Eigenvalues --- 0.02485 0.02810 0.02911 0.03269 0.03523 Eigenvalues --- 0.03653 0.03996 0.04034 0.04189 0.04388 Eigenvalues --- 0.04427 0.04974 0.05112 0.06074 0.06712 Eigenvalues --- 0.06816 0.07769 0.08082 0.08147 0.08949 Eigenvalues --- 0.10870 0.12124 0.12555 0.12698 0.13403 Eigenvalues --- 0.14076 0.14682 0.16197 0.17194 0.18897 Eigenvalues --- 0.22169 0.22806 0.23710 0.24787 0.25485 Eigenvalues --- 0.26639 0.27520 0.28175 0.28925 0.29412 Eigenvalues --- 0.29712 0.30049 0.30698 0.31118 0.33595 Eigenvalues --- 0.34954 0.35020 0.35644 0.35709 0.45493 Eigenvalues --- 0.55015 0.85616 0.869751000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R17 D16 D13 A57 D81 1 0.37604 0.28006 0.27542 -0.22835 -0.20002 A59 D74 A58 A55 D96 1 0.19611 -0.18931 0.16774 -0.14884 -0.14543 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00036 0.00471 0.00107 -0.01296 2 R2 -0.00041 0.00452 -0.00102 0.00072 3 R3 -0.01294 -0.01303 0.00070 0.00390 4 R4 0.00157 0.01219 -0.00030 0.00856 5 R5 -0.00008 0.03770 -0.00030 0.01193 6 R6 0.00850 -0.03181 0.00003 0.01396 7 R7 0.00631 -0.01519 -0.00022 0.01505 8 R8 -0.01919 0.01502 0.00006 0.01753 9 R9 -0.00038 0.00153 0.00008 0.01959 10 R10 -0.03430 -0.01273 -0.00009 0.02173 11 R11 0.00546 -0.00020 -0.00006 0.02485 12 R12 -0.09331 -0.01771 0.00017 0.02810 13 R13 -0.22193 0.04315 0.00014 0.02911 14 R14 -0.02690 -0.02705 -0.00025 0.03269 15 R15 0.00466 0.00465 -0.00029 0.03523 16 R16 -0.03812 -0.01403 0.00006 0.03653 17 R17 -0.19392 0.37604 -0.00009 0.03996 18 R18 -0.14054 0.04572 0.00000 0.04034 19 R19 -0.00040 -0.00011 0.00007 0.04189 20 R20 -0.19099 0.03977 -0.00018 0.04388 21 R21 -0.12340 0.08158 -0.00030 0.04427 22 R22 -0.00069 0.00181 -0.00146 0.04974 23 R23 -0.00056 0.00317 -0.00012 0.05112 24 R24 -0.04078 0.01103 -0.00049 0.06074 25 R25 -0.00070 -0.00016 -0.00026 0.06712 26 R26 -0.00066 0.00212 0.00026 0.06816 27 R27 0.03073 0.04613 0.00025 0.07769 28 R28 0.04963 -0.01203 -0.00014 0.08082 29 R29 0.02074 0.09022 0.00037 0.08147 30 A1 -0.00048 0.01485 -0.00056 0.08949 31 A2 -0.00472 -0.02788 0.00041 0.10870 32 A3 0.00582 0.01411 0.00024 0.12124 33 A4 -0.00842 -0.00729 0.00084 0.12555 34 A5 -0.00986 0.02892 -0.00017 0.12698 35 A6 0.01915 -0.02129 0.00070 0.13403 36 A7 -0.00107 0.00179 -0.00024 0.14076 37 A8 -0.00099 0.00875 0.00252 0.14682 38 A9 0.00076 0.00047 -0.00041 0.16197 39 A10 0.00023 -0.01011 0.00029 0.17194 40 A11 -0.01147 0.00706 0.00228 0.18897 41 A12 -0.01036 0.01116 0.00192 0.22169 42 A13 0.12745 -0.03217 0.00043 0.22806 43 A14 0.06927 -0.04655 0.00132 0.23710 44 A15 -0.00671 -0.01319 0.00080 0.24787 45 A16 0.05795 0.00411 -0.00039 0.25485 46 A17 -0.13721 0.02194 0.00213 0.26639 47 A18 -0.07923 -0.01251 0.00070 0.27520 48 A19 -0.01287 -0.01859 -0.00011 0.28175 49 A20 0.05530 0.02925 0.00078 0.28925 50 A21 0.12762 -0.05995 0.00205 0.29412 51 A22 0.14924 -0.08378 -0.00107 0.29712 52 A23 -0.04084 0.01215 0.00036 0.30049 53 A24 -0.03638 0.02162 0.00005 0.30698 54 A25 -0.09612 -0.05327 0.00012 0.31118 55 A26 -0.13879 -0.00065 -0.00109 0.33595 56 A27 -0.03057 0.01069 -0.00062 0.34954 57 A28 0.01364 -0.01374 -0.00183 0.35020 58 A29 0.01623 0.00023 -0.00025 0.35644 59 A30 0.02711 -0.00064 -0.00055 0.35709 60 A31 -0.00897 0.00233 0.00193 0.45493 61 A32 -0.02919 -0.01434 -0.00156 0.55015 62 A33 -0.00501 0.00140 -0.00058 0.85616 63 A34 -0.00489 0.01403 -0.00143 0.86975 64 A35 0.02275 -0.00222 0.000001000.00000 65 A36 0.00385 0.02345 0.000001000.00000 66 A37 -0.01818 -0.00382 0.000001000.00000 67 A38 0.01616 -0.00599 0.000001000.00000 68 A39 0.00093 -0.01237 0.000001000.00000 69 A40 -0.00316 0.00218 0.000001000.00000 70 A41 0.00042 -0.00452 0.000001000.00000 71 A42 0.08481 -0.02177 0.000001000.00000 72 A43 -0.06306 0.02309 0.000001000.00000 73 A44 0.00285 -0.01445 0.000001000.00000 74 A45 -0.10242 0.01621 0.000001000.00000 75 A46 0.02411 -0.01385 0.000001000.00000 76 A47 -0.06021 0.00865 0.000001000.00000 77 A48 -0.01890 0.04431 0.000001000.00000 78 A49 0.04323 -0.02110 0.000001000.00000 79 A50 0.04087 -0.03842 0.000001000.00000 80 A51 -0.13040 0.07923 0.000001000.00000 81 A52 -0.02777 0.04535 0.000001000.00000 82 A53 0.05707 0.03908 0.000001000.00000 83 A54 0.00199 -0.06027 0.000001000.00000 84 A55 0.02302 -0.14884 0.000001000.00000 85 A56 0.02930 0.08443 0.000001000.00000 86 A57 -0.05344 -0.22835 0.000001000.00000 87 A58 -0.04235 0.16774 0.000001000.00000 88 A59 -0.04461 0.19611 0.000001000.00000 89 D1 0.01743 0.00052 0.000001000.00000 90 D2 0.00521 -0.01998 0.000001000.00000 91 D3 -0.17029 0.10515 0.000001000.00000 92 D4 -0.03628 0.07844 0.000001000.00000 93 D5 -0.01738 0.03413 0.000001000.00000 94 D6 -0.15755 0.12794 0.000001000.00000 95 D7 -0.02353 0.10123 0.000001000.00000 96 D8 -0.00464 0.05692 0.000001000.00000 97 D9 0.00901 -0.01517 0.000001000.00000 98 D10 -0.00229 -0.02091 0.000001000.00000 99 D11 0.16803 0.02468 0.000001000.00000 100 D12 -0.01105 0.04707 0.000001000.00000 101 D13 0.04239 0.27542 0.000001000.00000 102 D14 0.18261 0.02933 0.000001000.00000 103 D15 0.00353 0.05172 0.000001000.00000 104 D16 0.05696 0.28006 0.000001000.00000 105 D17 -0.02470 -0.07504 0.000001000.00000 106 D18 0.00218 -0.07203 0.000001000.00000 107 D19 0.09433 -0.08357 0.000001000.00000 108 D20 0.08594 -0.05031 0.000001000.00000 109 D21 -0.02467 -0.09313 0.000001000.00000 110 D22 0.00221 -0.09011 0.000001000.00000 111 D23 0.09436 -0.10165 0.000001000.00000 112 D24 0.08597 -0.06839 0.000001000.00000 113 D25 -0.00209 -0.00331 0.000001000.00000 114 D26 -0.00705 -0.02827 0.000001000.00000 115 D27 -0.00213 0.01474 0.000001000.00000 116 D28 -0.00710 -0.01022 0.000001000.00000 117 D29 -0.02754 0.04931 0.000001000.00000 118 D30 -0.01845 0.05207 0.000001000.00000 119 D31 -0.01803 0.06284 0.000001000.00000 120 D32 0.00185 0.04154 0.000001000.00000 121 D33 0.01094 0.04429 0.000001000.00000 122 D34 0.01136 0.05507 0.000001000.00000 123 D35 0.04750 0.02853 0.000001000.00000 124 D36 0.05659 0.03128 0.000001000.00000 125 D37 0.05701 0.04206 0.000001000.00000 126 D38 0.05551 -0.00717 0.000001000.00000 127 D39 0.06460 -0.00442 0.000001000.00000 128 D40 0.06502 0.00636 0.000001000.00000 129 D41 0.11051 0.03048 0.000001000.00000 130 D42 -0.00090 0.06105 0.000001000.00000 131 D43 -0.07551 0.11829 0.000001000.00000 132 D44 0.16481 0.02539 0.000001000.00000 133 D45 0.05339 0.05597 0.000001000.00000 134 D46 -0.02121 0.11320 0.000001000.00000 135 D47 0.09029 0.02958 0.000001000.00000 136 D48 -0.02112 0.06016 0.000001000.00000 137 D49 -0.09573 0.11739 0.000001000.00000 138 D50 0.01333 0.06262 0.000001000.00000 139 D51 -0.08068 0.08409 0.000001000.00000 140 D52 -0.00428 -0.04437 0.000001000.00000 141 D53 0.00093 -0.01825 0.000001000.00000 142 D54 -0.00057 0.08655 0.000001000.00000 143 D55 0.00464 0.11267 0.000001000.00000 144 D56 -0.03908 -0.02566 0.000001000.00000 145 D57 -0.03387 0.00046 0.000001000.00000 146 D58 -0.06962 0.04208 0.000001000.00000 147 D59 -0.06441 0.06820 0.000001000.00000 148 D60 -0.02510 -0.09015 0.000001000.00000 149 D61 -0.02283 -0.08759 0.000001000.00000 150 D62 -0.01806 -0.09732 0.000001000.00000 151 D63 -0.01888 0.03291 0.000001000.00000 152 D64 -0.01660 0.03547 0.000001000.00000 153 D65 -0.01184 0.02574 0.000001000.00000 154 D66 -0.09691 0.03349 0.000001000.00000 155 D67 -0.09463 0.03605 0.000001000.00000 156 D68 -0.08986 0.02632 0.000001000.00000 157 D69 -0.10936 0.02379 0.000001000.00000 158 D70 -0.10709 0.02635 0.000001000.00000 159 D71 -0.10232 0.01662 0.000001000.00000 160 D72 -0.12542 0.05363 0.000001000.00000 161 D73 0.02156 0.02937 0.000001000.00000 162 D74 0.09045 -0.18931 0.000001000.00000 163 D75 -0.16924 0.10090 0.000001000.00000 164 D76 -0.02225 0.07664 0.000001000.00000 165 D77 0.04663 -0.14205 0.000001000.00000 166 D78 -0.08952 0.10995 0.000001000.00000 167 D79 0.05746 0.08569 0.000001000.00000 168 D80 0.12635 -0.13299 0.000001000.00000 169 D81 0.09247 -0.20002 0.000001000.00000 170 D82 0.08502 -0.14442 0.000001000.00000 171 D83 0.03840 0.02642 0.000001000.00000 172 D84 0.01845 0.02868 0.000001000.00000 173 D85 0.01764 0.01718 0.000001000.00000 174 D86 0.02888 0.02706 0.000001000.00000 175 D87 0.00892 0.02931 0.000001000.00000 176 D88 0.00811 0.01782 0.000001000.00000 177 D89 0.02417 0.01856 0.000001000.00000 178 D90 0.00422 0.02082 0.000001000.00000 179 D91 0.00341 0.00932 0.000001000.00000 180 D92 0.04390 -0.01211 0.000001000.00000 181 D93 0.07336 -0.01018 0.000001000.00000 182 D94 -0.00273 -0.06500 0.000001000.00000 183 D95 -0.15074 0.01045 0.000001000.00000 184 D96 0.18942 -0.14543 0.000001000.00000 185 D97 0.04142 -0.06998 0.000001000.00000 186 D98 -0.17543 0.02897 0.000001000.00000 187 D99 -0.18406 0.02654 0.000001000.00000 188 D100 0.07540 -0.06960 0.000001000.00000 189 D101 0.08836 -0.07125 0.000001000.00000 190 D102 -0.04530 0.01277 0.000001000.00000 191 D103 -0.05698 0.00646 0.000001000.00000 192 D104 -0.03288 0.03201 0.000001000.00000 193 D105 -0.04455 0.02570 0.000001000.00000 194 D106 -0.15402 0.05865 0.000001000.00000 195 D107 -0.17401 0.06947 0.000001000.00000 RFO step: Lambda0=8.721462765D-05 Lambda=-9.76337231D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03594370 RMS(Int)= 0.00359934 Iteration 2 RMS(Cart)= 0.00208074 RMS(Int)= 0.00150538 Iteration 3 RMS(Cart)= 0.00002560 RMS(Int)= 0.00150517 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00150517 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26342 -0.00064 0.00000 -0.00291 -0.00291 2.26051 R2 2.25786 -0.00073 0.00000 0.00213 0.00213 2.25999 R3 2.56909 -0.00426 0.00000 -0.05163 -0.05529 2.51379 R4 2.86922 0.00035 0.00000 0.01305 0.01258 2.88180 R5 2.76835 -0.00012 0.00000 0.00850 0.00596 2.77430 R6 2.68628 -0.00005 0.00000 -0.00491 -0.00260 2.68368 R7 2.86052 -0.00026 0.00000 0.00172 0.00123 2.86175 R8 2.62866 -0.00038 0.00000 -0.01272 -0.01488 2.61378 R9 2.02702 -0.00002 0.00000 -0.00045 -0.00045 2.02657 R10 2.03968 0.00059 0.00000 0.01086 0.01059 2.05028 R11 2.88856 0.00068 0.00000 0.01233 0.01063 2.89919 R12 2.87429 -0.00041 0.00000 -0.00617 -0.00655 2.86775 R13 3.89211 -0.00027 0.00000 -0.01666 -0.01644 3.87567 R14 2.57463 -0.00240 0.00000 -0.00752 -0.00928 2.56535 R15 2.02797 0.00047 0.00000 0.00466 0.00431 2.03228 R16 2.83511 0.00098 0.00000 0.00775 0.00832 2.84342 R17 5.64682 0.00053 0.00000 -0.09681 -0.09595 5.55087 R18 4.94753 -0.00027 0.00000 -0.15021 -0.14813 4.79940 R19 2.02439 -0.00007 0.00000 0.00055 0.00055 2.02493 R20 5.70646 -0.00020 0.00000 -0.14227 -0.14176 5.56470 R21 5.02319 -0.00014 0.00000 -0.03636 -0.03693 4.98626 R22 2.04414 0.00004 0.00000 -0.00044 -0.00044 2.04370 R23 2.05805 0.00009 0.00000 -0.00014 -0.00014 2.05790 R24 2.92403 0.00033 0.00000 0.00579 0.00457 2.92859 R25 2.04311 0.00002 0.00000 -0.00009 -0.00009 2.04302 R26 2.04787 0.00000 0.00000 0.00077 0.00077 2.04864 R27 2.21895 0.00145 0.00000 -0.00240 -0.00250 2.21645 R28 2.73320 -0.00167 0.00000 -0.00093 0.00546 2.73866 R29 1.98714 0.00249 0.00000 0.01057 0.01025 1.99738 A1 2.19945 0.00011 0.00000 0.00869 0.00851 2.20796 A2 2.23649 -0.00066 0.00000 -0.02121 -0.02128 2.21521 A3 1.84597 0.00054 0.00000 0.01240 0.01254 1.85851 A4 2.06231 0.00028 0.00000 -0.00183 -0.00445 2.05786 A5 2.35954 0.00028 0.00000 0.01029 0.00769 2.36723 A6 1.85906 -0.00055 0.00000 -0.00790 -0.00280 1.85626 A7 1.92751 0.00048 0.00000 0.01185 0.01094 1.93844 A8 2.06780 -0.00032 0.00000 -0.00832 -0.00819 2.05961 A9 2.09149 0.00011 0.00000 0.00600 0.00580 2.09730 A10 2.12252 0.00023 0.00000 0.00356 0.00336 2.12587 A11 1.95089 0.00017 0.00000 0.01120 0.01047 1.96136 A12 1.96675 0.00002 0.00000 -0.02876 -0.02808 1.93867 A13 1.61793 0.00010 0.00000 0.02227 0.02162 1.63955 A14 1.04125 -0.00038 0.00000 0.02614 0.02598 1.06723 A15 1.94918 -0.00011 0.00000 -0.00901 -0.00941 1.93977 A16 1.92271 -0.00013 0.00000 -0.00878 -0.00857 1.91414 A17 2.03364 0.00000 0.00000 0.01831 0.01901 2.05265 A18 2.35351 0.00040 0.00000 0.02988 0.03066 2.38418 A19 2.08235 -0.00053 0.00000 -0.02870 -0.02868 2.05367 A20 2.16247 0.00028 0.00000 -0.01169 -0.01103 2.15144 A21 1.57868 -0.00041 0.00000 0.01252 0.01395 1.59263 A22 1.93148 0.00002 0.00000 0.01986 0.02117 1.95265 A23 2.01962 0.00031 0.00000 0.03814 0.03731 2.05693 A24 1.99630 0.00011 0.00000 -0.01117 -0.01264 1.98366 A25 1.33305 0.00019 0.00000 0.00956 0.01002 1.34308 A26 1.16660 0.00002 0.00000 0.00498 0.00517 1.17177 A27 2.08653 0.00077 0.00000 0.01527 0.01403 2.10056 A28 2.09051 -0.00055 0.00000 -0.00986 -0.00931 2.08120 A29 2.09890 -0.00021 0.00000 -0.00270 -0.00224 2.09667 A30 1.92292 0.00009 0.00000 0.00250 0.00201 1.92493 A31 1.84962 0.00029 0.00000 0.01081 0.01127 1.86089 A32 1.99467 -0.00056 0.00000 -0.01542 -0.01556 1.97911 A33 1.84160 -0.00010 0.00000 0.00197 0.00193 1.84353 A34 1.93790 0.00017 0.00000 -0.00424 -0.00370 1.93419 A35 1.90869 0.00015 0.00000 0.00658 0.00612 1.91481 A36 1.96385 -0.00008 0.00000 0.00089 -0.00101 1.96284 A37 1.90443 0.00019 0.00000 0.01472 0.01567 1.92010 A38 1.88903 -0.00012 0.00000 -0.01376 -0.01361 1.87542 A39 1.91606 -0.00007 0.00000 -0.00053 0.00011 1.91617 A40 1.91061 0.00009 0.00000 -0.00271 -0.00237 1.90824 A41 1.87772 -0.00001 0.00000 0.00129 0.00105 1.87876 A42 2.07646 0.00009 0.00000 0.00469 0.00264 2.07910 A43 1.71992 0.00028 0.00000 0.02563 0.02396 1.74388 A44 1.82705 -0.00040 0.00000 -0.00555 -0.00383 1.82322 A45 1.72532 -0.00057 0.00000 -0.00613 -0.00576 1.71956 A46 2.18372 0.00041 0.00000 -0.01231 -0.01194 2.17178 A47 3.54697 -0.00012 0.00000 0.02008 0.02013 3.56710 A48 1.90756 0.00020 0.00000 0.01270 0.01314 1.92070 A49 0.81787 0.00002 0.00000 0.00330 0.00303 0.82091 A50 0.90939 0.00016 0.00000 0.01063 0.01070 0.92009 A51 2.72309 0.00028 0.00000 0.07743 0.07422 2.79731 A52 1.88360 -0.00004 0.00000 0.00935 0.00122 1.88482 A53 2.12306 0.00009 0.00000 -0.02010 -0.01331 2.10976 A54 1.38332 -0.00009 0.00000 0.03101 0.02799 1.41130 A55 1.04017 -0.00017 0.00000 -0.02941 -0.02877 1.01140 A56 4.00666 0.00005 0.00000 -0.01075 -0.01209 3.99457 A57 3.31191 -0.00018 0.00000 0.09001 0.08834 3.40026 A58 1.74768 -0.00027 0.00000 0.02261 0.02202 1.76970 A59 1.97603 -0.00024 0.00000 0.01484 0.01354 1.98957 D1 -2.91314 -0.00023 0.00000 -0.02438 -0.02582 -2.93896 D2 0.27918 -0.00003 0.00000 -0.02123 -0.02084 0.25834 D3 0.27347 -0.00014 0.00000 0.06856 0.06753 0.34100 D4 -1.56147 0.00034 0.00000 0.05864 0.05865 -1.50283 D5 2.81415 0.00014 0.00000 0.04594 0.04551 2.85966 D6 -2.92029 -0.00032 0.00000 0.06652 0.06369 -2.85660 D7 1.52795 0.00015 0.00000 0.05660 0.05480 1.58276 D8 -0.37960 -0.00004 0.00000 0.04390 0.04166 -0.33794 D9 3.00737 0.00011 0.00000 -0.00019 -0.00041 3.00696 D10 -0.07257 -0.00002 0.00000 -0.00813 -0.00708 -0.07964 D11 1.22083 -0.00017 0.00000 -0.14827 -0.15050 1.07034 D12 3.03929 -0.00025 0.00000 0.02529 0.02541 3.06470 D13 -0.27263 -0.00007 0.00000 -0.06472 -0.06293 -0.33556 D14 -1.99792 -0.00002 0.00000 -0.13920 -0.14285 -2.14076 D15 -0.17946 -0.00009 0.00000 0.03436 0.03306 -0.14641 D16 2.79181 0.00009 0.00000 -0.05565 -0.05528 2.73652 D17 2.93764 -0.00013 0.00000 0.00727 0.00694 2.94458 D18 0.72561 -0.00013 0.00000 0.03359 0.03352 0.75913 D19 -1.37363 -0.00019 0.00000 0.01020 0.01000 -1.36363 D20 -1.54095 -0.00056 0.00000 -0.01442 -0.01403 -1.55498 D21 -0.25929 0.00023 0.00000 0.03242 0.03220 -0.22710 D22 -2.47132 0.00023 0.00000 0.05874 0.05878 -2.41254 D23 1.71262 0.00017 0.00000 0.03535 0.03526 1.74788 D24 1.54530 -0.00020 0.00000 0.01073 0.01123 1.55653 D25 -0.13991 0.00002 0.00000 0.00668 0.00669 -0.13322 D26 2.87297 0.00012 0.00000 0.03043 0.03080 2.90377 D27 3.05806 -0.00034 0.00000 -0.01901 -0.01908 3.03897 D28 -0.21225 -0.00025 0.00000 0.00474 0.00503 -0.20722 D29 -0.79863 0.00016 0.00000 -0.06246 -0.06171 -0.86034 D30 -2.92977 0.00017 0.00000 -0.07278 -0.07238 -3.00214 D31 1.31492 0.00014 0.00000 -0.07469 -0.07446 1.24046 D32 -3.01157 0.00001 0.00000 -0.04695 -0.04626 -3.05784 D33 1.14047 0.00002 0.00000 -0.05728 -0.05693 1.08354 D34 -0.89803 -0.00001 0.00000 -0.05919 -0.05901 -0.95704 D35 1.04107 0.00030 0.00000 -0.04224 -0.04197 0.99910 D36 -1.09007 0.00031 0.00000 -0.05257 -0.05264 -1.14271 D37 -3.12857 0.00028 0.00000 -0.05448 -0.05472 3.09990 D38 0.40773 -0.00033 0.00000 -0.04954 -0.04962 0.35811 D39 -1.72340 -0.00032 0.00000 -0.05986 -0.06029 -1.78369 D40 2.52128 -0.00035 0.00000 -0.06177 -0.06237 2.45891 D41 -2.08986 -0.00032 0.00000 -0.06944 -0.06666 -2.15652 D42 -0.25800 -0.00031 0.00000 -0.04141 -0.04097 -0.29896 D43 1.78411 -0.00033 0.00000 -0.04624 -0.04451 1.73959 D44 -0.09333 -0.00013 0.00000 -0.04972 -0.04804 -0.14136 D45 1.73854 -0.00011 0.00000 -0.02169 -0.02234 1.71620 D46 -2.50254 -0.00013 0.00000 -0.02652 -0.02589 -2.52843 D47 2.15009 -0.00040 0.00000 -0.05475 -0.05296 2.09713 D48 -2.30123 -0.00039 0.00000 -0.02673 -0.02726 -2.32849 D49 -0.25912 -0.00041 0.00000 -0.03155 -0.03081 -0.28993 D50 2.84182 -0.00043 0.00000 -0.04345 -0.04233 2.79948 D51 1.22286 0.00012 0.00000 -0.00925 -0.00913 1.21373 D52 2.99172 -0.00041 0.00000 -0.02209 -0.02169 2.97002 D53 -0.02053 -0.00048 0.00000 -0.04542 -0.04550 -0.06603 D54 -0.36587 0.00000 0.00000 -0.03041 -0.03025 -0.39612 D55 2.90507 -0.00008 0.00000 -0.05375 -0.05406 2.85101 D56 0.92275 -0.00011 0.00000 -0.00785 -0.00669 0.91606 D57 -2.08950 -0.00019 0.00000 -0.03118 -0.03050 -2.12000 D58 0.94920 0.00010 0.00000 -0.01499 -0.01409 0.93511 D59 -2.06305 0.00003 0.00000 -0.03832 -0.03790 -2.10095 D60 2.43308 -0.00025 0.00000 -0.01665 -0.01607 2.41701 D61 -1.86600 -0.00017 0.00000 -0.00747 -0.00684 -1.87285 D62 0.23704 -0.00011 0.00000 -0.00098 -0.00082 0.23622 D63 -0.91745 0.00005 0.00000 -0.03200 -0.03208 -0.94952 D64 1.06665 0.00013 0.00000 -0.02282 -0.02284 1.04381 D65 -3.11349 0.00018 0.00000 -0.01633 -0.01682 -3.13031 D66 1.01595 0.00023 0.00000 -0.04330 -0.04417 0.97178 D67 3.00005 0.00031 0.00000 -0.03412 -0.03494 2.96511 D68 -1.18009 0.00036 0.00000 -0.02763 -0.02892 -1.20901 D69 0.68636 -0.00020 0.00000 -0.04808 -0.04870 0.63766 D70 2.67046 -0.00012 0.00000 -0.03890 -0.03947 2.63099 D71 -1.50968 -0.00007 0.00000 -0.03241 -0.03345 -1.54313 D72 1.32084 -0.00029 0.00000 0.14964 0.15188 1.47272 D73 -0.60135 -0.00016 0.00000 0.00564 0.00455 -0.59680 D74 3.07009 -0.00049 0.00000 0.02118 0.02136 3.09145 D75 -0.82164 0.00050 0.00000 0.17887 0.18068 -0.64096 D76 -2.74382 0.00063 0.00000 0.03487 0.03335 -2.71048 D77 0.92761 0.00030 0.00000 0.05041 0.05016 0.97777 D78 -2.78261 0.00009 0.00000 0.13231 0.13512 -2.64749 D79 1.57839 0.00023 0.00000 -0.01169 -0.01221 1.56618 D80 -1.03336 -0.00011 0.00000 0.00386 0.00460 -1.02875 D81 -0.07643 -0.00052 0.00000 0.02208 0.02240 -0.05402 D82 2.00303 -0.00022 0.00000 0.00458 0.00555 2.00858 D83 0.35647 -0.00005 0.00000 0.04641 0.04567 0.40214 D84 2.48102 0.00008 0.00000 0.06545 0.06514 2.54616 D85 -1.74469 0.00009 0.00000 0.06508 0.06507 -1.67962 D86 -1.83171 0.00013 0.00000 0.05875 0.05806 -1.77365 D87 0.29284 0.00026 0.00000 0.07779 0.07753 0.37037 D88 2.35032 0.00027 0.00000 0.07743 0.07746 2.42778 D89 2.42632 0.00006 0.00000 0.05486 0.05419 2.48051 D90 -1.73233 0.00020 0.00000 0.07389 0.07367 -1.65866 D91 0.32516 0.00020 0.00000 0.07353 0.07360 0.39875 D92 2.11663 0.00002 0.00000 0.01027 0.00782 2.12446 D93 1.62025 -0.00012 0.00000 0.00421 0.00185 1.62210 D94 0.33820 -0.00020 0.00000 -0.05077 -0.04910 0.28910 D95 3.06716 0.00006 0.00000 0.04722 0.04660 3.11376 D96 2.83039 -0.00007 0.00000 -0.06728 -0.06580 2.76458 D97 -0.72384 0.00018 0.00000 0.03071 0.02990 -0.69394 D98 3.04813 0.00005 0.00000 0.04124 0.04079 3.08891 D99 2.87720 -0.00019 0.00000 0.02406 0.02348 2.90068 D100 2.42479 -0.00038 0.00000 -0.04792 -0.05144 2.37335 D101 2.11009 -0.00057 0.00000 -0.05024 -0.05355 2.05655 D102 -1.19328 -0.00011 0.00000 0.00487 0.00556 -1.18772 D103 -1.46578 -0.00037 0.00000 -0.00892 -0.00845 -1.47423 D104 -1.43715 -0.00014 0.00000 0.00420 0.00504 -1.43211 D105 -1.70966 -0.00040 0.00000 -0.00959 -0.00897 -1.71863 D106 2.65256 0.00028 0.00000 0.08690 0.08534 2.73789 D107 2.36684 0.00018 0.00000 0.06445 0.06254 2.42938 Item Value Threshold Converged? Maximum Force 0.004262 0.000450 NO RMS Force 0.000511 0.000300 NO Maximum Displacement 0.150306 0.001800 NO RMS Displacement 0.036828 0.001200 NO Predicted change in Energy=-4.720643D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.634046 1.464206 -0.612349 2 8 0 0.864688 5.678861 -0.897558 3 6 0 0.902136 4.484265 -0.855209 4 6 0 0.236060 2.284650 -0.639014 5 8 0 -0.122180 3.653694 -1.029773 6 6 0 4.261926 3.843229 -1.268526 7 6 0 3.397095 4.228316 -0.086533 8 6 0 4.481627 1.669199 -0.330989 9 6 0 4.696042 2.532894 -1.356138 10 1 0 4.498874 4.568683 -2.021948 11 1 0 5.115948 2.181013 -2.277048 12 1 0 4.688493 0.628063 -0.503632 13 1 0 3.271180 5.302415 0.000608 14 6 0 4.246859 2.113530 1.087284 15 1 0 3.461056 1.524131 1.539741 16 1 0 5.151664 1.872168 1.643149 17 6 0 3.942988 3.627779 1.215419 18 1 0 3.242119 3.793496 2.021731 19 1 0 4.856545 4.157741 1.459980 20 6 0 2.139861 3.612422 -0.672184 21 1 0 2.492261 3.525251 -1.787485 22 6 0 1.615696 2.312593 -0.303423 23 1 0 2.032973 1.583039 0.337528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.482284 0.000000 3 C 3.396997 1.195934 0.000000 4 C 1.196212 3.461603 2.308399 0.000000 5 O 2.286943 2.256699 1.330242 1.468098 0.000000 6 C 5.482779 3.879226 3.445279 4.362689 4.394692 7 C 4.915983 3.029014 2.623203 3.751696 3.688521 8 C 5.127504 5.429607 4.583901 4.300989 5.061774 9 C 5.486816 4.978622 4.295636 4.524083 4.957617 10 H 6.162112 3.962834 3.782186 5.030001 4.814121 11 H 6.028885 5.675486 5.008273 5.148514 5.582335 12 H 5.388912 6.347222 5.415755 4.752555 5.707350 13 H 5.509841 2.596077 2.648426 4.327583 3.910864 14 C 5.208993 5.300026 4.536611 4.369886 5.093382 15 H 4.626548 5.472050 4.587619 3.965598 4.896634 16 H 6.223194 6.270907 5.578829 5.435217 6.175094 17 C 5.382474 4.259993 3.777280 4.357091 4.644044 18 H 5.233414 4.210585 3.772196 4.288656 4.544197 19 H 6.457264 4.879212 4.593916 5.409540 5.589332 20 C 3.508984 2.438654 1.524982 2.321323 2.290503 21 H 3.924621 2.842358 2.077822 2.819313 2.725055 22 C 2.424156 3.499825 2.351551 1.420140 2.312217 23 H 2.833615 4.434646 3.334444 2.162126 3.286610 6 7 8 9 10 6 C 0.000000 7 C 1.514375 0.000000 8 C 2.377740 2.790170 0.000000 9 C 1.383152 2.484676 1.357524 0.000000 10 H 1.072415 2.252909 3.356583 2.150957 0.000000 11 H 2.123542 3.456046 2.109848 1.071549 2.479279 12 H 3.332314 3.847532 1.075437 2.086913 4.227261 13 H 2.172902 1.084959 3.843878 3.397239 2.477161 14 C 2.922658 2.563644 1.504675 2.519513 3.969713 15 H 3.729071 3.156180 2.135940 3.305889 4.799166 16 H 3.626923 3.409068 2.094605 3.104815 4.596767 17 C 2.513587 1.534184 2.552949 2.894610 3.416849 18 H 3.445036 2.158208 3.403573 3.887545 4.304845 19 H 2.810201 2.127598 3.088846 3.255212 3.524290 20 C 2.216316 1.517547 3.062090 2.857837 2.881188 21 H 1.871401 2.050918 3.086079 2.455093 2.273812 22 C 3.205746 2.624961 2.937393 3.262709 4.044254 23 H 3.557541 3.006351 2.539734 3.295855 4.534520 11 12 13 14 15 11 H 0.000000 12 H 2.395699 0.000000 13 H 4.281826 4.910459 0.000000 14 C 3.475428 2.220961 3.507393 0.000000 15 H 4.211654 2.546549 4.084166 1.081477 0.000000 16 H 3.932506 2.524084 4.242730 1.088996 1.729155 17 C 3.958066 3.536837 2.175200 1.549745 2.182379 18 H 4.958914 4.299933 2.522424 2.169097 2.330292 19 H 4.235577 4.042603 2.439965 2.165506 2.981551 20 C 3.671731 3.928147 2.142103 3.127595 3.316493 21 H 2.988374 3.855570 2.638617 3.651832 4.001684 22 C 4.020482 3.509959 3.431049 2.982736 2.724753 23 H 4.086357 2.944711 3.934517 2.396842 1.867675 16 17 18 19 20 16 H 0.000000 17 C 2.173942 0.000000 18 H 2.735176 1.081119 0.000000 19 H 2.311815 1.084092 1.747744 0.000000 20 C 4.178541 2.610469 2.916322 3.496264 0.000000 21 H 4.644821 3.336548 3.891577 4.066437 1.172895 22 C 4.060319 3.074554 3.200728 4.125198 1.449238 23 H 3.393299 2.932544 3.030626 3.982656 2.269215 21 22 23 21 H 0.000000 22 C 2.107451 0.000000 23 H 2.915273 1.056970 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.709759 2.113105 0.045668 2 8 0 -1.834099 -2.276019 -0.198639 3 6 0 -1.637881 -1.109649 -0.021615 4 6 0 -1.969693 1.173387 0.058087 5 8 0 -2.562622 -0.167153 0.139933 6 6 0 1.650446 -1.069339 1.005628 7 6 0 0.965411 -1.128568 -0.343650 8 6 0 2.307017 1.162513 0.514305 9 6 0 2.225703 0.128356 1.389965 10 1 0 1.656598 -1.930193 1.645133 11 1 0 2.518205 0.264504 2.411788 12 1 0 2.611184 2.119688 0.898836 13 1 0 0.721000 -2.143658 -0.638596 14 6 0 2.271046 0.984132 -0.979325 15 1 0 1.658820 1.750991 -1.433970 16 1 0 3.282869 1.164952 -1.339091 17 6 0 1.804074 -0.426501 -1.419507 18 1 0 1.240863 -0.355065 -2.339566 19 1 0 2.671334 -1.047687 -1.612492 20 6 0 -0.286434 -0.422801 0.143921 21 1 0 -0.127789 -0.564453 1.297372 22 6 0 -0.567502 0.983759 -0.063159 23 1 0 0.045640 1.729729 -0.493010 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3243630 0.6595678 0.5338982 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 795.0820544892 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 4.22D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\final project\Dielsalder_react_prod_ENDO_Qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 -0.002615 -0.004698 -0.001120 Ang= -0.63 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.529701005 A.U. after 15 cycles NFock= 15 Conv=0.80D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000660691 -0.000847084 0.000297852 2 8 -0.000481953 0.002095826 0.000442303 3 6 0.014698934 0.008777411 0.001110141 4 6 0.000207462 -0.002146348 -0.001937415 5 8 -0.012307388 -0.009254352 -0.001755730 6 6 -0.000558234 0.003916142 0.002813630 7 6 0.001429928 0.003218274 0.002520110 8 6 0.001962519 -0.003248940 0.004905872 9 6 0.002124010 0.003425479 -0.008276559 10 1 -0.000738559 -0.000283100 -0.000597631 11 1 -0.001098040 -0.000922927 -0.000396985 12 1 -0.001381234 0.000449903 0.003508179 13 1 0.001288954 -0.002878702 -0.001687755 14 6 -0.001357487 -0.000754566 -0.001760422 15 1 0.000427365 -0.000089299 0.000374267 16 1 0.000147999 0.000265706 -0.000698342 17 6 -0.000577438 -0.000375876 -0.000339239 18 1 -0.000355407 -0.000058130 -0.000356793 19 1 -0.000062350 -0.000096926 0.000551728 20 6 0.000947076 -0.004811053 -0.000337996 21 1 -0.001819373 0.000840412 0.000441416 22 6 0.000185528 0.002002041 0.004001587 23 1 -0.002021619 0.000776107 -0.002822219 ------------------------------------------------------------------- Cartesian Forces: Max 0.014698934 RMS 0.003433876 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014339017 RMS 0.001379936 Search for a saddle point. Step number 88 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 84 85 87 88 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01406 0.00122 0.00297 0.00766 0.01086 Eigenvalues --- 0.01368 0.01563 0.01763 0.01894 0.02161 Eigenvalues --- 0.02412 0.02833 0.02938 0.03257 0.03442 Eigenvalues --- 0.03648 0.03937 0.04029 0.04045 0.04295 Eigenvalues --- 0.04398 0.04538 0.05122 0.05978 0.06659 Eigenvalues --- 0.06802 0.07787 0.08088 0.08252 0.09109 Eigenvalues --- 0.10885 0.12138 0.12599 0.12799 0.13505 Eigenvalues --- 0.13892 0.14905 0.16479 0.17489 0.18924 Eigenvalues --- 0.22384 0.22763 0.23681 0.25014 0.25454 Eigenvalues --- 0.26832 0.27463 0.28221 0.29013 0.29343 Eigenvalues --- 0.29694 0.30049 0.30691 0.31122 0.33656 Eigenvalues --- 0.34998 0.35557 0.35660 0.35896 0.45646 Eigenvalues --- 0.55273 0.85637 0.869961000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R17 D13 D16 R20 R21 1 0.35948 0.23479 0.23286 0.22451 0.18205 D96 A57 D46 A59 D6 1 -0.16919 -0.15876 0.14510 0.14436 0.13469 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00049 0.00383 -0.00190 -0.01406 2 R2 -0.00050 0.00695 -0.00036 0.00122 3 R3 -0.00134 -0.08790 -0.00149 0.00297 4 R4 0.00245 0.02072 0.00093 0.00766 5 R5 0.00938 0.04451 0.00053 0.01086 6 R6 0.00032 -0.04766 -0.00065 0.01368 7 R7 0.00771 0.00065 -0.00022 0.01563 8 R8 -0.01503 0.01677 -0.00003 0.01763 9 R9 -0.00049 0.00116 0.00008 0.01894 10 R10 -0.03263 -0.00698 -0.00017 0.02161 11 R11 0.01118 -0.00083 0.00021 0.02412 12 R12 -0.09466 -0.01637 0.00023 0.02833 13 R13 -0.21948 0.08636 -0.00042 0.02938 14 R14 -0.02462 -0.06239 0.00010 0.03257 15 R15 0.00295 0.00474 -0.00016 0.03442 16 R16 -0.03945 -0.00126 0.00050 0.03648 17 R17 -0.19019 0.35948 -0.00044 0.03937 18 R18 -0.14632 0.12640 -0.00011 0.04029 19 R19 -0.00051 -0.00039 -0.00034 0.04045 20 R20 -0.18208 0.22451 -0.00091 0.04295 21 R21 -0.11640 0.18205 0.00039 0.04398 22 R22 -0.00088 0.00217 0.00087 0.04538 23 R23 -0.00071 0.00427 -0.00007 0.05122 24 R24 -0.03470 0.00169 0.00075 0.05978 25 R25 -0.00089 0.00058 0.00107 0.06659 26 R26 -0.00083 0.00097 -0.00021 0.06802 27 R27 0.03671 -0.00426 -0.00077 0.07787 28 R28 0.02998 0.01374 0.00016 0.08088 29 R29 0.02259 0.04468 -0.00162 0.08252 30 A1 0.00178 0.02481 0.00200 0.09109 31 A2 -0.00408 -0.04239 0.00089 0.10885 32 A3 0.00327 0.01915 -0.00047 0.12138 33 A4 0.00054 -0.01759 -0.00102 0.12599 34 A5 -0.00100 0.03058 -0.00137 0.12799 35 A6 0.00154 -0.01302 -0.00185 0.13505 36 A7 0.00257 0.00843 -0.00028 0.13892 37 A8 -0.00159 0.00891 -0.00515 0.14905 38 A9 0.00128 -0.00240 0.00380 0.16479 39 A10 0.00029 -0.00803 -0.00402 0.17489 40 A11 -0.01081 0.01999 -0.00444 0.18924 41 A12 -0.01457 -0.00089 -0.00444 0.22384 42 A13 0.12767 -0.01338 -0.00187 0.22763 43 A14 0.06791 -0.00732 -0.00013 0.23681 44 A15 -0.00536 -0.02357 -0.00399 0.25014 45 A16 0.05655 0.01439 -0.00055 0.25454 46 A17 -0.13679 0.00800 -0.00583 0.26832 47 A18 -0.08060 -0.04974 -0.00311 0.27463 48 A19 -0.01297 -0.01851 0.00185 0.28221 49 A20 0.05375 0.01477 -0.00354 0.29013 50 A21 0.12182 -0.03131 -0.00377 0.29343 51 A22 0.14364 -0.05925 0.00119 0.29694 52 A23 -0.03821 0.00995 -0.00061 0.30049 53 A24 -0.03011 0.07540 -0.00006 0.30691 54 A25 -0.09652 -0.06125 -0.00062 0.31122 55 A26 -0.14061 -0.01958 0.00245 0.33656 56 A27 -0.02760 0.01862 -0.00015 0.34998 57 A28 0.01176 -0.02545 -0.00546 0.35557 58 A29 0.01508 0.00433 0.00162 0.35660 59 A30 0.02900 0.00414 0.00847 0.35896 60 A31 -0.00976 -0.01394 -0.00348 0.45646 61 A32 -0.03092 -0.00418 0.00348 0.55273 62 A33 -0.00548 -0.00287 0.00219 0.85637 63 A34 -0.00632 0.01911 0.00364 0.86996 64 A35 0.02537 -0.00362 0.000001000.00000 65 A36 0.00503 0.02737 0.000001000.00000 66 A37 -0.01942 -0.01817 0.000001000.00000 67 A38 0.01691 0.00156 0.000001000.00000 68 A39 -0.00078 -0.00983 0.000001000.00000 69 A40 -0.00189 0.00297 0.000001000.00000 70 A41 0.00041 -0.00479 0.000001000.00000 71 A42 0.09116 -0.01733 0.000001000.00000 72 A43 -0.05471 0.02596 0.000001000.00000 73 A44 -0.00329 -0.01945 0.000001000.00000 74 A45 -0.10261 0.06336 0.000001000.00000 75 A46 0.02588 -0.02628 0.000001000.00000 76 A47 -0.05800 0.00652 0.000001000.00000 77 A48 -0.02391 0.00452 0.000001000.00000 78 A49 0.04187 -0.04025 0.000001000.00000 79 A50 0.03770 -0.07578 0.000001000.00000 80 A51 -0.12431 0.08329 0.000001000.00000 81 A52 -0.00323 0.02382 0.000001000.00000 82 A53 0.03960 0.04668 0.000001000.00000 83 A54 0.00506 -0.06045 0.000001000.00000 84 A55 0.01844 -0.10273 0.000001000.00000 85 A56 0.03637 0.07049 0.000001000.00000 86 A57 -0.04884 -0.15876 0.000001000.00000 87 A58 -0.03855 0.12847 0.000001000.00000 88 A59 -0.04377 0.14436 0.000001000.00000 89 D1 0.02137 0.03378 0.000001000.00000 90 D2 0.00353 0.00609 0.000001000.00000 91 D3 -0.16616 0.10404 0.000001000.00000 92 D4 -0.04013 0.01798 0.000001000.00000 93 D5 -0.01622 0.01346 0.000001000.00000 94 D6 -0.14798 0.13469 0.000001000.00000 95 D7 -0.02195 0.04863 0.000001000.00000 96 D8 0.00196 0.04412 0.000001000.00000 97 D9 0.01086 -0.05050 0.000001000.00000 98 D10 -0.00522 -0.05120 0.000001000.00000 99 D11 0.18024 0.06923 0.000001000.00000 100 D12 -0.01364 0.07603 0.000001000.00000 101 D13 0.03520 0.23479 0.000001000.00000 102 D14 0.20067 0.06730 0.000001000.00000 103 D15 0.00679 0.07410 0.000001000.00000 104 D16 0.05563 0.23286 0.000001000.00000 105 D17 -0.02481 -0.07157 0.000001000.00000 106 D18 0.00183 -0.05493 0.000001000.00000 107 D19 0.09619 -0.05696 0.000001000.00000 108 D20 0.08695 0.00164 0.000001000.00000 109 D21 -0.02579 -0.12811 0.000001000.00000 110 D22 0.00085 -0.11147 0.000001000.00000 111 D23 0.09521 -0.11350 0.000001000.00000 112 D24 0.08598 -0.05490 0.000001000.00000 113 D25 -0.00275 -0.01424 0.000001000.00000 114 D26 -0.01006 -0.04146 0.000001000.00000 115 D27 -0.00177 0.04316 0.000001000.00000 116 D28 -0.00908 0.01595 0.000001000.00000 117 D29 -0.03149 0.06350 0.000001000.00000 118 D30 -0.01991 0.07023 0.000001000.00000 119 D31 -0.01957 0.08482 0.000001000.00000 120 D32 -0.00223 0.05576 0.000001000.00000 121 D33 0.00935 0.06249 0.000001000.00000 122 D34 0.00969 0.07708 0.000001000.00000 123 D35 0.04334 0.05053 0.000001000.00000 124 D36 0.05492 0.05726 0.000001000.00000 125 D37 0.05526 0.07185 0.000001000.00000 126 D38 0.05126 0.05088 0.000001000.00000 127 D39 0.06284 0.05761 0.000001000.00000 128 D40 0.06318 0.07221 0.000001000.00000 129 D41 0.10102 0.01918 0.000001000.00000 130 D42 0.00107 0.08409 0.000001000.00000 131 D43 -0.07771 0.12549 0.000001000.00000 132 D44 0.15791 0.03879 0.000001000.00000 133 D45 0.05796 0.10370 0.000001000.00000 134 D46 -0.02083 0.14510 0.000001000.00000 135 D47 0.08521 0.02581 0.000001000.00000 136 D48 -0.01474 0.09072 0.000001000.00000 137 D49 -0.09353 0.13212 0.000001000.00000 138 D50 0.01769 0.09540 0.000001000.00000 139 D51 -0.07411 0.07784 0.000001000.00000 140 D52 -0.00878 0.02798 0.000001000.00000 141 D53 -0.00118 0.05722 0.000001000.00000 142 D54 -0.00074 0.06148 0.000001000.00000 143 D55 0.00686 0.09072 0.000001000.00000 144 D56 -0.04324 -0.03566 0.000001000.00000 145 D57 -0.03564 -0.00642 0.000001000.00000 146 D58 -0.07612 0.00709 0.000001000.00000 147 D59 -0.06851 0.03632 0.000001000.00000 148 D60 -0.02912 -0.01870 0.000001000.00000 149 D61 -0.02651 -0.02755 0.000001000.00000 150 D62 -0.02027 -0.04411 0.000001000.00000 151 D63 -0.01801 0.01144 0.000001000.00000 152 D64 -0.01540 0.00259 0.000001000.00000 153 D65 -0.00915 -0.01397 0.000001000.00000 154 D66 -0.09618 0.06701 0.000001000.00000 155 D67 -0.09357 0.05816 0.000001000.00000 156 D68 -0.08732 0.04160 0.000001000.00000 157 D69 -0.10852 0.06994 0.000001000.00000 158 D70 -0.10590 0.06109 0.000001000.00000 159 D71 -0.09966 0.04452 0.000001000.00000 160 D72 -0.13901 0.06743 0.000001000.00000 161 D73 0.02192 0.06546 0.000001000.00000 162 D74 0.09214 -0.11719 0.000001000.00000 163 D75 -0.17956 0.08293 0.000001000.00000 164 D76 -0.01863 0.08095 0.000001000.00000 165 D77 0.05159 -0.10170 0.000001000.00000 166 D78 -0.10313 0.09894 0.000001000.00000 167 D79 0.05780 0.09696 0.000001000.00000 168 D80 0.12803 -0.08568 0.000001000.00000 169 D81 0.09632 -0.12503 0.000001000.00000 170 D82 0.08584 -0.09755 0.000001000.00000 171 D83 0.04295 -0.01117 0.000001000.00000 172 D84 0.02090 -0.02264 0.000001000.00000 173 D85 0.01982 -0.03247 0.000001000.00000 174 D86 0.03292 -0.02856 0.000001000.00000 175 D87 0.01087 -0.04003 0.000001000.00000 176 D88 0.00979 -0.04987 0.000001000.00000 177 D89 0.02807 -0.03410 0.000001000.00000 178 D90 0.00602 -0.04557 0.000001000.00000 179 D91 0.00494 -0.05540 0.000001000.00000 180 D92 0.04995 0.00801 0.000001000.00000 181 D93 0.07741 0.00941 0.000001000.00000 182 D94 -0.00573 -0.07666 0.000001000.00000 183 D95 -0.14784 -0.00266 0.000001000.00000 184 D96 0.18428 -0.16919 0.000001000.00000 185 D97 0.04217 -0.09519 0.000001000.00000 186 D98 -0.17444 0.01954 0.000001000.00000 187 D99 -0.18436 0.02844 0.000001000.00000 188 D100 0.08395 -0.09120 0.000001000.00000 189 D101 0.09549 -0.08726 0.000001000.00000 190 D102 -0.04875 0.00410 0.000001000.00000 191 D103 -0.06124 0.01172 0.000001000.00000 192 D104 -0.03717 0.02082 0.000001000.00000 193 D105 -0.04967 0.02844 0.000001000.00000 194 D106 -0.15346 0.08351 0.000001000.00000 195 D107 -0.17343 0.10752 0.000001000.00000 RFO step: Lambda0=2.531854105D-04 Lambda=-2.11373055D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01935872 RMS(Int)= 0.00159661 Iteration 2 RMS(Cart)= 0.00086857 RMS(Int)= 0.00057660 Iteration 3 RMS(Cart)= 0.00000321 RMS(Int)= 0.00057659 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00057659 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26051 0.00107 0.00000 0.00283 0.00283 2.26334 R2 2.25999 0.00209 0.00000 -0.00136 -0.00136 2.25862 R3 2.51379 0.01434 0.00000 0.04863 0.04730 2.56109 R4 2.88180 -0.00113 0.00000 -0.00780 -0.00793 2.87387 R5 2.77430 -0.00035 0.00000 -0.00220 -0.00313 2.77117 R6 2.68368 0.00188 0.00000 -0.00005 0.00077 2.68445 R7 2.86175 -0.00101 0.00000 -0.00258 -0.00268 2.85908 R8 2.61378 0.00133 0.00000 0.00942 0.00867 2.62244 R9 2.02657 0.00007 0.00000 0.00047 0.00047 2.02704 R10 2.05028 -0.00240 0.00000 -0.00691 -0.00708 2.04320 R11 2.89919 -0.00079 0.00000 -0.00629 -0.00709 2.89210 R12 2.86775 0.00040 0.00000 0.00351 0.00345 2.87120 R13 3.87567 0.00075 0.00000 0.00453 0.00466 3.88034 R14 2.56535 0.00707 0.00000 0.01240 0.01173 2.57708 R15 2.03228 -0.00092 0.00000 -0.00261 -0.00264 2.02964 R16 2.84342 -0.00164 0.00000 -0.00937 -0.00926 2.83416 R17 5.55087 0.00000 0.00000 0.07935 0.08006 5.63093 R18 4.79940 0.00131 0.00000 0.05915 0.05958 4.85898 R19 2.02493 0.00021 0.00000 -0.00022 -0.00022 2.02471 R20 5.56470 -0.00043 0.00000 0.02190 0.02194 5.58664 R21 4.98626 -0.00092 0.00000 0.01034 0.01013 4.99639 R22 2.04370 -0.00011 0.00000 0.00051 0.00051 2.04420 R23 2.05790 -0.00029 0.00000 -0.00002 -0.00002 2.05789 R24 2.92859 -0.00011 0.00000 -0.00008 -0.00086 2.92774 R25 2.04302 -0.00004 0.00000 0.00001 0.00001 2.04303 R26 2.04864 0.00002 0.00000 0.00004 0.00004 2.04867 R27 2.21645 -0.00044 0.00000 0.00941 0.00941 2.22586 R28 2.73866 0.00167 0.00000 -0.00711 -0.00457 2.73409 R29 1.99738 -0.00259 0.00000 0.00410 0.00424 2.00163 A1 2.20796 0.00018 0.00000 -0.00603 -0.00614 2.20182 A2 2.21521 0.00096 0.00000 0.01422 0.01415 2.22936 A3 1.85851 -0.00114 0.00000 -0.00808 -0.00793 1.85059 A4 2.05786 -0.00016 0.00000 0.00502 0.00408 2.06194 A5 2.36723 -0.00073 0.00000 -0.00278 -0.00372 2.36351 A6 1.85626 0.00087 0.00000 -0.00239 -0.00054 1.85572 A7 1.93844 -0.00212 0.00000 -0.00678 -0.00710 1.93135 A8 2.05961 0.00076 0.00000 0.00581 0.00582 2.06543 A9 2.09730 -0.00027 0.00000 -0.00263 -0.00263 2.09467 A10 2.12587 -0.00050 0.00000 -0.00321 -0.00322 2.12265 A11 1.96136 -0.00127 0.00000 -0.00926 -0.00949 1.95186 A12 1.93867 0.00138 0.00000 0.01613 0.01638 1.95505 A13 1.63955 -0.00081 0.00000 -0.01801 -0.01834 1.62121 A14 1.06723 -0.00066 0.00000 -0.02468 -0.02487 1.04236 A15 1.93977 0.00030 0.00000 0.00784 0.00758 1.94734 A16 1.91414 0.00054 0.00000 0.00373 0.00375 1.91789 A17 2.05265 -0.00037 0.00000 -0.00472 -0.00430 2.04835 A18 2.38418 -0.00033 0.00000 -0.01282 -0.01243 2.37175 A19 2.05367 0.00109 0.00000 0.01474 0.01450 2.06817 A20 2.15144 0.00021 0.00000 0.00985 0.01004 2.16148 A21 1.59263 0.00006 0.00000 -0.01510 -0.01453 1.57810 A22 1.95265 -0.00043 0.00000 -0.02161 -0.02144 1.93121 A23 2.05693 -0.00119 0.00000 -0.01715 -0.01778 2.03915 A24 1.98366 -0.00069 0.00000 -0.00720 -0.00788 1.97577 A25 1.34308 0.00002 0.00000 -0.01002 -0.00956 1.33352 A26 1.17177 0.00020 0.00000 0.00366 0.00383 1.17560 A27 2.10056 -0.00244 0.00000 -0.00849 -0.00908 2.09148 A28 2.08120 0.00189 0.00000 0.00727 0.00758 2.08877 A29 2.09667 0.00053 0.00000 0.00066 0.00094 2.09760 A30 1.92493 -0.00027 0.00000 -0.00204 -0.00218 1.92275 A31 1.86089 -0.00033 0.00000 -0.00177 -0.00168 1.85921 A32 1.97911 0.00077 0.00000 0.00602 0.00609 1.98520 A33 1.84353 0.00016 0.00000 0.00044 0.00045 1.84398 A34 1.93419 -0.00008 0.00000 -0.00214 -0.00193 1.93226 A35 1.91481 -0.00030 0.00000 -0.00088 -0.00113 1.91368 A36 1.96284 -0.00018 0.00000 0.00181 0.00120 1.96403 A37 1.92010 0.00001 0.00000 -0.00659 -0.00630 1.91380 A38 1.87542 0.00014 0.00000 0.00607 0.00612 1.88154 A39 1.91617 0.00011 0.00000 -0.00268 -0.00242 1.91375 A40 1.90824 -0.00003 0.00000 0.00274 0.00281 1.91105 A41 1.87876 -0.00004 0.00000 -0.00123 -0.00131 1.87745 A42 2.07910 -0.00150 0.00000 -0.00092 -0.00194 2.07717 A43 1.74388 -0.00085 0.00000 -0.01374 -0.01424 1.72964 A44 1.82322 0.00084 0.00000 0.00066 0.00122 1.82444 A45 1.71956 0.00045 0.00000 -0.00294 -0.00282 1.71674 A46 2.17178 0.00064 0.00000 0.00726 0.00773 2.17951 A47 3.56710 -0.00001 0.00000 -0.01308 -0.01302 3.55408 A48 1.92070 0.00016 0.00000 0.00057 0.00062 1.92131 A49 0.82091 -0.00013 0.00000 0.00053 0.00045 0.82136 A50 0.92009 0.00002 0.00000 -0.00203 -0.00200 0.91808 A51 2.79731 -0.00093 0.00000 -0.04512 -0.04539 2.75192 A52 1.88482 0.00141 0.00000 0.00815 0.00520 1.89002 A53 2.10976 -0.00073 0.00000 0.01460 0.01562 2.12538 A54 1.41130 -0.00069 0.00000 -0.01861 -0.02005 1.39125 A55 1.01140 0.00040 0.00000 -0.00730 -0.00743 1.00397 A56 3.99457 0.00068 0.00000 0.02275 0.02083 4.01540 A57 3.40026 -0.00023 0.00000 -0.09772 -0.09873 3.30153 A58 1.76970 0.00009 0.00000 0.01290 0.01300 1.78270 A59 1.98957 0.00026 0.00000 0.02585 0.02566 2.01523 D1 -2.93896 0.00010 0.00000 0.00654 0.00605 -2.93291 D2 0.25834 -0.00009 0.00000 0.00391 0.00404 0.26238 D3 0.34100 -0.00059 0.00000 -0.03272 -0.03314 0.30786 D4 -1.50283 -0.00008 0.00000 -0.02028 -0.02029 -1.52312 D5 2.85966 -0.00024 0.00000 -0.02085 -0.02091 2.83876 D6 -2.85660 -0.00043 0.00000 -0.03093 -0.03194 -2.88855 D7 1.58276 0.00008 0.00000 -0.01848 -0.01910 1.56366 D8 -0.33794 -0.00008 0.00000 -0.01905 -0.01971 -0.35765 D9 3.00696 -0.00004 0.00000 0.01085 0.01077 3.01773 D10 -0.07964 0.00038 0.00000 0.01320 0.01352 -0.06613 D11 1.07034 -0.00044 0.00000 0.08666 0.08573 1.15607 D12 3.06470 0.00024 0.00000 -0.02283 -0.02293 3.04177 D13 -0.33556 0.00047 0.00000 0.07489 0.07580 -0.25976 D14 -2.14076 -0.00093 0.00000 0.08408 0.08269 -2.05807 D15 -0.14641 -0.00025 0.00000 -0.02541 -0.02596 -0.17237 D16 2.73652 -0.00002 0.00000 0.07231 0.07276 2.80929 D17 2.94458 0.00029 0.00000 -0.00917 -0.00936 2.93522 D18 0.75913 -0.00020 0.00000 -0.02500 -0.02489 0.73424 D19 -1.36363 0.00019 0.00000 -0.01595 -0.01601 -1.37965 D20 -1.55498 0.00073 0.00000 -0.00359 -0.00339 -1.55838 D21 -0.22710 -0.00016 0.00000 -0.01032 -0.01050 -0.23760 D22 -2.41254 -0.00065 0.00000 -0.02615 -0.02604 -2.43857 D23 1.74788 -0.00026 0.00000 -0.01710 -0.01716 1.73072 D24 1.55653 0.00028 0.00000 -0.00474 -0.00454 1.55199 D25 -0.13322 0.00012 0.00000 0.00034 0.00035 -0.13287 D26 2.90377 -0.00012 0.00000 -0.00571 -0.00563 2.89814 D27 3.03897 0.00057 0.00000 0.00150 0.00150 3.04047 D28 -0.20722 0.00033 0.00000 -0.00455 -0.00448 -0.21170 D29 -0.86034 -0.00007 0.00000 0.02844 0.02867 -0.83167 D30 -3.00214 -0.00008 0.00000 0.03541 0.03550 -2.96665 D31 1.24046 -0.00012 0.00000 0.03697 0.03700 1.27746 D32 -3.05784 0.00034 0.00000 0.02245 0.02273 -3.03510 D33 1.08354 0.00032 0.00000 0.02942 0.02956 1.11310 D34 -0.95704 0.00028 0.00000 0.03098 0.03106 -0.92598 D35 0.99910 -0.00039 0.00000 0.01379 0.01390 1.01300 D36 -1.14271 -0.00041 0.00000 0.02076 0.02073 -1.12198 D37 3.09990 -0.00044 0.00000 0.02232 0.02223 3.12212 D38 0.35811 0.00032 0.00000 0.00812 0.00822 0.36634 D39 -1.78369 0.00031 0.00000 0.01509 0.01505 -1.76865 D40 2.45891 0.00027 0.00000 0.01665 0.01655 2.47546 D41 -2.15652 0.00204 0.00000 0.04340 0.04427 -2.11225 D42 -0.29896 0.00083 0.00000 0.02493 0.02503 -0.27394 D43 1.73959 0.00180 0.00000 0.03238 0.03292 1.77251 D44 -0.14136 0.00044 0.00000 0.02651 0.02703 -0.11434 D45 1.71620 -0.00077 0.00000 0.00804 0.00779 1.72398 D46 -2.52843 0.00019 0.00000 0.01548 0.01568 -2.51276 D47 2.09713 0.00105 0.00000 0.03711 0.03765 2.13478 D48 -2.32849 -0.00016 0.00000 0.01864 0.01841 -2.31009 D49 -0.28993 0.00080 0.00000 0.02608 0.02630 -0.26364 D50 2.79948 0.00081 0.00000 0.02353 0.02391 2.82340 D51 1.21373 -0.00081 0.00000 0.01756 0.01748 1.23121 D52 2.97002 0.00018 0.00000 -0.01141 -0.01154 2.95848 D53 -0.06603 0.00034 0.00000 -0.00569 -0.00593 -0.07196 D54 -0.39612 0.00059 0.00000 0.02542 0.02550 -0.37062 D55 2.85101 0.00075 0.00000 0.03114 0.03111 2.88212 D56 0.91606 0.00062 0.00000 0.00170 0.00229 0.91835 D57 -2.12000 0.00079 0.00000 0.00741 0.00790 -2.11210 D58 0.93511 0.00064 0.00000 0.01991 0.01998 0.95509 D59 -2.10095 0.00081 0.00000 0.02562 0.02559 -2.07536 D60 2.41701 -0.00017 0.00000 -0.01848 -0.01827 2.39874 D61 -1.87285 -0.00030 0.00000 -0.01992 -0.01972 -1.89256 D62 0.23622 -0.00043 0.00000 -0.01858 -0.01859 0.21763 D63 -0.94952 0.00052 0.00000 0.02226 0.02202 -0.92750 D64 1.04381 0.00039 0.00000 0.02082 0.02058 1.06438 D65 -3.13031 0.00026 0.00000 0.02216 0.02171 -3.10860 D66 0.97178 -0.00020 0.00000 0.01023 0.00987 0.98165 D67 2.96511 -0.00032 0.00000 0.00879 0.00842 2.97353 D68 -1.20901 -0.00046 0.00000 0.01013 0.00956 -1.19945 D69 0.63766 0.00030 0.00000 0.00888 0.00893 0.64659 D70 2.63099 0.00018 0.00000 0.00744 0.00749 2.63848 D71 -1.54313 0.00004 0.00000 0.00879 0.00862 -1.53451 D72 1.47272 0.00048 0.00000 -0.09508 -0.09437 1.37835 D73 -0.59680 -0.00073 0.00000 -0.00381 -0.00460 -0.60140 D74 3.09145 -0.00012 0.00000 -0.04913 -0.04893 3.04253 D75 -0.64096 -0.00058 0.00000 -0.10172 -0.10098 -0.74195 D76 -2.71048 -0.00179 0.00000 -0.01045 -0.01122 -2.72169 D77 0.97777 -0.00119 0.00000 -0.05578 -0.05554 0.92223 D78 -2.64749 0.00067 0.00000 -0.07959 -0.07855 -2.72604 D79 1.56618 -0.00053 0.00000 0.01168 0.01121 1.57740 D80 -1.02875 0.00007 0.00000 -0.03365 -0.03311 -1.06186 D81 -0.05402 -0.00012 0.00000 -0.05249 -0.05187 -0.10589 D82 2.00858 0.00027 0.00000 -0.03503 -0.03427 1.97432 D83 0.40214 -0.00017 0.00000 -0.00918 -0.00938 0.39276 D84 2.54616 -0.00021 0.00000 -0.01834 -0.01839 2.52776 D85 -1.67962 -0.00022 0.00000 -0.01978 -0.01975 -1.69936 D86 -1.77365 -0.00033 0.00000 -0.00936 -0.00960 -1.78325 D87 0.37037 -0.00037 0.00000 -0.01852 -0.01861 0.35176 D88 2.42778 -0.00038 0.00000 -0.01997 -0.01996 2.40782 D89 2.48051 -0.00030 0.00000 -0.00812 -0.00834 2.47217 D90 -1.65866 -0.00034 0.00000 -0.01728 -0.01735 -1.67601 D91 0.39875 -0.00035 0.00000 -0.01872 -0.01870 0.38005 D92 2.12446 -0.00169 0.00000 -0.00576 -0.00679 2.11766 D93 1.62210 -0.00110 0.00000 -0.00224 -0.00325 1.61885 D94 0.28910 0.00096 0.00000 0.03069 0.03130 0.32040 D95 3.11376 0.00017 0.00000 -0.02776 -0.02766 3.08609 D96 2.76458 0.00034 0.00000 0.03937 0.03974 2.80432 D97 -0.69394 -0.00045 0.00000 -0.01908 -0.01923 -0.71317 D98 3.08891 0.00053 0.00000 -0.02233 -0.02284 3.06608 D99 2.90068 0.00103 0.00000 -0.01612 -0.01638 2.88430 D100 2.37335 0.00119 0.00000 0.03603 0.03444 2.40780 D101 2.05655 0.00161 0.00000 0.03614 0.03461 2.09115 D102 -1.18772 0.00020 0.00000 0.00058 0.00072 -1.18700 D103 -1.47423 0.00060 0.00000 0.00346 0.00375 -1.47048 D104 -1.43211 0.00040 0.00000 0.00398 0.00407 -1.42804 D105 -1.71863 0.00081 0.00000 0.00686 0.00711 -1.71152 D106 2.73789 -0.00094 0.00000 -0.05654 -0.05738 2.68051 D107 2.42938 -0.00070 0.00000 -0.04757 -0.04806 2.38132 Item Value Threshold Converged? Maximum Force 0.014339 0.000450 NO RMS Force 0.001380 0.000300 NO Maximum Displacement 0.104333 0.001800 NO RMS Displacement 0.019779 0.001200 NO Predicted change in Energy=-1.075326D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.634517 1.461183 -0.654950 2 8 0 0.883398 5.689391 -0.918178 3 6 0 0.922438 4.495834 -0.868882 4 6 0 0.229837 2.290273 -0.656036 5 8 0 -0.119198 3.652728 -1.071174 6 6 0 4.235851 3.842798 -1.271496 7 6 0 3.402752 4.229222 -0.069138 8 6 0 4.500569 1.673612 -0.326475 9 6 0 4.682180 2.532497 -1.370073 10 1 0 4.443664 4.566651 -2.035340 11 1 0 5.074611 2.174329 -2.300490 12 1 0 4.695292 0.628986 -0.482677 13 1 0 3.285200 5.301039 0.010935 14 6 0 4.269244 2.115058 1.088069 15 1 0 3.491669 1.516339 1.543136 16 1 0 5.179627 1.881679 1.638186 17 6 0 3.949797 3.624764 1.226080 18 1 0 3.238034 3.774115 2.026026 19 1 0 4.853611 4.163397 1.487405 20 6 0 2.140904 3.612782 -0.648994 21 1 0 2.499176 3.508080 -1.766164 22 6 0 1.594598 2.329633 -0.263818 23 1 0 2.021130 1.577250 0.347676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.500122 0.000000 3 C 3.417453 1.195213 0.000000 4 C 1.197707 3.471291 2.321529 0.000000 5 O 2.289469 2.275215 1.355269 1.466441 0.000000 6 C 5.456437 3.843655 3.401068 4.340192 4.363795 7 C 4.929986 3.033168 2.619662 3.764487 3.706826 8 C 5.149964 5.436959 4.589353 4.327589 5.080721 9 C 5.470501 4.959933 4.271012 4.515736 4.939381 10 H 6.110428 3.896677 3.710077 4.984045 4.752324 11 H 5.984190 5.642049 4.967840 5.117568 5.538280 12 H 5.397138 6.350425 5.416280 4.767621 5.715651 13 H 5.527394 2.604366 2.646711 4.341060 3.934186 14 C 5.245240 5.316469 4.549600 4.403341 5.126908 15 H 4.675472 5.502318 4.614777 4.009349 4.943393 16 H 6.264149 6.284207 5.589531 5.470907 6.209251 17 C 5.406967 4.273562 3.783190 4.377365 4.672781 18 H 5.247280 4.228585 3.776686 4.294705 4.569288 19 H 6.481605 4.886520 4.595294 5.429753 5.615687 20 C 3.511748 2.442558 1.520786 2.324059 2.299542 21 H 3.904436 2.843931 2.065643 2.804521 2.712899 22 C 2.424076 3.495993 2.347409 1.420548 2.310736 23 H 2.840985 4.450453 3.347428 2.173608 3.301780 6 7 8 9 10 6 C 0.000000 7 C 1.512958 0.000000 8 C 2.380863 2.793308 0.000000 9 C 1.387737 2.491634 1.363731 0.000000 10 H 1.072664 2.250179 3.360526 2.153428 0.000000 11 H 2.132167 3.463615 2.115887 1.071430 2.488293 12 H 3.340944 3.847515 1.074039 2.100237 4.240198 13 H 2.162136 1.081213 3.840468 3.394636 2.463454 14 C 2.924679 2.561177 1.499773 2.527298 3.974471 15 H 3.726711 3.157067 2.130273 3.307066 4.797519 16 H 3.633587 3.403410 2.089092 3.117795 4.609286 17 C 2.523342 1.530431 2.553580 2.910231 3.430440 18 H 3.445869 2.150342 3.397112 3.893669 4.310029 19 H 2.845338 2.128885 3.100617 3.294602 3.569370 20 C 2.197549 1.519373 3.071224 2.853954 2.852109 21 H 1.836510 2.053385 3.073036 2.423665 2.230260 22 C 3.206447 2.629784 2.979758 3.286049 4.032334 23 H 3.558007 3.019201 2.571261 3.308224 4.525921 11 12 13 14 15 11 H 0.000000 12 H 2.415866 0.000000 13 H 4.280303 4.905108 0.000000 14 C 3.483455 2.203898 3.504145 0.000000 15 H 4.208577 2.517941 4.088303 1.081746 0.000000 16 H 3.950930 2.510355 4.234244 1.088987 1.729656 17 C 3.975634 3.528498 2.174434 1.549292 2.180793 18 H 4.964985 4.278905 2.528698 2.166940 2.322728 19 H 4.284084 4.049487 2.436002 2.167175 2.977399 20 C 3.661041 3.931361 2.143626 3.128961 3.320403 21 H 2.949112 3.841802 2.643977 3.635972 3.987925 22 C 4.035176 3.543220 3.429705 3.004559 2.743248 23 H 4.085711 2.956321 3.946882 2.427228 1.896132 16 17 18 19 20 16 H 0.000000 17 C 2.172708 0.000000 18 H 2.738889 1.081122 0.000000 19 H 2.309817 1.084111 1.746924 0.000000 20 C 4.178726 2.605406 2.895766 3.496593 0.000000 21 H 4.628131 3.327377 3.872647 4.069215 1.177875 22 C 4.082979 3.073129 3.167143 4.129242 1.446818 23 H 3.425521 2.946805 3.020584 4.001261 2.269601 21 22 23 21 H 0.000000 22 C 2.112829 0.000000 23 H 2.902577 1.059215 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.713697 2.119757 0.048013 2 8 0 -1.825017 -2.285082 -0.194353 3 6 0 -1.625134 -1.118854 -0.025557 4 6 0 -1.977986 1.174658 0.043681 5 8 0 -2.569678 -0.162907 0.149828 6 6 0 1.610839 -1.062524 1.019699 7 6 0 0.974189 -1.127526 -0.351247 8 6 0 2.322424 1.155572 0.527555 9 6 0 2.194805 0.131388 1.418915 10 1 0 1.578200 -1.916841 1.667530 11 1 0 2.449321 0.279023 2.449152 12 1 0 2.616575 2.121002 0.894948 13 1 0 0.737532 -2.143095 -0.636964 14 6 0 2.304497 0.974368 -0.961124 15 1 0 1.708536 1.749459 -1.423983 16 1 0 3.323756 1.142149 -1.305874 17 6 0 1.825976 -0.428143 -1.413104 18 1 0 1.262775 -0.341501 -2.331866 19 1 0 2.686224 -1.056375 -1.614586 20 6 0 -0.284281 -0.415167 0.114897 21 1 0 -0.130294 -0.537717 1.276216 22 6 0 -0.580462 0.981077 -0.121875 23 1 0 0.045315 1.740650 -0.513523 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3189594 0.6577074 0.5329469 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 794.0822111329 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 4.19D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\final project\Dielsalder_react_prod_ENDO_Qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.001153 0.003318 0.000374 Ang= 0.40 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.530660320 A.U. after 15 cycles NFock= 15 Conv=0.44D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000676670 0.000458520 -0.000026459 2 8 -0.000126893 -0.000634436 0.000242930 3 6 -0.001396791 -0.001453528 -0.000503949 4 6 -0.000299749 0.000203957 -0.000041167 5 8 0.001794862 0.001562215 0.000440787 6 6 0.000171895 0.001813929 -0.000466641 7 6 0.000249386 0.000868146 -0.000317999 8 6 0.001418992 0.001496271 -0.003282495 9 6 0.000697710 -0.003189659 0.001946820 10 1 -0.000218952 0.000033269 -0.000007203 11 1 -0.001073521 -0.000370160 -0.000212959 12 1 0.000575091 0.000131072 0.001119812 13 1 0.000255637 -0.000509610 -0.000335621 14 6 -0.000996822 0.000866469 0.000113804 15 1 0.000283715 -0.000171543 0.000236261 16 1 -0.000026961 0.000219905 -0.000187960 17 6 -0.000239180 -0.000232966 0.000751730 18 1 -0.000174540 0.000057811 -0.000140630 19 1 0.000009002 -0.000218123 0.000010208 20 6 -0.001658279 -0.003614771 0.003122517 21 1 0.000401812 0.000406298 -0.000777698 22 6 0.002395816 0.000120273 0.001541879 23 1 -0.002718900 0.002156660 -0.003225967 ------------------------------------------------------------------- Cartesian Forces: Max 0.003614771 RMS 0.001254992 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003494443 RMS 0.000506180 Search for a saddle point. Step number 89 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 84 85 86 87 88 89 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01450 0.00177 0.00248 0.00775 0.01194 Eigenvalues --- 0.01376 0.01601 0.01769 0.01913 0.02174 Eigenvalues --- 0.02427 0.02816 0.02921 0.03253 0.03408 Eigenvalues --- 0.03613 0.03957 0.03998 0.04059 0.04303 Eigenvalues --- 0.04398 0.04550 0.05115 0.05956 0.06656 Eigenvalues --- 0.06780 0.07783 0.08086 0.08233 0.09073 Eigenvalues --- 0.10855 0.12131 0.12588 0.12789 0.13494 Eigenvalues --- 0.13851 0.15001 0.16462 0.17441 0.18879 Eigenvalues --- 0.22436 0.22760 0.23631 0.25159 0.25568 Eigenvalues --- 0.26873 0.27546 0.28418 0.29003 0.29381 Eigenvalues --- 0.29705 0.30053 0.30694 0.31123 0.33688 Eigenvalues --- 0.34989 0.35586 0.35661 0.36168 0.45733 Eigenvalues --- 0.55141 0.85638 0.870401000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R17 D16 D13 R20 A57 1 0.37874 0.25049 0.24552 0.22256 -0.18240 R21 D96 A59 D81 R18 1 0.16031 -0.15547 0.15183 -0.14203 0.13882 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00039 0.00328 0.00054 -0.01450 2 R2 -0.00044 0.00637 -0.00092 0.00177 3 R3 -0.00826 -0.08597 0.00059 0.00248 4 R4 0.00201 0.02184 0.00011 0.00775 5 R5 0.00323 0.04538 -0.00037 0.01194 6 R6 0.00541 -0.04899 -0.00025 0.01376 7 R7 0.00693 0.00452 -0.00078 0.01601 8 R8 -0.01775 0.02174 0.00015 0.01769 9 R9 -0.00041 0.00108 0.00016 0.01913 10 R10 -0.03371 -0.00906 -0.00033 0.02174 11 R11 0.00747 -0.00460 0.00007 0.02427 12 R12 -0.09416 -0.01578 -0.00041 0.02816 13 R13 -0.22135 0.07776 -0.00031 0.02921 14 R14 -0.02621 -0.06651 0.00061 0.03253 15 R15 0.00345 0.00263 -0.00111 0.03408 16 R16 -0.03892 -0.00043 0.00058 0.03613 17 R17 -0.19107 0.37874 -0.00019 0.03957 18 R18 -0.14394 0.13882 0.00040 0.03998 19 R19 -0.00044 -0.00035 -0.00043 0.04059 20 R20 -0.18846 0.22256 -0.00048 0.04303 21 R21 -0.12118 0.16031 0.00048 0.04398 22 R22 -0.00075 0.00252 0.00022 0.04550 23 R23 -0.00061 0.00387 -0.00013 0.05115 24 R24 -0.03874 0.00127 -0.00006 0.05956 25 R25 -0.00076 0.00077 -0.00018 0.06656 26 R26 -0.00071 0.00107 -0.00030 0.06780 27 R27 0.03397 0.00997 -0.00017 0.07783 28 R28 0.04223 0.00087 -0.00015 0.08086 29 R29 0.02246 0.04079 -0.00049 0.08233 30 A1 0.00028 0.02374 -0.00001 0.09073 31 A2 -0.00450 -0.04174 0.00021 0.10855 32 A3 0.00499 0.01961 -0.00026 0.12131 33 A4 -0.00502 -0.01510 -0.00022 0.12588 34 A5 -0.00653 0.03222 -0.00009 0.12789 35 A6 0.01250 -0.01677 0.00035 0.13494 36 A7 0.00034 0.00880 0.00036 0.13851 37 A8 -0.00079 0.00917 0.00070 0.15001 38 A9 0.00081 -0.00320 0.00034 0.16462 39 A10 -0.00002 -0.00707 -0.00022 0.17441 40 A11 -0.01082 0.01324 -0.00056 0.18879 41 A12 -0.01281 -0.00002 0.00015 0.22436 42 A13 0.12745 -0.02053 -0.00094 0.22760 43 A14 0.06829 -0.01955 -0.00042 0.23631 44 A15 -0.00651 -0.01705 0.00105 0.25159 45 A16 0.05794 0.01440 0.00286 0.25568 46 A17 -0.13583 0.01179 -0.00004 0.26873 47 A18 -0.07794 -0.04423 -0.00121 0.27546 48 A19 -0.01124 -0.01513 -0.00256 0.28418 49 A20 0.05427 0.01462 -0.00102 0.29003 50 A21 0.12497 -0.04013 -0.00053 0.29381 51 A22 0.14812 -0.07300 0.00054 0.29705 52 A23 -0.04150 0.00955 -0.00058 0.30053 53 A24 -0.03326 0.06671 -0.00028 0.30694 54 A25 -0.09544 -0.06394 0.00024 0.31123 55 A26 -0.13888 -0.01788 -0.00152 0.33688 56 A27 -0.02958 0.01913 -0.00102 0.34989 57 A28 0.01313 -0.02595 0.00015 0.35586 58 A29 0.01582 0.00410 0.00009 0.35661 59 A30 0.02776 0.00184 -0.00223 0.36168 60 A31 -0.00922 -0.01173 0.00320 0.45733 61 A32 -0.02986 -0.00143 -0.00099 0.55141 62 A33 -0.00520 -0.00255 -0.00014 0.85638 63 A34 -0.00543 0.01790 -0.00158 0.87040 64 A35 0.02378 -0.00545 0.000001000.00000 65 A36 0.00411 0.02572 0.000001000.00000 66 A37 -0.01858 -0.01611 0.000001000.00000 67 A38 0.01649 0.00158 0.000001000.00000 68 A39 0.00021 -0.00930 0.000001000.00000 69 A40 -0.00247 0.00265 0.000001000.00000 70 A41 0.00035 -0.00563 0.000001000.00000 71 A42 0.08670 -0.01028 0.000001000.00000 72 A43 -0.05986 0.01905 0.000001000.00000 73 A44 0.00041 -0.01936 0.000001000.00000 74 A45 -0.10246 0.05152 0.000001000.00000 75 A46 0.02564 -0.02403 0.000001000.00000 76 A47 -0.05945 -0.00030 0.000001000.00000 77 A48 -0.02056 0.00967 0.000001000.00000 78 A49 0.04224 -0.03558 0.000001000.00000 79 A50 0.03974 -0.06569 0.000001000.00000 80 A51 -0.12645 0.07248 0.000001000.00000 81 A52 -0.01837 0.03128 0.000001000.00000 82 A53 0.04617 0.03720 0.000001000.00000 83 A54 0.00278 -0.06060 0.000001000.00000 84 A55 0.02041 -0.10616 0.000001000.00000 85 A56 0.02780 0.06849 0.000001000.00000 86 A57 -0.05318 -0.18240 0.000001000.00000 87 A58 -0.04037 0.13424 0.000001000.00000 88 A59 -0.04430 0.15183 0.000001000.00000 89 D1 0.01869 0.02480 0.000001000.00000 90 D2 0.00421 -0.00425 0.000001000.00000 91 D3 -0.16859 0.09782 0.000001000.00000 92 D4 -0.03737 0.02820 0.000001000.00000 93 D5 -0.01682 0.01853 0.000001000.00000 94 D6 -0.15361 0.13020 0.000001000.00000 95 D7 -0.02239 0.06058 0.000001000.00000 96 D8 -0.00183 0.05091 0.000001000.00000 97 D9 0.01037 -0.03481 0.000001000.00000 98 D10 -0.00300 -0.04111 0.000001000.00000 99 D11 0.17271 0.07081 0.000001000.00000 100 D12 -0.01258 0.06313 0.000001000.00000 101 D13 0.04060 0.24552 0.000001000.00000 102 D14 0.18981 0.07577 0.000001000.00000 103 D15 0.00452 0.06809 0.000001000.00000 104 D16 0.05769 0.25049 0.000001000.00000 105 D17 -0.02512 -0.07650 0.000001000.00000 106 D18 0.00229 -0.06418 0.000001000.00000 107 D19 0.09429 -0.06706 0.000001000.00000 108 D20 0.08547 -0.01248 0.000001000.00000 109 D21 -0.02500 -0.11578 0.000001000.00000 110 D22 0.00242 -0.10346 0.000001000.00000 111 D23 0.09441 -0.10634 0.000001000.00000 112 D24 0.08560 -0.05176 0.000001000.00000 113 D25 -0.00205 -0.00918 0.000001000.00000 114 D26 -0.00760 -0.03704 0.000001000.00000 115 D27 -0.00219 0.03068 0.000001000.00000 116 D28 -0.00774 0.00282 0.000001000.00000 117 D29 -0.02971 0.06494 0.000001000.00000 118 D30 -0.01946 0.07078 0.000001000.00000 119 D31 -0.01911 0.08530 0.000001000.00000 120 D32 -0.00003 0.06077 0.000001000.00000 121 D33 0.01021 0.06661 0.000001000.00000 122 D34 0.01056 0.08113 0.000001000.00000 123 D35 0.04574 0.04573 0.000001000.00000 124 D36 0.05599 0.05157 0.000001000.00000 125 D37 0.05634 0.06609 0.000001000.00000 126 D38 0.05387 0.03547 0.000001000.00000 127 D39 0.06412 0.04131 0.000001000.00000 128 D40 0.06447 0.05583 0.000001000.00000 129 D41 0.10713 0.03049 0.000001000.00000 130 D42 -0.00036 0.08161 0.000001000.00000 131 D43 -0.07580 0.12380 0.000001000.00000 132 D44 0.16172 0.03941 0.000001000.00000 133 D45 0.05423 0.09053 0.000001000.00000 134 D46 -0.02121 0.13272 0.000001000.00000 135 D47 0.08804 0.03919 0.000001000.00000 136 D48 -0.01945 0.09031 0.000001000.00000 137 D49 -0.09489 0.13251 0.000001000.00000 138 D50 0.01483 0.09156 0.000001000.00000 139 D51 -0.07882 0.08667 0.000001000.00000 140 D52 -0.00605 0.01252 0.000001000.00000 141 D53 -0.00027 0.04244 0.000001000.00000 142 D54 -0.00096 0.07172 0.000001000.00000 143 D55 0.00482 0.10163 0.000001000.00000 144 D56 -0.04039 -0.03684 0.000001000.00000 145 D57 -0.03461 -0.00692 0.000001000.00000 146 D58 -0.07056 0.00948 0.000001000.00000 147 D59 -0.06478 0.03940 0.000001000.00000 148 D60 -0.02662 -0.03755 0.000001000.00000 149 D61 -0.02406 -0.04592 0.000001000.00000 150 D62 -0.01887 -0.06170 0.000001000.00000 151 D63 -0.01883 0.01828 0.000001000.00000 152 D64 -0.01627 0.00991 0.000001000.00000 153 D65 -0.01108 -0.00587 0.000001000.00000 154 D66 -0.09601 0.06363 0.000001000.00000 155 D67 -0.09345 0.05526 0.000001000.00000 156 D68 -0.08826 0.03948 0.000001000.00000 157 D69 -0.11006 0.06828 0.000001000.00000 158 D70 -0.10749 0.05991 0.000001000.00000 159 D71 -0.10231 0.04413 0.000001000.00000 160 D72 -0.13124 0.04847 0.000001000.00000 161 D73 0.02088 0.05576 0.000001000.00000 162 D74 0.09247 -0.13552 0.000001000.00000 163 D75 -0.17299 0.06771 0.000001000.00000 164 D76 -0.02088 0.07500 0.000001000.00000 165 D77 0.05072 -0.11628 0.000001000.00000 166 D78 -0.09571 0.08551 0.000001000.00000 167 D79 0.05640 0.09280 0.000001000.00000 168 D80 0.12800 -0.09848 0.000001000.00000 169 D81 0.09305 -0.14203 0.000001000.00000 170 D82 0.08565 -0.10996 0.000001000.00000 171 D83 0.04047 -0.00017 0.000001000.00000 172 D84 0.01962 -0.00986 0.000001000.00000 173 D85 0.01871 -0.02059 0.000001000.00000 174 D86 0.03060 -0.01579 0.000001000.00000 175 D87 0.00975 -0.02547 0.000001000.00000 176 D88 0.00884 -0.03621 0.000001000.00000 177 D89 0.02591 -0.01987 0.000001000.00000 178 D90 0.00506 -0.02956 0.000001000.00000 179 D91 0.00414 -0.04030 0.000001000.00000 180 D92 0.04634 0.00864 0.000001000.00000 181 D93 0.07465 0.01163 0.000001000.00000 182 D94 -0.00381 -0.07651 0.000001000.00000 183 D95 -0.14894 -0.01218 0.000001000.00000 184 D96 0.18701 -0.15547 0.000001000.00000 185 D97 0.04187 -0.09114 0.000001000.00000 186 D98 -0.17559 0.00460 0.000001000.00000 187 D99 -0.18508 0.01381 0.000001000.00000 188 D100 0.07811 -0.07846 0.000001000.00000 189 D101 0.09054 -0.07425 0.000001000.00000 190 D102 -0.04644 0.00334 0.000001000.00000 191 D103 -0.05865 0.01064 0.000001000.00000 192 D104 -0.03435 0.02122 0.000001000.00000 193 D105 -0.04655 0.02852 0.000001000.00000 194 D106 -0.15676 0.06767 0.000001000.00000 195 D107 -0.17744 0.09326 0.000001000.00000 RFO step: Lambda0=1.983131269D-05 Lambda=-7.33524109D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03284039 RMS(Int)= 0.00245023 Iteration 2 RMS(Cart)= 0.00146497 RMS(Int)= 0.00079285 Iteration 3 RMS(Cart)= 0.00000792 RMS(Int)= 0.00079282 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00079282 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26334 -0.00081 0.00000 -0.00311 -0.00311 2.26023 R2 2.25862 -0.00064 0.00000 -0.00108 -0.00108 2.25755 R3 2.56109 -0.00263 0.00000 -0.00648 -0.00821 2.55287 R4 2.87387 -0.00022 0.00000 -0.00351 -0.00365 2.87022 R5 2.77117 -0.00053 0.00000 -0.00220 -0.00355 2.76762 R6 2.68445 -0.00047 0.00000 0.00435 0.00532 2.68976 R7 2.85908 0.00026 0.00000 0.01130 0.01117 2.87025 R8 2.62244 0.00148 0.00000 0.01195 0.01086 2.63330 R9 2.02704 -0.00001 0.00000 -0.00049 -0.00049 2.02655 R10 2.04320 -0.00054 0.00000 -0.00409 -0.00422 2.03897 R11 2.89210 -0.00008 0.00000 -0.00904 -0.01000 2.88210 R12 2.87120 0.00026 0.00000 0.00266 0.00334 2.87454 R13 3.88034 0.00016 0.00000 -0.03148 -0.03132 3.84901 R14 2.57708 -0.00260 0.00000 -0.01952 -0.02048 2.55660 R15 2.02964 -0.00052 0.00000 -0.00737 -0.00726 2.02238 R16 2.83416 0.00067 0.00000 0.00713 0.00732 2.84148 R17 5.63093 -0.00055 0.00000 0.02507 0.02586 5.65678 R18 4.85898 0.00052 0.00000 0.07710 0.07768 4.93666 R19 2.02471 -0.00008 0.00000 -0.00006 -0.00006 2.02465 R20 5.58664 0.00066 0.00000 0.01408 0.01402 5.60066 R21 4.99639 -0.00011 0.00000 -0.04718 -0.04769 4.94870 R22 2.04420 -0.00001 0.00000 0.00087 0.00087 2.04507 R23 2.05789 -0.00016 0.00000 -0.00102 -0.00102 2.05687 R24 2.92774 -0.00069 0.00000 -0.00640 -0.00727 2.92046 R25 2.04303 0.00002 0.00000 0.00042 0.00042 2.04345 R26 2.04867 -0.00010 0.00000 -0.00050 -0.00050 2.04817 R27 2.22586 0.00083 0.00000 0.03540 0.03525 2.26111 R28 2.73409 -0.00270 0.00000 -0.02092 -0.01728 2.71681 R29 2.00163 -0.00349 0.00000 -0.02839 -0.02841 1.97321 A1 2.20182 -0.00039 0.00000 0.00036 0.00018 2.20200 A2 2.22936 -0.00012 0.00000 0.00258 0.00245 2.23182 A3 1.85059 0.00051 0.00000 -0.00302 -0.00276 1.84783 A4 2.06194 0.00017 0.00000 0.00333 0.00214 2.06408 A5 2.36351 -0.00009 0.00000 0.00093 -0.00021 2.36330 A6 1.85572 -0.00008 0.00000 -0.00375 -0.00151 1.85422 A7 1.93135 -0.00035 0.00000 -0.00041 -0.00087 1.93048 A8 2.06543 -0.00056 0.00000 0.00042 0.00052 2.06595 A9 2.09467 0.00014 0.00000 -0.00346 -0.00363 2.09103 A10 2.12265 0.00041 0.00000 0.00370 0.00353 2.12618 A11 1.95186 -0.00020 0.00000 -0.01090 -0.01135 1.94052 A12 1.95505 0.00034 0.00000 0.00917 0.00975 1.96480 A13 1.62121 -0.00001 0.00000 -0.01531 -0.01570 1.60551 A14 1.04236 -0.00026 0.00000 -0.03425 -0.03449 1.00788 A15 1.94734 -0.00001 0.00000 0.00953 0.00911 1.95646 A16 1.91789 0.00025 0.00000 0.00164 0.00172 1.91960 A17 2.04835 -0.00037 0.00000 0.00104 0.00148 2.04982 A18 2.37175 -0.00005 0.00000 0.00838 0.00859 2.38034 A19 2.06817 0.00005 0.00000 0.01678 0.01640 2.08457 A20 2.16148 0.00026 0.00000 0.00416 0.00458 2.16605 A21 1.57810 0.00015 0.00000 -0.01346 -0.01270 1.56541 A22 1.93121 -0.00052 0.00000 -0.02074 -0.02054 1.91066 A23 2.03915 -0.00028 0.00000 -0.01431 -0.01513 2.02401 A24 1.97577 -0.00001 0.00000 -0.02040 -0.02107 1.95470 A25 1.33352 -0.00028 0.00000 -0.00316 -0.00293 1.33059 A26 1.17560 0.00008 0.00000 0.01303 0.01318 1.18878 A27 2.09148 0.00012 0.00000 -0.00295 -0.00371 2.08777 A28 2.08877 0.00009 0.00000 -0.00003 0.00026 2.08904 A29 2.09760 -0.00025 0.00000 0.00097 0.00127 2.09887 A30 1.92275 -0.00003 0.00000 -0.00390 -0.00410 1.91864 A31 1.85921 -0.00016 0.00000 -0.00108 -0.00087 1.85834 A32 1.98520 0.00036 0.00000 0.01202 0.01200 1.99719 A33 1.84398 0.00002 0.00000 -0.00129 -0.00131 1.84267 A34 1.93226 -0.00012 0.00000 -0.00050 -0.00016 1.93210 A35 1.91368 -0.00009 0.00000 -0.00631 -0.00666 1.90701 A36 1.96403 -0.00046 0.00000 -0.01177 -0.01248 1.95155 A37 1.91380 -0.00002 0.00000 0.00136 0.00173 1.91553 A38 1.88154 0.00027 0.00000 0.00571 0.00573 1.88727 A39 1.91375 0.00026 0.00000 0.00265 0.00301 1.91677 A40 1.91105 0.00000 0.00000 0.00185 0.00191 1.91295 A41 1.87745 -0.00003 0.00000 0.00077 0.00064 1.87809 A42 2.07717 -0.00030 0.00000 0.00689 0.00470 2.08187 A43 1.72964 0.00012 0.00000 -0.02024 -0.02123 1.70842 A44 1.82444 -0.00016 0.00000 0.00179 0.00229 1.82673 A45 1.71674 -0.00038 0.00000 -0.03547 -0.03499 1.68175 A46 2.17951 0.00060 0.00000 0.02571 0.02592 2.20543 A47 3.55408 -0.00005 0.00000 -0.01845 -0.01894 3.53515 A48 1.92131 0.00004 0.00000 -0.00206 -0.00181 1.91951 A49 0.82136 0.00011 0.00000 0.01532 0.01504 0.83640 A50 0.91808 0.00020 0.00000 0.02340 0.02321 0.94129 A51 2.75192 -0.00003 0.00000 -0.06414 -0.06537 2.68655 A52 1.89002 0.00010 0.00000 -0.00436 -0.00832 1.88171 A53 2.12538 -0.00025 0.00000 -0.00540 -0.00278 2.12260 A54 1.39125 -0.00001 0.00000 -0.00843 -0.01012 1.38113 A55 1.00397 0.00015 0.00000 0.02434 0.02450 1.02847 A56 4.01540 -0.00015 0.00000 -0.00976 -0.01109 4.00431 A57 3.30153 0.00000 0.00000 -0.07327 -0.07349 3.22804 A58 1.78270 0.00050 0.00000 -0.01894 -0.01899 1.76371 A59 2.01523 0.00053 0.00000 -0.00497 -0.00525 2.00998 D1 -2.93291 -0.00011 0.00000 -0.00849 -0.00918 -2.94208 D2 0.26238 -0.00011 0.00000 -0.00719 -0.00685 0.25553 D3 0.30786 -0.00048 0.00000 -0.07242 -0.07291 0.23495 D4 -1.52312 -0.00001 0.00000 -0.02005 -0.02003 -1.54314 D5 2.83876 -0.00006 0.00000 -0.01800 -0.01822 2.82054 D6 -2.88855 -0.00050 0.00000 -0.07385 -0.07539 -2.96394 D7 1.56366 -0.00003 0.00000 -0.02148 -0.02250 1.54116 D8 -0.35765 -0.00007 0.00000 -0.01942 -0.02070 -0.37835 D9 3.01773 -0.00007 0.00000 0.03636 0.03595 3.05368 D10 -0.06613 0.00002 0.00000 0.02908 0.02952 -0.03661 D11 1.15607 -0.00019 0.00000 0.05911 0.05775 1.21381 D12 3.04177 0.00001 0.00000 -0.04990 -0.04952 2.99225 D13 -0.25976 0.00001 0.00000 0.02337 0.02397 -0.23579 D14 -2.05807 -0.00030 0.00000 0.06832 0.06592 -1.99215 D15 -0.17237 -0.00009 0.00000 -0.04069 -0.04134 -0.21371 D16 2.80929 -0.00009 0.00000 0.03258 0.03215 2.84143 D17 2.93522 0.00006 0.00000 0.00108 0.00084 2.93606 D18 0.73424 -0.00004 0.00000 -0.01028 -0.01002 0.72422 D19 -1.37965 0.00029 0.00000 -0.00653 -0.00665 -1.38630 D20 -1.55838 0.00017 0.00000 -0.01527 -0.01535 -1.57373 D21 -0.23760 -0.00010 0.00000 0.02484 0.02457 -0.21303 D22 -2.43857 -0.00020 0.00000 0.01348 0.01371 -2.42486 D23 1.73072 0.00012 0.00000 0.01723 0.01709 1.74780 D24 1.55199 0.00001 0.00000 0.00849 0.00838 1.56037 D25 -0.13287 0.00010 0.00000 0.00332 0.00316 -0.12972 D26 2.89814 -0.00029 0.00000 -0.01735 -0.01733 2.88081 D27 3.04047 0.00027 0.00000 -0.02071 -0.02094 3.01953 D28 -0.21170 -0.00012 0.00000 -0.04138 -0.04143 -0.25313 D29 -0.83167 0.00005 0.00000 0.00307 0.00333 -0.82834 D30 -2.96665 0.00005 0.00000 0.00677 0.00674 -2.95990 D31 1.27746 -0.00006 0.00000 0.00191 0.00179 1.27925 D32 -3.03510 0.00005 0.00000 0.00287 0.00349 -3.03162 D33 1.11310 0.00005 0.00000 0.00657 0.00690 1.12000 D34 -0.92598 -0.00005 0.00000 0.00171 0.00195 -0.92403 D35 1.01300 0.00004 0.00000 -0.00966 -0.00930 1.00370 D36 -1.12198 0.00004 0.00000 -0.00596 -0.00588 -1.12787 D37 3.12212 -0.00006 0.00000 -0.01082 -0.01084 3.11128 D38 0.36634 -0.00001 0.00000 -0.03718 -0.03701 0.32933 D39 -1.76865 0.00000 0.00000 -0.03347 -0.03359 -1.80224 D40 2.47546 -0.00011 0.00000 -0.03833 -0.03855 2.43691 D41 -2.11225 0.00016 0.00000 0.04391 0.04559 -2.06666 D42 -0.27394 -0.00002 0.00000 0.00023 0.00063 -0.27330 D43 1.77251 0.00003 0.00000 -0.01150 -0.01077 1.76174 D44 -0.11434 0.00000 0.00000 0.02600 0.02712 -0.08722 D45 1.72398 -0.00019 0.00000 -0.01768 -0.01784 1.70614 D46 -2.51276 -0.00014 0.00000 -0.02942 -0.02925 -2.54200 D47 2.13478 -0.00011 0.00000 0.04211 0.04320 2.17798 D48 -2.31009 -0.00029 0.00000 -0.00157 -0.00176 -2.31185 D49 -0.26364 -0.00024 0.00000 -0.01330 -0.01317 -0.27681 D50 2.82340 -0.00008 0.00000 -0.00657 -0.00645 2.81695 D51 1.23121 -0.00036 0.00000 0.01890 0.01916 1.25037 D52 2.95848 0.00000 0.00000 -0.01577 -0.01590 2.94258 D53 -0.07196 0.00037 0.00000 0.00507 0.00477 -0.06720 D54 -0.37062 0.00019 0.00000 0.02562 0.02565 -0.34497 D55 2.88212 0.00056 0.00000 0.04646 0.04631 2.92843 D56 0.91835 -0.00010 0.00000 0.01163 0.01223 0.93058 D57 -2.11210 0.00027 0.00000 0.03247 0.03290 -2.07920 D58 0.95509 0.00004 0.00000 0.03012 0.03033 0.98541 D59 -2.07536 0.00040 0.00000 0.05096 0.05099 -2.02437 D60 2.39874 -0.00009 0.00000 -0.02892 -0.02864 2.37009 D61 -1.89256 -0.00016 0.00000 -0.03292 -0.03263 -1.92520 D62 0.21763 -0.00018 0.00000 -0.03424 -0.03426 0.18338 D63 -0.92750 0.00013 0.00000 0.01489 0.01464 -0.91286 D64 1.06438 0.00006 0.00000 0.01089 0.01065 1.07503 D65 -3.10860 0.00004 0.00000 0.00957 0.00902 -3.09958 D66 0.98165 0.00002 0.00000 -0.00833 -0.00891 0.97273 D67 2.97353 -0.00005 0.00000 -0.01233 -0.01290 2.96063 D68 -1.19945 -0.00007 0.00000 -0.01365 -0.01453 -1.21398 D69 0.64659 0.00059 0.00000 -0.00982 -0.00983 0.63676 D70 2.63848 0.00051 0.00000 -0.01381 -0.01382 2.62466 D71 -1.53451 0.00050 0.00000 -0.01514 -0.01545 -1.54995 D72 1.37835 -0.00025 0.00000 -0.12227 -0.12079 1.25756 D73 -0.60140 -0.00048 0.00000 -0.03347 -0.03380 -0.63520 D74 3.04253 -0.00056 0.00000 -0.05221 -0.05244 2.99008 D75 -0.74195 -0.00038 0.00000 -0.12873 -0.12740 -0.86934 D76 -2.72169 -0.00061 0.00000 -0.03994 -0.04041 -2.76210 D77 0.92223 -0.00068 0.00000 -0.05867 -0.05905 0.86318 D78 -2.72604 0.00002 0.00000 -0.11353 -0.11175 -2.83779 D79 1.57740 -0.00020 0.00000 -0.02474 -0.02476 1.55264 D80 -1.06186 -0.00028 0.00000 -0.04347 -0.04340 -1.10526 D81 -0.10589 -0.00057 0.00000 -0.05501 -0.05489 -0.16078 D82 1.97432 -0.00013 0.00000 -0.04229 -0.04198 1.93234 D83 0.39276 0.00010 0.00000 0.01959 0.01924 0.41200 D84 2.52776 -0.00006 0.00000 0.01515 0.01509 2.54285 D85 -1.69936 0.00006 0.00000 0.01874 0.01878 -1.68058 D86 -1.78325 -0.00003 0.00000 0.01600 0.01562 -1.76763 D87 0.35176 -0.00019 0.00000 0.01157 0.01147 0.36323 D88 2.40782 -0.00008 0.00000 0.01516 0.01517 2.42298 D89 2.47217 0.00006 0.00000 0.02164 0.02126 2.49342 D90 -1.67601 -0.00010 0.00000 0.01721 0.01711 -1.65890 D91 0.38005 0.00002 0.00000 0.02079 0.02080 0.40085 D92 2.11766 -0.00039 0.00000 -0.00806 -0.00905 2.10862 D93 1.61885 -0.00014 0.00000 -0.00353 -0.00480 1.61405 D94 0.32040 -0.00011 0.00000 0.03713 0.03785 0.35825 D95 3.08609 -0.00011 0.00000 -0.03913 -0.03952 3.04657 D96 2.80432 -0.00009 0.00000 0.08630 0.08698 2.89130 D97 -0.71317 -0.00010 0.00000 0.01004 0.00961 -0.70356 D98 3.06608 -0.00004 0.00000 -0.03936 -0.03967 3.02640 D99 2.88430 0.00020 0.00000 -0.02816 -0.02798 2.85632 D100 2.40780 -0.00019 0.00000 0.04718 0.04492 2.45272 D101 2.09115 -0.00015 0.00000 0.04521 0.04282 2.13397 D102 -1.18700 -0.00009 0.00000 0.00098 0.00094 -1.18607 D103 -1.47048 0.00006 0.00000 0.00704 0.00738 -1.46310 D104 -1.42804 -0.00013 0.00000 -0.00014 -0.00037 -1.42841 D105 -1.71152 0.00002 0.00000 0.00592 0.00608 -1.70544 D106 2.68051 0.00002 0.00000 -0.07267 -0.07336 2.60715 D107 2.38132 0.00022 0.00000 -0.05903 -0.05912 2.32220 Item Value Threshold Converged? Maximum Force 0.003494 0.000450 NO RMS Force 0.000506 0.000300 NO Maximum Displacement 0.264739 0.001800 NO RMS Displacement 0.033259 0.001200 NO Predicted change in Energy=-4.311311D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.599303 1.438870 -0.795044 2 8 0 0.883016 5.684306 -0.888741 3 6 0 0.925853 4.490945 -0.853756 4 6 0 0.244796 2.282160 -0.711831 5 8 0 -0.098154 3.648558 -1.112180 6 6 0 4.200940 3.831479 -1.276872 7 6 0 3.407862 4.232653 -0.045184 8 6 0 4.502241 1.677971 -0.324359 9 6 0 4.648309 2.515543 -1.376716 10 1 0 4.396236 4.554853 -2.044101 11 1 0 4.992733 2.142215 -2.320057 12 1 0 4.673845 0.630149 -0.458328 13 1 0 3.296927 5.304214 0.015168 14 6 0 4.283835 2.133581 1.091858 15 1 0 3.505446 1.540708 1.554220 16 1 0 5.195401 1.895316 1.636833 17 6 0 3.981584 3.642059 1.238596 18 1 0 3.289663 3.799734 2.054496 19 1 0 4.895237 4.174595 1.476002 20 6 0 2.134927 3.608429 -0.596407 21 1 0 2.512893 3.513846 -1.727725 22 6 0 1.582854 2.332798 -0.229136 23 1 0 1.982726 1.566654 0.356895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.497753 0.000000 3 C 3.412435 1.194642 0.000000 4 C 1.196063 3.466010 2.315753 0.000000 5 O 2.287891 2.270880 1.350922 1.464560 0.000000 6 C 5.385079 3.819978 3.367509 4.286110 4.306135 7 C 4.942154 3.032116 2.623141 3.775424 3.711037 8 C 5.128787 5.428447 4.580790 4.317524 5.066311 9 C 5.388414 4.945363 4.246455 4.459537 4.886985 10 H 6.018713 3.866941 3.669409 4.916760 4.678610 11 H 5.838769 5.611136 4.919968 5.014866 5.444738 12 H 5.345418 6.332468 5.395327 4.733907 5.684214 13 H 5.547787 2.605472 2.653004 4.356242 3.941915 14 C 5.280914 5.300565 4.540773 4.425969 5.133689 15 H 4.730579 5.478558 4.599625 4.039378 4.953650 16 H 6.300870 6.271493 5.582953 5.493119 6.217126 17 C 5.474875 4.277553 3.799479 4.429117 4.708552 18 H 5.368204 4.243371 3.810945 4.384838 4.639827 19 H 6.544602 4.895830 4.613444 5.476726 5.648838 20 C 3.496063 2.441722 1.518856 2.311905 2.292223 21 H 3.855021 2.841002 2.058456 2.773690 2.686003 22 C 2.425112 3.486754 2.340812 1.423361 2.310147 23 H 2.830224 4.440274 3.336786 2.162065 3.289767 6 7 8 9 10 6 C 0.000000 7 C 1.518871 0.000000 8 C 2.373955 2.793207 0.000000 9 C 1.393483 2.502030 1.352893 0.000000 10 H 1.072403 2.253079 3.353386 2.160492 0.000000 11 H 2.137471 3.472289 2.106873 1.071397 2.500557 12 H 3.337989 3.840760 1.070199 2.097332 4.242057 13 H 2.157673 1.078978 3.836366 3.397096 2.451654 14 C 2.915581 2.542891 1.503647 2.524400 3.963512 15 H 3.707618 3.132759 2.131080 3.293452 4.777707 16 H 3.636943 3.389339 2.091407 3.124975 4.610973 17 C 2.532110 1.525139 2.563505 2.924623 3.432379 18 H 3.453903 2.147102 3.410452 3.907465 4.311984 19 H 2.859737 2.128301 3.103045 3.309295 3.575573 20 C 2.186594 1.521139 3.066733 2.849627 2.846938 21 H 1.775855 2.036810 3.049160 2.383237 2.175033 22 C 3.193458 2.640822 2.993441 3.278316 4.018301 23 H 3.566386 3.049628 2.612366 3.318303 4.529807 11 12 13 14 15 11 H 0.000000 12 H 2.419518 0.000000 13 H 4.281036 4.895609 0.000000 14 C 3.484792 2.194423 3.490868 0.000000 15 H 4.193311 2.498925 4.071380 1.082204 0.000000 16 H 3.969762 2.502472 4.225469 1.088449 1.728734 17 C 3.991988 3.525675 2.174464 1.545443 2.177614 18 H 4.978406 4.275105 2.534240 2.165899 2.323798 19 H 4.306988 4.043977 2.442268 2.164976 2.979094 20 C 3.645244 3.916034 2.144751 3.105353 3.283136 21 H 2.895140 3.820575 2.618740 3.604360 3.955957 22 C 4.004441 3.536350 3.439047 3.013306 2.739366 23 H 4.069089 2.963740 3.976589 2.481265 1.937249 16 17 18 19 20 16 H 0.000000 17 C 2.164037 0.000000 18 H 2.726369 1.081346 0.000000 19 H 2.304578 1.083844 1.747297 0.000000 20 C 4.157958 2.603557 2.897809 3.497819 0.000000 21 H 4.597362 3.312485 3.871731 4.046730 1.196530 22 C 4.089466 3.101985 3.206256 4.155911 1.437674 23 H 3.473836 3.013327 3.094605 4.066507 2.258494 21 22 23 21 H 0.000000 22 C 2.122644 0.000000 23 H 2.901427 1.044178 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.710069 2.115550 0.032386 2 8 0 -1.814431 -2.288075 -0.156570 3 6 0 -1.618283 -1.117006 -0.025068 4 6 0 -1.977608 1.170568 -0.000399 5 8 0 -2.561485 -0.164776 0.144109 6 6 0 1.556085 -0.994994 1.092349 7 6 0 0.989316 -1.143733 -0.308942 8 6 0 2.310047 1.178484 0.506520 9 6 0 2.132458 0.222937 1.447643 10 1 0 1.498908 -1.815598 1.780382 11 1 0 2.319368 0.440566 2.479919 12 1 0 2.578568 2.169747 0.807552 13 1 0 0.761659 -2.174992 -0.530009 14 6 0 2.332370 0.910915 -0.972960 15 1 0 1.744744 1.657088 -1.491697 16 1 0 3.358669 1.068124 -1.299635 17 6 0 1.882736 -0.512843 -1.371876 18 1 0 1.358923 -0.480552 -2.317332 19 1 0 2.752748 -1.146276 -1.500565 20 6 0 -0.282599 -0.400097 0.069347 21 1 0 -0.136125 -0.481258 1.254101 22 6 0 -0.585692 0.974303 -0.224022 23 1 0 0.017425 1.730349 -0.617661 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3193583 0.6595842 0.5356720 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 795.0374993546 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 4.16D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\final project\Dielsalder_react_prod_ENDO_Qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999823 0.017820 0.006038 -0.000461 Ang= 2.16 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.530826255 A.U. after 15 cycles NFock= 15 Conv=0.45D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000112307 -0.000079871 0.000656085 2 8 0.000284319 -0.000086903 0.000153807 3 6 0.000449308 0.001326772 -0.000690485 4 6 -0.002052186 0.001558083 0.000489939 5 8 -0.001490228 -0.001294649 -0.000359214 6 6 -0.004963534 0.003371384 -0.001855307 7 6 -0.000609096 -0.000270996 -0.002596084 8 6 -0.002711178 0.000797244 0.003862763 9 6 0.000784167 -0.002133916 -0.001116999 10 1 0.000446447 0.000286816 0.000113591 11 1 -0.000218270 0.000384102 -0.000255393 12 1 0.002823338 -0.002187143 -0.000515887 13 1 -0.000910219 0.000847040 0.000652913 14 6 0.000998960 -0.001783489 0.001615070 15 1 -0.000025805 0.000034540 -0.000132355 16 1 0.000051405 -0.000421972 0.000171937 17 6 -0.000124831 -0.000624690 -0.000206888 18 1 -0.000051375 -0.000018350 -0.000027170 19 1 0.000114115 0.000036730 -0.000213665 20 6 0.000071417 -0.001478040 0.007844271 21 1 0.004304121 -0.000989689 -0.003531000 22 6 -0.001865466 0.009522713 -0.008691703 23 1 0.004582287 -0.006795715 0.004631776 ------------------------------------------------------------------- Cartesian Forces: Max 0.009522713 RMS 0.002601478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008615680 RMS 0.000966757 Search for a saddle point. Step number 90 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 86 87 89 90 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01401 -0.00553 0.00346 0.00654 0.01195 Eigenvalues --- 0.01395 0.01554 0.01773 0.01918 0.02205 Eigenvalues --- 0.02447 0.02753 0.02936 0.03214 0.03318 Eigenvalues --- 0.03636 0.03936 0.04002 0.04091 0.04304 Eigenvalues --- 0.04399 0.04591 0.05119 0.05951 0.06727 Eigenvalues --- 0.06763 0.07783 0.08081 0.08244 0.09074 Eigenvalues --- 0.10879 0.12125 0.12555 0.12786 0.13480 Eigenvalues --- 0.13960 0.15111 0.16560 0.17415 0.18935 Eigenvalues --- 0.22428 0.22845 0.23574 0.25205 0.25692 Eigenvalues --- 0.26895 0.27674 0.28571 0.29033 0.29469 Eigenvalues --- 0.29739 0.30063 0.30693 0.31124 0.33674 Eigenvalues --- 0.35017 0.35589 0.35660 0.36257 0.45558 Eigenvalues --- 0.55154 0.85637 0.870381000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R17 D16 D13 A57 D81 1 0.36271 0.26359 0.23549 -0.23058 -0.20442 D74 D77 D82 A59 D51 1 -0.19819 -0.15829 -0.15575 0.15163 0.15113 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00033 -0.00039 0.00278 -0.01401 2 R2 -0.00036 0.00394 -0.00183 -0.00553 3 R3 -0.01726 -0.06601 0.00001 0.00346 4 R4 0.00179 0.02077 0.00109 0.00654 5 R5 -0.00443 0.03450 0.00054 0.01195 6 R6 0.01149 -0.03344 0.00028 0.01395 7 R7 0.00631 0.01507 0.00007 0.01554 8 R8 -0.02091 0.03483 -0.00017 0.01773 9 R9 -0.00033 0.00078 0.00015 0.01918 10 R10 -0.03426 -0.00605 0.00003 0.02205 11 R11 0.00439 -0.01055 -0.00001 0.02447 12 R12 -0.09394 -0.02159 -0.00017 0.02753 13 R13 -0.22460 -0.00177 0.00082 0.02936 14 R14 -0.02831 -0.06001 -0.00039 0.03214 15 R15 0.00427 0.00418 -0.00084 0.03318 16 R16 -0.03913 -0.00144 -0.00075 0.03636 17 R17 -0.19458 0.36271 0.00016 0.03936 18 R18 -0.14203 0.13826 -0.00026 0.04002 19 R19 -0.00034 0.00010 0.00065 0.04091 20 R20 -0.19690 0.12415 0.00006 0.04304 21 R21 -0.12880 0.02678 -0.00020 0.04399 22 R22 -0.00058 0.00246 0.00120 0.04591 23 R23 -0.00049 0.00277 0.00029 0.05119 24 R24 -0.04308 -0.00007 -0.00042 0.05951 25 R25 -0.00060 0.00114 -0.00245 0.06727 26 R26 -0.00056 0.00200 0.00057 0.06763 27 R27 0.03246 0.09355 0.00009 0.07783 28 R28 0.05715 -0.03923 0.00030 0.08081 29 R29 0.02121 0.05509 -0.00015 0.08244 30 A1 -0.00164 0.01927 0.00049 0.09074 31 A2 -0.00565 -0.03749 0.00078 0.10879 32 A3 0.00789 0.01976 -0.00083 0.12125 33 A4 -0.01178 -0.00332 0.00085 0.12555 34 A5 -0.01286 0.02807 0.00013 0.12786 35 A6 0.02527 -0.02333 -0.00016 0.13480 36 A7 -0.00264 0.00841 0.00491 0.13960 37 A8 -0.00008 -0.00047 -0.00125 0.15111 38 A9 0.00040 0.00086 -0.00007 0.16560 39 A10 -0.00031 -0.00007 -0.00394 0.17415 40 A11 -0.01061 -0.00951 0.00354 0.18935 41 A12 -0.01235 0.00005 0.00112 0.22428 42 A13 0.12623 -0.04929 0.00271 0.22845 43 A14 0.06754 -0.09108 -0.00128 0.23574 44 A15 -0.00872 0.00257 -0.00061 0.25205 45 A16 0.05980 0.00618 -0.00319 0.25692 46 A17 -0.13199 0.04066 0.00015 0.26895 47 A18 -0.06985 -0.00335 0.00218 0.27674 48 A19 -0.00810 -0.00937 0.00450 0.28571 49 A20 0.05490 0.01843 -0.00088 0.29033 50 A21 0.12874 -0.07291 0.00312 0.29469 51 A22 0.15275 -0.10518 -0.00248 0.29739 52 A23 -0.04624 0.00765 0.00129 0.30063 53 A24 -0.03694 0.02001 0.00048 0.30693 54 A25 -0.09366 -0.05102 -0.00053 0.31124 55 A26 -0.13564 0.00679 0.00082 0.33674 56 A27 -0.03204 0.02274 0.00246 0.35017 57 A28 0.01464 -0.03174 -0.00035 0.35589 58 A29 0.01689 0.00390 0.00032 0.35660 59 A30 0.02651 -0.00231 0.00375 0.36257 60 A31 -0.00852 0.00600 0.00382 0.45558 61 A32 -0.02909 -0.00676 0.00156 0.55154 62 A33 -0.00497 -0.00304 0.00014 0.85637 63 A34 -0.00408 0.01235 -0.00002 0.87038 64 A35 0.02190 -0.00640 0.000001000.00000 65 A36 0.00260 0.01746 0.000001000.00000 66 A37 -0.01757 0.00138 0.000001000.00000 67 A38 0.01631 -0.00760 0.000001000.00000 68 A39 0.00105 -0.00874 0.000001000.00000 69 A40 -0.00246 0.00203 0.000001000.00000 70 A41 0.00019 -0.00534 0.000001000.00000 71 A42 0.08061 0.00320 0.000001000.00000 72 A43 -0.06679 -0.00181 0.000001000.00000 73 A44 0.00350 -0.01319 0.000001000.00000 74 A45 -0.10135 -0.02796 0.000001000.00000 75 A46 0.01936 0.00985 0.000001000.00000 76 A47 -0.06329 -0.01499 0.000001000.00000 77 A48 -0.01449 0.03040 0.000001000.00000 78 A49 0.04094 -0.00436 0.000001000.00000 79 A50 0.04174 -0.01075 0.000001000.00000 80 A51 -0.13064 0.02185 0.000001000.00000 81 A52 -0.03550 0.04085 0.000001000.00000 82 A53 0.05623 0.00537 0.000001000.00000 83 A54 0.00215 -0.05233 0.000001000.00000 84 A55 0.02316 -0.09913 0.000001000.00000 85 A56 0.02073 0.04622 0.000001000.00000 86 A57 -0.05408 -0.23058 0.000001000.00000 87 A58 -0.04265 0.12092 0.000001000.00000 88 A59 -0.04465 0.15163 0.000001000.00000 89 D1 0.01711 -0.02497 0.000001000.00000 90 D2 0.00632 -0.05145 0.000001000.00000 91 D3 -0.17084 0.04257 0.000001000.00000 92 D4 -0.03241 0.07570 0.000001000.00000 93 D5 -0.01792 0.04529 0.000001000.00000 94 D6 -0.15962 0.07213 0.000001000.00000 95 D7 -0.02119 0.10525 0.000001000.00000 96 D8 -0.00670 0.07485 0.000001000.00000 97 D9 0.00819 0.03333 0.000001000.00000 98 D10 -0.00154 0.00939 0.000001000.00000 99 D11 0.16118 0.02573 0.000001000.00000 100 D12 -0.00936 0.00490 0.000001000.00000 101 D13 0.04472 0.23549 0.000001000.00000 102 D14 0.17383 0.05384 0.000001000.00000 103 D15 0.00329 0.03301 0.000001000.00000 104 D16 0.05737 0.26359 0.000001000.00000 105 D17 -0.02582 -0.08134 0.000001000.00000 106 D18 0.00426 -0.07715 0.000001000.00000 107 D19 0.09199 -0.09784 0.000001000.00000 108 D20 0.08133 -0.07362 0.000001000.00000 109 D21 -0.02410 -0.03301 0.000001000.00000 110 D22 0.00598 -0.02882 0.000001000.00000 111 D23 0.09371 -0.04951 0.000001000.00000 112 D24 0.08305 -0.02529 0.000001000.00000 113 D25 -0.00228 0.01678 0.000001000.00000 114 D26 -0.00543 -0.02723 0.000001000.00000 115 D27 -0.00405 -0.03258 0.000001000.00000 116 D28 -0.00719 -0.07659 0.000001000.00000 117 D29 -0.02939 0.01924 0.000001000.00000 118 D30 -0.02021 0.01759 0.000001000.00000 119 D31 -0.02005 0.02756 0.000001000.00000 120 D32 0.00201 0.02996 0.000001000.00000 121 D33 0.01119 0.02831 0.000001000.00000 122 D34 0.01135 0.03827 0.000001000.00000 123 D35 0.04683 -0.01981 0.000001000.00000 124 D36 0.05601 -0.02146 0.000001000.00000 125 D37 0.05616 -0.01149 0.000001000.00000 126 D38 0.05705 -0.11272 0.000001000.00000 127 D39 0.06623 -0.11436 0.000001000.00000 128 D40 0.06639 -0.10440 0.000001000.00000 129 D41 0.11548 0.08263 0.000001000.00000 130 D42 -0.00416 0.06450 0.000001000.00000 131 D43 -0.07537 0.08781 0.000001000.00000 132 D44 0.16760 0.05327 0.000001000.00000 133 D45 0.04796 0.03514 0.000001000.00000 134 D46 -0.02325 0.05845 0.000001000.00000 135 D47 0.09398 0.09986 0.000001000.00000 136 D48 -0.02566 0.08173 0.000001000.00000 137 D49 -0.09687 0.10504 0.000001000.00000 138 D50 0.01083 0.05752 0.000001000.00000 139 D51 -0.08508 0.15113 0.000001000.00000 140 D52 -0.00255 -0.05024 0.000001000.00000 141 D53 0.00081 -0.00327 0.000001000.00000 142 D54 -0.00185 0.09215 0.000001000.00000 143 D55 0.00151 0.13912 0.000001000.00000 144 D56 -0.03697 -0.02603 0.000001000.00000 145 D57 -0.03360 0.02093 0.000001000.00000 146 D58 -0.06371 0.03989 0.000001000.00000 147 D59 -0.06035 0.08686 0.000001000.00000 148 D60 -0.02298 -0.12713 0.000001000.00000 149 D61 -0.02046 -0.12863 0.000001000.00000 150 D62 -0.01680 -0.13662 0.000001000.00000 151 D63 -0.01975 0.00943 0.000001000.00000 152 D64 -0.01722 0.00792 0.000001000.00000 153 D65 -0.01356 -0.00006 0.000001000.00000 154 D66 -0.09692 0.00895 0.000001000.00000 155 D67 -0.09439 0.00744 0.000001000.00000 156 D68 -0.09074 -0.00054 0.000001000.00000 157 D69 -0.11253 0.00491 0.000001000.00000 158 D70 -0.11000 0.00340 0.000001000.00000 159 D71 -0.10635 -0.00458 0.000001000.00000 160 D72 -0.11996 -0.00892 0.000001000.00000 161 D73 0.02071 -0.00500 0.000001000.00000 162 D74 0.09082 -0.19819 0.000001000.00000 163 D75 -0.16276 0.03098 0.000001000.00000 164 D76 -0.02209 0.03490 0.000001000.00000 165 D77 0.04802 -0.15829 0.000001000.00000 166 D78 -0.08484 0.04172 0.000001000.00000 167 D79 0.05583 0.04564 0.000001000.00000 168 D80 0.12594 -0.14755 0.000001000.00000 169 D81 0.08759 -0.20442 0.000001000.00000 170 D82 0.08386 -0.15575 0.000001000.00000 171 D83 0.03824 0.07935 0.000001000.00000 172 D84 0.01838 0.08682 0.000001000.00000 173 D85 0.01776 0.07633 0.000001000.00000 174 D86 0.02851 0.07762 0.000001000.00000 175 D87 0.00866 0.08509 0.000001000.00000 176 D88 0.00804 0.07460 0.000001000.00000 177 D89 0.02397 0.07802 0.000001000.00000 178 D90 0.00411 0.08548 0.000001000.00000 179 D91 0.00350 0.07499 0.000001000.00000 180 D92 0.04590 -0.00345 0.000001000.00000 181 D93 0.07257 0.00064 0.000001000.00000 182 D94 -0.00287 -0.06661 0.000001000.00000 183 D95 -0.15023 -0.05188 0.000001000.00000 184 D96 0.19016 -0.06736 0.000001000.00000 185 D97 0.04280 -0.05263 0.000001000.00000 186 D98 -0.17602 -0.04414 0.000001000.00000 187 D99 -0.18495 -0.03374 0.000001000.00000 188 D100 0.07235 -0.03820 0.000001000.00000 189 D101 0.08547 -0.04141 0.000001000.00000 190 D102 -0.04490 -0.00461 0.000001000.00000 191 D103 -0.05626 -0.00115 0.000001000.00000 192 D104 -0.03208 0.01155 0.000001000.00000 193 D105 -0.04344 0.01501 0.000001000.00000 194 D106 -0.15817 0.00620 0.000001000.00000 195 D107 -0.17935 0.03325 0.000001000.00000 RFO step: Lambda0=5.325338663D-04 Lambda=-6.17400559D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.659 Iteration 1 RMS(Cart)= 0.04630578 RMS(Int)= 0.00169198 Iteration 2 RMS(Cart)= 0.00161708 RMS(Int)= 0.00070377 Iteration 3 RMS(Cart)= 0.00000151 RMS(Int)= 0.00070377 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00070377 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26023 -0.00007 0.00000 -0.00434 -0.00434 2.25590 R2 2.25755 -0.00010 0.00000 -0.00352 -0.00352 2.25403 R3 2.55287 0.00112 0.00000 0.03575 0.03560 2.58848 R4 2.87022 0.00109 0.00000 -0.01043 -0.01053 2.85970 R5 2.76762 -0.00099 0.00000 -0.02273 -0.02290 2.74472 R6 2.68976 0.00166 0.00000 0.03196 0.03200 2.72176 R7 2.87025 -0.00152 0.00000 -0.00541 -0.00521 2.86504 R8 2.63330 0.00264 0.00000 0.00524 0.00526 2.63856 R9 2.02655 0.00019 0.00000 -0.00036 -0.00036 2.02619 R10 2.03897 0.00056 0.00000 0.00915 0.00977 2.04875 R11 2.88210 0.00135 0.00000 0.00688 0.00668 2.88878 R12 2.87454 -0.00187 0.00000 -0.01352 -0.01120 2.86333 R13 3.84901 -0.00046 0.00000 -0.08781 -0.08849 3.76052 R14 2.55660 0.00235 0.00000 0.02611 0.02592 2.58252 R15 2.02238 0.00248 0.00000 0.01229 0.01229 2.03467 R16 2.84148 0.00013 0.00000 -0.00190 -0.00155 2.83993 R17 5.65678 0.00146 0.00000 -0.10192 -0.10368 5.55311 R18 4.93666 -0.00160 0.00000 -0.01937 -0.01818 4.91847 R19 2.02465 0.00002 0.00000 0.00025 0.00025 2.02490 R20 5.60066 0.00022 0.00000 -0.07360 -0.07307 5.52759 R21 4.94870 0.00004 0.00000 -0.12581 -0.12684 4.82186 R22 2.04507 -0.00006 0.00000 -0.00128 -0.00128 2.04379 R23 2.05687 0.00022 0.00000 -0.00165 -0.00165 2.05522 R24 2.92046 0.00109 0.00000 0.00680 0.00691 2.92738 R25 2.04345 0.00001 0.00000 -0.00056 -0.00056 2.04288 R26 2.04817 0.00007 0.00000 -0.00004 -0.00004 2.04813 R27 2.26111 0.00348 0.00000 0.07679 0.07642 2.33753 R28 2.71681 -0.00164 0.00000 -0.03134 -0.03091 2.68590 R29 1.97321 0.00862 0.00000 0.03275 0.03296 2.00617 A1 2.20200 0.00002 0.00000 -0.00613 -0.00606 2.19594 A2 2.23182 -0.00066 0.00000 0.01341 0.01351 2.24533 A3 1.84783 0.00065 0.00000 -0.00788 -0.00813 1.83970 A4 2.06408 0.00008 0.00000 0.01267 0.01263 2.07672 A5 2.36330 -0.00077 0.00000 -0.01511 -0.01513 2.34817 A6 1.85422 0.00068 0.00000 0.00271 0.00273 1.85695 A7 1.93048 -0.00102 0.00000 -0.00517 -0.00536 1.92512 A8 2.06595 -0.00096 0.00000 -0.01503 -0.01562 2.05032 A9 2.09103 0.00044 0.00000 0.00737 0.00637 2.09741 A10 2.12618 0.00052 0.00000 0.00817 0.00718 2.13336 A11 1.94052 -0.00037 0.00000 -0.01023 -0.01090 1.92961 A12 1.96480 0.00101 0.00000 0.01736 0.01833 1.98314 A13 1.60551 -0.00019 0.00000 -0.01912 -0.01938 1.58613 A14 1.00788 -0.00152 0.00000 -0.06041 -0.06015 0.94772 A15 1.95646 0.00008 0.00000 0.01159 0.01125 1.96771 A16 1.91960 0.00001 0.00000 -0.01067 -0.00981 1.90979 A17 2.04982 -0.00059 0.00000 0.00489 0.00401 2.05383 A18 2.38034 -0.00001 0.00000 0.03285 0.03195 2.41229 A19 2.08457 -0.00028 0.00000 0.00014 -0.00045 2.08412 A20 2.16605 0.00051 0.00000 0.00741 0.00759 2.17364 A21 1.56541 -0.00147 0.00000 -0.01901 -0.01878 1.54662 A22 1.91066 0.00004 0.00000 -0.00118 -0.00108 1.90958 A23 2.02401 -0.00026 0.00000 -0.00491 -0.00467 2.01934 A24 1.95470 0.00144 0.00000 -0.03361 -0.03395 1.92075 A25 1.33059 0.00055 0.00000 0.03622 0.03579 1.36638 A26 1.18878 -0.00010 0.00000 0.01916 0.01854 1.20731 A27 2.08777 0.00035 0.00000 0.00181 0.00176 2.08952 A28 2.08904 -0.00063 0.00000 -0.00264 -0.00264 2.08639 A29 2.09887 0.00029 0.00000 0.00065 0.00069 2.09956 A30 1.91864 0.00008 0.00000 -0.00421 -0.00469 1.91395 A31 1.85834 0.00051 0.00000 0.01709 0.01736 1.87570 A32 1.99719 -0.00115 0.00000 -0.01162 -0.01150 1.98570 A33 1.84267 -0.00024 0.00000 0.00107 0.00111 1.84379 A34 1.93210 0.00043 0.00000 -0.00580 -0.00592 1.92618 A35 1.90701 0.00045 0.00000 0.00552 0.00547 1.91249 A36 1.95155 0.00108 0.00000 -0.00302 -0.00359 1.94796 A37 1.91553 -0.00008 0.00000 0.00825 0.00873 1.92426 A38 1.88727 -0.00065 0.00000 -0.00718 -0.00733 1.87994 A39 1.91677 -0.00052 0.00000 -0.00137 -0.00133 1.91544 A40 1.91295 -0.00011 0.00000 -0.00052 -0.00025 1.91270 A41 1.87809 0.00026 0.00000 0.00402 0.00395 1.88203 A42 2.08187 -0.00050 0.00000 0.00190 0.00028 2.08215 A43 1.70842 0.00012 0.00000 -0.00988 -0.01130 1.69712 A44 1.82673 -0.00027 0.00000 0.01406 0.01418 1.84091 A45 1.68175 -0.00075 0.00000 -0.07644 -0.07517 1.60657 A46 2.20543 0.00107 0.00000 0.02955 0.02778 2.23321 A47 3.53515 -0.00015 0.00000 0.00418 0.00288 3.53803 A48 1.91951 0.00011 0.00000 0.01835 0.01814 1.93765 A49 0.83640 -0.00050 0.00000 0.02949 0.02835 0.86475 A50 0.94129 -0.00031 0.00000 0.04708 0.04616 0.98745 A51 2.68655 0.00070 0.00000 -0.05397 -0.05419 2.63237 A52 1.88171 0.00011 0.00000 -0.01147 -0.01232 1.86939 A53 2.12260 0.00042 0.00000 -0.00347 0.00041 2.12301 A54 1.38113 0.00004 0.00000 0.01733 0.01722 1.39834 A55 1.02847 -0.00068 0.00000 0.04269 0.04293 1.07140 A56 4.00431 0.00052 0.00000 -0.01494 -0.01191 3.99240 A57 3.22804 0.00037 0.00000 0.04738 0.04723 3.27527 A58 1.76371 -0.00088 0.00000 -0.05954 -0.05971 1.70400 A59 2.00998 -0.00041 0.00000 -0.06278 -0.06311 1.94687 D1 -2.94208 -0.00014 0.00000 -0.02935 -0.02962 -2.97170 D2 0.25553 -0.00013 0.00000 -0.01898 -0.01898 0.23656 D3 0.23495 -0.00070 0.00000 -0.07595 -0.07553 0.15943 D4 -1.54314 0.00025 0.00000 0.01937 0.01893 -1.52421 D5 2.82054 0.00014 0.00000 0.00102 0.00079 2.82132 D6 -2.96394 -0.00067 0.00000 -0.08740 -0.08745 -3.05138 D7 1.54116 0.00027 0.00000 0.00791 0.00701 1.54816 D8 -0.37835 0.00016 0.00000 -0.01044 -0.01113 -0.38948 D9 3.05368 -0.00047 0.00000 0.03965 0.03942 3.09310 D10 -0.03661 -0.00016 0.00000 0.03592 0.03599 -0.00062 D11 1.21381 -0.00028 0.00000 -0.02124 -0.02168 1.19214 D12 2.99225 0.00057 0.00000 -0.04536 -0.04531 2.94694 D13 -0.23579 0.00020 0.00000 -0.09274 -0.09255 -0.32833 D14 -1.99215 -0.00061 0.00000 -0.01513 -0.01606 -2.00822 D15 -0.21371 0.00024 0.00000 -0.03925 -0.03970 -0.25341 D16 2.84143 -0.00013 0.00000 -0.08664 -0.08693 2.75450 D17 2.93606 -0.00057 0.00000 0.00846 0.00849 2.94455 D18 0.72422 -0.00118 0.00000 -0.01262 -0.01246 0.71176 D19 -1.38630 -0.00072 0.00000 -0.01347 -0.01226 -1.39855 D20 -1.57373 -0.00070 0.00000 -0.04353 -0.04384 -1.61757 D21 -0.21303 0.00024 0.00000 0.08423 0.08399 -0.12904 D22 -2.42486 -0.00038 0.00000 0.06314 0.06303 -2.36183 D23 1.74780 0.00009 0.00000 0.06230 0.06324 1.81104 D24 1.56037 0.00011 0.00000 0.03224 0.03165 1.59202 D25 -0.12972 0.00034 0.00000 0.02660 0.02647 -0.10325 D26 2.88081 0.00048 0.00000 0.02506 0.02483 2.90564 D27 3.01953 -0.00048 0.00000 -0.05076 -0.05068 2.96885 D28 -0.25313 -0.00034 0.00000 -0.05230 -0.05232 -0.30545 D29 -0.82834 0.00023 0.00000 -0.01467 -0.01442 -0.84275 D30 -2.95990 0.00022 0.00000 -0.01666 -0.01639 -2.97629 D31 1.27925 0.00033 0.00000 -0.02193 -0.02171 1.25754 D32 -3.03162 -0.00014 0.00000 -0.02430 -0.02412 -3.05574 D33 1.12000 -0.00016 0.00000 -0.02629 -0.02609 1.09391 D34 -0.92403 -0.00005 0.00000 -0.03156 -0.03141 -0.95545 D35 1.00370 0.00032 0.00000 -0.02477 -0.02473 0.97897 D36 -1.12787 0.00030 0.00000 -0.02675 -0.02670 -1.15457 D37 3.11128 0.00041 0.00000 -0.03202 -0.03202 3.07926 D38 0.32933 -0.00099 0.00000 -0.08572 -0.08646 0.24287 D39 -1.80224 -0.00101 0.00000 -0.08771 -0.08843 -1.89067 D40 2.43691 -0.00089 0.00000 -0.09297 -0.09375 2.34316 D41 -2.06666 0.00122 0.00000 0.04156 0.04247 -2.02419 D42 -0.27330 0.00079 0.00000 -0.01544 -0.01470 -0.28800 D43 1.76174 0.00082 0.00000 -0.04517 -0.04503 1.71671 D44 -0.08722 0.00074 0.00000 0.02054 0.02125 -0.06597 D45 1.70614 0.00030 0.00000 -0.03645 -0.03592 1.67022 D46 -2.54200 0.00034 0.00000 -0.06619 -0.06625 -2.60826 D47 2.17798 0.00033 0.00000 0.03130 0.03153 2.20950 D48 -2.31185 -0.00010 0.00000 -0.02570 -0.02565 -2.33749 D49 -0.27681 -0.00007 0.00000 -0.05544 -0.05598 -0.33278 D50 2.81695 0.00062 0.00000 -0.03159 -0.03263 2.78432 D51 1.25037 0.00061 0.00000 0.02538 0.02667 1.27704 D52 2.94258 0.00046 0.00000 -0.03845 -0.03868 2.90390 D53 -0.06720 0.00040 0.00000 -0.03666 -0.03677 -0.10397 D54 -0.34497 0.00024 0.00000 -0.01646 -0.01630 -0.36127 D55 2.92843 0.00017 0.00000 -0.01467 -0.01439 2.91404 D56 0.93058 -0.00025 0.00000 0.01290 0.01266 0.94324 D57 -2.07920 -0.00031 0.00000 0.01469 0.01457 -2.06463 D58 0.98541 0.00024 0.00000 0.00773 0.00734 0.99275 D59 -2.02437 0.00017 0.00000 0.00953 0.00924 -2.01512 D60 2.37009 -0.00055 0.00000 -0.02596 -0.02604 2.34405 D61 -1.92520 -0.00053 0.00000 -0.01773 -0.01784 -1.94304 D62 0.18338 -0.00031 0.00000 -0.00587 -0.00587 0.17751 D63 -0.91286 -0.00077 0.00000 -0.00431 -0.00413 -0.91699 D64 1.07503 -0.00075 0.00000 0.00391 0.00407 1.07910 D65 -3.09958 -0.00053 0.00000 0.01577 0.01604 -3.08354 D66 0.97273 0.00110 0.00000 -0.02569 -0.02595 0.94679 D67 2.96063 0.00112 0.00000 -0.01747 -0.01775 2.94288 D68 -1.21398 0.00134 0.00000 -0.00561 -0.00577 -1.21976 D69 0.63676 -0.00038 0.00000 -0.03418 -0.03418 0.60259 D70 2.62466 -0.00036 0.00000 -0.02595 -0.02598 2.59868 D71 -1.54995 -0.00014 0.00000 -0.01409 -0.01400 -1.56396 D72 1.25756 -0.00012 0.00000 -0.06985 -0.06885 1.18871 D73 -0.63520 -0.00077 0.00000 -0.05354 -0.05216 -0.68736 D74 2.99008 -0.00069 0.00000 0.02136 0.02078 3.01086 D75 -0.86934 0.00053 0.00000 -0.05279 -0.05269 -0.92203 D76 -2.76210 -0.00012 0.00000 -0.03648 -0.03600 -2.79810 D77 0.86318 -0.00004 0.00000 0.03842 0.03694 0.90012 D78 -2.83779 0.00077 0.00000 -0.06285 -0.06196 -2.89975 D79 1.55264 0.00011 0.00000 -0.04654 -0.04528 1.50736 D80 -1.10526 0.00019 0.00000 0.02836 0.02766 -1.07760 D81 -0.16078 -0.00074 0.00000 0.02278 0.02216 -0.13862 D82 1.93234 -0.00020 0.00000 0.03457 0.03403 1.96637 D83 0.41200 -0.00055 0.00000 0.01136 0.01074 0.42273 D84 2.54285 -0.00028 0.00000 0.01886 0.01848 2.56133 D85 -1.68058 -0.00035 0.00000 0.02263 0.02234 -1.65824 D86 -1.76763 -0.00011 0.00000 0.03079 0.03043 -1.73719 D87 0.36323 0.00015 0.00000 0.03829 0.03818 0.40141 D88 2.42298 0.00009 0.00000 0.04207 0.04204 2.46502 D89 2.49342 -0.00032 0.00000 0.02956 0.02926 2.52269 D90 -1.65890 -0.00006 0.00000 0.03706 0.03701 -1.62190 D91 0.40085 -0.00012 0.00000 0.04083 0.04087 0.44172 D92 2.10862 -0.00067 0.00000 -0.01754 -0.01636 2.09226 D93 1.61405 -0.00091 0.00000 -0.01995 -0.01986 1.59419 D94 0.35825 -0.00049 0.00000 0.03198 0.03237 0.39063 D95 3.04657 0.00029 0.00000 -0.02260 -0.02242 3.02415 D96 2.89130 -0.00030 0.00000 0.10386 0.10524 2.99654 D97 -0.70356 0.00048 0.00000 0.04928 0.05045 -0.65312 D98 3.02640 0.00026 0.00000 -0.02644 -0.02590 3.00050 D99 2.85632 0.00009 0.00000 -0.03048 -0.03022 2.82610 D100 2.45272 -0.00099 0.00000 0.03790 0.03804 2.49076 D101 2.13397 -0.00123 0.00000 0.02822 0.02791 2.16188 D102 -1.18607 -0.00060 0.00000 -0.01893 -0.01887 -1.20493 D103 -1.46310 -0.00090 0.00000 -0.02397 -0.02378 -1.48688 D104 -1.42841 -0.00050 0.00000 -0.02941 -0.03008 -1.45848 D105 -1.70544 -0.00081 0.00000 -0.03445 -0.03499 -1.74043 D106 2.60715 0.00063 0.00000 -0.05522 -0.05346 2.55368 D107 2.32220 0.00052 0.00000 -0.06581 -0.06404 2.25816 Item Value Threshold Converged? Maximum Force 0.008616 0.000450 NO RMS Force 0.000967 0.000300 NO Maximum Displacement 0.334086 0.001800 NO RMS Displacement 0.046283 0.001200 NO Predicted change in Energy=-1.770947D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.519067 1.392166 -0.971835 2 8 0 0.867718 5.677901 -0.828813 3 6 0 0.930327 4.486826 -0.816840 4 6 0 0.277150 2.264357 -0.797468 5 8 0 -0.084566 3.627434 -1.145002 6 6 0 4.142668 3.825715 -1.296312 7 6 0 3.410812 4.235280 -0.033283 8 6 0 4.461762 1.675080 -0.305265 9 6 0 4.586888 2.504895 -1.383865 10 1 0 4.358061 4.552933 -2.054205 11 1 0 4.908769 2.117338 -2.329576 12 1 0 4.595400 0.614688 -0.435641 13 1 0 3.292669 5.312255 0.006031 14 6 0 4.294342 2.141266 1.113582 15 1 0 3.505392 1.576560 1.591464 16 1 0 5.204732 1.885586 1.650829 17 6 0 4.024260 3.661077 1.243752 18 1 0 3.373635 3.845500 2.087162 19 1 0 4.957462 4.181835 1.424349 20 6 0 2.130236 3.606200 -0.543432 21 1 0 2.560185 3.564375 -1.702521 22 6 0 1.597593 2.327338 -0.225711 23 1 0 1.963438 1.565035 0.416226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.506790 0.000000 3 C 3.420774 1.192779 0.000000 4 C 1.193769 3.464395 2.316546 0.000000 5 O 2.283682 2.282813 1.369764 1.452445 0.000000 6 C 5.268702 3.791364 3.314528 4.198680 4.234585 7 C 4.940458 3.030074 2.613435 3.779994 3.717937 8 C 5.033192 5.404982 4.542979 4.254467 5.018559 9 C 5.242015 4.920190 4.197619 4.356095 4.810367 10 H 5.911714 3.866475 3.644832 4.844668 4.628189 11 H 5.641874 5.591063 4.871432 4.880663 5.349485 12 H 5.200938 6.299708 5.345235 4.636768 5.610874 13 H 5.554517 2.590569 2.634219 4.362184 3.945784 14 C 5.298965 5.293622 4.532635 4.450292 5.146331 15 H 4.775016 5.443901 4.571711 4.074507 4.958036 16 H 6.315355 6.272158 5.579102 5.515314 6.231161 17 C 5.540632 4.280988 3.807929 4.489793 4.752864 18 H 5.525346 4.259133 3.848932 4.517668 4.738521 19 H 6.596691 4.903158 4.618849 5.524357 5.686033 20 C 3.479122 2.442814 1.513287 2.301957 2.295144 21 H 3.838514 2.845137 2.071663 2.778744 2.703611 22 C 2.431357 3.481770 2.336251 1.440293 2.316247 23 H 2.849462 4.434680 3.335361 2.192185 3.299279 6 7 8 9 10 6 C 0.000000 7 C 1.516114 0.000000 8 C 2.389398 2.780844 0.000000 9 C 1.396267 2.490273 1.366612 0.000000 10 H 1.072214 2.254398 3.369211 2.167067 0.000000 11 H 2.138479 3.464464 2.119726 1.071530 2.512217 12 H 3.355058 3.830643 1.076703 2.114731 4.264488 13 H 2.151372 1.084149 3.833109 3.389408 2.440533 14 C 2.944141 2.545745 1.502826 2.540680 3.981843 15 H 3.715383 3.117297 2.126483 3.299095 4.782964 16 H 3.684796 3.402270 2.103003 3.158266 4.643153 17 C 2.548147 1.528674 2.556374 2.925351 3.432689 18 H 3.469827 2.156292 3.408585 3.913724 4.315145 19 H 2.862291 2.125953 3.085629 3.291735 3.549273 20 C 2.159837 1.515211 3.036768 2.820344 2.853409 21 H 1.654555 1.989983 3.022871 2.309018 2.081655 22 C 3.141452 2.639135 2.938577 3.210721 3.989592 23 H 3.576660 3.070367 2.602745 3.317552 4.556839 11 12 13 14 15 11 H 0.000000 12 H 2.437857 0.000000 13 H 4.274849 4.894826 0.000000 14 C 3.497632 2.195716 3.505024 0.000000 15 H 4.199579 2.494488 4.063775 1.081530 0.000000 16 H 3.998115 2.517901 4.254810 1.087574 1.728230 17 C 3.991761 3.525202 2.189422 1.549101 2.176084 18 H 4.985053 4.277312 2.547357 2.167943 2.326192 19 H 4.284445 4.039207 2.461913 2.168001 2.987289 20 C 3.623157 3.877860 2.136301 3.094363 3.250888 21 H 2.828950 3.801018 2.551620 3.600413 3.961712 22 C 3.928642 3.458915 3.440453 3.016751 2.739615 23 H 4.064411 2.925075 3.997095 2.500292 1.938798 16 17 18 19 20 16 H 0.000000 17 C 2.170621 0.000000 18 H 2.717456 1.081048 0.000000 19 H 2.320602 1.083822 1.749557 0.000000 20 C 4.150641 2.604681 2.919474 3.492381 0.000000 21 H 4.588781 3.291411 3.886184 3.988171 1.236969 22 C 4.089988 3.134788 3.287632 4.177389 1.421318 23 H 3.483243 3.053715 3.159304 4.102211 2.261663 21 22 23 21 H 0.000000 22 C 2.153557 0.000000 23 H 2.973643 1.061618 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.673203 2.125832 0.012563 2 8 0 -1.806884 -2.294580 -0.130978 3 6 0 -1.602987 -1.122769 -0.041499 4 6 0 -1.966964 1.165004 -0.043286 5 8 0 -2.557388 -0.152646 0.114172 6 6 0 1.467459 -0.912279 1.189007 7 6 0 1.003154 -1.165486 -0.231875 8 6 0 2.257975 1.219449 0.454129 9 6 0 2.032353 0.333361 1.469791 10 1 0 1.415027 -1.694424 1.920542 11 1 0 2.171162 0.632828 2.489216 12 1 0 2.482252 2.246179 0.688253 13 1 0 0.770907 -2.214718 -0.375239 14 6 0 2.368073 0.842768 -0.996552 15 1 0 1.782802 1.527070 -1.595630 16 1 0 3.401391 0.999938 -1.297166 17 6 0 1.957699 -0.620970 -1.294510 18 1 0 1.501774 -0.680529 -2.272902 19 1 0 2.839192 -1.251533 -1.300163 20 6 0 -0.276997 -0.396536 0.024629 21 1 0 -0.123791 -0.463142 1.250265 22 6 0 -0.567256 0.954146 -0.309364 23 1 0 0.024031 1.689365 -0.796053 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3123116 0.6682834 0.5410232 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 796.1028226256 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 4.22D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\final project\Dielsalder_react_prod_ENDO_Qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999717 0.022083 0.008857 0.000216 Ang= 2.73 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.531435110 A.U. after 15 cycles NFock= 15 Conv=0.40D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000189731 0.000540624 0.001115611 2 8 -0.000224912 -0.001920929 0.001136131 3 6 -0.006037479 -0.005253992 -0.007947272 4 6 -0.001861629 0.002758276 0.002522064 5 8 0.004391816 0.003404074 0.001182510 6 6 -0.007760147 0.004380563 -0.006059784 7 6 -0.001689581 0.003705100 0.004283408 8 6 -0.001549510 0.004707173 -0.013970315 9 6 0.002271648 -0.016184660 0.013673396 10 1 0.001951901 0.000863378 0.000785119 11 1 -0.001409333 -0.000685068 -0.000100101 12 1 0.004370754 0.002794825 -0.000622705 13 1 -0.000225248 -0.002780713 0.002777354 14 6 -0.001649485 0.002317180 0.000366599 15 1 -0.000339217 -0.000332552 0.000882345 16 1 0.000457813 0.000018647 -0.000528464 17 6 0.001738301 -0.000814742 -0.002441339 18 1 -0.000368136 0.000839847 -0.000066195 19 1 0.000136311 -0.000128685 0.000508659 20 6 -0.006872936 -0.002526539 0.020899107 21 1 0.010791281 -0.004023794 -0.010051798 22 6 0.003667211 0.005232161 -0.003287572 23 1 0.000020847 0.003089828 -0.005056758 ------------------------------------------------------------------- Cartesian Forces: Max 0.020899107 RMS 0.005233872 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015861163 RMS 0.001929531 Search for a saddle point. Step number 91 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 90 91 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01946 -0.00447 0.00465 0.00669 0.01218 Eigenvalues --- 0.01410 0.01579 0.01788 0.01927 0.02240 Eigenvalues --- 0.02500 0.02711 0.02929 0.03219 0.03364 Eigenvalues --- 0.03613 0.03935 0.04000 0.04136 0.04318 Eigenvalues --- 0.04402 0.04549 0.05111 0.05919 0.06720 Eigenvalues --- 0.06828 0.07784 0.08078 0.08281 0.09129 Eigenvalues --- 0.11014 0.12122 0.12507 0.12824 0.13535 Eigenvalues --- 0.13942 0.15496 0.16754 0.17464 0.18932 Eigenvalues --- 0.22419 0.22951 0.23619 0.25281 0.25866 Eigenvalues --- 0.26935 0.27692 0.28628 0.29092 0.29488 Eigenvalues --- 0.29745 0.30078 0.30690 0.31143 0.33901 Eigenvalues --- 0.35120 0.35591 0.35665 0.36445 0.45635 Eigenvalues --- 0.55325 0.85640 0.870561000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D40 D39 D38 R27 D51 1 0.24607 0.24603 0.24114 -0.21962 -0.19294 A14 R21 D28 A45 D41 1 0.17908 0.17110 0.16000 0.14851 -0.14595 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00026 0.00878 -0.00930 -0.01946 2 R2 -0.00027 0.00177 -0.00053 -0.00447 3 R3 -0.02145 0.02959 0.00035 0.00465 4 R4 0.00188 -0.00454 0.00146 0.00669 5 R5 -0.00905 0.00655 -0.00117 0.01218 6 R6 0.01493 -0.01656 0.00093 0.01410 7 R7 0.00631 -0.02575 -0.00090 0.01579 8 R8 -0.02217 -0.04577 -0.00073 0.01788 9 R9 -0.00023 -0.00034 -0.00040 0.01927 10 R10 -0.03369 0.00553 0.00047 0.02240 11 R11 0.00379 0.01995 0.00172 0.02500 12 R12 -0.09107 0.00911 -0.00011 0.02711 13 R13 -0.22852 0.12880 0.00098 0.02929 14 R14 -0.02812 0.07382 0.00040 0.03219 15 R15 0.00374 -0.00112 -0.00189 0.03364 16 R16 -0.04022 -0.01551 -0.00083 0.03613 17 R17 -0.20602 -0.12947 -0.00109 0.03935 18 R18 -0.14446 -0.11827 0.00005 0.04000 19 R19 -0.00024 -0.00084 -0.00115 0.04136 20 R20 -0.20379 -0.03671 0.00154 0.04318 21 R21 -0.13804 0.17110 0.00057 0.04402 22 R22 -0.00041 -0.00274 -0.00053 0.04549 23 R23 -0.00035 0.00078 0.00013 0.05111 24 R24 -0.04551 -0.00133 -0.00094 0.05919 25 R25 -0.00042 -0.00140 -0.00243 0.06720 26 R26 -0.00039 -0.00192 -0.00465 0.06828 27 R27 0.03318 -0.21962 0.00077 0.07784 28 R28 0.06677 0.09468 0.00048 0.08078 29 R29 0.01879 -0.03510 -0.00052 0.08281 30 A1 -0.00301 -0.00696 0.00100 0.09129 31 A2 -0.00630 0.01589 -0.00149 0.11014 32 A3 0.00990 -0.01051 -0.00065 0.12122 33 A4 -0.01514 -0.01719 0.00026 0.12507 34 A5 -0.01610 -0.00453 -0.00144 0.12824 35 A6 0.03167 0.01955 0.00081 0.13535 36 A7 -0.00414 -0.00087 0.00411 0.13942 37 A8 0.00007 0.02211 0.00554 0.15496 38 A9 0.00069 -0.00250 -0.00214 0.16754 39 A10 -0.00098 -0.00926 0.00429 0.17464 40 A11 -0.00798 0.02265 0.00353 0.18932 41 A12 -0.01424 -0.02829 0.00090 0.22419 42 A13 0.12613 0.07377 -0.00366 0.22951 43 A14 0.06703 0.17908 -0.00131 0.23619 44 A15 -0.01225 -0.01394 0.00172 0.25281 45 A16 0.06106 0.00900 0.00579 0.25866 46 A17 -0.12651 -0.04521 0.00573 0.26935 47 A18 -0.05628 -0.04360 -0.00163 0.27692 48 A19 -0.00383 0.00196 0.00420 0.28628 49 A20 0.05443 -0.02494 -0.00176 0.29092 50 A21 0.13037 0.07655 -0.00148 0.29488 51 A22 0.15431 0.08383 0.00103 0.29745 52 A23 -0.05057 0.00988 -0.00173 0.30078 53 A24 -0.03851 0.02665 -0.00019 0.30690 54 A25 -0.09038 -0.00492 0.00230 0.31143 55 A26 -0.13269 -0.02437 -0.00938 0.33901 56 A27 -0.03284 -0.01775 0.00577 0.35120 57 A28 0.01520 0.02680 -0.00138 0.35591 58 A29 0.01741 -0.00457 0.00204 0.35665 59 A30 0.02615 0.00812 -0.00855 0.36445 60 A31 -0.00820 -0.01850 0.01275 0.45635 61 A32 -0.02919 0.00524 -0.00209 0.55325 62 A33 -0.00499 0.00046 -0.00139 0.85640 63 A34 -0.00420 -0.00111 -0.00329 0.87056 64 A35 0.02216 0.00502 0.000001000.00000 65 A36 0.00238 0.00809 0.000001000.00000 66 A37 -0.01736 -0.01435 0.000001000.00000 67 A38 0.01622 0.00654 0.000001000.00000 68 A39 0.00046 -0.00030 0.000001000.00000 69 A40 -0.00158 -0.00338 0.000001000.00000 70 A41 0.00012 0.00339 0.000001000.00000 71 A42 0.07597 -0.01965 0.000001000.00000 72 A43 -0.07250 0.02312 0.000001000.00000 73 A44 0.00411 -0.00697 0.000001000.00000 74 A45 -0.10045 0.14851 0.000001000.00000 75 A46 0.00918 -0.04312 0.000001000.00000 76 A47 -0.06839 0.01615 0.000001000.00000 77 A48 -0.00914 -0.04944 0.000001000.00000 78 A49 0.03818 -0.04267 0.000001000.00000 79 A50 0.04383 -0.06123 0.000001000.00000 80 A51 -0.13272 0.08043 0.000001000.00000 81 A52 -0.04378 -0.02182 0.000001000.00000 82 A53 0.06762 0.00806 0.000001000.00000 83 A54 0.00478 0.01390 0.000001000.00000 84 A55 0.02534 -0.00103 0.000001000.00000 85 A56 0.02384 -0.01376 0.000001000.00000 86 A57 -0.05485 0.09528 0.000001000.00000 87 A58 -0.04550 -0.00127 0.000001000.00000 88 A59 -0.04664 -0.01543 0.000001000.00000 89 D1 0.01614 0.05022 0.000001000.00000 90 D2 0.00746 0.07319 0.000001000.00000 91 D3 -0.17180 0.10023 0.000001000.00000 92 D4 -0.02757 -0.08206 0.000001000.00000 93 D5 -0.01843 -0.03261 0.000001000.00000 94 D6 -0.16259 0.07514 0.000001000.00000 95 D7 -0.01836 -0.10714 0.000001000.00000 96 D8 -0.00922 -0.05770 0.000001000.00000 97 D9 0.00717 -0.09083 0.000001000.00000 98 D10 -0.00007 -0.05243 0.000001000.00000 99 D11 0.15098 0.02403 0.000001000.00000 100 D12 -0.00680 0.06492 0.000001000.00000 101 D13 0.04805 -0.03036 0.000001000.00000 102 D14 0.16032 -0.02342 0.000001000.00000 103 D15 0.00254 0.01747 0.000001000.00000 104 D16 0.05739 -0.07781 0.000001000.00000 105 D17 -0.02746 0.04889 0.000001000.00000 106 D18 0.00762 0.07181 0.000001000.00000 107 D19 0.08869 0.09238 0.000001000.00000 108 D20 0.07413 0.12336 0.000001000.00000 109 D21 -0.02392 -0.11839 0.000001000.00000 110 D22 0.01117 -0.09547 0.000001000.00000 111 D23 0.09223 -0.07490 0.000001000.00000 112 D24 0.07767 -0.04392 0.000001000.00000 113 D25 -0.00421 -0.04938 0.000001000.00000 114 D26 -0.00484 -0.01128 0.000001000.00000 115 D27 -0.00776 0.12191 0.000001000.00000 116 D28 -0.00839 0.16000 0.000001000.00000 117 D29 -0.03186 -0.00305 0.000001000.00000 118 D30 -0.02190 0.00184 0.000001000.00000 119 D31 -0.02190 0.00188 0.000001000.00000 120 D32 0.00183 0.00166 0.000001000.00000 121 D33 0.01179 0.00655 0.000001000.00000 122 D34 0.01179 0.00659 0.000001000.00000 123 D35 0.04517 0.04581 0.000001000.00000 124 D36 0.05513 0.05070 0.000001000.00000 125 D37 0.05513 0.05074 0.000001000.00000 126 D38 0.05959 0.24114 0.000001000.00000 127 D39 0.06955 0.24603 0.000001000.00000 128 D40 0.06955 0.24607 0.000001000.00000 129 D41 0.12117 -0.14595 0.000001000.00000 130 D42 -0.01037 -0.03644 0.000001000.00000 131 D43 -0.07611 0.00682 0.000001000.00000 132 D44 0.17123 -0.09166 0.000001000.00000 133 D45 0.03969 0.01784 0.000001000.00000 134 D46 -0.02604 0.06111 0.000001000.00000 135 D47 0.09885 -0.14405 0.000001000.00000 136 D48 -0.03269 -0.03455 0.000001000.00000 137 D49 -0.09843 0.00872 0.000001000.00000 138 D50 0.00563 0.00253 0.000001000.00000 139 D51 -0.09297 -0.19294 0.000001000.00000 140 D52 -0.00086 0.07823 0.000001000.00000 141 D53 -0.00002 0.03744 0.000001000.00000 142 D54 -0.00422 -0.05352 0.000001000.00000 143 D55 -0.00338 -0.09431 0.000001000.00000 144 D56 -0.03332 0.00085 0.000001000.00000 145 D57 -0.03248 -0.03995 0.000001000.00000 146 D58 -0.05951 -0.03618 0.000001000.00000 147 D59 -0.05866 -0.07697 0.000001000.00000 148 D60 -0.01972 0.12195 0.000001000.00000 149 D61 -0.01671 0.11671 0.000001000.00000 150 D62 -0.01313 0.11329 0.000001000.00000 151 D63 -0.02031 -0.00579 0.000001000.00000 152 D64 -0.01730 -0.01103 0.000001000.00000 153 D65 -0.01372 -0.01445 0.000001000.00000 154 D66 -0.09931 0.02098 0.000001000.00000 155 D67 -0.09630 0.01574 0.000001000.00000 156 D68 -0.09272 0.01232 0.000001000.00000 157 D69 -0.11301 0.02650 0.000001000.00000 158 D70 -0.11000 0.02127 0.000001000.00000 159 D71 -0.10642 0.01784 0.000001000.00000 160 D72 -0.11238 0.09644 0.000001000.00000 161 D73 0.02093 0.08591 0.000001000.00000 162 D74 0.08353 0.10292 0.000001000.00000 163 D75 -0.15448 0.05777 0.000001000.00000 164 D76 -0.02118 0.04725 0.000001000.00000 165 D77 0.04143 0.06426 0.000001000.00000 166 D78 -0.07533 0.05057 0.000001000.00000 167 D79 0.05797 0.04005 0.000001000.00000 168 D80 0.12058 0.05706 0.000001000.00000 169 D81 0.08061 0.10483 0.000001000.00000 170 D82 0.07920 0.05369 0.000001000.00000 171 D83 0.03738 -0.07570 0.000001000.00000 172 D84 0.01722 -0.08867 0.000001000.00000 173 D85 0.01669 -0.08674 0.000001000.00000 174 D86 0.02774 -0.08944 0.000001000.00000 175 D87 0.00759 -0.10241 0.000001000.00000 176 D88 0.00706 -0.10049 0.000001000.00000 177 D89 0.02323 -0.09230 0.000001000.00000 178 D90 0.00308 -0.10527 0.000001000.00000 179 D91 0.00255 -0.10334 0.000001000.00000 180 D92 0.05201 0.00751 0.000001000.00000 181 D93 0.07498 0.00606 0.000001000.00000 182 D94 -0.00268 0.02516 0.000001000.00000 183 D95 -0.15093 0.11096 0.000001000.00000 184 D96 0.19337 -0.11298 0.000001000.00000 185 D97 0.04512 -0.02719 0.000001000.00000 186 D98 -0.17677 0.11190 0.000001000.00000 187 D99 -0.18589 0.10115 0.000001000.00000 188 D100 0.07271 -0.03074 0.000001000.00000 189 D101 0.08615 -0.01499 0.000001000.00000 190 D102 -0.04534 0.05016 0.000001000.00000 191 D103 -0.05579 0.04520 0.000001000.00000 192 D104 -0.03161 0.05435 0.000001000.00000 193 D105 -0.04205 0.04940 0.000001000.00000 194 D106 -0.15268 0.09381 0.000001000.00000 195 D107 -0.17314 0.08126 0.000001000.00000 RFO step: Lambda0=3.728328634D-03 Lambda=-4.65543455D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.655 Iteration 1 RMS(Cart)= 0.02952988 RMS(Int)= 0.00186143 Iteration 2 RMS(Cart)= 0.00144292 RMS(Int)= 0.00066633 Iteration 3 RMS(Cart)= 0.00000476 RMS(Int)= 0.00066631 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00066631 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25590 -0.00068 0.00000 -0.00188 -0.00188 2.25401 R2 2.25403 -0.00192 0.00000 -0.00159 -0.00159 2.25243 R3 2.58848 -0.00702 0.00000 0.00960 0.01026 2.59874 R4 2.85970 0.00183 0.00000 -0.00531 -0.00538 2.85431 R5 2.74472 -0.00214 0.00000 -0.01258 -0.01212 2.73261 R6 2.72176 -0.00004 0.00000 0.01202 0.01164 2.73340 R7 2.86504 0.00102 0.00000 0.00696 0.00723 2.87227 R8 2.63856 0.00601 0.00000 -0.00449 -0.00434 2.63422 R9 2.02619 0.00042 0.00000 0.00007 0.00007 2.02626 R10 2.04875 -0.00331 0.00000 -0.00890 -0.00878 2.03997 R11 2.88878 -0.00266 0.00000 -0.00656 -0.00644 2.88233 R12 2.86333 0.00035 0.00000 0.01814 0.01876 2.88209 R13 3.76052 0.00131 0.00000 0.00169 0.00166 3.76219 R14 2.58252 -0.01586 0.00000 -0.01959 -0.01968 2.56284 R15 2.03467 -0.00317 0.00000 -0.01149 -0.01110 2.02357 R16 2.83993 0.00209 0.00000 0.01552 0.01550 2.85543 R17 5.55311 -0.00017 0.00000 -0.16646 -0.16735 5.38575 R18 4.91847 -0.00082 0.00000 -0.01884 -0.02005 4.89843 R19 2.02490 -0.00009 0.00000 0.00027 0.00027 2.02516 R20 5.52759 0.00134 0.00000 0.04460 0.04474 5.57233 R21 4.82186 0.00060 0.00000 -0.00964 -0.00960 4.81226 R22 2.04379 0.00081 0.00000 0.00034 0.00034 2.04414 R23 2.05522 0.00012 0.00000 -0.00103 -0.00103 2.05418 R24 2.92738 -0.00145 0.00000 0.00030 0.00001 2.92739 R25 2.04288 0.00031 0.00000 0.00043 0.00043 2.04331 R26 2.04813 0.00014 0.00000 -0.00060 -0.00060 2.04753 R27 2.33753 0.00812 0.00000 -0.00088 -0.00045 2.33708 R28 2.68590 -0.00812 0.00000 -0.00851 -0.00837 2.67753 R29 2.00617 -0.00408 0.00000 -0.04174 -0.03998 1.96618 A1 2.19594 -0.00114 0.00000 -0.00622 -0.00607 2.18986 A2 2.24533 -0.00103 0.00000 0.01059 0.01075 2.25607 A3 1.83970 0.00225 0.00000 -0.00397 -0.00430 1.83540 A4 2.07672 0.00005 0.00000 0.00540 0.00579 2.08250 A5 2.34817 -0.00041 0.00000 -0.00766 -0.00728 2.34089 A6 1.85695 0.00037 0.00000 0.00244 0.00167 1.85862 A7 1.92512 -0.00147 0.00000 -0.00150 -0.00121 1.92391 A8 2.05032 -0.00244 0.00000 0.00107 0.00096 2.05128 A9 2.09741 0.00106 0.00000 -0.00287 -0.00284 2.09457 A10 2.13336 0.00130 0.00000 0.00173 0.00182 2.13518 A11 1.92961 0.00068 0.00000 0.00527 0.00537 1.93498 A12 1.98314 0.00095 0.00000 0.00393 0.00377 1.98691 A13 1.58613 -0.00046 0.00000 0.01300 0.01325 1.59938 A14 0.94772 -0.00308 0.00000 0.01598 0.01617 0.96389 A15 1.96771 -0.00085 0.00000 -0.00204 -0.00208 1.96563 A16 1.90979 0.00049 0.00000 -0.00232 -0.00234 1.90745 A17 2.05383 -0.00059 0.00000 -0.01454 -0.01484 2.03899 A18 2.41229 0.00004 0.00000 0.00175 0.00135 2.41364 A19 2.08412 -0.00160 0.00000 0.00954 0.00780 2.09192 A20 2.17364 0.00128 0.00000 -0.00807 -0.00904 2.16460 A21 1.54662 0.00060 0.00000 0.03139 0.03251 1.57913 A22 1.90958 -0.00032 0.00000 0.04528 0.04256 1.95214 A23 2.01934 0.00027 0.00000 -0.01028 -0.01073 2.00861 A24 1.92075 0.00159 0.00000 0.01382 0.01327 1.93402 A25 1.36638 -0.00121 0.00000 0.02323 0.02268 1.38906 A26 1.20731 -0.00075 0.00000 -0.01884 -0.01847 1.18884 A27 2.08952 0.00160 0.00000 -0.00880 -0.00920 2.08032 A28 2.08639 -0.00037 0.00000 0.01114 0.01127 2.09766 A29 2.09956 -0.00127 0.00000 -0.00033 -0.00023 2.09932 A30 1.91395 -0.00007 0.00000 0.00320 0.00355 1.91751 A31 1.87570 -0.00052 0.00000 -0.01355 -0.01383 1.86187 A32 1.98570 0.00092 0.00000 0.01282 0.01266 1.99835 A33 1.84379 0.00018 0.00000 0.00065 0.00063 1.84441 A34 1.92618 -0.00040 0.00000 -0.00144 -0.00217 1.92401 A35 1.91249 -0.00016 0.00000 -0.00289 -0.00209 1.91040 A36 1.94796 -0.00140 0.00000 -0.01225 -0.01317 1.93479 A37 1.92426 0.00007 0.00000 -0.00336 -0.00339 1.92088 A38 1.87994 0.00056 0.00000 0.00917 0.00977 1.88971 A39 1.91544 0.00096 0.00000 0.00923 0.00939 1.92483 A40 1.91270 0.00018 0.00000 -0.00134 -0.00093 1.91177 A41 1.88203 -0.00035 0.00000 -0.00117 -0.00133 1.88070 A42 2.08215 0.00044 0.00000 0.02008 0.02034 2.10249 A43 1.69712 0.00141 0.00000 0.00241 0.00293 1.70005 A44 1.84091 -0.00126 0.00000 0.00467 0.00439 1.84530 A45 1.60657 -0.00238 0.00000 -0.00672 -0.00714 1.59943 A46 2.23321 0.00157 0.00000 -0.01583 -0.01602 2.21719 A47 3.53803 0.00015 0.00000 0.00708 0.00732 3.54535 A48 1.93765 0.00015 0.00000 -0.00711 -0.00708 1.93057 A49 0.86475 -0.00016 0.00000 0.00719 0.00747 0.87221 A50 0.98745 -0.00058 0.00000 0.00623 0.00649 0.99394 A51 2.63237 0.00042 0.00000 -0.01748 -0.01850 2.61386 A52 1.86939 0.00094 0.00000 -0.00400 -0.00329 1.86610 A53 2.12301 -0.00001 0.00000 -0.00971 -0.00921 2.11381 A54 1.39834 -0.00039 0.00000 0.02983 0.02976 1.42810 A55 1.07140 -0.00060 0.00000 0.06590 0.06686 1.13826 A56 3.99240 0.00093 0.00000 -0.01371 -0.01250 3.97991 A57 3.27527 0.00013 0.00000 0.15858 0.15824 3.43352 A58 1.70400 0.00144 0.00000 -0.07318 -0.07368 1.63032 A59 1.94687 0.00111 0.00000 -0.10180 -0.10210 1.84477 D1 -2.97170 0.00050 0.00000 0.02524 0.02514 -2.94656 D2 0.23656 -0.00064 0.00000 0.01884 0.01888 0.25544 D3 0.15943 -0.00174 0.00000 -0.02751 -0.02760 0.13183 D4 -1.52421 0.00013 0.00000 -0.02494 -0.02492 -1.54913 D5 2.82132 -0.00002 0.00000 -0.01783 -0.01784 2.80348 D6 -3.05138 -0.00055 0.00000 -0.02176 -0.02192 -3.07330 D7 1.54816 0.00132 0.00000 -0.01919 -0.01924 1.52892 D8 -0.38948 0.00117 0.00000 -0.01208 -0.01216 -0.40165 D9 3.09310 -0.00057 0.00000 -0.01757 -0.01740 3.07570 D10 -0.00062 -0.00082 0.00000 -0.02053 -0.02036 -0.02098 D11 1.19214 -0.00036 0.00000 -0.03659 -0.03622 1.15592 D12 2.94694 0.00084 0.00000 0.00875 0.00847 2.95541 D13 -0.32833 0.00071 0.00000 -0.14983 -0.14977 -0.47811 D14 -2.00822 -0.00002 0.00000 -0.03232 -0.03201 -2.04023 D15 -0.25341 0.00118 0.00000 0.01301 0.01267 -0.24074 D16 2.75450 0.00105 0.00000 -0.14557 -0.14557 2.60893 D17 2.94455 -0.00077 0.00000 0.03511 0.03528 2.97983 D18 0.71176 -0.00096 0.00000 0.03022 0.03043 0.74219 D19 -1.39855 -0.00032 0.00000 0.03876 0.03916 -1.35940 D20 -1.61757 -0.00070 0.00000 0.03157 0.03189 -1.58568 D21 -0.12904 0.00052 0.00000 0.03615 0.03622 -0.09282 D22 -2.36183 0.00034 0.00000 0.03126 0.03137 -2.33047 D23 1.81104 0.00097 0.00000 0.03980 0.04010 1.85114 D24 1.59202 0.00059 0.00000 0.03262 0.03283 1.62485 D25 -0.10325 0.00079 0.00000 -0.00848 -0.00807 -0.11132 D26 2.90564 0.00036 0.00000 0.00862 0.00868 2.91433 D27 2.96885 -0.00055 0.00000 -0.00974 -0.00923 2.95961 D28 -0.30545 -0.00098 0.00000 0.00736 0.00753 -0.29792 D29 -0.84275 0.00139 0.00000 0.01452 0.01418 -0.82857 D30 -2.97629 0.00108 0.00000 0.01351 0.01355 -2.96274 D31 1.25754 0.00113 0.00000 0.01143 0.01134 1.26888 D32 -3.05574 0.00038 0.00000 0.00564 0.00530 -3.05043 D33 1.09391 0.00007 0.00000 0.00462 0.00467 1.09858 D34 -0.95545 0.00012 0.00000 0.00254 0.00247 -0.95298 D35 0.97897 0.00107 0.00000 0.02510 0.02471 1.00368 D36 -1.15457 0.00076 0.00000 0.02409 0.02407 -1.13049 D37 3.07926 0.00082 0.00000 0.02201 0.02187 3.10113 D38 0.24287 -0.00227 0.00000 0.04244 0.04229 0.28516 D39 -1.89067 -0.00258 0.00000 0.04143 0.04166 -1.84901 D40 2.34316 -0.00252 0.00000 0.03935 0.03945 2.38261 D41 -2.02419 0.00079 0.00000 -0.01467 -0.01516 -2.03935 D42 -0.28800 0.00110 0.00000 -0.01314 -0.01333 -0.30133 D43 1.71671 -0.00039 0.00000 -0.03670 -0.03685 1.67986 D44 -0.06597 0.00142 0.00000 -0.00436 -0.00463 -0.07060 D45 1.67022 0.00173 0.00000 -0.00283 -0.00280 1.66742 D46 -2.60826 0.00023 0.00000 -0.02639 -0.02632 -2.63458 D47 2.20950 0.00013 0.00000 -0.02282 -0.02303 2.18648 D48 -2.33749 0.00045 0.00000 -0.02129 -0.02120 -2.35869 D49 -0.33278 -0.00105 0.00000 -0.04486 -0.04472 -0.37750 D50 2.78432 0.00056 0.00000 -0.01220 -0.01225 2.77207 D51 1.27704 0.00258 0.00000 -0.03612 -0.03630 1.24074 D52 2.90390 0.00108 0.00000 0.04690 0.04714 2.95104 D53 -0.10397 0.00145 0.00000 0.02879 0.02948 -0.07449 D54 -0.36127 0.00054 0.00000 -0.04295 -0.04255 -0.40382 D55 2.91404 0.00090 0.00000 -0.06105 -0.06021 2.85383 D56 0.94324 -0.00080 0.00000 0.01000 0.00965 0.95289 D57 -2.06463 -0.00044 0.00000 -0.00810 -0.00801 -2.07264 D58 0.99275 -0.00032 0.00000 -0.03944 -0.04127 0.95148 D59 -2.01512 0.00004 0.00000 -0.05755 -0.05893 -2.07406 D60 2.34405 -0.00021 0.00000 0.08770 0.08709 2.43114 D61 -1.94304 -0.00031 0.00000 0.08283 0.08223 -1.86081 D62 0.17751 -0.00030 0.00000 0.07775 0.07776 0.25526 D63 -0.91699 -0.00086 0.00000 0.00212 0.00244 -0.91455 D64 1.07910 -0.00096 0.00000 -0.00274 -0.00241 1.07669 D65 -3.08354 -0.00095 0.00000 -0.00782 -0.00689 -3.09042 D66 0.94679 0.00036 0.00000 0.02845 0.02763 0.97442 D67 2.94288 0.00026 0.00000 0.02358 0.02278 2.96566 D68 -1.21976 0.00027 0.00000 0.01850 0.01831 -1.20145 D69 0.60259 0.00101 0.00000 0.04117 0.04337 0.64596 D70 2.59868 0.00090 0.00000 0.03631 0.03852 2.63720 D71 -1.56396 0.00092 0.00000 0.03123 0.03404 -1.52991 D72 1.18871 -0.00048 0.00000 0.04129 0.04082 1.22953 D73 -0.68736 -0.00189 0.00000 0.00193 0.00197 -0.68539 D74 3.01086 -0.00157 0.00000 0.13578 0.13434 -3.13799 D75 -0.92203 0.00070 0.00000 0.01544 0.01532 -0.90671 D76 -2.79810 -0.00071 0.00000 -0.02391 -0.02352 -2.82162 D77 0.90012 -0.00039 0.00000 0.10994 0.10884 1.00896 D78 -2.89975 0.00090 0.00000 0.02020 0.02020 -2.87955 D79 1.50736 -0.00051 0.00000 -0.01916 -0.01864 1.48872 D80 -1.07760 -0.00019 0.00000 0.11469 0.11373 -0.96388 D81 -0.13862 -0.00166 0.00000 0.14175 0.14250 0.00388 D82 1.96637 -0.00033 0.00000 0.11894 0.11877 2.08513 D83 0.42273 -0.00007 0.00000 -0.05735 -0.05679 0.36595 D84 2.56133 -0.00026 0.00000 -0.06348 -0.06352 2.49781 D85 -1.65824 -0.00001 0.00000 -0.06020 -0.06008 -1.71832 D86 -1.73719 -0.00034 0.00000 -0.06995 -0.06929 -1.80648 D87 0.40141 -0.00053 0.00000 -0.07608 -0.07602 0.32539 D88 2.46502 -0.00028 0.00000 -0.07280 -0.07258 2.39244 D89 2.52269 -0.00024 0.00000 -0.06821 -0.06758 2.45510 D90 -1.62190 -0.00043 0.00000 -0.07434 -0.07432 -1.69621 D91 0.44172 -0.00017 0.00000 -0.07106 -0.07088 0.37084 D92 2.09226 0.00021 0.00000 0.01952 0.01976 2.11202 D93 1.59419 0.00114 0.00000 0.02244 0.02272 1.61691 D94 0.39063 -0.00239 0.00000 -0.00104 -0.00051 0.39011 D95 3.02415 -0.00188 0.00000 -0.01089 -0.01086 3.01330 D96 2.99654 -0.00101 0.00000 0.02402 0.02427 3.02081 D97 -0.65312 -0.00050 0.00000 0.01418 0.01393 -0.63919 D98 3.00050 -0.00197 0.00000 -0.01935 -0.02085 2.97966 D99 2.82610 -0.00138 0.00000 -0.02002 -0.02109 2.80502 D100 2.49076 -0.00213 0.00000 0.01551 0.01624 2.50700 D101 2.16188 -0.00182 0.00000 0.01941 0.02015 2.18203 D102 -1.20493 -0.00200 0.00000 -0.02850 -0.02838 -1.23332 D103 -1.48688 -0.00168 0.00000 -0.02252 -0.02203 -1.50891 D104 -1.45848 -0.00169 0.00000 -0.03710 -0.03712 -1.49560 D105 -1.74043 -0.00136 0.00000 -0.03112 -0.03077 -1.77120 D106 2.55368 0.00032 0.00000 -0.00071 0.00129 2.55498 D107 2.25816 0.00101 0.00000 -0.00932 -0.00620 2.25196 Item Value Threshold Converged? Maximum Force 0.015861 0.000450 NO RMS Force 0.001930 0.000300 NO Maximum Displacement 0.169419 0.001800 NO RMS Displacement 0.029860 0.001200 NO Predicted change in Energy=-4.085524D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.473447 1.357732 -0.979471 2 8 0 0.820932 5.665249 -0.798533 3 6 0 0.919776 4.477460 -0.808604 4 6 0 0.303558 2.246359 -0.808273 5 8 0 -0.076593 3.596740 -1.158943 6 6 0 4.171815 3.824139 -1.294886 7 6 0 3.428181 4.241813 -0.036805 8 6 0 4.399522 1.668365 -0.331848 9 6 0 4.570092 2.492081 -1.395645 10 1 0 4.427580 4.556778 -2.034848 11 1 0 4.906100 2.099658 -2.334571 12 1 0 4.535129 0.612529 -0.448010 13 1 0 3.314440 5.314520 0.004370 14 6 0 4.282622 2.145866 1.096974 15 1 0 3.519235 1.578968 1.612692 16 1 0 5.218714 1.892590 1.588108 17 6 0 4.015570 3.664396 1.246937 18 1 0 3.346075 3.847180 2.076104 19 1 0 4.947031 4.177277 1.455064 20 6 0 2.132218 3.616824 -0.542685 21 1 0 2.560221 3.581677 -1.702459 22 6 0 1.628780 2.328750 -0.234487 23 1 0 1.942315 1.654688 0.493448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.501428 0.000000 3 C 3.420960 1.191937 0.000000 4 C 1.192772 3.457828 2.314635 0.000000 5 O 2.280978 2.283456 1.375193 1.446033 0.000000 6 C 5.268881 3.855447 3.352471 4.205900 4.256661 7 C 4.942595 3.066618 2.635014 3.786855 3.736142 8 C 4.925621 5.385089 4.497438 4.163890 4.943513 9 C 5.186255 4.947902 4.196565 4.313780 4.782048 10 H 5.947081 3.970528 3.716807 4.883654 4.687905 11 H 5.596988 5.635729 4.886030 4.851236 5.333909 12 H 5.091524 6.280773 5.304574 4.550317 5.538856 13 H 5.565268 2.642962 2.663835 4.374861 3.975320 14 C 5.249093 5.287939 4.514011 4.412824 5.118296 15 H 4.765477 5.458254 4.584880 4.080081 4.968234 16 H 6.267314 6.266538 5.559375 5.479649 6.204086 17 C 5.516237 4.288715 3.803980 4.473673 4.747487 18 H 5.488410 4.236185 3.821743 4.487669 4.716238 19 H 6.577110 4.931273 4.629589 5.514796 5.692702 20 C 3.476171 2.445603 1.510438 2.300588 2.293256 21 H 3.830376 2.860678 2.071826 2.770409 2.692289 22 C 2.432537 3.478935 2.334363 1.446455 2.317480 23 H 2.844922 4.360197 3.272456 2.174874 3.252376 6 7 8 9 10 6 C 0.000000 7 C 1.519938 0.000000 8 C 2.372057 2.766440 0.000000 9 C 1.393971 2.492382 1.356196 0.000000 10 H 1.072250 2.256142 3.353196 2.166071 0.000000 11 H 2.143351 3.471714 2.110340 1.071671 2.521161 12 H 3.341203 3.816560 1.070828 2.105220 4.252849 13 H 2.155086 1.079506 3.819017 3.391587 2.443699 14 C 2.924016 2.531505 1.511027 2.532914 3.954973 15 H 3.731041 3.133669 2.136383 3.314841 4.795518 16 H 3.624712 3.371231 2.099424 3.111733 4.566137 17 C 2.551626 1.525264 2.573736 2.943647 3.425815 18 H 3.470728 2.151014 3.413974 3.922697 4.309653 19 H 2.878870 2.129963 3.128491 3.332943 3.548709 20 C 2.183746 1.525139 2.996934 2.817059 2.894607 21 H 1.679923 1.990864 2.987033 2.306715 2.132682 22 C 3.134910 2.633768 2.850018 3.166431 4.004833 23 H 3.588221 3.030212 2.592136 3.342920 4.581589 11 12 13 14 15 11 H 0.000000 12 H 2.430696 0.000000 13 H 4.282448 4.878878 0.000000 14 C 3.488030 2.191314 3.488771 0.000000 15 H 4.216088 2.492496 4.072222 1.081711 0.000000 16 H 3.940560 2.500324 4.224227 1.087028 1.728349 17 C 4.008571 3.529402 2.181390 1.549109 2.174658 18 H 4.994153 4.271764 2.538930 2.174922 2.321535 19 H 4.321979 4.061869 2.462354 2.167094 2.968949 20 C 3.634153 3.848212 2.139881 3.078382 3.274496 21 H 2.845891 3.780178 2.546538 3.586787 3.990085 22 C 3.899187 3.381993 3.437052 2.974746 2.747375 23 H 4.120645 2.948750 3.939074 2.466281 1.935231 16 17 18 19 20 16 H 0.000000 17 C 2.168698 0.000000 18 H 2.750516 1.081273 0.000000 19 H 2.304627 1.083505 1.748632 0.000000 20 C 4.127919 2.598466 2.895612 3.496896 0.000000 21 H 4.555045 3.289957 3.868539 4.002693 1.236729 22 C 4.049656 3.110520 3.254776 4.157214 1.416887 23 H 3.462610 2.984135 3.046698 4.039366 2.227019 21 22 23 21 H 0.000000 22 C 2.142977 0.000000 23 H 2.986152 1.040459 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.635600 2.136848 -0.007467 2 8 0 -1.835398 -2.291250 -0.127793 3 6 0 -1.606347 -1.125519 -0.031250 4 6 0 -1.946873 1.163866 -0.048296 5 8 0 -2.549052 -0.138073 0.134317 6 6 0 1.500740 -0.892864 1.206063 7 6 0 1.022179 -1.181270 -0.207447 8 6 0 2.187849 1.243353 0.437225 9 6 0 2.014982 0.376489 1.465782 10 1 0 1.494791 -1.671194 1.943550 11 1 0 2.169682 0.698877 2.476036 12 1 0 2.413061 2.270786 0.638061 13 1 0 0.799007 -2.230164 -0.331335 14 6 0 2.347404 0.822673 -1.005263 15 1 0 1.792341 1.493347 -1.647291 16 1 0 3.393732 0.971350 -1.259666 17 6 0 1.949962 -0.646558 -1.293602 18 1 0 1.471719 -0.722699 -2.260369 19 1 0 2.839416 -1.264929 -1.315326 20 6 0 -0.274996 -0.414628 0.028440 21 1 0 -0.122782 -0.463974 1.254773 22 6 0 -0.543828 0.933667 -0.314197 23 1 0 0.003008 1.583142 -0.915618 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3069441 0.6749664 0.5450748 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 797.2026967709 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 4.11D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\final project\Dielsalder_react_prod_ENDO_Qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 0.006940 -0.000549 0.000284 Ang= 0.80 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.530336006 A.U. after 14 cycles NFock= 14 Conv=0.92D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000690075 0.000250848 0.001165207 2 8 -0.000101415 -0.001522775 0.000570511 3 6 -0.005650545 -0.004195304 -0.007297719 4 6 -0.000487349 0.002037124 0.001005997 5 8 0.004441618 0.003867217 0.001566498 6 6 -0.005219084 0.003283946 -0.004083891 7 6 -0.006164313 0.000220720 0.001203434 8 6 -0.003734196 0.001186805 0.002794507 9 6 0.002991279 -0.003205469 0.003604966 10 1 0.000294090 0.000214106 -0.000006856 11 1 -0.001980915 0.000515339 -0.000759693 12 1 0.002189961 -0.001685646 -0.001675298 13 1 -0.000219498 0.000690228 0.001753638 14 6 -0.001656544 -0.000884841 0.001237235 15 1 0.000457532 -0.000852746 0.000261706 16 1 0.000635860 -0.000233582 0.000097165 17 6 0.002857860 -0.001927559 -0.003665782 18 1 -0.000115448 -0.000059066 0.000127536 19 1 -0.000004832 0.000414133 0.000048205 20 6 0.000225788 0.002840578 0.012504637 21 1 0.007038962 -0.003579917 -0.006389838 22 6 -0.001373586 0.013453410 -0.010942354 23 1 0.006264851 -0.010827549 0.006880188 ------------------------------------------------------------------- Cartesian Forces: Max 0.013453410 RMS 0.004037091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012255332 RMS 0.001414880 Search for a saddle point. Step number 92 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 91 92 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01966 -0.00014 0.00471 0.00653 0.01211 Eigenvalues --- 0.01390 0.01575 0.01782 0.01949 0.02239 Eigenvalues --- 0.02466 0.02715 0.02928 0.03278 0.03365 Eigenvalues --- 0.03638 0.03947 0.04000 0.04132 0.04350 Eigenvalues --- 0.04426 0.04548 0.05115 0.05968 0.06753 Eigenvalues --- 0.06825 0.07788 0.08079 0.08294 0.09153 Eigenvalues --- 0.11079 0.12134 0.12538 0.12842 0.13597 Eigenvalues --- 0.14045 0.15544 0.16759 0.17519 0.19071 Eigenvalues --- 0.22558 0.23036 0.23656 0.25271 0.25930 Eigenvalues --- 0.26876 0.27697 0.28595 0.29123 0.29465 Eigenvalues --- 0.29715 0.30085 0.30699 0.31147 0.33962 Eigenvalues --- 0.35226 0.35612 0.35683 0.36492 0.45616 Eigenvalues --- 0.55467 0.85642 0.870611000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D40 D39 D38 R27 R21 1 0.24067 0.23827 0.23170 -0.21487 0.18370 D51 A14 D28 A45 D41 1 -0.17621 0.17336 0.15601 0.15497 -0.14183 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00020 0.00927 -0.00452 -0.01966 2 R2 -0.00021 0.00219 -0.00077 -0.00014 3 R3 -0.02017 0.01658 0.00045 0.00471 4 R4 0.00153 -0.00177 0.00172 0.00653 5 R5 -0.00832 0.01080 -0.00117 0.01211 6 R6 0.01413 -0.01838 0.00071 0.01390 7 R7 0.00532 -0.03017 -0.00113 0.01575 8 R8 -0.02234 -0.04774 -0.00110 0.01782 9 R9 -0.00017 -0.00043 -0.00171 0.01949 10 R10 -0.03321 0.00916 0.00082 0.02239 11 R11 0.00529 0.02524 0.00199 0.02466 12 R12 -0.08782 -0.00515 -0.00039 0.02715 13 R13 -0.22990 0.13512 0.00215 0.02928 14 R14 -0.02659 0.08546 0.00255 0.03278 15 R15 0.00411 0.00758 -0.00163 0.03365 16 R16 -0.03981 -0.02184 -0.00244 0.03638 17 R17 -0.21473 -0.11534 -0.00025 0.03947 18 R18 -0.14570 -0.12559 -0.00024 0.04000 19 R19 -0.00017 -0.00113 -0.00051 0.04132 20 R20 -0.20661 -0.04005 0.00002 0.04350 21 R21 -0.14188 0.18370 -0.00095 0.04426 22 R22 -0.00030 -0.00340 0.00149 0.04548 23 R23 -0.00026 0.00233 0.00104 0.05115 24 R24 -0.04462 0.00136 0.00048 0.05968 25 R25 -0.00031 -0.00137 -0.00184 0.06753 26 R26 -0.00029 -0.00166 0.00233 0.06825 27 R27 0.03126 -0.21487 0.00059 0.07788 28 R28 0.06502 0.09759 0.00001 0.08079 29 R29 0.01283 0.00713 0.00113 0.08294 30 A1 -0.00305 -0.00394 0.00053 0.09153 31 A2 -0.00551 0.01108 0.00007 0.11079 32 A3 0.00904 -0.00831 0.00084 0.12134 33 A4 -0.01435 -0.01885 0.00128 0.12538 34 A5 -0.01522 -0.00144 -0.00032 0.12842 35 A6 0.02995 0.01831 0.00183 0.13597 36 A7 -0.00351 0.00167 0.00713 0.14045 37 A8 -0.00122 0.01725 -0.00007 0.15544 38 A9 0.00137 0.00134 -0.00305 0.16759 39 A10 -0.00031 -0.00779 0.00241 0.17519 40 A11 -0.00834 0.02098 0.00752 0.19071 41 A12 -0.01342 -0.02957 0.00126 0.22558 42 A13 0.12595 0.07118 0.00206 0.23036 43 A14 0.06868 0.17336 -0.00124 0.23656 44 A15 -0.01151 -0.01230 0.00169 0.25271 45 A16 0.06033 0.00808 -0.00420 0.25930 46 A17 -0.12853 -0.04246 0.00348 0.26876 47 A18 -0.05709 -0.05257 0.00351 0.27697 48 A19 -0.00669 -0.01057 -0.00458 0.28595 49 A20 0.05499 -0.02661 0.00185 0.29123 50 A21 0.13202 0.07039 0.00475 0.29465 51 A22 0.15118 0.08007 -0.00294 0.29715 52 A23 -0.04827 0.01480 0.00224 0.30085 53 A24 -0.04101 0.03055 0.00079 0.30699 54 A25 -0.09129 -0.00116 -0.00038 0.31147 55 A26 -0.13150 -0.02164 -0.00067 0.33962 56 A27 -0.03195 -0.01246 -0.00399 0.35226 57 A28 0.01484 0.01916 0.00194 0.35612 58 A29 0.01698 -0.00406 0.00175 0.35683 59 A30 0.02629 0.01016 0.00052 0.36492 60 A31 -0.00793 -0.01549 0.00687 0.45616 61 A32 -0.02988 -0.00503 -0.00037 0.55467 62 A33 -0.00487 -0.00166 -0.00166 0.85642 63 A34 -0.00402 0.00497 -0.00189 0.87061 64 A35 0.02229 0.00664 0.000001000.00000 65 A36 0.00387 0.01586 0.000001000.00000 66 A37 -0.01794 -0.01452 0.000001000.00000 67 A38 0.01592 0.00309 0.000001000.00000 68 A39 0.00001 -0.00581 0.000001000.00000 69 A40 -0.00208 -0.00208 0.000001000.00000 70 A41 0.00046 0.00330 0.000001000.00000 71 A42 0.07947 -0.01919 0.000001000.00000 72 A43 -0.07218 0.01981 0.000001000.00000 73 A44 0.00402 -0.00707 0.000001000.00000 74 A45 -0.10123 0.15497 0.000001000.00000 75 A46 0.00353 -0.04247 0.000001000.00000 76 A47 -0.06815 0.01274 0.000001000.00000 77 A48 -0.00913 -0.05310 0.000001000.00000 78 A49 0.03993 -0.05018 0.000001000.00000 79 A50 0.04604 -0.06977 0.000001000.00000 80 A51 -0.13391 0.09130 0.000001000.00000 81 A52 -0.04190 -0.02086 0.000001000.00000 82 A53 0.07782 -0.00576 0.000001000.00000 83 A54 0.00771 0.01000 0.000001000.00000 84 A55 0.02804 -0.00905 0.000001000.00000 85 A56 0.03592 -0.02662 0.000001000.00000 86 A57 -0.05543 0.08376 0.000001000.00000 87 A58 -0.04730 -0.00077 0.000001000.00000 88 A59 -0.04701 -0.01359 0.000001000.00000 89 D1 0.01437 0.05025 0.000001000.00000 90 D2 0.00672 0.06867 0.000001000.00000 91 D3 -0.17351 0.11104 0.000001000.00000 92 D4 -0.02621 -0.07955 0.000001000.00000 93 D5 -0.01708 -0.02645 0.000001000.00000 94 D6 -0.16531 0.09091 0.000001000.00000 95 D7 -0.01801 -0.09968 0.000001000.00000 96 D8 -0.00888 -0.04659 0.000001000.00000 97 D9 0.00725 -0.09335 0.000001000.00000 98 D10 0.00046 -0.05580 0.000001000.00000 99 D11 0.14884 0.02600 0.000001000.00000 100 D12 -0.00697 0.07385 0.000001000.00000 101 D13 0.04846 -0.00991 0.000001000.00000 102 D14 0.15746 -0.02013 0.000001000.00000 103 D15 0.00164 0.02772 0.000001000.00000 104 D16 0.05707 -0.05604 0.000001000.00000 105 D17 -0.02604 0.04115 0.000001000.00000 106 D18 0.00815 0.06459 0.000001000.00000 107 D19 0.09089 0.08362 0.000001000.00000 108 D20 0.07380 0.12107 0.000001000.00000 109 D21 -0.02353 -0.13051 0.000001000.00000 110 D22 0.01067 -0.10706 0.000001000.00000 111 D23 0.09340 -0.08803 0.000001000.00000 112 D24 0.07631 -0.05058 0.000001000.00000 113 D25 -0.00598 -0.04588 0.000001000.00000 114 D26 -0.00617 -0.02033 0.000001000.00000 115 D27 -0.00849 0.13047 0.000001000.00000 116 D28 -0.00867 0.15601 0.000001000.00000 117 D29 -0.03080 -0.00164 0.000001000.00000 118 D30 -0.02119 0.00493 0.000001000.00000 119 D31 -0.02095 0.00733 0.000001000.00000 120 D32 0.00241 0.00535 0.000001000.00000 121 D33 0.01202 0.01192 0.000001000.00000 122 D34 0.01226 0.01432 0.000001000.00000 123 D35 0.04406 0.04445 0.000001000.00000 124 D36 0.05367 0.05102 0.000001000.00000 125 D37 0.05392 0.05342 0.000001000.00000 126 D38 0.06203 0.23170 0.000001000.00000 127 D39 0.07164 0.23827 0.000001000.00000 128 D40 0.07188 0.24067 0.000001000.00000 129 D41 0.12108 -0.14183 0.000001000.00000 130 D42 -0.01385 -0.02797 0.000001000.00000 131 D43 -0.07866 0.01503 0.000001000.00000 132 D44 0.17219 -0.08996 0.000001000.00000 133 D45 0.03727 0.02389 0.000001000.00000 134 D46 -0.02755 0.06689 0.000001000.00000 135 D47 0.10123 -0.13659 0.000001000.00000 136 D48 -0.03370 -0.02274 0.000001000.00000 137 D49 -0.09851 0.02026 0.000001000.00000 138 D50 0.00261 0.01255 0.000001000.00000 139 D51 -0.09611 -0.17621 0.000001000.00000 140 D52 0.00057 0.07372 0.000001000.00000 141 D53 0.00090 0.04658 0.000001000.00000 142 D54 -0.00532 -0.05503 0.000001000.00000 143 D55 -0.00499 -0.08218 0.000001000.00000 144 D56 -0.03283 -0.00426 0.000001000.00000 145 D57 -0.03249 -0.03141 0.000001000.00000 146 D58 -0.06206 -0.04043 0.000001000.00000 147 D59 -0.06172 -0.06758 0.000001000.00000 148 D60 -0.01761 0.12396 0.000001000.00000 149 D61 -0.01463 0.11879 0.000001000.00000 150 D62 -0.01083 0.11297 0.000001000.00000 151 D63 -0.01936 -0.00178 0.000001000.00000 152 D64 -0.01638 -0.00695 0.000001000.00000 153 D65 -0.01258 -0.01277 0.000001000.00000 154 D66 -0.10224 0.03089 0.000001000.00000 155 D67 -0.09926 0.02571 0.000001000.00000 156 D68 -0.09546 0.01990 0.000001000.00000 157 D69 -0.11045 0.03110 0.000001000.00000 158 D70 -0.10747 0.02592 0.000001000.00000 159 D71 -0.10367 0.02010 0.000001000.00000 160 D72 -0.11041 0.10690 0.000001000.00000 161 D73 0.02327 0.08952 0.000001000.00000 162 D74 0.07406 0.09192 0.000001000.00000 163 D75 -0.15289 0.07879 0.000001000.00000 164 D76 -0.01921 0.06141 0.000001000.00000 165 D77 0.03158 0.06381 0.000001000.00000 166 D78 -0.07220 0.06450 0.000001000.00000 167 D79 0.06147 0.04713 0.000001000.00000 168 D80 0.11226 0.04952 0.000001000.00000 169 D81 0.08002 0.09915 0.000001000.00000 170 D82 0.07416 0.04585 0.000001000.00000 171 D83 0.03617 -0.07746 0.000001000.00000 172 D84 0.01608 -0.08908 0.000001000.00000 173 D85 0.01538 -0.08982 0.000001000.00000 174 D86 0.02700 -0.09121 0.000001000.00000 175 D87 0.00691 -0.10283 0.000001000.00000 176 D88 0.00621 -0.10358 0.000001000.00000 177 D89 0.02224 -0.09589 0.000001000.00000 178 D90 0.00215 -0.10752 0.000001000.00000 179 D91 0.00145 -0.10826 0.000001000.00000 180 D92 0.05548 0.00891 0.000001000.00000 181 D93 0.07788 0.00536 0.000001000.00000 182 D94 -0.00182 0.01186 0.000001000.00000 183 D95 -0.15293 0.10839 0.000001000.00000 184 D96 0.19553 -0.12825 0.000001000.00000 185 D97 0.04441 -0.03172 0.000001000.00000 186 D98 -0.17606 0.10238 0.000001000.00000 187 D99 -0.18501 0.08944 0.000001000.00000 188 D100 0.07782 -0.04223 0.000001000.00000 189 D101 0.09132 -0.02647 0.000001000.00000 190 D102 -0.04496 0.04854 0.000001000.00000 191 D103 -0.05501 0.03955 0.000001000.00000 192 D104 -0.03097 0.05514 0.000001000.00000 193 D105 -0.04102 0.04615 0.000001000.00000 194 D106 -0.13988 0.10285 0.000001000.00000 195 D107 -0.15906 0.09170 0.000001000.00000 RFO step: Lambda0=9.905081319D-04 Lambda=-3.20934475D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.668 Iteration 1 RMS(Cart)= 0.03099075 RMS(Int)= 0.00187814 Iteration 2 RMS(Cart)= 0.00147394 RMS(Int)= 0.00071237 Iteration 3 RMS(Cart)= 0.00000541 RMS(Int)= 0.00071234 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00071234 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25401 0.00010 0.00000 -0.00200 -0.00200 2.25202 R2 2.25243 -0.00150 0.00000 -0.00045 -0.00045 2.25199 R3 2.59874 -0.00675 0.00000 -0.01543 -0.01507 2.58366 R4 2.85431 0.00158 0.00000 -0.00036 -0.00032 2.85399 R5 2.73261 -0.00095 0.00000 -0.00104 -0.00072 2.73189 R6 2.73340 0.00014 0.00000 0.00821 0.00803 2.74143 R7 2.87227 -0.00096 0.00000 0.00052 0.00070 2.87296 R8 2.63422 0.00234 0.00000 -0.00994 -0.00994 2.62428 R9 2.02626 0.00022 0.00000 -0.00044 -0.00044 2.02582 R10 2.03997 0.00008 0.00000 0.00410 0.00394 2.04391 R11 2.88233 0.00058 0.00000 0.00812 0.00799 2.89032 R12 2.88209 -0.00269 0.00000 -0.01397 -0.01327 2.86883 R13 3.76219 -0.00013 0.00000 -0.00639 -0.00618 3.75601 R14 2.56284 -0.00031 0.00000 0.01423 0.01414 2.57698 R15 2.02357 0.00203 0.00000 0.00994 0.00873 2.03230 R16 2.85543 -0.00042 0.00000 0.00042 -0.00008 2.85535 R17 5.38575 0.00061 0.00000 -0.14790 -0.15205 5.23370 R18 4.89843 -0.00224 0.00000 -0.00988 -0.00919 4.88924 R19 2.02516 -0.00014 0.00000 -0.00050 -0.00050 2.02466 R20 5.57233 -0.00042 0.00000 0.05452 0.05699 5.62932 R21 4.81226 0.00052 0.00000 -0.00474 -0.00454 4.80772 R22 2.04414 0.00025 0.00000 -0.00244 -0.00244 2.04170 R23 2.05418 0.00065 0.00000 0.00210 0.00210 2.05629 R24 2.92739 0.00096 0.00000 0.01139 0.01057 2.93796 R25 2.04331 0.00016 0.00000 0.00018 0.00018 2.04349 R26 2.04753 0.00020 0.00000 -0.00019 -0.00019 2.04734 R27 2.33708 0.00485 0.00000 0.01923 0.01935 2.35643 R28 2.67753 -0.00284 0.00000 -0.01337 -0.01287 2.66466 R29 1.96618 0.01226 0.00000 0.06587 0.06801 2.03419 A1 2.18986 -0.00078 0.00000 0.00083 0.00086 2.19072 A2 2.25607 -0.00060 0.00000 -0.00110 -0.00108 2.25500 A3 1.83540 0.00141 0.00000 0.00068 0.00062 1.83602 A4 2.08250 -0.00038 0.00000 0.00369 0.00390 2.08640 A5 2.34089 -0.00008 0.00000 0.00123 0.00142 2.34231 A6 1.85862 0.00046 0.00000 -0.00456 -0.00497 1.85364 A7 1.92391 -0.00009 0.00000 0.00633 0.00650 1.93041 A8 2.05128 -0.00185 0.00000 -0.00653 -0.00696 2.04432 A9 2.09457 0.00094 0.00000 0.00347 0.00369 2.09826 A10 2.13518 0.00085 0.00000 0.00297 0.00320 2.13837 A11 1.93498 -0.00023 0.00000 -0.00663 -0.00658 1.92840 A12 1.98691 0.00060 0.00000 -0.00070 -0.00070 1.98620 A13 1.59938 -0.00024 0.00000 -0.00635 -0.00629 1.59309 A14 0.96389 -0.00209 0.00000 -0.01663 -0.01652 0.94737 A15 1.96563 0.00015 0.00000 0.01075 0.01061 1.97624 A16 1.90745 0.00009 0.00000 -0.00267 -0.00248 1.90497 A17 2.03899 -0.00044 0.00000 0.00163 0.00146 2.04045 A18 2.41364 -0.00027 0.00000 -0.00646 -0.00663 2.40700 A19 2.09192 -0.00061 0.00000 -0.01303 -0.01350 2.07841 A20 2.16460 0.00045 0.00000 -0.00699 -0.00734 2.15726 A21 1.57913 -0.00191 0.00000 0.00593 0.00663 1.58576 A22 1.95214 0.00052 0.00000 0.03180 0.02972 1.98186 A23 2.00861 0.00014 0.00000 0.00830 0.00734 2.01596 A24 1.93402 0.00197 0.00000 0.01413 0.01232 1.94634 A25 1.38906 0.00041 0.00000 0.03745 0.03801 1.42706 A26 1.18884 -0.00070 0.00000 -0.00952 -0.00976 1.17909 A27 2.08032 0.00171 0.00000 0.00445 0.00378 2.08410 A28 2.09766 -0.00182 0.00000 -0.00821 -0.00826 2.08940 A29 2.09932 0.00006 0.00000 0.00017 0.00026 2.09959 A30 1.91751 0.00009 0.00000 0.01047 0.01085 1.92836 A31 1.86187 0.00051 0.00000 -0.00571 -0.00575 1.85612 A32 1.99835 -0.00157 0.00000 -0.01124 -0.01188 1.98647 A33 1.84441 -0.00040 0.00000 -0.00358 -0.00365 1.84076 A34 1.92401 0.00095 0.00000 0.01179 0.01174 1.93575 A35 1.91040 0.00049 0.00000 -0.00192 -0.00158 1.90882 A36 1.93479 0.00163 0.00000 0.01151 0.01088 1.94567 A37 1.92088 -0.00016 0.00000 -0.00082 -0.00077 1.92011 A38 1.88971 -0.00092 0.00000 -0.00325 -0.00294 1.88678 A39 1.92483 -0.00093 0.00000 -0.00441 -0.00436 1.92047 A40 1.91177 0.00007 0.00000 -0.00116 -0.00085 1.91092 A41 1.88070 0.00026 0.00000 -0.00225 -0.00237 1.87833 A42 2.10249 0.00056 0.00000 0.03085 0.03113 2.13362 A43 1.70005 -0.00004 0.00000 -0.00950 -0.00900 1.69104 A44 1.84530 -0.00064 0.00000 0.00720 0.00691 1.85221 A45 1.59943 -0.00064 0.00000 -0.00436 -0.00461 1.59481 A46 2.21719 0.00054 0.00000 -0.02400 -0.02434 2.19285 A47 3.54535 -0.00067 0.00000 -0.00230 -0.00210 3.54325 A48 1.93057 -0.00030 0.00000 -0.01242 -0.01278 1.91779 A49 0.87221 -0.00105 0.00000 -0.00360 -0.00338 0.86883 A50 0.99394 -0.00099 0.00000 -0.00317 -0.00292 0.99103 A51 2.61386 0.00090 0.00000 -0.01660 -0.01683 2.59703 A52 1.86610 -0.00060 0.00000 0.00309 0.00332 1.86942 A53 2.11381 0.00032 0.00000 -0.03168 -0.03055 2.08325 A54 1.42810 0.00056 0.00000 0.03364 0.03421 1.46230 A55 1.13826 -0.00106 0.00000 0.06714 0.06630 1.20456 A56 3.97991 -0.00028 0.00000 -0.02860 -0.02723 3.95268 A57 3.43352 -0.00032 0.00000 0.13895 0.13804 3.57156 A58 1.63032 -0.00137 0.00000 -0.09317 -0.09225 1.53807 A59 1.84477 -0.00079 0.00000 -0.12149 -0.12068 1.72410 D1 -2.94656 0.00014 0.00000 0.00327 0.00337 -2.94319 D2 0.25544 -0.00052 0.00000 -0.00337 -0.00357 0.25187 D3 0.13183 -0.00087 0.00000 -0.00348 -0.00376 0.12807 D4 -1.54913 -0.00021 0.00000 0.00137 0.00138 -1.54775 D5 2.80348 0.00009 0.00000 0.01379 0.01416 2.81764 D6 -3.07330 -0.00018 0.00000 0.00360 0.00362 -3.06968 D7 1.52892 0.00048 0.00000 0.00845 0.00876 1.53768 D8 -0.40165 0.00079 0.00000 0.02087 0.02154 -0.38011 D9 3.07570 -0.00032 0.00000 -0.01017 -0.00981 3.06589 D10 -0.02098 -0.00026 0.00000 -0.01696 -0.01695 -0.03794 D11 1.15592 0.00007 0.00000 -0.04313 -0.04352 1.11241 D12 2.95541 0.00078 0.00000 0.02168 0.02157 2.97699 D13 -0.47811 0.00109 0.00000 -0.11727 -0.11647 -0.59458 D14 -2.04023 -0.00001 0.00000 -0.03483 -0.03480 -2.07503 D15 -0.24074 0.00070 0.00000 0.02998 0.03029 -0.21045 D16 2.60893 0.00101 0.00000 -0.10897 -0.10775 2.50118 D17 2.97983 -0.00102 0.00000 0.01463 0.01487 2.99470 D18 0.74219 -0.00153 0.00000 0.00615 0.00657 0.74875 D19 -1.35940 -0.00107 0.00000 0.00787 0.00843 -1.35096 D20 -1.58568 -0.00098 0.00000 0.01285 0.01336 -1.57232 D21 -0.09282 -0.00013 0.00000 0.01600 0.01584 -0.07698 D22 -2.33047 -0.00064 0.00000 0.00752 0.00754 -2.32293 D23 1.85114 -0.00019 0.00000 0.00924 0.00940 1.86054 D24 1.62485 -0.00009 0.00000 0.01422 0.01433 1.63918 D25 -0.11132 0.00034 0.00000 0.00721 0.00712 -0.10420 D26 2.91433 -0.00010 0.00000 -0.02801 -0.02863 2.88569 D27 2.95961 -0.00057 0.00000 0.00582 0.00614 2.96575 D28 -0.29792 -0.00101 0.00000 -0.02940 -0.02962 -0.32754 D29 -0.82857 0.00035 0.00000 0.01518 0.01482 -0.81376 D30 -2.96274 0.00053 0.00000 0.01357 0.01351 -2.94924 D31 1.26888 0.00085 0.00000 0.01864 0.01849 1.28737 D32 -3.05043 0.00002 0.00000 0.01562 0.01532 -3.03512 D33 1.09858 0.00021 0.00000 0.01401 0.01401 1.11259 D34 -0.95298 0.00052 0.00000 0.01908 0.01899 -0.93399 D35 1.00368 0.00016 0.00000 0.00765 0.00726 1.01094 D36 -1.13049 0.00035 0.00000 0.00604 0.00595 -1.12454 D37 3.10113 0.00066 0.00000 0.01111 0.01094 3.11207 D38 0.28516 -0.00216 0.00000 -0.01017 -0.01021 0.27495 D39 -1.84901 -0.00197 0.00000 -0.01178 -0.01152 -1.86053 D40 2.38261 -0.00166 0.00000 -0.00671 -0.00653 2.37608 D41 -2.03935 0.00160 0.00000 0.02319 0.02269 -2.01666 D42 -0.30133 0.00124 0.00000 0.01344 0.01315 -0.28818 D43 1.67986 0.00074 0.00000 -0.01209 -0.01239 1.66747 D44 -0.07060 0.00127 0.00000 0.01311 0.01276 -0.05784 D45 1.66742 0.00092 0.00000 0.00336 0.00322 1.67064 D46 -2.63458 0.00041 0.00000 -0.02217 -0.02232 -2.65690 D47 2.18648 0.00118 0.00000 0.02724 0.02676 2.21323 D48 -2.35869 0.00082 0.00000 0.01749 0.01722 -2.34147 D49 -0.37750 0.00032 0.00000 -0.00804 -0.00832 -0.38582 D50 2.77207 0.00098 0.00000 0.01220 0.01198 2.78405 D51 1.24074 0.00218 0.00000 0.02773 0.02711 1.26785 D52 2.95104 0.00038 0.00000 0.01420 0.01270 2.96375 D53 -0.07449 0.00094 0.00000 0.05002 0.04925 -0.02524 D54 -0.40382 0.00029 0.00000 -0.05330 -0.05362 -0.45744 D55 2.85383 0.00086 0.00000 -0.01748 -0.01707 2.83676 D56 0.95289 -0.00058 0.00000 -0.00277 -0.00230 0.95059 D57 -2.07264 -0.00001 0.00000 0.03305 0.03424 -2.03840 D58 0.95148 -0.00014 0.00000 -0.04771 -0.05009 0.90139 D59 -2.07406 0.00043 0.00000 -0.01188 -0.01354 -2.08760 D60 2.43114 -0.00028 0.00000 0.09153 0.09097 2.52211 D61 -1.86081 -0.00044 0.00000 0.08943 0.08892 -1.77189 D62 0.25526 -0.00044 0.00000 0.07587 0.07562 0.33088 D63 -0.91455 -0.00045 0.00000 0.02466 0.02457 -0.88998 D64 1.07669 -0.00060 0.00000 0.02256 0.02252 1.09921 D65 -3.09042 -0.00060 0.00000 0.00900 0.00922 -3.08120 D66 0.97442 0.00190 0.00000 0.05613 0.05498 1.02940 D67 2.96566 0.00174 0.00000 0.05404 0.05292 3.01859 D68 -1.20145 0.00174 0.00000 0.04048 0.03963 -1.16182 D69 0.64596 -0.00038 0.00000 0.05614 0.05823 0.70419 D70 2.63720 -0.00054 0.00000 0.05405 0.05618 2.69338 D71 -1.52991 -0.00054 0.00000 0.04049 0.04288 -1.48703 D72 1.22953 -0.00014 0.00000 0.06804 0.06732 1.29684 D73 -0.68539 -0.00031 0.00000 0.00984 0.00924 -0.67615 D74 -3.13799 -0.00114 0.00000 0.11416 0.11272 -3.02527 D75 -0.90671 0.00090 0.00000 0.07611 0.07596 -0.83075 D76 -2.82162 0.00073 0.00000 0.01791 0.01788 -2.80374 D77 1.00896 -0.00010 0.00000 0.12223 0.12136 1.13032 D78 -2.87955 0.00069 0.00000 0.05523 0.05487 -2.82468 D79 1.48872 0.00052 0.00000 -0.00297 -0.00321 1.48551 D80 -0.96388 -0.00031 0.00000 0.10135 0.10027 -0.86361 D81 0.00388 -0.00123 0.00000 0.12304 0.12305 0.12694 D82 2.08513 -0.00102 0.00000 0.10559 0.10544 2.19057 D83 0.36595 -0.00042 0.00000 -0.05446 -0.05419 0.31176 D84 2.49781 -0.00015 0.00000 -0.05073 -0.05079 2.44703 D85 -1.71832 -0.00034 0.00000 -0.05686 -0.05681 -1.77512 D86 -1.80648 -0.00012 0.00000 -0.06941 -0.06906 -1.87554 D87 0.32539 0.00016 0.00000 -0.06568 -0.06565 0.25973 D88 2.39244 -0.00004 0.00000 -0.07181 -0.07168 2.32077 D89 2.45510 -0.00045 0.00000 -0.07069 -0.07044 2.38467 D90 -1.69621 -0.00018 0.00000 -0.06696 -0.06703 -1.76325 D91 0.37084 -0.00038 0.00000 -0.07309 -0.07306 0.29779 D92 2.11202 0.00046 0.00000 0.02950 0.02982 2.14184 D93 1.61691 0.00021 0.00000 0.02644 0.02694 1.64384 D94 0.39011 -0.00165 0.00000 -0.03146 -0.03200 0.35811 D95 3.01330 -0.00062 0.00000 -0.03634 -0.03578 2.97751 D96 3.02081 -0.00063 0.00000 0.00791 0.00702 3.02783 D97 -0.63919 0.00040 0.00000 0.00303 0.00324 -0.63595 D98 2.97966 -0.00103 0.00000 -0.04980 -0.04996 2.92970 D99 2.80502 -0.00144 0.00000 -0.06249 -0.06191 2.74311 D100 2.50700 -0.00180 0.00000 0.00620 0.00594 2.51295 D101 2.18203 -0.00189 0.00000 0.00917 0.00910 2.19113 D102 -1.23332 -0.00128 0.00000 -0.04089 -0.04135 -1.27467 D103 -1.50891 -0.00176 0.00000 -0.04620 -0.04594 -1.55485 D104 -1.49560 -0.00093 0.00000 -0.04574 -0.04652 -1.54212 D105 -1.77120 -0.00141 0.00000 -0.05105 -0.05111 -1.82231 D106 2.55498 0.00066 0.00000 0.00480 0.00461 2.55959 D107 2.25196 0.00065 0.00000 -0.00538 -0.00484 2.24712 Item Value Threshold Converged? Maximum Force 0.012255 0.000450 NO RMS Force 0.001415 0.000300 NO Maximum Displacement 0.184843 0.001800 NO RMS Displacement 0.031253 0.001200 NO Predicted change in Energy=-1.407305D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.432904 1.336216 -0.973033 2 8 0 0.799188 5.659574 -0.858487 3 6 0 0.916633 4.473724 -0.847832 4 6 0 0.332656 2.235816 -0.815482 5 8 0 -0.054911 3.576157 -1.193889 6 6 0 4.168498 3.834553 -1.286486 7 6 0 3.427426 4.247680 -0.024951 8 6 0 4.344004 1.663264 -0.336370 9 6 0 4.541218 2.501128 -1.394058 10 1 0 4.440052 4.569671 -2.017981 11 1 0 4.847723 2.110308 -2.343386 12 1 0 4.477581 0.605262 -0.475568 13 1 0 3.320214 5.323160 0.016114 14 6 0 4.288692 2.128649 1.100095 15 1 0 3.571166 1.545589 1.659118 16 1 0 5.257284 1.892445 1.536082 17 6 0 4.009968 3.650112 1.256808 18 1 0 3.334880 3.819765 2.084352 19 1 0 4.936392 4.166352 1.478175 20 6 0 2.137030 3.638054 -0.542555 21 1 0 2.586419 3.599314 -1.705088 22 6 0 1.661247 2.344862 -0.243211 23 1 0 1.929411 1.719981 0.591263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.496955 0.000000 3 C 3.417730 1.191700 0.000000 4 C 1.191716 3.455665 2.313072 0.000000 5 O 2.282322 2.276534 1.367216 1.445653 0.000000 6 C 5.245269 3.855663 3.342991 4.182282 4.232320 7 C 4.927234 3.097719 2.651850 3.774935 3.734171 8 C 4.830233 5.367385 4.461743 4.080230 4.872880 9 C 5.126029 4.925993 4.162585 4.256422 4.724421 10 H 5.940779 3.973438 3.713885 4.874790 4.676633 11 H 5.510183 5.585056 4.824509 4.768236 5.244605 12 H 4.989452 6.262848 5.271046 4.467063 5.466780 13 H 5.564174 2.689549 2.691681 4.375928 3.988433 14 C 5.217210 5.336676 4.545830 4.396719 5.120989 15 H 4.796315 5.563010 4.680312 4.133764 5.040962 16 H 6.243660 6.308712 5.584559 5.468064 6.205405 17 C 5.483194 4.338377 3.831000 4.451656 4.747065 18 H 5.450855 4.298248 3.856590 4.464446 4.721959 19 H 6.545795 4.980578 4.654380 5.493834 5.692220 20 C 3.476828 2.444622 1.510267 2.301418 2.287504 21 H 3.843674 2.855801 2.070668 2.780283 2.690444 22 C 2.436283 3.479803 2.334967 1.450702 2.316263 23 H 2.859166 4.347364 3.267998 2.189667 3.251106 6 7 8 9 10 6 C 0.000000 7 C 1.520307 0.000000 8 C 2.376556 2.759765 0.000000 9 C 1.388709 2.483029 1.363677 0.000000 10 H 1.072019 2.258597 3.359202 2.162957 0.000000 11 H 2.133402 3.458431 2.117001 1.071405 2.514070 12 H 3.343866 3.817472 1.075447 2.107601 4.254055 13 H 2.152279 1.081590 3.816704 3.382794 2.441173 14 C 2.936039 2.549078 1.510985 2.534425 3.962814 15 H 3.777929 3.187170 2.143152 3.343044 4.839535 16 H 3.595015 3.366354 2.095872 3.077169 4.524021 17 C 2.554896 1.529493 2.568533 2.937598 3.428528 18 H 3.472419 2.154260 3.395397 3.910677 4.314268 19 H 2.888443 2.131427 3.147848 3.343480 3.554171 20 C 2.172305 1.518117 2.968677 2.792450 2.889412 21 H 1.653342 1.987594 2.951404 2.263623 2.115526 22 C 3.097404 2.605330 2.769556 3.105334 3.977605 23 H 3.607058 3.002171 2.587273 3.372421 4.607842 11 12 13 14 15 11 H 0.000000 12 H 2.427120 0.000000 13 H 4.268834 4.882602 0.000000 14 C 3.488612 2.199796 3.509681 0.000000 15 H 4.238932 2.502536 4.127043 1.080421 0.000000 16 H 3.907106 2.512273 4.222836 1.088140 1.725816 17 C 4.004276 3.534247 2.194122 1.554701 2.187103 18 H 4.981546 4.265206 2.556956 2.176784 2.325625 19 H 4.340450 4.087662 2.467358 2.171334 2.960572 20 C 3.595116 3.831513 2.133452 3.099395 3.358947 21 H 2.781737 3.748674 2.544137 3.595781 4.062684 22 C 3.823530 3.318424 3.419018 2.958832 2.811670 23 H 4.157050 2.978909 3.904872 2.447882 1.966237 16 17 18 19 20 16 H 0.000000 17 C 2.173289 0.000000 18 H 2.776833 1.081367 0.000000 19 H 2.297167 1.083406 1.747116 0.000000 20 C 4.135682 2.597258 2.892837 3.492689 0.000000 21 H 4.533443 3.286624 3.868934 3.997133 1.246970 22 C 4.037580 3.077373 3.223963 4.124024 1.410079 23 H 3.463693 2.914974 2.934919 3.976592 2.237779 21 22 23 21 H 0.000000 22 C 2.136979 0.000000 23 H 3.039207 1.076446 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.581112 2.164684 -0.011746 2 8 0 -1.880310 -2.275484 -0.139726 3 6 0 -1.623763 -1.116113 -0.038778 4 6 0 -1.912598 1.178833 -0.048792 5 8 0 -2.536394 -0.112625 0.132670 6 6 0 1.478400 -0.930682 1.193207 7 6 0 1.019921 -1.191110 -0.232734 8 6 0 2.134583 1.234788 0.466446 9 6 0 1.969823 0.336338 1.478995 10 1 0 1.476147 -1.724078 1.914138 11 1 0 2.082419 0.644691 2.498873 12 1 0 2.355327 2.259376 0.707442 13 1 0 0.798819 -2.240441 -0.373639 14 6 0 2.372599 0.838971 -0.972217 15 1 0 1.885637 1.533797 -1.641092 16 1 0 3.438757 0.962382 -1.151455 17 6 0 1.961230 -0.624734 -1.296927 18 1 0 1.490518 -0.670207 -2.269407 19 1 0 2.845615 -1.249606 -1.331099 20 6 0 -0.275407 -0.437542 0.010041 21 1 0 -0.118451 -0.505360 1.245233 22 6 0 -0.507833 0.918191 -0.300264 23 1 0 0.026008 1.535190 -1.002448 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3033060 0.6824241 0.5491284 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 798.4283155564 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 4.12D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\final project\Dielsalder_react_prod_ENDO_Qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999965 -0.006093 0.003764 0.004211 Ang= -0.95 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.530572552 A.U. after 14 cycles NFock= 14 Conv=0.88D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000437371 0.001361734 0.001500926 2 8 -0.000410160 -0.000185137 0.000024801 3 6 -0.000037416 -0.000350290 -0.003296050 4 6 0.000211305 0.002067463 -0.001878424 5 8 -0.001383860 -0.000490695 -0.000368391 6 6 -0.003292743 0.003191761 -0.002636235 7 6 -0.003407813 0.003998904 0.000565168 8 6 -0.001862023 -0.000026661 -0.003232805 9 6 0.002481050 -0.007390048 0.005324753 10 1 0.000058791 0.000446594 -0.000029108 11 1 -0.000371551 -0.000245544 -0.000285305 12 1 -0.000398192 0.001417703 -0.000463611 13 1 0.000688823 -0.000623048 0.003591948 14 6 0.000385165 0.001929120 -0.000726563 15 1 -0.000948648 -0.000618650 -0.000314134 16 1 0.000188572 0.000525639 -0.000078029 17 6 0.001368685 -0.001593512 -0.002416152 18 1 -0.000300365 0.000431283 0.000051144 19 1 -0.000087768 0.000172901 -0.000040656 20 6 -0.003262584 0.001556145 0.008193804 21 1 0.005482634 -0.003153597 -0.004033768 22 6 0.006327904 -0.008457430 0.014179668 23 1 -0.000992437 0.006035364 -0.013632980 ------------------------------------------------------------------- Cartesian Forces: Max 0.014179668 RMS 0.003591963 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012768977 RMS 0.001288845 Search for a saddle point. Step number 93 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 92 93 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01889 -0.00304 0.00482 0.00724 0.01198 Eigenvalues --- 0.01366 0.01596 0.01803 0.01942 0.02251 Eigenvalues --- 0.02459 0.02724 0.02898 0.03261 0.03376 Eigenvalues --- 0.03625 0.03954 0.03998 0.04127 0.04355 Eigenvalues --- 0.04436 0.04533 0.05108 0.06002 0.06786 Eigenvalues --- 0.06819 0.07788 0.08082 0.08297 0.09179 Eigenvalues --- 0.11141 0.12128 0.12502 0.12811 0.13661 Eigenvalues --- 0.14066 0.15563 0.16775 0.17513 0.19186 Eigenvalues --- 0.22674 0.23067 0.23704 0.25275 0.26003 Eigenvalues --- 0.26825 0.27668 0.28596 0.29144 0.29542 Eigenvalues --- 0.29743 0.30118 0.30706 0.31162 0.34020 Eigenvalues --- 0.35292 0.35623 0.35727 0.36512 0.45735 Eigenvalues --- 0.55553 0.85648 0.870681000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D40 D39 D38 R27 R21 1 0.24634 0.24402 0.23724 -0.21764 0.19299 D51 A14 D28 A45 D41 1 -0.18032 0.17916 0.16144 0.15456 -0.14717 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00021 0.00943 -0.00289 -0.01889 2 R2 -0.00021 0.00199 -0.00093 -0.00304 3 R3 -0.01791 0.02031 -0.00010 0.00482 4 R4 0.00142 -0.00250 0.00002 0.00724 5 R5 -0.00731 0.00756 -0.00106 0.01198 6 R6 0.01219 -0.01605 0.00058 0.01366 7 R7 0.00516 -0.02907 -0.00018 0.01596 8 R8 -0.02284 -0.04416 0.00022 0.01803 9 R9 -0.00018 -0.00018 -0.00085 0.01942 10 R10 -0.03220 0.00576 0.00007 0.02251 11 R11 0.00563 0.02336 0.00029 0.02459 12 R12 -0.08489 -0.00289 0.00011 0.02724 13 R13 -0.22969 0.13532 0.00186 0.02898 14 R14 -0.02664 0.08095 0.00178 0.03261 15 R15 0.00281 0.00558 0.00002 0.03376 16 R16 -0.03885 -0.02332 -0.00111 0.03625 17 R17 -0.22102 -0.10194 -0.00014 0.03954 18 R18 -0.14460 -0.13405 -0.00032 0.03998 19 R19 -0.00018 -0.00084 -0.00107 0.04127 20 R20 -0.20274 -0.05353 0.00045 0.04355 21 R21 -0.14180 0.19299 0.00008 0.04436 22 R22 -0.00032 -0.00232 0.00122 0.04533 23 R23 -0.00026 0.00191 0.00136 0.05108 24 R24 -0.04357 -0.00293 -0.00149 0.06002 25 R25 -0.00031 -0.00118 -0.00231 0.06786 26 R26 -0.00030 -0.00172 0.00065 0.06819 27 R27 0.03150 -0.21764 0.00045 0.07788 28 R28 0.06401 0.10389 -0.00027 0.08082 29 R29 0.00728 -0.01760 0.00119 0.08297 30 A1 -0.00289 -0.00569 0.00017 0.09179 31 A2 -0.00514 0.01251 -0.00292 0.11141 32 A3 0.00840 -0.00775 0.00140 0.12128 33 A4 -0.01274 -0.02042 -0.00141 0.12502 34 A5 -0.01358 -0.00446 -0.00148 0.12811 35 A6 0.02662 0.02320 -0.00050 0.13661 36 A7 -0.00199 -0.00020 0.00149 0.14066 37 A8 -0.00128 0.01706 0.00154 0.15563 38 A9 0.00154 0.00104 -0.00113 0.16775 39 A10 -0.00037 -0.00712 -0.00048 0.17513 40 A11 -0.00782 0.02618 -0.00095 0.19186 41 A12 -0.01352 -0.03156 0.00015 0.22674 42 A13 0.12597 0.07535 -0.00090 0.23067 43 A14 0.06792 0.17916 -0.00130 0.23704 44 A15 -0.01163 -0.01561 0.00309 0.25275 45 A16 0.06056 0.01148 0.00581 0.26003 46 A17 -0.12736 -0.04698 -0.00207 0.26825 47 A18 -0.05496 -0.05390 -0.00298 0.27668 48 A19 -0.00843 -0.01329 0.00536 0.28596 49 A20 0.05492 -0.02966 -0.00006 0.29144 50 A21 0.13206 0.07541 -0.00543 0.29542 51 A22 0.14719 0.07624 -0.00534 0.29743 52 A23 -0.04593 0.01422 -0.00422 0.30118 53 A24 -0.04036 0.02769 -0.00028 0.30706 54 A25 -0.09176 -0.00579 0.00275 0.31162 55 A26 -0.13148 -0.01943 0.00534 0.34020 56 A27 -0.03127 -0.01311 0.00408 0.35292 57 A28 0.01387 0.02038 -0.00087 0.35623 58 A29 0.01711 -0.00331 -0.00358 0.35727 59 A30 0.02737 0.00767 -0.00357 0.36512 60 A31 -0.00880 -0.01395 0.00408 0.45735 61 A32 -0.03013 -0.00441 0.00275 0.55553 62 A33 -0.00492 0.00009 0.00081 0.85648 63 A34 -0.00486 0.00483 -0.00065 0.87068 64 A35 0.02324 0.00531 0.000001000.00000 65 A36 0.00471 0.01454 0.000001000.00000 66 A37 -0.01870 -0.01599 0.000001000.00000 67 A38 0.01619 0.00413 0.000001000.00000 68 A39 -0.00011 -0.00435 0.000001000.00000 69 A40 -0.00246 -0.00198 0.000001000.00000 70 A41 0.00056 0.00347 0.000001000.00000 71 A42 0.08118 -0.02537 0.000001000.00000 72 A43 -0.06964 0.01991 0.000001000.00000 73 A44 0.00235 -0.00497 0.000001000.00000 74 A45 -0.10221 0.15456 0.000001000.00000 75 A46 -0.00082 -0.03525 0.000001000.00000 76 A47 -0.06728 0.01494 0.000001000.00000 77 A48 -0.00995 -0.05255 0.000001000.00000 78 A49 0.04023 -0.04818 0.000001000.00000 79 A50 0.04709 -0.07054 0.000001000.00000 80 A51 -0.13436 0.09747 0.000001000.00000 81 A52 -0.03782 -0.02637 0.000001000.00000 82 A53 0.08474 -0.00716 0.000001000.00000 83 A54 0.01010 0.00299 0.000001000.00000 84 A55 0.02893 -0.01945 0.000001000.00000 85 A56 0.04692 -0.03353 0.000001000.00000 86 A57 -0.05645 0.06268 0.000001000.00000 87 A58 -0.04759 0.01468 0.000001000.00000 88 A59 -0.04653 0.00490 0.000001000.00000 89 D1 0.01295 0.05043 0.000001000.00000 90 D2 0.00617 0.06715 0.000001000.00000 91 D3 -0.17759 0.11233 0.000001000.00000 92 D4 -0.02542 -0.08083 0.000001000.00000 93 D5 -0.01547 -0.02828 0.000001000.00000 94 D6 -0.17035 0.09397 0.000001000.00000 95 D7 -0.01818 -0.09919 0.000001000.00000 96 D8 -0.00822 -0.04664 0.000001000.00000 97 D9 0.00735 -0.09228 0.000001000.00000 98 D10 0.00082 -0.05425 0.000001000.00000 99 D11 0.14986 0.03464 0.000001000.00000 100 D12 -0.00804 0.07299 0.000001000.00000 101 D13 0.04841 0.01031 0.000001000.00000 102 D14 0.15806 -0.01187 0.000001000.00000 103 D15 0.00015 0.02648 0.000001000.00000 104 D16 0.05661 -0.03620 0.000001000.00000 105 D17 -0.02494 0.03725 0.000001000.00000 106 D18 0.00904 0.06231 0.000001000.00000 107 D19 0.09069 0.08484 0.000001000.00000 108 D20 0.07368 0.12281 0.000001000.00000 109 D21 -0.02332 -0.13431 0.000001000.00000 110 D22 0.01066 -0.10925 0.000001000.00000 111 D23 0.09231 -0.08672 0.000001000.00000 112 D24 0.07530 -0.04875 0.000001000.00000 113 D25 -0.00778 -0.04401 0.000001000.00000 114 D26 -0.00852 -0.01477 0.000001000.00000 115 D27 -0.00936 0.13219 0.000001000.00000 116 D28 -0.01010 0.16144 0.000001000.00000 117 D29 -0.03109 -0.00269 0.000001000.00000 118 D30 -0.02113 0.00409 0.000001000.00000 119 D31 -0.02077 0.00641 0.000001000.00000 120 D32 0.00194 0.00202 0.000001000.00000 121 D33 0.01191 0.00880 0.000001000.00000 122 D34 0.01226 0.01112 0.000001000.00000 123 D35 0.04493 0.04494 0.000001000.00000 124 D36 0.05490 0.05172 0.000001000.00000 125 D37 0.05525 0.05404 0.000001000.00000 126 D38 0.06109 0.23724 0.000001000.00000 127 D39 0.07106 0.24402 0.000001000.00000 128 D40 0.07141 0.24634 0.000001000.00000 129 D41 0.12430 -0.14717 0.000001000.00000 130 D42 -0.01406 -0.02734 0.000001000.00000 131 D43 -0.07778 0.01305 0.000001000.00000 132 D44 0.17436 -0.08826 0.000001000.00000 133 D45 0.03600 0.03157 0.000001000.00000 134 D46 -0.02771 0.07196 0.000001000.00000 135 D47 0.10338 -0.14098 0.000001000.00000 136 D48 -0.03498 -0.02115 0.000001000.00000 137 D49 -0.09869 0.01924 0.000001000.00000 138 D50 0.00157 0.01431 0.000001000.00000 139 D51 -0.09654 -0.18032 0.000001000.00000 140 D52 -0.00064 0.06961 0.000001000.00000 141 D53 0.00042 0.03810 0.000001000.00000 142 D54 -0.00588 -0.05264 0.000001000.00000 143 D55 -0.00482 -0.08414 0.000001000.00000 144 D56 -0.03295 -0.00624 0.000001000.00000 145 D57 -0.03189 -0.03774 0.000001000.00000 146 D58 -0.06582 -0.04102 0.000001000.00000 147 D59 -0.06476 -0.07253 0.000001000.00000 148 D60 -0.01727 0.11571 0.000001000.00000 149 D61 -0.01445 0.11203 0.000001000.00000 150 D62 -0.00957 0.10646 0.000001000.00000 151 D63 -0.01755 -0.00629 0.000001000.00000 152 D64 -0.01473 -0.00996 0.000001000.00000 153 D65 -0.00985 -0.01554 0.000001000.00000 154 D66 -0.10492 0.02204 0.000001000.00000 155 D67 -0.10209 0.01837 0.000001000.00000 156 D68 -0.09722 0.01279 0.000001000.00000 157 D69 -0.10744 0.02571 0.000001000.00000 158 D70 -0.10462 0.02203 0.000001000.00000 159 D71 -0.09974 0.01645 0.000001000.00000 160 D72 -0.11133 0.09715 0.000001000.00000 161 D73 0.02576 0.08819 0.000001000.00000 162 D74 0.06533 0.07733 0.000001000.00000 163 D75 -0.15394 0.06885 0.000001000.00000 164 D76 -0.01685 0.05989 0.000001000.00000 165 D77 0.02272 0.04903 0.000001000.00000 166 D78 -0.07010 0.05516 0.000001000.00000 167 D79 0.06698 0.04621 0.000001000.00000 168 D80 0.10656 0.03535 0.000001000.00000 169 D81 0.07929 0.08856 0.000001000.00000 170 D82 0.07013 0.03226 0.000001000.00000 171 D83 0.03703 -0.07257 0.000001000.00000 172 D84 0.01637 -0.08605 0.000001000.00000 173 D85 0.01550 -0.08559 0.000001000.00000 174 D86 0.02774 -0.08334 0.000001000.00000 175 D87 0.00707 -0.09682 0.000001000.00000 176 D88 0.00621 -0.09636 0.000001000.00000 177 D89 0.02268 -0.08940 0.000001000.00000 178 D90 0.00201 -0.10288 0.000001000.00000 179 D91 0.00115 -0.10242 0.000001000.00000 180 D92 0.05857 0.00100 0.000001000.00000 181 D93 0.08126 0.00007 0.000001000.00000 182 D94 -0.00010 0.01203 0.000001000.00000 183 D95 -0.15463 0.11150 0.000001000.00000 184 D96 0.19674 -0.13103 0.000001000.00000 185 D97 0.04221 -0.03155 0.000001000.00000 186 D98 -0.17645 0.10302 0.000001000.00000 187 D99 -0.18543 0.09351 0.000001000.00000 188 D100 0.08142 -0.05110 0.000001000.00000 189 D101 0.09574 -0.03444 0.000001000.00000 190 D102 -0.04724 0.05340 0.000001000.00000 191 D103 -0.05724 0.04523 0.000001000.00000 192 D104 -0.03196 0.06114 0.000001000.00000 193 D105 -0.04196 0.05296 0.000001000.00000 194 D106 -0.12954 0.10318 0.000001000.00000 195 D107 -0.14789 0.09504 0.000001000.00000 RFO step: Lambda0=4.319452251D-04 Lambda=-3.49074720D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.656 Iteration 1 RMS(Cart)= 0.02870766 RMS(Int)= 0.00118596 Iteration 2 RMS(Cart)= 0.00090795 RMS(Int)= 0.00043000 Iteration 3 RMS(Cart)= 0.00000140 RMS(Int)= 0.00043000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00043000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25202 -0.00095 0.00000 -0.00218 -0.00218 2.24983 R2 2.25199 -0.00014 0.00000 -0.00225 -0.00225 2.24974 R3 2.58366 0.00001 0.00000 0.01687 0.01717 2.60084 R4 2.85399 0.00153 0.00000 -0.01055 -0.01047 2.84352 R5 2.73189 -0.00061 0.00000 -0.02144 -0.02140 2.71049 R6 2.74143 0.00111 0.00000 0.02282 0.02254 2.76397 R7 2.87296 0.00102 0.00000 0.00630 0.00681 2.87977 R8 2.62428 0.00465 0.00000 0.00052 0.00077 2.62505 R9 2.02582 0.00034 0.00000 0.00042 0.00042 2.02624 R10 2.04391 -0.00141 0.00000 -0.00607 -0.00581 2.03810 R11 2.89032 -0.00175 0.00000 0.00184 0.00180 2.89213 R12 2.86883 -0.00050 0.00000 0.00351 0.00445 2.87328 R13 3.75601 -0.00012 0.00000 -0.03229 -0.03231 3.72370 R14 2.57698 -0.00512 0.00000 -0.00246 -0.00268 2.57430 R15 2.03230 -0.00168 0.00000 -0.00304 -0.00269 2.02961 R16 2.85535 -0.00023 0.00000 0.00308 0.00315 2.85850 R17 5.23370 -0.00182 0.00000 -0.19722 -0.19742 5.03628 R18 4.88924 -0.00141 0.00000 -0.05958 -0.06088 4.82835 R19 2.02466 0.00024 0.00000 0.00084 0.00084 2.02550 R20 5.62932 -0.00004 0.00000 -0.01975 -0.01986 5.60946 R21 4.80772 0.00119 0.00000 -0.00366 -0.00394 4.80378 R22 2.04170 0.00080 0.00000 0.00170 0.00170 2.04340 R23 2.05629 0.00002 0.00000 -0.00083 -0.00083 2.05545 R24 2.93796 -0.00038 0.00000 0.00033 0.00023 2.93818 R25 2.04349 0.00029 0.00000 0.00059 0.00059 2.04408 R26 2.04734 0.00000 0.00000 -0.00074 -0.00074 2.04660 R27 2.35643 0.00363 0.00000 0.01691 0.01728 2.37371 R28 2.66466 -0.00044 0.00000 -0.00093 -0.00049 2.66418 R29 2.03419 -0.01277 0.00000 -0.05253 -0.05170 1.98249 A1 2.19072 -0.00074 0.00000 -0.00994 -0.00997 2.18075 A2 2.25500 0.00017 0.00000 0.01294 0.01292 2.26792 A3 1.83602 0.00061 0.00000 -0.00262 -0.00259 1.83342 A4 2.08640 -0.00122 0.00000 0.00274 0.00297 2.08937 A5 2.34231 -0.00006 0.00000 -0.01545 -0.01521 2.32710 A6 1.85364 0.00127 0.00000 0.01291 0.01242 1.86606 A7 1.93041 -0.00087 0.00000 -0.00129 -0.00119 1.92921 A8 2.04432 -0.00100 0.00000 -0.00365 -0.00368 2.04065 A9 2.09826 0.00020 0.00000 -0.00181 -0.00193 2.09633 A10 2.13837 0.00077 0.00000 0.00386 0.00373 2.14210 A11 1.92840 0.00074 0.00000 0.01449 0.01446 1.94286 A12 1.98620 -0.00005 0.00000 -0.00456 -0.00489 1.98132 A13 1.59309 0.00018 0.00000 0.01029 0.01055 1.60364 A14 0.94737 -0.00114 0.00000 -0.00337 -0.00313 0.94424 A15 1.97624 -0.00052 0.00000 -0.00174 -0.00166 1.97458 A16 1.90497 0.00095 0.00000 0.00765 0.00731 1.91228 A17 2.04045 -0.00106 0.00000 -0.02243 -0.02241 2.01804 A18 2.40700 -0.00085 0.00000 -0.01901 -0.01904 2.38797 A19 2.07841 -0.00079 0.00000 -0.00769 -0.00841 2.07000 A20 2.15726 -0.00015 0.00000 -0.01698 -0.01815 2.13910 A21 1.58576 0.00118 0.00000 0.03669 0.03761 1.62337 A22 1.98186 -0.00123 0.00000 0.03607 0.03454 2.01640 A23 2.01596 0.00099 0.00000 0.00816 0.00791 2.02386 A24 1.94634 0.00011 0.00000 -0.00550 -0.00567 1.94067 A25 1.42706 -0.00152 0.00000 0.02479 0.02458 1.45164 A26 1.17909 0.00029 0.00000 -0.00074 0.00003 1.17911 A27 2.08410 0.00053 0.00000 -0.00034 -0.00098 2.08313 A28 2.08940 -0.00019 0.00000 -0.00045 -0.00025 2.08916 A29 2.09959 -0.00041 0.00000 -0.00096 -0.00067 2.09892 A30 1.92836 -0.00071 0.00000 0.00113 0.00133 1.92968 A31 1.85612 -0.00023 0.00000 -0.00537 -0.00536 1.85076 A32 1.98647 0.00107 0.00000 0.00016 -0.00022 1.98625 A33 1.84076 0.00044 0.00000 0.00671 0.00666 1.84742 A34 1.93575 -0.00030 0.00000 0.00281 0.00279 1.93854 A35 1.90882 -0.00031 0.00000 -0.00541 -0.00518 1.90364 A36 1.94567 -0.00004 0.00000 0.00312 0.00258 1.94824 A37 1.92011 -0.00047 0.00000 -0.00898 -0.00889 1.91122 A38 1.88678 0.00016 0.00000 0.00454 0.00477 1.89155 A39 1.92047 0.00023 0.00000 0.00384 0.00410 1.92457 A40 1.91092 0.00014 0.00000 -0.00205 -0.00198 1.90894 A41 1.87833 -0.00002 0.00000 -0.00059 -0.00067 1.87766 A42 2.13362 0.00034 0.00000 0.02100 0.02084 2.15446 A43 1.69104 0.00073 0.00000 -0.00285 -0.00230 1.68874 A44 1.85221 0.00001 0.00000 0.01865 0.01804 1.87025 A45 1.59481 -0.00115 0.00000 -0.02553 -0.02580 1.56902 A46 2.19285 -0.00004 0.00000 -0.01688 -0.01734 2.17551 A47 3.54325 0.00074 0.00000 0.01580 0.01574 3.55900 A48 1.91779 0.00025 0.00000 -0.01211 -0.01273 1.90506 A49 0.86883 -0.00014 0.00000 0.01234 0.01255 0.88138 A50 0.99103 -0.00041 0.00000 0.00572 0.00599 0.99702 A51 2.59703 -0.00014 0.00000 -0.02450 -0.02500 2.57204 A52 1.86942 -0.00064 0.00000 -0.01697 -0.01634 1.85308 A53 2.08325 -0.00044 0.00000 -0.01493 -0.01473 2.06853 A54 1.46230 0.00061 0.00000 0.03877 0.03869 1.50100 A55 1.20456 0.00034 0.00000 0.06092 0.06202 1.26659 A56 3.95268 -0.00108 0.00000 -0.03189 -0.03107 3.92161 A57 3.57156 -0.00018 0.00000 0.11204 0.11203 3.68359 A58 1.53807 0.00213 0.00000 -0.06503 -0.06558 1.47248 A59 1.72410 0.00184 0.00000 -0.08627 -0.08683 1.63727 D1 -2.94319 0.00011 0.00000 -0.00604 -0.00631 -2.94950 D2 0.25187 -0.00048 0.00000 -0.01373 -0.01372 0.23815 D3 0.12807 -0.00053 0.00000 -0.02677 -0.02732 0.10075 D4 -1.54775 0.00031 0.00000 0.00169 0.00152 -1.54623 D5 2.81764 0.00006 0.00000 0.01380 0.01426 2.83190 D6 -3.06968 0.00005 0.00000 -0.01969 -0.02040 -3.09008 D7 1.53768 0.00089 0.00000 0.00878 0.00844 1.54612 D8 -0.38011 0.00064 0.00000 0.02089 0.02118 -0.35893 D9 3.06589 -0.00026 0.00000 0.00285 0.00283 3.06872 D10 -0.03794 -0.00008 0.00000 -0.00139 -0.00135 -0.03928 D11 1.11241 0.00082 0.00000 -0.01735 -0.01719 1.09522 D12 2.97699 0.00081 0.00000 0.01301 0.01293 2.98991 D13 -0.59458 0.00099 0.00000 -0.09903 -0.09910 -0.69368 D14 -2.07503 0.00057 0.00000 -0.01144 -0.01146 -2.08649 D15 -0.21045 0.00056 0.00000 0.01892 0.01865 -0.19179 D16 2.50118 0.00074 0.00000 -0.09312 -0.09338 2.40780 D17 2.99470 -0.00094 0.00000 0.01159 0.01167 3.00637 D18 0.74875 -0.00083 0.00000 0.00525 0.00549 0.75424 D19 -1.35096 0.00029 0.00000 0.02648 0.02665 -1.32432 D20 -1.57232 0.00012 0.00000 0.02587 0.02597 -1.54635 D21 -0.07698 -0.00054 0.00000 0.03649 0.03640 -0.04058 D22 -2.32293 -0.00043 0.00000 0.03015 0.03022 -2.29270 D23 1.86054 0.00069 0.00000 0.05139 0.05138 1.91192 D24 1.63918 0.00052 0.00000 0.05077 0.05071 1.68989 D25 -0.10420 0.00075 0.00000 0.02221 0.02226 -0.08194 D26 2.88569 0.00015 0.00000 0.00898 0.00871 2.89441 D27 2.96575 0.00031 0.00000 -0.00356 -0.00343 2.96232 D28 -0.32754 -0.00028 0.00000 -0.01679 -0.01698 -0.34452 D29 -0.81376 0.00051 0.00000 0.01169 0.01161 -0.80215 D30 -2.94924 0.00057 0.00000 0.01094 0.01085 -2.93839 D31 1.28737 0.00076 0.00000 0.01401 0.01385 1.30122 D32 -3.03512 -0.00003 0.00000 -0.00307 -0.00290 -3.03802 D33 1.11259 0.00003 0.00000 -0.00382 -0.00367 1.10892 D34 -0.93399 0.00021 0.00000 -0.00075 -0.00066 -0.93465 D35 1.01094 0.00008 0.00000 0.00863 0.00883 1.01977 D36 -1.12454 0.00014 0.00000 0.00787 0.00807 -1.11647 D37 3.11207 0.00033 0.00000 0.01094 0.01107 3.12313 D38 0.27495 -0.00118 0.00000 0.00356 0.00360 0.27855 D39 -1.86053 -0.00112 0.00000 0.00281 0.00283 -1.85770 D40 2.37608 -0.00093 0.00000 0.00588 0.00584 2.38191 D41 -2.01666 0.00033 0.00000 0.02194 0.02193 -1.99473 D42 -0.28818 0.00050 0.00000 0.00476 0.00455 -0.28363 D43 1.66747 -0.00043 0.00000 -0.03898 -0.03873 1.62874 D44 -0.05784 0.00135 0.00000 0.04269 0.04292 -0.01492 D45 1.67064 0.00152 0.00000 0.02551 0.02554 1.69618 D46 -2.65690 0.00059 0.00000 -0.01824 -0.01775 -2.67464 D47 2.21323 0.00059 0.00000 0.02774 0.02799 2.24122 D48 -2.34147 0.00076 0.00000 0.01056 0.01061 -2.33086 D49 -0.38582 -0.00017 0.00000 -0.03318 -0.03268 -0.41850 D50 2.78405 0.00032 0.00000 0.00518 0.00501 2.78906 D51 1.26785 0.00105 0.00000 0.00189 0.00185 1.26969 D52 2.96375 -0.00034 0.00000 0.00074 0.00018 2.96393 D53 -0.02524 0.00024 0.00000 0.01400 0.01377 -0.01147 D54 -0.45744 0.00003 0.00000 -0.06954 -0.06910 -0.52654 D55 2.83676 0.00061 0.00000 -0.05628 -0.05551 2.78125 D56 0.95059 -0.00098 0.00000 -0.01347 -0.01418 0.93641 D57 -2.03840 -0.00041 0.00000 -0.00021 -0.00059 -2.03899 D58 0.90139 -0.00037 0.00000 -0.05447 -0.05537 0.84602 D59 -2.08760 0.00021 0.00000 -0.04120 -0.04178 -2.12938 D60 2.52211 -0.00010 0.00000 0.08830 0.08776 2.60987 D61 -1.77189 -0.00006 0.00000 0.09383 0.09333 -1.67856 D62 0.33088 0.00004 0.00000 0.08350 0.08312 0.41400 D63 -0.88998 0.00000 0.00000 0.01816 0.01792 -0.87206 D64 1.09921 0.00005 0.00000 0.02369 0.02349 1.12270 D65 -3.08120 0.00014 0.00000 0.01336 0.01328 -3.06792 D66 1.02940 -0.00055 0.00000 0.02351 0.02333 1.05273 D67 3.01859 -0.00050 0.00000 0.02904 0.02890 3.04748 D68 -1.16182 -0.00040 0.00000 0.01871 0.01869 -1.14314 D69 0.70419 0.00120 0.00000 0.04004 0.04114 0.74533 D70 2.69338 0.00125 0.00000 0.04557 0.04671 2.74009 D71 -1.48703 0.00134 0.00000 0.03524 0.03650 -1.45053 D72 1.29684 -0.00037 0.00000 0.03071 0.03042 1.32727 D73 -0.67615 -0.00005 0.00000 0.01147 0.01168 -0.66447 D74 -3.02527 -0.00071 0.00000 0.09430 0.09314 -2.93212 D75 -0.83075 -0.00008 0.00000 0.02328 0.02323 -0.80752 D76 -2.80374 0.00024 0.00000 0.00404 0.00448 -2.79927 D77 1.13032 -0.00043 0.00000 0.08688 0.08595 1.21627 D78 -2.82468 -0.00059 0.00000 0.00551 0.00584 -2.81884 D79 1.48551 -0.00027 0.00000 -0.01373 -0.01291 1.47260 D80 -0.86361 -0.00094 0.00000 0.06911 0.06856 -0.79504 D81 0.12694 -0.00085 0.00000 0.10493 0.10527 0.23221 D82 2.19057 -0.00064 0.00000 0.07731 0.07700 2.26758 D83 0.31176 0.00022 0.00000 -0.04976 -0.04968 0.26207 D84 2.44703 -0.00024 0.00000 -0.05638 -0.05638 2.39064 D85 -1.77512 -0.00004 0.00000 -0.05604 -0.05596 -1.83109 D86 -1.87554 0.00059 0.00000 -0.05368 -0.05356 -1.92911 D87 0.25973 0.00012 0.00000 -0.06030 -0.06027 0.19946 D88 2.32077 0.00032 0.00000 -0.05997 -0.05985 2.26092 D89 2.38467 0.00040 0.00000 -0.06024 -0.06018 2.32449 D90 -1.76325 -0.00006 0.00000 -0.06686 -0.06688 -1.83012 D91 0.29779 0.00014 0.00000 -0.06652 -0.06646 0.23133 D92 2.14184 0.00024 0.00000 0.01690 0.01699 2.15883 D93 1.64384 0.00087 0.00000 0.02297 0.02313 1.66698 D94 0.35811 -0.00106 0.00000 -0.02469 -0.02454 0.33357 D95 2.97751 -0.00115 0.00000 -0.04025 -0.04041 2.93711 D96 3.02783 -0.00031 0.00000 0.03089 0.03065 3.05848 D97 -0.63595 -0.00041 0.00000 0.01533 0.01478 -0.62117 D98 2.92970 -0.00125 0.00000 -0.05269 -0.05271 2.87699 D99 2.74311 -0.00086 0.00000 -0.06007 -0.05989 2.68323 D100 2.51295 -0.00141 0.00000 0.00075 0.00108 2.51403 D101 2.19113 -0.00095 0.00000 0.00600 0.00628 2.19741 D102 -1.27467 -0.00094 0.00000 -0.03782 -0.03794 -1.31261 D103 -1.55485 -0.00071 0.00000 -0.04148 -0.04138 -1.59623 D104 -1.54212 -0.00074 0.00000 -0.04319 -0.04313 -1.58525 D105 -1.82231 -0.00051 0.00000 -0.04685 -0.04656 -1.86887 D106 2.55959 -0.00008 0.00000 -0.00388 -0.00254 2.55705 D107 2.24712 0.00017 0.00000 -0.01415 -0.01272 2.23440 Item Value Threshold Converged? Maximum Force 0.012769 0.000450 NO RMS Force 0.001289 0.000300 NO Maximum Displacement 0.170594 0.001800 NO RMS Displacement 0.028842 0.001200 NO Predicted change in Energy=-1.348463D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.377910 1.302561 -0.968038 2 8 0 0.765390 5.644520 -0.889922 3 6 0 0.914271 4.463762 -0.858954 4 6 0 0.364578 2.220474 -0.814476 5 8 0 -0.044912 3.538883 -1.203595 6 6 0 4.179325 3.841913 -1.284644 7 6 0 3.435832 4.263022 -0.022825 8 6 0 4.273385 1.659949 -0.351442 9 6 0 4.522603 2.500347 -1.394213 10 1 0 4.491077 4.580205 -1.996990 11 1 0 4.835782 2.107950 -2.341210 12 1 0 4.387307 0.602986 -0.504350 13 1 0 3.333421 5.335237 0.032520 14 6 0 4.277717 2.124999 1.087941 15 1 0 3.586919 1.539049 1.678462 16 1 0 5.268043 1.895662 1.474913 17 6 0 4.006212 3.646609 1.256617 18 1 0 3.320779 3.816390 2.075999 19 1 0 4.933430 4.152687 1.495525 20 6 0 2.136685 3.652639 -0.524310 21 1 0 2.608563 3.609631 -1.687625 22 6 0 1.700438 2.344296 -0.231865 23 1 0 1.920935 1.797866 0.636111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.490639 0.000000 3 C 3.416844 1.190510 0.000000 4 C 1.190560 3.448251 2.310083 0.000000 5 O 2.273216 2.277869 1.376304 1.434328 0.000000 6 C 5.226561 3.880741 3.350893 4.171621 4.235868 7 C 4.919592 3.129162 2.664146 3.772442 3.746221 8 C 4.705578 5.335991 4.404836 3.975847 4.785838 9 C 5.062741 4.925118 4.142651 4.207565 4.687973 10 H 5.958920 4.029778 3.755293 4.898435 4.721125 11 H 5.451315 5.584053 4.808865 4.726018 5.211805 12 H 4.838564 6.219647 5.205124 4.346814 5.362182 13 H 5.571137 2.746150 2.721484 4.385565 4.020945 14 C 5.155417 5.351207 4.535745 4.352122 5.092674 15 H 4.772815 5.604687 4.704835 4.130686 5.049335 16 H 6.180337 6.318248 5.567531 5.421326 6.172687 17 C 5.446484 4.370607 3.834512 4.425471 4.740871 18 H 5.409787 4.320736 3.850236 4.431808 4.707507 19 H 6.511735 5.028766 4.668402 5.472108 5.696130 20 C 3.470296 2.445754 1.504727 2.296881 2.287736 21 H 3.841796 2.859089 2.070473 2.779859 2.698189 22 C 2.438584 3.492682 2.345940 1.462631 2.327561 23 H 2.846632 4.296604 3.218010 2.169112 3.206277 6 7 8 9 10 6 C 0.000000 7 C 1.523910 0.000000 8 C 2.375013 2.754174 0.000000 9 C 1.389117 2.483707 1.362260 0.000000 10 H 1.072241 2.260857 3.359035 2.165674 0.000000 11 H 2.133986 3.461084 2.115697 1.071849 2.519792 12 H 3.338079 3.812222 1.074025 2.100034 4.249355 13 H 2.163444 1.078516 3.812965 3.389148 2.455433 14 C 2.930297 2.552198 1.512651 2.522290 3.948463 15 H 3.799227 3.215157 2.146243 3.352750 4.855417 16 H 3.548007 3.347328 2.092959 3.025427 4.456967 17 C 2.554628 1.530448 2.569836 2.933850 3.419453 18 H 3.468670 2.148901 3.383809 3.901118 4.306071 19 H 2.897343 2.135500 3.171859 3.354041 3.546282 20 C 2.187764 1.520472 2.926804 2.788747 2.927853 21 H 1.638182 1.970495 2.891068 2.231625 2.140462 22 C 3.081571 2.595534 2.665086 3.056145 3.987809 23 H 3.601077 2.967508 2.555054 3.374074 4.613053 11 12 13 14 15 11 H 0.000000 12 H 2.416631 0.000000 13 H 4.278675 4.877818 0.000000 14 C 3.474307 2.205431 3.508737 0.000000 15 H 4.247478 2.506293 4.145410 1.081320 0.000000 16 H 3.846389 2.522735 4.201658 1.087698 1.730544 17 C 4.000002 3.536932 2.191466 1.554820 2.189879 18 H 4.972498 4.256953 2.546146 2.180090 2.327047 19 H 4.348681 4.110734 2.469583 2.169701 2.945787 20 C 3.601710 3.790261 2.138544 3.084972 3.379740 21 H 2.764547 3.688358 2.542053 3.562860 4.071244 22 C 3.786235 3.213359 3.417932 2.903850 2.802960 23 H 4.178149 2.968397 3.856479 2.421898 1.982167 16 17 18 19 20 16 H 0.000000 17 C 2.169259 0.000000 18 H 2.800417 1.081679 0.000000 19 H 2.281787 1.083016 1.746622 0.000000 20 C 4.109654 2.582028 2.861904 3.485909 0.000000 21 H 4.473496 3.259348 3.835995 3.978990 1.256113 22 C 3.980222 3.037794 3.181006 4.087345 1.409821 23 H 3.451997 2.855041 2.847328 3.919043 2.198478 21 22 23 21 H 0.000000 22 C 2.131900 0.000000 23 H 3.025735 1.049089 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.529622 2.178852 -0.010887 2 8 0 -1.914185 -2.267797 -0.130863 3 6 0 -1.626177 -1.116264 -0.039553 4 6 0 -1.883910 1.179373 -0.050001 5 8 0 -2.526456 -0.089761 0.133660 6 6 0 1.484669 -0.943795 1.193886 7 6 0 1.029070 -1.210479 -0.235663 8 6 0 2.057094 1.244948 0.471102 9 6 0 1.944060 0.335732 1.479220 10 1 0 1.524594 -1.745987 1.904235 11 1 0 2.059202 0.643412 2.499482 12 1 0 2.252051 2.270602 0.723204 13 1 0 0.819533 -2.256884 -0.391637 14 6 0 2.359712 0.844833 -0.955938 15 1 0 1.907405 1.540338 -1.649440 16 1 0 3.434365 0.959396 -1.078757 17 6 0 1.962974 -0.619882 -1.294572 18 1 0 1.484111 -0.663959 -2.263478 19 1 0 2.855226 -1.231859 -1.342487 20 6 0 -0.273375 -0.457867 -0.014197 21 1 0 -0.099014 -0.526142 1.227881 22 6 0 -0.469758 0.907391 -0.305915 23 1 0 0.018476 1.456787 -1.054500 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2996317 0.6923927 0.5544021 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 800.1913946193 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 4.07D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\final project\Dielsalder_react_prod_ENDO_Qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000469 0.001085 0.001524 Ang= -0.22 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.530993621 A.U. after 14 cycles NFock= 14 Conv=0.79D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.001407903 -0.000184639 0.001532622 2 8 0.000058127 0.000503868 -0.000320186 3 6 -0.002937412 -0.002184299 -0.001568632 4 6 0.001085228 -0.000770711 -0.003030765 5 8 0.002285302 0.001731336 0.000729623 6 6 0.000448833 0.000402586 0.000494484 7 6 -0.003172984 -0.000500569 0.002154085 8 6 -0.004722544 -0.001964192 0.001252717 9 6 0.001953755 0.001964675 -0.001099804 10 1 -0.001467274 -0.000247755 -0.001008206 11 1 -0.000583330 0.000240512 -0.000417140 12 1 -0.001464891 0.000153795 0.000718336 13 1 0.001166462 0.001447504 0.002416019 14 6 -0.000182675 0.000450188 -0.000041684 15 1 -0.000177587 -0.000160261 -0.000392807 16 1 -0.000020051 -0.000016719 0.000511630 17 6 0.001193046 -0.000086208 -0.001594656 18 1 0.000165186 -0.000086891 0.000580127 19 1 -0.000091499 0.000574047 -0.000111487 20 6 0.001116705 0.001966702 0.000437174 21 1 0.001670850 -0.002875242 -0.003162740 22 6 0.000525920 0.007375684 -0.003057086 23 1 0.004558736 -0.007733410 0.004978375 ------------------------------------------------------------------- Cartesian Forces: Max 0.007733410 RMS 0.002117660 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007660451 RMS 0.000786838 Search for a saddle point. Step number 94 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 93 94 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01990 -0.00307 0.00494 0.00747 0.01219 Eigenvalues --- 0.01374 0.01594 0.01800 0.01946 0.02260 Eigenvalues --- 0.02467 0.02724 0.02875 0.03275 0.03407 Eigenvalues --- 0.03613 0.03961 0.03997 0.04150 0.04368 Eigenvalues --- 0.04443 0.04515 0.05093 0.06055 0.06800 Eigenvalues --- 0.06851 0.07790 0.08082 0.08295 0.09219 Eigenvalues --- 0.11207 0.12124 0.12466 0.12803 0.13753 Eigenvalues --- 0.14091 0.15605 0.16828 0.17506 0.19243 Eigenvalues --- 0.22687 0.23106 0.23710 0.25298 0.26038 Eigenvalues --- 0.26760 0.27617 0.28567 0.29182 0.29555 Eigenvalues --- 0.29734 0.30127 0.30712 0.31169 0.34080 Eigenvalues --- 0.35347 0.35630 0.35796 0.36554 0.45832 Eigenvalues --- 0.55770 0.85652 0.870791000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D40 D39 D38 R27 R21 1 0.23179 0.22954 0.22219 -0.20689 0.19372 A14 R17 D51 D28 R18 1 0.16958 -0.16486 -0.16450 0.15589 -0.15441 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00011 0.00901 0.00013 -0.01990 2 R2 -0.00011 0.00198 -0.00163 -0.00307 3 R3 -0.01760 0.01939 -0.00029 0.00494 4 R4 0.00135 -0.00383 -0.00055 0.00747 5 R5 -0.00842 0.00466 -0.00013 0.01219 6 R6 0.01165 -0.00960 -0.00021 0.01374 7 R7 0.00381 -0.02779 -0.00030 0.01594 8 R8 -0.02336 -0.04594 -0.00004 0.01800 9 R9 -0.00009 -0.00019 -0.00136 0.01946 10 R10 -0.03055 0.00667 0.00056 0.02260 11 R11 0.00551 0.02277 0.00174 0.02467 12 R12 -0.07863 -0.00231 0.00063 0.02724 13 R13 -0.23055 0.13355 0.00109 0.02875 14 R14 -0.02514 0.08589 0.00257 0.03275 15 R15 0.00264 0.00685 0.00179 0.03407 16 R16 -0.03869 -0.01949 -0.00091 0.03613 17 R17 -0.22834 -0.16486 -0.00046 0.03961 18 R18 -0.14874 -0.15441 -0.00001 0.03997 19 R19 -0.00009 -0.00082 0.00065 0.04150 20 R20 -0.20809 -0.07716 -0.00107 0.04368 21 R21 -0.14866 0.19372 0.00021 0.04443 22 R22 -0.00016 -0.00301 0.00098 0.04515 23 R23 -0.00013 0.00180 0.00108 0.05093 24 R24 -0.04438 -0.00157 0.00113 0.06055 25 R25 -0.00015 -0.00083 0.00048 0.06800 26 R26 -0.00015 -0.00159 0.00065 0.06851 27 R27 0.02742 -0.20689 0.00050 0.07790 28 R28 0.06644 0.09847 -0.00003 0.08082 29 R29 -0.00015 0.00588 0.00119 0.08295 30 A1 -0.00369 -0.00576 0.00083 0.09219 31 A2 -0.00498 0.01399 -0.00048 0.11207 32 A3 0.00893 -0.00908 0.00008 0.12124 33 A4 -0.01273 -0.01749 -0.00010 0.12466 34 A5 -0.01330 -0.00567 0.00056 0.12803 35 A6 0.02624 0.02163 0.00294 0.13753 36 A7 -0.00142 0.00231 0.00263 0.14091 37 A8 -0.00310 0.01558 0.00042 0.15605 38 A9 0.00284 0.00360 -0.00146 0.16828 39 A10 0.00015 -0.00453 0.00141 0.17506 40 A11 -0.00896 0.02633 0.00218 0.19243 41 A12 -0.01157 -0.02941 0.00002 0.22687 42 A13 0.12552 0.07081 0.00071 0.23106 43 A14 0.06978 0.16958 0.00052 0.23710 44 A15 -0.01242 -0.01709 0.00085 0.25298 45 A16 0.05845 0.01229 -0.00323 0.26038 46 A17 -0.12706 -0.04596 0.00166 0.26760 47 A18 -0.05154 -0.05413 0.00171 0.27617 48 A19 -0.00946 -0.01468 -0.00240 0.28567 49 A20 0.05569 -0.03571 0.00126 0.29182 50 A21 0.13365 0.08162 -0.00244 0.29555 51 A22 0.14492 0.08694 0.00225 0.29734 52 A23 -0.04579 0.00954 0.00183 0.30127 53 A24 -0.04072 0.02276 0.00014 0.30712 54 A25 -0.09226 0.00738 -0.00063 0.31169 55 A26 -0.12840 -0.01758 -0.00149 0.34080 56 A27 -0.03089 -0.01664 -0.00261 0.35347 57 A28 0.01350 0.02149 0.00093 0.35630 58 A29 0.01725 -0.00166 -0.00300 0.35796 59 A30 0.02758 0.00783 0.00252 0.36554 60 A31 -0.00848 -0.01218 0.00083 0.45832 61 A32 -0.03121 -0.00675 -0.00035 0.55770 62 A33 -0.00493 0.00011 -0.00050 0.85652 63 A34 -0.00451 0.00581 0.00083 0.87079 64 A35 0.02335 0.00476 0.000001000.00000 65 A36 0.00575 0.01107 0.000001000.00000 66 A37 -0.01895 -0.01316 0.000001000.00000 67 A38 0.01576 0.00371 0.000001000.00000 68 A39 0.00009 -0.00444 0.000001000.00000 69 A40 -0.00336 0.00025 0.000001000.00000 70 A41 0.00084 0.00246 0.000001000.00000 71 A42 0.08044 -0.01397 0.000001000.00000 72 A43 -0.06983 0.01654 0.000001000.00000 73 A44 0.00074 -0.00138 0.000001000.00000 74 A45 -0.10232 0.14573 0.000001000.00000 75 A46 -0.00711 -0.03674 0.000001000.00000 76 A47 -0.06909 0.01515 0.000001000.00000 77 A48 -0.01058 -0.05484 0.000001000.00000 78 A49 0.04169 -0.04417 0.000001000.00000 79 A50 0.05015 -0.06785 0.000001000.00000 80 A51 -0.13433 0.08199 0.000001000.00000 81 A52 -0.03647 -0.02758 0.000001000.00000 82 A53 0.08849 -0.01850 0.000001000.00000 83 A54 0.01150 0.01055 0.000001000.00000 84 A55 0.03110 -0.00167 0.000001000.00000 85 A56 0.05202 -0.04608 0.000001000.00000 86 A57 -0.05667 0.08013 0.000001000.00000 87 A58 -0.04834 -0.01298 0.000001000.00000 88 A59 -0.04510 -0.02513 0.000001000.00000 89 D1 0.01055 0.04632 0.000001000.00000 90 D2 0.00528 0.06372 0.000001000.00000 91 D3 -0.18029 0.10570 0.000001000.00000 92 D4 -0.02318 -0.07942 0.000001000.00000 93 D5 -0.01260 -0.02458 0.000001000.00000 94 D6 -0.17458 0.08632 0.000001000.00000 95 D7 -0.01747 -0.09880 0.000001000.00000 96 D8 -0.00689 -0.04396 0.000001000.00000 97 D9 0.00653 -0.09298 0.000001000.00000 98 D10 0.00131 -0.05322 0.000001000.00000 99 D11 0.14501 0.03339 0.000001000.00000 100 D12 -0.00677 0.07478 0.000001000.00000 101 D13 0.04990 -0.00535 0.000001000.00000 102 D14 0.15146 -0.01429 0.000001000.00000 103 D15 -0.00031 0.02711 0.000001000.00000 104 D16 0.05636 -0.05302 0.000001000.00000 105 D17 -0.02515 0.04028 0.000001000.00000 106 D18 0.00983 0.06604 0.000001000.00000 107 D19 0.09130 0.08945 0.000001000.00000 108 D20 0.07124 0.12662 0.000001000.00000 109 D21 -0.02388 -0.12771 0.000001000.00000 110 D22 0.01109 -0.10195 0.000001000.00000 111 D23 0.09257 -0.07854 0.000001000.00000 112 D24 0.07251 -0.04137 0.000001000.00000 113 D25 -0.01025 -0.03909 0.000001000.00000 114 D26 -0.00961 -0.01740 0.000001000.00000 115 D27 -0.01141 0.13420 0.000001000.00000 116 D28 -0.01077 0.15589 0.000001000.00000 117 D29 -0.03066 -0.00133 0.000001000.00000 118 D30 -0.02148 0.00601 0.000001000.00000 119 D31 -0.02092 0.00826 0.000001000.00000 120 D32 0.00319 0.00289 0.000001000.00000 121 D33 0.01237 0.01023 0.000001000.00000 122 D34 0.01293 0.01248 0.000001000.00000 123 D35 0.04626 0.04289 0.000001000.00000 124 D36 0.05544 0.05023 0.000001000.00000 125 D37 0.05599 0.05248 0.000001000.00000 126 D38 0.06404 0.22219 0.000001000.00000 127 D39 0.07322 0.22954 0.000001000.00000 128 D40 0.07377 0.23179 0.000001000.00000 129 D41 0.12552 -0.13933 0.000001000.00000 130 D42 -0.01927 -0.02357 0.000001000.00000 131 D43 -0.07871 0.00419 0.000001000.00000 132 D44 0.17736 -0.08017 0.000001000.00000 133 D45 0.03257 0.03559 0.000001000.00000 134 D46 -0.02686 0.06335 0.000001000.00000 135 D47 0.10504 -0.13200 0.000001000.00000 136 D48 -0.03975 -0.01624 0.000001000.00000 137 D49 -0.09919 0.01152 0.000001000.00000 138 D50 -0.00422 0.01627 0.000001000.00000 139 D51 -0.10230 -0.16450 0.000001000.00000 140 D52 0.00108 0.06773 0.000001000.00000 141 D53 0.00083 0.04369 0.000001000.00000 142 D54 -0.00693 -0.06744 0.000001000.00000 143 D55 -0.00718 -0.09147 0.000001000.00000 144 D56 -0.03224 -0.00614 0.000001000.00000 145 D57 -0.03248 -0.03018 0.000001000.00000 146 D58 -0.06562 -0.05376 0.000001000.00000 147 D59 -0.06586 -0.07779 0.000001000.00000 148 D60 -0.01460 0.13404 0.000001000.00000 149 D61 -0.01161 0.13138 0.000001000.00000 150 D62 -0.00665 0.12513 0.000001000.00000 151 D63 -0.01633 -0.00202 0.000001000.00000 152 D64 -0.01334 -0.00468 0.000001000.00000 153 D65 -0.00838 -0.01093 0.000001000.00000 154 D66 -0.10787 0.02732 0.000001000.00000 155 D67 -0.10488 0.02466 0.000001000.00000 156 D68 -0.09992 0.01841 0.000001000.00000 157 D69 -0.10710 0.02985 0.000001000.00000 158 D70 -0.10410 0.02718 0.000001000.00000 159 D71 -0.09914 0.02093 0.000001000.00000 160 D72 -0.10718 0.09962 0.000001000.00000 161 D73 0.02846 0.08479 0.000001000.00000 162 D74 0.05497 0.09552 0.000001000.00000 163 D75 -0.14986 0.06884 0.000001000.00000 164 D76 -0.01422 0.05401 0.000001000.00000 165 D77 0.01228 0.06474 0.000001000.00000 166 D78 -0.06430 0.05470 0.000001000.00000 167 D79 0.07134 0.03987 0.000001000.00000 168 D80 0.09784 0.05060 0.000001000.00000 169 D81 0.07585 0.11506 0.000001000.00000 170 D82 0.06451 0.04958 0.000001000.00000 171 D83 0.03567 -0.08592 0.000001000.00000 172 D84 0.01552 -0.09824 0.000001000.00000 173 D85 0.01456 -0.09773 0.000001000.00000 174 D86 0.02679 -0.09590 0.000001000.00000 175 D87 0.00665 -0.10822 0.000001000.00000 176 D88 0.00569 -0.10771 0.000001000.00000 177 D89 0.02137 -0.10225 0.000001000.00000 178 D90 0.00122 -0.11457 0.000001000.00000 179 D91 0.00026 -0.11406 0.000001000.00000 180 D92 0.06142 0.00774 0.000001000.00000 181 D93 0.08356 0.00885 0.000001000.00000 182 D94 -0.00016 0.01051 0.000001000.00000 183 D95 -0.15528 0.09566 0.000001000.00000 184 D96 0.19609 -0.11484 0.000001000.00000 185 D97 0.04097 -0.02970 0.000001000.00000 186 D98 -0.17570 0.07976 0.000001000.00000 187 D99 -0.18470 0.06887 0.000001000.00000 188 D100 0.08449 -0.04239 0.000001000.00000 189 D101 0.09920 -0.02489 0.000001000.00000 190 D102 -0.04517 0.04104 0.000001000.00000 191 D103 -0.05491 0.03086 0.000001000.00000 192 D104 -0.02930 0.04828 0.000001000.00000 193 D105 -0.03903 0.03810 0.000001000.00000 194 D106 -0.11839 0.09006 0.000001000.00000 195 D107 -0.13703 0.07983 0.000001000.00000 RFO step: Lambda0=8.231736509D-07 Lambda=-3.98465633D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.556 Iteration 1 RMS(Cart)= 0.03617809 RMS(Int)= 0.00091613 Iteration 2 RMS(Cart)= 0.00090536 RMS(Int)= 0.00042138 Iteration 3 RMS(Cart)= 0.00000064 RMS(Int)= 0.00042138 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.24983 0.00082 0.00000 -0.00216 -0.00216 2.24767 R2 2.24974 0.00050 0.00000 -0.00042 -0.00042 2.24931 R3 2.60084 -0.00254 0.00000 -0.00062 -0.00037 2.60046 R4 2.84352 0.00089 0.00000 -0.00519 -0.00515 2.83837 R5 2.71049 0.00013 0.00000 -0.01131 -0.01127 2.69922 R6 2.76397 0.00065 0.00000 0.01912 0.01890 2.78287 R7 2.87977 -0.00029 0.00000 0.00768 0.00755 2.88732 R8 2.62505 -0.00032 0.00000 -0.00383 -0.00412 2.62093 R9 2.02624 0.00007 0.00000 0.00000 0.00000 2.02624 R10 2.03810 0.00029 0.00000 0.00144 0.00161 2.03971 R11 2.89213 -0.00026 0.00000 -0.00194 -0.00181 2.89031 R12 2.87328 -0.00052 0.00000 0.00481 0.00562 2.87889 R13 3.72370 0.00065 0.00000 -0.02363 -0.02363 3.70006 R14 2.57430 0.00267 0.00000 0.00378 0.00364 2.57794 R15 2.02961 0.00039 0.00000 0.00109 0.00062 2.03023 R16 2.85850 0.00011 0.00000 0.01323 0.01323 2.87173 R17 5.03628 -0.00135 0.00000 -0.19967 -0.20169 4.83459 R18 4.82835 -0.00129 0.00000 -0.06949 -0.06872 4.75963 R19 2.02550 0.00011 0.00000 0.00017 0.00017 2.02568 R20 5.60946 -0.00196 0.00000 -0.08457 -0.08378 5.52567 R21 4.80378 0.00165 0.00000 -0.00712 -0.00735 4.79643 R22 2.04340 -0.00001 0.00000 -0.00103 -0.00103 2.04236 R23 2.05545 0.00017 0.00000 -0.00071 -0.00071 2.05474 R24 2.93818 0.00063 0.00000 0.00371 0.00376 2.94195 R25 2.04408 0.00032 0.00000 0.00086 0.00086 2.04494 R26 2.04660 0.00017 0.00000 0.00014 0.00014 2.04674 R27 2.37371 0.00098 0.00000 0.04321 0.04343 2.41714 R28 2.66418 -0.00017 0.00000 -0.01641 -0.01604 2.64814 R29 1.98249 0.00766 0.00000 0.04063 0.04084 2.02333 A1 2.18075 0.00001 0.00000 -0.00185 -0.00191 2.17884 A2 2.26792 -0.00006 0.00000 0.00443 0.00439 2.27230 A3 1.83342 0.00004 0.00000 -0.00277 -0.00268 1.83074 A4 2.08937 -0.00006 0.00000 0.00897 0.00912 2.09849 A5 2.32710 0.00037 0.00000 -0.00480 -0.00464 2.32247 A6 1.86606 -0.00033 0.00000 -0.00441 -0.00474 1.86132 A7 1.92921 0.00074 0.00000 0.00500 0.00518 1.93439 A8 2.04065 0.00002 0.00000 -0.00468 -0.00481 2.03583 A9 2.09633 0.00014 0.00000 0.00072 0.00076 2.09709 A10 2.14210 -0.00012 0.00000 0.00307 0.00312 2.14523 A11 1.94286 0.00000 0.00000 0.00154 0.00149 1.94435 A12 1.98132 0.00054 0.00000 0.00422 0.00414 1.98546 A13 1.60364 -0.00066 0.00000 -0.01464 -0.01448 1.58916 A14 0.94424 -0.00098 0.00000 -0.03648 -0.03628 0.90796 A15 1.97458 -0.00054 0.00000 -0.00497 -0.00501 1.96957 A16 1.91228 0.00039 0.00000 0.00614 0.00614 1.91843 A17 2.01804 0.00031 0.00000 0.00681 0.00685 2.02488 A18 2.38797 0.00008 0.00000 0.00141 0.00092 2.38888 A19 2.07000 0.00037 0.00000 0.00548 0.00518 2.07518 A20 2.13910 -0.00034 0.00000 -0.01062 -0.01128 2.12782 A21 1.62337 -0.00074 0.00000 0.01732 0.01778 1.64115 A22 2.01640 0.00095 0.00000 0.03510 0.03488 2.05127 A23 2.02386 -0.00004 0.00000 -0.00938 -0.00944 2.01443 A24 1.94067 0.00040 0.00000 -0.01427 -0.01451 1.92616 A25 1.45164 0.00032 0.00000 0.03662 0.03667 1.48831 A26 1.17911 -0.00062 0.00000 0.01160 0.01161 1.19072 A27 2.08313 -0.00005 0.00000 -0.00733 -0.00753 2.07560 A28 2.08916 -0.00035 0.00000 0.00170 0.00163 2.09079 A29 2.09892 0.00035 0.00000 0.00203 0.00198 2.10090 A30 1.92968 -0.00038 0.00000 0.00125 0.00147 1.93115 A31 1.85076 0.00046 0.00000 0.00041 0.00041 1.85117 A32 1.98625 -0.00015 0.00000 -0.00125 -0.00159 1.98466 A33 1.84742 -0.00005 0.00000 0.00152 0.00147 1.84889 A34 1.93854 0.00035 0.00000 -0.00346 -0.00356 1.93497 A35 1.90364 -0.00022 0.00000 0.00196 0.00228 1.90592 A36 1.94824 0.00022 0.00000 -0.00854 -0.00888 1.93936 A37 1.91122 0.00036 0.00000 0.00440 0.00439 1.91562 A38 1.89155 -0.00052 0.00000 0.00031 0.00053 1.89208 A39 1.92457 -0.00045 0.00000 0.00003 0.00015 1.92472 A40 1.90894 0.00044 0.00000 0.00541 0.00550 1.91443 A41 1.87766 -0.00007 0.00000 -0.00134 -0.00140 1.87625 A42 2.15446 0.00030 0.00000 0.03138 0.03131 2.18577 A43 1.68874 -0.00004 0.00000 -0.00443 -0.00394 1.68481 A44 1.87025 -0.00004 0.00000 0.00783 0.00743 1.87769 A45 1.56902 0.00023 0.00000 -0.02993 -0.02985 1.53917 A46 2.17551 -0.00033 0.00000 -0.01792 -0.01884 2.15666 A47 3.55900 -0.00008 0.00000 0.00340 0.00350 3.56250 A48 1.90506 -0.00005 0.00000 -0.01020 -0.01074 1.89432 A49 0.88138 -0.00043 0.00000 0.00966 0.00958 0.89096 A50 0.99702 -0.00046 0.00000 0.00945 0.00959 1.00661 A51 2.57204 -0.00018 0.00000 -0.05690 -0.05686 2.51517 A52 1.85308 -0.00038 0.00000 -0.00358 -0.00307 1.85001 A53 2.06853 0.00012 0.00000 -0.01842 -0.01675 2.05177 A54 1.50100 0.00047 0.00000 0.03630 0.03693 1.53792 A55 1.26659 -0.00041 0.00000 0.05588 0.05564 1.32223 A56 3.92161 -0.00026 0.00000 -0.02199 -0.01982 3.90179 A57 3.68359 -0.00065 0.00000 0.05248 0.05306 3.73665 A58 1.47248 -0.00130 0.00000 -0.07820 -0.07781 1.39468 A59 1.63727 -0.00084 0.00000 -0.08058 -0.07997 1.55730 D1 -2.94950 -0.00012 0.00000 -0.01121 -0.01139 -2.96088 D2 0.23815 -0.00008 0.00000 -0.00734 -0.00739 0.23076 D3 0.10075 0.00034 0.00000 -0.03469 -0.03517 0.06558 D4 -1.54623 0.00003 0.00000 -0.00080 -0.00092 -1.54715 D5 2.83190 0.00008 0.00000 0.00940 0.00983 2.84172 D6 -3.09008 0.00030 0.00000 -0.03907 -0.03971 -3.12980 D7 1.54612 -0.00001 0.00000 -0.00518 -0.00546 1.54067 D8 -0.35893 0.00004 0.00000 0.00502 0.00529 -0.35365 D9 3.06872 -0.00058 0.00000 -0.00156 -0.00180 3.06692 D10 -0.03928 0.00002 0.00000 0.00468 0.00465 -0.03463 D11 1.09522 0.00057 0.00000 -0.01377 -0.01396 1.08126 D12 2.98991 0.00071 0.00000 0.00651 0.00680 2.99671 D13 -0.69368 0.00136 0.00000 -0.04597 -0.04626 -0.73994 D14 -2.08649 -0.00017 0.00000 -0.02084 -0.02120 -2.10769 D15 -0.19179 -0.00003 0.00000 -0.00056 -0.00044 -0.19224 D16 2.40780 0.00063 0.00000 -0.05304 -0.05350 2.35430 D17 3.00637 -0.00046 0.00000 0.01310 0.01310 3.01947 D18 0.75424 -0.00017 0.00000 0.01502 0.01519 0.76944 D19 -1.32432 -0.00033 0.00000 0.01374 0.01382 -1.31050 D20 -1.54635 -0.00002 0.00000 0.01341 0.01348 -1.53287 D21 -0.04058 -0.00081 0.00000 0.02312 0.02308 -0.01750 D22 -2.29270 -0.00052 0.00000 0.02505 0.02517 -2.26753 D23 1.91192 -0.00067 0.00000 0.02377 0.02380 1.93572 D24 1.68989 -0.00036 0.00000 0.02344 0.02346 1.71334 D25 -0.08194 0.00015 0.00000 0.01671 0.01682 -0.06511 D26 2.89441 -0.00012 0.00000 -0.00772 -0.00777 2.88663 D27 2.96232 0.00052 0.00000 0.00625 0.00639 2.96871 D28 -0.34452 0.00025 0.00000 -0.01818 -0.01821 -0.36273 D29 -0.80215 0.00007 0.00000 -0.00271 -0.00288 -0.80503 D30 -2.93839 0.00024 0.00000 -0.00007 -0.00015 -2.93855 D31 1.30122 0.00041 0.00000 -0.00109 -0.00122 1.30000 D32 -3.03802 0.00007 0.00000 -0.00420 -0.00418 -3.04220 D33 1.10892 0.00024 0.00000 -0.00156 -0.00145 1.10747 D34 -0.93465 0.00042 0.00000 -0.00257 -0.00251 -0.93717 D35 1.01977 -0.00025 0.00000 -0.01453 -0.01454 1.00523 D36 -1.11647 -0.00009 0.00000 -0.01189 -0.01181 -1.12828 D37 3.12313 0.00009 0.00000 -0.01291 -0.01287 3.11027 D38 0.27855 -0.00085 0.00000 -0.05208 -0.05210 0.22645 D39 -1.85770 -0.00068 0.00000 -0.04944 -0.04937 -1.90706 D40 2.38191 -0.00051 0.00000 -0.05045 -0.05043 2.33148 D41 -1.99473 0.00055 0.00000 0.03682 0.03716 -1.95757 D42 -0.28363 0.00068 0.00000 0.01441 0.01413 -0.26950 D43 1.62874 0.00074 0.00000 -0.02391 -0.02352 1.60522 D44 -0.01492 0.00036 0.00000 0.03377 0.03407 0.01915 D45 1.69618 0.00049 0.00000 0.01136 0.01104 1.70722 D46 -2.67464 0.00055 0.00000 -0.02696 -0.02661 -2.70125 D47 2.24122 0.00022 0.00000 0.03821 0.03858 2.27980 D48 -2.33086 0.00035 0.00000 0.01580 0.01555 -2.31531 D49 -0.41850 0.00041 0.00000 -0.02252 -0.02210 -0.44059 D50 2.78906 0.00059 0.00000 0.00830 0.00804 2.79710 D51 1.26969 0.00085 0.00000 0.04269 0.04251 1.31221 D52 2.96393 0.00012 0.00000 -0.00161 -0.00169 2.96224 D53 -0.01147 0.00045 0.00000 0.02300 0.02309 0.01162 D54 -0.52654 0.00008 0.00000 -0.05212 -0.05198 -0.57852 D55 2.78125 0.00041 0.00000 -0.02751 -0.02719 2.75405 D56 0.93641 0.00000 0.00000 0.00254 0.00243 0.93884 D57 -2.03899 0.00033 0.00000 0.02715 0.02721 -2.01178 D58 0.84602 -0.00028 0.00000 -0.02205 -0.02279 0.82323 D59 -2.12938 0.00005 0.00000 0.00256 0.00200 -2.12739 D60 2.60987 -0.00001 0.00000 0.05542 0.05510 2.66497 D61 -1.67856 -0.00001 0.00000 0.05804 0.05776 -1.62080 D62 0.41400 -0.00006 0.00000 0.06002 0.05993 0.47393 D63 -0.87206 0.00003 0.00000 0.00893 0.00919 -0.86287 D64 1.12270 0.00003 0.00000 0.01155 0.01185 1.13455 D65 -3.06792 -0.00002 0.00000 0.01354 0.01401 -3.05391 D66 1.05273 0.00062 0.00000 0.00994 0.00983 1.06256 D67 3.04748 0.00062 0.00000 0.01256 0.01249 3.05998 D68 -1.14314 0.00057 0.00000 0.01454 0.01466 -1.12848 D69 0.74533 -0.00091 0.00000 0.00412 0.00453 0.74987 D70 2.74009 -0.00090 0.00000 0.00674 0.00719 2.74728 D71 -1.45053 -0.00095 0.00000 0.00872 0.00936 -1.44117 D72 1.32727 0.00019 0.00000 0.01282 0.01254 1.33981 D73 -0.66447 0.00026 0.00000 -0.00574 -0.00539 -0.66986 D74 -2.93212 -0.00030 0.00000 0.04296 0.04142 -2.89070 D75 -0.80752 0.00002 0.00000 0.00258 0.00264 -0.80488 D76 -2.79927 0.00009 0.00000 -0.01598 -0.01529 -2.81455 D77 1.21627 -0.00047 0.00000 0.03272 0.03152 1.24779 D78 -2.81884 -0.00007 0.00000 -0.00026 0.00010 -2.81874 D79 1.47260 -0.00001 0.00000 -0.01882 -0.01783 1.45477 D80 -0.79504 -0.00056 0.00000 0.02988 0.02898 -0.76607 D81 0.23221 -0.00021 0.00000 0.05154 0.05083 0.28304 D82 2.26758 -0.00101 0.00000 0.03552 0.03491 2.30248 D83 0.26207 -0.00038 0.00000 -0.03113 -0.03098 0.23109 D84 2.39064 -0.00008 0.00000 -0.03133 -0.03133 2.35931 D85 -1.83109 -0.00016 0.00000 -0.02967 -0.02961 -1.86070 D86 -1.92911 -0.00004 0.00000 -0.02900 -0.02881 -1.95792 D87 0.19946 0.00026 0.00000 -0.02921 -0.02916 0.17031 D88 2.26092 0.00018 0.00000 -0.02755 -0.02744 2.23348 D89 2.32449 -0.00005 0.00000 -0.03004 -0.02991 2.29458 D90 -1.83012 0.00025 0.00000 -0.03025 -0.03026 -1.86038 D91 0.23133 0.00017 0.00000 -0.02859 -0.02854 0.20280 D92 2.15883 0.00034 0.00000 0.02713 0.02747 2.18630 D93 1.66698 0.00039 0.00000 0.03116 0.03145 1.69843 D94 0.33357 -0.00016 0.00000 -0.00254 -0.00274 0.33083 D95 2.93711 -0.00028 0.00000 -0.05000 -0.04953 2.88758 D96 3.05848 -0.00022 0.00000 0.05695 0.05604 3.11452 D97 -0.62117 -0.00034 0.00000 0.00950 0.00925 -0.61192 D98 2.87699 -0.00063 0.00000 -0.06555 -0.06523 2.81176 D99 2.68323 -0.00083 0.00000 -0.07123 -0.07105 2.61217 D100 2.51403 -0.00028 0.00000 0.02965 0.02966 2.54369 D101 2.19741 -0.00012 0.00000 0.03413 0.03423 2.23164 D102 -1.31261 -0.00086 0.00000 -0.04074 -0.04100 -1.35361 D103 -1.59623 -0.00103 0.00000 -0.04566 -0.04582 -1.64205 D104 -1.58525 -0.00054 0.00000 -0.04146 -0.04172 -1.62697 D105 -1.86887 -0.00071 0.00000 -0.04638 -0.04654 -1.91541 D106 2.55705 -0.00039 0.00000 -0.04247 -0.04153 2.51551 D107 2.23440 -0.00044 0.00000 -0.05180 -0.05168 2.18272 Item Value Threshold Converged? Maximum Force 0.007660 0.000450 NO RMS Force 0.000787 0.000300 NO Maximum Displacement 0.210651 0.001800 NO RMS Displacement 0.036347 0.001200 NO Predicted change in Energy=-1.413902D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.295754 1.257049 -1.022809 2 8 0 0.732979 5.627044 -0.921475 3 6 0 0.911078 4.451055 -0.875534 4 6 0 0.413660 2.196291 -0.851730 5 8 0 -0.012469 3.500997 -1.247180 6 6 0 4.162655 3.847353 -1.278619 7 6 0 3.444417 4.273696 0.000781 8 6 0 4.194031 1.664267 -0.357833 9 6 0 4.471799 2.500691 -1.399101 10 1 0 4.488825 4.585430 -1.984702 11 1 0 4.756225 2.102774 -2.352947 12 1 0 4.275835 0.603583 -0.507813 13 1 0 3.353803 5.347484 0.062485 14 6 0 4.274034 2.126737 1.087527 15 1 0 3.603331 1.551098 1.709514 16 1 0 5.278147 1.883191 1.426217 17 6 0 4.027868 3.652966 1.271062 18 1 0 3.359319 3.827551 2.103875 19 1 0 4.964088 4.149217 1.495361 20 6 0 2.137606 3.670412 -0.498395 21 1 0 2.650503 3.630520 -1.669473 22 6 0 1.735003 2.356975 -0.221749 23 1 0 1.912882 1.835256 0.696167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.490592 0.000000 3 C 3.417574 1.190286 0.000000 4 C 1.189417 3.446287 2.309102 0.000000 5 O 2.272860 2.276368 1.376107 1.428364 0.000000 6 C 5.162608 3.880404 3.331619 4.118641 4.189583 7 C 4.912919 3.167650 2.686483 3.771985 3.755600 8 C 4.556993 5.291520 4.337278 3.849440 4.675377 9 C 4.941437 4.897039 4.093504 4.106186 4.596993 10 H 5.907246 4.040024 3.748144 4.857837 4.688452 11 H 5.292165 5.536795 4.741553 4.595679 5.090991 12 H 4.646683 6.161015 5.124436 4.191824 5.227926 13 H 5.588272 2.813371 2.765930 4.405706 4.056664 14 C 5.108115 5.369108 4.534925 4.320653 5.070854 15 H 4.770211 5.636875 4.726568 4.141285 5.061437 16 H 6.120306 6.339294 5.564465 5.380549 6.144506 17 C 5.449400 4.422725 3.867712 4.437414 4.763292 18 H 5.453732 4.391878 3.906344 4.480348 4.764993 19 H 6.509359 5.091892 4.705225 5.479886 5.719077 20 C 3.467069 2.445483 1.502002 2.295618 2.283024 21 H 3.838225 2.867492 2.080677 2.780140 2.699357 22 C 2.444485 3.490991 2.343386 1.472631 2.326789 23 H 2.857845 4.287959 3.211894 2.184949 3.202853 6 7 8 9 10 6 C 0.000000 7 C 1.527907 0.000000 8 C 2.369536 2.738548 0.000000 9 C 1.386934 2.481679 1.364185 0.000000 10 H 1.072239 2.264974 3.356606 2.165492 0.000000 11 H 2.133087 3.460314 2.118686 1.071941 2.524022 12 H 3.336015 3.797321 1.074353 2.105187 4.252255 13 H 2.168685 1.079369 3.801150 3.389746 2.461701 14 C 2.927726 2.545333 1.519653 2.522355 3.940800 15 H 3.809799 3.218317 2.153057 3.364438 4.861944 16 H 3.523974 3.333009 2.099063 3.002319 4.422612 17 C 2.560630 1.529489 2.576011 2.941867 3.417890 18 H 3.476638 2.151580 3.381796 3.907558 4.308901 19 H 2.903168 2.135103 3.194103 3.367179 3.539350 20 C 2.177357 1.523445 2.876327 2.761879 2.928242 21 H 1.576828 1.957989 2.822947 2.160263 2.095388 22 C 3.038370 2.577874 2.558356 2.982761 3.956962 23 H 3.606909 2.962288 2.518688 3.373575 4.624500 11 12 13 14 15 11 H 0.000000 12 H 2.425463 0.000000 13 H 4.281266 4.866207 0.000000 14 C 3.474183 2.205699 3.502963 0.000000 15 H 4.258767 2.503314 4.145783 1.080773 0.000000 16 H 3.821347 2.526360 4.190965 1.087321 1.730766 17 C 4.008371 3.539013 2.187787 1.556810 2.188680 18 H 4.978902 4.249104 2.545094 2.182301 2.323209 19 H 4.363555 4.130123 2.466170 2.175530 2.940704 20 C 3.571277 3.738656 2.146228 3.076103 3.393332 21 H 2.689834 3.626776 2.538163 3.535289 4.080371 22 C 3.705996 3.100330 3.412396 2.865990 2.805328 23 H 4.177710 2.924061 3.848837 2.411050 1.991289 16 17 18 19 20 16 H 0.000000 17 C 2.172412 0.000000 18 H 2.814544 1.082135 0.000000 19 H 2.288731 1.083090 1.746150 0.000000 20 C 4.094055 2.589280 2.879078 3.491894 0.000000 21 H 4.420517 3.247212 3.844399 3.954478 1.279093 22 C 3.936259 3.027426 3.195235 4.072786 1.401334 23 H 3.443875 2.847408 2.836029 3.911902 2.201198 21 22 23 21 H 0.000000 22 C 2.134470 0.000000 23 H 3.059953 1.070702 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.470738 2.195198 -0.033989 2 8 0 -1.941398 -2.263259 -0.119908 3 6 0 -1.628668 -1.116977 -0.049073 4 6 0 -1.849653 1.181437 -0.069401 5 8 0 -2.506837 -0.071835 0.124616 6 6 0 1.445785 -0.925789 1.220127 7 6 0 1.049843 -1.226194 -0.224686 8 6 0 1.961174 1.261489 0.468537 9 6 0 1.858784 0.369290 1.495424 10 1 0 1.489479 -1.717163 1.942288 11 1 0 1.922349 0.703319 2.512008 12 1 0 2.116987 2.299768 0.696427 13 1 0 0.860742 -2.278811 -0.370549 14 6 0 2.369845 0.832372 -0.930816 15 1 0 1.955890 1.502325 -1.671001 16 1 0 3.448351 0.960735 -0.981951 17 6 0 2.014043 -0.646826 -1.261020 18 1 0 1.575134 -0.715712 -2.247746 19 1 0 2.915441 -1.247295 -1.262841 20 6 0 -0.267571 -0.481821 -0.048014 21 1 0 -0.082310 -0.536820 1.216396 22 6 0 -0.434734 0.877991 -0.342472 23 1 0 0.036632 1.398986 -1.150421 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2949455 0.7051653 0.5615101 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 802.3448426589 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 4.06D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\final project\Dielsalder_react_prod_ENDO_Qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999956 0.006127 0.006959 0.001027 Ang= 1.07 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.531752233 A.U. after 14 cycles NFock= 14 Conv=0.53D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.001125840 0.000153311 0.000645951 2 8 -0.000649357 0.000282497 -0.000253414 3 6 0.001098630 -0.000217266 -0.001208207 4 6 0.002198201 0.000047969 -0.000591633 5 8 -0.001038404 0.000264477 -0.000628218 6 6 0.000683374 0.001530220 -0.000387307 7 6 -0.003809348 0.002966634 0.000510665 8 6 -0.005596376 -0.002371435 0.004004929 9 6 0.004910284 -0.000141382 -0.000580583 10 1 -0.001011029 0.000068093 -0.000673439 11 1 -0.000341365 0.000432289 -0.000403476 12 1 -0.001841942 0.000560480 0.000005001 13 1 0.000920402 0.000821271 0.001563982 14 6 0.000608455 0.000781710 -0.000934164 15 1 -0.000498995 -0.000624328 -0.000519156 16 1 0.000014929 0.000155746 0.000377783 17 6 0.000258765 -0.002283655 -0.002333291 18 1 0.000027469 0.000044662 0.000181695 19 1 -0.000080051 0.000198645 -0.000415304 20 6 0.000125315 0.003845556 0.002897411 21 1 0.000602822 -0.001910669 -0.003252070 22 6 0.002980804 -0.005013254 0.010681402 23 1 0.001563258 0.000408429 -0.008688558 ------------------------------------------------------------------- Cartesian Forces: Max 0.010681402 RMS 0.002417416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006666408 RMS 0.000816211 Search for a saddle point. Step number 95 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 94 95 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02020 -0.00229 0.00565 0.00757 0.01216 Eigenvalues --- 0.01365 0.01594 0.01803 0.01936 0.02286 Eigenvalues --- 0.02451 0.02712 0.02873 0.03256 0.03426 Eigenvalues --- 0.03596 0.03966 0.03993 0.04202 0.04380 Eigenvalues --- 0.04445 0.04503 0.05078 0.06052 0.06817 Eigenvalues --- 0.06862 0.07790 0.08081 0.08307 0.09262 Eigenvalues --- 0.11244 0.12113 0.12408 0.12785 0.13864 Eigenvalues --- 0.14062 0.15672 0.16875 0.17499 0.19241 Eigenvalues --- 0.22677 0.23139 0.23774 0.25339 0.26073 Eigenvalues --- 0.26750 0.27604 0.28518 0.29201 0.29607 Eigenvalues --- 0.29831 0.30188 0.30715 0.31180 0.34070 Eigenvalues --- 0.35336 0.35629 0.35790 0.36531 0.45830 Eigenvalues --- 0.55963 0.85653 0.870851000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R17 D40 D39 D38 R27 1 0.23533 -0.21654 -0.21427 -0.20738 0.19010 R21 R18 A14 D51 D60 1 -0.18687 0.17951 -0.15964 0.15506 -0.15081 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00001 -0.00832 -0.00154 -0.02020 2 R2 0.00001 -0.00143 -0.00212 -0.00229 3 R3 -0.01873 -0.02316 -0.00051 0.00565 4 R4 0.00141 0.00749 -0.00077 0.00757 5 R5 -0.01063 0.00054 -0.00031 0.01216 6 R6 0.01195 0.00295 -0.00017 0.01365 7 R7 0.00252 0.02387 -0.00035 0.01594 8 R8 -0.02463 0.04410 0.00013 0.01803 9 R9 0.00001 0.00014 -0.00098 0.01936 10 R10 -0.02897 -0.00484 0.00033 0.02286 11 R11 0.00525 -0.02383 0.00099 0.02451 12 R12 -0.07450 0.00352 0.00073 0.02712 13 R13 -0.23224 -0.12293 0.00164 0.02873 14 R14 -0.02420 -0.08791 0.00160 0.03256 15 R15 0.00302 -0.00705 0.00139 0.03426 16 R16 -0.03893 0.01858 -0.00082 0.03596 17 R17 -0.23337 0.23533 0.00037 0.03966 18 R18 -0.15024 0.17951 0.00010 0.03993 19 R19 0.00001 0.00074 -0.00132 0.04202 20 R20 -0.21551 0.10439 0.00007 0.04380 21 R21 -0.15610 -0.18687 0.00063 0.04445 22 R22 0.00001 0.00293 0.00002 0.04503 23 R23 0.00001 -0.00148 0.00086 0.05078 24 R24 -0.04583 0.00202 -0.00029 0.06052 25 R25 0.00001 0.00064 -0.00121 0.06817 26 R26 0.00001 0.00172 -0.00048 0.06862 27 R27 0.02466 0.19010 0.00012 0.07790 28 R28 0.06994 -0.09273 -0.00039 0.08081 29 R29 -0.00706 -0.00707 0.00154 0.08307 30 A1 -0.00459 0.00801 -0.00050 0.09262 31 A2 -0.00515 -0.01760 -0.00151 0.11244 32 A3 0.00990 0.01047 0.00100 0.12113 33 A4 -0.01355 0.01475 -0.00072 0.12408 34 A5 -0.01383 0.00893 -0.00098 0.12785 35 A6 0.02754 -0.02194 -0.00110 0.13864 36 A7 -0.00145 -0.00308 0.00188 0.14062 37 A8 -0.00417 -0.01303 0.00018 0.15672 38 A9 0.00367 -0.00455 0.00005 0.16875 39 A10 0.00035 0.00220 -0.00150 0.17499 40 A11 -0.00867 -0.02691 -0.00023 0.19241 41 A12 -0.01147 0.03172 0.00027 0.22677 42 A13 0.12489 -0.06941 0.00018 0.23139 43 A14 0.07052 -0.15964 -0.00226 0.23774 44 A15 -0.01455 0.01355 0.00274 0.25339 45 A16 0.05840 -0.01418 0.00237 0.26073 46 A17 -0.12375 0.04886 -0.00358 0.26750 47 A18 -0.04304 0.05246 -0.00110 0.27604 48 A19 -0.00895 0.01673 0.00168 0.28518 49 A20 0.05540 0.04270 0.00116 0.29201 50 A21 0.13497 -0.09082 0.00194 0.29607 51 A22 0.14462 -0.09759 -0.00441 0.29831 52 A23 -0.04703 -0.00730 -0.00390 0.30188 53 A24 -0.04255 -0.01586 -0.00034 0.30715 54 A25 -0.09050 -0.01939 0.00156 0.31180 55 A26 -0.12476 0.01384 -0.00021 0.34070 56 A27 -0.03063 0.01834 -0.00014 0.35336 57 A28 0.01324 -0.02090 0.00054 0.35629 58 A29 0.01758 0.00061 0.00037 0.35790 59 A30 0.02733 -0.00896 0.00040 0.36531 60 A31 -0.00786 0.01129 -0.00040 0.45830 61 A32 -0.03196 0.00960 0.00358 0.55963 62 A33 -0.00493 -0.00055 0.00011 0.85653 63 A34 -0.00369 -0.00611 0.00094 0.87085 64 A35 0.02295 -0.00515 0.000001000.00000 65 A36 0.00648 -0.01074 0.000001000.00000 66 A37 -0.01896 0.01342 0.000001000.00000 67 A38 0.01525 -0.00384 0.000001000.00000 68 A39 -0.00018 0.00388 0.000001000.00000 69 A40 -0.00352 -0.00006 0.000001000.00000 70 A41 0.00098 -0.00251 0.000001000.00000 71 A42 0.07856 0.00296 0.000001000.00000 72 A43 -0.07022 -0.01262 0.000001000.00000 73 A44 -0.00025 -0.00365 0.000001000.00000 74 A45 -0.10178 -0.13039 0.000001000.00000 75 A46 -0.01339 0.03776 0.000001000.00000 76 A47 -0.07048 -0.01627 0.000001000.00000 77 A48 -0.00978 0.05838 0.000001000.00000 78 A49 0.04165 0.03751 0.000001000.00000 79 A50 0.05300 0.06150 0.000001000.00000 80 A51 -0.13297 -0.06317 0.000001000.00000 81 A52 -0.03777 0.03006 0.000001000.00000 82 A53 0.09000 0.02366 0.000001000.00000 83 A54 0.01267 -0.02185 0.000001000.00000 84 A55 0.03194 -0.01691 0.000001000.00000 85 A56 0.05223 0.05372 0.000001000.00000 86 A57 -0.05870 -0.09652 0.000001000.00000 87 A58 -0.04831 0.03748 0.000001000.00000 88 A59 -0.04246 0.05113 0.000001000.00000 89 D1 0.00787 -0.04193 0.000001000.00000 90 D2 0.00505 -0.05840 0.000001000.00000 91 D3 -0.18393 -0.09029 0.000001000.00000 92 D4 -0.01981 0.07901 0.000001000.00000 93 D5 -0.01003 0.02063 0.000001000.00000 94 D6 -0.18083 -0.07148 0.000001000.00000 95 D7 -0.01672 0.09782 0.000001000.00000 96 D8 -0.00694 0.03944 0.000001000.00000 97 D9 0.00518 0.08838 0.000001000.00000 98 D10 0.00213 0.04998 0.000001000.00000 99 D11 0.13706 -0.02841 0.000001000.00000 100 D12 -0.00488 -0.07294 0.000001000.00000 101 D13 0.05381 0.02358 0.000001000.00000 102 D14 0.14091 0.01703 0.000001000.00000 103 D15 -0.00104 -0.02749 0.000001000.00000 104 D16 0.05766 0.06903 0.000001000.00000 105 D17 -0.02593 -0.04463 0.000001000.00000 106 D18 0.01180 -0.06698 0.000001000.00000 107 D19 0.08979 -0.09468 0.000001000.00000 108 D20 0.06680 -0.13047 0.000001000.00000 109 D21 -0.02439 0.11423 0.000001000.00000 110 D22 0.01334 0.09189 0.000001000.00000 111 D23 0.09133 0.06418 0.000001000.00000 112 D24 0.06834 0.02839 0.000001000.00000 113 D25 -0.01268 0.03025 0.000001000.00000 114 D26 -0.00969 0.01886 0.000001000.00000 115 D27 -0.01406 -0.13387 0.000001000.00000 116 D28 -0.01107 -0.14526 0.000001000.00000 117 D29 -0.03126 0.00251 0.000001000.00000 118 D30 -0.02242 -0.00438 0.000001000.00000 119 D31 -0.02178 -0.00665 0.000001000.00000 120 D32 0.00399 0.00024 0.000001000.00000 121 D33 0.01283 -0.00665 0.000001000.00000 122 D34 0.01348 -0.00892 0.000001000.00000 123 D35 0.04719 -0.03704 0.000001000.00000 124 D36 0.05603 -0.04393 0.000001000.00000 125 D37 0.05668 -0.04620 0.000001000.00000 126 D38 0.06644 -0.20738 0.000001000.00000 127 D39 0.07528 -0.21427 0.000001000.00000 128 D40 0.07593 -0.21654 0.000001000.00000 129 D41 0.12999 0.12803 0.000001000.00000 130 D42 -0.02403 0.02046 0.000001000.00000 131 D43 -0.07756 0.00990 0.000001000.00000 132 D44 0.18115 0.06861 0.000001000.00000 133 D45 0.02713 -0.03896 0.000001000.00000 134 D46 -0.02639 -0.04952 0.000001000.00000 135 D47 0.10702 0.11718 0.000001000.00000 136 D48 -0.04700 0.00961 0.000001000.00000 137 D49 -0.10052 -0.00095 0.000001000.00000 138 D50 -0.01064 -0.01859 0.000001000.00000 139 D51 -0.10907 0.15506 0.000001000.00000 140 D52 0.00410 -0.06412 0.000001000.00000 141 D53 0.00161 -0.05028 0.000001000.00000 142 D54 -0.00855 0.08544 0.000001000.00000 143 D55 -0.01103 0.09928 0.000001000.00000 144 D56 -0.02948 0.00787 0.000001000.00000 145 D57 -0.03196 0.02171 0.000001000.00000 146 D58 -0.06277 0.06783 0.000001000.00000 147 D59 -0.06526 0.08167 0.000001000.00000 148 D60 -0.01126 -0.15081 0.000001000.00000 149 D61 -0.00800 -0.14967 0.000001000.00000 150 D62 -0.00359 -0.14283 0.000001000.00000 151 D63 -0.01637 -0.00144 0.000001000.00000 152 D64 -0.01312 -0.00031 0.000001000.00000 153 D65 -0.00870 0.00654 0.000001000.00000 154 D66 -0.11085 -0.02894 0.000001000.00000 155 D67 -0.10759 -0.02780 0.000001000.00000 156 D68 -0.10318 -0.02096 0.000001000.00000 157 D69 -0.10828 -0.03277 0.000001000.00000 158 D70 -0.10503 -0.03164 0.000001000.00000 159 D71 -0.10061 -0.02479 0.000001000.00000 160 D72 -0.10113 -0.09760 0.000001000.00000 161 D73 0.02961 -0.08038 0.000001000.00000 162 D74 0.04489 -0.10762 0.000001000.00000 163 D75 -0.14316 -0.06684 0.000001000.00000 164 D76 -0.01243 -0.04962 0.000001000.00000 165 D77 0.00286 -0.07686 0.000001000.00000 166 D78 -0.05562 -0.05048 0.000001000.00000 167 D79 0.07512 -0.03326 0.000001000.00000 168 D80 0.09040 -0.06050 0.000001000.00000 169 D81 0.07010 -0.13506 0.000001000.00000 170 D82 0.05747 -0.06209 0.000001000.00000 171 D83 0.03461 0.09384 0.000001000.00000 172 D84 0.01485 0.10624 0.000001000.00000 173 D85 0.01379 0.10548 0.000001000.00000 174 D86 0.02585 0.10333 0.000001000.00000 175 D87 0.00609 0.11573 0.000001000.00000 176 D88 0.00503 0.11496 0.000001000.00000 177 D89 0.02026 0.11060 0.000001000.00000 178 D90 0.00050 0.12301 0.000001000.00000 179 D91 -0.00056 0.12224 0.000001000.00000 180 D92 0.06418 -0.01292 0.000001000.00000 181 D93 0.08545 -0.01725 0.000001000.00000 182 D94 0.00008 -0.00785 0.000001000.00000 183 D95 -0.15505 -0.07671 0.000001000.00000 184 D96 0.19413 0.09199 0.000001000.00000 185 D97 0.03900 0.02312 0.000001000.00000 186 D98 -0.17468 -0.05408 0.000001000.00000 187 D99 -0.18399 -0.04115 0.000001000.00000 188 D100 0.08511 0.03365 0.000001000.00000 189 D101 0.10083 0.01448 0.000001000.00000 190 D102 -0.04413 -0.02839 0.000001000.00000 191 D103 -0.05361 -0.01501 0.000001000.00000 192 D104 -0.02701 -0.03532 0.000001000.00000 193 D105 -0.03649 -0.02194 0.000001000.00000 194 D106 -0.11162 -0.07585 0.000001000.00000 195 D107 -0.13160 -0.06102 0.000001000.00000 RFO step: Lambda0=1.164296212D-04 Lambda=-3.83775411D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.466 Iteration 1 RMS(Cart)= 0.03001146 RMS(Int)= 0.00059296 Iteration 2 RMS(Cart)= 0.00050837 RMS(Int)= 0.00028682 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00028682 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.24767 0.00046 0.00000 -0.00127 -0.00127 2.24641 R2 2.24931 0.00039 0.00000 -0.00102 -0.00102 2.24829 R3 2.60046 0.00040 0.00000 0.00956 0.00970 2.61016 R4 2.83837 0.00029 0.00000 -0.01125 -0.01113 2.82724 R5 2.69922 0.00077 0.00000 -0.01823 -0.01836 2.68086 R6 2.78287 -0.00022 0.00000 0.01769 0.01748 2.80035 R7 2.88732 0.00105 0.00000 0.01157 0.01166 2.89899 R8 2.62093 0.00206 0.00000 0.00489 0.00468 2.62561 R9 2.02624 0.00018 0.00000 0.00030 0.00030 2.02654 R10 2.03971 0.00009 0.00000 -0.00133 -0.00114 2.03857 R11 2.89031 -0.00046 0.00000 0.00261 0.00258 2.89289 R12 2.87889 -0.00140 0.00000 -0.00462 -0.00366 2.87523 R13 3.70006 0.00037 0.00000 -0.04190 -0.04201 3.65805 R14 2.57794 0.00310 0.00000 0.00636 0.00609 2.58403 R15 2.03023 -0.00013 0.00000 0.00152 0.00155 2.03178 R16 2.87173 -0.00163 0.00000 0.00178 0.00196 2.87369 R17 4.83459 -0.00167 0.00000 -0.18648 -0.18631 4.64828 R18 4.75963 -0.00189 0.00000 -0.10903 -0.10945 4.65018 R19 2.02568 0.00011 0.00000 0.00033 0.00033 2.02600 R20 5.52567 -0.00139 0.00000 -0.13351 -0.13373 5.39194 R21 4.79643 0.00118 0.00000 -0.03966 -0.04001 4.75642 R22 2.04236 0.00034 0.00000 0.00099 0.00099 2.04336 R23 2.05474 0.00010 0.00000 -0.00088 -0.00088 2.05386 R24 2.94195 0.00010 0.00000 -0.00193 -0.00180 2.94015 R25 2.04494 0.00013 0.00000 0.00045 0.00045 2.04539 R26 2.04674 -0.00006 0.00000 -0.00019 -0.00019 2.04655 R27 2.41714 0.00216 0.00000 0.05645 0.05663 2.47376 R28 2.64814 0.00309 0.00000 -0.00914 -0.00870 2.63944 R29 2.02333 -0.00667 0.00000 -0.02555 -0.02549 1.99785 A1 2.17884 -0.00065 0.00000 -0.00933 -0.00943 2.16940 A2 2.27230 0.00080 0.00000 0.00861 0.00852 2.28082 A3 1.83074 -0.00014 0.00000 0.00103 0.00119 1.83194 A4 2.09849 -0.00100 0.00000 0.00687 0.00702 2.10552 A5 2.32247 0.00025 0.00000 -0.01043 -0.01027 2.31220 A6 1.86132 0.00074 0.00000 0.00396 0.00360 1.86492 A7 1.93439 0.00015 0.00000 0.00050 0.00048 1.93487 A8 2.03583 -0.00021 0.00000 -0.00752 -0.00765 2.02818 A9 2.09709 0.00005 0.00000 0.00050 0.00017 2.09725 A10 2.14523 0.00019 0.00000 0.00288 0.00249 2.14771 A11 1.94435 -0.00006 0.00000 0.00006 -0.00010 1.94425 A12 1.98546 -0.00081 0.00000 -0.00783 -0.00799 1.97746 A13 1.58916 0.00110 0.00000 0.00299 0.00310 1.59226 A14 0.90796 0.00046 0.00000 -0.02390 -0.02385 0.88411 A15 1.96957 0.00062 0.00000 0.01099 0.01103 1.98060 A16 1.91843 0.00054 0.00000 0.00442 0.00441 1.92284 A17 2.02488 -0.00134 0.00000 -0.01258 -0.01245 2.01244 A18 2.38888 -0.00113 0.00000 -0.00747 -0.00773 2.38115 A19 2.07518 -0.00019 0.00000 -0.00266 -0.00277 2.07242 A20 2.12782 -0.00056 0.00000 -0.01407 -0.01466 2.11316 A21 1.64115 0.00110 0.00000 0.02760 0.02783 1.66899 A22 2.05127 -0.00010 0.00000 0.03465 0.03491 2.08618 A23 2.01443 0.00071 0.00000 0.00374 0.00376 2.01818 A24 1.92616 -0.00012 0.00000 -0.01794 -0.01779 1.90837 A25 1.48831 -0.00102 0.00000 0.02095 0.02099 1.50930 A26 1.19072 0.00013 0.00000 0.01664 0.01679 1.20751 A27 2.07560 -0.00013 0.00000 -0.00035 -0.00069 2.07491 A28 2.09079 -0.00057 0.00000 -0.00602 -0.00612 2.08467 A29 2.10090 0.00057 0.00000 0.00102 0.00099 2.10189 A30 1.93115 -0.00048 0.00000 0.00116 0.00119 1.93234 A31 1.85117 0.00017 0.00000 0.00332 0.00334 1.85451 A32 1.98466 0.00003 0.00000 -0.00511 -0.00523 1.97944 A33 1.84889 0.00007 0.00000 0.00281 0.00278 1.85167 A34 1.93497 0.00027 0.00000 -0.00070 -0.00064 1.93433 A35 1.90592 -0.00005 0.00000 -0.00076 -0.00075 1.90518 A36 1.93936 0.00139 0.00000 0.00221 0.00197 1.94133 A37 1.91562 -0.00055 0.00000 -0.00197 -0.00191 1.91371 A38 1.89208 -0.00047 0.00000 -0.00041 -0.00033 1.89175 A39 1.92472 -0.00053 0.00000 0.00182 0.00200 1.92672 A40 1.91443 -0.00016 0.00000 -0.00244 -0.00248 1.91195 A41 1.87625 0.00028 0.00000 0.00069 0.00065 1.87690 A42 2.18577 0.00037 0.00000 0.01931 0.01839 2.20416 A43 1.68481 -0.00021 0.00000 -0.01188 -0.01145 1.67335 A44 1.87769 0.00026 0.00000 0.01115 0.01037 1.88806 A45 1.53917 0.00004 0.00000 -0.03931 -0.03909 1.50008 A46 2.15666 -0.00056 0.00000 -0.00493 -0.00589 2.15077 A47 3.56250 0.00005 0.00000 -0.00073 -0.00109 3.56141 A48 1.89432 -0.00001 0.00000 -0.01515 -0.01557 1.87875 A49 0.89096 -0.00072 0.00000 0.01049 0.01018 0.90114 A50 1.00661 -0.00057 0.00000 0.01543 0.01528 1.02189 A51 2.51517 -0.00023 0.00000 -0.04020 -0.04016 2.47501 A52 1.85001 -0.00096 0.00000 -0.00739 -0.00680 1.84321 A53 2.05177 -0.00053 0.00000 -0.01944 -0.01962 2.03215 A54 1.53792 0.00077 0.00000 0.03716 0.03728 1.57521 A55 1.32223 0.00040 0.00000 0.03281 0.03295 1.35518 A56 3.90179 -0.00149 0.00000 -0.02683 -0.02643 3.87536 A57 3.73665 -0.00050 0.00000 0.02319 0.02391 3.76057 A58 1.39468 0.00086 0.00000 -0.04122 -0.04135 1.35332 A59 1.55730 0.00088 0.00000 -0.03657 -0.03637 1.52093 D1 -2.96088 0.00004 0.00000 -0.01825 -0.01843 -2.97931 D2 0.23076 -0.00009 0.00000 -0.02465 -0.02452 0.20623 D3 0.06558 0.00000 0.00000 -0.05120 -0.05162 0.01395 D4 -1.54715 0.00004 0.00000 0.00294 0.00285 -1.54429 D5 2.84172 0.00006 0.00000 0.01809 0.01842 2.86014 D6 -3.12980 0.00008 0.00000 -0.04506 -0.04573 3.10766 D7 1.54067 0.00013 0.00000 0.00907 0.00875 1.54941 D8 -0.35365 0.00014 0.00000 0.02422 0.02431 -0.32934 D9 3.06692 -0.00002 0.00000 0.02325 0.02304 3.08997 D10 -0.03463 0.00016 0.00000 0.01459 0.01455 -0.02009 D11 1.08126 0.00057 0.00000 -0.03367 -0.03353 1.04772 D12 2.99671 0.00034 0.00000 -0.00744 -0.00724 2.98947 D13 -0.73994 0.00083 0.00000 -0.03064 -0.03115 -0.77110 D14 -2.10769 0.00032 0.00000 -0.02278 -0.02298 -2.13067 D15 -0.19224 0.00009 0.00000 0.00345 0.00332 -0.18892 D16 2.35430 0.00058 0.00000 -0.01974 -0.02060 2.33370 D17 3.01947 -0.00051 0.00000 0.00750 0.00750 3.02697 D18 0.76944 -0.00062 0.00000 -0.00109 -0.00087 0.76857 D19 -1.31050 0.00054 0.00000 0.01361 0.01361 -1.29688 D20 -1.53287 0.00034 0.00000 0.00069 0.00046 -1.53241 D21 -0.01750 -0.00080 0.00000 0.05012 0.05003 0.03253 D22 -2.26753 -0.00091 0.00000 0.04152 0.04167 -2.22586 D23 1.93572 0.00025 0.00000 0.05622 0.05615 1.99187 D24 1.71334 0.00005 0.00000 0.04331 0.04300 1.75634 D25 -0.06511 0.00040 0.00000 0.03563 0.03547 -0.02964 D26 2.88663 -0.00030 0.00000 0.00412 0.00399 2.89062 D27 2.96871 0.00068 0.00000 -0.00845 -0.00859 2.96011 D28 -0.36273 -0.00001 0.00000 -0.03996 -0.04008 -0.40281 D29 -0.80503 -0.00032 0.00000 -0.01647 -0.01654 -0.82157 D30 -2.93855 -0.00021 0.00000 -0.01890 -0.01908 -2.95762 D31 1.30000 0.00003 0.00000 -0.01839 -0.01861 1.28139 D32 -3.04220 -0.00008 0.00000 -0.01944 -0.01914 -3.06133 D33 1.10747 0.00004 0.00000 -0.02187 -0.02168 1.08580 D34 -0.93717 0.00028 0.00000 -0.02136 -0.02120 -0.95837 D35 1.00523 -0.00021 0.00000 -0.02470 -0.02448 0.98075 D36 -1.12828 -0.00009 0.00000 -0.02713 -0.02702 -1.15530 D37 3.11027 0.00015 0.00000 -0.02663 -0.02655 3.08372 D38 0.22645 -0.00030 0.00000 -0.05831 -0.05812 0.16833 D39 -1.90706 -0.00019 0.00000 -0.06074 -0.06066 -1.96773 D40 2.33148 0.00005 0.00000 -0.06023 -0.06019 2.27129 D41 -1.95757 0.00009 0.00000 0.03999 0.04055 -1.91701 D42 -0.26950 -0.00013 0.00000 -0.00139 -0.00133 -0.27083 D43 1.60522 -0.00019 0.00000 -0.04418 -0.04363 1.56159 D44 0.01915 0.00056 0.00000 0.04204 0.04249 0.06164 D45 1.70722 0.00035 0.00000 0.00066 0.00061 1.70783 D46 -2.70125 0.00029 0.00000 -0.04213 -0.04169 -2.74294 D47 2.27980 0.00077 0.00000 0.05071 0.05129 2.33109 D48 -2.31531 0.00055 0.00000 0.00933 0.00941 -2.30590 D49 -0.44059 0.00049 0.00000 -0.03346 -0.03289 -0.47349 D50 2.79710 -0.00003 0.00000 -0.00848 -0.00866 2.78844 D51 1.31221 -0.00016 0.00000 0.02555 0.02540 1.33761 D52 2.96224 -0.00060 0.00000 -0.02181 -0.02190 2.94034 D53 0.01162 0.00023 0.00000 0.01068 0.01069 0.02232 D54 -0.57852 -0.00057 0.00000 -0.05864 -0.05847 -0.63699 D55 2.75405 0.00026 0.00000 -0.02616 -0.02588 2.72818 D56 0.93884 -0.00111 0.00000 -0.01736 -0.01777 0.92107 D57 -2.01178 -0.00028 0.00000 0.01513 0.01483 -1.99695 D58 0.82323 -0.00070 0.00000 -0.02495 -0.02530 0.79793 D59 -2.12739 0.00013 0.00000 0.00754 0.00729 -2.12009 D60 2.66497 0.00037 0.00000 0.03653 0.03630 2.70127 D61 -1.62080 0.00031 0.00000 0.04220 0.04199 -1.57881 D62 0.47393 0.00038 0.00000 0.04050 0.04024 0.51418 D63 -0.86287 0.00023 0.00000 -0.00031 -0.00043 -0.86329 D64 1.13455 0.00017 0.00000 0.00536 0.00526 1.13981 D65 -3.05391 0.00023 0.00000 0.00366 0.00352 -3.05039 D66 1.06256 -0.00032 0.00000 -0.00993 -0.00973 1.05283 D67 3.05998 -0.00038 0.00000 -0.00426 -0.00404 3.05593 D68 -1.12848 -0.00032 0.00000 -0.00596 -0.00579 -1.13427 D69 0.74987 0.00032 0.00000 -0.01635 -0.01625 0.73362 D70 2.74728 0.00026 0.00000 -0.01068 -0.01057 2.73672 D71 -1.44117 0.00032 0.00000 -0.01238 -0.01231 -1.45348 D72 1.33981 0.00029 0.00000 0.01230 0.01204 1.35185 D73 -0.66986 0.00099 0.00000 -0.00584 -0.00553 -0.67540 D74 -2.89070 -0.00018 0.00000 0.00734 0.00662 -2.88409 D75 -0.80488 0.00000 0.00000 0.00763 0.00757 -0.79731 D76 -2.81455 0.00071 0.00000 -0.01052 -0.01000 -2.82455 D77 1.24779 -0.00047 0.00000 0.00267 0.00215 1.24994 D78 -2.81874 -0.00037 0.00000 -0.00264 -0.00246 -2.82120 D79 1.45477 0.00034 0.00000 -0.02079 -0.02003 1.43475 D80 -0.76607 -0.00083 0.00000 -0.00760 -0.00788 -0.77394 D81 0.28304 -0.00024 0.00000 0.01302 0.01253 0.29556 D82 2.30248 -0.00081 0.00000 -0.00332 -0.00345 2.29903 D83 0.23109 0.00015 0.00000 -0.00343 -0.00345 0.22764 D84 2.35931 0.00003 0.00000 -0.00319 -0.00316 2.35615 D85 -1.86070 -0.00005 0.00000 -0.00273 -0.00268 -1.86337 D86 -1.95792 0.00055 0.00000 -0.00043 -0.00047 -1.95839 D87 0.17031 0.00043 0.00000 -0.00019 -0.00018 0.17012 D88 2.23348 0.00036 0.00000 0.00026 0.00030 2.23379 D89 2.29458 0.00035 0.00000 -0.00299 -0.00304 2.29154 D90 -1.86038 0.00023 0.00000 -0.00274 -0.00275 -1.86313 D91 0.20280 0.00015 0.00000 -0.00229 -0.00226 0.20053 D92 2.18630 0.00037 0.00000 0.01432 0.01455 2.20085 D93 1.69843 0.00042 0.00000 0.01635 0.01634 1.71476 D94 0.33083 -0.00013 0.00000 -0.01679 -0.01679 0.31404 D95 2.88758 -0.00038 0.00000 -0.04653 -0.04608 2.84150 D96 3.11452 0.00017 0.00000 0.05726 0.05677 -3.11190 D97 -0.61192 -0.00008 0.00000 0.02752 0.02748 -0.58444 D98 2.81176 -0.00067 0.00000 -0.06015 -0.05975 2.75201 D99 2.61217 -0.00060 0.00000 -0.06612 -0.06593 2.54624 D100 2.54369 -0.00059 0.00000 0.01515 0.01507 2.55876 D101 2.23164 -0.00023 0.00000 0.01768 0.01757 2.24921 D102 -1.35361 -0.00025 0.00000 -0.02849 -0.02862 -1.38223 D103 -1.64205 -0.00030 0.00000 -0.03655 -0.03681 -1.67886 D104 -1.62697 -0.00003 0.00000 -0.02834 -0.02853 -1.65550 D105 -1.91541 -0.00008 0.00000 -0.03640 -0.03672 -1.95213 D106 2.51551 -0.00021 0.00000 -0.03471 -0.03452 2.48099 D107 2.18272 -0.00023 0.00000 -0.04610 -0.04634 2.13639 Item Value Threshold Converged? Maximum Force 0.006666 0.000450 NO RMS Force 0.000816 0.000300 NO Maximum Displacement 0.191416 0.001800 NO RMS Displacement 0.030004 0.001200 NO Predicted change in Energy=-1.359151D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.214749 1.215223 -1.066940 2 8 0 0.701337 5.606715 -0.935093 3 6 0 0.909361 4.436927 -0.873355 4 6 0 0.456227 2.176278 -0.868735 5 8 0 0.006532 3.464533 -1.256982 6 6 0 4.151520 3.856254 -1.281075 7 6 0 3.448108 4.291954 0.010734 8 6 0 4.124753 1.669306 -0.357912 9 6 0 4.442844 2.502468 -1.394477 10 1 0 4.512062 4.592114 -1.972855 11 1 0 4.716160 2.100455 -2.350048 12 1 0 4.174542 0.606786 -0.514654 13 1 0 3.361739 5.365681 0.068938 14 6 0 4.254545 2.128070 1.086105 15 1 0 3.585326 1.569993 1.726340 16 1 0 5.261222 1.864474 1.399757 17 6 0 4.047053 3.659097 1.269412 18 1 0 3.402166 3.853540 2.116669 19 1 0 5.000309 4.132564 1.469395 20 6 0 2.135059 3.684790 -0.460684 21 1 0 2.681951 3.657058 -1.649706 22 6 0 1.769087 2.360995 -0.206735 23 1 0 1.912713 1.846363 0.705530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.487962 0.000000 3 C 3.417671 1.189744 0.000000 4 C 1.188747 3.439823 2.305621 0.000000 5 O 2.268144 2.274931 1.381239 1.418649 0.000000 6 C 5.107367 3.884274 3.318887 4.080139 4.163527 7 C 4.903486 3.188720 2.692186 3.768409 3.759811 8 C 4.420428 5.249391 4.273658 3.738454 4.581584 9 C 4.843289 4.883264 4.061921 4.034342 4.541513 10 H 5.879355 4.077744 3.769939 4.848210 4.699332 11 H 5.171447 5.514958 4.704406 4.510772 5.023554 12 H 4.465545 6.102394 5.045796 4.051486 5.107845 13 H 5.595336 2.853754 2.786513 4.415147 4.077970 14 C 5.044153 5.367634 4.512267 4.272112 5.032078 15 H 4.729571 5.629897 4.705158 4.110140 5.029638 16 H 6.040892 6.344166 5.542856 5.322711 6.101658 17 C 5.440038 4.454983 3.878348 4.434462 4.769312 18 H 5.493465 4.436368 3.936327 4.517123 4.802415 19 H 6.491587 5.141580 4.724084 5.471982 5.728631 20 C 3.462356 2.444263 1.496109 2.293598 2.283251 21 H 3.833150 2.869612 2.086382 2.785044 2.710935 22 C 2.447111 3.493608 2.343716 1.481879 2.329682 23 H 2.840085 4.277771 3.195406 2.169909 3.178594 6 7 8 9 10 6 C 0.000000 7 C 1.534077 0.000000 8 C 2.373960 2.733502 0.000000 9 C 1.389412 2.483220 1.367409 0.000000 10 H 1.072400 2.270841 3.361675 2.169317 0.000000 11 H 2.131748 3.461779 2.122323 1.072115 2.528299 12 H 3.338708 3.792651 1.075172 2.107055 4.257125 13 H 2.173628 1.078766 3.798366 3.392398 2.467908 14 C 2.932707 2.547382 1.520689 2.515734 3.936377 15 H 3.819961 3.220435 2.155215 3.368136 4.865809 16 H 3.519302 3.333081 2.102155 2.980692 4.401793 17 C 2.560228 1.530854 2.571671 2.930998 3.405738 18 H 3.479397 2.151577 3.378841 3.903403 4.301346 19 H 2.891691 2.135984 3.189560 3.342117 3.506945 20 C 2.183702 1.521506 2.834011 2.756034 2.959737 21 H 1.528137 1.935756 2.775170 2.121076 2.080400 22 C 3.010978 2.568075 2.459766 2.929116 3.952339 23 H 3.605346 2.970034 2.460768 3.352920 4.633521 11 12 13 14 15 11 H 0.000000 12 H 2.427564 0.000000 13 H 4.283416 4.862953 0.000000 14 C 3.467131 2.209782 3.509110 0.000000 15 H 4.263462 2.509382 4.147797 1.081298 0.000000 16 H 3.796554 2.535276 4.199710 1.086858 1.732629 17 C 3.997194 3.537760 2.196184 1.555858 2.187767 18 H 4.975083 4.249922 2.545862 2.183084 2.323895 19 H 4.335707 4.129098 2.483299 2.172802 2.938531 20 C 3.569579 3.692765 2.147239 3.050926 3.370269 21 H 2.655465 3.580549 2.516991 3.506496 4.070579 22 C 3.653342 2.993038 3.411843 2.811261 2.767885 23 H 4.154568 2.853291 3.858825 2.389221 1.978906 16 17 18 19 20 16 H 0.000000 17 C 2.170683 0.000000 18 H 2.815392 1.082373 0.000000 19 H 2.284110 1.082988 1.746676 0.000000 20 C 4.067885 2.578684 2.876941 3.483585 0.000000 21 H 4.377810 3.222539 3.839649 3.915314 1.309058 22 C 3.875868 3.008854 3.208247 4.048292 1.396732 23 H 3.419765 2.856462 2.870287 3.917073 2.188449 21 22 23 21 H 0.000000 22 C 2.143656 0.000000 23 H 3.068792 1.057215 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.416552 2.205778 -0.029822 2 8 0 -1.961467 -2.258327 -0.110225 3 6 0 -1.624028 -1.118610 -0.058555 4 6 0 -1.820643 1.178495 -0.081793 5 8 0 -2.491508 -0.056880 0.108868 6 6 0 1.421386 -0.913681 1.244698 7 6 0 1.060912 -1.246670 -0.208770 8 6 0 1.878245 1.276778 0.451695 9 6 0 1.809157 0.396656 1.495926 10 1 0 1.498229 -1.696425 1.973704 11 1 0 1.848092 0.750016 2.507387 12 1 0 1.992987 2.324279 0.665168 13 1 0 0.882831 -2.302752 -0.338053 14 6 0 2.353499 0.829378 -0.921791 15 1 0 1.949009 1.469468 -1.693722 16 1 0 3.429378 0.982782 -0.936328 17 6 0 2.046709 -0.665383 -1.225542 18 1 0 1.644419 -0.772364 -2.224666 19 1 0 2.963508 -1.240040 -1.179601 20 6 0 -0.260736 -0.502953 -0.085836 21 1 0 -0.063828 -0.555998 1.207240 22 6 0 -0.402598 0.857537 -0.368329 23 1 0 0.040171 1.367172 -1.181919 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2922791 0.7183054 0.5682696 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 804.7158738873 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 4.06D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\final project\Dielsalder_react_prod_ENDO_Qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 0.004446 0.003925 0.000368 Ang= 0.68 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.532668893 A.U. after 14 cycles NFock= 14 Conv=0.55D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.001617827 -0.000617374 0.000984515 2 8 -0.000122741 0.000839055 -0.000315964 3 6 -0.000416232 -0.000367077 -0.000551097 4 6 0.003125609 -0.000540364 -0.001600167 5 8 -0.000392004 0.001229792 -0.000773672 6 6 -0.000459702 0.000321482 0.001881581 7 6 -0.001217347 0.000711481 0.001276890 8 6 -0.005478697 -0.002035946 0.002243695 9 6 0.004044445 0.000448057 -0.001704668 10 1 -0.001518663 -0.000102216 -0.000969131 11 1 -0.000169779 0.000197459 -0.000384231 12 1 -0.001436315 0.001120849 0.000529334 13 1 0.001263133 0.001045448 0.002323344 14 6 0.000263149 0.000387013 -0.000542661 15 1 -0.000143212 -0.000466739 -0.000483421 16 1 -0.000070847 0.000077718 0.000409232 17 6 0.000251902 0.000140144 -0.001299849 18 1 0.000238924 -0.000169386 0.000407704 19 1 -0.000160465 0.000534105 -0.000236806 20 6 -0.001053408 0.002801225 0.001898060 21 1 0.001840927 -0.002040396 -0.005570001 22 6 -0.001573817 0.000984306 0.001224624 23 1 0.004802970 -0.004498637 0.001252689 ------------------------------------------------------------------- Cartesian Forces: Max 0.005570001 RMS 0.001728234 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003434439 RMS 0.000615871 Search for a saddle point. Step number 96 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 95 96 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02025 -0.00088 0.00598 0.00757 0.01211 Eigenvalues --- 0.01377 0.01603 0.01824 0.01932 0.02305 Eigenvalues --- 0.02449 0.02709 0.02861 0.03248 0.03444 Eigenvalues --- 0.03582 0.03967 0.03991 0.04218 0.04383 Eigenvalues --- 0.04445 0.04501 0.05065 0.06047 0.06828 Eigenvalues --- 0.06844 0.07792 0.08079 0.08311 0.09307 Eigenvalues --- 0.11268 0.12042 0.12338 0.12717 0.13916 Eigenvalues --- 0.14072 0.15793 0.16982 0.17516 0.19236 Eigenvalues --- 0.22693 0.23142 0.23785 0.25392 0.26135 Eigenvalues --- 0.26715 0.27621 0.28566 0.29251 0.29610 Eigenvalues --- 0.29838 0.30200 0.30715 0.31183 0.34084 Eigenvalues --- 0.35342 0.35630 0.35803 0.36540 0.45869 Eigenvalues --- 0.56214 0.85655 0.870991000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R17 D40 D39 D38 R27 1 0.22333 -0.22267 -0.22017 -0.21395 0.19657 R21 R18 A14 D51 D28 1 -0.18832 0.16937 -0.16365 0.15913 -0.14597 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00021 -0.00830 -0.00053 -0.02025 2 R2 0.00020 -0.00116 -0.00224 -0.00088 3 R3 -0.01915 -0.02312 -0.00029 0.00598 4 R4 0.00182 0.00694 -0.00054 0.00757 5 R5 -0.01258 0.00057 -0.00030 0.01211 6 R6 0.01151 0.00386 -0.00046 0.01377 7 R7 0.00110 0.02338 0.00066 0.01603 8 R8 -0.02513 0.04274 -0.00047 0.01824 9 R9 0.00015 0.00016 -0.00088 0.01932 10 R10 -0.02743 -0.00326 0.00006 0.02305 11 R11 0.00533 -0.02490 0.00088 0.02449 12 R12 -0.06770 0.00675 0.00078 0.02709 13 R13 -0.23373 -0.12536 0.00114 0.02861 14 R14 -0.02232 -0.08782 0.00167 0.03248 15 R15 0.00297 -0.00739 0.00171 0.03444 16 R16 -0.03944 0.02031 -0.00066 0.03582 17 R17 -0.23784 0.22333 -0.00042 0.03967 18 R18 -0.15633 0.16937 0.00014 0.03991 19 R19 0.00015 0.00080 0.00016 0.04218 20 R20 -0.22557 0.09036 -0.00031 0.04383 21 R21 -0.16577 -0.18832 0.00046 0.04445 22 R22 0.00027 0.00282 0.00100 0.04501 23 R23 0.00023 -0.00159 0.00068 0.05065 24 R24 -0.04713 0.00270 0.00066 0.06047 25 R25 0.00026 0.00066 -0.00047 0.06828 26 R26 0.00026 0.00175 0.00043 0.06844 27 R27 0.01844 0.19657 0.00059 0.07792 28 R28 0.07331 -0.09141 -0.00006 0.08079 29 R29 -0.01151 -0.00258 0.00146 0.08311 30 A1 -0.00601 0.00793 0.00055 0.09307 31 A2 -0.00551 -0.01765 -0.00107 0.11268 32 A3 0.01156 0.01046 0.00020 0.12042 33 A4 -0.01401 0.01484 -0.00028 0.12338 34 A5 -0.01363 0.00880 -0.00003 0.12717 35 A6 0.02768 -0.02233 0.00100 0.13916 36 A7 -0.00138 -0.00330 0.00305 0.14072 37 A8 -0.00609 -0.01339 0.00222 0.15793 38 A9 0.00558 -0.00771 -0.00001 0.16982 39 A10 0.00028 -0.00080 0.00108 0.17516 40 A11 -0.00924 -0.02728 0.00121 0.19236 41 A12 -0.01041 0.03369 -0.00074 0.22693 42 A13 0.12454 -0.07079 0.00044 0.23142 43 A14 0.07346 -0.16365 -0.00058 0.23785 44 A15 -0.01649 0.01035 0.00071 0.25392 45 A16 0.05817 -0.01247 -0.00201 0.26135 46 A17 -0.12090 0.05060 0.00008 0.26715 47 A18 -0.03309 0.05093 0.00095 0.27621 48 A19 -0.00841 0.01830 -0.00265 0.28566 49 A20 0.05520 0.04422 0.00089 0.29251 50 A21 0.13558 -0.08945 0.00005 0.29610 51 A22 0.14555 -0.09428 -0.00011 0.29838 52 A23 -0.04882 -0.00668 0.00019 0.30200 53 A24 -0.04238 -0.01694 -0.00021 0.30715 54 A25 -0.08872 -0.01830 -0.00013 0.31183 55 A26 -0.12092 0.01431 -0.00070 0.34084 56 A27 -0.03008 0.01775 -0.00152 0.35342 57 A28 0.01289 -0.02072 0.00047 0.35630 58 A29 0.01792 0.00025 -0.00186 0.35803 59 A30 0.02696 -0.00925 0.00205 0.36540 60 A31 -0.00684 0.01130 -0.00031 0.45869 61 A32 -0.03328 0.01006 0.00209 0.56214 62 A33 -0.00504 -0.00048 -0.00030 0.85655 63 A34 -0.00262 -0.00687 0.00182 0.87099 64 A35 0.02265 -0.00461 0.000001000.00000 65 A36 0.00688 -0.01225 0.000001000.00000 66 A37 -0.01847 0.01447 0.000001000.00000 67 A38 0.01449 -0.00403 0.000001000.00000 68 A39 -0.00015 0.00355 0.000001000.00000 69 A40 -0.00376 0.00114 0.000001000.00000 70 A41 0.00109 -0.00271 0.000001000.00000 71 A42 0.07429 0.00188 0.000001000.00000 72 A43 -0.07132 -0.01286 0.000001000.00000 73 A44 -0.00307 -0.00418 0.000001000.00000 74 A45 -0.10064 -0.13011 0.000001000.00000 75 A46 -0.01976 0.03246 0.000001000.00000 76 A47 -0.07439 -0.01704 0.000001000.00000 77 A48 -0.00731 0.05773 0.000001000.00000 78 A49 0.04196 0.03461 0.000001000.00000 79 A50 0.05672 0.05976 0.000001000.00000 80 A51 -0.12954 -0.06762 0.000001000.00000 81 A52 -0.03672 0.02948 0.000001000.00000 82 A53 0.08533 0.02389 0.000001000.00000 83 A54 0.01347 -0.01777 0.000001000.00000 84 A55 0.03180 -0.01681 0.000001000.00000 85 A56 0.04861 0.05337 0.000001000.00000 86 A57 -0.06029 -0.09501 0.000001000.00000 87 A58 -0.04790 0.03595 0.000001000.00000 88 A59 -0.03895 0.04994 0.000001000.00000 89 D1 0.00560 -0.04324 0.000001000.00000 90 D2 0.00475 -0.05870 0.000001000.00000 91 D3 -0.18524 -0.09227 0.000001000.00000 92 D4 -0.01472 0.07885 0.000001000.00000 93 D5 -0.00740 0.02113 0.000001000.00000 94 D6 -0.18429 -0.07444 0.000001000.00000 95 D7 -0.01376 0.09669 0.000001000.00000 96 D8 -0.00645 0.03896 0.000001000.00000 97 D9 0.00385 0.08857 0.000001000.00000 98 D10 0.00287 0.05117 0.000001000.00000 99 D11 0.12948 -0.03020 0.000001000.00000 100 D12 -0.00320 -0.07251 0.000001000.00000 101 D13 0.05709 0.02249 0.000001000.00000 102 D14 0.13078 0.01346 0.000001000.00000 103 D15 -0.00190 -0.02885 0.000001000.00000 104 D16 0.05839 0.06616 0.000001000.00000 105 D17 -0.02658 -0.04543 0.000001000.00000 106 D18 0.01340 -0.06481 0.000001000.00000 107 D19 0.08894 -0.09461 0.000001000.00000 108 D20 0.06050 -0.13258 0.000001000.00000 109 D21 -0.02486 0.11409 0.000001000.00000 110 D22 0.01512 0.09471 0.000001000.00000 111 D23 0.09066 0.06491 0.000001000.00000 112 D24 0.06223 0.02694 0.000001000.00000 113 D25 -0.01551 0.03294 0.000001000.00000 114 D26 -0.00958 0.01931 0.000001000.00000 115 D27 -0.01682 -0.13233 0.000001000.00000 116 D28 -0.01089 -0.14597 0.000001000.00000 117 D29 -0.03199 0.00128 0.000001000.00000 118 D30 -0.02373 -0.00494 0.000001000.00000 119 D31 -0.02305 -0.00744 0.000001000.00000 120 D32 0.00506 0.00035 0.000001000.00000 121 D33 0.01332 -0.00588 0.000001000.00000 122 D34 0.01401 -0.00838 0.000001000.00000 123 D35 0.04899 -0.03847 0.000001000.00000 124 D36 0.05725 -0.04469 0.000001000.00000 125 D37 0.05793 -0.04720 0.000001000.00000 126 D38 0.07100 -0.21395 0.000001000.00000 127 D39 0.07926 -0.22017 0.000001000.00000 128 D40 0.07994 -0.22267 0.000001000.00000 129 D41 0.13142 0.13343 0.000001000.00000 130 D42 -0.03179 0.02234 0.000001000.00000 131 D43 -0.07752 0.01080 0.000001000.00000 132 D44 0.18302 0.07270 0.000001000.00000 133 D45 0.01981 -0.03839 0.000001000.00000 134 D46 -0.02593 -0.04994 0.000001000.00000 135 D47 0.10760 0.12014 0.000001000.00000 136 D48 -0.05562 0.00905 0.000001000.00000 137 D49 -0.10135 -0.00250 0.000001000.00000 138 D50 -0.01901 -0.02035 0.000001000.00000 139 D51 -0.11750 0.15913 0.000001000.00000 140 D52 0.00779 -0.06448 0.000001000.00000 141 D53 0.00254 -0.04801 0.000001000.00000 142 D54 -0.00981 0.07891 0.000001000.00000 143 D55 -0.01507 0.09538 0.000001000.00000 144 D56 -0.02715 0.00770 0.000001000.00000 145 D57 -0.03241 0.02417 0.000001000.00000 146 D58 -0.05862 0.06862 0.000001000.00000 147 D59 -0.06387 0.08509 0.000001000.00000 148 D60 -0.00784 -0.14545 0.000001000.00000 149 D61 -0.00420 -0.14438 0.000001000.00000 150 D62 -0.00023 -0.13665 0.000001000.00000 151 D63 -0.01640 -0.00086 0.000001000.00000 152 D64 -0.01275 0.00022 0.000001000.00000 153 D65 -0.00879 0.00795 0.000001000.00000 154 D66 -0.11213 -0.02938 0.000001000.00000 155 D67 -0.10849 -0.02830 0.000001000.00000 156 D68 -0.10452 -0.02058 0.000001000.00000 157 D69 -0.11081 -0.03436 0.000001000.00000 158 D70 -0.10716 -0.03328 0.000001000.00000 159 D71 -0.10320 -0.02556 0.000001000.00000 160 D72 -0.09514 -0.09468 0.000001000.00000 161 D73 0.03097 -0.07810 0.000001000.00000 162 D74 0.03607 -0.10466 0.000001000.00000 163 D75 -0.13661 -0.06597 0.000001000.00000 164 D76 -0.01051 -0.04939 0.000001000.00000 165 D77 -0.00541 -0.07595 0.000001000.00000 166 D78 -0.04832 -0.05053 0.000001000.00000 167 D79 0.07779 -0.03394 0.000001000.00000 168 D80 0.08289 -0.06050 0.000001000.00000 169 D81 0.06273 -0.13458 0.000001000.00000 170 D82 0.04968 -0.06206 0.000001000.00000 171 D83 0.03251 0.09257 0.000001000.00000 172 D84 0.01363 0.10506 0.000001000.00000 173 D85 0.01257 0.10458 0.000001000.00000 174 D86 0.02430 0.10264 0.000001000.00000 175 D87 0.00542 0.11513 0.000001000.00000 176 D88 0.00437 0.11465 0.000001000.00000 177 D89 0.01840 0.10995 0.000001000.00000 178 D90 -0.00048 0.12244 0.000001000.00000 179 D91 -0.00154 0.12197 0.000001000.00000 180 D92 0.06796 -0.00780 0.000001000.00000 181 D93 0.08772 -0.01377 0.000001000.00000 182 D94 0.00034 -0.00686 0.000001000.00000 183 D95 -0.15218 -0.07901 0.000001000.00000 184 D96 0.19088 0.09624 0.000001000.00000 185 D97 0.03835 0.02409 0.000001000.00000 186 D98 -0.17271 -0.05814 0.000001000.00000 187 D99 -0.18230 -0.04550 0.000001000.00000 188 D100 0.08697 0.03613 0.000001000.00000 189 D101 0.10325 0.01701 0.000001000.00000 190 D102 -0.03991 -0.03221 0.000001000.00000 191 D103 -0.04897 -0.01806 0.000001000.00000 192 D104 -0.02224 -0.03923 0.000001000.00000 193 D105 -0.03130 -0.02508 0.000001000.00000 194 D106 -0.10829 -0.08002 0.000001000.00000 195 D107 -0.12922 -0.06488 0.000001000.00000 RFO step: Lambda0=1.409708812D-05 Lambda=-3.02524993D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.404 Iteration 1 RMS(Cart)= 0.03228169 RMS(Int)= 0.00071281 Iteration 2 RMS(Cart)= 0.00059956 RMS(Int)= 0.00028291 Iteration 3 RMS(Cart)= 0.00000041 RMS(Int)= 0.00028291 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.24641 0.00125 0.00000 -0.00048 -0.00048 2.24593 R2 2.24829 0.00086 0.00000 0.00045 0.00045 2.24874 R3 2.61016 0.00002 0.00000 0.00816 0.00823 2.61839 R4 2.82724 0.00069 0.00000 -0.01087 -0.01081 2.81643 R5 2.68086 0.00169 0.00000 -0.00857 -0.00871 2.67214 R6 2.80035 -0.00024 0.00000 0.01458 0.01443 2.81478 R7 2.89899 -0.00070 0.00000 0.00461 0.00452 2.90350 R8 2.62561 0.00093 0.00000 0.00103 0.00085 2.62646 R9 2.02654 0.00004 0.00000 0.00032 0.00032 2.02686 R10 2.03857 -0.00014 0.00000 -0.00049 -0.00029 2.03829 R11 2.89289 -0.00058 0.00000 -0.00223 -0.00222 2.89068 R12 2.87523 -0.00010 0.00000 0.00768 0.00855 2.88378 R13 3.65805 0.00149 0.00000 -0.01953 -0.01954 3.63851 R14 2.58403 0.00274 0.00000 0.00629 0.00622 2.59025 R15 2.03178 -0.00048 0.00000 0.00090 0.00074 2.03252 R16 2.87369 -0.00053 0.00000 0.00868 0.00872 2.88241 R17 4.64828 -0.00084 0.00000 -0.17726 -0.17760 4.47068 R18 4.65018 -0.00136 0.00000 -0.12240 -0.12215 4.52803 R19 2.02600 0.00023 0.00000 0.00040 0.00040 2.02640 R20 5.39194 -0.00190 0.00000 -0.14770 -0.14758 5.24436 R21 4.75642 0.00178 0.00000 -0.01012 -0.01052 4.74591 R22 2.04336 0.00004 0.00000 0.00005 0.00005 2.04341 R23 2.05386 0.00003 0.00000 -0.00128 -0.00128 2.05258 R24 2.94015 0.00073 0.00000 0.00236 0.00240 2.94255 R25 2.04539 0.00015 0.00000 0.00020 0.00020 2.04559 R26 2.04655 0.00005 0.00000 -0.00002 -0.00002 2.04653 R27 2.47376 0.00273 0.00000 0.06541 0.06544 2.53920 R28 2.63944 0.00196 0.00000 -0.00579 -0.00544 2.63401 R29 1.99785 0.00343 0.00000 0.01618 0.01579 2.01363 A1 2.16940 0.00008 0.00000 -0.00467 -0.00474 2.16466 A2 2.28082 0.00022 0.00000 0.00670 0.00666 2.28748 A3 1.83194 -0.00030 0.00000 -0.00216 -0.00206 1.82988 A4 2.10552 -0.00048 0.00000 0.00551 0.00560 2.11111 A5 2.31220 0.00023 0.00000 -0.00590 -0.00581 2.30639 A6 1.86492 0.00025 0.00000 0.00037 0.00019 1.86511 A7 1.93487 0.00020 0.00000 0.00131 0.00135 1.93623 A8 2.02818 0.00057 0.00000 -0.00171 -0.00194 2.02624 A9 2.09725 -0.00019 0.00000 -0.00126 -0.00123 2.09603 A10 2.14771 -0.00034 0.00000 0.00006 0.00003 2.14775 A11 1.94425 0.00010 0.00000 0.00174 0.00164 1.94589 A12 1.97746 0.00016 0.00000 0.00171 0.00172 1.97919 A13 1.59226 -0.00003 0.00000 -0.00889 -0.00880 1.58346 A14 0.88411 -0.00067 0.00000 -0.03543 -0.03524 0.84886 A15 1.98060 -0.00031 0.00000 -0.00517 -0.00528 1.97533 A16 1.92284 0.00029 0.00000 0.00729 0.00728 1.93012 A17 2.01244 -0.00013 0.00000 0.00336 0.00353 2.01596 A18 2.38115 0.00001 0.00000 0.00271 0.00229 2.38344 A19 2.07242 -0.00007 0.00000 -0.00008 -0.00017 2.07224 A20 2.11316 -0.00031 0.00000 -0.01169 -0.01236 2.10080 A21 1.66899 0.00017 0.00000 0.02466 0.02490 1.69388 A22 2.08618 0.00099 0.00000 0.03924 0.03969 2.12587 A23 2.01818 0.00026 0.00000 -0.00344 -0.00346 2.01472 A24 1.90837 0.00019 0.00000 -0.01915 -0.01925 1.88912 A25 1.50930 -0.00012 0.00000 0.02851 0.02875 1.53806 A26 1.20751 -0.00058 0.00000 0.01272 0.01263 1.22014 A27 2.07491 -0.00077 0.00000 -0.01134 -0.01165 2.06325 A28 2.08467 0.00007 0.00000 0.00109 0.00096 2.08563 A29 2.10189 0.00062 0.00000 0.00346 0.00336 2.10525 A30 1.93234 -0.00056 0.00000 -0.00106 -0.00101 1.93133 A31 1.85451 0.00033 0.00000 0.00401 0.00409 1.85861 A32 1.97944 0.00006 0.00000 -0.00405 -0.00430 1.97513 A33 1.85167 -0.00001 0.00000 0.00120 0.00116 1.85283 A34 1.93433 0.00043 0.00000 -0.00097 -0.00089 1.93344 A35 1.90518 -0.00026 0.00000 0.00151 0.00158 1.90675 A36 1.94133 0.00039 0.00000 -0.00545 -0.00568 1.93564 A37 1.91371 0.00025 0.00000 0.00518 0.00527 1.91897 A38 1.89175 -0.00054 0.00000 -0.00279 -0.00273 1.88902 A39 1.92672 -0.00038 0.00000 0.00068 0.00083 1.92755 A40 1.91195 0.00027 0.00000 0.00304 0.00303 1.91498 A41 1.87690 0.00000 0.00000 -0.00056 -0.00059 1.87631 A42 2.20416 0.00021 0.00000 0.02599 0.02535 2.22951 A43 1.67335 -0.00004 0.00000 -0.00680 -0.00635 1.66700 A44 1.88806 0.00039 0.00000 0.01017 0.00979 1.89785 A45 1.50008 -0.00006 0.00000 -0.03392 -0.03360 1.46648 A46 2.15077 -0.00061 0.00000 -0.02016 -0.02077 2.13000 A47 3.56141 0.00035 0.00000 0.00336 0.00344 3.56485 A48 1.87875 0.00023 0.00000 -0.00825 -0.00895 1.86980 A49 0.90114 -0.00057 0.00000 0.00708 0.00684 0.90798 A50 1.02189 -0.00053 0.00000 0.01013 0.01011 1.03200 A51 2.47501 -0.00015 0.00000 -0.05406 -0.05371 2.42130 A52 1.84321 -0.00053 0.00000 -0.00766 -0.00736 1.83585 A53 2.03215 0.00060 0.00000 0.01018 0.01060 2.04275 A54 1.57521 0.00039 0.00000 0.03542 0.03555 1.61076 A55 1.35518 -0.00069 0.00000 0.01795 0.01779 1.37296 A56 3.87536 0.00007 0.00000 0.00252 0.00324 3.87860 A57 3.76057 -0.00071 0.00000 0.01177 0.01194 3.77251 A58 1.35332 -0.00017 0.00000 -0.03568 -0.03588 1.31745 A59 1.52093 -0.00003 0.00000 -0.03318 -0.03318 1.48775 D1 -2.97931 -0.00002 0.00000 -0.01714 -0.01751 -2.99682 D2 0.20623 -0.00001 0.00000 -0.01475 -0.01479 0.19144 D3 0.01395 0.00016 0.00000 -0.04223 -0.04278 -0.02883 D4 -1.54429 0.00025 0.00000 0.00253 0.00228 -1.54201 D5 2.86014 0.00003 0.00000 0.01078 0.01124 2.87138 D6 3.10766 0.00015 0.00000 -0.04526 -0.04620 3.06146 D7 1.54941 0.00024 0.00000 -0.00050 -0.00114 1.54828 D8 -0.32934 0.00002 0.00000 0.00775 0.00782 -0.32152 D9 3.08997 -0.00029 0.00000 0.01387 0.01367 3.10364 D10 -0.02009 0.00002 0.00000 0.01437 0.01446 -0.00563 D11 1.04772 0.00064 0.00000 -0.01633 -0.01678 1.03094 D12 2.98947 0.00046 0.00000 -0.00672 -0.00650 2.98298 D13 -0.77110 0.00116 0.00000 -0.01849 -0.01843 -0.78953 D14 -2.13067 0.00027 0.00000 -0.01659 -0.01738 -2.14805 D15 -0.18892 0.00008 0.00000 -0.00699 -0.00709 -0.19601 D16 2.33370 0.00079 0.00000 -0.01876 -0.01903 2.31467 D17 3.02697 -0.00054 0.00000 -0.00302 -0.00317 3.02380 D18 0.76857 -0.00034 0.00000 0.00115 0.00124 0.76981 D19 -1.29688 -0.00022 0.00000 0.00141 0.00126 -1.29563 D20 -1.53241 -0.00034 0.00000 -0.00667 -0.00703 -1.53944 D21 0.03253 -0.00078 0.00000 0.01816 0.01808 0.05061 D22 -2.22586 -0.00058 0.00000 0.02233 0.02248 -2.20338 D23 1.99187 -0.00046 0.00000 0.02258 0.02250 2.01437 D24 1.75634 -0.00058 0.00000 0.01451 0.01421 1.77056 D25 -0.02964 0.00029 0.00000 0.03357 0.03344 0.00380 D26 2.89062 -0.00004 0.00000 -0.00010 -0.00009 2.89053 D27 2.96011 0.00055 0.00000 0.01159 0.01138 2.97149 D28 -0.40281 0.00023 0.00000 -0.02208 -0.02216 -0.42497 D29 -0.82157 0.00014 0.00000 -0.00568 -0.00572 -0.82729 D30 -2.95762 0.00019 0.00000 -0.00646 -0.00656 -2.96418 D31 1.28139 0.00036 0.00000 -0.00708 -0.00721 1.27419 D32 -3.06133 0.00013 0.00000 -0.00505 -0.00485 -3.06619 D33 1.08580 0.00019 0.00000 -0.00583 -0.00569 1.08010 D34 -0.95837 0.00036 0.00000 -0.00645 -0.00634 -0.96471 D35 0.98075 0.00012 0.00000 -0.01381 -0.01364 0.96711 D36 -1.15530 0.00017 0.00000 -0.01459 -0.01448 -1.16978 D37 3.08372 0.00034 0.00000 -0.01521 -0.01513 3.06859 D38 0.16833 -0.00069 0.00000 -0.05627 -0.05620 0.11213 D39 -1.96773 -0.00064 0.00000 -0.05704 -0.05704 -2.02477 D40 2.27129 -0.00047 0.00000 -0.05766 -0.05769 2.21360 D41 -1.91701 0.00030 0.00000 0.04052 0.04100 -1.87601 D42 -0.27083 0.00020 0.00000 0.00688 0.00673 -0.26410 D43 1.56159 0.00027 0.00000 -0.02631 -0.02567 1.53592 D44 0.06164 0.00045 0.00000 0.04009 0.04045 0.10209 D45 1.70783 0.00035 0.00000 0.00644 0.00617 1.71400 D46 -2.74294 0.00042 0.00000 -0.02674 -0.02622 -2.76916 D47 2.33109 0.00018 0.00000 0.04249 0.04289 2.37398 D48 -2.30590 0.00007 0.00000 0.00885 0.00861 -2.29730 D49 -0.47349 0.00015 0.00000 -0.02433 -0.02379 -0.49727 D50 2.78844 0.00006 0.00000 -0.00165 -0.00206 2.78639 D51 1.33761 0.00058 0.00000 0.03897 0.03894 1.37655 D52 2.94034 0.00006 0.00000 -0.01948 -0.01930 2.92104 D53 0.02232 0.00046 0.00000 0.01487 0.01497 0.03729 D54 -0.63699 -0.00019 0.00000 -0.05980 -0.05951 -0.69650 D55 2.72818 0.00021 0.00000 -0.02545 -0.02524 2.70294 D56 0.92107 -0.00025 0.00000 -0.01264 -0.01251 0.90856 D57 -1.99695 0.00015 0.00000 0.02171 0.02176 -1.97518 D58 0.79793 -0.00054 0.00000 -0.02858 -0.02896 0.76896 D59 -2.12009 -0.00014 0.00000 0.00577 0.00531 -2.11479 D60 2.70127 0.00042 0.00000 0.04688 0.04676 2.74803 D61 -1.57881 0.00031 0.00000 0.04998 0.04989 -1.52892 D62 0.51418 0.00025 0.00000 0.05215 0.05204 0.56622 D63 -0.86329 0.00012 0.00000 0.00863 0.00868 -0.85461 D64 1.13981 0.00000 0.00000 0.01172 0.01181 1.15162 D65 -3.05039 -0.00006 0.00000 0.01390 0.01396 -3.03643 D66 1.05283 0.00030 0.00000 0.00082 0.00091 1.05374 D67 3.05593 0.00018 0.00000 0.00392 0.00403 3.05997 D68 -1.13427 0.00012 0.00000 0.00609 0.00619 -1.12808 D69 0.73362 -0.00051 0.00000 -0.00751 -0.00760 0.72602 D70 2.73672 -0.00062 0.00000 -0.00441 -0.00447 2.73225 D71 -1.45348 -0.00069 0.00000 -0.00224 -0.00232 -1.45580 D72 1.35185 -0.00007 0.00000 -0.00052 -0.00084 1.35100 D73 -0.67540 0.00039 0.00000 -0.00345 -0.00337 -0.67877 D74 -2.88409 -0.00004 0.00000 0.01797 0.01715 -2.86694 D75 -0.79731 -0.00013 0.00000 -0.00571 -0.00574 -0.80305 D76 -2.82455 0.00032 0.00000 -0.00864 -0.00827 -2.83282 D77 1.24994 -0.00010 0.00000 0.01278 0.01225 1.26219 D78 -2.82120 -0.00039 0.00000 -0.01035 -0.01010 -2.83129 D79 1.43475 0.00007 0.00000 -0.01329 -0.01263 1.42212 D80 -0.77394 -0.00036 0.00000 0.00813 0.00789 -0.76605 D81 0.29556 0.00012 0.00000 0.02680 0.02669 0.32226 D82 2.29903 -0.00065 0.00000 0.01279 0.01272 2.31175 D83 0.22764 -0.00033 0.00000 -0.01870 -0.01875 0.20888 D84 2.35615 -0.00002 0.00000 -0.01536 -0.01537 2.34078 D85 -1.86337 -0.00007 0.00000 -0.01376 -0.01373 -1.87711 D86 -1.95839 0.00003 0.00000 -0.01338 -0.01341 -1.97180 D87 0.17012 0.00034 0.00000 -0.01003 -0.01002 0.16011 D88 2.23379 0.00028 0.00000 -0.00844 -0.00838 2.22540 D89 2.29154 -0.00005 0.00000 -0.01518 -0.01524 2.27630 D90 -1.86313 0.00026 0.00000 -0.01183 -0.01185 -1.87499 D91 0.20053 0.00021 0.00000 -0.01024 -0.01022 0.19031 D92 2.20085 0.00021 0.00000 0.02365 0.02375 2.22459 D93 1.71476 0.00035 0.00000 0.02781 0.02775 1.74252 D94 0.31404 -0.00001 0.00000 0.00008 0.00008 0.31412 D95 2.84150 -0.00020 0.00000 -0.04585 -0.04530 2.79620 D96 -3.11190 0.00002 0.00000 0.06042 0.05953 -3.05237 D97 -0.58444 -0.00017 0.00000 0.01449 0.01415 -0.57029 D98 2.75201 -0.00047 0.00000 -0.06116 -0.06094 2.69107 D99 2.54624 -0.00055 0.00000 -0.07035 -0.07052 2.47572 D100 2.55876 -0.00028 0.00000 0.02873 0.02849 2.58724 D101 2.24921 0.00004 0.00000 0.03433 0.03411 2.28332 D102 -1.38223 -0.00074 0.00000 -0.03617 -0.03642 -1.41865 D103 -1.67886 -0.00080 0.00000 -0.04522 -0.04559 -1.72444 D104 -1.65550 -0.00034 0.00000 -0.03174 -0.03193 -1.68743 D105 -1.95213 -0.00040 0.00000 -0.04079 -0.04109 -1.99322 D106 2.48099 -0.00037 0.00000 -0.04992 -0.04944 2.43155 D107 2.13639 -0.00037 0.00000 -0.06444 -0.06445 2.07194 Item Value Threshold Converged? Maximum Force 0.003434 0.000450 NO RMS Force 0.000616 0.000300 NO Maximum Displacement 0.204337 0.001800 NO RMS Displacement 0.032309 0.001200 NO Predicted change in Energy=-1.199833D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.129592 1.175847 -1.123779 2 8 0 0.672082 5.591225 -0.958825 3 6 0 0.906167 4.427108 -0.880732 4 6 0 0.503451 2.156167 -0.898520 5 8 0 0.032201 3.431559 -1.286851 6 6 0 4.130808 3.859092 -1.277213 7 6 0 3.453922 4.302158 0.029022 8 6 0 4.051741 1.677694 -0.356774 9 6 0 4.404369 2.501436 -1.394041 10 1 0 4.504263 4.592464 -1.965035 11 1 0 4.656473 2.094265 -2.353488 12 1 0 4.066412 0.613716 -0.513528 13 1 0 3.382340 5.376531 0.092314 14 6 0 4.245186 2.129880 1.087062 15 1 0 3.588797 1.582456 1.749439 16 1 0 5.257177 1.849775 1.364912 17 6 0 4.066880 3.665021 1.277327 18 1 0 3.445107 3.869399 2.139529 19 1 0 5.030866 4.125710 1.454335 20 6 0 2.128509 3.702258 -0.431589 21 1 0 2.717976 3.682802 -1.638916 22 6 0 1.795844 2.370474 -0.189684 23 1 0 1.928887 1.864602 0.738665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.490596 0.000000 3 C 3.420901 1.189984 0.000000 4 C 1.188492 3.439722 2.306440 0.000000 5 O 2.267379 2.276226 1.385592 1.414037 0.000000 6 C 5.037297 3.881294 3.298204 4.025057 4.120857 7 C 4.893296 3.221207 2.708196 3.764424 3.767976 8 C 4.280618 5.205793 4.210516 3.621158 4.483056 9 C 4.731493 4.864789 4.026055 3.947393 4.471294 10 H 5.818385 4.086025 3.761563 4.804112 4.669794 11 H 5.026141 5.481713 4.655745 4.400949 4.930513 12 H 4.277247 6.041139 4.966281 3.901546 4.981278 13 H 5.608770 2.914873 2.824829 4.431760 4.111988 14 C 4.993664 5.378999 4.505388 4.236013 5.007901 15 H 4.716686 5.649083 4.712361 4.106116 5.028679 16 H 5.972021 6.357775 5.533250 5.273984 6.069124 17 C 5.437984 4.498366 3.902321 4.439479 4.786246 18 H 5.539213 4.500461 3.984876 4.562701 4.855895 19 H 6.479096 5.193272 4.749371 5.469233 5.743048 20 C 3.458454 2.442816 1.490388 2.291121 2.280189 21 H 3.828686 2.879286 2.100355 2.789789 2.720379 22 C 2.450913 3.496806 2.344956 1.489515 2.332406 23 H 2.860143 4.283544 3.199194 2.190263 3.186767 6 7 8 9 10 6 C 0.000000 7 C 1.536467 0.000000 8 C 2.368957 2.719197 0.000000 9 C 1.389861 2.484161 1.370700 0.000000 10 H 1.072568 2.272390 3.359637 2.169887 0.000000 11 H 2.132910 3.463707 2.127462 1.072325 2.532797 12 H 3.334641 3.778109 1.075564 2.110215 4.257819 13 H 2.176793 1.078614 3.785654 3.394108 2.471064 14 C 2.931391 2.542506 1.525305 2.513815 3.930234 15 H 3.825894 3.220994 2.158592 3.375077 4.867806 16 H 3.505265 3.324231 2.108765 2.960366 4.379243 17 C 2.562698 1.529682 2.572932 2.933263 3.400642 18 H 3.484884 2.154437 3.376848 3.908660 4.300242 19 H 2.888346 2.132933 3.198684 3.338265 3.491026 20 C 2.179192 1.526028 2.793435 2.747331 2.964479 21 H 1.469014 1.925418 2.728236 2.073525 2.030926 22 C 2.975023 2.555084 2.365784 2.876113 3.927422 23 H 3.590294 2.961588 2.396128 3.328964 4.624261 11 12 13 14 15 11 H 0.000000 12 H 2.434266 0.000000 13 H 4.287030 4.849682 0.000000 14 C 3.465229 2.211923 3.503537 0.000000 15 H 4.270349 2.507507 4.145322 1.081324 0.000000 16 H 3.774535 2.544464 4.191960 1.086179 1.732862 17 C 3.999713 3.538025 2.191374 1.557129 2.188270 18 H 4.980533 4.245492 2.542927 2.184889 2.324419 19 H 4.332026 4.139657 2.477356 2.176124 2.938500 20 C 3.559486 3.647092 2.156330 3.042860 3.373853 21 H 2.606114 3.536109 2.511425 3.489254 4.080530 22 C 3.597435 2.889040 3.410700 2.772587 2.756056 23 H 4.129634 2.775197 3.855379 2.357328 1.963816 16 17 18 19 20 16 H 0.000000 17 C 2.172463 0.000000 18 H 2.821792 1.082481 0.000000 19 H 2.288907 1.082975 1.746373 0.000000 20 C 4.055573 2.584388 2.893443 3.487075 0.000000 21 H 4.339413 3.213150 3.852296 3.887651 1.343685 22 C 3.829976 2.997595 3.223674 4.031006 1.393856 23 H 3.386727 2.846520 2.877595 3.904749 2.187766 21 22 23 21 H 0.000000 22 C 2.161668 0.000000 23 H 3.095384 1.065569 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.357340 2.220807 -0.038345 2 8 0 -1.985983 -2.253962 -0.101484 3 6 0 -1.624702 -1.120564 -0.070736 4 6 0 -1.786841 1.179990 -0.099536 5 8 0 -2.475909 -0.039639 0.093317 6 6 0 1.380303 -0.892707 1.269480 7 6 0 1.077159 -1.261328 -0.190983 8 6 0 1.792956 1.285981 0.435820 9 6 0 1.741007 0.428849 1.504205 10 1 0 1.459959 -1.661775 2.012846 11 1 0 1.738844 0.806477 2.507835 12 1 0 1.866614 2.342451 0.623661 13 1 0 0.920870 -2.322292 -0.306477 14 6 0 2.356679 0.817574 -0.901852 15 1 0 1.982098 1.431220 -1.709558 16 1 0 3.428234 0.990789 -0.862492 17 6 0 2.090471 -0.690365 -1.184525 18 1 0 1.732807 -0.827818 -2.196923 19 1 0 3.013037 -1.248989 -1.086318 20 6 0 -0.258558 -0.526817 -0.119454 21 1 0 -0.051544 -0.570261 1.207478 22 6 0 -0.371120 0.832670 -0.405737 23 1 0 0.078814 1.322854 -1.238033 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2895609 0.7308145 0.5747304 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 806.7717421929 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 4.07D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\final project\Dielsalder_react_prod_ENDO_Qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999963 0.005818 0.006220 0.001167 Ang= 0.99 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.533616050 A.U. after 14 cycles NFock= 14 Conv=0.89D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.001239951 -0.000346011 0.000531726 2 8 -0.000389840 0.000104221 -0.000105290 3 6 0.000423873 -0.000045967 -0.001206054 4 6 0.002529525 -0.001114668 0.000979942 5 8 -0.000091635 0.000948711 -0.000816217 6 6 -0.000683215 0.001928876 -0.000114907 7 6 -0.002996593 0.002438956 0.000434609 8 6 -0.003428797 -0.002548252 0.001832937 9 6 0.004220570 -0.002082581 -0.000363014 10 1 -0.000561810 0.000216699 -0.000403773 11 1 -0.000267941 0.000330415 -0.000292732 12 1 -0.000940385 0.001286172 0.000547553 13 1 0.000852832 0.001071233 0.001596472 14 6 0.000400024 0.000702016 -0.000857103 15 1 -0.000244617 -0.000504965 -0.000316742 16 1 0.000028896 0.000013138 0.000121216 17 6 -0.000080346 -0.001366183 -0.001548237 18 1 -0.000028111 -0.000035745 0.000105670 19 1 -0.000039642 0.000206873 -0.000172153 20 6 -0.000681653 0.001727013 0.007231087 21 1 0.002505710 -0.001832135 -0.006732610 22 6 -0.001183691 0.000552494 0.003885639 23 1 0.001896798 -0.001650310 -0.004338018 ------------------------------------------------------------------- Cartesian Forces: Max 0.007231087 RMS 0.001880522 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004452638 RMS 0.000630498 Search for a saddle point. Step number 97 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 96 97 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02039 0.00034 0.00618 0.00755 0.01209 Eigenvalues --- 0.01413 0.01608 0.01830 0.01930 0.02321 Eigenvalues --- 0.02454 0.02693 0.02852 0.03234 0.03484 Eigenvalues --- 0.03574 0.03956 0.03989 0.04223 0.04374 Eigenvalues --- 0.04439 0.04495 0.05052 0.06014 0.06816 Eigenvalues --- 0.06843 0.07790 0.08076 0.08320 0.09340 Eigenvalues --- 0.11255 0.11937 0.12290 0.12659 0.13941 Eigenvalues --- 0.14064 0.15862 0.17002 0.17497 0.19179 Eigenvalues --- 0.22692 0.23160 0.23799 0.25440 0.26122 Eigenvalues --- 0.26644 0.27611 0.28542 0.29271 0.29611 Eigenvalues --- 0.29835 0.30203 0.30717 0.31185 0.34087 Eigenvalues --- 0.35332 0.35629 0.35796 0.36528 0.45849 Eigenvalues --- 0.56362 0.85655 0.871021000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D40 D39 D38 R27 R21 1 0.23449 0.23185 0.22599 -0.20974 0.19208 R17 A14 D51 D28 R18 1 -0.19068 0.16826 -0.16700 0.15028 -0.14657 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00039 0.00842 -0.00050 -0.02039 2 R2 0.00037 0.00104 -0.00211 0.00034 3 R3 -0.02045 0.02219 -0.00024 0.00618 4 R4 0.00229 -0.00504 -0.00039 0.00755 5 R5 -0.01480 0.00147 -0.00037 0.01209 6 R6 0.01151 -0.00604 0.00020 0.01413 7 R7 -0.00035 -0.02460 0.00031 0.01608 8 R8 -0.02562 -0.04230 -0.00027 0.01830 9 R9 0.00028 -0.00027 -0.00070 0.01930 10 R10 -0.02553 0.00133 0.00014 0.02321 11 R11 0.00515 0.02532 0.00120 0.02454 12 R12 -0.06242 -0.00817 0.00082 0.02693 13 R13 -0.23587 0.13064 0.00128 0.02852 14 R14 -0.02056 0.08663 0.00122 0.03234 15 R15 0.00302 0.00751 0.00058 0.03484 16 R16 -0.04001 -0.02193 -0.00027 0.03574 17 R17 -0.24021 -0.19068 -0.00016 0.03956 18 R18 -0.15953 -0.14657 0.00020 0.03989 19 R19 0.00028 -0.00083 0.00094 0.04223 20 R20 -0.23424 -0.06242 -0.00007 0.04374 21 R21 -0.17542 0.19208 0.00012 0.04439 22 R22 0.00051 -0.00293 0.00003 0.04495 23 R23 0.00044 0.00177 0.00024 0.05052 24 R24 -0.04895 -0.00308 0.00038 0.06014 25 R25 0.00049 -0.00067 -0.00001 0.06816 26 R26 0.00049 -0.00174 -0.00070 0.06843 27 R27 0.01274 -0.20974 0.00030 0.07790 28 R28 0.07684 0.09081 -0.00020 0.08076 29 R29 -0.01715 0.00479 0.00077 0.08320 30 A1 -0.00729 -0.00657 -0.00078 0.09340 31 A2 -0.00594 0.01661 -0.00065 0.11255 32 A3 0.01315 -0.01080 0.00048 0.11937 33 A4 -0.01494 -0.01586 -0.00039 0.12290 34 A5 -0.01394 -0.00809 -0.00085 0.12659 35 A6 0.02885 0.02260 0.00021 0.13941 36 A7 -0.00163 0.00321 0.00376 0.14064 37 A8 -0.00789 0.01440 0.00154 0.15862 38 A9 0.00719 0.00944 0.00031 0.17002 39 A10 0.00040 0.00200 0.00153 0.17497 40 A11 -0.00951 0.02694 0.00099 0.19179 41 A12 -0.00981 -0.03418 -0.00041 0.22692 42 A13 0.12423 0.07038 0.00023 0.23160 43 A14 0.07608 0.16826 -0.00155 0.23799 44 A15 -0.01869 -0.00824 0.00202 0.25440 45 A16 0.05834 0.01031 0.00059 0.26122 46 A17 -0.11833 -0.04996 -0.00193 0.26644 47 A18 -0.02272 -0.04619 -0.00077 0.27611 48 A19 -0.00765 -0.02006 -0.00017 0.28542 49 A20 0.05436 -0.04343 0.00025 0.29271 50 A21 0.13600 0.08387 0.00121 0.29611 51 A22 0.14611 0.08654 -0.00282 0.29835 52 A23 -0.05052 0.00625 -0.00263 0.30203 53 A24 -0.04323 0.01936 -0.00029 0.30717 54 A25 -0.08616 0.01505 0.00102 0.31185 55 A26 -0.11673 -0.01706 -0.00054 0.34087 56 A27 -0.02914 -0.01642 -0.00020 0.35332 57 A28 0.01244 0.02135 0.00048 0.35629 58 A29 0.01825 -0.00036 -0.00065 0.35796 59 A30 0.02638 0.00938 0.00000 0.36528 60 A31 -0.00594 -0.01104 0.00096 0.45849 61 A32 -0.03400 -0.01058 0.00315 0.56362 62 A33 -0.00509 -0.00006 -0.00039 0.85655 63 A34 -0.00167 0.00797 0.00089 0.87102 64 A35 0.02211 0.00416 0.000001000.00000 65 A36 0.00756 0.01306 0.000001000.00000 66 A37 -0.01814 -0.01459 0.000001000.00000 67 A38 0.01371 0.00389 0.000001000.00000 68 A39 -0.00052 -0.00370 0.000001000.00000 69 A40 -0.00374 -0.00154 0.000001000.00000 70 A41 0.00121 0.00270 0.000001000.00000 71 A42 0.07011 -0.00336 0.000001000.00000 72 A43 -0.07160 0.01408 0.000001000.00000 73 A44 -0.00513 0.00378 0.000001000.00000 74 A45 -0.09931 0.13269 0.000001000.00000 75 A46 -0.02384 -0.02699 0.000001000.00000 76 A47 -0.07672 0.01786 0.000001000.00000 77 A48 -0.00619 -0.05293 0.000001000.00000 78 A49 0.04200 -0.03183 0.000001000.00000 79 A50 0.06004 -0.05879 0.000001000.00000 80 A51 -0.12524 0.07630 0.000001000.00000 81 A52 -0.03706 -0.02865 0.000001000.00000 82 A53 0.08127 -0.02117 0.000001000.00000 83 A54 0.01322 0.00951 0.000001000.00000 84 A55 0.03126 0.01222 0.000001000.00000 85 A56 0.04421 -0.04982 0.000001000.00000 86 A57 -0.06338 0.09072 0.000001000.00000 87 A58 -0.04724 -0.03025 0.000001000.00000 88 A59 -0.03545 -0.04480 0.000001000.00000 89 D1 0.00294 0.04602 0.000001000.00000 90 D2 0.00440 0.06093 0.000001000.00000 91 D3 -0.18769 0.10188 0.000001000.00000 92 D4 -0.01053 -0.07672 0.000001000.00000 93 D5 -0.00434 -0.02380 0.000001000.00000 94 D6 -0.18928 0.08452 0.000001000.00000 95 D7 -0.01212 -0.09409 0.000001000.00000 96 D8 -0.00593 -0.04116 0.000001000.00000 97 D9 0.00240 -0.09034 0.000001000.00000 98 D10 0.00362 -0.05258 0.000001000.00000 99 D11 0.12003 0.03761 0.000001000.00000 100 D12 -0.00098 0.07257 0.000001000.00000 101 D13 0.06239 -0.01815 0.000001000.00000 102 D14 0.11875 -0.00615 0.000001000.00000 103 D15 -0.00227 0.02881 0.000001000.00000 104 D16 0.06111 -0.06191 0.000001000.00000 105 D17 -0.02750 0.04572 0.000001000.00000 106 D18 0.01523 0.06289 0.000001000.00000 107 D19 0.08796 0.09209 0.000001000.00000 108 D20 0.05455 0.13440 0.000001000.00000 109 D21 -0.02557 -0.11816 0.000001000.00000 110 D22 0.01717 -0.10100 0.000001000.00000 111 D23 0.08990 -0.07179 0.000001000.00000 112 D24 0.05648 -0.02948 0.000001000.00000 113 D25 -0.01838 -0.03934 0.000001000.00000 114 D26 -0.00906 -0.01979 0.000001000.00000 115 D27 -0.01969 0.13074 0.000001000.00000 116 D28 -0.01038 0.15028 0.000001000.00000 117 D29 -0.03265 0.00106 0.000001000.00000 118 D30 -0.02468 0.00692 0.000001000.00000 119 D31 -0.02395 0.00956 0.000001000.00000 120 D32 0.00603 0.00085 0.000001000.00000 121 D33 0.01400 0.00671 0.000001000.00000 122 D34 0.01473 0.00935 0.000001000.00000 123 D35 0.05003 0.04052 0.000001000.00000 124 D36 0.05800 0.04638 0.000001000.00000 125 D37 0.05873 0.04902 0.000001000.00000 126 D38 0.07509 0.22599 0.000001000.00000 127 D39 0.08305 0.23185 0.000001000.00000 128 D40 0.08378 0.23449 0.000001000.00000 129 D41 0.13395 -0.14267 0.000001000.00000 130 D42 -0.03836 -0.02236 0.000001000.00000 131 D43 -0.07609 -0.00624 0.000001000.00000 132 D44 0.18541 -0.08251 0.000001000.00000 133 D45 0.01310 0.03780 0.000001000.00000 134 D46 -0.02463 0.05392 0.000001000.00000 135 D47 0.10790 -0.12921 0.000001000.00000 136 D48 -0.06441 -0.00891 0.000001000.00000 137 D49 -0.10214 0.00722 0.000001000.00000 138 D50 -0.02719 0.02461 0.000001000.00000 139 D51 -0.12595 -0.16700 0.000001000.00000 140 D52 0.01179 0.06745 0.000001000.00000 141 D53 0.00336 0.04443 0.000001000.00000 142 D54 -0.01092 -0.06460 0.000001000.00000 143 D55 -0.01935 -0.08762 0.000001000.00000 144 D56 -0.02341 -0.00374 0.000001000.00000 145 D57 -0.03185 -0.02676 0.000001000.00000 146 D58 -0.05423 -0.06564 0.000001000.00000 147 D59 -0.06266 -0.08866 0.000001000.00000 148 D60 -0.00475 0.13374 0.000001000.00000 149 D61 -0.00081 0.13227 0.000001000.00000 150 D62 0.00255 0.12383 0.000001000.00000 151 D63 -0.01678 -0.00046 0.000001000.00000 152 D64 -0.01284 -0.00193 0.000001000.00000 153 D65 -0.00948 -0.01037 0.000001000.00000 154 D66 -0.11410 0.02937 0.000001000.00000 155 D67 -0.11016 0.02790 0.000001000.00000 156 D68 -0.10680 0.01946 0.000001000.00000 157 D69 -0.11306 0.03564 0.000001000.00000 158 D70 -0.10912 0.03416 0.000001000.00000 159 D71 -0.10576 0.02573 0.000001000.00000 160 D72 -0.08887 0.08765 0.000001000.00000 161 D73 0.03072 0.07580 0.000001000.00000 162 D74 0.02697 0.09853 0.000001000.00000 163 D75 -0.12933 0.06297 0.000001000.00000 164 D76 -0.00975 0.05112 0.000001000.00000 165 D77 -0.01350 0.07385 0.000001000.00000 166 D78 -0.04007 0.04863 0.000001000.00000 167 D79 0.07952 0.03678 0.000001000.00000 168 D80 0.07577 0.05950 0.000001000.00000 169 D81 0.05659 0.13121 0.000001000.00000 170 D82 0.04250 0.06025 0.000001000.00000 171 D83 0.03081 -0.08881 0.000001000.00000 172 D84 0.01258 -0.10097 0.000001000.00000 173 D85 0.01145 -0.10086 0.000001000.00000 174 D86 0.02299 -0.09948 0.000001000.00000 175 D87 0.00477 -0.11164 0.000001000.00000 176 D88 0.00363 -0.11153 0.000001000.00000 177 D89 0.01691 -0.10653 0.000001000.00000 178 D90 -0.00132 -0.11869 0.000001000.00000 179 D91 -0.00245 -0.11857 0.000001000.00000 180 D92 0.07059 0.00129 0.000001000.00000 181 D93 0.08904 0.00862 0.000001000.00000 182 D94 -0.00009 0.00831 0.000001000.00000 183 D95 -0.14876 0.08629 0.000001000.00000 184 D96 0.18611 -0.10520 0.000001000.00000 185 D97 0.03745 -0.02722 0.000001000.00000 186 D98 -0.17025 0.06837 0.000001000.00000 187 D99 -0.18026 0.05673 0.000001000.00000 188 D100 0.08677 -0.04009 0.000001000.00000 189 D101 0.10379 -0.02183 0.000001000.00000 190 D102 -0.03590 0.03928 0.000001000.00000 191 D103 -0.04465 0.02495 0.000001000.00000 192 D104 -0.01746 0.04575 0.000001000.00000 193 D105 -0.02621 0.03142 0.000001000.00000 194 D106 -0.10465 0.08907 0.000001000.00000 195 D107 -0.12685 0.07535 0.000001000.00000 RFO step: Lambda0=1.244742246D-05 Lambda=-2.27512085D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.505 Iteration 1 RMS(Cart)= 0.02702539 RMS(Int)= 0.00068004 Iteration 2 RMS(Cart)= 0.00054427 RMS(Int)= 0.00027138 Iteration 3 RMS(Cart)= 0.00000051 RMS(Int)= 0.00027138 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.24593 0.00085 0.00000 0.00069 0.00069 2.24662 R2 2.24874 0.00019 0.00000 0.00054 0.00054 2.24928 R3 2.61839 -0.00013 0.00000 0.00758 0.00783 2.62622 R4 2.81643 0.00031 0.00000 -0.01063 -0.01049 2.80594 R5 2.67214 0.00111 0.00000 -0.00558 -0.00562 2.66653 R6 2.81478 -0.00116 0.00000 0.00588 0.00561 2.82039 R7 2.90350 0.00039 0.00000 0.00794 0.00803 2.91153 R8 2.62646 0.00264 0.00000 0.00523 0.00517 2.63163 R9 2.02686 0.00021 0.00000 0.00084 0.00084 2.02770 R10 2.03829 -0.00001 0.00000 -0.00008 0.00002 2.03831 R11 2.89068 -0.00039 0.00000 0.00512 0.00525 2.89593 R12 2.88378 -0.00122 0.00000 -0.00870 -0.00809 2.87569 R13 3.63851 0.00120 0.00000 -0.00950 -0.00934 3.62917 R14 2.59025 0.00175 0.00000 0.01306 0.01291 2.60316 R15 2.03252 -0.00099 0.00000 -0.00074 -0.00080 2.03172 R16 2.88241 -0.00126 0.00000 -0.00043 -0.00050 2.88191 R17 4.47068 -0.00011 0.00000 -0.18089 -0.18085 4.28984 R18 4.52803 -0.00082 0.00000 -0.12316 -0.12332 4.40471 R19 2.02640 0.00007 0.00000 0.00013 0.00013 2.02653 R20 5.24436 -0.00106 0.00000 -0.14724 -0.14746 5.09690 R21 4.74591 0.00152 0.00000 0.00931 0.00909 4.75499 R22 2.04341 0.00021 0.00000 0.00054 0.00054 2.04395 R23 2.05258 0.00005 0.00000 -0.00084 -0.00084 2.05174 R24 2.94255 0.00016 0.00000 -0.00039 -0.00033 2.94221 R25 2.04559 0.00009 0.00000 0.00017 0.00017 2.04576 R26 2.04653 0.00002 0.00000 -0.00013 -0.00013 2.04640 R27 2.53920 0.00445 0.00000 0.06755 0.06757 2.60676 R28 2.63401 0.00171 0.00000 -0.00216 -0.00209 2.63192 R29 2.01363 -0.00254 0.00000 -0.00642 -0.00653 2.00710 A1 2.16466 -0.00033 0.00000 -0.00687 -0.00697 2.15769 A2 2.28748 0.00050 0.00000 0.00696 0.00687 2.29435 A3 1.82988 -0.00017 0.00000 0.00012 0.00029 1.83017 A4 2.11111 -0.00052 0.00000 0.00478 0.00499 2.11610 A5 2.30639 0.00042 0.00000 -0.00204 -0.00183 2.30456 A6 1.86511 0.00010 0.00000 -0.00248 -0.00294 1.86217 A7 1.93623 0.00021 0.00000 0.00280 0.00286 1.93909 A8 2.02624 -0.00014 0.00000 -0.00182 -0.00209 2.02415 A9 2.09603 -0.00004 0.00000 -0.00205 -0.00208 2.09395 A10 2.14775 0.00019 0.00000 -0.00089 -0.00103 2.14672 A11 1.94589 -0.00015 0.00000 0.00489 0.00479 1.95068 A12 1.97919 -0.00035 0.00000 -0.01120 -0.01142 1.96777 A13 1.58346 0.00094 0.00000 0.00724 0.00727 1.59073 A14 0.84886 -0.00033 0.00000 -0.01822 -0.01824 0.83062 A15 1.97533 0.00042 0.00000 0.00353 0.00356 1.97888 A16 1.93012 0.00048 0.00000 0.01000 0.00981 1.93993 A17 2.01596 -0.00128 0.00000 -0.01367 -0.01334 2.00262 A18 2.38344 -0.00069 0.00000 -0.01501 -0.01518 2.36826 A19 2.07224 -0.00018 0.00000 0.00188 0.00150 2.07375 A20 2.10080 -0.00022 0.00000 -0.02063 -0.02141 2.07939 A21 1.69388 0.00086 0.00000 0.03571 0.03584 1.72973 A22 2.12587 0.00039 0.00000 0.04676 0.04711 2.17298 A23 2.01472 0.00031 0.00000 -0.00238 -0.00248 2.01225 A24 1.88912 0.00015 0.00000 -0.01387 -0.01380 1.87533 A25 1.53806 -0.00087 0.00000 0.02060 0.02101 1.55907 A26 1.22014 -0.00027 0.00000 0.01203 0.01231 1.23244 A27 2.06325 -0.00041 0.00000 -0.00806 -0.00858 2.05468 A28 2.08563 -0.00027 0.00000 -0.00410 -0.00412 2.08151 A29 2.10525 0.00055 0.00000 0.00468 0.00472 2.10998 A30 1.93133 -0.00046 0.00000 0.00116 0.00129 1.93263 A31 1.85861 0.00005 0.00000 0.00097 0.00112 1.85972 A32 1.97513 0.00018 0.00000 -0.00549 -0.00596 1.96917 A33 1.85283 0.00005 0.00000 0.00172 0.00164 1.85447 A34 1.93344 0.00018 0.00000 0.00133 0.00152 1.93496 A35 1.90675 -0.00001 0.00000 0.00075 0.00084 1.90759 A36 1.93564 0.00086 0.00000 0.00381 0.00363 1.93928 A37 1.91897 -0.00025 0.00000 -0.00238 -0.00232 1.91666 A38 1.88902 -0.00037 0.00000 -0.00058 -0.00053 1.88849 A39 1.92755 -0.00035 0.00000 0.00017 0.00031 1.92786 A40 1.91498 -0.00008 0.00000 -0.00190 -0.00192 1.91306 A41 1.87631 0.00017 0.00000 0.00075 0.00071 1.87702 A42 2.22951 -0.00005 0.00000 0.02130 0.02073 2.25024 A43 1.66700 -0.00009 0.00000 -0.01173 -0.01119 1.65581 A44 1.89785 -0.00010 0.00000 0.00610 0.00533 1.90318 A45 1.46648 -0.00033 0.00000 -0.02238 -0.02235 1.44413 A46 2.13000 0.00023 0.00000 -0.01382 -0.01429 2.11571 A47 3.56485 -0.00019 0.00000 -0.00563 -0.00586 3.55899 A48 1.86980 0.00009 0.00000 -0.02368 -0.02406 1.84574 A49 0.90798 -0.00101 0.00000 -0.00352 -0.00361 0.90437 A50 1.03200 -0.00073 0.00000 -0.00151 -0.00147 1.03054 A51 2.42130 -0.00014 0.00000 -0.04034 -0.04038 2.38092 A52 1.83585 0.00003 0.00000 0.00180 0.00251 1.83836 A53 2.04275 -0.00045 0.00000 -0.02016 -0.02068 2.02207 A54 1.61076 0.00017 0.00000 0.03686 0.03697 1.64774 A55 1.37296 -0.00005 0.00000 0.02116 0.02097 1.39394 A56 3.87860 -0.00042 0.00000 -0.01836 -0.01816 3.86044 A57 3.77251 -0.00057 0.00000 0.01165 0.01217 3.78468 A58 1.31745 0.00057 0.00000 -0.03484 -0.03495 1.28250 A59 1.48775 0.00064 0.00000 -0.02740 -0.02712 1.46063 D1 -2.99682 0.00018 0.00000 -0.00807 -0.00828 -3.00510 D2 0.19144 0.00007 0.00000 -0.01244 -0.01245 0.17899 D3 -0.02883 -0.00026 0.00000 -0.04241 -0.04288 -0.07170 D4 -1.54201 0.00022 0.00000 -0.00616 -0.00621 -1.54822 D5 2.87138 0.00013 0.00000 0.01752 0.01785 2.88923 D6 3.06146 -0.00018 0.00000 -0.03815 -0.03879 3.02267 D7 1.54828 0.00030 0.00000 -0.00190 -0.00212 1.54615 D8 -0.32152 0.00021 0.00000 0.02178 0.02194 -0.29958 D9 3.10364 -0.00023 0.00000 0.00640 0.00632 3.10995 D10 -0.00563 -0.00015 0.00000 -0.00056 -0.00054 -0.00617 D11 1.03094 0.00017 0.00000 -0.02794 -0.02762 1.00332 D12 2.98298 0.00038 0.00000 0.00658 0.00665 2.98962 D13 -0.78953 0.00095 0.00000 -0.00508 -0.00552 -0.79505 D14 -2.14805 0.00006 0.00000 -0.01971 -0.01954 -2.16759 D15 -0.19601 0.00027 0.00000 0.01481 0.01472 -0.18129 D16 2.31467 0.00084 0.00000 0.00315 0.00255 2.31722 D17 3.02380 -0.00043 0.00000 -0.00131 -0.00144 3.02236 D18 0.76981 -0.00059 0.00000 -0.00087 -0.00075 0.76906 D19 -1.29563 0.00047 0.00000 0.01357 0.01334 -1.28229 D20 -1.53944 0.00000 0.00000 0.00653 0.00624 -1.53320 D21 0.05061 -0.00052 0.00000 0.02891 0.02880 0.07941 D22 -2.20338 -0.00067 0.00000 0.02934 0.02949 -2.17389 D23 2.01437 0.00038 0.00000 0.04379 0.04358 2.05795 D24 1.77056 -0.00009 0.00000 0.03674 0.03647 1.80703 D25 0.00380 0.00030 0.00000 0.03514 0.03489 0.03870 D26 2.89053 -0.00016 0.00000 0.00366 0.00357 2.89410 D27 2.97149 0.00036 0.00000 0.00382 0.00353 2.97503 D28 -0.42497 -0.00009 0.00000 -0.02767 -0.02779 -0.45275 D29 -0.82729 -0.00001 0.00000 -0.00686 -0.00698 -0.83427 D30 -2.96418 0.00002 0.00000 -0.00802 -0.00822 -2.97240 D31 1.27419 0.00017 0.00000 -0.00726 -0.00749 1.26670 D32 -3.06619 0.00013 0.00000 -0.00694 -0.00674 -3.07292 D33 1.08010 0.00016 0.00000 -0.00810 -0.00798 1.07213 D34 -0.96471 0.00031 0.00000 -0.00733 -0.00724 -0.97195 D35 0.96711 0.00024 0.00000 -0.01204 -0.01185 0.95526 D36 -1.16978 0.00027 0.00000 -0.01320 -0.01310 -1.18288 D37 3.06859 0.00042 0.00000 -0.01243 -0.01236 3.05623 D38 0.11213 -0.00068 0.00000 -0.04127 -0.04107 0.07105 D39 -2.02477 -0.00065 0.00000 -0.04243 -0.04231 -2.06708 D40 2.21360 -0.00050 0.00000 -0.04167 -0.04158 2.17202 D41 -1.87601 0.00031 0.00000 0.03760 0.03782 -1.83819 D42 -0.26410 -0.00005 0.00000 0.00394 0.00388 -0.26022 D43 1.53592 -0.00008 0.00000 -0.03283 -0.03258 1.50334 D44 0.10209 0.00062 0.00000 0.04765 0.04791 0.15001 D45 1.71400 0.00026 0.00000 0.01399 0.01397 1.72798 D46 -2.76916 0.00023 0.00000 -0.02278 -0.02249 -2.79165 D47 2.37398 0.00052 0.00000 0.04987 0.05021 2.42419 D48 -2.29730 0.00016 0.00000 0.01621 0.01627 -2.28103 D49 -0.49727 0.00013 0.00000 -0.02056 -0.02019 -0.51746 D50 2.78639 -0.00017 0.00000 -0.00051 -0.00066 2.78573 D51 1.37655 0.00012 0.00000 0.02580 0.02556 1.40211 D52 2.92104 -0.00019 0.00000 -0.01885 -0.01870 2.90234 D53 0.03729 0.00039 0.00000 0.01436 0.01454 0.05183 D54 -0.69650 -0.00034 0.00000 -0.06877 -0.06837 -0.76486 D55 2.70294 0.00025 0.00000 -0.03556 -0.03513 2.66781 D56 0.90856 -0.00088 0.00000 -0.02659 -0.02680 0.88176 D57 -1.97518 -0.00029 0.00000 0.00662 0.00644 -1.96875 D58 0.76896 -0.00061 0.00000 -0.04038 -0.04105 0.72791 D59 -2.11479 -0.00002 0.00000 -0.00717 -0.00781 -2.12260 D60 2.74803 0.00042 0.00000 0.05828 0.05792 2.80595 D61 -1.52892 0.00028 0.00000 0.06143 0.06113 -1.46779 D62 0.56622 0.00041 0.00000 0.05977 0.05941 0.62562 D63 -0.85461 0.00016 0.00000 0.01124 0.01121 -0.84340 D64 1.15162 0.00002 0.00000 0.01440 0.01442 1.16604 D65 -3.03643 0.00015 0.00000 0.01274 0.01270 -3.02373 D66 1.05374 -0.00005 0.00000 0.00560 0.00585 1.05959 D67 3.05997 -0.00019 0.00000 0.00876 0.00906 3.06903 D68 -1.12808 -0.00007 0.00000 0.00710 0.00734 -1.12074 D69 0.72602 0.00007 0.00000 -0.00444 -0.00447 0.72155 D70 2.73225 -0.00007 0.00000 -0.00129 -0.00126 2.73099 D71 -1.45580 0.00006 0.00000 -0.00295 -0.00298 -1.45878 D72 1.35100 0.00051 0.00000 0.03356 0.03302 1.38402 D73 -0.67877 0.00034 0.00000 0.00756 0.00764 -0.67113 D74 -2.86694 -0.00031 0.00000 0.01153 0.01075 -2.85619 D75 -0.80305 0.00025 0.00000 0.01952 0.01937 -0.78368 D76 -2.83282 0.00007 0.00000 -0.00648 -0.00601 -2.83883 D77 1.26219 -0.00057 0.00000 -0.00251 -0.00290 1.25929 D78 -2.83129 0.00021 0.00000 0.01655 0.01653 -2.81476 D79 1.42212 0.00003 0.00000 -0.00945 -0.00885 1.41327 D80 -0.76605 -0.00061 0.00000 -0.00548 -0.00573 -0.77179 D81 0.32226 -0.00032 0.00000 0.02187 0.02182 0.34408 D82 2.31175 -0.00077 0.00000 -0.00215 -0.00217 2.30959 D83 0.20888 -0.00010 0.00000 -0.02039 -0.02043 0.18845 D84 2.34078 -0.00007 0.00000 -0.02070 -0.02069 2.32009 D85 -1.87711 -0.00012 0.00000 -0.02085 -0.02082 -1.89792 D86 -1.97180 0.00024 0.00000 -0.01879 -0.01881 -1.99061 D87 0.16011 0.00027 0.00000 -0.01910 -0.01907 0.14103 D88 2.22540 0.00021 0.00000 -0.01925 -0.01919 2.20621 D89 2.27630 0.00007 0.00000 -0.02211 -0.02220 2.25409 D90 -1.87499 0.00010 0.00000 -0.02242 -0.02246 -1.89745 D91 0.19031 0.00005 0.00000 -0.02257 -0.02259 0.16772 D92 2.22459 -0.00006 0.00000 0.02119 0.02118 2.24578 D93 1.74252 0.00000 0.00000 0.02478 0.02477 1.76728 D94 0.31412 -0.00022 0.00000 -0.02123 -0.02132 0.29280 D95 2.79620 -0.00028 0.00000 -0.04729 -0.04674 2.74946 D96 -3.05237 0.00010 0.00000 0.04021 0.03939 -3.01298 D97 -0.57029 0.00004 0.00000 0.01416 0.01397 -0.55632 D98 2.69107 -0.00045 0.00000 -0.06388 -0.06353 2.62754 D99 2.47572 -0.00023 0.00000 -0.07126 -0.07126 2.40447 D100 2.58724 -0.00065 0.00000 0.01347 0.01335 2.60059 D101 2.28332 -0.00038 0.00000 0.02048 0.02038 2.30371 D102 -1.41865 -0.00064 0.00000 -0.03412 -0.03425 -1.45290 D103 -1.72444 -0.00055 0.00000 -0.04395 -0.04438 -1.76882 D104 -1.68743 -0.00037 0.00000 -0.02843 -0.02850 -1.71592 D105 -1.99322 -0.00028 0.00000 -0.03827 -0.03863 -2.03184 D106 2.43155 -0.00032 0.00000 -0.04088 -0.04083 2.39072 D107 2.07194 -0.00011 0.00000 -0.05357 -0.05397 2.01797 Item Value Threshold Converged? Maximum Force 0.004453 0.000450 NO RMS Force 0.000630 0.000300 NO Maximum Displacement 0.196538 0.001800 NO RMS Displacement 0.027039 0.001200 NO Predicted change in Energy=-1.043073D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.060374 1.138254 -1.128039 2 8 0 0.644681 5.573495 -0.987749 3 6 0 0.906102 4.416615 -0.887619 4 6 0 0.544503 2.135470 -0.897670 5 8 0 0.055626 3.397080 -1.298227 6 6 0 4.127231 3.869503 -1.274804 7 6 0 3.455088 4.320292 0.036231 8 6 0 3.979435 1.687225 -0.359568 9 6 0 4.384826 2.505847 -1.390643 10 1 0 4.532327 4.600016 -1.948305 11 1 0 4.633991 2.099197 -2.351156 12 1 0 3.962409 0.623968 -0.518071 13 1 0 3.394564 5.394976 0.105717 14 6 0 4.226635 2.127612 1.079423 15 1 0 3.584211 1.586759 1.761076 16 1 0 5.243288 1.834062 1.322463 17 6 0 4.074126 3.664643 1.275325 18 1 0 3.465779 3.876682 2.145334 19 1 0 5.047888 4.108185 1.441901 20 6 0 2.126507 3.722851 -0.403837 21 1 0 2.744765 3.699990 -1.636756 22 6 0 1.826362 2.382352 -0.174211 23 1 0 1.939895 1.876563 0.752811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.493123 0.000000 3 C 3.426300 1.190268 0.000000 4 C 1.188859 3.440663 2.309649 0.000000 5 O 2.268197 2.275998 1.389734 1.411065 0.000000 6 C 5.001729 3.887691 3.290123 3.998130 4.098988 7 C 4.882557 3.243060 2.712951 3.757276 3.766887 8 C 4.148731 5.159292 4.144126 3.505601 4.381890 9 C 4.658227 4.854016 4.000698 3.889510 4.420952 10 H 5.809435 4.121179 3.782617 4.804223 4.680866 11 H 4.945350 5.462986 4.627042 4.340259 4.873867 12 H 4.101137 5.977100 4.884848 3.756436 4.854044 13 H 5.619469 2.964691 2.852428 4.444549 4.136563 14 C 4.922414 5.383094 4.487174 4.179361 4.966094 15 H 4.672380 5.664886 4.711256 4.075517 5.008743 16 H 5.883701 6.361417 5.510465 5.205614 6.018545 17 C 5.408594 4.530598 3.908985 4.417977 4.779446 18 H 5.536038 4.544664 4.005281 4.563502 4.870038 19 H 6.443557 5.238183 4.761951 5.444784 5.739046 20 C 3.462234 2.441648 1.484837 2.294861 2.279169 21 H 3.832765 2.888180 2.110791 2.799129 2.727237 22 C 2.453027 3.498801 2.343940 1.492484 2.329934 23 H 2.843197 4.286541 3.195560 2.176750 3.173200 6 7 8 9 10 6 C 0.000000 7 C 1.540713 0.000000 8 C 2.371042 2.713787 0.000000 9 C 1.392599 2.488492 1.377534 0.000000 10 H 1.073012 2.275318 3.363648 2.172162 0.000000 11 H 2.132915 3.467375 2.136489 1.072396 2.535098 12 H 3.336661 3.771927 1.075141 2.116905 4.263723 13 H 2.183965 1.078627 3.782325 3.400996 2.479006 14 C 2.930264 2.547819 1.525039 2.503859 3.920888 15 H 3.836973 3.234806 2.159497 3.379207 4.872181 16 H 3.483446 3.321655 2.109055 2.923901 4.342107 17 C 2.558895 1.532462 2.567494 2.923479 3.387722 18 H 3.483520 2.155277 3.366318 3.902175 4.291691 19 H 2.878378 2.134926 3.201239 3.321211 3.464274 20 C 2.187004 1.521750 2.753012 2.748616 2.990446 21 H 1.439082 1.920474 2.684556 2.043612 2.025460 22 C 2.952443 2.540205 2.270084 2.835612 3.922714 23 H 3.587126 2.963294 2.330872 3.311810 4.629679 11 12 13 14 15 11 H 0.000000 12 H 2.446942 0.000000 13 H 4.293549 4.845005 0.000000 14 C 3.454796 2.209693 3.509432 0.000000 15 H 4.274937 2.502900 4.156765 1.081611 0.000000 16 H 3.733231 2.548046 4.192656 1.085736 1.733804 17 C 3.989416 3.531919 2.196325 1.556952 2.189423 18 H 4.974193 4.233263 2.543684 2.185021 2.324958 19 H 4.312149 4.142405 2.484894 2.174515 2.932885 20 C 3.565919 3.603701 2.159540 3.025787 3.372631 21 H 2.577223 3.492280 2.516233 3.470726 4.088481 22 C 3.563993 2.787983 3.407861 2.719890 2.732826 23 H 4.116107 2.697164 3.861868 2.323550 1.950477 16 17 18 19 20 16 H 0.000000 17 C 2.172599 0.000000 18 H 2.830010 1.082572 0.000000 19 H 2.285626 1.082908 1.746849 0.000000 20 C 4.032612 2.572196 2.883676 3.477024 0.000000 21 H 4.298986 3.201355 3.854256 3.866410 1.379440 22 C 3.770416 2.966120 3.209517 3.996066 1.392750 23 H 3.352420 2.832878 2.875399 3.887751 2.186651 21 22 23 21 H 0.000000 22 C 2.172250 0.000000 23 H 3.111709 1.062112 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.302359 2.235913 -0.032253 2 8 0 -2.010240 -2.247169 -0.101474 3 6 0 -1.622703 -1.121960 -0.080080 4 6 0 -1.753219 1.183881 -0.103374 5 8 0 -2.457145 -0.023698 0.089881 6 6 0 1.367686 -0.901212 1.274083 7 6 0 1.083403 -1.278389 -0.192449 8 6 0 1.710072 1.287731 0.429608 9 6 0 1.705911 0.429447 1.507072 10 1 0 1.479553 -1.670690 2.013505 11 1 0 1.690632 0.806132 2.511018 12 1 0 1.746519 2.346855 0.610868 13 1 0 0.945429 -2.341397 -0.312507 14 6 0 2.337519 0.829281 -0.882596 15 1 0 1.985059 1.433834 -1.707321 16 1 0 3.403065 1.020351 -0.799374 17 6 0 2.106776 -0.684150 -1.166116 18 1 0 1.772385 -0.831532 -2.185147 19 1 0 3.038899 -1.222412 -1.047325 20 6 0 -0.253357 -0.552336 -0.151922 21 1 0 -0.037034 -0.595299 1.209773 22 6 0 -0.342075 0.812180 -0.416457 23 1 0 0.093364 1.306941 -1.249335 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2864594 0.7441073 0.5813031 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 809.0205107746 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 4.08D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\final project\Dielsalder_react_prod_ENDO_Qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.000642 0.002651 0.000870 Ang= -0.33 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.534457157 A.U. after 14 cycles NFock= 14 Conv=0.60D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000414765 0.000558087 0.001240481 2 8 -0.000156156 0.000099847 -0.000331700 3 6 -0.000253443 -0.000027623 -0.000096179 4 6 0.001653097 0.000922402 -0.002152023 5 8 -0.000538573 -0.000002998 -0.000586919 6 6 0.000364667 0.000043510 0.001375887 7 6 0.000481100 0.000529461 0.001487708 8 6 -0.003119717 -0.001825302 -0.000179459 9 6 0.001876220 -0.000756936 -0.000344711 10 1 -0.001298479 -0.000045537 -0.000699641 11 1 -0.000186773 0.000065585 -0.000195634 12 1 -0.000283304 0.000856445 0.000059174 13 1 0.001025938 0.000764683 0.001526993 14 6 0.001169993 0.001024432 -0.000009057 15 1 -0.000276085 -0.000281658 -0.000269758 16 1 -0.000008253 0.000177830 0.000343499 17 6 -0.000128350 0.000563579 -0.000433908 18 1 0.000093301 -0.000042939 0.000259181 19 1 -0.000140497 0.000408398 0.000029796 20 6 -0.002553361 0.000524395 0.003080009 21 1 0.001389409 -0.000687507 -0.005701487 22 6 -0.000577279 -0.001347727 0.001802936 23 1 0.001881310 -0.001520427 -0.000205190 ------------------------------------------------------------------- Cartesian Forces: Max 0.005701487 RMS 0.001240976 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002821961 RMS 0.000408780 Search for a saddle point. Step number 98 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 97 98 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02026 0.00021 0.00647 0.00759 0.01220 Eigenvalues --- 0.01457 0.01606 0.01833 0.01931 0.02325 Eigenvalues --- 0.02465 0.02731 0.02857 0.03228 0.03508 Eigenvalues --- 0.03572 0.03947 0.03987 0.04237 0.04363 Eigenvalues --- 0.04432 0.04492 0.05037 0.06008 0.06798 Eigenvalues --- 0.06824 0.07790 0.08075 0.08323 0.09366 Eigenvalues --- 0.11238 0.11808 0.12266 0.12575 0.13922 Eigenvalues --- 0.14052 0.15904 0.17002 0.17499 0.19117 Eigenvalues --- 0.22682 0.23176 0.23800 0.25465 0.26098 Eigenvalues --- 0.26564 0.27601 0.28507 0.29297 0.29605 Eigenvalues --- 0.29798 0.30173 0.30720 0.31179 0.34094 Eigenvalues --- 0.35323 0.35629 0.35792 0.36521 0.45883 Eigenvalues --- 0.56530 0.85660 0.871091000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D40 D39 D38 R27 R21 1 0.23470 0.23203 0.22666 -0.21032 0.19468 R17 A14 D51 D28 D41 1 -0.19013 0.16906 -0.16552 0.15020 -0.14606 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00059 0.00842 -0.00031 -0.02026 2 R2 0.00056 0.00098 -0.00169 0.00021 3 R3 -0.02023 0.02237 0.00002 0.00647 4 R4 0.00313 -0.00502 -0.00019 0.00759 5 R5 -0.01619 0.00144 0.00005 0.01220 6 R6 0.01038 -0.00603 -0.00053 0.01457 7 R7 -0.00174 -0.02435 0.00035 0.01606 8 R8 -0.02540 -0.04082 -0.00025 0.01833 9 R9 0.00042 -0.00028 -0.00032 0.01931 10 R10 -0.02377 0.00009 -0.00024 0.02325 11 R11 0.00505 0.02534 0.00049 0.02465 12 R12 -0.05491 -0.00798 -0.00003 0.02731 13 R13 -0.23705 0.13344 0.00044 0.02857 14 R14 -0.01825 0.08682 0.00064 0.03228 15 R15 0.00292 0.00785 0.00106 0.03508 16 R16 -0.04031 -0.02235 -0.00043 0.03572 17 R17 -0.24136 -0.19013 -0.00020 0.03947 18 R18 -0.16357 -0.14403 -0.00004 0.03987 19 R19 0.00043 -0.00083 -0.00020 0.04237 20 R20 -0.24297 -0.05961 0.00015 0.04363 21 R21 -0.18517 0.19468 -0.00034 0.04432 22 R22 0.00077 -0.00292 0.00089 0.04492 23 R23 0.00069 0.00175 0.00023 0.05037 24 R24 -0.05018 -0.00359 0.00116 0.06008 25 R25 0.00075 -0.00066 -0.00041 0.06798 26 R26 0.00075 -0.00172 0.00063 0.06824 27 R27 0.00356 -0.21032 0.00056 0.07790 28 R28 0.07792 0.08944 0.00001 0.08075 29 R29 -0.02226 0.00596 0.00106 0.08323 30 A1 -0.00864 -0.00629 0.00040 0.09366 31 A2 -0.00642 0.01681 -0.00190 0.11238 32 A3 0.01491 -0.01119 -0.00084 0.11808 33 A4 -0.01482 -0.01572 -0.00084 0.12266 34 A5 -0.01310 -0.00836 -0.00033 0.12575 35 A6 0.02784 0.02303 0.00104 0.13922 36 A7 -0.00151 0.00322 0.00114 0.14052 37 A8 -0.01023 0.01469 0.00214 0.15904 38 A9 0.00941 0.01187 -0.00015 0.17002 39 A10 0.00055 0.00413 0.00155 0.17499 40 A11 -0.01116 0.02730 0.00082 0.19117 41 A12 -0.00776 -0.03449 -0.00012 0.22682 42 A13 0.12373 0.06955 -0.00005 0.23176 43 A14 0.07961 0.16906 0.00035 0.23800 44 A15 -0.01997 -0.00735 0.00047 0.25465 45 A16 0.05767 0.00912 -0.00072 0.26098 46 A17 -0.11690 -0.04985 0.00017 0.26564 47 A18 -0.01367 -0.04279 0.00012 0.27601 48 A19 -0.00825 -0.02273 -0.00097 0.28507 49 A20 0.05418 -0.04532 0.00003 0.29297 50 A21 0.13540 0.08361 0.00044 0.29605 51 A22 0.14598 0.08595 -0.00085 0.29798 52 A23 -0.05157 0.00488 -0.00061 0.30173 53 A24 -0.04323 0.01867 -0.00018 0.30720 54 A25 -0.08429 0.01691 0.00048 0.31179 55 A26 -0.11281 -0.01672 0.00002 0.34094 56 A27 -0.02794 -0.01754 -0.00065 0.35323 57 A28 0.01192 0.02212 0.00011 0.35629 58 A29 0.01860 0.00067 0.00063 0.35792 59 A30 0.02580 0.00912 0.00078 0.36521 60 A31 -0.00474 -0.01012 0.00081 0.45883 61 A32 -0.03513 -0.01165 0.00106 0.56530 62 A33 -0.00520 -0.00022 0.00057 0.85660 63 A34 -0.00057 0.00905 -0.00017 0.87109 64 A35 0.02163 0.00365 0.000001000.00000 65 A36 0.00828 0.01261 0.000001000.00000 66 A37 -0.01755 -0.01402 0.000001000.00000 67 A38 0.01263 0.00364 0.000001000.00000 68 A39 -0.00052 -0.00333 0.000001000.00000 69 A40 -0.00418 -0.00159 0.000001000.00000 70 A41 0.00139 0.00251 0.000001000.00000 71 A42 0.06607 -0.00102 0.000001000.00000 72 A43 -0.07177 0.01288 0.000001000.00000 73 A44 -0.00878 0.00530 0.000001000.00000 74 A45 -0.09796 0.13131 0.000001000.00000 75 A46 -0.02721 -0.02383 0.000001000.00000 76 A47 -0.08055 0.01818 0.000001000.00000 77 A48 -0.00395 -0.05230 0.000001000.00000 78 A49 0.04291 -0.02902 0.000001000.00000 79 A50 0.06355 -0.05734 0.000001000.00000 80 A51 -0.11991 0.07748 0.000001000.00000 81 A52 -0.03428 -0.02936 0.000001000.00000 82 A53 0.07323 -0.01852 0.000001000.00000 83 A54 0.01283 0.00686 0.000001000.00000 84 A55 0.03039 0.01258 0.000001000.00000 85 A56 0.03895 -0.04787 0.000001000.00000 86 A57 -0.06612 0.08895 0.000001000.00000 87 A58 -0.04619 -0.03161 0.000001000.00000 88 A59 -0.03100 -0.04604 0.000001000.00000 89 D1 0.00037 0.04627 0.000001000.00000 90 D2 0.00391 0.06054 0.000001000.00000 91 D3 -0.18856 0.10288 0.000001000.00000 92 D4 -0.00558 -0.07626 0.000001000.00000 93 D5 -0.00163 -0.02395 0.000001000.00000 94 D6 -0.19250 0.08613 0.000001000.00000 95 D7 -0.00953 -0.09301 0.000001000.00000 96 D8 -0.00557 -0.04071 0.000001000.00000 97 D9 0.00132 -0.09028 0.000001000.00000 98 D10 0.00442 -0.05286 0.000001000.00000 99 D11 0.11379 0.03925 0.000001000.00000 100 D12 -0.00020 0.07236 0.000001000.00000 101 D13 0.06593 -0.01659 0.000001000.00000 102 D14 0.11032 -0.00389 0.000001000.00000 103 D15 -0.00368 0.02922 0.000001000.00000 104 D16 0.06245 -0.05973 0.000001000.00000 105 D17 -0.02761 0.04554 0.000001000.00000 106 D18 0.01626 0.06159 0.000001000.00000 107 D19 0.08820 0.09167 0.000001000.00000 108 D20 0.04892 0.13459 0.000001000.00000 109 D21 -0.02620 -0.11875 0.000001000.00000 110 D22 0.01767 -0.10270 0.000001000.00000 111 D23 0.08961 -0.07262 0.000001000.00000 112 D24 0.05033 -0.02971 0.000001000.00000 113 D25 -0.02184 -0.04038 0.000001000.00000 114 D26 -0.00908 -0.02059 0.000001000.00000 115 D27 -0.02224 0.13041 0.000001000.00000 116 D28 -0.00948 0.15020 0.000001000.00000 117 D29 -0.03236 0.00231 0.000001000.00000 118 D30 -0.02521 0.00767 0.000001000.00000 119 D31 -0.02439 0.01034 0.000001000.00000 120 D32 0.00755 0.00100 0.000001000.00000 121 D33 0.01470 0.00636 0.000001000.00000 122 D34 0.01552 0.00904 0.000001000.00000 123 D35 0.05237 0.04135 0.000001000.00000 124 D36 0.05952 0.04671 0.000001000.00000 125 D37 0.06034 0.04938 0.000001000.00000 126 D38 0.07978 0.22666 0.000001000.00000 127 D39 0.08693 0.23203 0.000001000.00000 128 D40 0.08775 0.23470 0.000001000.00000 129 D41 0.13400 -0.14606 0.000001000.00000 130 D42 -0.04574 -0.02336 0.000001000.00000 131 D43 -0.07611 -0.00864 0.000001000.00000 132 D44 0.18645 -0.08450 0.000001000.00000 133 D45 0.00671 0.03820 0.000001000.00000 134 D46 -0.02366 0.05292 0.000001000.00000 135 D47 0.10686 -0.13122 0.000001000.00000 136 D48 -0.07288 -0.00852 0.000001000.00000 137 D49 -0.10326 0.00620 0.000001000.00000 138 D50 -0.03590 0.02531 0.000001000.00000 139 D51 -0.13391 -0.16552 0.000001000.00000 140 D52 0.01605 0.06743 0.000001000.00000 141 D53 0.00440 0.04369 0.000001000.00000 142 D54 -0.01090 -0.06113 0.000001000.00000 143 D55 -0.02255 -0.08487 0.000001000.00000 144 D56 -0.02055 -0.00290 0.000001000.00000 145 D57 -0.03220 -0.02664 0.000001000.00000 146 D58 -0.05040 -0.06892 0.000001000.00000 147 D59 -0.06205 -0.09266 0.000001000.00000 148 D60 -0.00245 0.13124 0.000001000.00000 149 D61 0.00180 0.12995 0.000001000.00000 150 D62 0.00478 0.12098 0.000001000.00000 151 D63 -0.01727 -0.00033 0.000001000.00000 152 D64 -0.01302 -0.00161 0.000001000.00000 153 D65 -0.01004 -0.01058 0.000001000.00000 154 D66 -0.11509 0.02964 0.000001000.00000 155 D67 -0.11084 0.02835 0.000001000.00000 156 D68 -0.10785 0.01938 0.000001000.00000 157 D69 -0.11543 0.03586 0.000001000.00000 158 D70 -0.11118 0.03458 0.000001000.00000 159 D71 -0.10820 0.02560 0.000001000.00000 160 D72 -0.08403 0.08430 0.000001000.00000 161 D73 0.03130 0.07283 0.000001000.00000 162 D74 0.01780 0.09645 0.000001000.00000 163 D75 -0.12334 0.06137 0.000001000.00000 164 D76 -0.00802 0.04990 0.000001000.00000 165 D77 -0.02151 0.07352 0.000001000.00000 166 D78 -0.03353 0.04771 0.000001000.00000 167 D79 0.08179 0.03624 0.000001000.00000 168 D80 0.06830 0.05986 0.000001000.00000 169 D81 0.04992 0.13416 0.000001000.00000 170 D82 0.03456 0.06085 0.000001000.00000 171 D83 0.02846 -0.08962 0.000001000.00000 172 D84 0.01145 -0.10113 0.000001000.00000 173 D85 0.01027 -0.10105 0.000001000.00000 174 D86 0.02138 -0.09991 0.000001000.00000 175 D87 0.00438 -0.11142 0.000001000.00000 176 D88 0.00319 -0.11134 0.000001000.00000 177 D89 0.01500 -0.10714 0.000001000.00000 178 D90 -0.00201 -0.11865 0.000001000.00000 179 D91 -0.00320 -0.11856 0.000001000.00000 180 D92 0.07271 -0.00130 0.000001000.00000 181 D93 0.09046 0.00705 0.000001000.00000 182 D94 0.00083 0.00787 0.000001000.00000 183 D95 -0.14398 0.08587 0.000001000.00000 184 D96 0.18195 -0.10492 0.000001000.00000 185 D97 0.03715 -0.02692 0.000001000.00000 186 D98 -0.16627 0.06904 0.000001000.00000 187 D99 -0.17680 0.05718 0.000001000.00000 188 D100 0.08789 -0.04067 0.000001000.00000 189 D101 0.10535 -0.02280 0.000001000.00000 190 D102 -0.03008 0.04178 0.000001000.00000 191 D103 -0.03892 0.02586 0.000001000.00000 192 D104 -0.01129 0.04788 0.000001000.00000 193 D105 -0.02013 0.03195 0.000001000.00000 194 D106 -0.10216 0.09014 0.000001000.00000 195 D107 -0.12531 0.07510 0.000001000.00000 RFO step: Lambda0=4.887124414D-06 Lambda=-1.75738672D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.482 Iteration 1 RMS(Cart)= 0.03297858 RMS(Int)= 0.00084364 Iteration 2 RMS(Cart)= 0.00067086 RMS(Int)= 0.00035471 Iteration 3 RMS(Cart)= 0.00000066 RMS(Int)= 0.00035471 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.24662 -0.00050 0.00000 -0.00119 -0.00119 2.24543 R2 2.24928 0.00016 0.00000 -0.00009 -0.00009 2.24919 R3 2.62622 0.00006 0.00000 0.00967 0.00973 2.63595 R4 2.80594 0.00068 0.00000 -0.01097 -0.01091 2.79503 R5 2.66653 0.00020 0.00000 -0.01527 -0.01544 2.65108 R6 2.82039 -0.00028 0.00000 0.01415 0.01397 2.83436 R7 2.91153 -0.00028 0.00000 0.00625 0.00622 2.91775 R8 2.63163 0.00098 0.00000 0.00154 0.00132 2.63296 R9 2.02770 -0.00008 0.00000 0.00006 0.00006 2.02776 R10 2.03831 -0.00022 0.00000 0.00007 0.00031 2.03862 R11 2.89593 -0.00048 0.00000 -0.00308 -0.00304 2.89289 R12 2.87569 0.00088 0.00000 0.01246 0.01321 2.88890 R13 3.62917 0.00180 0.00000 0.00257 0.00272 3.63189 R14 2.60316 0.00067 0.00000 0.00628 0.00612 2.60928 R15 2.03172 -0.00060 0.00000 -0.00189 -0.00192 2.02980 R16 2.88191 0.00073 0.00000 0.01248 0.01260 2.89451 R17 4.28984 -0.00027 0.00000 -0.18827 -0.18860 4.10124 R18 4.40471 -0.00058 0.00000 -0.10753 -0.10743 4.29728 R19 2.02653 0.00011 0.00000 0.00033 0.00033 2.02686 R20 5.09690 -0.00069 0.00000 -0.12246 -0.12246 4.97444 R21 4.75499 0.00151 0.00000 0.01155 0.01110 4.76610 R22 2.04395 0.00013 0.00000 0.00111 0.00111 2.04506 R23 2.05174 0.00002 0.00000 -0.00145 -0.00145 2.05030 R24 2.94221 0.00047 0.00000 0.00216 0.00231 2.94452 R25 2.04576 0.00015 0.00000 0.00069 0.00069 2.04646 R26 2.04640 0.00005 0.00000 -0.00010 -0.00010 2.04630 R27 2.60676 0.00282 0.00000 0.07798 0.07800 2.68476 R28 2.63192 0.00062 0.00000 0.00056 0.00101 2.63292 R29 2.00710 0.00072 0.00000 0.00236 0.00209 2.00919 A1 2.15769 -0.00024 0.00000 -0.00784 -0.00795 2.14974 A2 2.29435 0.00030 0.00000 0.01014 0.01006 2.30441 A3 1.83017 -0.00007 0.00000 -0.00262 -0.00247 1.82770 A4 2.11610 -0.00039 0.00000 0.00498 0.00504 2.12114 A5 2.30456 -0.00039 0.00000 -0.01125 -0.01117 2.29338 A6 1.86217 0.00077 0.00000 0.00602 0.00582 1.86799 A7 1.93909 -0.00033 0.00000 -0.00045 -0.00037 1.93871 A8 2.02415 0.00027 0.00000 -0.00053 -0.00070 2.02345 A9 2.09395 -0.00010 0.00000 -0.00201 -0.00192 2.09203 A10 2.14672 -0.00011 0.00000 0.00135 0.00138 2.14811 A11 1.95068 0.00011 0.00000 0.00220 0.00203 1.95271 A12 1.96777 0.00024 0.00000 -0.00100 -0.00106 1.96671 A13 1.59073 -0.00012 0.00000 -0.00548 -0.00537 1.58536 A14 0.83062 -0.00061 0.00000 -0.02982 -0.02953 0.80109 A15 1.97888 -0.00035 0.00000 -0.00926 -0.00931 1.96958 A16 1.93993 0.00018 0.00000 0.01362 0.01360 1.95353 A17 2.00262 0.00001 0.00000 0.00156 0.00172 2.00434 A18 2.36826 0.00034 0.00000 0.00306 0.00270 2.37095 A19 2.07375 -0.00015 0.00000 -0.00337 -0.00373 2.07001 A20 2.07939 -0.00041 0.00000 -0.02169 -0.02255 2.05684 A21 1.72973 0.00009 0.00000 0.02976 0.03032 1.76005 A22 2.17298 0.00029 0.00000 0.04105 0.04157 2.21455 A23 2.01225 0.00046 0.00000 0.00041 0.00027 2.01252 A24 1.87533 0.00016 0.00000 -0.01463 -0.01475 1.86057 A25 1.55907 -0.00008 0.00000 0.03177 0.03195 1.59101 A26 1.23244 -0.00009 0.00000 0.01735 0.01744 1.24989 A27 2.05468 -0.00030 0.00000 -0.01318 -0.01367 2.04100 A28 2.08151 0.00008 0.00000 -0.00062 -0.00073 2.08078 A29 2.10998 0.00016 0.00000 0.00365 0.00353 2.11351 A30 1.93263 -0.00049 0.00000 -0.00441 -0.00430 1.92832 A31 1.85972 0.00032 0.00000 0.00427 0.00439 1.86411 A32 1.96917 0.00022 0.00000 -0.00280 -0.00319 1.96598 A33 1.85447 0.00005 0.00000 0.00237 0.00232 1.85679 A34 1.93496 0.00013 0.00000 -0.00076 -0.00065 1.93432 A35 1.90759 -0.00023 0.00000 0.00196 0.00207 1.90966 A36 1.93928 0.00001 0.00000 -0.00543 -0.00583 1.93345 A37 1.91666 0.00019 0.00000 0.00328 0.00340 1.92006 A38 1.88849 -0.00025 0.00000 -0.00109 -0.00097 1.88752 A39 1.92786 -0.00011 0.00000 0.00090 0.00116 1.92902 A40 1.91306 0.00024 0.00000 0.00434 0.00432 1.91738 A41 1.87702 -0.00008 0.00000 -0.00190 -0.00198 1.87505 A42 2.25024 0.00017 0.00000 0.02482 0.02393 2.27418 A43 1.65581 -0.00003 0.00000 -0.01446 -0.01397 1.64184 A44 1.90318 0.00019 0.00000 0.01010 0.00961 1.91279 A45 1.44413 -0.00027 0.00000 -0.02654 -0.02627 1.41786 A46 2.11571 -0.00034 0.00000 -0.02474 -0.02522 2.09048 A47 3.55899 0.00016 0.00000 -0.00437 -0.00436 3.55463 A48 1.84574 0.00027 0.00000 -0.01628 -0.01687 1.82887 A49 0.90437 -0.00029 0.00000 0.00031 0.00018 0.90454 A50 1.03054 -0.00020 0.00000 0.00637 0.00638 1.03691 A51 2.38092 -0.00008 0.00000 -0.05635 -0.05612 2.32480 A52 1.83836 -0.00057 0.00000 -0.01254 -0.01215 1.82621 A53 2.02207 0.00047 0.00000 0.00887 0.00962 2.03170 A54 1.64774 0.00035 0.00000 0.03960 0.03952 1.68726 A55 1.39394 -0.00029 0.00000 0.03121 0.03130 1.42524 A56 3.86044 -0.00010 0.00000 -0.00367 -0.00253 3.85790 A57 3.78468 -0.00018 0.00000 0.02563 0.02600 3.81067 A58 1.28250 0.00006 0.00000 -0.04685 -0.04707 1.23543 A59 1.46063 0.00004 0.00000 -0.04490 -0.04475 1.41588 D1 -3.00510 -0.00008 0.00000 -0.01377 -0.01410 -3.01920 D2 0.17899 -0.00001 0.00000 -0.00723 -0.00719 0.17180 D3 -0.07170 -0.00005 0.00000 -0.05150 -0.05218 -0.12388 D4 -1.54822 0.00033 0.00000 -0.00599 -0.00610 -1.55431 D5 2.88923 0.00006 0.00000 0.01029 0.01077 2.90001 D6 3.02267 -0.00014 0.00000 -0.05944 -0.06064 2.96202 D7 1.54615 0.00024 0.00000 -0.01394 -0.01456 1.53159 D8 -0.29958 -0.00003 0.00000 0.00234 0.00231 -0.29727 D9 3.10995 -0.00040 0.00000 -0.00137 -0.00181 3.10814 D10 -0.00617 0.00001 0.00000 0.00782 0.00791 0.00174 D11 1.00332 0.00070 0.00000 0.00043 -0.00020 1.00312 D12 2.98962 0.00049 0.00000 0.00641 0.00671 2.99633 D13 -0.79505 0.00067 0.00000 -0.01922 -0.01929 -0.81434 D14 -2.16759 0.00023 0.00000 -0.00977 -0.01087 -2.17846 D15 -0.18129 0.00002 0.00000 -0.00379 -0.00396 -0.18525 D16 2.31722 0.00020 0.00000 -0.02942 -0.02996 2.28727 D17 3.02236 -0.00021 0.00000 -0.00835 -0.00845 3.01391 D18 0.76906 -0.00003 0.00000 0.00340 0.00353 0.77259 D19 -1.28229 -0.00004 0.00000 0.00455 0.00445 -1.27784 D20 -1.53320 -0.00045 0.00000 -0.00931 -0.00976 -1.54297 D21 0.07941 -0.00048 0.00000 -0.00213 -0.00215 0.07725 D22 -2.17389 -0.00031 0.00000 0.00961 0.00982 -2.16407 D23 2.05795 -0.00032 0.00000 0.01077 0.01074 2.06869 D24 1.80703 -0.00073 0.00000 -0.00310 -0.00347 1.80356 D25 0.03870 0.00018 0.00000 0.03281 0.03270 0.07139 D26 2.89410 -0.00001 0.00000 -0.00485 -0.00478 2.88932 D27 2.97503 0.00047 0.00000 0.02595 0.02576 3.00078 D28 -0.45275 0.00028 0.00000 -0.01170 -0.01172 -0.46448 D29 -0.83427 0.00020 0.00000 -0.00018 -0.00013 -0.83440 D30 -2.97240 0.00020 0.00000 0.00008 0.00000 -2.97240 D31 1.26670 0.00034 0.00000 0.00117 0.00104 1.26774 D32 -3.07292 0.00013 0.00000 0.00573 0.00603 -3.06689 D33 1.07213 0.00013 0.00000 0.00599 0.00616 1.07829 D34 -0.97195 0.00027 0.00000 0.00708 0.00720 -0.96475 D35 0.95526 0.00019 0.00000 -0.00661 -0.00637 0.94888 D36 -1.18288 0.00019 0.00000 -0.00635 -0.00624 -1.18912 D37 3.05623 0.00033 0.00000 -0.00526 -0.00520 3.05103 D38 0.07105 -0.00055 0.00000 -0.04543 -0.04525 0.02580 D39 -2.06708 -0.00055 0.00000 -0.04517 -0.04512 -2.11221 D40 2.17202 -0.00041 0.00000 -0.04408 -0.04408 2.12794 D41 -1.83819 0.00015 0.00000 0.04283 0.04346 -1.79473 D42 -0.26022 -0.00013 0.00000 -0.00027 -0.00028 -0.26050 D43 1.50334 -0.00002 0.00000 -0.02946 -0.02867 1.47467 D44 0.15001 0.00026 0.00000 0.04549 0.04596 0.19597 D45 1.72798 -0.00002 0.00000 0.00239 0.00223 1.73021 D46 -2.79165 0.00009 0.00000 -0.02680 -0.02617 -2.81781 D47 2.42419 -0.00006 0.00000 0.04643 0.04703 2.47122 D48 -2.28103 -0.00034 0.00000 0.00332 0.00330 -2.27773 D49 -0.51746 -0.00023 0.00000 -0.02587 -0.02510 -0.54256 D50 2.78573 -0.00039 0.00000 -0.01055 -0.01092 2.77480 D51 1.40211 0.00030 0.00000 0.03095 0.03109 1.43320 D52 2.90234 0.00011 0.00000 -0.01331 -0.01318 2.88916 D53 0.05183 0.00031 0.00000 0.02578 0.02585 0.07768 D54 -0.76486 0.00004 0.00000 -0.06392 -0.06332 -0.82818 D55 2.66781 0.00025 0.00000 -0.02483 -0.02429 2.64353 D56 0.88176 -0.00009 0.00000 -0.01438 -0.01435 0.86741 D57 -1.96875 0.00012 0.00000 0.02471 0.02468 -1.94406 D58 0.72791 -0.00019 0.00000 -0.03438 -0.03488 0.69303 D59 -2.12260 0.00002 0.00000 0.00472 0.00415 -2.11845 D60 2.80595 0.00018 0.00000 0.05744 0.05719 2.86315 D61 -1.46779 0.00016 0.00000 0.06040 0.06019 -1.40760 D62 0.62562 0.00022 0.00000 0.06399 0.06375 0.68937 D63 -0.84340 -0.00005 0.00000 0.00776 0.00781 -0.83560 D64 1.16604 -0.00006 0.00000 0.01071 0.01080 1.17684 D65 -3.02373 -0.00001 0.00000 0.01430 0.01436 -3.00937 D66 1.05959 0.00016 0.00000 0.00724 0.00737 1.06696 D67 3.06903 0.00015 0.00000 0.01019 0.01037 3.07939 D68 -1.12074 0.00020 0.00000 0.01378 0.01392 -1.10682 D69 0.72155 -0.00015 0.00000 0.00070 0.00069 0.72224 D70 2.73099 -0.00017 0.00000 0.00366 0.00369 2.73468 D71 -1.45878 -0.00011 0.00000 0.00725 0.00725 -1.45154 D72 1.38402 -0.00035 0.00000 -0.00785 -0.00803 1.37599 D73 -0.67113 0.00018 0.00000 -0.00053 -0.00035 -0.67147 D74 -2.85619 0.00001 0.00000 0.02040 0.01928 -2.83691 D75 -0.78368 -0.00028 0.00000 -0.01265 -0.01248 -0.79617 D76 -2.83883 0.00024 0.00000 -0.00533 -0.00479 -2.84363 D77 1.25929 0.00007 0.00000 0.01560 0.01483 1.27412 D78 -2.81476 -0.00077 0.00000 -0.02195 -0.02145 -2.83621 D79 1.41327 -0.00025 0.00000 -0.01463 -0.01376 1.39952 D80 -0.77179 -0.00041 0.00000 0.00630 0.00586 -0.76592 D81 0.34408 0.00008 0.00000 0.03332 0.03316 0.37724 D82 2.30959 -0.00050 0.00000 0.01340 0.01318 2.32276 D83 0.18845 -0.00036 0.00000 -0.02994 -0.03001 0.15844 D84 2.32009 -0.00019 0.00000 -0.02886 -0.02887 2.29122 D85 -1.89792 -0.00020 0.00000 -0.02798 -0.02792 -1.92584 D86 -1.99061 0.00003 0.00000 -0.02140 -0.02143 -2.01204 D87 0.14103 0.00020 0.00000 -0.02031 -0.02029 0.12074 D88 2.20621 0.00018 0.00000 -0.01943 -0.01934 2.18687 D89 2.25409 0.00003 0.00000 -0.02504 -0.02513 2.22896 D90 -1.89745 0.00020 0.00000 -0.02395 -0.02399 -1.92144 D91 0.16772 0.00018 0.00000 -0.02307 -0.02304 0.14468 D92 2.24578 0.00018 0.00000 0.02620 0.02620 2.27198 D93 1.76728 0.00037 0.00000 0.03236 0.03223 1.79951 D94 0.29280 -0.00006 0.00000 0.00081 0.00092 0.29372 D95 2.74946 -0.00022 0.00000 -0.04790 -0.04757 2.70189 D96 -3.01298 0.00010 0.00000 0.06266 0.06173 -2.95124 D97 -0.55632 -0.00007 0.00000 0.01395 0.01325 -0.54307 D98 2.62754 -0.00036 0.00000 -0.06364 -0.06328 2.56426 D99 2.40447 -0.00037 0.00000 -0.07230 -0.07226 2.33221 D100 2.60059 -0.00027 0.00000 0.03020 0.02985 2.63044 D101 2.30371 -0.00004 0.00000 0.04017 0.03983 2.34353 D102 -1.45290 -0.00041 0.00000 -0.03329 -0.03334 -1.48624 D103 -1.76882 -0.00039 0.00000 -0.04151 -0.04171 -1.81053 D104 -1.71592 -0.00017 0.00000 -0.02670 -0.02672 -1.74265 D105 -2.03184 -0.00015 0.00000 -0.03492 -0.03509 -2.06694 D106 2.39072 -0.00012 0.00000 -0.04581 -0.04496 2.34576 D107 2.01797 -0.00004 0.00000 -0.06054 -0.06036 1.95761 Item Value Threshold Converged? Maximum Force 0.002822 0.000450 NO RMS Force 0.000409 0.000300 NO Maximum Displacement 0.208329 0.001800 NO RMS Displacement 0.032994 0.001200 NO Predicted change in Energy=-7.931737D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.031082 1.105363 -1.178032 2 8 0 0.611413 5.553857 -1.009464 3 6 0 0.903102 4.405877 -0.892508 4 6 0 0.598259 2.119581 -0.929920 5 8 0 0.089027 3.362770 -1.333991 6 6 0 4.110886 3.869293 -1.268090 7 6 0 3.461729 4.330317 0.054786 8 6 0 3.901186 1.697803 -0.356094 9 6 0 4.347348 2.501324 -1.386544 10 1 0 4.521680 4.595234 -1.943131 11 1 0 4.573212 2.090617 -2.351278 12 1 0 3.852166 0.636729 -0.515674 13 1 0 3.423970 5.405768 0.130730 14 6 0 4.220665 2.130191 1.078165 15 1 0 3.597922 1.594618 1.782797 16 1 0 5.242130 1.823863 1.277995 17 6 0 4.091942 3.669414 1.283424 18 1 0 3.501651 3.886862 2.164916 19 1 0 5.072374 4.103646 1.434316 20 6 0 2.117790 3.740666 -0.373219 21 1 0 2.771883 3.726363 -1.634325 22 6 0 1.854038 2.389990 -0.155625 23 1 0 1.944412 1.901492 0.784394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.489355 0.000000 3 C 3.425688 1.190219 0.000000 4 C 1.188229 3.435223 2.306833 0.000000 5 O 2.263531 2.275756 1.394883 1.402894 0.000000 6 C 4.928714 3.892423 3.273967 3.938832 4.054166 7 C 4.867187 3.279327 2.729404 3.749194 3.773588 8 C 4.000534 5.110642 4.075526 3.378831 4.273284 9 C 4.541182 4.839149 3.966639 3.796037 4.344899 10 H 5.738471 4.132903 3.772767 4.748546 4.640952 11 H 4.793556 5.430502 4.578007 4.221534 4.770866 12 H 3.906279 5.909692 4.800568 3.599772 4.718279 13 H 5.631876 3.038494 2.898546 4.461910 4.176253 14 C 4.867577 5.395033 4.479790 4.141780 4.940463 15 H 4.661355 5.691356 4.724668 4.078283 5.015284 16 H 5.805457 6.370940 5.495912 5.150522 5.978727 17 C 5.396639 4.574117 3.930109 4.416638 4.792517 18 H 5.563892 4.605327 4.045945 4.596844 4.915590 19 H 6.420957 5.289173 4.784170 5.435423 5.748580 20 C 3.456428 2.441647 1.479065 2.290590 2.276349 21 H 3.819664 2.897899 2.122351 2.793309 2.723989 22 C 2.453315 3.504742 2.347568 1.499878 2.334548 23 H 2.854080 4.281890 3.188772 2.190562 3.172592 6 7 8 9 10 6 C 0.000000 7 C 1.544004 0.000000 8 C 2.364546 2.700385 0.000000 9 C 1.393300 2.491379 1.380772 0.000000 10 H 1.073044 2.277137 3.361370 2.173624 0.000000 11 H 2.133244 3.469985 2.141653 1.072570 2.538177 12 H 3.329044 3.757720 1.074126 2.116679 4.260944 13 H 2.188449 1.078790 3.770112 3.404489 2.482506 14 C 2.922574 2.542408 1.531707 2.495712 3.910918 15 H 3.839946 3.238613 2.162747 3.380603 4.872326 16 H 3.456305 3.308833 2.117610 2.891255 4.309896 17 C 2.559401 1.530853 2.571315 2.925473 3.384150 18 H 3.486690 2.156593 3.362604 3.904841 4.291655 19 H 2.877912 2.132759 3.219524 3.324206 3.457177 20 C 2.188555 1.528742 2.711842 2.744763 2.995597 21 H 1.395524 1.921911 2.650331 2.011021 1.977900 22 C 2.918780 2.528599 2.170283 2.782831 3.895458 23 H 3.574708 2.955295 2.274020 3.293458 4.619302 11 12 13 14 15 11 H 0.000000 12 H 2.450130 0.000000 13 H 4.297830 4.831658 0.000000 14 C 3.447744 2.215072 3.501679 0.000000 15 H 4.276422 2.503031 4.157457 1.082198 0.000000 16 H 3.700031 2.560964 4.177556 1.084970 1.735165 17 C 3.991901 3.534321 2.188565 1.558174 2.190481 18 H 4.977022 4.227504 2.539886 2.187213 2.325868 19 H 4.316500 4.160635 2.472265 2.178710 2.930984 20 C 3.558718 3.558480 2.175462 3.020303 3.383004 21 H 2.536626 3.458935 2.522109 3.464727 4.111374 22 C 3.507766 2.682550 3.411979 2.681540 2.726028 23 H 4.096193 2.632362 3.859575 2.306498 1.955780 16 17 18 19 20 16 H 0.000000 17 C 2.174631 0.000000 18 H 2.841102 1.082939 0.000000 19 H 2.291433 1.082854 1.745836 0.000000 20 C 4.020217 2.578143 2.894577 3.482601 0.000000 21 H 4.266525 3.202976 3.872022 3.853720 1.420714 22 C 3.722222 2.952288 3.215613 3.977715 1.393283 23 H 3.335358 2.826034 2.876200 3.880210 2.180066 21 22 23 21 H 0.000000 22 C 2.194285 0.000000 23 H 3.140870 1.063218 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.237354 2.247845 -0.045128 2 8 0 -2.041186 -2.236919 -0.097164 3 6 0 -1.624158 -1.122155 -0.094393 4 6 0 -1.715415 1.182767 -0.116382 5 8 0 -2.438220 -0.003197 0.081486 6 6 0 1.328999 -0.877861 1.297744 7 6 0 1.098754 -1.293905 -0.171216 8 6 0 1.621171 1.292063 0.404913 9 6 0 1.638563 0.463980 1.509680 10 1 0 1.433972 -1.629920 2.055906 11 1 0 1.579844 0.864306 2.503007 12 1 0 1.620434 2.355076 0.559017 13 1 0 0.989561 -2.362209 -0.274134 14 6 0 2.342547 0.814139 -0.858943 15 1 0 2.029874 1.395750 -1.716332 16 1 0 3.397603 1.022790 -0.715824 17 6 0 2.146789 -0.709209 -1.121617 18 1 0 1.852815 -0.882580 -2.149371 19 1 0 3.080048 -1.233542 -0.958292 20 6 0 -0.251888 -0.577939 -0.185703 21 1 0 -0.037872 -0.607922 1.218479 22 6 0 -0.307889 0.788410 -0.452518 23 1 0 0.122965 1.254672 -1.305394 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2874960 0.7572649 0.5882910 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 811.4685210379 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 4.09D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\final project\Dielsalder_react_prod_ENDO_Qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999960 0.006123 0.006347 0.001716 Ang= 1.03 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.534984000 A.U. after 14 cycles NFock= 14 Conv=0.74D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000873919 -0.001148654 -0.000243217 2 8 -0.000460495 0.000668627 -0.000031236 3 6 0.001435794 0.000173693 -0.000441680 4 6 0.001113642 -0.001557915 0.002177864 5 8 0.000024271 0.000644435 -0.000362551 6 6 0.001828390 0.000548768 0.000754801 7 6 -0.001484502 0.001908124 -0.000763882 8 6 -0.003263989 -0.002031263 0.002853608 9 6 0.001761079 0.001249467 -0.003167467 10 1 0.000148890 0.000236377 -0.000059271 11 1 0.000182564 0.000125613 -0.000104613 12 1 0.000280299 -0.000249877 0.000506594 13 1 -0.000008162 0.000474485 0.000457373 14 6 0.001168282 -0.000079592 -0.000059642 15 1 -0.000251497 -0.000095822 -0.000257899 16 1 -0.000000867 0.000053141 0.000115475 17 6 -0.000826727 -0.001140041 -0.000543397 18 1 -0.000129912 -0.000102500 -0.000177582 19 1 0.000074329 -0.000069223 -0.000058772 20 6 0.000238381 0.003233229 0.004810404 21 1 -0.000733767 -0.001201571 -0.003770892 22 6 0.000699395 -0.000027233 -0.001961201 23 1 -0.000921480 -0.001612267 0.000327185 ------------------------------------------------------------------- Cartesian Forces: Max 0.004810404 RMS 0.001345448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004022963 RMS 0.000556280 Search for a saddle point. Step number 99 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 98 99 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02102 0.00032 0.00689 0.00764 0.01217 Eigenvalues --- 0.01488 0.01633 0.01873 0.01930 0.02329 Eigenvalues --- 0.02464 0.02727 0.02846 0.03218 0.03518 Eigenvalues --- 0.03625 0.03938 0.03984 0.04235 0.04352 Eigenvalues --- 0.04427 0.04538 0.05020 0.05976 0.06779 Eigenvalues --- 0.06827 0.07789 0.08072 0.08332 0.09389 Eigenvalues --- 0.11189 0.11673 0.12241 0.12527 0.13883 Eigenvalues --- 0.14085 0.15943 0.16921 0.17512 0.19026 Eigenvalues --- 0.22675 0.23195 0.23814 0.25489 0.25989 Eigenvalues --- 0.26436 0.27557 0.28440 0.29299 0.29583 Eigenvalues --- 0.29731 0.30135 0.30722 0.31171 0.34116 Eigenvalues --- 0.35302 0.35629 0.35787 0.36495 0.45859 Eigenvalues --- 0.56672 0.85664 0.871311000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R17 D40 D39 D38 R21 1 0.27897 -0.21168 -0.20881 -0.20449 -0.19552 R18 R27 A14 D61 D60 1 0.18715 0.17007 -0.15498 -0.15327 -0.15231 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00076 -0.00844 -0.00183 -0.02102 2 R2 0.00071 -0.00124 -0.00116 0.00032 3 R3 -0.02140 -0.02718 -0.00026 0.00689 4 R4 0.00381 0.01110 -0.00031 0.00764 5 R5 -0.01794 0.00307 0.00012 0.01217 6 R6 0.00986 0.00136 -0.00028 0.01488 7 R7 -0.00312 0.01885 -0.00036 0.01633 8 R8 -0.02555 0.03757 0.00062 0.01873 9 R9 0.00053 -0.00015 -0.00021 0.01930 10 R10 -0.02126 0.00172 0.00003 0.02329 11 R11 0.00501 -0.02662 0.00090 0.02464 12 R12 -0.05028 0.00945 0.00075 0.02727 13 R13 -0.23930 -0.12982 0.00012 0.02846 14 R14 -0.01646 -0.09193 0.00060 0.03218 15 R15 0.00340 -0.00766 0.00049 0.03518 16 R16 -0.04071 0.02026 -0.00072 0.03625 17 R17 -0.24024 0.27897 0.00027 0.03938 18 R18 -0.16560 0.18715 0.00001 0.03984 19 R19 0.00054 0.00070 0.00071 0.04235 20 R20 -0.24969 0.11325 -0.00030 0.04352 21 R21 -0.19466 -0.19552 -0.00014 0.04427 22 R22 0.00097 0.00252 -0.00119 0.04538 23 R23 0.00090 -0.00109 -0.00015 0.05020 24 R24 -0.05149 0.00400 0.00041 0.05976 25 R25 0.00095 0.00054 -0.00004 0.06779 26 R26 0.00096 0.00175 -0.00089 0.06827 27 R27 -0.00359 0.17007 0.00002 0.07789 28 R28 0.08082 -0.08639 0.00000 0.08072 29 R29 -0.02821 -0.00849 0.00023 0.08332 30 A1 -0.00984 0.00991 -0.00123 0.09389 31 A2 -0.00711 -0.02121 0.00029 0.11189 32 A3 0.01665 0.01209 0.00033 0.11673 33 A4 -0.01553 0.01249 -0.00036 0.12241 34 A5 -0.01297 0.01102 -0.00049 0.12527 35 A6 0.02830 -0.02209 0.00062 0.13883 36 A7 -0.00175 -0.00434 0.00264 0.14085 37 A8 -0.01214 -0.01381 0.00023 0.15943 38 A9 0.01094 -0.01093 0.00042 0.16921 39 A10 0.00098 -0.00502 0.00110 0.17512 40 A11 -0.01242 -0.02719 0.00069 0.19026 41 A12 -0.00696 0.03904 -0.00058 0.22675 42 A13 0.12325 -0.06988 -0.00044 0.23195 43 A14 0.08281 -0.15498 -0.00129 0.23814 44 A15 -0.02118 0.00538 0.00093 0.25489 45 A16 0.05771 -0.01373 0.00041 0.25989 46 A17 -0.11511 0.05293 -0.00141 0.26436 47 A18 -0.00378 0.04149 0.00083 0.27557 48 A19 -0.00825 0.02483 0.00065 0.28440 49 A20 0.05293 0.05743 0.00013 0.29299 50 A21 0.13538 -0.09771 0.00079 0.29583 51 A22 0.14586 -0.10485 -0.00091 0.29731 52 A23 -0.05228 -0.00116 -0.00044 0.30135 53 A24 -0.04355 -0.01149 -0.00034 0.30722 54 A25 -0.08210 -0.03158 -0.00015 0.31171 55 A26 -0.10831 0.00876 -0.00222 0.34116 56 A27 -0.02618 0.02361 -0.00141 0.35302 57 A28 0.01119 -0.02114 0.00078 0.35629 58 A29 0.01895 -0.00344 0.00184 0.35787 59 A30 0.02503 -0.00803 0.00156 0.36495 60 A31 -0.00378 0.00721 -0.00194 0.45859 61 A32 -0.03554 0.01570 0.00291 0.56672 62 A33 -0.00526 -0.00073 -0.00051 0.85664 63 A34 0.00034 -0.00991 0.00195 0.87131 64 A35 0.02091 -0.00451 0.000001000.00000 65 A36 0.00915 -0.01222 0.000001000.00000 66 A37 -0.01714 0.01370 0.000001000.00000 67 A38 0.01164 -0.00322 0.000001000.00000 68 A39 -0.00091 0.00254 0.000001000.00000 69 A40 -0.00432 0.00180 0.000001000.00000 70 A41 0.00158 -0.00238 0.000001000.00000 71 A42 0.06047 -0.01246 0.000001000.00000 72 A43 -0.07129 -0.00350 0.000001000.00000 73 A44 -0.01177 -0.00894 0.000001000.00000 74 A45 -0.09606 -0.11437 0.000001000.00000 75 A46 -0.02963 0.03011 0.000001000.00000 76 A47 -0.08306 -0.01245 0.000001000.00000 77 A48 -0.00238 0.06139 0.000001000.00000 78 A49 0.04284 0.02721 0.000001000.00000 79 A50 0.06611 0.05316 0.000001000.00000 80 A51 -0.11557 -0.05028 0.000001000.00000 81 A52 -0.03330 0.02993 0.000001000.00000 82 A53 0.06828 0.02179 0.000001000.00000 83 A54 0.01117 -0.02420 0.000001000.00000 84 A55 0.02987 -0.03024 0.000001000.00000 85 A56 0.03497 0.05172 0.000001000.00000 86 A57 -0.06799 -0.09972 0.000001000.00000 87 A58 -0.04494 0.05748 0.000001000.00000 88 A59 -0.02648 0.06805 0.000001000.00000 89 D1 -0.00164 -0.04032 0.000001000.00000 90 D2 0.00415 -0.05430 0.000001000.00000 91 D3 -0.19058 -0.07382 0.000001000.00000 92 D4 -0.00129 0.07861 0.000001000.00000 93 D5 0.00108 0.01722 0.000001000.00000 94 D6 -0.19711 -0.05663 0.000001000.00000 95 D7 -0.00783 0.09580 0.000001000.00000 96 D8 -0.00545 0.03440 0.000001000.00000 97 D9 -0.00086 0.08649 0.000001000.00000 98 D10 0.00466 0.04924 0.000001000.00000 99 D11 0.10494 -0.03383 0.000001000.00000 100 D12 0.00211 -0.07249 0.000001000.00000 101 D13 0.07010 0.02723 0.000001000.00000 102 D14 0.09874 0.00843 0.000001000.00000 103 D15 -0.00408 -0.03023 0.000001000.00000 104 D16 0.06391 0.06949 0.000001000.00000 105 D17 -0.02764 -0.04428 0.000001000.00000 106 D18 0.01791 -0.06147 0.000001000.00000 107 D19 0.08816 -0.09583 0.000001000.00000 108 D20 0.04373 -0.13473 0.000001000.00000 109 D21 -0.02648 0.10983 0.000001000.00000 110 D22 0.01907 0.09264 0.000001000.00000 111 D23 0.08932 0.05828 0.000001000.00000 112 D24 0.04489 0.01938 0.000001000.00000 113 D25 -0.02510 0.02693 0.000001000.00000 114 D26 -0.00870 0.02328 0.000001000.00000 115 D27 -0.02509 -0.13345 0.000001000.00000 116 D28 -0.00869 -0.13710 0.000001000.00000 117 D29 -0.03250 -0.00115 0.000001000.00000 118 D30 -0.02583 -0.00547 0.000001000.00000 119 D31 -0.02493 -0.00835 0.000001000.00000 120 D32 0.00883 -0.00172 0.000001000.00000 121 D33 0.01551 -0.00604 0.000001000.00000 122 D34 0.01640 -0.00892 0.000001000.00000 123 D35 0.05343 -0.03659 0.000001000.00000 124 D36 0.06010 -0.04091 0.000001000.00000 125 D37 0.06100 -0.04379 0.000001000.00000 126 D38 0.08389 -0.20449 0.000001000.00000 127 D39 0.09056 -0.20881 0.000001000.00000 128 D40 0.09146 -0.21168 0.000001000.00000 129 D41 0.13592 0.12360 0.000001000.00000 130 D42 -0.05175 0.02356 0.000001000.00000 131 D43 -0.07400 0.02729 0.000001000.00000 132 D44 0.18874 0.05986 0.000001000.00000 133 D45 0.00107 -0.04017 0.000001000.00000 134 D46 -0.02118 -0.03645 0.000001000.00000 135 D47 0.10702 0.10335 0.000001000.00000 136 D48 -0.08065 0.00332 0.000001000.00000 137 D49 -0.10291 0.00704 0.000001000.00000 138 D50 -0.04306 -0.02413 0.000001000.00000 139 D51 -0.14087 0.15213 0.000001000.00000 140 D52 0.01982 -0.06073 0.000001000.00000 141 D53 0.00483 -0.05366 0.000001000.00000 142 D54 -0.01084 0.08600 0.000001000.00000 143 D55 -0.02582 0.09307 0.000001000.00000 144 D56 -0.01704 0.00987 0.000001000.00000 145 D57 -0.03203 0.01694 0.000001000.00000 146 D58 -0.04624 0.08785 0.000001000.00000 147 D59 -0.06122 0.09492 0.000001000.00000 148 D60 -0.00055 -0.15231 0.000001000.00000 149 D61 0.00391 -0.15327 0.000001000.00000 150 D62 0.00621 -0.14480 0.000001000.00000 151 D63 -0.01737 -0.00271 0.000001000.00000 152 D64 -0.01291 -0.00367 0.000001000.00000 153 D65 -0.01061 0.00480 0.000001000.00000 154 D66 -0.11749 -0.03182 0.000001000.00000 155 D67 -0.11303 -0.03278 0.000001000.00000 156 D68 -0.11072 -0.02432 0.000001000.00000 157 D69 -0.11786 -0.03399 0.000001000.00000 158 D70 -0.11340 -0.03495 0.000001000.00000 159 D71 -0.11109 -0.02648 0.000001000.00000 160 D72 -0.07762 -0.08157 0.000001000.00000 161 D73 0.03125 -0.06854 0.000001000.00000 162 D74 0.00862 -0.09804 0.000001000.00000 163 D75 -0.11601 -0.05646 0.000001000.00000 164 D76 -0.00714 -0.04343 0.000001000.00000 165 D77 -0.02977 -0.07293 0.000001000.00000 166 D78 -0.02484 -0.04235 0.000001000.00000 167 D79 0.08403 -0.02932 0.000001000.00000 168 D80 0.06140 -0.05882 0.000001000.00000 169 D81 0.04395 -0.14728 0.000001000.00000 170 D82 0.02799 -0.06296 0.000001000.00000 171 D83 0.02689 0.10013 0.000001000.00000 172 D84 0.01076 0.11092 0.000001000.00000 173 D85 0.00946 0.11065 0.000001000.00000 174 D86 0.02021 0.10657 0.000001000.00000 175 D87 0.00408 0.11735 0.000001000.00000 176 D88 0.00278 0.11709 0.000001000.00000 177 D89 0.01375 0.11604 0.000001000.00000 178 D90 -0.00238 0.12682 0.000001000.00000 179 D91 -0.00368 0.12656 0.000001000.00000 180 D92 0.07488 -0.00789 0.000001000.00000 181 D93 0.09127 -0.01936 0.000001000.00000 182 D94 0.00069 -0.00408 0.000001000.00000 183 D95 -0.13994 -0.05973 0.000001000.00000 184 D96 0.17590 0.07290 0.000001000.00000 185 D97 0.03528 0.01725 0.000001000.00000 186 D98 -0.16202 -0.03525 0.000001000.00000 187 D99 -0.17284 -0.02033 0.000001000.00000 188 D100 0.08766 0.02639 0.000001000.00000 189 D101 0.10570 0.00484 0.000001000.00000 190 D102 -0.02505 -0.02633 0.000001000.00000 191 D103 -0.03378 -0.00541 0.000001000.00000 192 D104 -0.00584 -0.03464 0.000001000.00000 193 D105 -0.01456 -0.01372 0.000001000.00000 194 D106 -0.09740 -0.06844 0.000001000.00000 195 D107 -0.12189 -0.04553 0.000001000.00000 RFO step: Lambda0=1.580157308D-04 Lambda=-1.24272348D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.587 Iteration 1 RMS(Cart)= 0.03067994 RMS(Int)= 0.00067239 Iteration 2 RMS(Cart)= 0.00058101 RMS(Int)= 0.00037487 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00037487 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.24543 0.00145 0.00000 0.00047 0.00047 2.24589 R2 2.24919 0.00076 0.00000 0.00159 0.00159 2.25078 R3 2.63595 0.00071 0.00000 0.00595 0.00616 2.64210 R4 2.79503 -0.00058 0.00000 -0.01041 -0.01022 2.78480 R5 2.65108 0.00142 0.00000 -0.00473 -0.00485 2.64624 R6 2.83436 -0.00089 0.00000 0.00451 0.00422 2.83858 R7 2.91775 0.00060 0.00000 0.01137 0.01137 2.92911 R8 2.63296 0.00080 0.00000 0.00661 0.00632 2.63927 R9 2.02776 0.00025 0.00000 0.00138 0.00138 2.02914 R10 2.03862 -0.00002 0.00000 -0.00107 -0.00080 2.03782 R11 2.89289 0.00032 0.00000 0.00219 0.00218 2.89507 R12 2.88890 -0.00130 0.00000 -0.00939 -0.00870 2.88021 R13 3.63189 0.00106 0.00000 -0.01230 -0.01213 3.61975 R14 2.60928 0.00402 0.00000 0.01260 0.01233 2.62161 R15 2.02980 0.00021 0.00000 -0.00263 -0.00256 2.02724 R16 2.89451 -0.00072 0.00000 0.00583 0.00608 2.90059 R17 4.10124 -0.00025 0.00000 -0.17964 -0.17950 3.92174 R18 4.29728 0.00025 0.00000 -0.08363 -0.08390 4.21337 R19 2.02686 0.00008 0.00000 0.00037 0.00037 2.02723 R20 4.97444 -0.00004 0.00000 -0.12868 -0.12912 4.84532 R21 4.76610 0.00082 0.00000 -0.01200 -0.01243 4.75367 R22 2.04506 0.00002 0.00000 0.00073 0.00073 2.04579 R23 2.05030 0.00001 0.00000 -0.00152 -0.00152 2.04878 R24 2.94452 0.00003 0.00000 -0.00077 -0.00050 2.94402 R25 2.04646 -0.00009 0.00000 0.00013 0.00013 2.04659 R26 2.04630 0.00003 0.00000 0.00030 0.00030 2.04660 R27 2.68476 0.00209 0.00000 0.10252 0.10254 2.78730 R28 2.63292 0.00284 0.00000 -0.00841 -0.00811 2.62481 R29 2.00919 0.00045 0.00000 0.00612 0.00648 2.01567 A1 2.14974 -0.00002 0.00000 -0.00774 -0.00789 2.14186 A2 2.30441 0.00051 0.00000 0.00416 0.00402 2.30843 A3 1.82770 -0.00049 0.00000 0.00396 0.00421 1.83192 A4 2.12114 0.00015 0.00000 0.00825 0.00847 2.12961 A5 2.29338 0.00047 0.00000 -0.00072 -0.00049 2.29289 A6 1.86799 -0.00062 0.00000 -0.00722 -0.00770 1.86029 A7 1.93871 0.00088 0.00000 0.00305 0.00305 1.94176 A8 2.02345 0.00023 0.00000 -0.00329 -0.00347 2.01998 A9 2.09203 -0.00016 0.00000 -0.00434 -0.00474 2.08728 A10 2.14811 -0.00001 0.00000 -0.00138 -0.00185 2.14625 A11 1.95271 -0.00020 0.00000 -0.00055 -0.00086 1.95185 A12 1.96671 -0.00069 0.00000 -0.01241 -0.01251 1.95420 A13 1.58536 0.00121 0.00000 0.00657 0.00679 1.59216 A14 0.80109 0.00072 0.00000 -0.02949 -0.02939 0.77170 A15 1.96958 0.00064 0.00000 0.00456 0.00459 1.97416 A16 1.95353 0.00004 0.00000 0.00944 0.00939 1.96292 A17 2.00434 -0.00097 0.00000 -0.00787 -0.00775 1.99659 A18 2.37095 -0.00054 0.00000 -0.00665 -0.00745 2.36350 A19 2.07001 0.00023 0.00000 0.00694 0.00653 2.07654 A20 2.05684 -0.00036 0.00000 -0.01912 -0.01960 2.03724 A21 1.76005 0.00046 0.00000 0.02389 0.02415 1.78420 A22 2.21455 0.00055 0.00000 0.03998 0.04041 2.25496 A23 2.01252 -0.00008 0.00000 -0.00785 -0.00773 2.00479 A24 1.86057 0.00008 0.00000 -0.01165 -0.01135 1.84923 A25 1.59101 -0.00024 0.00000 0.02153 0.02136 1.61237 A26 1.24989 -0.00015 0.00000 0.01963 0.01983 1.26972 A27 2.04100 -0.00047 0.00000 -0.00827 -0.00845 2.03255 A28 2.08078 -0.00002 0.00000 -0.00367 -0.00371 2.07707 A29 2.11351 0.00051 0.00000 0.00505 0.00501 2.11853 A30 1.92832 -0.00024 0.00000 -0.00572 -0.00565 1.92267 A31 1.86411 0.00032 0.00000 0.00688 0.00690 1.87101 A32 1.96598 -0.00030 0.00000 -0.00365 -0.00383 1.96215 A33 1.85679 0.00000 0.00000 0.00348 0.00347 1.86026 A34 1.93432 0.00023 0.00000 -0.00165 -0.00165 1.93267 A35 1.90966 0.00002 0.00000 0.00150 0.00156 1.91122 A36 1.93345 0.00116 0.00000 -0.00034 -0.00072 1.93273 A37 1.92006 -0.00038 0.00000 0.00166 0.00173 1.92179 A38 1.88752 -0.00034 0.00000 -0.00145 -0.00130 1.88622 A39 1.92902 -0.00038 0.00000 0.00019 0.00045 1.92946 A40 1.91738 -0.00037 0.00000 -0.00119 -0.00122 1.91616 A41 1.87505 0.00028 0.00000 0.00113 0.00106 1.87611 A42 2.27418 -0.00006 0.00000 0.01675 0.01530 2.28947 A43 1.64184 -0.00045 0.00000 -0.02149 -0.02089 1.62095 A44 1.91279 0.00005 0.00000 0.00161 0.00042 1.91321 A45 1.41786 0.00031 0.00000 -0.03281 -0.03261 1.38525 A46 2.09048 0.00004 0.00000 -0.00928 -0.01024 2.08025 A47 3.55463 -0.00040 0.00000 -0.01988 -0.02047 3.53415 A48 1.82887 -0.00034 0.00000 -0.02988 -0.03007 1.79879 A49 0.90454 -0.00088 0.00000 -0.00626 -0.00662 0.89792 A50 1.03691 -0.00072 0.00000 0.00256 0.00232 1.03924 A51 2.32480 0.00011 0.00000 -0.04357 -0.04387 2.28094 A52 1.82621 0.00026 0.00000 0.01002 0.01080 1.83701 A53 2.03170 -0.00081 0.00000 -0.04429 -0.04463 1.98707 A54 1.68726 0.00012 0.00000 0.04035 0.04067 1.72792 A55 1.42524 0.00017 0.00000 0.03880 0.03843 1.46367 A56 3.85790 -0.00055 0.00000 -0.03427 -0.03383 3.82407 A57 3.81067 0.00001 0.00000 0.02252 0.02374 3.83441 A58 1.23543 -0.00027 0.00000 -0.05351 -0.05321 1.18221 A59 1.41588 -0.00002 0.00000 -0.03541 -0.03462 1.38126 D1 -3.01920 0.00020 0.00000 -0.01312 -0.01328 -3.03249 D2 0.17180 0.00006 0.00000 -0.02051 -0.02044 0.15136 D3 -0.12388 -0.00012 0.00000 -0.06595 -0.06638 -0.19027 D4 -1.55431 -0.00015 0.00000 -0.00390 -0.00385 -1.55817 D5 2.90001 0.00019 0.00000 0.02598 0.02622 2.92622 D6 2.96202 0.00002 0.00000 -0.05811 -0.05874 2.90328 D7 1.53159 -0.00001 0.00000 0.00393 0.00379 1.53538 D8 -0.29727 0.00033 0.00000 0.03382 0.03386 -0.26341 D9 3.10814 -0.00004 0.00000 0.00982 0.00961 3.11775 D10 0.00174 -0.00012 0.00000 0.00177 0.00173 0.00346 D11 1.00312 -0.00029 0.00000 -0.03358 -0.03295 0.97017 D12 2.99633 0.00026 0.00000 0.00934 0.00955 3.00588 D13 -0.81434 0.00026 0.00000 -0.01318 -0.01419 -0.82853 D14 -2.17846 -0.00021 0.00000 -0.02421 -0.02382 -2.20228 D15 -0.18525 0.00035 0.00000 0.01871 0.01868 -0.16657 D16 2.28727 0.00034 0.00000 -0.00380 -0.00506 2.28221 D17 3.01391 0.00014 0.00000 0.00572 0.00569 3.01960 D18 0.77259 0.00002 0.00000 0.01040 0.01059 0.78318 D19 -1.27784 0.00067 0.00000 0.01888 0.01886 -1.25898 D20 -1.54297 0.00037 0.00000 -0.00125 -0.00167 -1.54463 D21 0.07725 -0.00017 0.00000 0.05232 0.05229 0.12954 D22 -2.16407 -0.00029 0.00000 0.05700 0.05719 -2.10689 D23 2.06869 0.00036 0.00000 0.06548 0.06545 2.13414 D24 1.80356 0.00006 0.00000 0.04535 0.04493 1.84849 D25 0.07139 -0.00048 0.00000 0.02155 0.02146 0.09285 D26 2.88932 -0.00032 0.00000 -0.00004 -0.00001 2.88931 D27 3.00078 -0.00017 0.00000 -0.02710 -0.02725 2.97353 D28 -0.46448 -0.00002 0.00000 -0.04869 -0.04872 -0.51320 D29 -0.83440 -0.00035 0.00000 -0.01930 -0.01943 -0.85383 D30 -2.97240 -0.00040 0.00000 -0.02045 -0.02069 -2.99309 D31 1.26774 -0.00032 0.00000 -0.02189 -0.02218 1.24557 D32 -3.06689 -0.00003 0.00000 -0.01179 -0.01146 -3.07835 D33 1.07829 -0.00007 0.00000 -0.01294 -0.01272 1.06557 D34 -0.96475 0.00000 0.00000 -0.01437 -0.01421 -0.97896 D35 0.94888 0.00022 0.00000 -0.02242 -0.02215 0.92673 D36 -1.18912 0.00017 0.00000 -0.02357 -0.02341 -1.21253 D37 3.05103 0.00025 0.00000 -0.02501 -0.02490 3.02613 D38 0.02580 0.00019 0.00000 -0.07296 -0.07271 -0.04691 D39 -2.11221 0.00015 0.00000 -0.07410 -0.07397 -2.18617 D40 2.12794 0.00022 0.00000 -0.07554 -0.07546 2.05249 D41 -1.79473 -0.00002 0.00000 0.05718 0.05785 -1.73688 D42 -0.26050 -0.00034 0.00000 -0.00242 -0.00217 -0.26266 D43 1.47467 -0.00036 0.00000 -0.04348 -0.04287 1.43180 D44 0.19597 0.00031 0.00000 0.06136 0.06190 0.25787 D45 1.73021 -0.00001 0.00000 0.00177 0.00189 1.73209 D46 -2.81781 -0.00003 0.00000 -0.03929 -0.03882 -2.85663 D47 2.47122 0.00037 0.00000 0.06962 0.07025 2.54147 D48 -2.27773 0.00005 0.00000 0.01003 0.01023 -2.26750 D49 -0.54256 0.00003 0.00000 -0.03104 -0.03047 -0.57304 D50 2.77480 -0.00021 0.00000 -0.01443 -0.01465 2.76016 D51 1.43320 -0.00049 0.00000 0.03873 0.03858 1.47178 D52 2.88916 0.00031 0.00000 -0.00678 -0.00658 2.88258 D53 0.07768 0.00025 0.00000 0.01701 0.01724 0.09492 D54 -0.82818 -0.00010 0.00000 -0.04572 -0.04545 -0.87363 D55 2.64353 -0.00016 0.00000 -0.02192 -0.02163 2.62189 D56 0.86741 -0.00022 0.00000 -0.01240 -0.01287 0.85454 D57 -1.94406 -0.00028 0.00000 0.01140 0.01095 -1.93312 D58 0.69303 -0.00029 0.00000 -0.01355 -0.01366 0.67937 D59 -2.11845 -0.00034 0.00000 0.01025 0.01016 -2.10829 D60 2.86315 0.00026 0.00000 0.02714 0.02691 2.89006 D61 -1.40760 0.00031 0.00000 0.03216 0.03194 -1.37566 D62 0.68937 0.00036 0.00000 0.03637 0.03613 0.72550 D63 -0.83560 -0.00003 0.00000 -0.00556 -0.00551 -0.84110 D64 1.17684 0.00001 0.00000 -0.00054 -0.00048 1.17636 D65 -3.00937 0.00007 0.00000 0.00368 0.00371 -3.00566 D66 1.06696 -0.00008 0.00000 -0.00916 -0.00892 1.05803 D67 3.07939 -0.00003 0.00000 -0.00413 -0.00389 3.07550 D68 -1.10682 0.00003 0.00000 0.00008 0.00029 -1.10652 D69 0.72224 -0.00033 0.00000 -0.02734 -0.02737 0.69487 D70 2.73468 -0.00028 0.00000 -0.02232 -0.02234 2.71234 D71 -1.45154 -0.00022 0.00000 -0.01811 -0.01815 -1.46969 D72 1.37599 0.00087 0.00000 0.02305 0.02279 1.39878 D73 -0.67147 0.00029 0.00000 -0.01024 -0.00975 -0.68123 D74 -2.83691 -0.00007 0.00000 -0.01625 -0.01678 -2.85369 D75 -0.79617 0.00035 0.00000 0.00851 0.00848 -0.78769 D76 -2.84363 -0.00023 0.00000 -0.02478 -0.02407 -2.86769 D77 1.27412 -0.00059 0.00000 -0.03079 -0.03109 1.24303 D78 -2.83621 0.00051 0.00000 0.01142 0.01140 -2.82481 D79 1.39952 -0.00008 0.00000 -0.02187 -0.02115 1.37837 D80 -0.76592 -0.00043 0.00000 -0.02788 -0.02817 -0.79410 D81 0.37724 0.00004 0.00000 -0.01040 -0.01103 0.36622 D82 2.32276 -0.00054 0.00000 -0.02355 -0.02348 2.29929 D83 0.15844 -0.00023 0.00000 -0.00316 -0.00312 0.15532 D84 2.29122 -0.00018 0.00000 -0.00115 -0.00111 2.29012 D85 -1.92584 -0.00030 0.00000 -0.00038 -0.00028 -1.92612 D86 -2.01204 0.00014 0.00000 0.00835 0.00836 -2.00368 D87 0.12074 0.00019 0.00000 0.01036 0.01037 0.13112 D88 2.18687 0.00007 0.00000 0.01113 0.01120 2.19807 D89 2.22896 -0.00001 0.00000 0.00417 0.00415 2.23311 D90 -1.92144 0.00004 0.00000 0.00618 0.00616 -1.91528 D91 0.14468 -0.00008 0.00000 0.00694 0.00699 0.15167 D92 2.27198 -0.00001 0.00000 0.02122 0.02138 2.29336 D93 1.79951 -0.00013 0.00000 0.02306 0.02305 1.82257 D94 0.29372 -0.00017 0.00000 -0.03106 -0.03117 0.26255 D95 2.70189 0.00014 0.00000 -0.05479 -0.05406 2.64783 D96 -2.95124 0.00010 0.00000 0.05161 0.05056 -2.90069 D97 -0.54307 0.00040 0.00000 0.02787 0.02766 -0.51540 D98 2.56426 -0.00007 0.00000 -0.06983 -0.06902 2.49525 D99 2.33221 0.00010 0.00000 -0.07122 -0.07053 2.26168 D100 2.63044 -0.00017 0.00000 0.01632 0.01616 2.64661 D101 2.34353 0.00002 0.00000 0.02286 0.02269 2.36622 D102 -1.48624 -0.00004 0.00000 -0.02997 -0.03005 -1.51629 D103 -1.81053 -0.00002 0.00000 -0.03580 -0.03600 -1.84653 D104 -1.74265 0.00009 0.00000 -0.02571 -0.02582 -1.76846 D105 -2.06694 0.00012 0.00000 -0.03153 -0.03177 -2.09870 D106 2.34576 -0.00001 0.00000 -0.04122 -0.04160 2.30417 D107 1.95761 0.00003 0.00000 -0.05110 -0.05169 1.90591 Item Value Threshold Converged? Maximum Force 0.004023 0.000450 NO RMS Force 0.000556 0.000300 NO Maximum Displacement 0.186965 0.001800 NO RMS Displacement 0.030679 0.001200 NO Predicted change in Energy=-5.657592D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.114111 1.064159 -1.198819 2 8 0 0.588398 5.529196 -1.032520 3 6 0 0.905626 4.389453 -0.894758 4 6 0 0.645758 2.094721 -0.938494 5 8 0 0.118932 3.326010 -1.347524 6 6 0 4.097926 3.879780 -1.265863 7 6 0 3.459996 4.346925 0.067323 8 6 0 3.830337 1.711304 -0.356047 9 6 0 4.313146 2.505084 -1.386291 10 1 0 4.552567 4.601766 -1.917804 11 1 0 4.527562 2.094922 -2.354083 12 1 0 3.753228 0.652205 -0.508363 13 1 0 3.433055 5.422229 0.143920 14 6 0 4.202228 2.132565 1.072320 15 1 0 3.580538 1.611085 1.788943 16 1 0 5.220194 1.803874 1.248754 17 6 0 4.109790 3.673741 1.280432 18 1 0 3.549266 3.903176 2.178252 19 1 0 5.103212 4.087508 1.402206 20 6 0 2.112633 3.757580 -0.333040 21 1 0 2.807627 3.756191 -1.634016 22 6 0 1.884180 2.400434 -0.145281 23 1 0 1.929556 1.897730 0.794383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.493235 0.000000 3 C 3.431695 1.191061 0.000000 4 C 1.188476 3.436240 2.309814 0.000000 5 O 2.266739 2.274567 1.398141 1.400330 0.000000 6 C 4.878831 3.884817 3.253961 3.900137 4.018174 7 C 4.855369 3.294464 2.729875 3.742195 3.769187 8 C 3.865151 5.054115 4.002077 3.260030 4.167113 9 C 4.443344 4.810837 3.924748 3.717346 4.273975 10 H 5.721144 4.166351 3.793663 4.744205 4.648644 11 H 4.677142 5.390526 4.529120 4.131863 4.686658 12 H 3.726876 5.837459 4.714357 3.452859 4.589284 13 H 5.640134 3.080183 2.921195 4.473585 4.195469 14 C 4.797111 5.387691 4.453148 4.085742 4.894208 15 H 4.608901 5.680242 4.698589 4.035561 4.976054 16 H 5.710506 6.366770 5.467665 5.078790 5.922874 17 C 5.377923 4.603548 3.938319 4.406411 4.791035 18 H 5.591504 4.660443 4.082730 4.627632 4.952920 19 H 6.387261 5.328217 4.794470 5.414700 5.743165 20 C 3.463840 2.439505 1.473654 2.298565 2.278218 21 H 3.832944 2.903501 2.136617 2.813878 2.737922 22 C 2.455345 3.500770 2.339975 1.502111 2.327699 23 H 2.821974 4.280633 3.179672 2.165596 3.147398 6 7 8 9 10 6 C 0.000000 7 C 1.550020 0.000000 8 C 2.366781 2.694975 0.000000 9 C 1.396643 2.496645 1.387297 0.000000 10 H 1.073774 2.280216 3.363847 2.176213 0.000000 11 H 2.134134 3.474826 2.150682 1.072767 2.544648 12 H 3.333145 3.750780 1.072771 2.125423 4.269016 13 H 2.192873 1.078366 3.765470 3.409669 2.485391 14 C 2.920743 2.542502 1.534926 2.489145 3.893653 15 H 3.840118 3.234707 2.161811 3.379062 4.860966 16 H 3.448503 3.310768 2.125008 2.873655 4.277969 17 C 2.554645 1.532005 2.570470 2.918651 3.359463 18 H 3.487621 2.158913 3.362436 3.904375 4.274613 19 H 2.858731 2.132925 3.218386 3.302118 3.404429 20 C 2.196925 1.524140 2.671756 2.742325 3.029423 21 H 1.347472 1.915491 2.619294 1.973126 1.959681 22 C 2.888743 2.513409 2.075295 2.729640 3.886899 23 H 3.588169 2.978157 2.229621 3.287205 4.641977 11 12 13 14 15 11 H 0.000000 12 H 2.467328 0.000000 13 H 4.302201 4.825050 0.000000 14 C 3.442020 2.211702 3.503633 0.000000 15 H 4.277338 2.495373 4.153634 1.082584 0.000000 16 H 3.680337 2.562380 4.184139 1.084168 1.737079 17 C 3.984583 3.529392 2.192450 1.557909 2.189348 18 H 4.976837 4.222359 2.541561 2.187352 2.325129 19 H 4.290860 4.156205 2.480764 2.177705 2.932708 20 C 3.561029 3.516482 2.177627 2.997018 3.356337 21 H 2.497296 3.434528 2.515532 3.450410 4.112849 22 C 3.458267 2.584854 3.407917 2.632044 2.691083 23 H 4.086729 2.564032 3.886606 2.301616 1.948604 16 17 18 19 20 16 H 0.000000 17 C 2.174950 0.000000 18 H 2.839549 1.083009 0.000000 19 H 2.291772 1.083014 1.746704 0.000000 20 C 3.996996 2.568843 2.896843 3.473254 0.000000 21 H 4.235845 3.193186 3.886518 3.820750 1.474978 22 C 3.664452 2.933822 3.229482 3.950076 1.388989 23 H 3.323185 2.853748 2.925810 3.903417 2.182577 21 22 23 21 H 0.000000 22 C 2.215212 0.000000 23 H 3.181510 1.066649 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.187073 2.255566 -0.041060 2 8 0 -2.049924 -2.235236 -0.096253 3 6 0 -1.613221 -1.127172 -0.106706 4 6 0 -1.685010 1.181468 -0.123050 5 8 0 -2.416149 0.003297 0.072581 6 6 0 1.305490 -0.872091 1.309037 7 6 0 1.110119 -1.306389 -0.166015 8 6 0 1.532473 1.296751 0.389114 9 6 0 1.579816 0.482340 1.511205 10 1 0 1.457700 -1.618462 2.065841 11 1 0 1.493714 0.888556 2.500347 12 1 0 1.495762 2.360823 0.520415 13 1 0 1.022600 -2.377026 -0.260624 14 6 0 2.321496 0.824940 -0.840046 15 1 0 2.017406 1.384026 -1.715797 16 1 0 3.363540 1.067369 -0.664563 17 6 0 2.178090 -0.706692 -1.086255 18 1 0 1.930415 -0.903693 -2.121994 19 1 0 3.118445 -1.201371 -0.876624 20 6 0 -0.240998 -0.603801 -0.228128 21 1 0 -0.019256 -0.638788 1.229667 22 6 0 -0.282856 0.764356 -0.464106 23 1 0 0.112455 1.247290 -1.329116 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2862093 0.7728944 0.5959899 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.2559859581 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 4.05D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\final project\Dielsalder_react_prod_ENDO_Qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.001528 0.004185 -0.000998 Ang= 0.52 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.535227896 A.U. after 14 cycles NFock= 14 Conv=0.76D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000337233 -0.000332232 0.000535388 2 8 -0.000571449 0.001025315 -0.000420126 3 6 0.002893223 0.001195059 0.000989401 4 6 0.000818644 0.003530963 -0.001871020 5 8 -0.001584519 -0.001760948 -0.000804590 6 6 -0.000253558 0.002079426 0.002350143 7 6 0.002046880 -0.000011323 -0.000561765 8 6 -0.001175132 0.000141238 0.002213491 9 6 0.001959687 -0.001914133 -0.002347498 10 1 -0.000731723 -0.000229100 -0.000468752 11 1 0.000253286 -0.000168161 0.000052818 12 1 0.001243397 -0.001493042 -0.000788610 13 1 -0.000160266 0.000469743 0.000642933 14 6 0.001111738 -0.000103702 0.000304267 15 1 0.000090182 -0.000049202 -0.000106631 16 1 0.000099549 -0.000049708 -0.000050118 17 6 -0.000665083 0.000101267 0.000184939 18 1 -0.000146726 -0.000144903 -0.000207011 19 1 -0.000064376 0.000001545 0.000181580 20 6 -0.005504446 0.005116690 0.003497821 21 1 0.000787123 -0.000111944 -0.006309326 22 6 -0.001017164 -0.007989014 0.002190127 23 1 0.000907968 0.000696167 0.000792539 ------------------------------------------------------------------- Cartesian Forces: Max 0.007989014 RMS 0.001934300 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004017847 RMS 0.000663502 Search for a saddle point. Step number 100 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 99 100 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02124 -0.00019 0.00725 0.00770 0.01210 Eigenvalues --- 0.01500 0.01647 0.01898 0.01936 0.02326 Eigenvalues --- 0.02488 0.02809 0.02843 0.03206 0.03503 Eigenvalues --- 0.03684 0.03921 0.03980 0.04234 0.04346 Eigenvalues --- 0.04413 0.04537 0.04999 0.05934 0.06737 Eigenvalues --- 0.06834 0.07788 0.08068 0.08348 0.09383 Eigenvalues --- 0.11125 0.11642 0.12233 0.12389 0.13814 Eigenvalues --- 0.14085 0.15995 0.16828 0.17586 0.18949 Eigenvalues --- 0.22677 0.23194 0.23796 0.25519 0.25839 Eigenvalues --- 0.26391 0.27594 0.28395 0.29319 0.29572 Eigenvalues --- 0.29712 0.30124 0.30723 0.31168 0.34117 Eigenvalues --- 0.35293 0.35630 0.35781 0.36491 0.45875 Eigenvalues --- 0.56922 0.85671 0.871371000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R17 D40 D39 D38 R21 1 0.25964 -0.22033 -0.21728 -0.21321 -0.19753 R27 R18 A14 D51 D81 1 0.18655 0.17203 -0.15850 0.15778 -0.14696 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00097 -0.00842 -0.00027 -0.02124 2 R2 0.00088 -0.00083 -0.00096 -0.00019 3 R3 -0.02080 -0.02404 0.00029 0.00725 4 R4 0.00493 0.00729 -0.00001 0.00770 5 R5 -0.01894 -0.00038 -0.00005 0.01210 6 R6 0.00839 0.00428 0.00036 0.01500 7 R7 -0.00427 0.01796 0.00032 0.01647 8 R8 -0.02503 0.03802 -0.00016 0.01898 9 R9 0.00065 -0.00025 0.00018 0.01936 10 R10 -0.01896 0.00353 0.00035 0.02326 11 R11 0.00524 -0.02668 -0.00035 0.02488 12 R12 -0.04345 0.01295 -0.00099 0.02809 13 R13 -0.24002 -0.12829 0.00035 0.02843 14 R14 -0.01406 -0.09099 0.00033 0.03206 15 R15 0.00425 -0.00653 0.00035 0.03503 16 R16 -0.04097 0.02198 0.00099 0.03684 17 R17 -0.23809 0.25964 -0.00022 0.03921 18 R18 -0.16914 0.17203 0.00007 0.03980 19 R19 0.00068 0.00072 -0.00016 0.04234 20 R20 -0.25790 0.09765 0.00043 0.04346 21 R21 -0.20454 -0.19753 0.00022 0.04413 22 R22 0.00122 0.00254 0.00046 0.04537 23 R23 0.00118 -0.00117 -0.00011 0.04999 24 R24 -0.05212 0.00487 0.00044 0.05934 25 R25 0.00121 0.00045 -0.00041 0.06737 26 R26 0.00122 0.00167 -0.00151 0.06834 27 R27 -0.01447 0.18655 0.00060 0.07788 28 R28 0.08071 -0.08241 0.00029 0.08068 29 R29 -0.03174 -0.00913 0.00124 0.08348 30 A1 -0.01118 0.00806 -0.00031 0.09383 31 A2 -0.00780 -0.01902 -0.00226 0.11125 32 A3 0.01861 0.01162 -0.00285 0.11642 33 A4 -0.01511 0.01285 -0.00110 0.12233 34 A5 -0.01166 0.00793 -0.00069 0.12389 35 A6 0.02655 -0.01971 -0.00010 0.13814 36 A7 -0.00174 -0.00506 0.00389 0.14085 37 A8 -0.01423 -0.01460 0.00195 0.15995 38 A9 0.01366 -0.01388 0.00097 0.16828 39 A10 0.00053 -0.00921 0.00133 0.17586 40 A11 -0.01404 -0.02775 0.00064 0.18949 41 A12 -0.00554 0.03999 -0.00010 0.22677 42 A13 0.12318 -0.06788 -0.00041 0.23194 43 A14 0.08795 -0.15850 -0.00049 0.23796 44 A15 -0.02239 0.00301 -0.00013 0.25519 45 A16 0.05761 -0.01275 -0.00001 0.25839 46 A17 -0.11349 0.05312 -0.00004 0.26391 47 A18 0.00841 0.03808 0.00196 0.27594 48 A19 -0.00892 0.02585 0.00072 0.28395 49 A20 0.05202 0.05696 0.00011 0.29319 50 A21 0.13469 -0.09429 0.00075 0.29572 51 A22 0.14635 -0.10109 -0.00084 0.29712 52 A23 -0.05289 0.00061 -0.00017 0.30124 53 A24 -0.04327 -0.01259 -0.00030 0.30723 54 A25 -0.08053 -0.02970 -0.00014 0.31168 55 A26 -0.10463 0.01073 -0.00095 0.34117 56 A27 -0.02460 0.02306 -0.00110 0.35293 57 A28 0.01092 -0.02150 -0.00011 0.35630 58 A29 0.01907 -0.00395 0.00070 0.35781 59 A30 0.02403 -0.00863 0.00177 0.36491 60 A31 -0.00249 0.00763 -0.00039 0.45875 61 A32 -0.03617 0.01533 0.00491 0.56922 62 A33 -0.00539 -0.00022 0.00083 0.85671 63 A34 0.00135 -0.01033 0.00166 0.87137 64 A35 0.02029 -0.00399 0.000001000.00000 65 A36 0.00954 -0.01253 0.000001000.00000 66 A37 -0.01626 0.01404 0.000001000.00000 67 A38 0.01048 -0.00340 0.000001000.00000 68 A39 -0.00112 0.00234 0.000001000.00000 69 A40 -0.00431 0.00206 0.000001000.00000 70 A41 0.00166 -0.00231 0.000001000.00000 71 A42 0.05359 -0.01419 0.000001000.00000 72 A43 -0.07139 -0.00623 0.000001000.00000 73 A44 -0.01605 -0.00711 0.000001000.00000 74 A45 -0.09295 -0.11607 0.000001000.00000 75 A46 -0.03360 0.02335 0.000001000.00000 76 A47 -0.08744 -0.01335 0.000001000.00000 77 A48 0.00164 0.05772 0.000001000.00000 78 A49 0.04238 0.02277 0.000001000.00000 79 A50 0.06853 0.05067 0.000001000.00000 80 A51 -0.11040 -0.05606 0.000001000.00000 81 A52 -0.02958 0.02631 0.000001000.00000 82 A53 0.05993 0.02339 0.000001000.00000 83 A54 0.01078 -0.01727 0.000001000.00000 84 A55 0.02804 -0.02836 0.000001000.00000 85 A56 0.03035 0.04970 0.000001000.00000 86 A57 -0.06931 -0.09377 0.000001000.00000 87 A58 -0.04287 0.05454 0.000001000.00000 88 A59 -0.02056 0.06468 0.000001000.00000 89 D1 -0.00361 -0.04366 0.000001000.00000 90 D2 0.00438 -0.05714 0.000001000.00000 91 D3 -0.18969 -0.08140 0.000001000.00000 92 D4 0.00429 0.07722 0.000001000.00000 93 D5 0.00265 0.01950 0.000001000.00000 94 D6 -0.19878 -0.06499 0.000001000.00000 95 D7 -0.00480 0.09363 0.000001000.00000 96 D8 -0.00644 0.03591 0.000001000.00000 97 D9 -0.00274 0.08826 0.000001000.00000 98 D10 0.00518 0.05226 0.000001000.00000 99 D11 0.10028 -0.03352 0.000001000.00000 100 D12 0.00278 -0.07198 0.000001000.00000 101 D13 0.07209 0.02179 0.000001000.00000 102 D14 0.09135 0.00718 0.000001000.00000 103 D15 -0.00615 -0.03127 0.000001000.00000 104 D16 0.06316 0.06250 0.000001000.00000 105 D17 -0.02745 -0.04526 0.000001000.00000 106 D18 0.01916 -0.05943 0.000001000.00000 107 D19 0.08844 -0.09570 0.000001000.00000 108 D20 0.03747 -0.14094 0.000001000.00000 109 D21 -0.02721 0.11263 0.000001000.00000 110 D22 0.01939 0.09847 0.000001000.00000 111 D23 0.08867 0.06219 0.000001000.00000 112 D24 0.03770 0.01696 0.000001000.00000 113 D25 -0.02827 0.03084 0.000001000.00000 114 D26 -0.00826 0.02303 0.000001000.00000 115 D27 -0.02653 -0.13372 0.000001000.00000 116 D28 -0.00652 -0.14154 0.000001000.00000 117 D29 -0.03226 -0.00308 0.000001000.00000 118 D30 -0.02618 -0.00716 0.000001000.00000 119 D31 -0.02522 -0.01020 0.000001000.00000 120 D32 0.01037 -0.00141 0.000001000.00000 121 D33 0.01645 -0.00549 0.000001000.00000 122 D34 0.01741 -0.00853 0.000001000.00000 123 D35 0.05601 -0.03622 0.000001000.00000 124 D36 0.06209 -0.04030 0.000001000.00000 125 D37 0.06304 -0.04334 0.000001000.00000 126 D38 0.08908 -0.21321 0.000001000.00000 127 D39 0.09516 -0.21728 0.000001000.00000 128 D40 0.09611 -0.22033 0.000001000.00000 129 D41 0.13562 0.13275 0.000001000.00000 130 D42 -0.05923 0.02405 0.000001000.00000 131 D43 -0.07227 0.02430 0.000001000.00000 132 D44 0.18933 0.06803 0.000001000.00000 133 D45 -0.00553 -0.04066 0.000001000.00000 134 D46 -0.01857 -0.04041 0.000001000.00000 135 D47 0.10558 0.11005 0.000001000.00000 136 D48 -0.08927 0.00135 0.000001000.00000 137 D49 -0.10231 0.00160 0.000001000.00000 138 D50 -0.05105 -0.03004 0.000001000.00000 139 D51 -0.14778 0.15778 0.000001000.00000 140 D52 0.02401 -0.06302 0.000001000.00000 141 D53 0.00551 -0.05148 0.000001000.00000 142 D54 -0.01021 0.07640 0.000001000.00000 143 D55 -0.02871 0.08794 0.000001000.00000 144 D56 -0.01467 0.00772 0.000001000.00000 145 D57 -0.03317 0.01926 0.000001000.00000 146 D58 -0.04106 0.08772 0.000001000.00000 147 D59 -0.05956 0.09927 0.000001000.00000 148 D60 0.00129 -0.14475 0.000001000.00000 149 D61 0.00600 -0.14525 0.000001000.00000 150 D62 0.00773 -0.13594 0.000001000.00000 151 D63 -0.01805 -0.00323 0.000001000.00000 152 D64 -0.01335 -0.00373 0.000001000.00000 153 D65 -0.01162 0.00558 0.000001000.00000 154 D66 -0.11777 -0.03217 0.000001000.00000 155 D67 -0.11307 -0.03268 0.000001000.00000 156 D68 -0.11134 -0.02336 0.000001000.00000 157 D69 -0.12003 -0.03467 0.000001000.00000 158 D70 -0.11532 -0.03518 0.000001000.00000 159 D71 -0.11360 -0.02587 0.000001000.00000 160 D72 -0.07208 -0.08392 0.000001000.00000 161 D73 0.03302 -0.06713 0.000001000.00000 162 D74 0.00070 -0.09511 0.000001000.00000 163 D75 -0.10948 -0.06005 0.000001000.00000 164 D76 -0.00438 -0.04325 0.000001000.00000 165 D77 -0.03670 -0.07123 0.000001000.00000 166 D78 -0.01786 -0.04817 0.000001000.00000 167 D79 0.08724 -0.03138 0.000001000.00000 168 D80 0.05492 -0.05935 0.000001000.00000 169 D81 0.03549 -0.14696 0.000001000.00000 170 D82 0.02032 -0.06302 0.000001000.00000 171 D83 0.02411 0.09755 0.000001000.00000 172 D84 0.00922 0.10841 0.000001000.00000 173 D85 0.00791 0.10828 0.000001000.00000 174 D86 0.01816 0.10535 0.000001000.00000 175 D87 0.00327 0.11621 0.000001000.00000 176 D88 0.00195 0.11608 0.000001000.00000 177 D89 0.01161 0.11418 0.000001000.00000 178 D90 -0.00328 0.12503 0.000001000.00000 179 D91 -0.00460 0.12491 0.000001000.00000 180 D92 0.07865 -0.00178 0.000001000.00000 181 D93 0.09366 -0.01470 0.000001000.00000 182 D94 0.00305 -0.00425 0.000001000.00000 183 D95 -0.13426 -0.06533 0.000001000.00000 184 D96 0.17029 0.08218 0.000001000.00000 185 D97 0.03298 0.02110 0.000001000.00000 186 D98 -0.15599 -0.04287 0.000001000.00000 187 D99 -0.16721 -0.02849 0.000001000.00000 188 D100 0.08930 0.02989 0.000001000.00000 189 D101 0.10784 0.00918 0.000001000.00000 190 D102 -0.01859 -0.03093 0.000001000.00000 191 D103 -0.02722 -0.00915 0.000001000.00000 192 D104 0.00083 -0.03880 0.000001000.00000 193 D105 -0.00780 -0.01702 0.000001000.00000 194 D106 -0.09475 -0.07112 0.000001000.00000 195 D107 -0.11964 -0.04738 0.000001000.00000 RFO step: Lambda0=3.381609024D-06 Lambda=-1.34432063D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.439 Iteration 1 RMS(Cart)= 0.03197906 RMS(Int)= 0.00085412 Iteration 2 RMS(Cart)= 0.00071691 RMS(Int)= 0.00044073 Iteration 3 RMS(Cart)= 0.00000049 RMS(Int)= 0.00044073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.24589 0.00032 0.00000 0.00040 0.00040 2.24629 R2 2.25078 0.00118 0.00000 0.00215 0.00215 2.25292 R3 2.64210 0.00222 0.00000 0.01648 0.01643 2.65853 R4 2.78480 -0.00082 0.00000 -0.02346 -0.02337 2.76143 R5 2.64624 0.00033 0.00000 -0.02072 -0.02100 2.62524 R6 2.83858 0.00015 0.00000 0.01673 0.01657 2.85515 R7 2.92911 -0.00075 0.00000 0.00210 0.00209 2.93121 R8 2.63927 0.00294 0.00000 0.00854 0.00826 2.64753 R9 2.02914 -0.00018 0.00000 0.00033 0.00033 2.02946 R10 2.03782 -0.00013 0.00000 -0.00009 0.00014 2.03796 R11 2.89507 0.00064 0.00000 0.00204 0.00197 2.89704 R12 2.88021 0.00044 0.00000 0.00467 0.00563 2.88584 R13 3.61975 0.00218 0.00000 0.00495 0.00500 3.62475 R14 2.62161 0.00199 0.00000 0.01088 0.01064 2.63225 R15 2.02724 0.00107 0.00000 0.00381 0.00385 2.03109 R16 2.90059 0.00007 0.00000 0.00612 0.00630 2.90689 R17 3.92174 0.00100 0.00000 -0.17375 -0.17381 3.74793 R18 4.21337 -0.00029 0.00000 -0.09233 -0.09223 4.12115 R19 2.02723 0.00007 0.00000 0.00023 0.00023 2.02746 R20 4.84532 0.00088 0.00000 -0.11237 -0.11251 4.73281 R21 4.75367 0.00099 0.00000 0.00036 -0.00017 4.75349 R22 2.04579 -0.00010 0.00000 0.00079 0.00079 2.04658 R23 2.04878 0.00010 0.00000 -0.00113 -0.00113 2.04765 R24 2.94402 0.00063 0.00000 0.00099 0.00110 2.94512 R25 2.04659 -0.00013 0.00000 -0.00014 -0.00014 2.04645 R26 2.04660 -0.00004 0.00000 -0.00037 -0.00037 2.04623 R27 2.78730 0.00341 0.00000 0.11993 0.11992 2.90722 R28 2.62481 0.00402 0.00000 0.01384 0.01452 2.63933 R29 2.01567 0.00047 0.00000 0.00060 0.00040 2.01607 A1 2.14186 -0.00011 0.00000 -0.01202 -0.01214 2.12972 A2 2.30843 0.00073 0.00000 0.01299 0.01291 2.32134 A3 1.83192 -0.00063 0.00000 -0.00099 -0.00082 1.83110 A4 2.12961 -0.00027 0.00000 0.00499 0.00506 2.13466 A5 2.29289 -0.00072 0.00000 -0.01599 -0.01589 2.27700 A6 1.86029 0.00099 0.00000 0.01091 0.01071 1.87100 A7 1.94176 0.00016 0.00000 -0.00150 -0.00158 1.94019 A8 2.01998 0.00029 0.00000 -0.00267 -0.00290 2.01708 A9 2.08728 0.00020 0.00000 -0.00032 -0.00046 2.08683 A10 2.14625 -0.00048 0.00000 -0.00508 -0.00529 2.14096 A11 1.95185 -0.00002 0.00000 0.00024 -0.00009 1.95176 A12 1.95420 -0.00035 0.00000 -0.00282 -0.00276 1.95144 A13 1.59216 0.00081 0.00000 0.00656 0.00676 1.59892 A14 0.77170 0.00025 0.00000 -0.03147 -0.03119 0.74051 A15 1.97416 0.00038 0.00000 -0.00324 -0.00328 1.97088 A16 1.96292 -0.00059 0.00000 0.00510 0.00507 1.96799 A17 1.99659 -0.00020 0.00000 -0.00405 -0.00392 1.99267 A18 2.36350 0.00025 0.00000 0.00189 0.00137 2.36487 A19 2.07654 -0.00034 0.00000 -0.00528 -0.00552 2.07102 A20 2.03724 -0.00013 0.00000 -0.01905 -0.01987 2.01737 A21 1.78420 0.00011 0.00000 0.02891 0.02943 1.81363 A22 2.25496 0.00020 0.00000 0.04047 0.04104 2.29600 A23 2.00479 0.00032 0.00000 -0.00170 -0.00179 2.00300 A24 1.84923 0.00027 0.00000 -0.01515 -0.01520 1.83402 A25 1.61237 -0.00010 0.00000 0.03002 0.03008 1.64246 A26 1.26972 -0.00018 0.00000 0.01929 0.01940 1.28911 A27 2.03255 -0.00052 0.00000 -0.01483 -0.01522 2.01733 A28 2.07707 0.00035 0.00000 -0.00051 -0.00060 2.07647 A29 2.11853 0.00020 0.00000 0.00401 0.00390 2.12243 A30 1.92267 -0.00010 0.00000 -0.00388 -0.00384 1.91883 A31 1.87101 0.00017 0.00000 0.00554 0.00566 1.87667 A32 1.96215 -0.00026 0.00000 -0.00841 -0.00869 1.95345 A33 1.86026 -0.00005 0.00000 0.00341 0.00337 1.86363 A34 1.93267 0.00015 0.00000 0.00113 0.00127 1.93394 A35 1.91122 0.00010 0.00000 0.00305 0.00304 1.91426 A36 1.93273 0.00100 0.00000 -0.00048 -0.00091 1.93182 A37 1.92179 -0.00028 0.00000 -0.00023 -0.00008 1.92171 A38 1.88622 -0.00030 0.00000 -0.00029 -0.00018 1.88604 A39 1.92946 -0.00027 0.00000 0.00109 0.00141 1.93087 A40 1.91616 -0.00037 0.00000 -0.00033 -0.00039 1.91577 A41 1.87611 0.00019 0.00000 0.00022 0.00015 1.87626 A42 2.28947 0.00019 0.00000 0.01347 0.01135 2.30082 A43 1.62095 -0.00029 0.00000 -0.02281 -0.02251 1.59844 A44 1.91321 0.00100 0.00000 0.01531 0.01459 1.92780 A45 1.38525 -0.00011 0.00000 -0.03342 -0.03320 1.35205 A46 2.08025 -0.00118 0.00000 -0.02683 -0.02769 2.05256 A47 3.53415 0.00071 0.00000 -0.00750 -0.00792 3.52624 A48 1.79879 0.00003 0.00000 -0.02870 -0.02947 1.76932 A49 0.89792 -0.00059 0.00000 -0.00755 -0.00776 0.89017 A50 1.03924 -0.00058 0.00000 -0.00018 -0.00028 1.03896 A51 2.28094 0.00051 0.00000 -0.05242 -0.05228 2.22866 A52 1.83701 -0.00149 0.00000 -0.02040 -0.01995 1.81705 A53 1.98707 0.00125 0.00000 0.01618 0.01693 2.00400 A54 1.72792 0.00061 0.00000 0.04156 0.04137 1.76930 A55 1.46367 -0.00072 0.00000 0.03232 0.03244 1.49611 A56 3.82407 -0.00024 0.00000 -0.00422 -0.00302 3.82105 A57 3.83441 0.00016 0.00000 0.03103 0.03154 3.86595 A58 1.18221 0.00060 0.00000 -0.04621 -0.04634 1.13587 A59 1.38126 0.00056 0.00000 -0.03973 -0.03937 1.34189 D1 -3.03249 -0.00014 0.00000 -0.02394 -0.02435 -3.05684 D2 0.15136 -0.00015 0.00000 -0.02392 -0.02374 0.12762 D3 -0.19027 -0.00023 0.00000 -0.07839 -0.07909 -0.26936 D4 -1.55817 0.00019 0.00000 -0.01192 -0.01214 -1.57030 D5 2.92622 0.00016 0.00000 0.01679 0.01734 2.94356 D6 2.90328 -0.00025 0.00000 -0.07935 -0.08074 2.82254 D7 1.53538 0.00016 0.00000 -0.01288 -0.01379 1.52159 D8 -0.26341 0.00013 0.00000 0.01582 0.01568 -0.24773 D9 3.11775 0.00007 0.00000 0.01876 0.01809 3.13584 D10 0.00346 0.00024 0.00000 0.02213 0.02215 0.02562 D11 0.97017 0.00064 0.00000 -0.00616 -0.00713 0.96304 D12 3.00588 0.00029 0.00000 -0.00439 -0.00395 3.00192 D13 -0.82853 0.00014 0.00000 -0.03542 -0.03549 -0.86403 D14 -2.20228 0.00046 0.00000 -0.00944 -0.01112 -2.21340 D15 -0.16657 0.00011 0.00000 -0.00767 -0.00795 -0.17452 D16 2.28221 -0.00005 0.00000 -0.03870 -0.03949 2.24271 D17 3.01960 -0.00011 0.00000 -0.00763 -0.00774 3.01186 D18 0.78318 -0.00032 0.00000 -0.00109 -0.00096 0.78223 D19 -1.25898 -0.00039 0.00000 0.00098 0.00088 -1.25810 D20 -1.54463 -0.00095 0.00000 -0.01992 -0.02051 -1.56515 D21 0.12954 -0.00010 0.00000 0.02666 0.02666 0.15620 D22 -2.10689 -0.00031 0.00000 0.03320 0.03345 -2.07344 D23 2.13414 -0.00039 0.00000 0.03527 0.03528 2.16942 D24 1.84849 -0.00095 0.00000 0.01437 0.01389 1.86237 D25 0.09285 -0.00026 0.00000 0.03134 0.03114 0.12400 D26 2.88931 -0.00014 0.00000 -0.00211 -0.00208 2.88722 D27 2.97353 -0.00015 0.00000 -0.00346 -0.00365 2.96988 D28 -0.51320 -0.00003 0.00000 -0.03691 -0.03688 -0.55008 D29 -0.85383 0.00001 0.00000 -0.00231 -0.00225 -0.85608 D30 -2.99309 -0.00014 0.00000 -0.00321 -0.00336 -2.99645 D31 1.24557 -0.00004 0.00000 -0.00318 -0.00338 1.24218 D32 -3.07835 0.00001 0.00000 0.00246 0.00291 -3.07544 D33 1.06557 -0.00013 0.00000 0.00156 0.00180 1.06737 D34 -0.97896 -0.00003 0.00000 0.00159 0.00178 -0.97718 D35 0.92673 0.00070 0.00000 0.00202 0.00242 0.92915 D36 -1.21253 0.00055 0.00000 0.00112 0.00131 -1.21122 D37 3.02613 0.00065 0.00000 0.00115 0.00128 3.02741 D38 -0.04691 -0.00008 0.00000 -0.05265 -0.05240 -0.09931 D39 -2.18617 -0.00022 0.00000 -0.05354 -0.05351 -2.23969 D40 2.05249 -0.00012 0.00000 -0.05351 -0.05354 1.99895 D41 -1.73688 0.00012 0.00000 0.06367 0.06426 -1.67262 D42 -0.26266 -0.00042 0.00000 -0.00093 -0.00082 -0.26349 D43 1.43180 -0.00033 0.00000 -0.03958 -0.03825 1.39355 D44 0.25787 0.00035 0.00000 0.06804 0.06842 0.32630 D45 1.73209 -0.00019 0.00000 0.00345 0.00334 1.73543 D46 -2.85663 -0.00009 0.00000 -0.03521 -0.03408 -2.89071 D47 2.54147 0.00014 0.00000 0.06443 0.06484 2.60631 D48 -2.26750 -0.00039 0.00000 -0.00016 -0.00024 -2.26773 D49 -0.57304 -0.00030 0.00000 -0.03882 -0.03766 -0.61070 D50 2.76016 -0.00052 0.00000 -0.01430 -0.01474 2.74542 D51 1.47178 0.00018 0.00000 0.03648 0.03661 1.50839 D52 2.88258 0.00021 0.00000 -0.01592 -0.01576 2.86682 D53 0.09492 0.00006 0.00000 0.01947 0.01952 0.11444 D54 -0.87363 0.00006 0.00000 -0.05997 -0.05950 -0.93313 D55 2.62189 -0.00008 0.00000 -0.02458 -0.02423 2.59767 D56 0.85454 -0.00003 0.00000 -0.01514 -0.01511 0.83943 D57 -1.93312 -0.00018 0.00000 0.02024 0.02016 -1.91295 D58 0.67937 -0.00019 0.00000 -0.02894 -0.02913 0.65024 D59 -2.10829 -0.00034 0.00000 0.00645 0.00615 -2.10214 D60 2.89006 0.00014 0.00000 0.04912 0.04899 2.93905 D61 -1.37566 0.00013 0.00000 0.05423 0.05412 -1.32154 D62 0.72550 0.00021 0.00000 0.05661 0.05636 0.78186 D63 -0.84110 -0.00022 0.00000 0.00594 0.00598 -0.83512 D64 1.17636 -0.00023 0.00000 0.01105 0.01112 1.18748 D65 -3.00566 -0.00015 0.00000 0.01342 0.01335 -2.99231 D66 1.05803 0.00009 0.00000 0.00375 0.00379 1.06182 D67 3.07550 0.00008 0.00000 0.00886 0.00893 3.08442 D68 -1.10652 0.00016 0.00000 0.01123 0.01116 -1.09536 D69 0.69487 -0.00001 0.00000 -0.00423 -0.00434 0.69053 D70 2.71234 -0.00002 0.00000 0.00088 0.00080 2.71313 D71 -1.46969 0.00006 0.00000 0.00326 0.00303 -1.46665 D72 1.39878 -0.00104 0.00000 -0.02946 -0.02934 1.36944 D73 -0.68123 0.00017 0.00000 -0.00930 -0.00904 -0.69026 D74 -2.85369 0.00015 0.00000 0.00570 0.00476 -2.84894 D75 -0.78769 -0.00083 0.00000 -0.03092 -0.03056 -0.81824 D76 -2.86769 0.00038 0.00000 -0.01075 -0.01026 -2.87795 D77 1.24303 0.00037 0.00000 0.00424 0.00354 1.24656 D78 -2.82481 -0.00119 0.00000 -0.03648 -0.03579 -2.86060 D79 1.37837 0.00003 0.00000 -0.01631 -0.01549 1.36288 D80 -0.79410 0.00001 0.00000 -0.00132 -0.00169 -0.79579 D81 0.36622 0.00025 0.00000 0.01763 0.01731 0.38353 D82 2.29929 -0.00006 0.00000 0.00666 0.00653 2.30581 D83 0.15532 -0.00026 0.00000 -0.02469 -0.02478 0.13055 D84 2.29012 -0.00012 0.00000 -0.02456 -0.02454 2.26558 D85 -1.92612 -0.00028 0.00000 -0.02383 -0.02374 -1.94986 D86 -2.00368 -0.00005 0.00000 -0.01434 -0.01444 -2.01812 D87 0.13112 0.00009 0.00000 -0.01421 -0.01420 0.11692 D88 2.19807 -0.00007 0.00000 -0.01347 -0.01340 2.18467 D89 2.23311 -0.00015 0.00000 -0.02104 -0.02119 2.21193 D90 -1.91528 0.00000 0.00000 -0.02091 -0.02095 -1.93623 D91 0.15167 -0.00016 0.00000 -0.02018 -0.02015 0.13152 D92 2.29336 0.00027 0.00000 0.02176 0.02150 2.31486 D93 1.82257 0.00010 0.00000 0.02313 0.02271 1.84528 D94 0.26255 -0.00002 0.00000 -0.00498 -0.00486 0.25769 D95 2.64783 0.00014 0.00000 -0.05288 -0.05282 2.59501 D96 -2.90069 0.00033 0.00000 0.07765 0.07674 -2.82394 D97 -0.51540 0.00049 0.00000 0.02975 0.02878 -0.48663 D98 2.49525 0.00002 0.00000 -0.06495 -0.06465 2.43059 D99 2.26168 -0.00009 0.00000 -0.07260 -0.07262 2.18906 D100 2.64661 -0.00051 0.00000 0.02374 0.02311 2.66972 D101 2.36622 -0.00031 0.00000 0.03202 0.03138 2.39761 D102 -1.51629 0.00001 0.00000 -0.02917 -0.02920 -1.54549 D103 -1.84653 -0.00005 0.00000 -0.03842 -0.03864 -1.88517 D104 -1.76846 0.00017 0.00000 -0.02421 -0.02421 -1.79267 D105 -2.09870 0.00012 0.00000 -0.03346 -0.03364 -2.13235 D106 2.30417 0.00053 0.00000 -0.03863 -0.03766 2.26650 D107 1.90591 0.00041 0.00000 -0.05481 -0.05453 1.85139 Item Value Threshold Converged? Maximum Force 0.004018 0.000450 NO RMS Force 0.000664 0.000300 NO Maximum Displacement 0.191721 0.001800 NO RMS Displacement 0.032018 0.001200 NO Predicted change in Energy=-6.226085D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.215565 1.041682 -1.265681 2 8 0 0.563918 5.512748 -1.045830 3 6 0 0.908045 4.382123 -0.889004 4 6 0 0.700549 2.086376 -0.971774 5 8 0 0.151899 3.298398 -1.371666 6 6 0 4.073271 3.880143 -1.264049 7 6 0 3.458893 4.355274 0.078630 8 6 0 3.759390 1.725085 -0.344390 9 6 0 4.276028 2.498827 -1.381047 10 1 0 4.551022 4.592918 -1.909857 11 1 0 4.470450 2.082366 -2.350504 12 1 0 3.653704 0.666116 -0.494792 13 1 0 3.447803 5.430868 0.156173 14 6 0 4.198011 2.134093 1.072146 15 1 0 3.595983 1.616886 1.809001 16 1 0 5.218270 1.795490 1.208328 17 6 0 4.124666 3.676734 1.281360 18 1 0 3.583415 3.913395 2.188986 19 1 0 5.124235 4.080327 1.383668 20 6 0 2.095200 3.775532 -0.290611 21 1 0 2.831827 3.782407 -1.641211 22 6 0 1.908548 2.401832 -0.120898 23 1 0 1.929175 1.912019 0.826650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.490001 0.000000 3 C 3.432195 1.192196 0.000000 4 C 1.188687 3.429895 2.306591 0.000000 5 O 2.260100 2.275801 1.406833 1.389219 0.000000 6 C 4.789443 3.876671 3.226655 3.831225 3.965750 7 C 4.827654 3.314368 2.728344 3.722863 3.762520 8 C 3.724851 5.004942 3.935305 3.143350 4.067505 9 C 4.315547 4.793313 3.890016 3.622385 4.200934 10 H 5.641137 4.182061 3.789176 4.689232 4.617111 11 H 4.512639 5.360101 4.485041 4.014109 4.592030 12 H 3.543461 5.774103 4.637106 3.311461 4.467712 13 H 5.633293 3.125430 2.939836 4.472728 4.212446 14 C 4.745385 5.395161 4.441129 4.051188 4.868146 15 H 4.605622 5.702738 4.706461 4.041864 4.980546 16 H 5.631696 6.368848 5.446788 5.024665 5.880749 17 C 5.358357 4.633108 3.943946 4.396639 4.792136 18 H 5.614613 4.705245 4.105038 4.651808 4.983148 19 H 6.351964 5.361976 4.799206 5.393787 5.738240 20 C 3.457994 2.435796 1.461288 2.293967 2.274369 21 H 3.807548 2.914098 2.150909 2.804819 2.736591 22 C 2.454939 3.513023 2.347881 1.510882 2.335394 23 H 2.841090 4.281980 3.176096 2.185005 3.148546 6 7 8 9 10 6 C 0.000000 7 C 1.551127 0.000000 8 C 2.364016 2.680884 0.000000 9 C 1.401012 2.498952 1.392929 0.000000 10 H 1.073947 2.281074 3.361820 2.177264 0.000000 11 H 2.137788 3.477075 2.158182 1.072887 2.550203 12 H 3.331331 3.738536 1.074806 2.128748 4.269352 13 H 2.193852 1.078442 3.752396 3.412604 2.487515 14 C 2.919257 2.543033 1.538262 2.481386 3.881080 15 H 3.846268 3.242183 2.162291 3.378859 4.857857 16 H 3.430663 3.305165 2.131717 2.843829 4.241921 17 C 2.554041 1.533047 2.566208 2.915268 3.347393 18 H 3.487767 2.159715 3.352262 3.902032 4.265974 19 H 2.855696 2.133561 3.224306 3.296095 3.382104 20 C 2.207100 1.527121 2.641354 2.752279 3.053054 21 H 1.301149 1.918135 2.602824 1.949610 1.919566 22 C 2.859760 2.501863 1.983318 2.683719 3.870904 23 H 3.583529 2.978098 2.180818 3.275056 4.642173 11 12 13 14 15 11 H 0.000000 12 H 2.473157 0.000000 13 H 4.306008 4.813420 0.000000 14 C 3.433866 2.215068 3.502934 0.000000 15 H 4.275845 2.492942 4.159358 1.083003 0.000000 16 H 3.647851 2.573708 4.178223 1.083570 1.739115 17 C 3.981459 3.527087 2.191159 1.558490 2.191092 18 H 4.974583 4.213363 2.540363 2.188830 2.327767 19 H 4.285244 4.165082 2.478130 2.177788 2.930017 20 C 3.570964 3.484120 2.183870 2.995537 3.364591 21 H 2.465425 3.420677 2.515440 3.456256 4.144560 22 C 3.411237 2.489593 3.408979 2.595511 2.681061 23 H 4.072027 2.504493 3.890767 2.292859 1.957132 16 17 18 19 20 16 H 0.000000 17 C 2.177241 0.000000 18 H 2.849554 1.082934 0.000000 19 H 2.293483 1.082817 1.746577 0.000000 20 C 3.990106 2.568966 2.895202 3.474358 0.000000 21 H 4.214596 3.197503 3.905439 3.807070 1.538436 22 C 3.617837 2.915970 3.228865 3.927048 1.396672 23 H 3.313216 2.853272 2.932230 3.901312 2.179109 21 22 23 21 H 0.000000 22 C 2.251617 0.000000 23 H 3.225440 1.066859 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.114940 2.268515 -0.036738 2 8 0 -2.078889 -2.221027 -0.089905 3 6 0 -1.610357 -1.125274 -0.123609 4 6 0 -1.645067 1.181029 -0.134560 5 8 0 -2.396087 0.027867 0.055480 6 6 0 1.254092 -0.846868 1.335405 7 6 0 1.110874 -1.321869 -0.134241 8 6 0 1.458811 1.291961 0.349467 9 6 0 1.515513 0.518831 1.506751 10 1 0 1.416047 -1.570058 2.112661 11 1 0 1.392346 0.953453 2.479900 12 1 0 1.394281 2.360477 0.445990 13 1 0 1.039589 -2.395726 -0.203431 14 6 0 2.329674 0.802079 -0.820090 15 1 0 2.067526 1.336397 -1.724899 16 1 0 3.357271 1.059003 -0.591703 17 6 0 2.208063 -0.737243 -1.031249 18 1 0 2.000613 -0.964750 -2.069493 19 1 0 3.143770 -1.217284 -0.773365 20 6 0 -0.243554 -0.629873 -0.271226 21 1 0 -0.028446 -0.644049 1.252032 22 6 0 -0.246053 0.747094 -0.504996 23 1 0 0.144354 1.200485 -1.388290 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2889388 0.7875938 0.6037449 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 816.9961627227 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 4.05D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\final project\Dielsalder_react_prod_ENDO_Qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999953 0.006779 0.006243 0.003042 Ang= 1.11 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.535533043 A.U. after 14 cycles NFock= 14 Conv=0.42D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000601163 -0.002020603 -0.000683399 2 8 -0.000400301 0.000972671 -0.000141146 3 6 0.002289549 0.001807848 0.000068264 4 6 0.000163609 -0.001708830 0.002944577 5 8 -0.000300104 0.000075267 -0.000407389 6 6 0.000496516 0.002593915 0.001841749 7 6 0.000548466 0.000867153 -0.000388901 8 6 -0.000833663 -0.003358308 0.002283506 9 6 -0.000493811 -0.000781868 -0.003564929 10 1 0.000038089 0.000181483 -0.000065539 11 1 0.000602644 -0.000276037 0.000129189 12 1 0.002629706 -0.000757352 -0.000475744 13 1 -0.000150020 0.000353930 0.000479705 14 6 0.001083190 0.000149286 0.000088513 15 1 0.000002153 0.000074422 -0.000106178 16 1 -0.000030378 -0.000083419 -0.000076686 17 6 -0.000725375 0.000320362 0.000259413 18 1 -0.000287385 -0.000174588 -0.000291826 19 1 0.000093884 0.000032239 0.000325914 20 6 -0.001042563 0.002072920 0.007341711 21 1 0.001026150 -0.000591474 -0.007027322 22 6 -0.001698311 0.000630803 -0.004433055 23 1 -0.002410881 -0.000379821 0.001899573 ------------------------------------------------------------------- Cartesian Forces: Max 0.007341711 RMS 0.001794340 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004084526 RMS 0.000686648 Search for a saddle point. Step number 101 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 100 101 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02122 -0.00029 0.00733 0.00791 0.01206 Eigenvalues --- 0.01499 0.01646 0.01916 0.01943 0.02322 Eigenvalues --- 0.02505 0.02785 0.02848 0.03182 0.03493 Eigenvalues --- 0.03756 0.03900 0.03976 0.04216 0.04335 Eigenvalues --- 0.04393 0.04567 0.04989 0.05883 0.06693 Eigenvalues --- 0.06805 0.07783 0.08064 0.08364 0.09367 Eigenvalues --- 0.10916 0.11586 0.12190 0.12280 0.13757 Eigenvalues --- 0.14061 0.16003 0.16638 0.17666 0.18819 Eigenvalues --- 0.22663 0.23200 0.23775 0.25533 0.25584 Eigenvalues --- 0.26349 0.27555 0.28342 0.29310 0.29530 Eigenvalues --- 0.29680 0.30108 0.30724 0.31161 0.34111 Eigenvalues --- 0.35271 0.35629 0.35769 0.36460 0.45792 Eigenvalues --- 0.57060 0.85678 0.871551000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R17 D40 D39 D38 R27 1 0.24048 -0.22831 -0.22515 -0.22204 0.19925 R21 D51 R18 A14 D81 1 -0.19821 0.16393 0.16328 -0.16128 -0.14818 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00113 -0.00821 0.00034 -0.02122 2 R2 0.00099 -0.00043 -0.00078 -0.00029 3 R3 -0.02230 -0.02281 0.00021 0.00733 4 R4 0.00616 0.00549 0.00043 0.00791 5 R5 -0.02007 -0.00148 -0.00001 0.01206 6 R6 0.00748 0.00497 -0.00007 0.01499 7 R7 -0.00549 0.01758 -0.00010 0.01646 8 R8 -0.02483 0.03769 -0.00047 0.01916 9 R9 0.00075 -0.00014 0.00036 0.01943 10 R10 -0.01641 0.00542 0.00008 0.02322 11 R11 0.00500 -0.02692 0.00088 0.02505 12 R12 -0.03812 0.01481 -0.00016 0.02785 13 R13 -0.24241 -0.12842 0.00054 0.02848 14 R14 -0.01197 -0.08878 0.00011 0.03182 15 R15 0.00506 -0.00660 0.00040 0.03493 16 R16 -0.04116 0.02315 -0.00106 0.03756 17 R17 -0.23464 0.24048 -0.00015 0.03900 18 R18 -0.17135 0.16328 -0.00006 0.03976 19 R19 0.00080 0.00076 0.00040 0.04216 20 R20 -0.26425 0.08629 -0.00004 0.04335 21 R21 -0.21452 -0.19821 -0.00020 0.04393 22 R22 0.00142 0.00261 -0.00148 0.04567 23 R23 0.00141 -0.00133 -0.00123 0.04989 24 R24 -0.05334 0.00529 0.00090 0.05883 25 R25 0.00142 0.00041 -0.00097 0.06693 26 R26 0.00144 0.00170 -0.00098 0.06805 27 R27 -0.02483 0.19925 0.00050 0.07783 28 R28 0.08321 -0.08016 0.00030 0.08064 29 R29 -0.03615 -0.00987 -0.00014 0.08364 30 A1 -0.01238 0.00690 -0.00118 0.09367 31 A2 -0.00889 -0.01820 0.00022 0.10916 32 A3 0.02080 0.01197 -0.00027 0.11586 33 A4 -0.01572 0.01369 0.00032 0.12190 34 A5 -0.01110 0.00757 0.00054 0.12280 35 A6 0.02647 -0.02006 0.00264 0.13757 36 A7 -0.00200 -0.00518 0.00280 0.14061 37 A8 -0.01649 -0.01593 0.00053 0.16003 38 A9 0.01616 -0.01636 -0.00098 0.16638 39 A10 0.00050 -0.01153 0.00373 0.17666 40 A11 -0.01523 -0.02764 0.00131 0.18819 41 A12 -0.00426 0.04086 -0.00097 0.22663 42 A13 0.12354 -0.06627 -0.00013 0.23200 43 A14 0.09302 -0.16128 -0.00011 0.23775 44 A15 -0.02383 0.00018 -0.00053 0.25533 45 A16 0.05768 -0.01045 -0.00030 0.25584 46 A17 -0.11299 0.05253 -0.00126 0.26349 47 A18 0.02006 0.03332 0.00093 0.27555 48 A19 -0.00898 0.02789 0.00111 0.28342 49 A20 0.05058 0.05682 -0.00076 0.29310 50 A21 0.13428 -0.09152 -0.00096 0.29530 51 A22 0.14655 -0.09715 -0.00046 0.29680 52 A23 -0.05347 0.00119 -0.00019 0.30108 53 A24 -0.04303 -0.01289 -0.00019 0.30724 54 A25 -0.07903 -0.02779 -0.00028 0.31161 55 A26 -0.10096 0.01310 -0.00150 0.34111 56 A27 -0.02212 0.02272 -0.00093 0.35271 57 A28 0.01025 -0.02171 0.00033 0.35629 58 A29 0.01923 -0.00455 0.00096 0.35769 59 A30 0.02308 -0.00946 0.00134 0.36460 60 A31 -0.00148 0.00753 -0.00125 0.45792 61 A32 -0.03626 0.01594 0.00484 0.57060 62 A33 -0.00550 0.00044 -0.00076 0.85678 63 A34 0.00210 -0.01139 0.00304 0.87155 64 A35 0.01952 -0.00321 0.000001000.00000 65 A36 0.01017 -0.01253 0.000001000.00000 66 A37 -0.01550 0.01383 0.000001000.00000 67 A38 0.00933 -0.00325 0.000001000.00000 68 A39 -0.00161 0.00169 0.000001000.00000 69 A40 -0.00421 0.00266 0.000001000.00000 70 A41 0.00181 -0.00219 0.000001000.00000 71 A42 0.04442 -0.01799 0.000001000.00000 72 A43 -0.07135 -0.00911 0.000001000.00000 73 A44 -0.02018 -0.00709 0.000001000.00000 74 A45 -0.08987 -0.11641 0.000001000.00000 75 A46 -0.03502 0.01876 0.000001000.00000 76 A47 -0.09154 -0.01620 0.000001000.00000 77 A48 0.00398 0.05127 0.000001000.00000 78 A49 0.04160 0.01813 0.000001000.00000 79 A50 0.07025 0.04751 0.000001000.00000 80 A51 -0.10529 -0.06216 0.000001000.00000 81 A52 -0.02740 0.02566 0.000001000.00000 82 A53 0.05383 0.02187 0.000001000.00000 83 A54 0.00789 -0.01123 0.000001000.00000 84 A55 0.02663 -0.02324 0.000001000.00000 85 A56 0.02642 0.04753 0.000001000.00000 86 A57 -0.07060 -0.08793 0.000001000.00000 87 A58 -0.04096 0.04909 0.000001000.00000 88 A59 -0.01514 0.05964 0.000001000.00000 89 D1 -0.00455 -0.04603 0.000001000.00000 90 D2 0.00533 -0.05931 0.000001000.00000 91 D3 -0.18907 -0.08918 0.000001000.00000 92 D4 0.00857 0.07355 0.000001000.00000 93 D5 0.00459 0.02228 0.000001000.00000 94 D6 -0.20049 -0.07271 0.000001000.00000 95 D7 -0.00286 0.09002 0.000001000.00000 96 D8 -0.00684 0.03875 0.000001000.00000 97 D9 -0.00580 0.08937 0.000001000.00000 98 D10 0.00474 0.05325 0.000001000.00000 99 D11 0.09210 -0.03834 0.000001000.00000 100 D12 0.00541 -0.07072 0.000001000.00000 101 D13 0.07601 0.01721 0.000001000.00000 102 D14 0.08038 0.00187 0.000001000.00000 103 D15 -0.00632 -0.03051 0.000001000.00000 104 D16 0.06429 0.05741 0.000001000.00000 105 D17 -0.02739 -0.04551 0.000001000.00000 106 D18 0.02072 -0.05656 0.000001000.00000 107 D19 0.08907 -0.09336 0.000001000.00000 108 D20 0.03220 -0.14511 0.000001000.00000 109 D21 -0.02786 0.11563 0.000001000.00000 110 D22 0.02026 0.10459 0.000001000.00000 111 D23 0.08861 0.06778 0.000001000.00000 112 D24 0.03174 0.01604 0.000001000.00000 113 D25 -0.03159 0.03345 0.000001000.00000 114 D26 -0.00765 0.02317 0.000001000.00000 115 D27 -0.02841 -0.13412 0.000001000.00000 116 D28 -0.00447 -0.14440 0.000001000.00000 117 D29 -0.03234 -0.00527 0.000001000.00000 118 D30 -0.02660 -0.00838 0.000001000.00000 119 D31 -0.02557 -0.01153 0.000001000.00000 120 D32 0.01157 -0.00184 0.000001000.00000 121 D33 0.01730 -0.00495 0.000001000.00000 122 D34 0.01833 -0.00811 0.000001000.00000 123 D35 0.05723 -0.03634 0.000001000.00000 124 D36 0.06297 -0.03944 0.000001000.00000 125 D37 0.06400 -0.04260 0.000001000.00000 126 D38 0.09369 -0.22204 0.000001000.00000 127 D39 0.09943 -0.22515 0.000001000.00000 128 D40 0.10045 -0.22831 0.000001000.00000 129 D41 0.13510 0.14042 0.000001000.00000 130 D42 -0.06549 0.02464 0.000001000.00000 131 D43 -0.06890 0.02160 0.000001000.00000 132 D44 0.18962 0.07610 0.000001000.00000 133 D45 -0.01097 -0.03969 0.000001000.00000 134 D46 -0.01438 -0.04273 0.000001000.00000 135 D47 0.10414 0.11569 0.000001000.00000 136 D48 -0.09645 -0.00010 0.000001000.00000 137 D49 -0.09986 -0.00314 0.000001000.00000 138 D50 -0.05753 -0.03638 0.000001000.00000 139 D51 -0.15383 0.16393 0.000001000.00000 140 D52 0.02777 -0.06209 0.000001000.00000 141 D53 0.00560 -0.04770 0.000001000.00000 142 D54 -0.00938 0.06763 0.000001000.00000 143 D55 -0.03155 0.08201 0.000001000.00000 144 D56 -0.01111 0.00587 0.000001000.00000 145 D57 -0.03328 0.02025 0.000001000.00000 146 D58 -0.03612 0.08938 0.000001000.00000 147 D59 -0.05829 0.10377 0.000001000.00000 148 D60 0.00225 -0.13730 0.000001000.00000 149 D61 0.00707 -0.13757 0.000001000.00000 150 D62 0.00832 -0.12700 0.000001000.00000 151 D63 -0.01847 -0.00359 0.000001000.00000 152 D64 -0.01366 -0.00386 0.000001000.00000 153 D65 -0.01240 0.00672 0.000001000.00000 154 D66 -0.11970 -0.03203 0.000001000.00000 155 D67 -0.11488 -0.03229 0.000001000.00000 156 D68 -0.11363 -0.02172 0.000001000.00000 157 D69 -0.12240 -0.03538 0.000001000.00000 158 D70 -0.11759 -0.03565 0.000001000.00000 159 D71 -0.11634 -0.02507 0.000001000.00000 160 D72 -0.06526 -0.08006 0.000001000.00000 161 D73 0.03306 -0.06565 0.000001000.00000 162 D74 -0.00751 -0.09153 0.000001000.00000 163 D75 -0.10162 -0.05938 0.000001000.00000 164 D76 -0.00330 -0.04498 0.000001000.00000 165 D77 -0.04386 -0.07086 0.000001000.00000 166 D78 -0.00884 -0.04841 0.000001000.00000 167 D79 0.08947 -0.03400 0.000001000.00000 168 D80 0.04891 -0.05988 0.000001000.00000 169 D81 0.02894 -0.14818 0.000001000.00000 170 D82 0.01440 -0.06289 0.000001000.00000 171 D83 0.02224 0.09451 0.000001000.00000 172 D84 0.00842 0.10466 0.000001000.00000 173 D85 0.00704 0.10465 0.000001000.00000 174 D86 0.01681 0.10364 0.000001000.00000 175 D87 0.00299 0.11378 0.000001000.00000 176 D88 0.00160 0.11377 0.000001000.00000 177 D89 0.01027 0.11194 0.000001000.00000 178 D90 -0.00355 0.12208 0.000001000.00000 179 D91 -0.00494 0.12207 0.000001000.00000 180 D92 0.08086 0.00329 0.000001000.00000 181 D93 0.09438 -0.01060 0.000001000.00000 182 D94 0.00318 -0.00665 0.000001000.00000 183 D95 -0.12847 -0.07119 0.000001000.00000 184 D96 0.16241 0.08856 0.000001000.00000 185 D97 0.03076 0.02402 0.000001000.00000 186 D98 -0.15036 -0.05021 0.000001000.00000 187 D99 -0.16178 -0.03562 0.000001000.00000 188 D100 0.08910 0.03147 0.000001000.00000 189 D101 0.10804 0.01188 0.000001000.00000 190 D102 -0.01195 -0.03521 0.000001000.00000 191 D103 -0.02066 -0.01208 0.000001000.00000 192 D104 0.00756 -0.04259 0.000001000.00000 193 D105 -0.00115 -0.01946 0.000001000.00000 194 D106 -0.09000 -0.07704 0.000001000.00000 195 D107 -0.11587 -0.05248 0.000001000.00000 RFO step: Lambda0=5.468504287D-06 Lambda=-1.21468054D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.446 Iteration 1 RMS(Cart)= 0.03111012 RMS(Int)= 0.00085846 Iteration 2 RMS(Cart)= 0.00074377 RMS(Int)= 0.00043761 Iteration 3 RMS(Cart)= 0.00000059 RMS(Int)= 0.00043761 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.24629 0.00219 0.00000 0.00233 0.00233 2.24862 R2 2.25292 0.00106 0.00000 0.00333 0.00333 2.25625 R3 2.65853 0.00207 0.00000 0.01410 0.01429 2.67282 R4 2.76143 -0.00064 0.00000 -0.01591 -0.01568 2.74576 R5 2.62524 0.00189 0.00000 -0.00191 -0.00206 2.62318 R6 2.85515 -0.00074 0.00000 0.00223 0.00193 2.85708 R7 2.93121 -0.00058 0.00000 0.00522 0.00522 2.93643 R8 2.64753 0.00269 0.00000 0.00882 0.00847 2.65600 R9 2.02946 0.00018 0.00000 0.00133 0.00133 2.03080 R10 2.03796 -0.00037 0.00000 -0.00080 -0.00063 2.03733 R11 2.89704 0.00028 0.00000 0.00186 0.00191 2.89895 R12 2.88584 -0.00074 0.00000 -0.00793 -0.00737 2.87847 R13 3.62475 0.00208 0.00000 0.02215 0.02249 3.64724 R14 2.63225 0.00287 0.00000 0.01993 0.01958 2.65184 R15 2.03109 -0.00007 0.00000 -0.00153 -0.00159 2.02950 R16 2.90689 0.00013 0.00000 0.00569 0.00581 2.91270 R17 3.74793 0.00115 0.00000 -0.18317 -0.18353 3.56440 R18 4.12115 0.00121 0.00000 -0.04781 -0.04816 4.07298 R19 2.02746 0.00010 0.00000 0.00039 0.00039 2.02785 R20 4.73281 0.00155 0.00000 -0.04643 -0.04662 4.68619 R21 4.75349 0.00106 0.00000 0.02361 0.02327 4.77676 R22 2.04658 -0.00011 0.00000 0.00031 0.00031 2.04688 R23 2.04765 -0.00001 0.00000 -0.00125 -0.00125 2.04640 R24 2.94512 0.00053 0.00000 0.00242 0.00259 2.94771 R25 2.04645 -0.00014 0.00000 -0.00012 -0.00012 2.04633 R26 2.04623 0.00013 0.00000 0.00009 0.00009 2.04632 R27 2.90722 0.00408 0.00000 0.12733 0.12748 3.03471 R28 2.63933 0.00293 0.00000 0.00418 0.00469 2.64402 R29 2.01607 0.00093 0.00000 0.01052 0.01119 2.02726 A1 2.12972 0.00031 0.00000 -0.00968 -0.00987 2.11985 A2 2.32134 0.00049 0.00000 0.00791 0.00774 2.32907 A3 1.83110 -0.00078 0.00000 0.00195 0.00230 1.83340 A4 2.13466 0.00082 0.00000 0.00850 0.00871 2.14337 A5 2.27700 0.00041 0.00000 -0.00009 0.00013 2.27714 A6 1.87100 -0.00122 0.00000 -0.00808 -0.00857 1.86243 A7 1.94019 0.00115 0.00000 0.00469 0.00469 1.94488 A8 2.01708 0.00012 0.00000 -0.00040 -0.00053 2.01655 A9 2.08683 -0.00011 0.00000 -0.00365 -0.00380 2.08303 A10 2.14096 0.00002 0.00000 -0.00435 -0.00455 2.13641 A11 1.95176 -0.00030 0.00000 -0.00004 -0.00036 1.95140 A12 1.95144 0.00011 0.00000 -0.00882 -0.00898 1.94246 A13 1.59892 0.00073 0.00000 0.00929 0.00959 1.60851 A14 0.74051 -0.00023 0.00000 -0.02911 -0.02889 0.71161 A15 1.97088 0.00035 0.00000 -0.00166 -0.00164 1.96924 A16 1.96799 -0.00010 0.00000 0.01066 0.01051 1.97850 A17 1.99267 -0.00075 0.00000 -0.00791 -0.00769 1.98498 A18 2.36487 0.00003 0.00000 -0.00776 -0.00848 2.35639 A19 2.07102 0.00002 0.00000 -0.00295 -0.00391 2.06711 A20 2.01737 -0.00028 0.00000 -0.02640 -0.02697 1.99041 A21 1.81363 -0.00006 0.00000 0.02490 0.02538 1.83900 A22 2.29600 0.00003 0.00000 0.03367 0.03364 2.32964 A23 2.00300 0.00003 0.00000 -0.00744 -0.00779 1.99521 A24 1.83402 0.00050 0.00000 0.00458 0.00479 1.83881 A25 1.64246 -0.00011 0.00000 0.02729 0.02716 1.66962 A26 1.28911 -0.00002 0.00000 0.01894 0.01938 1.30849 A27 2.01733 -0.00045 0.00000 -0.01358 -0.01395 2.00338 A28 2.07647 0.00051 0.00000 0.00257 0.00266 2.07913 A29 2.12243 0.00014 0.00000 0.00631 0.00647 2.12889 A30 1.91883 -0.00033 0.00000 -0.00557 -0.00532 1.91351 A31 1.87667 0.00022 0.00000 0.00290 0.00294 1.87961 A32 1.95345 0.00006 0.00000 -0.00401 -0.00450 1.94895 A33 1.86363 0.00003 0.00000 0.00362 0.00354 1.86717 A34 1.93394 0.00010 0.00000 0.00137 0.00142 1.93536 A35 1.91426 -0.00007 0.00000 0.00215 0.00236 1.91662 A36 1.93182 0.00070 0.00000 -0.00047 -0.00099 1.93083 A37 1.92171 -0.00014 0.00000 -0.00157 -0.00153 1.92018 A38 1.88604 -0.00025 0.00000 0.00268 0.00293 1.88897 A39 1.93087 -0.00027 0.00000 -0.00082 -0.00050 1.93037 A40 1.91577 -0.00021 0.00000 0.00022 0.00022 1.91599 A41 1.87626 0.00015 0.00000 0.00007 -0.00002 1.87624 A42 2.30082 -0.00056 0.00000 0.01434 0.01249 2.31331 A43 1.59844 -0.00048 0.00000 -0.03055 -0.02977 1.56867 A44 1.92780 0.00003 0.00000 0.00221 0.00082 1.92862 A45 1.35205 -0.00001 0.00000 -0.02348 -0.02361 1.32845 A46 2.05256 0.00051 0.00000 -0.02224 -0.02304 2.02952 A47 3.52624 -0.00044 0.00000 -0.02834 -0.02894 3.49730 A48 1.76932 -0.00003 0.00000 -0.03909 -0.03923 1.73009 A49 0.89017 -0.00103 0.00000 -0.01739 -0.01733 0.87284 A50 1.03896 -0.00083 0.00000 -0.00961 -0.00954 1.02942 A51 2.22866 0.00027 0.00000 -0.05246 -0.05253 2.17612 A52 1.81705 0.00096 0.00000 0.00944 0.01028 1.82733 A53 2.00400 -0.00068 0.00000 -0.03233 -0.03173 1.97228 A54 1.76930 -0.00035 0.00000 0.04501 0.04533 1.81463 A55 1.49611 -0.00010 0.00000 0.05888 0.05908 1.55519 A56 3.82105 0.00028 0.00000 -0.02288 -0.02144 3.79961 A57 3.86595 0.00005 0.00000 0.05760 0.05872 3.92467 A58 1.13587 0.00001 0.00000 -0.07074 -0.07038 1.06549 A59 1.34189 0.00010 0.00000 -0.06087 -0.06009 1.28180 D1 -3.05684 0.00032 0.00000 -0.01839 -0.01861 -3.07545 D2 0.12762 0.00000 0.00000 -0.02250 -0.02253 0.10509 D3 -0.26936 -0.00016 0.00000 -0.06985 -0.07049 -0.33984 D4 -1.57030 0.00017 0.00000 -0.00665 -0.00649 -1.57680 D5 2.94356 0.00020 0.00000 0.03244 0.03274 2.97630 D6 2.82254 0.00019 0.00000 -0.06575 -0.06656 2.75598 D7 1.52159 0.00053 0.00000 -0.00255 -0.00256 1.51903 D8 -0.24773 0.00055 0.00000 0.03654 0.03667 -0.21106 D9 3.13584 0.00014 0.00000 0.01286 0.01263 -3.13472 D10 0.02562 -0.00026 0.00000 0.00303 0.00291 0.02853 D11 0.96304 -0.00052 0.00000 -0.03041 -0.02996 0.93308 D12 3.00192 0.00011 0.00000 0.00812 0.00836 3.01028 D13 -0.86403 0.00006 0.00000 -0.04948 -0.05036 -0.91439 D14 -2.21340 -0.00008 0.00000 -0.01929 -0.01903 -2.23244 D15 -0.17452 0.00055 0.00000 0.01923 0.01928 -0.15524 D16 2.24271 0.00051 0.00000 -0.03836 -0.03944 2.20328 D17 3.01186 0.00020 0.00000 0.00218 0.00212 3.01398 D18 0.78223 -0.00011 0.00000 0.01165 0.01186 0.79409 D19 -1.25810 0.00036 0.00000 0.01814 0.01804 -1.24006 D20 -1.56515 -0.00014 0.00000 -0.00119 -0.00153 -1.56668 D21 0.15620 0.00009 0.00000 0.03341 0.03338 0.18957 D22 -2.07344 -0.00023 0.00000 0.04288 0.04311 -2.03032 D23 2.16942 0.00024 0.00000 0.04936 0.04929 2.21872 D24 1.86237 -0.00026 0.00000 0.03003 0.02972 1.89210 D25 0.12400 -0.00043 0.00000 0.01465 0.01460 0.13860 D26 2.88722 0.00011 0.00000 0.00329 0.00322 2.89044 D27 2.96988 -0.00033 0.00000 -0.01749 -0.01754 2.95234 D28 -0.55008 0.00021 0.00000 -0.02885 -0.02892 -0.57900 D29 -0.85608 -0.00003 0.00000 -0.00195 -0.00213 -0.85821 D30 -2.99645 -0.00007 0.00000 0.00047 0.00021 -2.99624 D31 1.24218 -0.00003 0.00000 -0.00029 -0.00062 1.24157 D32 -3.07544 0.00001 0.00000 0.00681 0.00708 -3.06835 D33 1.06737 -0.00004 0.00000 0.00924 0.00942 1.07679 D34 -0.97718 0.00001 0.00000 0.00848 0.00860 -0.96858 D35 0.92915 0.00053 0.00000 0.00044 0.00070 0.92985 D36 -1.21122 0.00049 0.00000 0.00286 0.00304 -1.20818 D37 3.02741 0.00053 0.00000 0.00211 0.00222 3.02963 D38 -0.09931 -0.00027 0.00000 -0.05141 -0.05106 -0.15037 D39 -2.23969 -0.00031 0.00000 -0.04898 -0.04872 -2.28841 D40 1.99895 -0.00027 0.00000 -0.04974 -0.04954 1.94941 D41 -1.67262 0.00033 0.00000 0.07091 0.07134 -1.60129 D42 -0.26349 -0.00014 0.00000 0.00091 0.00109 -0.26240 D43 1.39355 -0.00007 0.00000 -0.03633 -0.03568 1.35788 D44 0.32630 0.00032 0.00000 0.07764 0.07802 0.40431 D45 1.73543 -0.00015 0.00000 0.00764 0.00777 1.74320 D46 -2.89071 -0.00008 0.00000 -0.02959 -0.02900 -2.91971 D47 2.60631 0.00001 0.00000 0.07797 0.07840 2.68472 D48 -2.26773 -0.00045 0.00000 0.00797 0.00815 -2.25958 D49 -0.61070 -0.00039 0.00000 -0.02927 -0.02861 -0.63931 D50 2.74542 -0.00031 0.00000 -0.01181 -0.01199 2.73343 D51 1.50839 -0.00017 0.00000 0.03718 0.03700 1.54539 D52 2.86682 0.00085 0.00000 0.01108 0.01098 2.87781 D53 0.11444 0.00021 0.00000 0.02381 0.02380 0.13824 D54 -0.93313 0.00052 0.00000 -0.04720 -0.04679 -0.97992 D55 2.59767 -0.00012 0.00000 -0.03447 -0.03397 2.56370 D56 0.83943 0.00026 0.00000 -0.01129 -0.01171 0.82772 D57 -1.91295 -0.00038 0.00000 0.00144 0.00111 -1.91184 D58 0.65024 0.00025 0.00000 -0.02730 -0.02764 0.62260 D59 -2.10214 -0.00039 0.00000 -0.01457 -0.01482 -2.11696 D60 2.93905 -0.00006 0.00000 0.05259 0.05222 2.99126 D61 -1.32154 -0.00008 0.00000 0.05556 0.05523 -1.26630 D62 0.78186 0.00001 0.00000 0.05768 0.05734 0.83920 D63 -0.83512 -0.00037 0.00000 -0.00132 -0.00123 -0.83636 D64 1.18748 -0.00040 0.00000 0.00165 0.00178 1.18926 D65 -2.99231 -0.00031 0.00000 0.00378 0.00389 -2.98842 D66 1.06182 0.00014 0.00000 0.01606 0.01616 1.07798 D67 3.08442 0.00012 0.00000 0.01903 0.01918 3.10360 D68 -1.09536 0.00020 0.00000 0.02116 0.02128 -1.07408 D69 0.69053 -0.00007 0.00000 0.00839 0.00864 0.69917 D70 2.71313 -0.00010 0.00000 0.01136 0.01166 2.72479 D71 -1.46665 -0.00001 0.00000 0.01349 0.01377 -1.45289 D72 1.36944 0.00084 0.00000 0.02011 0.01984 1.38929 D73 -0.69026 -0.00035 0.00000 -0.00395 -0.00347 -0.69373 D74 -2.84894 -0.00005 0.00000 0.00981 0.00888 -2.84006 D75 -0.81824 0.00060 0.00000 0.00863 0.00864 -0.80960 D76 -2.87795 -0.00059 0.00000 -0.01542 -0.01467 -2.89262 D77 1.24656 -0.00029 0.00000 -0.00167 -0.00232 1.24424 D78 -2.86060 0.00050 0.00000 0.00626 0.00631 -2.85429 D79 1.36288 -0.00069 0.00000 -0.01780 -0.01700 1.34588 D80 -0.79579 -0.00039 0.00000 -0.00404 -0.00465 -0.80044 D81 0.38353 -0.00005 0.00000 0.02269 0.02216 0.40568 D82 2.30581 -0.00044 0.00000 0.00385 0.00351 2.30933 D83 0.13055 -0.00047 0.00000 -0.03108 -0.03092 0.09963 D84 2.26558 -0.00035 0.00000 -0.03396 -0.03387 2.23171 D85 -1.94986 -0.00046 0.00000 -0.03424 -0.03408 -1.98393 D86 -2.01812 -0.00016 0.00000 -0.02199 -0.02187 -2.03999 D87 0.11692 -0.00004 0.00000 -0.02487 -0.02482 0.09209 D88 2.18467 -0.00015 0.00000 -0.02515 -0.02503 2.15964 D89 2.21193 -0.00021 0.00000 -0.02858 -0.02855 2.18338 D90 -1.93623 -0.00009 0.00000 -0.03146 -0.03150 -1.96773 D91 0.13152 -0.00020 0.00000 -0.03174 -0.03170 0.09982 D92 2.31486 -0.00045 0.00000 0.02726 0.02718 2.34204 D93 1.84528 -0.00053 0.00000 0.03002 0.02987 1.87515 D94 0.25769 -0.00033 0.00000 -0.03245 -0.03280 0.22490 D95 2.59501 0.00029 0.00000 -0.06372 -0.06312 2.53188 D96 -2.82394 0.00001 0.00000 0.05203 0.05044 -2.77350 D97 -0.48663 0.00064 0.00000 0.02076 0.02011 -0.46652 D98 2.43059 0.00017 0.00000 -0.07620 -0.07525 2.35535 D99 2.18906 0.00060 0.00000 -0.07491 -0.07401 2.11506 D100 2.66972 -0.00017 0.00000 0.02091 0.02041 2.69014 D101 2.39761 -0.00004 0.00000 0.03150 0.03097 2.42858 D102 -1.54549 -0.00019 0.00000 -0.03480 -0.03478 -1.58028 D103 -1.88517 0.00011 0.00000 -0.03591 -0.03583 -1.92100 D104 -1.79267 -0.00008 0.00000 -0.03027 -0.03027 -1.82294 D105 -2.13235 0.00022 0.00000 -0.03138 -0.03131 -2.16366 D106 2.26650 0.00006 0.00000 -0.03729 -0.03758 2.22892 D107 1.85139 0.00033 0.00000 -0.04674 -0.04784 1.80355 Item Value Threshold Converged? Maximum Force 0.004085 0.000450 NO RMS Force 0.000687 0.000300 NO Maximum Displacement 0.175040 0.001800 NO RMS Displacement 0.031145 0.001200 NO Predicted change in Energy=-5.647423D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.305420 1.002420 -1.279657 2 8 0 0.550423 5.491126 -1.085947 3 6 0 0.916857 4.370869 -0.895456 4 6 0 0.752307 2.062445 -0.975447 5 8 0 0.188622 3.262400 -1.386863 6 6 0 4.058631 3.889160 -1.257471 7 6 0 3.456256 4.368436 0.092349 8 6 0 3.682047 1.740342 -0.341468 9 6 0 4.235944 2.500544 -1.382870 10 1 0 4.572217 4.594353 -1.885012 11 1 0 4.422726 2.083425 -2.353771 12 1 0 3.561077 0.683356 -0.488261 13 1 0 3.463370 5.443357 0.174902 14 6 0 4.188577 2.132567 1.060423 15 1 0 3.610339 1.613220 1.814853 16 1 0 5.210305 1.785171 1.150313 17 6 0 4.133351 3.675643 1.281849 18 1 0 3.605036 3.910528 2.197446 19 1 0 5.138052 4.068542 1.375664 20 6 0 2.086088 3.798078 -0.250476 21 1 0 2.862188 3.807923 -1.656349 22 6 0 1.936573 2.414659 -0.104062 23 1 0 1.903458 1.943070 0.858936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.499558 0.000000 3 C 3.444984 1.193958 0.000000 4 C 1.189918 3.436396 2.315664 0.000000 5 O 2.265534 2.277865 1.414395 1.388127 0.000000 6 C 4.735013 3.860471 3.199038 3.787902 3.922569 7 C 4.810429 3.330567 2.724759 3.710677 3.753507 8 C 3.581388 4.942640 3.856533 3.014806 3.951397 9 C 4.207618 4.755503 3.840837 3.534636 4.118405 10 H 5.610169 4.197324 3.793523 4.672213 4.608488 11 H 4.390273 5.311735 4.432854 3.920739 4.500281 12 H 3.365622 5.704026 4.555816 3.166768 4.339632 13 H 5.640063 3.174474 2.963212 4.483719 4.233162 14 C 4.672485 5.396572 4.420363 3.994701 4.823420 15 H 4.568541 5.728515 4.712245 4.019444 4.967790 16 H 5.529498 6.359988 5.413381 4.946663 5.816938 17 C 5.325457 4.662597 3.945862 4.373700 4.780553 18 H 5.606675 4.754958 4.123623 4.649809 4.993920 19 H 6.309213 5.397186 4.802903 5.365343 5.725232 20 C 3.470691 2.433657 1.452993 2.305857 2.275677 21 H 3.814421 2.915954 2.163372 2.821688 2.741929 22 C 2.457052 3.514279 2.343690 1.511903 2.327999 23 H 2.830571 4.266377 3.153646 2.168954 3.118479 6 7 8 9 10 6 C 0.000000 7 C 1.553890 0.000000 8 C 2.366072 2.673210 0.000000 9 C 1.405496 2.504637 1.403291 0.000000 10 H 1.074651 2.281746 3.364567 2.179281 0.000000 11 H 2.143622 3.484084 2.171560 1.073091 2.558680 12 H 3.334130 3.732011 1.073965 2.134934 4.274250 13 H 2.195804 1.078110 3.745234 3.418139 2.488693 14 C 2.911209 2.544124 1.541334 2.471301 3.857869 15 H 3.849681 3.252995 2.161255 3.377004 4.847821 16 H 3.398609 3.296851 2.136116 2.806804 4.184717 17 C 2.549376 1.534056 2.565974 2.914123 3.326506 18 H 3.484632 2.159456 3.340916 3.899328 4.250826 19 H 2.851443 2.136650 3.238674 3.298776 3.350918 20 C 2.216588 1.523219 2.605694 2.754595 3.080032 21 H 1.263795 1.930036 2.583791 1.916047 1.896037 22 C 2.829777 2.482994 1.886199 2.632458 3.856095 23 H 3.593218 2.980140 2.155330 3.282829 4.656268 11 12 13 14 15 11 H 0.000000 12 H 2.486516 0.000000 13 H 4.313200 4.806968 0.000000 14 C 3.422566 2.211875 3.503056 0.000000 15 H 4.272996 2.484232 4.169052 1.083165 0.000000 16 H 3.603865 2.572717 4.169596 1.082909 1.740997 17 C 3.979526 3.523431 2.190666 1.559860 2.193451 18 H 4.971971 4.198761 2.541716 2.189631 2.328955 19 H 4.284981 4.173793 2.477197 2.179192 2.924962 20 C 3.581028 3.454508 2.187418 2.985439 3.370836 21 H 2.428079 3.408195 2.527755 3.456440 4.174410 22 C 3.369253 2.405001 3.403225 2.550907 2.669463 23 H 4.085083 2.479822 3.892716 2.301799 1.983941 16 17 18 19 20 16 H 0.000000 17 C 2.179682 0.000000 18 H 2.861907 1.082869 0.000000 19 H 2.295601 1.082864 1.746549 0.000000 20 C 3.971742 2.560136 2.883084 3.468713 0.000000 21 H 4.181212 3.204117 3.926078 3.800077 1.605898 22 C 3.561886 2.887329 3.212216 3.895432 1.399157 23 H 3.323412 2.855362 2.925383 3.904771 2.169148 21 22 23 21 H 0.000000 22 C 2.282005 0.000000 23 H 3.274676 1.072781 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.050631 2.284629 -0.031213 2 8 0 -2.094644 -2.214399 -0.084441 3 6 0 -1.599903 -1.129079 -0.137789 4 6 0 -1.605956 1.186571 -0.142740 5 8 0 -2.370098 0.043033 0.045149 6 6 0 1.223547 -0.849083 1.339902 7 6 0 1.117125 -1.334112 -0.132510 8 6 0 1.369636 1.286373 0.331547 9 6 0 1.448501 0.527882 1.509553 10 1 0 1.419261 -1.564720 2.117356 11 1 0 1.301617 0.965652 2.478215 12 1 0 1.284532 2.353684 0.415248 13 1 0 1.071815 -2.409294 -0.197718 14 6 0 2.318675 0.811042 -0.786084 15 1 0 2.094780 1.341251 -1.703687 16 1 0 3.326707 1.084890 -0.500481 17 6 0 2.230179 -0.731630 -0.999375 18 1 0 2.053669 -0.962559 -2.042505 19 1 0 3.167446 -1.194885 -0.717380 20 6 0 -0.236384 -0.660260 -0.317267 21 1 0 -0.026184 -0.672708 1.274766 22 6 0 -0.216800 0.724027 -0.519766 23 1 0 0.137621 1.162206 -1.432588 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2873143 0.8053034 0.6122403 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 819.9482711586 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.99D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\final project\Dielsalder_react_prod_ENDO_Qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.000553 0.004829 0.000691 Ang= 0.56 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.535895807 A.U. after 15 cycles NFock= 15 Conv=0.51D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000342536 -0.000146096 0.000304483 2 8 -0.000855636 0.001054190 -0.000534093 3 6 0.003963931 0.002231631 0.001658635 4 6 -0.001075465 0.003778787 -0.000866248 5 8 -0.001243943 -0.003222653 -0.000049504 6 6 0.002353063 0.002408928 0.002209948 7 6 0.002234767 0.000149136 -0.001557907 8 6 -0.001712810 -0.002314227 0.002946242 9 6 -0.001301793 -0.000416876 -0.002873009 10 1 -0.000256371 -0.000081621 -0.000299154 11 1 0.000906481 -0.000295453 0.000363346 12 1 0.003033474 -0.001922698 -0.001252050 13 1 -0.000389836 0.000387107 0.000253088 14 6 0.002701271 0.000120325 0.000524146 15 1 -0.000241453 0.000243255 -0.000181568 16 1 0.000136180 0.000000098 0.000361472 17 6 -0.000884546 0.000192967 0.000827668 18 1 -0.000389991 -0.000157835 -0.000333332 19 1 0.000066720 -0.000023452 0.000296063 20 6 -0.005139609 0.004804573 0.003905905 21 1 -0.000383995 0.000539931 -0.007076891 22 6 -0.000110040 -0.007670705 0.000394686 23 1 -0.001752934 0.000340691 0.000978075 ------------------------------------------------------------------- Cartesian Forces: Max 0.007670705 RMS 0.002115922 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005210789 RMS 0.000812346 Search for a saddle point. Step number 102 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 101 102 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02138 -0.00081 0.00740 0.00849 0.01196 Eigenvalues --- 0.01500 0.01642 0.01928 0.01947 0.02316 Eigenvalues --- 0.02485 0.02790 0.02835 0.03170 0.03476 Eigenvalues --- 0.03749 0.03879 0.03975 0.04193 0.04322 Eigenvalues --- 0.04374 0.04546 0.04967 0.05832 0.06627 Eigenvalues --- 0.06766 0.07778 0.08061 0.08376 0.09339 Eigenvalues --- 0.10783 0.11606 0.12106 0.12240 0.13659 Eigenvalues --- 0.14055 0.15971 0.16410 0.17658 0.18718 Eigenvalues --- 0.22615 0.23191 0.23735 0.25098 0.25576 Eigenvalues --- 0.26346 0.27532 0.28283 0.29290 0.29479 Eigenvalues --- 0.29665 0.30094 0.30727 0.31155 0.34101 Eigenvalues --- 0.35245 0.35628 0.35758 0.36438 0.45756 Eigenvalues --- 0.57193 0.85689 0.871571000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R17 D40 D39 D38 R21 1 0.28432 -0.21630 -0.21327 -0.21055 -0.20271 R18 R27 D51 D81 A14 1 0.17541 0.16586 0.15580 -0.15525 -0.15493 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00120 -0.00840 -0.00093 -0.02138 2 R2 0.00102 -0.00107 -0.00123 -0.00081 3 R3 -0.02205 -0.02731 0.00009 0.00740 4 R4 0.00773 0.01077 -0.00030 0.00849 5 R5 -0.02080 0.00364 -0.00006 0.01196 6 R6 0.00611 0.00226 0.00029 0.01500 7 R7 -0.00630 0.01630 0.00010 0.01642 8 R8 -0.02405 0.03474 -0.00079 0.01928 9 R9 0.00081 -0.00035 0.00082 0.01947 10 R10 -0.01387 0.00712 0.00031 0.02316 11 R11 0.00469 -0.02779 0.00050 0.02485 12 R12 -0.03254 0.01601 -0.00135 0.02790 13 R13 -0.24321 -0.13355 0.00041 0.02835 14 R14 -0.01009 -0.09220 -0.00043 0.03170 15 R15 0.00646 -0.00699 0.00052 0.03476 16 R16 -0.04115 0.02130 0.00009 0.03749 17 R17 -0.22970 0.28432 0.00006 0.03879 18 R18 -0.17309 0.17541 0.00048 0.03975 19 R19 0.00088 0.00070 0.00062 0.04193 20 R20 -0.26994 0.09890 0.00070 0.04322 21 R21 -0.22240 -0.20271 -0.00012 0.04374 22 R22 0.00157 0.00249 -0.00059 0.04546 23 R23 0.00160 -0.00109 -0.00038 0.04967 24 R24 -0.05423 0.00556 0.00082 0.05832 25 R25 0.00158 0.00036 -0.00042 0.06627 26 R26 0.00160 0.00172 -0.00137 0.06766 27 R27 -0.03584 0.16586 0.00064 0.07778 28 R28 0.08214 -0.08327 0.00054 0.08061 29 R29 -0.04043 -0.01323 0.00115 0.08376 30 A1 -0.01349 0.01025 -0.00167 0.09339 31 A2 -0.00998 -0.02102 0.00120 0.10783 32 A3 0.02296 0.01131 -0.00397 0.11606 33 A4 -0.01512 0.01144 0.00002 0.12106 34 A5 -0.00982 0.01091 -0.00211 0.12240 35 A6 0.02464 -0.02156 -0.00040 0.13659 36 A7 -0.00213 -0.00564 0.00445 0.14055 37 A8 -0.01830 -0.01518 0.00071 0.15971 38 A9 0.01843 -0.01849 0.00019 0.16410 39 A10 0.00046 -0.01226 0.00252 0.17658 40 A11 -0.01713 -0.02733 0.00239 0.18718 41 A12 -0.00247 0.04385 0.00004 0.22615 42 A13 0.12334 -0.06844 -0.00092 0.23191 43 A14 0.09720 -0.15493 0.00022 0.23735 44 A15 -0.02436 -0.00100 -0.00008 0.25098 45 A16 0.05720 -0.01124 -0.00028 0.25576 46 A17 -0.11255 0.05414 -0.00009 0.26346 47 A18 0.03048 0.02835 0.00193 0.27532 48 A19 -0.01074 0.03380 -0.00026 0.28283 49 A20 0.05007 0.06564 -0.00005 0.29290 50 A21 0.13366 -0.09780 -0.00108 0.29479 51 A22 0.14587 -0.10453 0.00052 0.29665 52 A23 -0.05241 0.00400 0.00005 0.30094 53 A24 -0.04311 -0.01308 -0.00036 0.30727 54 A25 -0.07845 -0.03657 -0.00005 0.31155 55 A26 -0.09794 0.00656 0.00236 0.34101 56 A27 -0.02041 0.02630 -0.00133 0.35245 57 A28 0.00977 -0.02234 0.00017 0.35628 58 A29 0.01932 -0.00674 0.00073 0.35758 59 A30 0.02218 -0.00808 0.00176 0.36438 60 A31 -0.00048 0.00513 -0.00150 0.45756 61 A32 -0.03622 0.01897 0.00589 0.57193 62 A33 -0.00559 -0.00031 0.00136 0.85689 63 A34 0.00261 -0.01293 0.00158 0.87157 64 A35 0.01883 -0.00310 0.000001000.00000 65 A36 0.01061 -0.01165 0.000001000.00000 66 A37 -0.01466 0.01388 0.000001000.00000 67 A38 0.00815 -0.00385 0.000001000.00000 68 A39 -0.00180 0.00090 0.000001000.00000 69 A40 -0.00430 0.00300 0.000001000.00000 70 A41 0.00193 -0.00206 0.000001000.00000 71 A42 0.03562 -0.02448 0.000001000.00000 72 A43 -0.07048 -0.00099 0.000001000.00000 73 A44 -0.02468 -0.01000 0.000001000.00000 74 A45 -0.08644 -0.10735 0.000001000.00000 75 A46 -0.03643 0.02267 0.000001000.00000 76 A47 -0.09516 -0.01099 0.000001000.00000 77 A48 0.00727 0.05829 0.000001000.00000 78 A49 0.04054 0.01865 0.000001000.00000 79 A50 0.07076 0.04648 0.000001000.00000 80 A51 -0.10109 -0.05197 0.000001000.00000 81 A52 -0.02339 0.02819 0.000001000.00000 82 A53 0.04779 0.02581 0.000001000.00000 83 A54 0.00577 -0.01987 0.000001000.00000 84 A55 0.02577 -0.03653 0.000001000.00000 85 A56 0.02440 0.05400 0.000001000.00000 86 A57 -0.07194 -0.09846 0.000001000.00000 87 A58 -0.03894 0.06531 0.000001000.00000 88 A59 -0.00952 0.07216 0.000001000.00000 89 D1 -0.00561 -0.03990 0.000001000.00000 90 D2 0.00611 -0.05166 0.000001000.00000 91 D3 -0.18820 -0.06969 0.000001000.00000 92 D4 0.01229 0.07313 0.000001000.00000 93 D5 0.00502 0.01484 0.000001000.00000 94 D6 -0.20193 -0.05466 0.000001000.00000 95 D7 -0.00144 0.08816 0.000001000.00000 96 D8 -0.00871 0.02987 0.000001000.00000 97 D9 -0.00827 0.08359 0.000001000.00000 98 D10 0.00478 0.04921 0.000001000.00000 99 D11 0.08913 -0.03339 0.000001000.00000 100 D12 0.00614 -0.07023 0.000001000.00000 101 D13 0.07808 0.02823 0.000001000.00000 102 D14 0.07467 0.00454 0.000001000.00000 103 D15 -0.00831 -0.03230 0.000001000.00000 104 D16 0.06363 0.06616 0.000001000.00000 105 D17 -0.02646 -0.04589 0.000001000.00000 106 D18 0.02166 -0.05787 0.000001000.00000 107 D19 0.08989 -0.09665 0.000001000.00000 108 D20 0.02818 -0.14520 0.000001000.00000 109 D21 -0.02820 0.10578 0.000001000.00000 110 D22 0.01992 0.09381 0.000001000.00000 111 D23 0.08814 0.05503 0.000001000.00000 112 D24 0.02644 0.00648 0.000001000.00000 113 D25 -0.03455 0.03004 0.000001000.00000 114 D26 -0.00793 0.02174 0.000001000.00000 115 D27 -0.02932 -0.12801 0.000001000.00000 116 D28 -0.00270 -0.13630 0.000001000.00000 117 D29 -0.03164 -0.00564 0.000001000.00000 118 D30 -0.02654 -0.00837 0.000001000.00000 119 D31 -0.02541 -0.01140 0.000001000.00000 120 D32 0.01290 -0.00373 0.000001000.00000 121 D33 0.01799 -0.00645 0.000001000.00000 122 D34 0.01913 -0.00948 0.000001000.00000 123 D35 0.05917 -0.03738 0.000001000.00000 124 D36 0.06427 -0.04010 0.000001000.00000 125 D37 0.06540 -0.04313 0.000001000.00000 126 D38 0.09654 -0.21055 0.000001000.00000 127 D39 0.10164 -0.21327 0.000001000.00000 128 D40 0.10277 -0.21630 0.000001000.00000 129 D41 0.13438 0.12454 0.000001000.00000 130 D42 -0.07020 0.02715 0.000001000.00000 131 D43 -0.06614 0.03336 0.000001000.00000 132 D44 0.19003 0.05753 0.000001000.00000 133 D45 -0.01456 -0.03986 0.000001000.00000 134 D46 -0.01049 -0.03366 0.000001000.00000 135 D47 0.10261 0.09666 0.000001000.00000 136 D48 -0.10197 -0.00073 0.000001000.00000 137 D49 -0.09791 0.00547 0.000001000.00000 138 D50 -0.06227 -0.03510 0.000001000.00000 139 D51 -0.15673 0.15580 0.000001000.00000 140 D52 0.02994 -0.06307 0.000001000.00000 141 D53 0.00520 -0.05098 0.000001000.00000 142 D54 -0.00767 0.07563 0.000001000.00000 143 D55 -0.03241 0.08772 0.000001000.00000 144 D56 -0.00912 0.00737 0.000001000.00000 145 D57 -0.03386 0.01946 0.000001000.00000 146 D58 -0.03277 0.09860 0.000001000.00000 147 D59 -0.05751 0.11069 0.000001000.00000 148 D60 0.00225 -0.14626 0.000001000.00000 149 D61 0.00711 -0.14807 0.000001000.00000 150 D62 0.00810 -0.13706 0.000001000.00000 151 D63 -0.01850 -0.00228 0.000001000.00000 152 D64 -0.01364 -0.00408 0.000001000.00000 153 D65 -0.01266 0.00692 0.000001000.00000 154 D66 -0.12161 -0.03483 0.000001000.00000 155 D67 -0.11676 -0.03663 0.000001000.00000 156 D68 -0.11577 -0.02563 0.000001000.00000 157 D69 -0.12423 -0.03637 0.000001000.00000 158 D70 -0.11938 -0.03817 0.000001000.00000 159 D71 -0.11839 -0.02717 0.000001000.00000 160 D72 -0.06023 -0.07639 0.000001000.00000 161 D73 0.03509 -0.06199 0.000001000.00000 162 D74 -0.01480 -0.08995 0.000001000.00000 163 D75 -0.09648 -0.05613 0.000001000.00000 164 D76 -0.00115 -0.04173 0.000001000.00000 165 D77 -0.05105 -0.06969 0.000001000.00000 166 D78 -0.00146 -0.04395 0.000001000.00000 167 D79 0.09387 -0.02955 0.000001000.00000 168 D80 0.04397 -0.05751 0.000001000.00000 169 D81 0.02319 -0.15525 0.000001000.00000 170 D82 0.00944 -0.06334 0.000001000.00000 171 D83 0.02060 0.10155 0.000001000.00000 172 D84 0.00802 0.11181 0.000001000.00000 173 D85 0.00662 0.11168 0.000001000.00000 174 D86 0.01578 0.10779 0.000001000.00000 175 D87 0.00320 0.11806 0.000001000.00000 176 D88 0.00179 0.11793 0.000001000.00000 177 D89 0.00932 0.11801 0.000001000.00000 178 D90 -0.00326 0.12827 0.000001000.00000 179 D91 -0.00466 0.12815 0.000001000.00000 180 D92 0.08317 0.00055 0.000001000.00000 181 D93 0.09576 -0.01446 0.000001000.00000 182 D94 0.00613 -0.00004 0.000001000.00000 183 D95 -0.12344 -0.05682 0.000001000.00000 184 D96 0.15680 0.07392 0.000001000.00000 185 D97 0.02723 0.01714 0.000001000.00000 186 D98 -0.14406 -0.03351 0.000001000.00000 187 D99 -0.15555 -0.01914 0.000001000.00000 188 D100 0.08939 0.02854 0.000001000.00000 189 D101 0.10873 0.00700 0.000001000.00000 190 D102 -0.00650 -0.03042 0.000001000.00000 191 D103 -0.01546 -0.00525 0.000001000.00000 192 D104 0.01303 -0.03864 0.000001000.00000 193 D105 0.00407 -0.01347 0.000001000.00000 194 D106 -0.08590 -0.06988 0.000001000.00000 195 D107 -0.11226 -0.03998 0.000001000.00000 RFO step: Lambda0=4.022486173D-05 Lambda=-2.04725546D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.443 Iteration 1 RMS(Cart)= 0.02824842 RMS(Int)= 0.00070777 Iteration 2 RMS(Cart)= 0.00063876 RMS(Int)= 0.00041579 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00041579 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.24862 -0.00008 0.00000 0.00124 0.00124 2.24986 R2 2.25625 0.00134 0.00000 0.00311 0.00311 2.25937 R3 2.67282 0.00301 0.00000 0.02104 0.02094 2.69376 R4 2.74576 -0.00143 0.00000 -0.02656 -0.02639 2.71937 R5 2.62318 -0.00062 0.00000 -0.02974 -0.03000 2.59318 R6 2.85708 -0.00018 0.00000 0.01520 0.01508 2.87217 R7 2.93643 -0.00050 0.00000 -0.00272 -0.00270 2.93373 R8 2.65600 0.00276 0.00000 0.00599 0.00588 2.66188 R9 2.03080 0.00000 0.00000 0.00063 0.00063 2.03143 R10 2.03733 -0.00019 0.00000 0.00050 0.00094 2.03827 R11 2.89895 0.00120 0.00000 0.00222 0.00207 2.90102 R12 2.87847 0.00034 0.00000 0.00187 0.00290 2.88137 R13 3.64724 0.00258 0.00000 0.01973 0.01968 3.66692 R14 2.65184 0.00272 0.00000 0.01507 0.01493 2.66676 R15 2.02950 0.00112 0.00000 0.00142 0.00153 2.03103 R16 2.91270 0.00105 0.00000 0.01332 0.01356 2.92625 R17 3.56440 0.00133 0.00000 -0.16878 -0.16890 3.39550 R18 4.07298 0.00032 0.00000 -0.06720 -0.06753 4.00545 R19 2.02785 -0.00006 0.00000 0.00030 0.00030 2.02815 R20 4.68619 0.00177 0.00000 -0.07480 -0.07504 4.61114 R21 4.77676 0.00097 0.00000 -0.00466 -0.00531 4.77145 R22 2.04688 -0.00011 0.00000 0.00073 0.00073 2.04762 R23 2.04640 0.00016 0.00000 -0.00108 -0.00108 2.04532 R24 2.94771 0.00076 0.00000 0.00318 0.00326 2.95097 R25 2.04633 -0.00013 0.00000 -0.00001 -0.00001 2.04631 R26 2.04632 0.00008 0.00000 0.00003 0.00003 2.04634 R27 3.03471 0.00382 0.00000 0.14810 0.14825 3.18296 R28 2.64402 0.00521 0.00000 0.02510 0.02566 2.66969 R29 2.02726 0.00045 0.00000 0.00258 0.00308 2.03034 A1 2.11985 -0.00018 0.00000 -0.01613 -0.01625 2.10360 A2 2.32907 0.00113 0.00000 0.01361 0.01351 2.34258 A3 1.83340 -0.00094 0.00000 0.00284 0.00302 1.83642 A4 2.14337 0.00016 0.00000 0.00830 0.00842 2.15180 A5 2.27714 -0.00092 0.00000 -0.02117 -0.02104 2.25610 A6 1.86243 0.00076 0.00000 0.01296 0.01269 1.87511 A7 1.94488 0.00075 0.00000 -0.00137 -0.00166 1.94321 A8 2.01655 -0.00024 0.00000 -0.00779 -0.00801 2.00855 A9 2.08303 0.00042 0.00000 0.00115 0.00074 2.08377 A10 2.13641 -0.00010 0.00000 -0.00637 -0.00670 2.12971 A11 1.95140 -0.00019 0.00000 -0.00409 -0.00446 1.94694 A12 1.94246 -0.00052 0.00000 -0.00417 -0.00418 1.93828 A13 1.60851 0.00140 0.00000 0.01896 0.01949 1.62799 A14 0.71161 0.00090 0.00000 -0.02156 -0.02078 0.69083 A15 1.96924 0.00051 0.00000 -0.00529 -0.00521 1.96403 A16 1.97850 -0.00061 0.00000 0.00542 0.00546 1.98396 A17 1.98498 -0.00052 0.00000 -0.00710 -0.00746 1.97752 A18 2.35639 0.00043 0.00000 0.01252 0.01190 2.36829 A19 2.06711 -0.00017 0.00000 -0.01173 -0.01230 2.05481 A20 1.99041 -0.00066 0.00000 -0.02710 -0.02761 1.96280 A21 1.83900 -0.00018 0.00000 0.02028 0.02078 1.85979 A22 2.32964 -0.00012 0.00000 0.03343 0.03385 2.36349 A23 1.99521 0.00047 0.00000 0.00036 -0.00021 1.99499 A24 1.83881 0.00059 0.00000 0.00542 0.00560 1.84441 A25 1.66962 0.00010 0.00000 0.03056 0.03025 1.69987 A26 1.30849 0.00027 0.00000 0.03321 0.03331 1.34180 A27 2.00338 0.00044 0.00000 -0.00437 -0.00444 1.99894 A28 2.07913 0.00000 0.00000 0.00174 0.00178 2.08091 A29 2.12889 -0.00016 0.00000 0.00339 0.00339 2.13229 A30 1.91351 -0.00025 0.00000 -0.01068 -0.01071 1.90280 A31 1.87961 0.00073 0.00000 0.00920 0.00926 1.88887 A32 1.94895 -0.00055 0.00000 -0.00484 -0.00491 1.94404 A33 1.86717 -0.00007 0.00000 0.00561 0.00564 1.87281 A34 1.93536 0.00032 0.00000 0.00046 0.00044 1.93580 A35 1.91662 -0.00014 0.00000 0.00095 0.00091 1.91753 A36 1.93083 0.00142 0.00000 -0.00409 -0.00449 1.92634 A37 1.92018 -0.00048 0.00000 -0.00102 -0.00089 1.91930 A38 1.88897 -0.00038 0.00000 0.00297 0.00307 1.89204 A39 1.93037 -0.00034 0.00000 0.00050 0.00079 1.93116 A40 1.91599 -0.00057 0.00000 0.00078 0.00072 1.91671 A41 1.87624 0.00031 0.00000 0.00108 0.00101 1.87725 A42 2.31331 -0.00002 0.00000 -0.00388 -0.00673 2.30659 A43 1.56867 -0.00050 0.00000 -0.03644 -0.03634 1.53233 A44 1.92862 0.00076 0.00000 0.01060 0.00950 1.93812 A45 1.32845 -0.00003 0.00000 -0.03293 -0.03301 1.29544 A46 2.02952 -0.00078 0.00000 -0.02181 -0.02274 2.00678 A47 3.49730 0.00026 0.00000 -0.02585 -0.02684 3.47045 A48 1.73009 0.00010 0.00000 -0.03318 -0.03381 1.69628 A49 0.87284 -0.00071 0.00000 -0.01538 -0.01539 0.85744 A50 1.02942 -0.00064 0.00000 -0.00259 -0.00278 1.02664 A51 2.17612 0.00096 0.00000 -0.03384 -0.03377 2.14236 A52 1.82733 -0.00128 0.00000 -0.01836 -0.01779 1.80954 A53 1.97228 0.00054 0.00000 -0.01118 -0.01081 1.96146 A54 1.81463 0.00028 0.00000 0.03985 0.03962 1.85425 A55 1.55519 -0.00059 0.00000 0.04394 0.04404 1.59923 A56 3.79961 -0.00074 0.00000 -0.02953 -0.02860 3.77101 A57 3.92467 0.00010 0.00000 0.04463 0.04530 3.96997 A58 1.06549 0.00052 0.00000 -0.05453 -0.05446 1.01102 A59 1.28180 0.00059 0.00000 -0.03786 -0.03739 1.24441 D1 -3.07545 -0.00004 0.00000 -0.03265 -0.03287 -3.10832 D2 0.10509 -0.00026 0.00000 -0.04028 -0.04015 0.06494 D3 -0.33984 -0.00029 0.00000 -0.08410 -0.08413 -0.42397 D4 -1.57680 0.00023 0.00000 -0.00400 -0.00439 -1.58119 D5 2.97630 0.00013 0.00000 0.02918 0.02942 3.00572 D6 2.75598 -0.00009 0.00000 -0.07617 -0.07643 2.67955 D7 1.51903 0.00043 0.00000 0.00393 0.00331 1.52234 D8 -0.21106 0.00034 0.00000 0.03711 0.03712 -0.17394 D9 -3.13472 0.00032 0.00000 0.03280 0.03228 -3.10244 D10 0.02853 0.00036 0.00000 0.02948 0.02922 0.05775 D11 0.93308 0.00026 0.00000 -0.02213 -0.02240 0.91068 D12 3.01028 0.00010 0.00000 -0.00686 -0.00663 3.00365 D13 -0.91439 0.00000 0.00000 -0.05149 -0.05193 -0.96632 D14 -2.23244 0.00023 0.00000 -0.01790 -0.01856 -2.25100 D15 -0.15524 0.00007 0.00000 -0.00263 -0.00279 -0.15802 D16 2.20328 -0.00002 0.00000 -0.04726 -0.04808 2.15519 D17 3.01398 0.00031 0.00000 0.00521 0.00522 3.01920 D18 0.79409 0.00019 0.00000 0.01886 0.01892 0.81301 D19 -1.24006 0.00025 0.00000 0.01903 0.01926 -1.22080 D20 -1.56668 -0.00060 0.00000 -0.02032 -0.02090 -1.58757 D21 0.18957 0.00006 0.00000 0.04881 0.04891 0.23848 D22 -2.03032 -0.00006 0.00000 0.06245 0.06261 -1.96771 D23 2.21872 0.00000 0.00000 0.06262 0.06295 2.28167 D24 1.89210 -0.00085 0.00000 0.02327 0.02279 1.91489 D25 0.13860 -0.00081 0.00000 0.00924 0.00930 0.14790 D26 2.89044 -0.00012 0.00000 0.01195 0.01194 2.90238 D27 2.95234 -0.00045 0.00000 -0.03433 -0.03418 2.91816 D28 -0.57900 0.00024 0.00000 -0.03162 -0.03154 -0.61054 D29 -0.85821 -0.00028 0.00000 -0.01008 -0.00999 -0.86820 D30 -2.99624 -0.00048 0.00000 -0.00727 -0.00739 -3.00363 D31 1.24157 -0.00036 0.00000 -0.00972 -0.00989 1.23168 D32 -3.06835 -0.00001 0.00000 0.00305 0.00344 -3.06492 D33 1.07679 -0.00021 0.00000 0.00586 0.00604 1.08284 D34 -0.96858 -0.00009 0.00000 0.00341 0.00354 -0.96504 D35 0.92985 0.00087 0.00000 0.00691 0.00741 0.93726 D36 -1.20818 0.00067 0.00000 0.00972 0.01002 -1.19816 D37 3.02963 0.00079 0.00000 0.00727 0.00752 3.03715 D38 -0.15037 0.00029 0.00000 -0.05459 -0.05447 -0.20484 D39 -2.28841 0.00010 0.00000 -0.05178 -0.05186 -2.34026 D40 1.94941 0.00022 0.00000 -0.05423 -0.05436 1.89505 D41 -1.60129 -0.00008 0.00000 0.06848 0.06831 -1.53298 D42 -0.26240 -0.00081 0.00000 -0.01502 -0.01467 -0.27708 D43 1.35788 -0.00039 0.00000 -0.04731 -0.04615 1.31173 D44 0.40431 0.00026 0.00000 0.07459 0.07450 0.47882 D45 1.74320 -0.00048 0.00000 -0.00891 -0.00848 1.73472 D46 -2.91971 -0.00006 0.00000 -0.04120 -0.03995 -2.95966 D47 2.68472 -0.00007 0.00000 0.06537 0.06511 2.74983 D48 -2.25958 -0.00081 0.00000 -0.01812 -0.01787 -2.27745 D49 -0.63931 -0.00039 0.00000 -0.05041 -0.04934 -0.68865 D50 2.73343 -0.00083 0.00000 -0.03468 -0.03478 2.69865 D51 1.54539 -0.00039 0.00000 0.02838 0.02915 1.57454 D52 2.87781 0.00069 0.00000 0.01487 0.01459 2.89239 D53 0.13824 -0.00006 0.00000 0.01255 0.01233 0.15057 D54 -0.97992 0.00040 0.00000 -0.03601 -0.03554 -1.01546 D55 2.56370 -0.00035 0.00000 -0.03834 -0.03780 2.52590 D56 0.82772 0.00017 0.00000 -0.00041 -0.00085 0.82687 D57 -1.91184 -0.00058 0.00000 -0.00274 -0.00311 -1.91495 D58 0.62260 0.00010 0.00000 0.00225 0.00232 0.62493 D59 -2.11696 -0.00065 0.00000 -0.00007 0.00007 -2.11690 D60 2.99126 -0.00022 0.00000 0.03259 0.03228 3.02354 D61 -1.26630 -0.00004 0.00000 0.03868 0.03835 -1.22795 D62 0.83920 -0.00007 0.00000 0.04292 0.04252 0.88172 D63 -0.83636 -0.00074 0.00000 -0.02061 -0.02061 -0.85696 D64 1.18926 -0.00056 0.00000 -0.01452 -0.01454 1.17473 D65 -2.98842 -0.00060 0.00000 -0.01028 -0.01037 -2.99879 D66 1.07798 0.00010 0.00000 0.00136 0.00154 1.07952 D67 3.10360 0.00028 0.00000 0.00745 0.00761 3.11121 D68 -1.07408 0.00025 0.00000 0.01168 0.01178 -1.06231 D69 0.69917 -0.00016 0.00000 -0.01498 -0.01486 0.68432 D70 2.72479 0.00002 0.00000 -0.00889 -0.00879 2.71601 D71 -1.45289 -0.00001 0.00000 -0.00466 -0.00463 -1.45751 D72 1.38929 -0.00046 0.00000 -0.02775 -0.02762 1.36166 D73 -0.69373 0.00042 0.00000 -0.01661 -0.01630 -0.71003 D74 -2.84006 0.00010 0.00000 -0.01959 -0.01997 -2.86003 D75 -0.80960 -0.00048 0.00000 -0.02789 -0.02771 -0.83731 D76 -2.89262 0.00039 0.00000 -0.01675 -0.01638 -2.90900 D77 1.24424 0.00007 0.00000 -0.01973 -0.02005 1.22419 D78 -2.85429 -0.00117 0.00000 -0.04063 -0.04028 -2.89457 D79 1.34588 -0.00029 0.00000 -0.02949 -0.02896 1.31692 D80 -0.80044 -0.00061 0.00000 -0.03247 -0.03263 -0.83307 D81 0.40568 0.00011 0.00000 -0.01583 -0.01650 0.38919 D82 2.30933 -0.00056 0.00000 -0.02149 -0.02113 2.28820 D83 0.09963 -0.00054 0.00000 -0.02429 -0.02440 0.07523 D84 2.23171 -0.00041 0.00000 -0.02803 -0.02803 2.20368 D85 -1.98393 -0.00060 0.00000 -0.02591 -0.02585 -2.00978 D86 -2.03999 -0.00006 0.00000 -0.00744 -0.00755 -2.04753 D87 0.09209 0.00007 0.00000 -0.01118 -0.01118 0.08091 D88 2.15964 -0.00011 0.00000 -0.00906 -0.00900 2.15064 D89 2.18338 -0.00007 0.00000 -0.01524 -0.01535 2.16803 D90 -1.96773 0.00005 0.00000 -0.01897 -0.01898 -1.98671 D91 0.09982 -0.00013 0.00000 -0.01685 -0.01680 0.08302 D92 2.34204 0.00016 0.00000 0.01654 0.01661 2.35865 D93 1.87515 -0.00006 0.00000 0.01554 0.01544 1.89059 D94 0.22490 -0.00007 0.00000 -0.02177 -0.02193 0.20296 D95 2.53188 0.00049 0.00000 -0.04921 -0.04952 2.48236 D96 -2.77350 0.00022 0.00000 0.06980 0.06938 -2.70412 D97 -0.46652 0.00078 0.00000 0.04237 0.04179 -0.42472 D98 2.35535 0.00033 0.00000 -0.05664 -0.05656 2.29878 D99 2.11506 0.00041 0.00000 -0.05423 -0.05413 2.06092 D100 2.69014 -0.00066 0.00000 0.01143 0.01107 2.70120 D101 2.42858 -0.00047 0.00000 0.01975 0.01932 2.44790 D102 -1.58028 0.00047 0.00000 -0.01185 -0.01145 -1.59173 D103 -1.92100 0.00052 0.00000 -0.01479 -0.01453 -1.93553 D104 -1.82294 0.00059 0.00000 -0.00860 -0.00831 -1.83125 D105 -2.16366 0.00064 0.00000 -0.01153 -0.01140 -2.17505 D106 2.22892 0.00094 0.00000 -0.01861 -0.01840 2.21052 D107 1.80355 0.00100 0.00000 -0.02756 -0.02767 1.77587 Item Value Threshold Converged? Maximum Force 0.005211 0.000450 NO RMS Force 0.000812 0.000300 NO Maximum Displacement 0.171612 0.001800 NO RMS Displacement 0.028205 0.001200 NO Predicted change in Energy=-8.985546D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.396233 0.989358 -1.340073 2 8 0 0.538709 5.473769 -1.092651 3 6 0 0.925087 4.362381 -0.880518 4 6 0 0.795272 2.058648 -1.001169 5 8 0 0.212333 3.238265 -1.390742 6 6 0 4.040361 3.891066 -1.256196 7 6 0 3.452085 4.374263 0.096797 8 6 0 3.613889 1.750468 -0.327652 9 6 0 4.192448 2.495909 -1.376957 10 1 0 4.596668 4.579989 -1.865706 11 1 0 4.378791 2.070887 -2.344688 12 1 0 3.489148 0.693167 -0.474934 13 1 0 3.472957 5.449727 0.176412 14 6 0 4.185552 2.137829 1.058359 15 1 0 3.623392 1.623263 1.828609 16 1 0 5.206799 1.783734 1.114278 17 6 0 4.146953 3.683336 1.278521 18 1 0 3.634574 3.924875 2.201406 19 1 0 5.156083 4.068680 1.354622 20 6 0 2.067990 3.809339 -0.203233 21 1 0 2.878211 3.844348 -1.679492 22 6 0 1.958306 2.405727 -0.086325 23 1 0 1.878024 1.932609 0.874960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.493491 0.000000 3 C 3.445020 1.195606 0.000000 4 C 1.190576 3.425966 2.310539 0.000000 5 O 2.256983 2.278784 1.425476 1.372254 0.000000 6 C 4.659036 3.846200 3.173043 3.735425 3.885620 7 C 4.781256 3.333385 2.709428 3.691376 3.741558 8 C 3.457975 4.889266 3.789116 2.914310 3.861901 9 C 4.084398 4.722106 3.795499 3.445754 4.048777 10 H 5.550908 4.226522 3.807683 4.642757 4.609577 11 H 4.247319 5.281423 4.395771 3.827114 4.430818 12 H 3.225262 5.651620 4.494667 3.065685 4.248969 13 H 5.626798 3.197015 2.964973 4.478405 4.240071 14 C 4.629299 5.390251 4.397557 3.967610 4.795365 15 H 4.566939 5.733709 4.703507 4.024359 4.960622 16 H 5.458609 6.346491 5.381606 4.900231 5.773688 17 C 5.308715 4.674134 3.937381 4.366963 4.775383 18 H 5.625495 4.778521 4.126862 4.669147 5.008662 19 H 6.276924 5.411428 4.794104 5.348519 5.715529 20 C 3.469794 2.429010 1.439026 2.306823 2.275910 21 H 3.798209 2.910784 2.172881 2.826214 2.749112 22 C 2.453173 3.527156 2.350910 1.519885 2.333033 23 H 2.826977 4.266740 3.145406 2.169815 3.100430 6 7 8 9 10 6 C 0.000000 7 C 1.552461 0.000000 8 C 2.371968 2.662826 0.000000 9 C 1.408608 2.499660 1.411189 0.000000 10 H 1.074986 2.281186 3.367143 2.178453 0.000000 11 H 2.147651 3.482122 2.180866 1.073252 2.563686 12 H 3.337778 3.725415 1.074773 2.134984 4.274135 13 H 2.191742 1.078609 3.736102 3.414039 2.487853 14 C 2.907247 2.542482 1.548507 2.461511 3.831881 15 H 3.851339 3.255230 2.160030 3.370607 4.830885 16 H 3.379434 3.290157 2.148867 2.782508 4.131780 17 C 2.545447 1.535153 2.569033 2.909230 3.300362 18 H 3.481496 2.159776 3.335358 3.893309 4.230390 19 H 2.844776 2.139886 3.253078 3.296016 3.308306 20 C 2.237333 1.524754 2.577641 2.759719 3.122808 21 H 1.237721 1.940449 2.598659 1.907101 1.878546 22 C 2.812434 2.477912 1.796819 2.581716 3.854162 23 H 3.612904 3.007471 2.119593 3.277956 4.680907 11 12 13 14 15 11 H 0.000000 12 H 2.487077 0.000000 13 H 4.311964 4.800976 0.000000 14 C 3.409186 2.218788 3.500613 0.000000 15 H 4.264668 2.487852 4.170637 1.083553 0.000000 16 H 3.568263 2.581716 4.162368 1.082338 1.744476 17 C 3.972579 3.528233 2.188390 1.561587 2.195590 18 H 4.965692 4.198557 2.540058 2.191727 2.331635 19 H 4.275541 4.185694 2.475557 2.181258 2.924700 20 C 3.598311 3.435700 2.192929 2.978192 3.365499 21 H 2.416482 3.428432 2.524944 3.480974 4.218446 22 C 3.327321 2.329668 3.410152 2.518471 2.655509 23 H 4.079103 2.440112 3.924525 2.323884 2.012821 16 17 18 19 20 16 H 0.000000 17 C 2.181453 0.000000 18 H 2.870231 1.082862 0.000000 19 H 2.298111 1.082878 1.747201 0.000000 20 C 3.961191 2.556082 2.872251 3.468499 0.000000 21 H 4.180144 3.222650 3.954737 3.800641 1.684348 22 C 3.518669 2.878414 3.217359 3.881690 1.412737 23 H 3.340685 2.894122 2.968847 3.941896 2.172717 21 22 23 21 H 0.000000 22 C 2.335389 0.000000 23 H 3.343702 1.074408 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.999544 2.283564 -0.014552 2 8 0 -2.100720 -2.208387 -0.074555 3 6 0 -1.583296 -1.133409 -0.153088 4 6 0 -1.581202 1.177127 -0.149667 5 8 0 -2.351866 0.054525 0.020394 6 6 0 1.187651 -0.823648 1.361542 7 6 0 1.117674 -1.340793 -0.100580 8 6 0 1.298226 1.287614 0.286097 9 6 0 1.384118 0.564786 1.495063 10 1 0 1.422410 -1.511356 2.153716 11 1 0 1.223377 1.027352 2.450084 12 1 0 1.204441 2.356493 0.348042 13 1 0 1.088748 -2.418337 -0.138765 14 6 0 2.319187 0.797538 -0.770000 15 1 0 2.126774 1.303517 -1.708642 16 1 0 3.309370 1.088913 -0.444280 17 6 0 2.254001 -0.752423 -0.948681 18 1 0 2.110020 -1.010981 -1.990317 19 1 0 3.186855 -1.198624 -0.627259 20 6 0 -0.232703 -0.682491 -0.361341 21 1 0 -0.041675 -0.688482 1.312128 22 6 0 -0.188110 0.717280 -0.547019 23 1 0 0.133440 1.144408 -1.478964 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2914180 0.8201690 0.6199146 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 822.7364295020 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.97D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\final project\Dielsalder_react_prod_ENDO_Qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 0.005716 0.004957 0.000382 Ang= 0.87 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.536553077 A.U. after 15 cycles NFock= 15 Conv=0.44D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000590350 -0.002729665 -0.000687164 2 8 -0.000751385 0.002142639 -0.000846713 3 6 0.002754210 0.003596376 0.002627662 4 6 0.000923878 -0.002391536 0.001753456 5 8 -0.001053941 0.000002335 -0.000179678 6 6 0.001773405 0.002801929 0.002856340 7 6 0.000498761 0.001253926 -0.000802390 8 6 -0.000546054 -0.002615856 0.004231239 9 6 -0.002624613 0.000357363 -0.006062889 10 1 -0.000236404 -0.000050310 -0.000616807 11 1 0.001583261 -0.000576108 0.000471082 12 1 0.003739460 -0.001972572 -0.000788838 13 1 -0.000888724 0.000070732 0.000175795 14 6 0.001980660 -0.000168360 0.000371551 15 1 0.000042176 0.000372620 -0.000041747 16 1 -0.000021557 -0.000472824 0.000183545 17 6 -0.001137663 -0.000422105 0.000205713 18 1 -0.000505803 -0.000303791 -0.000614378 19 1 0.000177100 -0.000180505 0.000361048 20 6 -0.001133265 0.002853097 0.006223939 21 1 0.001665555 -0.000763277 -0.007092760 22 6 -0.002146674 -0.001282164 -0.004083910 23 1 -0.003502034 0.000478054 0.002355903 ------------------------------------------------------------------- Cartesian Forces: Max 0.007092760 RMS 0.002137800 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004584446 RMS 0.000923270 Search for a saddle point. Step number 103 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 102 103 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02151 -0.00089 0.00756 0.00889 0.01189 Eigenvalues --- 0.01496 0.01643 0.01922 0.01945 0.02305 Eigenvalues --- 0.02470 0.02750 0.02829 0.03143 0.03463 Eigenvalues --- 0.03730 0.03857 0.03973 0.04186 0.04313 Eigenvalues --- 0.04358 0.04526 0.04947 0.05783 0.06578 Eigenvalues --- 0.06737 0.07770 0.08057 0.08390 0.09305 Eigenvalues --- 0.10676 0.11591 0.11988 0.12211 0.13616 Eigenvalues --- 0.14049 0.15917 0.16192 0.17676 0.18678 Eigenvalues --- 0.22618 0.23187 0.23732 0.24802 0.25617 Eigenvalues --- 0.26375 0.27530 0.28242 0.29278 0.29450 Eigenvalues --- 0.29659 0.30090 0.30728 0.31151 0.34081 Eigenvalues --- 0.35234 0.35628 0.35751 0.36418 0.45691 Eigenvalues --- 0.57336 0.85690 0.871981000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R17 D40 D39 D38 R21 1 0.26024 -0.22595 -0.22249 -0.22153 -0.20215 R27 R18 D51 D81 A14 1 0.18639 0.16920 0.16438 -0.15903 -0.15746 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00130 -0.00776 0.00021 -0.02151 2 R2 0.00105 -0.00019 -0.00178 -0.00089 3 R3 -0.02334 -0.02395 0.00031 0.00756 4 R4 0.00935 0.00766 0.00031 0.00889 5 R5 -0.02048 0.00351 0.00005 0.01189 6 R6 0.00486 0.00249 0.00005 0.01496 7 R7 -0.00733 0.01560 0.00043 0.01643 8 R8 -0.02371 0.03510 -0.00076 0.01922 9 R9 0.00088 -0.00014 0.00096 0.01945 10 R10 -0.01079 0.00879 0.00031 0.02305 11 R11 0.00512 -0.02714 0.00041 0.02470 12 R12 -0.02843 0.01725 -0.00062 0.02750 13 R13 -0.24524 -0.13040 0.00097 0.02829 14 R14 -0.00816 -0.08779 -0.00015 0.03143 15 R15 0.00762 -0.00677 0.00023 0.03463 16 R16 -0.04168 0.02186 -0.00090 0.03730 17 R17 -0.22456 0.26024 -0.00016 0.03857 18 R18 -0.17535 0.16920 -0.00005 0.03973 19 R19 0.00097 0.00073 -0.00042 0.04186 20 R20 -0.27483 0.09286 0.00011 0.04313 21 R21 -0.23120 -0.20215 -0.00039 0.04358 22 R22 0.00172 0.00249 -0.00108 0.04526 23 R23 0.00180 -0.00122 -0.00129 0.04947 24 R24 -0.05468 0.00600 0.00051 0.05783 25 R25 0.00176 0.00014 -0.00153 0.06578 26 R26 0.00177 0.00178 -0.00178 0.06737 27 R27 -0.04619 0.18639 0.00051 0.07770 28 R28 0.08208 -0.08006 0.00046 0.08057 29 R29 -0.04148 -0.01276 -0.00022 0.08390 30 A1 -0.01429 0.00852 -0.00128 0.09305 31 A2 -0.01127 -0.01921 -0.00017 0.10676 32 A3 0.02511 0.01115 -0.00036 0.11591 33 A4 -0.01518 0.01293 0.00046 0.11988 34 A5 -0.00853 0.01071 -0.00106 0.12211 35 A6 0.02342 -0.02298 0.00358 0.13616 36 A7 -0.00233 -0.00558 0.00365 0.14049 37 A8 -0.02000 -0.01676 -0.00018 0.15917 38 A9 0.02091 -0.02090 -0.00094 0.16192 39 A10 0.00024 -0.01619 0.00377 0.17676 40 A11 -0.01827 -0.02754 0.00218 0.18678 41 A12 -0.00214 0.04462 -0.00088 0.22618 42 A13 0.12382 -0.06435 -0.00045 0.23187 43 A14 0.10316 -0.15746 0.00036 0.23732 44 A15 -0.02507 -0.00305 -0.00118 0.24802 45 A16 0.05676 -0.00911 0.00024 0.25617 46 A17 -0.11250 0.05137 -0.00148 0.26375 47 A18 0.04209 0.02279 0.00199 0.27530 48 A19 -0.01205 0.03583 0.00072 0.28242 49 A20 0.04850 0.06440 -0.00111 0.29278 50 A21 0.13322 -0.09527 -0.00156 0.29450 51 A22 0.14669 -0.10190 0.00044 0.29659 52 A23 -0.05111 0.00484 -0.00002 0.30090 53 A24 -0.04238 -0.01134 -0.00047 0.30728 54 A25 -0.07682 -0.03370 -0.00050 0.31151 55 A26 -0.09527 0.01089 0.00173 0.34081 56 A27 -0.01843 0.02633 -0.00163 0.35234 57 A28 0.00927 -0.02151 0.00059 0.35628 58 A29 0.01863 -0.00667 0.00143 0.35751 59 A30 0.02132 -0.00950 0.00182 0.36418 60 A31 0.00059 0.00577 -0.00330 0.45691 61 A32 -0.03648 0.01863 0.00630 0.57336 62 A33 -0.00583 0.00041 -0.00023 0.85690 63 A34 0.00339 -0.01388 0.00495 0.87198 64 A35 0.01813 -0.00169 0.000001000.00000 65 A36 0.01148 -0.01091 0.000001000.00000 66 A37 -0.01380 0.01289 0.000001000.00000 67 A38 0.00674 -0.00327 0.000001000.00000 68 A39 -0.00261 -0.00033 0.000001000.00000 69 A40 -0.00402 0.00343 0.000001000.00000 70 A41 0.00209 -0.00157 0.000001000.00000 71 A42 0.02561 -0.03139 0.000001000.00000 72 A43 -0.07081 -0.00665 0.000001000.00000 73 A44 -0.02877 -0.00998 0.000001000.00000 74 A45 -0.08284 -0.10880 0.000001000.00000 75 A46 -0.03749 0.01840 0.000001000.00000 76 A47 -0.09957 -0.01663 0.000001000.00000 77 A48 0.01103 0.04893 0.000001000.00000 78 A49 0.03883 0.01249 0.000001000.00000 79 A50 0.07086 0.04168 0.000001000.00000 80 A51 -0.09732 -0.05942 0.000001000.00000 81 A52 -0.01991 0.02857 0.000001000.00000 82 A53 0.04360 0.02250 0.000001000.00000 83 A54 0.00301 -0.01281 0.000001000.00000 84 A55 0.02341 -0.02812 0.000001000.00000 85 A56 0.02369 0.05107 0.000001000.00000 86 A57 -0.07201 -0.08839 0.000001000.00000 87 A58 -0.03674 0.05617 0.000001000.00000 88 A59 -0.00376 0.06434 0.000001000.00000 89 D1 -0.00476 -0.04464 0.000001000.00000 90 D2 0.00764 -0.05679 0.000001000.00000 91 D3 -0.18411 -0.07819 0.000001000.00000 92 D4 0.01588 0.06906 0.000001000.00000 93 D5 0.00485 0.02013 0.000001000.00000 94 D6 -0.19891 -0.06268 0.000001000.00000 95 D7 0.00108 0.08457 0.000001000.00000 96 D8 -0.00995 0.03564 0.000001000.00000 97 D9 -0.01159 0.08679 0.000001000.00000 98 D10 0.00336 0.05195 0.000001000.00000 99 D11 0.08495 -0.03812 0.000001000.00000 100 D12 0.00812 -0.06896 0.000001000.00000 101 D13 0.08013 0.01943 0.000001000.00000 102 D14 0.06875 -0.00050 0.000001000.00000 103 D15 -0.00809 -0.03135 0.000001000.00000 104 D16 0.06392 0.05704 0.000001000.00000 105 D17 -0.02626 -0.04372 0.000001000.00000 106 D18 0.02261 -0.05305 0.000001000.00000 107 D19 0.09029 -0.09155 0.000001000.00000 108 D20 0.02398 -0.14989 0.000001000.00000 109 D21 -0.02919 0.11197 0.000001000.00000 110 D22 0.01968 0.10263 0.000001000.00000 111 D23 0.08736 0.06413 0.000001000.00000 112 D24 0.02105 0.00580 0.000001000.00000 113 D25 -0.03662 0.02973 0.000001000.00000 114 D26 -0.00801 0.02387 0.000001000.00000 115 D27 -0.02907 -0.13154 0.000001000.00000 116 D28 -0.00046 -0.13741 0.000001000.00000 117 D29 -0.03170 -0.00821 0.000001000.00000 118 D30 -0.02682 -0.00917 0.000001000.00000 119 D31 -0.02549 -0.01263 0.000001000.00000 120 D32 0.01375 -0.00445 0.000001000.00000 121 D33 0.01863 -0.00540 0.000001000.00000 122 D34 0.01996 -0.00886 0.000001000.00000 123 D35 0.05933 -0.03579 0.000001000.00000 124 D36 0.06421 -0.03674 0.000001000.00000 125 D37 0.06554 -0.04020 0.000001000.00000 126 D38 0.10068 -0.22153 0.000001000.00000 127 D39 0.10557 -0.22249 0.000001000.00000 128 D40 0.10689 -0.22595 0.000001000.00000 129 D41 0.12964 0.13383 0.000001000.00000 130 D42 -0.07634 0.02901 0.000001000.00000 131 D43 -0.06347 0.02853 0.000001000.00000 132 D44 0.18780 0.06746 0.000001000.00000 133 D45 -0.01818 -0.03736 0.000001000.00000 134 D46 -0.00531 -0.03784 0.000001000.00000 135 D47 0.09941 0.10267 0.000001000.00000 136 D48 -0.10657 -0.00215 0.000001000.00000 137 D49 -0.09370 -0.00262 0.000001000.00000 138 D50 -0.06478 -0.04372 0.000001000.00000 139 D51 -0.15965 0.16438 0.000001000.00000 140 D52 0.03128 -0.05686 0.000001000.00000 141 D53 0.00439 -0.04747 0.000001000.00000 142 D54 -0.00701 0.06833 0.000001000.00000 143 D55 -0.03389 0.07771 0.000001000.00000 144 D56 -0.00754 0.00768 0.000001000.00000 145 D57 -0.03442 0.01707 0.000001000.00000 146 D58 -0.02849 0.10264 0.000001000.00000 147 D59 -0.05537 0.11203 0.000001000.00000 148 D60 0.00301 -0.13928 0.000001000.00000 149 D61 0.00790 -0.14074 0.000001000.00000 150 D62 0.00821 -0.12756 0.000001000.00000 151 D63 -0.01797 -0.00560 0.000001000.00000 152 D64 -0.01308 -0.00706 0.000001000.00000 153 D65 -0.01277 0.00612 0.000001000.00000 154 D66 -0.12323 -0.03499 0.000001000.00000 155 D67 -0.11834 -0.03646 0.000001000.00000 156 D68 -0.11802 -0.02328 0.000001000.00000 157 D69 -0.12646 -0.03741 0.000001000.00000 158 D70 -0.12157 -0.03888 0.000001000.00000 159 D71 -0.12125 -0.02570 0.000001000.00000 160 D72 -0.05523 -0.07524 0.000001000.00000 161 D73 0.03599 -0.06234 0.000001000.00000 162 D74 -0.02001 -0.09045 0.000001000.00000 163 D75 -0.09171 -0.05761 0.000001000.00000 164 D76 -0.00050 -0.04472 0.000001000.00000 165 D77 -0.05650 -0.07283 0.000001000.00000 166 D78 0.00565 -0.04648 0.000001000.00000 167 D79 0.09687 -0.03358 0.000001000.00000 168 D80 0.04086 -0.06169 0.000001000.00000 169 D81 0.01642 -0.15903 0.000001000.00000 170 D82 0.00569 -0.06637 0.000001000.00000 171 D83 0.01888 0.09683 0.000001000.00000 172 D84 0.00746 0.10551 0.000001000.00000 173 D85 0.00592 0.10552 0.000001000.00000 174 D86 0.01448 0.10576 0.000001000.00000 175 D87 0.00306 0.11444 0.000001000.00000 176 D88 0.00151 0.11445 0.000001000.00000 177 D89 0.00815 0.11490 0.000001000.00000 178 D90 -0.00327 0.12358 0.000001000.00000 179 D91 -0.00481 0.12359 0.000001000.00000 180 D92 0.08713 0.00544 0.000001000.00000 181 D93 0.09805 -0.01055 0.000001000.00000 182 D94 0.00703 -0.00413 0.000001000.00000 183 D95 -0.11861 -0.06507 0.000001000.00000 184 D96 0.14965 0.08397 0.000001000.00000 185 D97 0.02401 0.02303 0.000001000.00000 186 D98 -0.13878 -0.04265 0.000001000.00000 187 D99 -0.14996 -0.02707 0.000001000.00000 188 D100 0.09096 0.03060 0.000001000.00000 189 D101 0.11042 0.01030 0.000001000.00000 190 D102 -0.00035 -0.03375 0.000001000.00000 191 D103 -0.00940 -0.00735 0.000001000.00000 192 D104 0.01888 -0.04187 0.000001000.00000 193 D105 0.00984 -0.01548 0.000001000.00000 194 D106 -0.08296 -0.07473 0.000001000.00000 195 D107 -0.10902 -0.04299 0.000001000.00000 RFO step: Lambda0=1.955642789D-06 Lambda=-2.65495202D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.447 Iteration 1 RMS(Cart)= 0.02894970 RMS(Int)= 0.00077715 Iteration 2 RMS(Cart)= 0.00068943 RMS(Int)= 0.00046298 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00046298 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.24986 0.00285 0.00000 0.00318 0.00318 2.25304 R2 2.25937 0.00238 0.00000 0.00565 0.00565 2.26502 R3 2.69376 0.00346 0.00000 0.02239 0.02243 2.71619 R4 2.71937 -0.00066 0.00000 -0.02257 -0.02231 2.69705 R5 2.59318 0.00309 0.00000 -0.00139 -0.00163 2.59156 R6 2.87217 -0.00058 0.00000 0.00345 0.00323 2.87540 R7 2.93373 -0.00039 0.00000 -0.00090 -0.00102 2.93271 R8 2.66188 0.00263 0.00000 0.00694 0.00651 2.66839 R9 2.03143 0.00020 0.00000 0.00147 0.00147 2.03290 R10 2.03827 -0.00049 0.00000 -0.00177 -0.00170 2.03657 R11 2.90102 0.00069 0.00000 0.00463 0.00451 2.90553 R12 2.88137 -0.00122 0.00000 -0.01295 -0.01230 2.86907 R13 3.66692 0.00203 0.00000 0.02857 0.02852 3.69544 R14 2.66676 0.00424 0.00000 0.02664 0.02637 2.69313 R15 2.03103 0.00065 0.00000 0.00057 0.00050 2.03153 R16 2.92625 0.00032 0.00000 0.00449 0.00460 2.93085 R17 3.39550 0.00136 0.00000 -0.16271 -0.16283 3.23267 R18 4.00545 0.00147 0.00000 -0.01386 -0.01470 3.99075 R19 2.02815 0.00008 0.00000 0.00014 0.00014 2.02829 R20 4.61114 0.00240 0.00000 -0.00077 -0.00082 4.61033 R21 4.77145 0.00075 0.00000 0.02324 0.02303 4.79448 R22 2.04762 -0.00023 0.00000 -0.00002 -0.00002 2.04760 R23 2.04532 0.00014 0.00000 -0.00062 -0.00062 2.04470 R24 2.95097 0.00021 0.00000 0.00135 0.00133 2.95230 R25 2.04631 -0.00035 0.00000 -0.00108 -0.00108 2.04523 R26 2.04634 0.00013 0.00000 0.00004 0.00004 2.04639 R27 3.18296 0.00458 0.00000 0.15222 0.15260 3.33556 R28 2.66969 0.00451 0.00000 0.01907 0.01988 2.68957 R29 2.03034 0.00085 0.00000 0.01113 0.01237 2.04270 A1 2.10360 0.00050 0.00000 -0.01218 -0.01240 2.09120 A2 2.34258 0.00099 0.00000 0.01168 0.01147 2.35405 A3 1.83642 -0.00150 0.00000 0.00050 0.00093 1.83735 A4 2.15180 0.00132 0.00000 0.00948 0.00965 2.16144 A5 2.25610 0.00041 0.00000 -0.00275 -0.00256 2.25353 A6 1.87511 -0.00173 0.00000 -0.00672 -0.00708 1.86804 A7 1.94321 0.00178 0.00000 0.00410 0.00400 1.94721 A8 2.00855 0.00011 0.00000 -0.00321 -0.00324 2.00531 A9 2.08377 0.00039 0.00000 0.00463 0.00445 2.08823 A10 2.12971 -0.00040 0.00000 -0.00902 -0.00907 2.12063 A11 1.94694 -0.00032 0.00000 0.00119 0.00094 1.94788 A12 1.93828 -0.00005 0.00000 -0.00605 -0.00627 1.93201 A13 1.62799 0.00108 0.00000 0.01956 0.02017 1.64816 A14 0.69083 -0.00016 0.00000 -0.02782 -0.02763 0.66320 A15 1.96403 0.00073 0.00000 0.00051 0.00053 1.96457 A16 1.98396 -0.00049 0.00000 -0.00021 -0.00053 1.98343 A17 1.97752 -0.00096 0.00000 -0.01240 -0.01229 1.96523 A18 2.36829 -0.00021 0.00000 -0.00884 -0.00959 2.35870 A19 2.05481 0.00003 0.00000 -0.01096 -0.01188 2.04293 A20 1.96280 -0.00001 0.00000 -0.02226 -0.02278 1.94002 A21 1.85979 -0.00038 0.00000 0.01598 0.01655 1.87633 A22 2.36349 -0.00033 0.00000 0.02151 0.02126 2.38475 A23 1.99499 -0.00033 0.00000 -0.01334 -0.01406 1.98093 A24 1.84441 0.00065 0.00000 0.01839 0.01872 1.86313 A25 1.69987 0.00012 0.00000 0.02809 0.02770 1.72756 A26 1.34180 0.00015 0.00000 0.03056 0.03108 1.37288 A27 1.99894 -0.00041 0.00000 -0.00980 -0.01006 1.98888 A28 2.08091 0.00072 0.00000 0.01096 0.01091 2.09182 A29 2.13229 0.00011 0.00000 0.00886 0.00879 2.14107 A30 1.90280 -0.00014 0.00000 -0.00779 -0.00760 1.89519 A31 1.88887 0.00050 0.00000 0.00542 0.00539 1.89425 A32 1.94404 -0.00051 0.00000 -0.00705 -0.00737 1.93668 A33 1.87281 -0.00015 0.00000 0.00362 0.00358 1.87639 A34 1.93580 0.00018 0.00000 -0.00196 -0.00204 1.93376 A35 1.91753 0.00014 0.00000 0.00826 0.00843 1.92596 A36 1.92634 0.00148 0.00000 0.00066 0.00013 1.92647 A37 1.91930 -0.00046 0.00000 -0.00801 -0.00801 1.91129 A38 1.89204 -0.00038 0.00000 0.00752 0.00782 1.89987 A39 1.93116 -0.00046 0.00000 -0.00226 -0.00194 1.92921 A40 1.91671 -0.00060 0.00000 0.00003 -0.00001 1.91671 A41 1.87725 0.00038 0.00000 0.00229 0.00222 1.87947 A42 2.30659 -0.00084 0.00000 -0.00521 -0.00738 2.29921 A43 1.53233 -0.00028 0.00000 -0.02919 -0.02896 1.50337 A44 1.93812 0.00048 0.00000 0.00291 0.00158 1.93970 A45 1.29544 -0.00012 0.00000 -0.02656 -0.02710 1.26833 A46 2.00678 0.00030 0.00000 -0.02158 -0.02263 1.98415 A47 3.47045 0.00019 0.00000 -0.02628 -0.02738 3.44307 A48 1.69628 -0.00007 0.00000 -0.04468 -0.04472 1.65155 A49 0.85744 -0.00117 0.00000 -0.02287 -0.02268 0.83477 A50 1.02664 -0.00110 0.00000 -0.01815 -0.01797 1.00867 A51 2.14236 0.00032 0.00000 -0.05303 -0.05322 2.08913 A52 1.80954 0.00102 0.00000 0.00332 0.00408 1.81362 A53 1.96146 -0.00060 0.00000 -0.02663 -0.02546 1.93601 A54 1.85425 -0.00048 0.00000 0.03988 0.04001 1.89426 A55 1.59923 -0.00009 0.00000 0.07004 0.07041 1.66964 A56 3.77101 0.00042 0.00000 -0.02331 -0.02138 3.74963 A57 3.96997 0.00005 0.00000 0.06177 0.06305 4.03302 A58 1.01102 0.00006 0.00000 -0.07413 -0.07352 0.93751 A59 1.24441 0.00019 0.00000 -0.05877 -0.05813 1.18628 D1 -3.10832 -0.00001 0.00000 -0.03337 -0.03333 3.14154 D2 0.06494 -0.00014 0.00000 -0.03357 -0.03355 0.03139 D3 -0.42397 0.00012 0.00000 -0.07665 -0.07667 -0.50065 D4 -1.58119 0.00021 0.00000 -0.01190 -0.01190 -1.59309 D5 3.00572 0.00028 0.00000 0.03278 0.03282 3.03854 D6 2.67955 0.00026 0.00000 -0.07711 -0.07711 2.60244 D7 1.52234 0.00035 0.00000 -0.01236 -0.01234 1.51000 D8 -0.17394 0.00042 0.00000 0.03231 0.03239 -0.14155 D9 -3.10244 0.00014 0.00000 0.02402 0.02353 -3.07891 D10 0.05775 0.00004 0.00000 0.02352 0.02315 0.08090 D11 0.91068 -0.00030 0.00000 -0.02545 -0.02528 0.88539 D12 3.00365 0.00014 0.00000 -0.00298 -0.00265 3.00100 D13 -0.96632 0.00010 0.00000 -0.06475 -0.06570 -1.03202 D14 -2.25100 -0.00018 0.00000 -0.02473 -0.02471 -2.27571 D15 -0.15802 0.00027 0.00000 -0.00226 -0.00208 -0.16010 D16 2.15519 0.00022 0.00000 -0.06403 -0.06513 2.09006 D17 3.01920 0.00033 0.00000 0.01602 0.01590 3.03511 D18 0.81301 -0.00035 0.00000 0.01911 0.01931 0.83232 D19 -1.22080 0.00022 0.00000 0.02535 0.02526 -1.19554 D20 -1.58757 -0.00018 0.00000 0.00529 0.00511 -1.58247 D21 0.23848 0.00013 0.00000 0.03954 0.03952 0.27801 D22 -1.96771 -0.00055 0.00000 0.04263 0.04293 -1.92478 D23 2.28167 0.00002 0.00000 0.04886 0.04888 2.33054 D24 1.91489 -0.00037 0.00000 0.02881 0.02873 1.94362 D25 0.14790 -0.00082 0.00000 -0.00423 -0.00409 0.14381 D26 2.90238 0.00027 0.00000 0.02359 0.02359 2.92598 D27 2.91816 -0.00044 0.00000 -0.02529 -0.02509 2.89307 D28 -0.61054 0.00066 0.00000 0.00254 0.00260 -0.60794 D29 -0.86820 0.00000 0.00000 -0.00009 -0.00031 -0.86851 D30 -3.00363 -0.00009 0.00000 0.00768 0.00736 -2.99627 D31 1.23168 -0.00007 0.00000 0.00505 0.00468 1.23637 D32 -3.06492 -0.00010 0.00000 0.00272 0.00296 -3.06196 D33 1.08284 -0.00019 0.00000 0.01048 0.01063 1.09347 D34 -0.96504 -0.00017 0.00000 0.00785 0.00795 -0.95708 D35 0.93726 0.00080 0.00000 0.01392 0.01434 0.95161 D36 -1.19816 0.00070 0.00000 0.02168 0.02201 -1.17615 D37 3.03715 0.00072 0.00000 0.01906 0.01934 3.05648 D38 -0.20484 -0.00016 0.00000 -0.04527 -0.04496 -0.24979 D39 -2.34026 -0.00026 0.00000 -0.03751 -0.03729 -2.37755 D40 1.89505 -0.00024 0.00000 -0.04013 -0.03997 1.85508 D41 -1.53298 0.00005 0.00000 0.07162 0.07137 -1.46161 D42 -0.27708 0.00000 0.00000 0.00397 0.00409 -0.27299 D43 1.31173 -0.00010 0.00000 -0.03792 -0.03713 1.27460 D44 0.47882 0.00012 0.00000 0.08291 0.08273 0.56155 D45 1.73472 0.00007 0.00000 0.01527 0.01544 1.75017 D46 -2.95966 -0.00004 0.00000 -0.02663 -0.02577 -2.98543 D47 2.74983 -0.00019 0.00000 0.07184 0.07166 2.82149 D48 -2.27745 -0.00023 0.00000 0.00419 0.00438 -2.27307 D49 -0.68865 -0.00034 0.00000 -0.03770 -0.03683 -0.72548 D50 2.69865 -0.00005 0.00000 -0.00880 -0.00890 2.68975 D51 1.57454 -0.00005 0.00000 0.03678 0.03661 1.61115 D52 2.89239 0.00118 0.00000 0.03238 0.03204 2.92443 D53 0.15057 -0.00010 0.00000 0.00330 0.00312 0.15369 D54 -1.01546 0.00067 0.00000 -0.02802 -0.02789 -1.04336 D55 2.52590 -0.00061 0.00000 -0.05709 -0.05681 2.46909 D56 0.82687 0.00061 0.00000 0.00337 0.00274 0.82961 D57 -1.91495 -0.00067 0.00000 -0.02570 -0.02617 -1.94113 D58 0.62493 0.00073 0.00000 0.00513 0.00536 0.63029 D59 -2.11690 -0.00055 0.00000 -0.02395 -0.02355 -2.14045 D60 3.02354 -0.00035 0.00000 0.03635 0.03607 3.05962 D61 -1.22795 -0.00034 0.00000 0.03942 0.03915 -1.18880 D62 0.88172 -0.00015 0.00000 0.04883 0.04854 0.93026 D63 -0.85696 -0.00069 0.00000 -0.02058 -0.02040 -0.87736 D64 1.17473 -0.00067 0.00000 -0.01751 -0.01732 1.15741 D65 -2.99879 -0.00048 0.00000 -0.00810 -0.00793 -3.00672 D66 1.07952 0.00002 0.00000 0.01121 0.01115 1.09067 D67 3.11121 0.00004 0.00000 0.01428 0.01423 3.12544 D68 -1.06231 0.00023 0.00000 0.02370 0.02362 -1.03869 D69 0.68432 -0.00005 0.00000 0.00401 0.00436 0.68868 D70 2.71601 -0.00003 0.00000 0.00708 0.00744 2.72345 D71 -1.45751 0.00015 0.00000 0.01649 0.01683 -1.44068 D72 1.36166 0.00060 0.00000 -0.00980 -0.00966 1.35200 D73 -0.71003 -0.00058 0.00000 -0.01368 -0.01301 -0.72305 D74 -2.86003 -0.00009 0.00000 -0.01081 -0.01138 -2.87140 D75 -0.83731 0.00041 0.00000 -0.01631 -0.01618 -0.85349 D76 -2.90900 -0.00077 0.00000 -0.02019 -0.01953 -2.92854 D77 1.22419 -0.00029 0.00000 -0.01731 -0.01790 1.20629 D78 -2.89457 0.00052 0.00000 -0.01818 -0.01804 -2.91260 D79 1.31692 -0.00066 0.00000 -0.02206 -0.02139 1.29554 D80 -0.83307 -0.00017 0.00000 -0.01919 -0.01975 -0.85282 D81 0.38919 -0.00022 0.00000 -0.00832 -0.00940 0.37979 D82 2.28820 -0.00012 0.00000 -0.00764 -0.00794 2.28026 D83 0.07523 -0.00059 0.00000 -0.03538 -0.03513 0.04010 D84 2.20368 -0.00048 0.00000 -0.04657 -0.04643 2.15724 D85 -2.00978 -0.00067 0.00000 -0.04511 -0.04489 -2.05467 D86 -2.04753 -0.00019 0.00000 -0.01921 -0.01907 -2.06661 D87 0.08091 -0.00008 0.00000 -0.03040 -0.03038 0.05054 D88 2.15064 -0.00027 0.00000 -0.02894 -0.02883 2.12181 D89 2.16803 -0.00020 0.00000 -0.02768 -0.02759 2.14044 D90 -1.98671 -0.00009 0.00000 -0.03887 -0.03889 -2.02561 D91 0.08302 -0.00028 0.00000 -0.03741 -0.03735 0.04567 D92 2.35865 -0.00075 0.00000 0.01612 0.01596 2.37460 D93 1.89059 -0.00099 0.00000 0.01470 0.01444 1.90503 D94 0.20296 -0.00001 0.00000 -0.01737 -0.01776 0.18520 D95 2.48236 0.00069 0.00000 -0.05563 -0.05587 2.42649 D96 -2.70412 0.00034 0.00000 0.06956 0.06873 -2.63539 D97 -0.42472 0.00104 0.00000 0.03130 0.03062 -0.39410 D98 2.29878 0.00066 0.00000 -0.05841 -0.05800 2.24079 D99 2.06092 0.00119 0.00000 -0.04817 -0.04766 2.01326 D100 2.70120 -0.00009 0.00000 0.01813 0.01749 2.71869 D101 2.44790 0.00001 0.00000 0.02525 0.02458 2.47248 D102 -1.59173 -0.00008 0.00000 -0.02246 -0.02228 -1.61401 D103 -1.93553 0.00028 0.00000 -0.01857 -0.01831 -1.95383 D104 -1.83125 -0.00002 0.00000 -0.02251 -0.02235 -1.85360 D105 -2.17505 0.00034 0.00000 -0.01863 -0.01838 -2.19343 D106 2.21052 0.00011 0.00000 -0.03182 -0.03207 2.17845 D107 1.77587 0.00036 0.00000 -0.03596 -0.03671 1.73917 Item Value Threshold Converged? Maximum Force 0.004584 0.000450 NO RMS Force 0.000923 0.000300 NO Maximum Displacement 0.187029 0.001800 NO RMS Displacement 0.029005 0.001200 NO Predicted change in Energy=-1.181298D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.495205 0.964350 -1.378194 2 8 0 0.536468 5.461813 -1.110109 3 6 0 0.938902 4.359150 -0.867593 4 6 0 0.850450 2.042551 -1.013834 5 8 0 0.247807 3.214204 -1.394320 6 6 0 4.022062 3.897962 -1.254683 7 6 0 3.446061 4.383250 0.102218 8 6 0 3.544263 1.765030 -0.315901 9 6 0 4.143321 2.496896 -1.381984 10 1 0 4.611292 4.569912 -1.853480 11 1 0 4.340751 2.062898 -2.343592 12 1 0 3.423209 0.706217 -0.457213 13 1 0 3.474612 5.457470 0.184006 14 6 0 4.183048 2.137953 1.047295 15 1 0 3.643881 1.623221 1.833688 16 1 0 5.202356 1.775196 1.060172 17 6 0 4.153476 3.683381 1.274300 18 1 0 3.643331 3.921652 2.198598 19 1 0 5.164918 4.062858 1.349502 20 6 0 2.056266 3.828965 -0.155302 21 1 0 2.905168 3.859462 -1.702561 22 6 0 1.980365 2.410696 -0.063562 23 1 0 1.832654 1.956553 0.906177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.505636 0.000000 3 C 3.461539 1.198597 0.000000 4 C 1.192256 3.434998 2.322895 0.000000 5 O 2.263473 2.283824 1.437343 1.371393 0.000000 6 C 4.589124 3.823074 3.141402 3.682347 3.838231 7 C 4.752689 3.331481 2.688300 3.669011 3.719559 8 C 3.326607 4.831542 3.717758 2.796562 3.758951 9 C 3.956952 4.676969 3.741776 3.344393 3.961024 10 H 5.492555 4.237013 3.808260 4.608307 4.592252 11 H 4.114247 5.248492 4.361642 3.735086 4.356467 12 H 3.080267 5.601361 4.436677 2.952068 4.153474 13 H 5.612973 3.210520 2.956685 4.470203 4.235047 14 C 4.567333 5.385163 4.373212 3.919638 4.754568 15 H 4.545818 5.749500 4.700971 4.010920 4.948190 16 H 5.362870 6.330227 5.345103 4.828257 5.713390 17 C 5.273690 4.683051 3.921460 4.340260 4.753515 18 H 5.608011 4.792936 4.111796 4.653056 4.993909 19 H 6.232760 5.424879 4.781475 5.318048 5.694449 20 C 3.484021 2.426445 1.427220 2.319988 2.276757 21 H 3.780848 2.920491 2.193869 2.827964 2.751897 22 C 2.454766 3.534037 2.351081 1.521597 2.327724 23 H 2.826940 4.246452 3.117294 2.158371 3.063611 6 7 8 9 10 6 C 0.000000 7 C 1.551921 0.000000 8 C 2.378865 2.653213 0.000000 9 C 1.412054 2.499471 1.425142 0.000000 10 H 1.075764 2.284154 3.371952 2.176856 0.000000 11 H 2.157486 3.488050 2.198783 1.073324 2.568759 12 H 3.343923 3.719416 1.075039 2.140162 4.276593 13 H 2.191253 1.077707 3.726777 3.415332 2.496227 14 C 2.902180 2.545128 1.550942 2.455975 3.809503 15 H 3.854284 3.264182 2.156564 3.369465 4.818100 16 H 3.355262 3.286974 2.154751 2.757993 4.080338 17 C 2.541470 1.537540 2.565141 2.909243 3.283068 18 H 3.474068 2.155644 3.314143 3.885935 4.216222 19 H 2.848700 2.147752 3.268042 3.310122 3.289787 20 C 2.253387 1.518248 2.549462 2.763142 3.156101 21 H 1.203963 1.955542 2.591893 1.868791 1.854286 22 C 2.792714 2.463070 1.710654 2.534570 3.845490 23 H 3.637567 3.022961 2.111815 3.296488 4.708098 11 12 13 14 15 11 H 0.000000 12 H 2.498178 0.000000 13 H 4.319961 4.794602 0.000000 14 C 3.395382 2.211508 3.502333 0.000000 15 H 4.257771 2.477463 4.177508 1.083543 0.000000 16 H 3.522889 2.571096 4.160758 1.082011 1.746502 17 C 3.968650 3.520644 2.190202 1.562291 2.194736 18 H 4.957102 4.176220 2.538855 2.190520 2.327219 19 H 4.279957 4.191039 2.482027 2.181893 2.915445 20 C 3.623048 3.422169 2.186061 2.971356 3.367775 21 H 2.387354 3.429608 2.537130 3.486872 4.248709 22 C 3.300139 2.267599 3.402483 2.481975 2.643286 23 H 4.106441 2.439680 3.933697 2.361603 2.062020 16 17 18 19 20 16 H 0.000000 17 C 2.187961 0.000000 18 H 2.886841 1.082288 0.000000 19 H 2.306190 1.082901 1.748179 0.000000 20 C 3.948826 2.542291 2.840460 3.461626 0.000000 21 H 4.153785 3.232797 3.970869 3.803016 1.765100 22 C 3.471003 2.851668 3.188387 3.855874 1.423258 23 H 3.378090 2.916104 2.968252 3.966994 2.163947 21 22 23 21 H 0.000000 22 C 2.374974 0.000000 23 H 3.402479 1.080953 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.929315 2.300977 0.000957 2 8 0 -2.111573 -2.200498 -0.064291 3 6 0 -1.568191 -1.137414 -0.170231 4 6 0 -1.539215 1.185253 -0.155429 5 8 0 -2.325074 0.072372 0.001536 6 6 0 1.147382 -0.814203 1.375602 7 6 0 1.110002 -1.351981 -0.079684 8 6 0 1.226658 1.278447 0.247093 9 6 0 1.310375 0.583846 1.488685 10 1 0 1.407808 -1.477520 2.181490 11 1 0 1.149718 1.065716 2.434208 12 1 0 1.136914 2.348843 0.290774 13 1 0 1.090539 -2.429231 -0.104277 14 6 0 2.315889 0.789060 -0.742602 15 1 0 2.162954 1.281448 -1.695613 16 1 0 3.283515 1.096787 -0.368770 17 6 0 2.265432 -0.763826 -0.906172 18 1 0 2.138414 -1.032025 -1.946981 19 1 0 3.196517 -1.199350 -0.565478 20 6 0 -0.226868 -0.711237 -0.407257 21 1 0 -0.049855 -0.689963 1.348816 22 6 0 -0.158733 0.700649 -0.573382 23 1 0 0.114791 1.100918 -1.539524 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2892440 0.8397457 0.6293491 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 825.8278482799 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.90D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\final project\Dielsalder_react_prod_ENDO_Qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 0.003501 0.004907 0.002118 Ang= 0.73 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.537319516 A.U. after 15 cycles NFock= 15 Conv=0.79D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000427483 -0.001382168 -0.000595520 2 8 -0.000891065 0.001642689 -0.000998888 3 6 0.004123488 0.003419155 0.002801339 4 6 -0.002436102 0.004066233 0.001346188 5 8 -0.001257519 -0.004132337 0.000061519 6 6 0.004026032 0.003650584 0.002589501 7 6 0.001355621 0.000690024 -0.000748722 8 6 0.001339328 -0.003920048 0.003890398 9 6 -0.003036281 -0.001007969 -0.002314850 10 1 -0.000178624 -0.000183247 -0.000581538 11 1 0.001659406 -0.000531976 0.000637930 12 1 0.003347006 -0.002153078 -0.001827083 13 1 0.000088175 0.000647504 0.000092000 14 6 0.003168610 0.000781132 0.000582848 15 1 -0.000063513 0.000094690 -0.000383269 16 1 0.000309419 0.000060678 0.000724724 17 6 -0.000404014 0.000162148 0.000370265 18 1 -0.000444571 -0.000204477 -0.000308342 19 1 0.000163255 0.000008401 0.000302033 20 6 -0.004388833 0.003269205 0.005346939 21 1 -0.000263444 0.000830174 -0.009069670 22 6 -0.004662128 -0.005833746 -0.002296776 23 1 -0.001981731 0.000026428 0.000378973 ------------------------------------------------------------------- Cartesian Forces: Max 0.009069670 RMS 0.002455727 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005844258 RMS 0.001058659 Search for a saddle point. Step number 104 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 103 104 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02141 -0.00063 0.00778 0.00954 0.01225 Eigenvalues --- 0.01491 0.01637 0.01918 0.01940 0.02291 Eigenvalues --- 0.02470 0.02764 0.02819 0.03109 0.03444 Eigenvalues --- 0.03691 0.03836 0.03972 0.04190 0.04320 Eigenvalues --- 0.04341 0.04502 0.04912 0.05727 0.06489 Eigenvalues --- 0.06688 0.07767 0.08054 0.08395 0.09312 Eigenvalues --- 0.10713 0.11560 0.11973 0.12178 0.13564 Eigenvalues --- 0.14037 0.15664 0.16052 0.17603 0.18716 Eigenvalues --- 0.22482 0.23150 0.23676 0.24375 0.25632 Eigenvalues --- 0.26413 0.27533 0.28194 0.29235 0.29406 Eigenvalues --- 0.29655 0.30083 0.30729 0.31146 0.34067 Eigenvalues --- 0.35205 0.35627 0.35743 0.36390 0.45575 Eigenvalues --- 0.57435 0.85694 0.871951000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R17 D40 D39 D38 R21 1 0.26679 -0.22483 -0.22155 -0.22100 -0.20377 R27 R18 D51 D81 A14 1 0.17907 0.17055 0.16338 -0.16101 -0.15728 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00128 -0.00785 -0.00009 -0.02141 2 R2 0.00095 -0.00035 0.00243 -0.00063 3 R3 -0.02413 -0.02491 -0.00009 0.00778 4 R4 0.01114 0.00889 -0.00013 0.00954 5 R5 -0.02082 0.00461 -0.00046 0.01225 6 R6 0.00382 0.00175 -0.00009 0.01491 7 R7 -0.00816 0.01497 0.00027 0.01637 8 R8 -0.02243 0.03387 -0.00074 0.01918 9 R9 0.00089 -0.00020 0.00101 0.01940 10 R10 -0.00869 0.01013 0.00037 0.02291 11 R11 0.00440 -0.02693 0.00081 0.02470 12 R12 -0.02343 0.01943 -0.00214 0.02764 13 R13 -0.24577 -0.13277 -0.00019 0.02819 14 R14 -0.00611 -0.08825 0.00006 0.03109 15 R15 0.00955 -0.00677 0.00050 0.03444 16 R16 -0.04187 0.02103 0.00001 0.03691 17 R17 -0.21935 0.26679 -0.00065 0.03836 18 R18 -0.17754 0.17055 0.00039 0.03972 19 R19 0.00102 0.00073 0.00078 0.04190 20 R20 -0.28027 0.09418 0.00130 0.04320 21 R21 -0.23746 -0.20377 -0.00078 0.04341 22 R22 0.00182 0.00250 0.00144 0.04502 23 R23 0.00192 -0.00120 -0.00095 0.04912 24 R24 -0.05621 0.00631 0.00099 0.05727 25 R25 0.00189 0.00011 -0.00078 0.06489 26 R26 0.00187 0.00179 -0.00212 0.06688 27 R27 -0.05726 0.17907 0.00093 0.07767 28 R28 0.08131 -0.08040 0.00069 0.08054 29 R29 -0.04192 -0.01458 0.00085 0.08395 30 A1 -0.01521 0.00924 -0.00303 0.09312 31 A2 -0.01269 -0.01960 0.00116 0.10713 32 A3 0.02742 0.01081 -0.00352 0.11560 33 A4 -0.01481 0.01254 0.00021 0.11973 34 A5 -0.00740 0.01160 -0.00134 0.12178 35 A6 0.02189 -0.02350 -0.00131 0.13564 36 A7 -0.00236 -0.00620 -0.00516 0.14037 37 A8 -0.02200 -0.01679 -0.00081 0.15664 38 A9 0.02263 -0.02268 -0.00030 0.16052 39 A10 0.00083 -0.01715 0.00451 0.17603 40 A11 -0.01932 -0.02774 0.00539 0.18716 41 A12 -0.00053 0.04563 0.00039 0.22482 42 A13 0.12454 -0.06419 -0.00140 0.23150 43 A14 0.10763 -0.15728 0.00114 0.23676 44 A15 -0.02594 -0.00435 -0.00085 0.24375 45 A16 0.05553 -0.00793 0.00025 0.25632 46 A17 -0.11313 0.05176 0.00026 0.26413 47 A18 0.05160 0.01713 0.00151 0.27533 48 A19 -0.01375 0.04049 -0.00080 0.28194 49 A20 0.04743 0.06800 -0.00059 0.29235 50 A21 0.13368 -0.09655 -0.00168 0.29406 51 A22 0.14747 -0.10343 0.00068 0.29655 52 A23 -0.04899 0.00764 0.00014 0.30083 53 A24 -0.04298 -0.01210 -0.00033 0.30729 54 A25 -0.07692 -0.03590 -0.00001 0.31146 55 A26 -0.09442 0.00898 0.00260 0.34067 56 A27 -0.01696 0.02772 -0.00095 0.35205 57 A28 0.00875 -0.02240 0.00018 0.35627 58 A29 0.01739 -0.00766 0.00006 0.35743 59 A30 0.02024 -0.00926 0.00181 0.36390 60 A31 0.00171 0.00489 -0.00155 0.45575 61 A32 -0.03614 0.01959 0.00715 0.57435 62 A33 -0.00594 0.00049 0.00102 0.85694 63 A34 0.00384 -0.01463 0.00328 0.87195 64 A35 0.01729 -0.00144 0.000001000.00000 65 A36 0.01199 -0.00931 0.000001000.00000 66 A37 -0.01259 0.01260 0.000001000.00000 67 A38 0.00519 -0.00398 0.000001000.00000 68 A39 -0.00304 -0.00136 0.000001000.00000 69 A40 -0.00393 0.00360 0.000001000.00000 70 A41 0.00218 -0.00132 0.000001000.00000 71 A42 0.01681 -0.03606 0.000001000.00000 72 A43 -0.07141 -0.00613 0.000001000.00000 73 A44 -0.03292 -0.01109 0.000001000.00000 74 A45 -0.07906 -0.10633 0.000001000.00000 75 A46 -0.03840 0.01664 0.000001000.00000 76 A47 -0.10434 -0.01722 0.000001000.00000 77 A48 0.01334 0.04872 0.000001000.00000 78 A49 0.03717 0.01051 0.000001000.00000 79 A50 0.06977 0.03964 0.000001000.00000 80 A51 -0.09452 -0.05942 0.000001000.00000 81 A52 -0.01648 0.02922 0.000001000.00000 82 A53 0.04055 0.02361 0.000001000.00000 83 A54 0.00032 -0.01212 0.000001000.00000 84 A55 0.02188 -0.03061 0.000001000.00000 85 A56 0.02407 0.05282 0.000001000.00000 86 A57 -0.07227 -0.08854 0.000001000.00000 87 A58 -0.03478 0.05833 0.000001000.00000 88 A59 0.00127 0.06472 0.000001000.00000 89 D1 -0.00378 -0.04336 0.000001000.00000 90 D2 0.00926 -0.05513 0.000001000.00000 91 D3 -0.18020 -0.07299 0.000001000.00000 92 D4 0.01729 0.06754 0.000001000.00000 93 D5 0.00395 0.01881 0.000001000.00000 94 D6 -0.19603 -0.05762 0.000001000.00000 95 D7 0.00147 0.08291 0.000001000.00000 96 D8 -0.01188 0.03418 0.000001000.00000 97 D9 -0.01463 0.08425 0.000001000.00000 98 D10 0.00224 0.05011 0.000001000.00000 99 D11 0.08271 -0.03743 0.000001000.00000 100 D12 0.00961 -0.06724 0.000001000.00000 101 D13 0.08188 0.02130 0.000001000.00000 102 D14 0.06457 -0.00091 0.000001000.00000 103 D15 -0.00853 -0.03072 0.000001000.00000 104 D16 0.06374 0.05783 0.000001000.00000 105 D17 -0.02630 -0.04415 0.000001000.00000 106 D18 0.02288 -0.05241 0.000001000.00000 107 D19 0.09063 -0.09246 0.000001000.00000 108 D20 0.02073 -0.15246 0.000001000.00000 109 D21 -0.02990 0.10999 0.000001000.00000 110 D22 0.01928 0.10173 0.000001000.00000 111 D23 0.08703 0.06169 0.000001000.00000 112 D24 0.01713 0.00169 0.000001000.00000 113 D25 -0.03774 0.02932 0.000001000.00000 114 D26 -0.00855 0.02168 0.000001000.00000 115 D27 -0.02894 -0.12930 0.000001000.00000 116 D28 0.00026 -0.13694 0.000001000.00000 117 D29 -0.03127 -0.00981 0.000001000.00000 118 D30 -0.02697 -0.01036 0.000001000.00000 119 D31 -0.02543 -0.01364 0.000001000.00000 120 D32 0.01453 -0.00545 0.000001000.00000 121 D33 0.01884 -0.00600 0.000001000.00000 122 D34 0.02038 -0.00928 0.000001000.00000 123 D35 0.06072 -0.03662 0.000001000.00000 124 D36 0.06502 -0.03717 0.000001000.00000 125 D37 0.06656 -0.04045 0.000001000.00000 126 D38 0.10202 -0.22100 0.000001000.00000 127 D39 0.10632 -0.22155 0.000001000.00000 128 D40 0.10786 -0.22483 0.000001000.00000 129 D41 0.12570 0.13071 0.000001000.00000 130 D42 -0.07970 0.03094 0.000001000.00000 131 D43 -0.06071 0.03192 0.000001000.00000 132 D44 0.18575 0.06328 0.000001000.00000 133 D45 -0.01966 -0.03649 0.000001000.00000 134 D46 -0.00067 -0.03551 0.000001000.00000 135 D47 0.09606 0.09709 0.000001000.00000 136 D48 -0.10934 -0.00268 0.000001000.00000 137 D49 -0.09035 -0.00169 0.000001000.00000 138 D50 -0.06660 -0.04649 0.000001000.00000 139 D51 -0.15918 0.16338 0.000001000.00000 140 D52 0.03147 -0.05629 0.000001000.00000 141 D53 0.00364 -0.04530 0.000001000.00000 142 D54 -0.00595 0.06702 0.000001000.00000 143 D55 -0.03378 0.07802 0.000001000.00000 144 D56 -0.00671 0.00731 0.000001000.00000 145 D57 -0.03454 0.01830 0.000001000.00000 146 D58 -0.02542 0.10440 0.000001000.00000 147 D59 -0.05324 0.11540 0.000001000.00000 148 D60 0.00308 -0.13900 0.000001000.00000 149 D61 0.00796 -0.14079 0.000001000.00000 150 D62 0.00788 -0.12711 0.000001000.00000 151 D63 -0.01754 -0.00536 0.000001000.00000 152 D64 -0.01265 -0.00715 0.000001000.00000 153 D65 -0.01273 0.00653 0.000001000.00000 154 D66 -0.12551 -0.03583 0.000001000.00000 155 D67 -0.12063 -0.03762 0.000001000.00000 156 D68 -0.12071 -0.02394 0.000001000.00000 157 D69 -0.12819 -0.03816 0.000001000.00000 158 D70 -0.12331 -0.03996 0.000001000.00000 159 D71 -0.12339 -0.02628 0.000001000.00000 160 D72 -0.04926 -0.07262 0.000001000.00000 161 D73 0.03861 -0.06036 0.000001000.00000 162 D74 -0.02363 -0.08982 0.000001000.00000 163 D75 -0.08725 -0.05573 0.000001000.00000 164 D76 0.00061 -0.04347 0.000001000.00000 165 D77 -0.06163 -0.07293 0.000001000.00000 166 D78 0.01377 -0.04477 0.000001000.00000 167 D79 0.10163 -0.03251 0.000001000.00000 168 D80 0.03939 -0.06197 0.000001000.00000 169 D81 0.01144 -0.16101 0.000001000.00000 170 D82 0.00386 -0.06756 0.000001000.00000 171 D83 0.01745 0.09837 0.000001000.00000 172 D84 0.00758 0.10711 0.000001000.00000 173 D85 0.00595 0.10688 0.000001000.00000 174 D86 0.01349 0.10677 0.000001000.00000 175 D87 0.00363 0.11551 0.000001000.00000 176 D88 0.00200 0.11528 0.000001000.00000 177 D89 0.00739 0.11636 0.000001000.00000 178 D90 -0.00248 0.12510 0.000001000.00000 179 D91 -0.00411 0.12488 0.000001000.00000 180 D92 0.08938 0.00725 0.000001000.00000 181 D93 0.09924 -0.00929 0.000001000.00000 182 D94 0.00887 -0.00351 0.000001000.00000 183 D95 -0.11509 -0.06390 0.000001000.00000 184 D96 0.14409 0.08229 0.000001000.00000 185 D97 0.02012 0.02190 0.000001000.00000 186 D98 -0.13417 -0.04125 0.000001000.00000 187 D99 -0.14490 -0.02654 0.000001000.00000 188 D100 0.09131 0.03064 0.000001000.00000 189 D101 0.11075 0.01056 0.000001000.00000 190 D102 0.00392 -0.03500 0.000001000.00000 191 D103 -0.00536 -0.00787 0.000001000.00000 192 D104 0.02277 -0.04317 0.000001000.00000 193 D105 0.01349 -0.01605 0.000001000.00000 194 D106 -0.08021 -0.07487 0.000001000.00000 195 D107 -0.10578 -0.04004 0.000001000.00000 RFO step: Lambda0=3.703776672D-07 Lambda=-3.46795709D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.475 Iteration 1 RMS(Cart)= 0.02396772 RMS(Int)= 0.00077126 Iteration 2 RMS(Cart)= 0.00074239 RMS(Int)= 0.00046592 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00046592 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25304 0.00130 0.00000 0.00528 0.00528 2.25832 R2 2.26502 0.00201 0.00000 0.00513 0.00513 2.27015 R3 2.71619 0.00416 0.00000 0.03060 0.03035 2.74654 R4 2.69705 -0.00124 0.00000 -0.02681 -0.02672 2.67033 R5 2.59156 -0.00067 0.00000 -0.03063 -0.03087 2.56069 R6 2.87540 -0.00034 0.00000 0.00894 0.00901 2.88441 R7 2.93271 -0.00034 0.00000 -0.00832 -0.00820 2.92451 R8 2.66839 0.00372 0.00000 0.00501 0.00511 2.67351 R9 2.03290 0.00011 0.00000 0.00097 0.00097 2.03387 R10 2.03657 -0.00015 0.00000 0.00141 0.00192 2.03849 R11 2.90553 0.00119 0.00000 0.00427 0.00405 2.90958 R12 2.86907 0.00112 0.00000 -0.00108 -0.00027 2.86880 R13 3.69544 0.00321 0.00000 0.04852 0.04841 3.74385 R14 2.69313 0.00210 0.00000 0.02273 0.02264 2.71577 R15 2.03153 0.00123 0.00000 0.00452 0.00454 2.03607 R16 2.93085 0.00168 0.00000 0.01560 0.01576 2.94661 R17 3.23267 0.00371 0.00000 -0.13367 -0.13420 3.09846 R18 3.99075 0.00101 0.00000 -0.07160 -0.07181 3.91894 R19 2.02829 -0.00005 0.00000 0.00056 0.00056 2.02885 R20 4.61033 0.00234 0.00000 -0.05689 -0.05689 4.55344 R21 4.79448 0.00135 0.00000 0.01712 0.01648 4.81096 R22 2.04760 -0.00029 0.00000 -0.00022 -0.00022 2.04738 R23 2.04470 0.00028 0.00000 -0.00035 -0.00035 2.04435 R24 2.95230 0.00064 0.00000 0.00227 0.00217 2.95448 R25 2.04523 -0.00010 0.00000 0.00012 0.00012 2.04535 R26 2.04639 0.00018 0.00000 0.00008 0.00008 2.04647 R27 3.33556 0.00507 0.00000 0.16663 0.16712 3.50268 R28 2.68957 0.00584 0.00000 0.04072 0.04119 2.73076 R29 2.04270 -0.00009 0.00000 0.00355 0.00380 2.04650 A1 2.09120 -0.00003 0.00000 -0.01937 -0.01932 2.07188 A2 2.35405 0.00120 0.00000 0.01500 0.01506 2.36911 A3 1.83735 -0.00116 0.00000 0.00485 0.00464 1.84198 A4 2.16144 0.00050 0.00000 0.01082 0.01083 2.17227 A5 2.25353 -0.00078 0.00000 -0.02117 -0.02116 2.23238 A6 1.86804 0.00029 0.00000 0.01075 0.01049 1.87853 A7 1.94721 0.00113 0.00000 -0.00031 -0.00101 1.94621 A8 2.00531 -0.00068 0.00000 -0.01014 -0.01019 1.99512 A9 2.08823 0.00088 0.00000 0.00790 0.00732 2.09554 A10 2.12063 -0.00006 0.00000 -0.01293 -0.01319 2.10745 A11 1.94788 -0.00034 0.00000 -0.00632 -0.00658 1.94130 A12 1.93201 -0.00094 0.00000 -0.01349 -0.01385 1.91816 A13 1.64816 0.00201 0.00000 0.03806 0.03868 1.68684 A14 0.66320 0.00144 0.00000 0.00009 0.00112 0.66432 A15 1.96457 0.00062 0.00000 -0.00890 -0.00883 1.95573 A16 1.98343 -0.00057 0.00000 0.00539 0.00525 1.98868 A17 1.96523 -0.00068 0.00000 -0.00876 -0.00920 1.95603 A18 2.35870 0.00046 0.00000 0.01653 0.01606 2.37477 A19 2.04293 -0.00015 0.00000 -0.01843 -0.01910 2.02384 A20 1.94002 -0.00117 0.00000 -0.03905 -0.03930 1.90071 A21 1.87633 -0.00006 0.00000 0.01291 0.01317 1.88950 A22 2.38475 -0.00019 0.00000 0.02631 0.02665 2.41140 A23 1.98093 0.00078 0.00000 0.00186 0.00037 1.98131 A24 1.86313 0.00036 0.00000 0.01835 0.01854 1.88167 A25 1.72756 0.00038 0.00000 0.03956 0.03932 1.76688 A26 1.37288 0.00078 0.00000 0.04682 0.04676 1.41965 A27 1.98888 0.00099 0.00000 0.00324 0.00284 1.99171 A28 2.09182 -0.00016 0.00000 0.00825 0.00787 2.09969 A29 2.14107 -0.00046 0.00000 0.00566 0.00517 2.14625 A30 1.89519 -0.00039 0.00000 -0.01213 -0.01203 1.88317 A31 1.89425 0.00100 0.00000 0.00908 0.00903 1.90329 A32 1.93668 -0.00058 0.00000 -0.00464 -0.00469 1.93199 A33 1.87639 -0.00017 0.00000 0.00450 0.00452 1.88091 A34 1.93376 0.00050 0.00000 0.00535 0.00521 1.93897 A35 1.92596 -0.00033 0.00000 -0.00193 -0.00184 1.92412 A36 1.92647 0.00178 0.00000 -0.00181 -0.00227 1.92419 A37 1.91129 -0.00061 0.00000 -0.00527 -0.00523 1.90606 A38 1.89987 -0.00044 0.00000 0.00712 0.00734 1.90720 A39 1.92921 -0.00047 0.00000 -0.00115 -0.00087 1.92835 A40 1.91671 -0.00068 0.00000 -0.00014 -0.00017 1.91653 A41 1.87947 0.00038 0.00000 0.00146 0.00139 1.88087 A42 2.29921 -0.00037 0.00000 -0.02255 -0.02508 2.27413 A43 1.50337 -0.00038 0.00000 -0.04632 -0.04649 1.45688 A44 1.93970 0.00033 0.00000 0.00263 0.00117 1.94087 A45 1.26833 -0.00031 0.00000 -0.02540 -0.02596 1.24237 A46 1.98415 -0.00006 0.00000 -0.01629 -0.01787 1.96629 A47 3.44307 -0.00006 0.00000 -0.04369 -0.04532 3.39776 A48 1.65155 0.00037 0.00000 -0.04459 -0.04471 1.60684 A49 0.83477 -0.00063 0.00000 -0.02366 -0.02328 0.81149 A50 1.00867 -0.00055 0.00000 -0.01125 -0.01123 0.99744 A51 2.08913 0.00178 0.00000 0.00113 0.00118 2.09032 A52 1.81362 -0.00052 0.00000 -0.01017 -0.01014 1.80348 A53 1.93601 0.00019 0.00000 -0.02096 -0.02106 1.91494 A54 1.89426 -0.00062 0.00000 0.03152 0.03128 1.92554 A55 1.66964 -0.00129 0.00000 0.02510 0.02523 1.69487 A56 3.74963 -0.00033 0.00000 -0.03112 -0.03120 3.71843 A57 4.03302 -0.00057 0.00000 0.05167 0.05150 4.08453 A58 0.93751 0.00139 0.00000 -0.03527 -0.03552 0.90199 A59 1.18628 0.00127 0.00000 -0.01878 -0.01890 1.16737 D1 3.14154 0.00001 0.00000 -0.05112 -0.05147 3.09007 D2 0.03139 -0.00039 0.00000 -0.06434 -0.06445 -0.03306 D3 -0.50065 -0.00010 0.00000 -0.06419 -0.06362 -0.56427 D4 -1.59309 0.00054 0.00000 0.00852 0.00804 -1.58505 D5 3.03854 0.00017 0.00000 0.05311 0.05275 3.09129 D6 2.60244 0.00034 0.00000 -0.04901 -0.04832 2.55412 D7 1.51000 0.00099 0.00000 0.02371 0.02334 1.53334 D8 -0.14155 0.00062 0.00000 0.06830 0.06805 -0.07350 D9 -3.07891 0.00082 0.00000 0.05985 0.05983 -3.01909 D10 0.08090 0.00031 0.00000 0.03840 0.03791 0.11881 D11 0.88539 -0.00024 0.00000 -0.05157 -0.05151 0.83388 D12 3.00100 -0.00035 0.00000 -0.01772 -0.01784 2.98316 D13 -1.03202 0.00022 0.00000 -0.06939 -0.06934 -1.10136 D14 -2.27571 0.00034 0.00000 -0.02813 -0.02814 -2.30385 D15 -0.16010 0.00022 0.00000 0.00572 0.00553 -0.15457 D16 2.09006 0.00079 0.00000 -0.04595 -0.04597 2.04409 D17 3.03511 0.00035 0.00000 0.00869 0.00858 3.04369 D18 0.83232 0.00051 0.00000 0.03554 0.03521 0.86753 D19 -1.19554 0.00060 0.00000 0.03139 0.03160 -1.16394 D20 -1.58247 -0.00049 0.00000 -0.01510 -0.01526 -1.59773 D21 0.27801 0.00000 0.00000 0.05209 0.05221 0.33022 D22 -1.92478 0.00016 0.00000 0.07894 0.07884 -1.84594 D23 2.33054 0.00024 0.00000 0.07480 0.07523 2.40577 D24 1.94362 -0.00085 0.00000 0.02831 0.02837 1.97199 D25 0.14381 -0.00095 0.00000 -0.00796 -0.00783 0.13598 D26 2.92598 0.00000 0.00000 0.04129 0.04133 2.96730 D27 2.89307 -0.00037 0.00000 -0.04721 -0.04682 2.84625 D28 -0.60794 0.00059 0.00000 0.00204 0.00233 -0.60561 D29 -0.86851 -0.00059 0.00000 -0.01501 -0.01476 -0.88327 D30 -2.99627 -0.00075 0.00000 -0.00892 -0.00881 -3.00508 D31 1.23637 -0.00061 0.00000 -0.01179 -0.01172 1.22464 D32 -3.06196 0.00012 0.00000 0.01071 0.01089 -3.05107 D33 1.09347 -0.00003 0.00000 0.01680 0.01684 1.11031 D34 -0.95708 0.00011 0.00000 0.01393 0.01392 -0.94316 D35 0.95161 0.00098 0.00000 0.01890 0.01939 0.97099 D36 -1.17615 0.00082 0.00000 0.02498 0.02534 -1.15081 D37 3.05648 0.00096 0.00000 0.02212 0.02242 3.07891 D38 -0.24979 0.00024 0.00000 -0.04365 -0.04370 -0.29349 D39 -2.37755 0.00008 0.00000 -0.03756 -0.03775 -2.41530 D40 1.85508 0.00022 0.00000 -0.04042 -0.04066 1.81442 D41 -1.46161 -0.00045 0.00000 0.05798 0.05662 -1.40499 D42 -0.27299 -0.00111 0.00000 -0.02389 -0.02397 -0.29696 D43 1.27460 -0.00067 0.00000 -0.05839 -0.05778 1.21682 D44 0.56155 0.00005 0.00000 0.07240 0.07172 0.63327 D45 1.75017 -0.00061 0.00000 -0.00946 -0.00887 1.74130 D46 -2.98543 -0.00016 0.00000 -0.04396 -0.04268 -3.02811 D47 2.82149 -0.00020 0.00000 0.05670 0.05566 2.87715 D48 -2.27307 -0.00086 0.00000 -0.02517 -0.02493 -2.29800 D49 -0.72548 -0.00042 0.00000 -0.05967 -0.05874 -0.78422 D50 2.68975 -0.00096 0.00000 -0.03992 -0.03906 2.65069 D51 1.61115 -0.00037 0.00000 0.02580 0.02689 1.63804 D52 2.92443 0.00063 0.00000 0.03158 0.03098 2.95541 D53 0.15369 -0.00044 0.00000 -0.01982 -0.02026 0.13344 D54 -1.04336 0.00042 0.00000 -0.02504 -0.02450 -1.06786 D55 2.46909 -0.00065 0.00000 -0.07644 -0.07574 2.39335 D56 0.82961 0.00031 0.00000 0.00987 0.00947 0.83908 D57 -1.94113 -0.00076 0.00000 -0.04153 -0.04177 -1.98290 D58 0.63029 0.00022 0.00000 0.01702 0.01703 0.64732 D59 -2.14045 -0.00084 0.00000 -0.03438 -0.03421 -2.17466 D60 3.05962 -0.00011 0.00000 0.03793 0.03736 3.09698 D61 -1.18880 0.00002 0.00000 0.04162 0.04102 -1.14777 D62 0.93026 -0.00010 0.00000 0.04225 0.04169 0.97194 D63 -0.87736 -0.00073 0.00000 -0.02573 -0.02570 -0.90306 D64 1.15741 -0.00061 0.00000 -0.02204 -0.02204 1.13537 D65 -3.00672 -0.00073 0.00000 -0.02141 -0.02137 -3.02810 D66 1.09067 0.00016 0.00000 0.01725 0.01777 1.10844 D67 3.12544 0.00029 0.00000 0.02094 0.02143 -3.13631 D68 -1.03869 0.00017 0.00000 0.02157 0.02210 -1.01659 D69 0.68868 -0.00005 0.00000 -0.00245 -0.00220 0.68648 D70 2.72345 0.00008 0.00000 0.00124 0.00147 2.72491 D71 -1.44068 -0.00004 0.00000 0.00187 0.00213 -1.43856 D72 1.35200 0.00015 0.00000 -0.01464 -0.01474 1.33726 D73 -0.72305 0.00013 0.00000 -0.02810 -0.02847 -0.75152 D74 -2.87140 0.00022 0.00000 -0.02228 -0.02233 -2.89374 D75 -0.85349 0.00015 0.00000 -0.01140 -0.01127 -0.86476 D76 -2.92854 0.00013 0.00000 -0.02486 -0.02500 -2.95353 D77 1.20629 0.00022 0.00000 -0.01904 -0.01886 1.18743 D78 -2.91260 -0.00100 0.00000 -0.03646 -0.03639 -2.94900 D79 1.29554 -0.00101 0.00000 -0.04993 -0.05013 1.24541 D80 -0.85282 -0.00093 0.00000 -0.04410 -0.04399 -0.89681 D81 0.37979 0.00024 0.00000 -0.02261 -0.02299 0.35680 D82 2.28026 -0.00069 0.00000 -0.02665 -0.02570 2.25456 D83 0.04010 -0.00055 0.00000 -0.03089 -0.03081 0.00929 D84 2.15724 -0.00045 0.00000 -0.03948 -0.03943 2.11781 D85 -2.05467 -0.00069 0.00000 -0.03848 -0.03836 -2.09302 D86 -2.06661 0.00000 0.00000 -0.01605 -0.01600 -2.08261 D87 0.05054 0.00010 0.00000 -0.02465 -0.02462 0.02591 D88 2.12181 -0.00015 0.00000 -0.02364 -0.02354 2.09827 D89 2.14044 0.00011 0.00000 -0.02380 -0.02376 2.11667 D90 -2.02561 0.00020 0.00000 -0.03239 -0.03239 -2.05799 D91 0.04567 -0.00004 0.00000 -0.03139 -0.03131 0.01436 D92 2.37460 -0.00008 0.00000 0.00931 0.00974 2.38435 D93 1.90503 -0.00026 0.00000 0.00750 0.00775 1.91277 D94 0.18520 -0.00035 0.00000 -0.04699 -0.04719 0.13801 D95 2.42649 0.00110 0.00000 -0.03363 -0.03371 2.39277 D96 -2.63539 -0.00003 0.00000 0.05019 0.05024 -2.58515 D97 -0.39410 0.00142 0.00000 0.06355 0.06372 -0.33039 D98 2.24079 0.00080 0.00000 -0.04539 -0.04611 2.19468 D99 2.01326 0.00095 0.00000 -0.03777 -0.03828 1.97499 D100 2.71869 -0.00079 0.00000 -0.00661 -0.00656 2.71213 D101 2.47248 -0.00068 0.00000 0.00247 0.00241 2.47489 D102 -1.61401 0.00095 0.00000 0.00683 0.00738 -1.60663 D103 -1.95383 0.00097 0.00000 0.00448 0.00489 -1.94894 D104 -1.85360 0.00108 0.00000 0.01141 0.01177 -1.84183 D105 -2.19343 0.00110 0.00000 0.00906 0.00928 -2.18414 D106 2.17845 0.00141 0.00000 0.00660 0.00639 2.18484 D107 1.73917 0.00162 0.00000 0.00220 0.00198 1.74115 Item Value Threshold Converged? Maximum Force 0.005844 0.000450 NO RMS Force 0.001059 0.000300 NO Maximum Displacement 0.110304 0.001800 NO RMS Displacement 0.024026 0.001200 NO Predicted change in Energy=-1.736293D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.547524 0.964069 -1.430581 2 8 0 0.540634 5.454383 -1.121095 3 6 0 0.947448 4.357890 -0.846581 4 6 0 0.859329 2.044225 -1.025385 5 8 0 0.241827 3.200111 -1.370062 6 6 0 4.017382 3.900234 -1.249203 7 6 0 3.433603 4.385982 0.099226 8 6 0 3.485893 1.769114 -0.298298 9 6 0 4.110378 2.493780 -1.370772 10 1 0 4.660188 4.545783 -1.822303 11 1 0 4.348726 2.046424 -2.317199 12 1 0 3.380455 0.706987 -0.445424 13 1 0 3.475135 5.461009 0.178224 14 6 0 4.188815 2.144941 1.041856 15 1 0 3.677032 1.625720 1.843291 16 1 0 5.210024 1.788779 1.016943 17 6 0 4.160749 3.692041 1.265557 18 1 0 3.656305 3.931632 2.192712 19 1 0 5.172792 4.071619 1.332352 20 6 0 2.033391 3.837060 -0.107493 21 1 0 2.900838 3.894296 -1.744521 22 6 0 1.988671 2.393485 -0.059778 23 1 0 1.802727 1.932075 0.902163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.500971 0.000000 3 C 3.466844 1.201313 0.000000 4 C 1.195049 3.426354 2.322236 0.000000 5 O 2.257652 2.287578 1.453405 1.355059 0.000000 6 C 4.549052 3.810454 3.129864 3.669899 3.841822 7 C 4.730671 3.316615 2.660133 3.657248 3.708441 8 C 3.250258 4.788816 3.666890 2.739193 3.704106 9 C 3.877824 4.644414 3.708613 3.300108 3.932505 10 H 5.467735 4.276444 3.843407 4.619459 4.640827 11 H 4.050521 5.248468 4.367412 3.720845 4.369747 12 H 3.010336 5.573049 4.405626 2.912153 4.113588 13 H 5.601930 3.209294 2.942159 4.468280 4.238293 14 C 4.557016 5.379590 4.355433 3.920344 4.744412 15 H 4.577099 5.769163 4.706463 4.042758 4.960341 16 H 5.330050 6.309601 5.314378 4.812993 5.689696 17 C 5.269382 4.680512 3.902536 4.343166 4.748309 18 H 5.621316 4.796613 4.093520 4.662781 4.988702 19 H 6.219627 5.421099 4.762691 5.317444 5.690077 20 C 3.494630 2.423107 1.413078 2.331353 2.282431 21 H 3.771322 2.897084 2.199307 2.847399 2.773528 22 C 2.449333 3.548563 2.358408 1.526365 2.327864 23 H 2.820330 4.253599 3.110335 2.148957 3.034358 6 7 8 9 10 6 C 0.000000 7 C 1.547582 0.000000 8 C 2.393402 2.647406 0.000000 9 C 1.414759 2.489850 1.437124 0.000000 10 H 1.076279 2.285241 3.378084 2.171839 0.000000 11 H 2.164953 3.485699 2.212995 1.073621 2.566851 12 H 3.353888 3.719472 1.077439 2.140487 4.274326 13 H 2.183482 1.078725 3.722536 3.406959 2.498820 14 C 2.891261 2.545813 1.559280 2.438978 3.766914 15 H 3.853929 3.274152 2.154878 3.357308 4.788522 16 H 3.319045 3.277704 2.168611 2.721660 3.995586 17 C 2.527432 1.539683 2.568798 2.896308 3.242405 18 H 3.460945 2.153767 3.303128 3.869370 4.183935 19 H 2.833508 2.155040 3.287275 3.305326 3.231012 20 C 2.289915 1.518105 2.534279 2.777436 3.216042 21 H 1.221493 1.981161 2.636333 1.887888 1.877711 22 C 2.792972 2.466406 1.639636 2.496079 3.856927 23 H 3.661519 3.053870 2.073816 3.287401 4.734899 11 12 13 14 15 11 H 0.000000 12 H 2.497035 0.000000 13 H 4.318529 4.795688 0.000000 14 C 3.364302 2.221071 3.500215 0.000000 15 H 4.235309 2.483997 4.186007 1.083425 0.000000 16 H 3.453219 2.579945 4.147115 1.081823 1.749144 17 C 3.947092 3.528011 2.186689 1.563441 2.199419 18 H 4.936877 4.175426 2.535741 2.190959 2.332329 19 H 4.254377 4.206389 2.478801 2.182817 2.912178 20 C 3.667419 3.424344 2.190312 2.971552 3.375965 21 H 2.416396 3.475143 2.545850 3.533132 4.315242 22 C 3.284245 2.220374 3.417005 2.473056 2.657386 23 H 4.106030 2.409576 3.971701 2.399633 2.119574 16 17 18 19 20 16 H 0.000000 17 C 2.187509 0.000000 18 H 2.896256 1.082352 0.000000 19 H 2.304828 1.082945 1.749157 0.000000 20 C 3.943452 2.536129 2.816689 3.461792 0.000000 21 H 4.170279 3.269381 4.009231 3.828885 1.853538 22 C 3.449945 2.856692 3.196970 3.859118 1.445056 23 H 3.412241 2.964761 3.016537 4.014978 2.168313 21 22 23 21 H 0.000000 22 C 2.433689 0.000000 23 H 3.472909 1.082961 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.914522 2.290480 0.036547 2 8 0 -2.098085 -2.206137 -0.037523 3 6 0 -1.544088 -1.149724 -0.179759 4 6 0 -1.541174 1.172428 -0.160212 5 8 0 -2.319923 0.070657 -0.034382 6 6 0 1.143349 -0.795778 1.384994 7 6 0 1.105839 -1.349217 -0.059758 8 6 0 1.171702 1.284429 0.201646 9 6 0 1.274463 0.610515 1.466796 10 1 0 1.464525 -1.426460 2.195836 11 1 0 1.150702 1.112299 2.407837 12 1 0 1.087871 2.357747 0.244484 13 1 0 1.103419 -2.427927 -0.064864 14 6 0 2.318220 0.786519 -0.730522 15 1 0 2.198568 1.269804 -1.692775 16 1 0 3.268633 1.099894 -0.319604 17 6 0 2.277445 -0.769831 -0.873560 18 1 0 2.163437 -1.051908 -1.912271 19 1 0 3.206529 -1.195749 -0.515554 20 6 0 -0.222957 -0.728286 -0.451406 21 1 0 -0.074929 -0.707917 1.396100 22 6 0 -0.149105 0.709036 -0.581167 23 1 0 0.089311 1.109675 -1.558638 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2922342 0.8483230 0.6330178 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 827.0693144807 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.90D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\final project\Dielsalder_react_prod_ENDO_Qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.003328 0.001705 -0.002114 Ang= 0.49 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.537883298 A.U. after 15 cycles NFock= 15 Conv=0.52D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000766306 -0.001485308 0.000179084 2 8 0.000055302 0.001451280 -0.000905605 3 6 -0.001160708 0.005890983 0.003231368 4 6 0.003252624 -0.003620071 -0.000408210 5 8 -0.001419011 0.000530876 0.000243910 6 6 -0.005233106 0.002164199 -0.001653188 7 6 0.001296634 0.001812418 0.000792220 8 6 0.008449414 -0.005073214 -0.000143158 9 6 -0.006382127 0.001112247 -0.004485735 10 1 -0.001040574 0.000001487 -0.001284927 11 1 0.002150905 -0.000547974 0.000811384 12 1 0.003456561 -0.000775658 -0.000923096 13 1 -0.000866286 0.000031123 -0.000040573 14 6 0.000966017 0.000753952 0.000037670 15 1 -0.000047844 0.000454374 0.000093716 16 1 -0.000016452 -0.000805281 0.000460174 17 6 -0.001477749 -0.000502098 0.001255022 18 1 -0.000334876 -0.000386590 -0.000510829 19 1 0.000163308 0.000065476 0.000095848 20 6 0.001690808 -0.003191246 0.002987830 21 1 0.011830867 -0.000728881 -0.003937687 22 6 -0.010184364 0.002121896 0.002607927 23 1 -0.004383038 0.000726011 0.001496855 ------------------------------------------------------------------- Cartesian Forces: Max 0.011830867 RMS 0.003004100 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006822185 RMS 0.001343647 Search for a saddle point. Step number 105 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 104 105 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02874 0.00010 0.00809 0.01214 0.01330 Eigenvalues --- 0.01515 0.01740 0.01913 0.02046 0.02278 Eigenvalues --- 0.02506 0.02759 0.02807 0.03082 0.03595 Eigenvalues --- 0.03678 0.03827 0.03966 0.04172 0.04307 Eigenvalues --- 0.04365 0.04727 0.04877 0.05791 0.06459 Eigenvalues --- 0.06694 0.07761 0.08052 0.08425 0.09415 Eigenvalues --- 0.10684 0.11462 0.12046 0.12174 0.13808 Eigenvalues --- 0.14213 0.15579 0.16150 0.17576 0.18788 Eigenvalues --- 0.22483 0.23204 0.23714 0.24258 0.25660 Eigenvalues --- 0.26442 0.27541 0.28156 0.29225 0.29420 Eigenvalues --- 0.29655 0.30086 0.30730 0.31145 0.34059 Eigenvalues --- 0.35200 0.35627 0.35735 0.36368 0.45532 Eigenvalues --- 0.57516 0.85689 0.871981000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R27 D38 D40 D39 D51 1 0.33524 -0.23919 -0.23879 -0.23147 0.18377 D41 D81 A14 R21 D22 1 0.18212 -0.17035 -0.17011 -0.16594 0.15218 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00120 -0.00261 0.00777 -0.02874 2 R2 0.00086 0.00422 -0.00095 0.00010 3 R3 -0.02598 0.00722 -0.00025 0.00809 4 R4 0.01336 -0.01526 -0.00042 0.01214 5 R5 -0.02006 -0.01217 0.00132 0.01330 6 R6 0.00283 0.00716 -0.00067 0.01515 7 R7 -0.00866 0.00607 -0.00144 0.01740 8 R8 -0.02219 0.03090 -0.00052 0.01913 9 R9 0.00091 0.00073 0.00340 0.02046 10 R10 -0.00533 0.01314 -0.00003 0.02278 11 R11 0.00470 -0.01994 0.00113 0.02506 12 R12 -0.02047 0.01992 -0.00023 0.02759 13 R13 -0.24765 -0.09571 0.00032 0.02807 14 R14 -0.00517 -0.04901 0.00020 0.03082 15 R15 0.01007 -0.00781 -0.00191 0.03595 16 R16 -0.04230 0.02772 0.00250 0.03678 17 R17 -0.21559 0.07565 0.00076 0.03827 18 R18 -0.17814 0.09716 0.00003 0.03966 19 R19 0.00106 0.00094 -0.00014 0.04172 20 R20 -0.28202 0.04520 0.00033 0.04307 21 R21 -0.24460 -0.16594 0.00076 0.04365 22 R22 0.00194 0.00229 0.00311 0.04727 23 R23 0.00204 -0.00157 -0.00113 0.04877 24 R24 -0.05624 0.00829 -0.00200 0.05791 25 R25 0.00199 -0.00138 -0.00212 0.06459 26 R26 0.00198 0.00193 -0.00412 0.06694 27 R27 -0.06602 0.33524 0.00033 0.07761 28 R28 0.08018 -0.03395 0.00007 0.08052 29 R29 -0.04143 -0.00554 0.00137 0.08425 30 A1 -0.01599 -0.00788 0.00186 0.09415 31 A2 -0.01446 -0.00274 0.00011 0.10684 32 A3 0.03016 0.01106 0.00026 0.11462 33 A4 -0.01440 0.02130 -0.00038 0.12046 34 A5 -0.00606 -0.00265 0.00202 0.12174 35 A6 0.02052 -0.01881 -0.00651 0.13808 36 A7 -0.00257 -0.00590 0.00297 0.14213 37 A8 -0.02250 -0.02707 0.00610 0.15579 38 A9 0.02415 -0.01475 -0.00517 0.16150 39 A10 0.00059 -0.03024 0.00375 0.17576 40 A11 -0.02064 -0.02821 0.00216 0.18788 41 A12 -0.00095 0.04402 0.00211 0.22483 42 A13 0.12450 -0.03053 0.00236 0.23204 43 A14 0.11256 -0.17011 -0.00263 0.23714 44 A15 -0.02587 -0.01090 -0.00098 0.24258 45 A16 0.05369 -0.00141 0.00081 0.25660 46 A17 -0.11310 0.02670 -0.00148 0.26442 47 A18 0.06123 0.00584 -0.00059 0.27541 48 A19 -0.01546 0.01744 -0.00006 0.28156 49 A20 0.04581 0.02771 -0.00130 0.29225 50 A21 0.13294 -0.06998 -0.00436 0.29420 51 A22 0.14821 -0.06735 0.00118 0.29655 52 A23 -0.04614 -0.00084 -0.00099 0.30086 53 A24 -0.04180 0.01070 -0.00046 0.30730 54 A25 -0.07492 0.00832 0.00072 0.31145 55 A26 -0.09295 0.05675 -0.00022 0.34059 56 A27 -0.01613 0.02492 -0.00074 0.35200 57 A28 0.00838 -0.00705 0.00044 0.35627 58 A29 0.01552 -0.00158 0.00012 0.35735 59 A30 0.01964 -0.02040 0.00107 0.36368 60 A31 0.00250 0.01166 -0.00307 0.45532 61 A32 -0.03614 0.01105 0.00374 0.57516 62 A33 -0.00615 0.00485 0.00031 0.85689 63 A34 0.00430 -0.01011 0.00337 0.87198 64 A35 0.01666 0.00273 0.000001000.00000 65 A36 0.01282 -0.01122 0.000001000.00000 66 A37 -0.01166 0.00315 0.000001000.00000 67 A38 0.00373 0.00556 0.000001000.00000 68 A39 -0.00369 -0.00212 0.000001000.00000 69 A40 -0.00377 0.00314 0.000001000.00000 70 A41 0.00232 0.00190 0.000001000.00000 71 A42 0.00873 -0.06697 0.000001000.00000 72 A43 -0.07189 -0.03523 0.000001000.00000 73 A44 -0.03685 -0.01073 0.000001000.00000 74 A45 -0.07584 -0.13216 0.000001000.00000 75 A46 -0.04028 -0.00438 0.000001000.00000 76 A47 -0.10874 -0.04596 0.000001000.00000 77 A48 0.01817 -0.00351 0.000001000.00000 78 A49 0.03494 -0.01320 0.000001000.00000 79 A50 0.06818 0.02062 0.000001000.00000 80 A51 -0.09272 -0.07304 0.000001000.00000 81 A52 -0.01297 0.02185 0.000001000.00000 82 A53 0.03923 -0.00108 0.000001000.00000 83 A54 -0.00070 0.01898 0.000001000.00000 84 A55 0.01989 0.02235 0.000001000.00000 85 A56 0.02626 0.02077 0.000001000.00000 86 A57 -0.07323 -0.02019 0.000001000.00000 87 A58 -0.03366 -0.00400 0.000001000.00000 88 A59 0.00526 0.01802 0.000001000.00000 89 D1 -0.00142 -0.09440 0.000001000.00000 90 D2 0.01117 -0.11403 0.000001000.00000 91 D3 -0.17425 -0.12261 0.000001000.00000 92 D4 0.01914 0.06475 0.000001000.00000 93 D5 0.00098 0.06826 0.000001000.00000 94 D6 -0.18994 -0.09798 0.000001000.00000 95 D7 0.00345 0.08938 0.000001000.00000 96 D8 -0.01472 0.09289 0.000001000.00000 97 D9 -0.01785 0.13041 0.000001000.00000 98 D10 0.00044 0.08690 0.000001000.00000 99 D11 0.08308 -0.07072 0.000001000.00000 100 D12 0.01042 -0.07520 0.000001000.00000 101 D13 0.08365 -0.05501 0.000001000.00000 102 D14 0.06399 -0.02532 0.000001000.00000 103 D15 -0.00868 -0.02980 0.000001000.00000 104 D16 0.06455 -0.00961 0.000001000.00000 105 D17 -0.02602 -0.02868 0.000001000.00000 106 D18 0.02257 -0.02648 0.000001000.00000 107 D19 0.09063 -0.05559 0.000001000.00000 108 D20 0.01796 -0.13998 0.000001000.00000 109 D21 -0.03085 0.14998 0.000001000.00000 110 D22 0.01774 0.15218 0.000001000.00000 111 D23 0.08580 0.12307 0.000001000.00000 112 D24 0.01313 0.03868 0.000001000.00000 113 D25 -0.03838 0.02625 0.000001000.00000 114 D26 -0.01012 0.08005 0.000001000.00000 115 D27 -0.02724 -0.14958 0.000001000.00000 116 D28 0.00102 -0.09578 0.000001000.00000 117 D29 -0.03077 -0.00323 0.000001000.00000 118 D30 -0.02679 0.00449 0.000001000.00000 119 D31 -0.02501 -0.00282 0.000001000.00000 120 D32 0.01507 0.00863 0.000001000.00000 121 D33 0.01905 0.01636 0.000001000.00000 122 D34 0.02083 0.00904 0.000001000.00000 123 D35 0.06054 -0.00302 0.000001000.00000 124 D36 0.06451 0.00470 0.000001000.00000 125 D37 0.06629 -0.00262 0.000001000.00000 126 D38 0.10412 -0.23919 0.000001000.00000 127 D39 0.10809 -0.23147 0.000001000.00000 128 D40 0.10988 -0.23879 0.000001000.00000 129 D41 0.11692 0.18212 0.000001000.00000 130 D42 -0.08543 0.03406 0.000001000.00000 131 D43 -0.05925 -0.01268 0.000001000.00000 132 D44 0.18148 0.13220 0.000001000.00000 133 D45 -0.02087 -0.01586 0.000001000.00000 134 D46 0.00531 -0.06261 0.000001000.00000 135 D47 0.09134 0.13951 0.000001000.00000 136 D48 -0.11101 -0.00855 0.000001000.00000 137 D49 -0.08483 -0.05529 0.000001000.00000 138 D50 -0.06463 -0.05853 0.000001000.00000 139 D51 -0.15777 0.18377 0.000001000.00000 140 D52 0.03037 -0.01243 0.000001000.00000 141 D53 0.00291 -0.06695 0.000001000.00000 142 D54 -0.00531 0.02642 0.000001000.00000 143 D55 -0.03277 -0.02809 0.000001000.00000 144 D56 -0.00691 0.01559 0.000001000.00000 145 D57 -0.03437 -0.03892 0.000001000.00000 146 D58 -0.02310 0.11468 0.000001000.00000 147 D59 -0.05056 0.06017 0.000001000.00000 148 D60 0.00332 -0.07438 0.000001000.00000 149 D61 0.00817 -0.07360 0.000001000.00000 150 D62 0.00755 -0.05555 0.000001000.00000 151 D63 -0.01617 -0.02706 0.000001000.00000 152 D64 -0.01132 -0.02628 0.000001000.00000 153 D65 -0.01195 -0.00823 0.000001000.00000 154 D66 -0.12777 -0.01011 0.000001000.00000 155 D67 -0.12292 -0.00933 0.000001000.00000 156 D68 -0.12355 0.00872 0.000001000.00000 157 D69 -0.13014 -0.02617 0.000001000.00000 158 D70 -0.12529 -0.02539 0.000001000.00000 159 D71 -0.12592 -0.00735 0.000001000.00000 160 D72 -0.04829 -0.08490 0.000001000.00000 161 D73 0.03991 -0.07652 0.000001000.00000 162 D74 -0.02654 -0.10246 0.000001000.00000 163 D75 -0.08733 -0.06854 0.000001000.00000 164 D76 0.00087 -0.06016 0.000001000.00000 165 D77 -0.06557 -0.08609 0.000001000.00000 166 D78 0.01782 -0.07597 0.000001000.00000 167 D79 0.10602 -0.06759 0.000001000.00000 168 D80 0.03957 -0.09353 0.000001000.00000 169 D81 0.00627 -0.17035 0.000001000.00000 170 D82 0.00315 -0.07904 0.000001000.00000 171 D83 0.01635 0.03491 0.000001000.00000 172 D84 0.00775 0.03012 0.000001000.00000 173 D85 0.00600 0.03312 0.000001000.00000 174 D86 0.01275 0.05989 0.000001000.00000 175 D87 0.00415 0.05511 0.000001000.00000 176 D88 0.00240 0.05810 0.000001000.00000 177 D89 0.00684 0.05854 0.000001000.00000 178 D90 -0.00176 0.05376 0.000001000.00000 179 D91 -0.00352 0.05675 0.000001000.00000 180 D92 0.09464 0.01233 0.000001000.00000 181 D93 0.10283 -0.00346 0.000001000.00000 182 D94 0.01171 -0.04169 0.000001000.00000 183 D95 -0.11123 -0.10514 0.000001000.00000 184 D96 0.13896 0.13309 0.000001000.00000 185 D97 0.01602 0.06964 0.000001000.00000 186 D98 -0.13104 -0.09037 0.000001000.00000 187 D99 -0.14109 -0.06603 0.000001000.00000 188 D100 0.09360 0.01820 0.000001000.00000 189 D101 0.11287 0.00795 0.000001000.00000 190 D102 0.00836 -0.04706 0.000001000.00000 191 D103 -0.00116 -0.02129 0.000001000.00000 192 D104 0.02664 -0.05113 0.000001000.00000 193 D105 0.01712 -0.02536 0.000001000.00000 194 D106 -0.07905 -0.07172 0.000001000.00000 195 D107 -0.10358 -0.04339 0.000001000.00000 RFO step: Lambda0=1.968668417D-03 Lambda=-3.13597515D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02638152 RMS(Int)= 0.00074885 Iteration 2 RMS(Cart)= 0.00070042 RMS(Int)= 0.00031206 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00031206 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25832 0.00148 0.00000 0.00097 0.00097 2.25929 R2 2.27015 0.00151 0.00000 -0.00048 -0.00048 2.26968 R3 2.74654 0.00299 0.00000 0.00540 0.00533 2.75187 R4 2.67033 0.00188 0.00000 0.00058 0.00052 2.67085 R5 2.56069 0.00332 0.00000 0.01249 0.01250 2.57319 R6 2.88441 -0.00114 0.00000 -0.00465 -0.00456 2.87985 R7 2.92451 0.00003 0.00000 -0.00691 -0.00690 2.91761 R8 2.67351 0.00129 0.00000 -0.01012 -0.00993 2.66357 R9 2.03387 0.00006 0.00000 -0.00018 -0.00018 2.03370 R10 2.03849 -0.00019 0.00000 -0.00234 -0.00181 2.03669 R11 2.90958 0.00032 0.00000 0.00942 0.00948 2.91906 R12 2.86880 -0.00036 0.00000 -0.00786 -0.00766 2.86115 R13 3.74385 -0.00136 0.00000 -0.00008 0.00034 3.74419 R14 2.71577 0.00177 0.00000 0.02274 0.02288 2.73865 R15 2.03607 -0.00124 0.00000 -0.00304 -0.00303 2.03304 R16 2.94661 0.00107 0.00000 -0.01467 -0.01470 2.93191 R17 3.09846 0.00334 0.00000 0.00390 0.00391 3.10237 R18 3.91894 0.00316 0.00000 0.06506 0.06488 3.98382 R19 2.02885 -0.00001 0.00000 -0.00054 -0.00054 2.02831 R20 4.55344 0.00339 0.00000 0.09922 0.09925 4.65268 R21 4.81096 -0.00059 0.00000 0.06513 0.06466 4.87562 R22 2.04738 -0.00013 0.00000 -0.00089 -0.00089 2.04649 R23 2.04435 0.00024 0.00000 0.00097 0.00097 2.04532 R24 2.95448 0.00021 0.00000 -0.00185 -0.00179 2.95269 R25 2.04535 -0.00037 0.00000 -0.00168 -0.00168 2.04367 R26 2.04647 0.00018 0.00000 -0.00034 -0.00034 2.04613 R27 3.50268 0.00682 0.00000 -0.04982 -0.05024 3.45244 R28 2.73076 0.00160 0.00000 0.02463 0.02449 2.75525 R29 2.04650 -0.00074 0.00000 0.00560 0.00572 2.05222 A1 2.07188 0.00089 0.00000 0.00336 0.00342 2.07531 A2 2.36911 0.00050 0.00000 0.00431 0.00437 2.37348 A3 1.84198 -0.00138 0.00000 -0.00781 -0.00796 1.83402 A4 2.17227 0.00111 0.00000 -0.00753 -0.00762 2.16465 A5 2.23238 0.00078 0.00000 0.00272 0.00262 2.23499 A6 1.87853 -0.00189 0.00000 0.00488 0.00492 1.88345 A7 1.94621 0.00130 0.00000 0.00238 0.00228 1.94848 A8 1.99512 -0.00075 0.00000 0.00299 0.00275 1.99786 A9 2.09554 0.00066 0.00000 0.01254 0.01199 2.10753 A10 2.10745 -0.00030 0.00000 0.00566 0.00510 2.11255 A11 1.94130 -0.00042 0.00000 0.01504 0.01506 1.95636 A12 1.91816 0.00299 0.00000 0.01067 0.01083 1.92899 A13 1.68684 -0.00169 0.00000 -0.00208 -0.00199 1.68486 A14 0.66432 -0.00526 0.00000 -0.00179 -0.00024 0.66408 A15 1.95573 0.00016 0.00000 0.00768 0.00748 1.96322 A16 1.98868 0.00036 0.00000 -0.00757 -0.00750 1.98118 A17 1.95603 -0.00146 0.00000 -0.02369 -0.02447 1.93157 A18 2.37477 -0.00129 0.00000 -0.03513 -0.03603 2.33873 A19 2.02384 0.00028 0.00000 -0.01347 -0.01386 2.00998 A20 1.90071 0.00142 0.00000 -0.00644 -0.00638 1.89434 A21 1.88950 -0.00156 0.00000 0.01668 0.01695 1.90645 A22 2.41140 -0.00209 0.00000 0.00199 0.00202 2.41342 A23 1.98131 -0.00063 0.00000 -0.00710 -0.00703 1.97427 A24 1.88167 0.00065 0.00000 0.01113 0.01130 1.89297 A25 1.76688 -0.00035 0.00000 0.00350 0.00289 1.76978 A26 1.41965 0.00010 0.00000 0.00127 0.00102 1.42067 A27 1.99171 0.00075 0.00000 -0.00111 -0.00118 1.99053 A28 2.09969 0.00044 0.00000 0.01218 0.01172 2.11140 A29 2.14625 -0.00076 0.00000 0.00275 0.00223 2.14848 A30 1.88317 -0.00048 0.00000 0.00249 0.00255 1.88571 A31 1.90329 0.00051 0.00000 -0.00257 -0.00218 1.90111 A32 1.93199 0.00014 0.00000 -0.00769 -0.00840 1.92358 A33 1.88091 -0.00012 0.00000 -0.00077 -0.00090 1.88001 A34 1.93897 0.00020 0.00000 0.00431 0.00462 1.94359 A35 1.92412 -0.00027 0.00000 0.00426 0.00435 1.92847 A36 1.92419 0.00035 0.00000 0.00893 0.00827 1.93246 A37 1.90606 0.00025 0.00000 -0.01392 -0.01354 1.89252 A38 1.90720 -0.00049 0.00000 0.00600 0.00600 1.91321 A39 1.92835 -0.00002 0.00000 -0.00269 -0.00250 1.92585 A40 1.91653 -0.00028 0.00000 -0.00161 -0.00146 1.91508 A41 1.88087 0.00019 0.00000 0.00316 0.00307 1.88394 A42 2.27413 -0.00147 0.00000 0.00398 0.00312 2.27725 A43 1.45688 0.00204 0.00000 0.02822 0.02812 1.48500 A44 1.94087 -0.00042 0.00000 0.00804 0.00804 1.94892 A45 1.24237 -0.00232 0.00000 0.01491 0.01525 1.25762 A46 1.96629 0.00209 0.00000 0.00920 0.00895 1.97524 A47 3.39776 0.00162 0.00000 0.03626 0.03616 3.43392 A48 1.60684 0.00142 0.00000 0.00351 0.00356 1.61040 A49 0.81149 -0.00058 0.00000 0.00249 0.00243 0.81392 A50 0.99744 -0.00031 0.00000 -0.01569 -0.01582 0.98163 A51 2.09032 -0.00047 0.00000 -0.00766 -0.00825 2.08207 A52 1.80348 0.00229 0.00000 -0.01166 -0.01192 1.79156 A53 1.91494 -0.00042 0.00000 0.00637 0.00642 1.92136 A54 1.92554 -0.00221 0.00000 -0.02558 -0.02587 1.89967 A55 1.69487 0.00048 0.00000 0.03629 0.03639 1.73126 A56 3.71843 0.00186 0.00000 -0.00529 -0.00550 3.71292 A57 4.08453 -0.00131 0.00000 -0.00138 -0.00127 4.08326 A58 0.90199 0.00027 0.00000 -0.02514 -0.02512 0.87687 A59 1.16737 0.00001 0.00000 -0.03515 -0.03502 1.13236 D1 3.09007 0.00006 0.00000 0.00614 0.00621 3.09628 D2 -0.03306 -0.00013 0.00000 0.01263 0.01264 -0.02042 D3 -0.56427 0.00073 0.00000 0.03409 0.03424 -0.53003 D4 -1.58505 0.00100 0.00000 -0.01520 -0.01522 -1.60027 D5 3.09129 -0.00043 0.00000 -0.01870 -0.01877 3.07252 D6 2.55412 0.00097 0.00000 0.02587 0.02607 2.58020 D7 1.53334 0.00123 0.00000 -0.02341 -0.02338 1.50995 D8 -0.07350 -0.00019 0.00000 -0.02692 -0.02694 -0.10045 D9 -3.01909 0.00019 0.00000 -0.01091 -0.01072 -3.02981 D10 0.11881 0.00040 0.00000 0.00664 0.00667 0.12548 D11 0.83388 0.00097 0.00000 0.04654 0.04655 0.88043 D12 2.98316 -0.00035 0.00000 -0.00217 -0.00203 2.98113 D13 -1.10136 0.00095 0.00000 -0.00079 -0.00076 -1.10213 D14 -2.30385 0.00075 0.00000 0.02823 0.02827 -2.27558 D15 -0.15457 -0.00058 0.00000 -0.02048 -0.02031 -0.17488 D16 2.04409 0.00073 0.00000 -0.01910 -0.01904 2.02505 D17 3.04369 -0.00067 0.00000 0.01393 0.01421 3.05790 D18 0.86753 -0.00275 0.00000 -0.01433 -0.01476 0.85278 D19 -1.16394 -0.00128 0.00000 0.00957 0.00998 -1.15396 D20 -1.59773 -0.00085 0.00000 0.06801 0.06844 -1.52928 D21 0.33022 0.00036 0.00000 -0.03758 -0.03750 0.29272 D22 -1.84594 -0.00171 0.00000 -0.06584 -0.06647 -1.91241 D23 2.40577 -0.00024 0.00000 -0.04194 -0.04174 2.36404 D24 1.97199 0.00018 0.00000 0.01650 0.01673 1.98872 D25 0.13598 0.00086 0.00000 -0.01084 -0.01086 0.12512 D26 2.96730 0.00210 0.00000 0.03517 0.03528 3.00259 D27 2.84625 0.00007 0.00000 0.04290 0.04287 2.88912 D28 -0.60561 0.00131 0.00000 0.08891 0.08901 -0.51660 D29 -0.88327 0.00217 0.00000 0.04821 0.04888 -0.83439 D30 -3.00508 0.00181 0.00000 0.05489 0.05553 -2.94955 D31 1.22464 0.00173 0.00000 0.05565 0.05623 1.28087 D32 -3.05107 0.00039 0.00000 0.01543 0.01540 -3.03567 D33 1.11031 0.00004 0.00000 0.02211 0.02204 1.13235 D34 -0.94316 -0.00004 0.00000 0.02287 0.02274 -0.92042 D35 0.97099 0.00101 0.00000 0.03965 0.03997 1.01097 D36 -1.15081 0.00066 0.00000 0.04632 0.04662 -1.10419 D37 3.07891 0.00057 0.00000 0.04708 0.04731 3.12622 D38 -0.29349 -0.00165 0.00000 0.09093 0.09013 -0.20336 D39 -2.41530 -0.00201 0.00000 0.09761 0.09678 -2.31852 D40 1.81442 -0.00209 0.00000 0.09837 0.09748 1.91189 D41 -1.40499 0.00107 0.00000 -0.02035 -0.02048 -1.42547 D42 -0.29696 0.00280 0.00000 0.03651 0.03647 -0.26049 D43 1.21682 0.00166 0.00000 0.03275 0.03292 1.24974 D44 0.63327 -0.00023 0.00000 -0.00690 -0.00694 0.62633 D45 1.74130 0.00150 0.00000 0.04997 0.05001 1.79131 D46 -3.02811 0.00035 0.00000 0.04621 0.04646 -2.98164 D47 2.87715 -0.00099 0.00000 -0.02387 -0.02409 2.85306 D48 -2.29800 0.00074 0.00000 0.03300 0.03286 -2.26514 D49 -0.78422 -0.00040 0.00000 0.02924 0.02931 -0.75491 D50 2.65069 0.00119 0.00000 0.06243 0.06279 2.71347 D51 1.63804 0.00130 0.00000 -0.03728 -0.03632 1.60172 D52 2.95541 0.00079 0.00000 0.02050 0.02023 2.97565 D53 0.13344 -0.00075 0.00000 -0.02876 -0.02890 0.10454 D54 -1.06786 0.00143 0.00000 -0.00668 -0.00643 -1.07429 D55 2.39335 -0.00010 0.00000 -0.05594 -0.05556 2.33779 D56 0.83908 0.00095 0.00000 0.00232 0.00199 0.84107 D57 -1.98290 -0.00059 0.00000 -0.04694 -0.04714 -2.03004 D58 0.64732 0.00220 0.00000 -0.01124 -0.01132 0.63600 D59 -2.17466 0.00067 0.00000 -0.06050 -0.06045 -2.23511 D60 3.09698 -0.00151 0.00000 0.04437 0.04424 3.14121 D61 -1.14777 -0.00164 0.00000 0.04345 0.04340 -1.10438 D62 0.97194 -0.00154 0.00000 0.04218 0.04207 1.01402 D63 -0.90306 -0.00042 0.00000 0.01444 0.01443 -0.88863 D64 1.13537 -0.00055 0.00000 0.01351 0.01360 1.14897 D65 -3.02810 -0.00045 0.00000 0.01224 0.01227 -3.01583 D66 1.10844 -0.00013 0.00000 0.02645 0.02630 1.13474 D67 -3.13631 -0.00025 0.00000 0.02553 0.02546 -3.11085 D68 -1.01659 -0.00016 0.00000 0.02426 0.02414 -0.99245 D69 0.68648 0.00047 0.00000 0.04280 0.04270 0.72918 D70 2.72491 0.00034 0.00000 0.04187 0.04186 2.76677 D71 -1.43856 0.00044 0.00000 0.04060 0.04053 -1.39802 D72 1.33726 -0.00035 0.00000 -0.00850 -0.00846 1.32880 D73 -0.75152 -0.00122 0.00000 0.03554 0.03517 -0.71635 D74 -2.89374 -0.00074 0.00000 0.02177 0.02191 -2.87183 D75 -0.86476 -0.00011 0.00000 -0.00974 -0.00979 -0.87455 D76 -2.95353 -0.00098 0.00000 0.03430 0.03384 -2.91970 D77 1.18743 -0.00050 0.00000 0.02053 0.02058 1.20802 D78 -2.94900 0.00050 0.00000 -0.00797 -0.00793 -2.95692 D79 1.24541 -0.00037 0.00000 0.03607 0.03570 1.28111 D80 -0.89681 0.00011 0.00000 0.02231 0.02244 -0.87436 D81 0.35680 -0.00177 0.00000 0.03085 0.03096 0.38776 D82 2.25456 0.00004 0.00000 0.02295 0.02287 2.27743 D83 0.00929 -0.00109 0.00000 -0.06414 -0.06450 -0.05521 D84 2.11781 -0.00057 0.00000 -0.07746 -0.07768 2.04013 D85 -2.09302 -0.00052 0.00000 -0.07622 -0.07633 -2.16936 D86 -2.08261 -0.00072 0.00000 -0.06500 -0.06515 -2.14776 D87 0.02591 -0.00020 0.00000 -0.07833 -0.07833 -0.05241 D88 2.09827 -0.00015 0.00000 -0.07709 -0.07699 2.02128 D89 2.11667 -0.00053 0.00000 -0.06958 -0.06987 2.04681 D90 -2.05799 -0.00001 0.00000 -0.08291 -0.08304 -2.14104 D91 0.01436 0.00004 0.00000 -0.08167 -0.08170 -0.06734 D92 2.38435 -0.00177 0.00000 -0.02057 -0.02021 2.36414 D93 1.91277 -0.00167 0.00000 -0.01557 -0.01491 1.89786 D94 0.13801 0.00070 0.00000 0.02977 0.02979 0.16780 D95 2.39277 0.00032 0.00000 -0.00300 -0.00260 2.39018 D96 -2.58515 0.00073 0.00000 -0.01161 -0.01175 -2.59690 D97 -0.33039 0.00034 0.00000 -0.04438 -0.04414 -0.37452 D98 2.19468 0.00078 0.00000 0.01813 0.01808 2.21276 D99 1.97499 0.00183 0.00000 0.02202 0.02184 1.99683 D100 2.71213 -0.00091 0.00000 -0.01677 -0.01657 2.69555 D101 2.47489 -0.00112 0.00000 -0.01856 -0.01818 2.45671 D102 -1.60663 -0.00230 0.00000 -0.01544 -0.01509 -1.62172 D103 -1.94894 -0.00127 0.00000 -0.01305 -0.01289 -1.96184 D104 -1.84183 -0.00218 0.00000 -0.01740 -0.01691 -1.85874 D105 -2.18414 -0.00115 0.00000 -0.01502 -0.01472 -2.19886 D106 2.18484 -0.00045 0.00000 0.01298 0.01324 2.19807 D107 1.74115 0.00039 0.00000 0.01468 0.01467 1.75581 Item Value Threshold Converged? Maximum Force 0.006822 0.000450 NO RMS Force 0.001344 0.000300 NO Maximum Displacement 0.153311 0.001800 NO RMS Displacement 0.026473 0.001200 NO Predicted change in Energy=-7.512493D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.520217 0.967754 -1.388553 2 8 0 0.556915 5.469413 -1.135639 3 6 0 0.958335 4.372945 -0.854269 4 6 0 0.855091 2.048077 -1.001080 5 8 0 0.243019 3.210033 -1.360778 6 6 0 4.032390 3.905709 -1.255066 7 6 0 3.444699 4.393157 0.086852 8 6 0 3.482012 1.775551 -0.300422 9 6 0 4.114006 2.504306 -1.381979 10 1 0 4.648279 4.553943 -1.853938 11 1 0 4.386049 2.049065 -2.315145 12 1 0 3.391645 0.714728 -0.455059 13 1 0 3.476138 5.466686 0.177015 14 6 0 4.201162 2.138780 1.025492 15 1 0 3.722735 1.590644 1.827642 16 1 0 5.230209 1.808195 0.968687 17 6 0 4.134622 3.680436 1.270968 18 1 0 3.575176 3.893939 2.171525 19 1 0 5.135321 4.073659 1.398850 20 6 0 2.049444 3.845542 -0.127017 21 1 0 2.912746 3.830949 -1.737062 22 6 0 1.983491 2.391853 -0.036217 23 1 0 1.786163 1.956273 0.938822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.508907 0.000000 3 C 3.474584 1.201061 0.000000 4 C 1.195565 3.436939 2.331786 0.000000 5 O 2.259519 2.292164 1.456226 1.361674 0.000000 6 C 4.580912 3.812920 3.135085 3.689245 3.854150 7 C 4.739494 3.315434 2.658594 3.659107 3.707583 8 C 3.257114 4.785226 3.663625 2.732381 3.697725 9 C 3.908498 4.637396 3.705206 3.312666 3.934850 10 H 5.488008 4.253622 3.827243 4.625473 4.632021 11 H 4.119765 5.268043 4.391332 3.767550 4.407194 12 H 3.029939 5.577267 4.411680 2.917201 4.118339 13 H 5.606145 3.200770 2.932430 4.465947 4.232062 14 C 4.555027 5.389261 4.363591 3.912980 4.744340 15 H 4.581269 5.817929 4.751396 4.053924 4.989677 16 H 5.333568 6.298601 5.305659 4.804080 5.680108 17 C 5.243627 4.668210 3.883942 4.310699 4.721435 18 H 5.528969 4.746510 4.028987 4.568533 4.903893 19 H 6.222174 5.416047 4.755348 5.308767 5.682958 20 C 3.494521 2.425266 1.413354 2.328378 2.277984 21 H 3.747471 2.931930 2.211969 2.820327 2.766689 22 C 2.449090 3.565841 2.375896 1.523952 2.335193 23 H 2.827802 4.261055 3.121023 2.153728 3.039962 6 7 8 9 10 6 C 0.000000 7 C 1.543933 0.000000 8 C 2.398298 2.646362 0.000000 9 C 1.409502 2.484591 1.449230 0.000000 10 H 1.076185 2.289350 3.390140 2.170070 0.000000 11 H 2.167018 3.485756 2.225130 1.073337 2.560447 12 H 3.351555 3.718510 1.075837 2.140928 4.274992 13 H 2.190187 1.077767 3.721889 3.407789 2.516304 14 C 2.889891 2.556462 1.551502 2.436621 3.784712 15 H 3.867622 3.310851 2.149603 3.359991 4.815787 16 H 3.283201 3.263082 2.160531 2.693716 3.980576 17 C 2.538119 1.544700 2.554164 2.902039 3.285102 18 H 3.456980 2.147582 3.256803 3.853415 4.217999 19 H 2.878877 2.163705 3.301856 3.352456 3.323930 20 C 2.282145 1.514054 2.523328 2.763378 3.199692 21 H 1.221275 1.981341 2.571509 1.824580 1.883735 22 C 2.824065 2.481027 1.641706 2.522463 3.883278 23 H 3.695806 3.068387 2.108148 3.332463 4.768554 11 12 13 14 15 11 H 0.000000 12 H 2.495839 0.000000 13 H 4.326538 4.794555 0.000000 14 C 3.346952 2.208002 3.510062 0.000000 15 H 4.220524 2.467301 4.220081 1.082954 0.000000 16 H 3.399143 2.569638 4.133771 1.082336 1.748602 17 C 3.947758 3.510927 2.195683 1.562495 2.201538 18 H 4.918463 4.127954 2.541931 2.187655 2.333494 19 H 4.295829 4.214238 2.487226 2.180782 2.888707 20 C 3.670825 3.422150 2.180825 2.978457 3.421281 21 H 2.383257 3.403485 2.580065 3.486425 4.287443 22 C 3.329160 2.229590 3.424626 2.471707 2.672242 23 H 4.166092 2.462095 3.969807 2.423436 2.161943 16 17 18 19 20 16 H 0.000000 17 C 2.190199 0.000000 18 H 2.921691 1.081465 0.000000 19 H 2.307893 1.082763 1.750251 0.000000 20 C 3.933016 2.515868 2.759257 3.450064 0.000000 21 H 4.096736 3.250213 3.964825 3.851323 1.826950 22 C 3.448430 2.827817 3.108673 3.849925 1.458015 23 H 3.447357 2.932289 2.911129 3.988961 2.185102 21 22 23 21 H 0.000000 22 C 2.413999 0.000000 23 H 3.456003 1.085987 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.909397 2.301511 0.039878 2 8 0 -2.105525 -2.202393 -0.041523 3 6 0 -1.547801 -1.147376 -0.177286 4 6 0 -1.530257 1.184219 -0.153218 5 8 0 -2.316692 0.079967 -0.025535 6 6 0 1.156574 -0.828757 1.376290 7 6 0 1.100395 -1.357887 -0.073053 8 6 0 1.175357 1.271328 0.218221 9 6 0 1.284497 0.570923 1.482257 10 1 0 1.443633 -1.475216 2.187378 11 1 0 1.206441 1.062333 2.433296 12 1 0 1.109672 2.342551 0.292995 13 1 0 1.086033 -2.434887 -0.111087 14 6 0 2.323209 0.794766 -0.710479 15 1 0 2.233905 1.322387 -1.651983 16 1 0 3.271135 1.070695 -0.266915 17 6 0 2.244830 -0.752248 -0.915411 18 1 0 2.063697 -0.984963 -1.955892 19 1 0 3.185496 -1.206715 -0.630836 20 6 0 -0.224973 -0.722873 -0.437078 21 1 0 -0.053694 -0.665226 1.380912 22 6 0 -0.144599 0.724805 -0.590620 23 1 0 0.083202 1.114951 -1.578173 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2861203 0.8488211 0.6336289 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 826.6576672920 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.85D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\final project\Dielsalder_react_prod_ENDO_Qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 -0.005661 -0.001911 0.002130 Ang= -0.73 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.537962356 A.U. after 15 cycles NFock= 15 Conv=0.34D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000625828 -0.000466426 -0.000166529 2 8 -0.000011565 0.001789045 -0.001418214 3 6 0.000806342 0.000171070 0.004637872 4 6 -0.002727391 -0.001786049 -0.000068906 5 8 0.000603680 -0.001687855 0.001118451 6 6 0.002490632 -0.001317688 -0.000423140 7 6 -0.000373580 -0.001517626 0.003045136 8 6 0.002303912 -0.005270737 -0.003819571 9 6 -0.003514727 -0.000813140 0.002019155 10 1 -0.001511162 -0.000224011 -0.001091240 11 1 0.000761440 0.000081991 0.000580458 12 1 0.002352102 -0.002065746 -0.001355000 13 1 0.001007240 0.000484098 -0.000252289 14 6 0.002430804 0.002413597 0.000180678 15 1 -0.000311401 0.000853051 0.000563435 16 1 0.000111370 -0.000078143 0.001150064 17 6 0.001162544 0.001523646 0.000692933 18 1 -0.000163386 0.000191842 0.000140103 19 1 0.000199670 0.000255622 0.000373521 20 6 -0.004472476 -0.005714404 0.002404476 21 1 0.002915505 0.002837265 -0.004132332 22 6 -0.002503703 0.008980428 -0.003331991 23 1 -0.002181679 0.001360171 -0.000847070 ------------------------------------------------------------------- Cartesian Forces: Max 0.008980428 RMS 0.002288213 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004012709 RMS 0.000844782 Search for a saddle point. Step number 106 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 104 105 106 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02662 -0.00211 0.00949 0.01207 0.01348 Eigenvalues --- 0.01566 0.01801 0.01906 0.02017 0.02313 Eigenvalues --- 0.02588 0.02800 0.02814 0.03165 0.03641 Eigenvalues --- 0.03721 0.03897 0.03968 0.04208 0.04301 Eigenvalues --- 0.04373 0.04747 0.04896 0.05796 0.06450 Eigenvalues --- 0.06657 0.07771 0.08059 0.08421 0.09461 Eigenvalues --- 0.11041 0.11509 0.12162 0.12259 0.13814 Eigenvalues --- 0.14188 0.15506 0.16066 0.17590 0.18724 Eigenvalues --- 0.22253 0.23099 0.23626 0.24160 0.25626 Eigenvalues --- 0.26461 0.27544 0.28171 0.29254 0.29392 Eigenvalues --- 0.29653 0.30080 0.30730 0.31144 0.34063 Eigenvalues --- 0.35196 0.35630 0.35742 0.36364 0.45514 Eigenvalues --- 0.57437 0.85693 0.871981000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R27 D38 D40 D39 D41 1 0.35907 -0.21667 -0.21356 -0.20563 0.19805 A14 D81 D51 D47 D21 1 -0.17823 -0.17211 0.17093 0.15721 0.15702 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00111 -0.00179 0.00284 -0.02662 2 R2 0.00083 0.00446 0.00140 -0.00211 3 R3 -0.02670 0.01181 0.00075 0.00949 4 R4 0.01281 -0.02023 -0.00035 0.01207 5 R5 -0.02081 -0.01458 0.00064 0.01348 6 R6 0.00325 0.00897 0.00051 0.01566 7 R7 -0.00937 0.00034 0.00171 0.01801 8 R8 -0.02104 0.02761 -0.00101 0.01906 9 R9 0.00087 0.00130 0.00046 0.02017 10 R10 -0.00734 0.01019 -0.00068 0.02313 11 R11 0.00300 -0.01466 -0.00075 0.02588 12 R12 -0.01942 0.00929 -0.00091 0.02800 13 R13 -0.24707 -0.09161 -0.00168 0.02814 14 R14 -0.00447 -0.03544 -0.00182 0.03165 15 R15 0.01069 -0.01016 0.00019 0.03641 16 R16 -0.04197 0.02108 0.00185 0.03721 17 R17 -0.21668 0.03110 -0.00225 0.03897 18 R18 -0.17897 0.10121 -0.00057 0.03968 19 R19 0.00102 0.00103 -0.00158 0.04208 20 R20 -0.28307 0.05404 0.00003 0.04301 21 R21 -0.24173 -0.14026 0.00038 0.04373 22 R22 0.00186 0.00196 0.00000 0.04747 23 R23 0.00191 -0.00149 -0.00174 0.04896 24 R24 -0.05787 0.00783 0.00101 0.05796 25 R25 0.00194 -0.00207 -0.00122 0.06450 26 R26 0.00189 0.00145 -0.00176 0.06657 27 R27 -0.06358 0.35907 0.00070 0.07771 28 R28 0.08075 -0.01265 0.00081 0.08059 29 R29 -0.04252 -0.00085 0.00105 0.08421 30 A1 -0.01585 -0.01076 -0.00104 0.09461 31 A2 -0.01438 0.00045 0.00069 0.11041 32 A3 0.02986 0.01091 0.00208 0.11509 33 A4 -0.01467 0.01913 -0.00078 0.12162 34 A5 -0.00669 -0.00679 0.00010 0.12259 35 A6 0.02112 -0.01180 0.00003 0.13814 36 A7 -0.00240 -0.00656 0.00016 0.14188 37 A8 -0.02448 -0.02604 0.00148 0.15506 38 A9 0.02345 -0.00848 -0.00114 0.16066 39 A10 0.00214 -0.02771 0.00535 0.17590 40 A11 -0.02140 -0.02419 0.00092 0.18724 41 A12 0.00232 0.04256 0.00138 0.22253 42 A13 0.12407 -0.02422 0.00120 0.23099 43 A14 0.10709 -0.17823 0.00381 0.23626 44 A15 -0.02638 -0.00643 -0.00051 0.24160 45 A16 0.05147 -0.00411 -0.00026 0.25626 46 A17 -0.11288 0.01640 0.00234 0.26461 47 A18 0.05287 -0.00085 -0.00220 0.27544 48 A19 -0.01640 0.00853 0.00169 0.28171 49 A20 0.04735 0.01753 -0.00327 0.29254 50 A21 0.13388 -0.05698 0.00147 0.29392 51 A22 0.14749 -0.05386 -0.00019 0.29653 52 A23 -0.04526 -0.00526 -0.00014 0.30080 53 A24 -0.04317 0.01393 0.00024 0.30730 54 A25 -0.07683 0.02071 0.00067 0.31144 55 A26 -0.09436 0.06956 0.00000 0.34063 56 A27 -0.01602 0.02112 0.00068 0.35196 57 A28 0.00807 -0.00167 -0.00058 0.35630 58 A29 0.01426 0.00039 -0.00147 0.35742 59 A30 0.01967 -0.02167 -0.00024 0.36364 60 A31 0.00272 0.01118 0.00129 0.45514 61 A32 -0.03616 0.00571 -0.00088 0.57437 62 A33 -0.00621 0.00600 0.00115 0.85693 63 A34 0.00437 -0.00641 0.00146 0.87198 64 A35 0.01640 0.00501 0.000001000.00000 65 A36 0.01274 -0.00792 0.000001000.00000 66 A37 -0.01124 -0.00329 0.000001000.00000 67 A38 0.00342 0.00922 0.000001000.00000 68 A39 -0.00264 -0.00326 0.000001000.00000 69 A40 -0.00484 0.00173 0.000001000.00000 70 A41 0.00229 0.00386 0.000001000.00000 71 A42 0.01337 -0.06822 0.000001000.00000 72 A43 -0.07254 -0.03898 0.000001000.00000 73 A44 -0.03652 -0.00594 0.000001000.00000 74 A45 -0.07733 -0.13651 0.000001000.00000 75 A46 -0.03953 -0.00471 0.000001000.00000 76 A47 -0.10907 -0.04491 0.000001000.00000 77 A48 0.01223 -0.01149 0.000001000.00000 78 A49 0.03616 -0.01746 0.000001000.00000 79 A50 0.06734 0.01376 0.000001000.00000 80 A51 -0.09523 -0.08468 0.000001000.00000 81 A52 -0.01391 0.01077 0.000001000.00000 82 A53 0.04098 -0.00020 0.000001000.00000 83 A54 -0.00290 0.01762 0.000001000.00000 84 A55 0.02206 0.04753 0.000001000.00000 85 A56 0.02707 0.01058 0.000001000.00000 86 A57 -0.07136 -0.01091 0.000001000.00000 87 A58 -0.03424 -0.02774 0.000001000.00000 88 A59 0.00415 -0.00406 0.000001000.00000 89 D1 -0.00189 -0.10542 0.000001000.00000 90 D2 0.01076 -0.12517 0.000001000.00000 91 D3 -0.17703 -0.13577 0.000001000.00000 92 D4 0.01514 0.06077 0.000001000.00000 93 D5 0.00291 0.07226 0.000001000.00000 94 D6 -0.19278 -0.11109 0.000001000.00000 95 D7 -0.00061 0.08545 0.000001000.00000 96 D8 -0.01284 0.09694 0.000001000.00000 97 D9 -0.01742 0.14165 0.000001000.00000 98 D10 0.00037 0.10214 0.000001000.00000 99 D11 0.08206 -0.06350 0.000001000.00000 100 D12 0.01139 -0.08223 0.000001000.00000 101 D13 0.08275 -0.07132 0.000001000.00000 102 D14 0.06326 -0.02165 0.000001000.00000 103 D15 -0.00741 -0.04038 0.000001000.00000 104 D16 0.06395 -0.02947 0.000001000.00000 105 D17 -0.02665 -0.02097 0.000001000.00000 106 D18 0.02275 -0.02718 0.000001000.00000 107 D19 0.08942 -0.04688 0.000001000.00000 108 D20 0.01632 -0.10638 0.000001000.00000 109 D21 -0.02957 0.15702 0.000001000.00000 110 D22 0.01983 0.15081 0.000001000.00000 111 D23 0.08650 0.13110 0.000001000.00000 112 D24 0.01341 0.07161 0.000001000.00000 113 D25 -0.03800 0.02419 0.000001000.00000 114 D26 -0.01112 0.10268 0.000001000.00000 115 D27 -0.03005 -0.14980 0.000001000.00000 116 D28 -0.00318 -0.07131 0.000001000.00000 117 D29 -0.03085 0.01127 0.000001000.00000 118 D30 -0.02823 0.02232 0.000001000.00000 119 D31 -0.02642 0.01439 0.000001000.00000 120 D32 0.01588 0.01482 0.000001000.00000 121 D33 0.01850 0.02587 0.000001000.00000 122 D34 0.02031 0.01794 0.000001000.00000 123 D35 0.06055 0.01204 0.000001000.00000 124 D36 0.06317 0.02308 0.000001000.00000 125 D37 0.06498 0.01515 0.000001000.00000 126 D38 0.10149 -0.21667 0.000001000.00000 127 D39 0.10411 -0.20563 0.000001000.00000 128 D40 0.10592 -0.21356 0.000001000.00000 129 D41 0.12099 0.19805 0.000001000.00000 130 D42 -0.07991 0.04291 0.000001000.00000 131 D43 -0.06020 -0.01300 0.000001000.00000 132 D44 0.18309 0.15550 0.000001000.00000 133 D45 -0.01781 0.00036 0.000001000.00000 134 D46 0.00190 -0.05555 0.000001000.00000 135 D47 0.09422 0.15721 0.000001000.00000 136 D48 -0.10668 0.00207 0.000001000.00000 137 D49 -0.08697 -0.05384 0.000001000.00000 138 D50 -0.06789 -0.03173 0.000001000.00000 139 D51 -0.15575 0.17093 0.000001000.00000 140 D52 0.02943 -0.00188 0.000001000.00000 141 D53 0.00311 -0.08200 0.000001000.00000 142 D54 -0.00448 0.01275 0.000001000.00000 143 D55 -0.03080 -0.06737 0.000001000.00000 144 D56 -0.00617 0.01802 0.000001000.00000 145 D57 -0.03249 -0.06210 0.000001000.00000 146 D58 -0.02478 0.11677 0.000001000.00000 147 D59 -0.05109 0.03665 0.000001000.00000 148 D60 0.00188 -0.04573 0.000001000.00000 149 D61 0.00677 -0.04449 0.000001000.00000 150 D62 0.00614 -0.02756 0.000001000.00000 151 D63 -0.01637 -0.02400 0.000001000.00000 152 D64 -0.01148 -0.02276 0.000001000.00000 153 D65 -0.01211 -0.00584 0.000001000.00000 154 D66 -0.13043 0.00188 0.000001000.00000 155 D67 -0.12554 0.00312 0.000001000.00000 156 D68 -0.12617 0.02005 0.000001000.00000 157 D69 -0.13071 -0.01418 0.000001000.00000 158 D70 -0.12582 -0.01294 0.000001000.00000 159 D71 -0.12645 0.00399 0.000001000.00000 160 D72 -0.04650 -0.09756 0.000001000.00000 161 D73 0.03828 -0.06919 0.000001000.00000 162 D74 -0.02671 -0.10531 0.000001000.00000 163 D75 -0.08635 -0.07952 0.000001000.00000 164 D76 -0.00157 -0.05115 0.000001000.00000 165 D77 -0.06656 -0.08727 0.000001000.00000 166 D78 0.02118 -0.08966 0.000001000.00000 167 D79 0.10596 -0.06129 0.000001000.00000 168 D80 0.04097 -0.09741 0.000001000.00000 169 D81 0.00904 -0.17211 0.000001000.00000 170 D82 0.00526 -0.07820 0.000001000.00000 171 D83 0.01769 0.00618 0.000001000.00000 172 D84 0.01017 -0.00519 0.000001000.00000 173 D85 0.00836 -0.00136 0.000001000.00000 174 D86 0.01413 0.03375 0.000001000.00000 175 D87 0.00661 0.02239 0.000001000.00000 176 D88 0.00480 0.02621 0.000001000.00000 177 D89 0.00820 0.02708 0.000001000.00000 178 D90 0.00068 0.01572 0.000001000.00000 179 D91 -0.00113 0.01954 0.000001000.00000 180 D92 0.09005 0.00501 0.000001000.00000 181 D93 0.09882 -0.00822 0.000001000.00000 182 D94 0.00914 -0.03849 0.000001000.00000 183 D95 -0.11389 -0.12305 0.000001000.00000 184 D96 0.14134 0.14956 0.000001000.00000 185 D97 0.01831 0.06500 0.000001000.00000 186 D98 -0.13306 -0.10095 0.000001000.00000 187 D99 -0.14266 -0.07572 0.000001000.00000 188 D100 0.09177 0.01026 0.000001000.00000 189 D101 0.11011 0.00316 0.000001000.00000 190 D102 0.00566 -0.05711 0.000001000.00000 191 D103 -0.00400 -0.03348 0.000001000.00000 192 D104 0.02336 -0.05952 0.000001000.00000 193 D105 0.01370 -0.03589 0.000001000.00000 194 D106 -0.07904 -0.07144 0.000001000.00000 195 D107 -0.10427 -0.04659 0.000001000.00000 RFO step: Lambda0=2.996528885D-04 Lambda=-3.20303440D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.891 Iteration 1 RMS(Cart)= 0.03588616 RMS(Int)= 0.00138193 Iteration 2 RMS(Cart)= 0.00129621 RMS(Int)= 0.00052031 Iteration 3 RMS(Cart)= 0.00000135 RMS(Int)= 0.00052031 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00052031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25929 0.00030 0.00000 0.00332 0.00332 2.26261 R2 2.26968 0.00197 0.00000 0.00516 0.00516 2.27484 R3 2.75187 0.00124 0.00000 0.02877 0.02862 2.78049 R4 2.67085 -0.00141 0.00000 -0.01794 -0.01792 2.65293 R5 2.57319 -0.00137 0.00000 -0.00665 -0.00678 2.56641 R6 2.87985 0.00066 0.00000 -0.00404 -0.00393 2.87592 R7 2.91761 0.00189 0.00000 0.01511 0.01514 2.93275 R8 2.66357 0.00067 0.00000 -0.01332 -0.01341 2.65016 R9 2.03370 -0.00039 0.00000 -0.00233 -0.00233 2.03136 R10 2.03669 0.00024 0.00000 0.01605 0.01625 2.05294 R11 2.91906 -0.00051 0.00000 -0.00312 -0.00343 2.91563 R12 2.86115 0.00260 0.00000 0.04240 0.04250 2.90365 R13 3.74419 0.00077 0.00000 0.01945 0.01923 3.76342 R14 2.73865 -0.00259 0.00000 0.01494 0.01479 2.75344 R15 2.03304 0.00083 0.00000 0.01232 0.01285 2.04588 R16 2.93191 0.00401 0.00000 0.03123 0.03133 2.96324 R17 3.10237 0.00303 0.00000 -0.05177 -0.05150 3.05088 R18 3.98382 0.00095 0.00000 0.02541 0.02531 4.00913 R19 2.02831 -0.00035 0.00000 -0.00103 -0.00103 2.02729 R20 4.65268 0.00232 0.00000 0.18040 0.17961 4.83229 R21 4.87562 0.00030 0.00000 0.04700 0.04670 4.92232 R22 2.04649 0.00012 0.00000 0.00157 0.00157 2.04805 R23 2.04532 0.00007 0.00000 0.00078 0.00078 2.04610 R24 2.95269 -0.00062 0.00000 0.00573 0.00543 2.95812 R25 2.04367 0.00024 0.00000 0.00334 0.00334 2.04701 R26 2.04613 0.00032 0.00000 0.00061 0.00061 2.04674 R27 3.45244 0.00312 0.00000 0.04061 0.04126 3.49370 R28 2.75525 -0.00266 0.00000 -0.00322 -0.00253 2.75272 R29 2.05222 -0.00167 0.00000 -0.01080 -0.00976 2.04246 A1 2.07531 0.00008 0.00000 -0.00888 -0.00891 2.06640 A2 2.37348 0.00005 0.00000 0.01492 0.01487 2.38835 A3 1.83402 -0.00013 0.00000 -0.00664 -0.00678 1.82724 A4 2.16465 0.00132 0.00000 0.01499 0.01493 2.17959 A5 2.23499 0.00007 0.00000 0.00099 0.00093 2.23592 A6 1.88345 -0.00139 0.00000 -0.01604 -0.01594 1.86751 A7 1.94848 0.00036 0.00000 0.00737 0.00711 1.95559 A8 1.99786 -0.00080 0.00000 0.00802 0.00779 2.00565 A9 2.10753 0.00080 0.00000 0.02034 0.01895 2.12648 A10 2.11255 0.00007 0.00000 -0.00005 -0.00165 2.11090 A11 1.95636 0.00015 0.00000 0.00648 0.00586 1.96222 A12 1.92899 0.00068 0.00000 -0.00317 -0.00339 1.92560 A13 1.68486 -0.00038 0.00000 0.01268 0.01313 1.69799 A14 0.66408 -0.00082 0.00000 0.01288 0.01333 0.67741 A15 1.96322 -0.00089 0.00000 -0.03041 -0.03015 1.93307 A16 1.98118 0.00017 0.00000 0.02171 0.02166 2.00284 A17 1.93157 0.00041 0.00000 -0.00075 -0.00120 1.93036 A18 2.33873 0.00105 0.00000 0.01553 0.01549 2.35423 A19 2.00998 0.00010 0.00000 -0.02057 -0.02210 1.98788 A20 1.89434 -0.00038 0.00000 -0.04210 -0.04272 1.85162 A21 1.90645 -0.00037 0.00000 -0.00337 -0.00286 1.90359 A22 2.41342 -0.00091 0.00000 -0.02722 -0.02829 2.38513 A23 1.97427 0.00047 0.00000 -0.00894 -0.01090 1.96337 A24 1.89297 0.00044 0.00000 0.06662 0.06734 1.96030 A25 1.76978 -0.00033 0.00000 0.01424 0.01332 1.78310 A26 1.42067 0.00033 0.00000 0.01013 0.00985 1.43051 A27 1.99053 0.00089 0.00000 0.00202 0.00165 1.99218 A28 2.11140 -0.00027 0.00000 0.00516 0.00378 2.11519 A29 2.14848 -0.00051 0.00000 0.01278 0.01143 2.15992 A30 1.88571 0.00017 0.00000 0.00023 0.00055 1.88626 A31 1.90111 0.00043 0.00000 0.00199 0.00210 1.90320 A32 1.92358 0.00053 0.00000 0.00377 0.00304 1.92662 A33 1.88001 -0.00002 0.00000 -0.00077 -0.00089 1.87912 A34 1.94359 -0.00087 0.00000 -0.00858 -0.00858 1.93501 A35 1.92847 -0.00021 0.00000 0.00337 0.00378 1.93225 A36 1.93246 -0.00049 0.00000 -0.00306 -0.00432 1.92814 A37 1.89252 -0.00013 0.00000 -0.02114 -0.02099 1.87153 A38 1.91321 0.00038 0.00000 0.02205 0.02235 1.93556 A39 1.92585 0.00021 0.00000 -0.00699 -0.00708 1.91877 A40 1.91508 0.00022 0.00000 0.01534 0.01564 1.93072 A41 1.88394 -0.00017 0.00000 -0.00647 -0.00643 1.87751 A42 2.27725 -0.00035 0.00000 0.04321 0.04337 2.32062 A43 1.48500 0.00067 0.00000 0.02342 0.02412 1.50912 A44 1.94892 -0.00014 0.00000 0.00000 -0.00028 1.94864 A45 1.25762 -0.00105 0.00000 -0.01147 -0.01158 1.24604 A46 1.97524 0.00044 0.00000 -0.04633 -0.04589 1.92935 A47 3.43392 0.00053 0.00000 0.02343 0.02384 3.45776 A48 1.61040 0.00062 0.00000 -0.00566 -0.00565 1.60475 A49 0.81392 0.00039 0.00000 0.00626 0.00618 0.82010 A50 0.98163 0.00057 0.00000 0.01098 0.01096 0.99259 A51 2.08207 0.00005 0.00000 -0.01316 -0.01440 2.06767 A52 1.79156 0.00139 0.00000 0.01647 0.01621 1.80777 A53 1.92136 -0.00068 0.00000 -0.03135 -0.03016 1.89120 A54 1.89967 0.00015 0.00000 0.05493 0.05494 1.95461 A55 1.73126 -0.00038 0.00000 0.04874 0.04918 1.78045 A56 3.71292 0.00071 0.00000 -0.01489 -0.01395 3.69897 A57 4.08326 0.00032 0.00000 0.10734 0.10764 4.19090 A58 0.87687 0.00096 0.00000 -0.03721 -0.03735 0.83951 A59 1.13236 0.00091 0.00000 -0.05084 -0.05150 1.08086 D1 3.09628 -0.00011 0.00000 -0.05978 -0.05953 3.03675 D2 -0.02042 -0.00007 0.00000 -0.04025 -0.04055 -0.06097 D3 -0.53003 0.00038 0.00000 0.04048 0.04081 -0.48922 D4 -1.60027 0.00099 0.00000 0.05741 0.05735 -1.54292 D5 3.07252 0.00037 0.00000 0.06307 0.06299 3.13551 D6 2.58020 0.00033 0.00000 0.01522 0.01573 2.59593 D7 1.50995 0.00094 0.00000 0.03216 0.03227 1.54223 D8 -0.10045 0.00031 0.00000 0.03782 0.03792 -0.06253 D9 -3.02981 -0.00019 0.00000 0.02141 0.02145 -3.00836 D10 0.12548 -0.00038 0.00000 0.02622 0.02608 0.15156 D11 0.88043 -0.00111 0.00000 -0.07439 -0.07406 0.80637 D12 2.98113 0.00020 0.00000 0.00153 0.00153 2.98266 D13 -1.10213 -0.00012 0.00000 -0.10581 -0.10611 -1.20823 D14 -2.27558 -0.00090 0.00000 -0.07931 -0.07875 -2.35433 D15 -0.17488 0.00041 0.00000 -0.00339 -0.00316 -0.17804 D16 2.02505 0.00009 0.00000 -0.11073 -0.11080 1.91425 D17 3.05790 -0.00003 0.00000 -0.02676 -0.02689 3.03101 D18 0.85278 0.00051 0.00000 0.01097 0.01091 0.86369 D19 -1.15396 0.00002 0.00000 0.00684 0.00714 -1.14682 D20 -1.52928 -0.00106 0.00000 -0.01145 -0.01112 -1.54040 D21 0.29272 -0.00022 0.00000 -0.10462 -0.10505 0.18766 D22 -1.91241 0.00032 0.00000 -0.06690 -0.06725 -1.97966 D23 2.36404 -0.00017 0.00000 -0.07102 -0.07102 2.29302 D24 1.98872 -0.00124 0.00000 -0.08931 -0.08928 1.89944 D25 0.12512 0.00035 0.00000 -0.00823 -0.00756 0.11757 D26 3.00259 0.00067 0.00000 0.07238 0.07272 3.07531 D27 2.88912 0.00071 0.00000 0.07472 0.07470 2.96382 D28 -0.51660 0.00103 0.00000 0.15533 0.15499 -0.36162 D29 -0.83439 0.00018 0.00000 0.04452 0.04408 -0.79030 D30 -2.94955 0.00031 0.00000 0.06866 0.06845 -2.88110 D31 1.28087 0.00038 0.00000 0.07622 0.07602 1.35689 D32 -3.03567 0.00014 0.00000 0.06170 0.06136 -2.97431 D33 1.13235 0.00027 0.00000 0.08584 0.08572 1.21807 D34 -0.92042 0.00034 0.00000 0.09340 0.09330 -0.82712 D35 1.01097 0.00028 0.00000 0.05751 0.05727 1.06824 D36 -1.10419 0.00041 0.00000 0.08165 0.08163 -1.02256 D37 3.12622 0.00048 0.00000 0.08921 0.08921 -3.06775 D38 -0.20336 -0.00105 0.00000 0.05026 0.05017 -0.15318 D39 -2.31852 -0.00092 0.00000 0.07440 0.07454 -2.24399 D40 1.91189 -0.00085 0.00000 0.08195 0.08211 1.99401 D41 -1.42547 -0.00049 0.00000 -0.00777 -0.00791 -1.43338 D42 -0.26049 -0.00035 0.00000 -0.01600 -0.01624 -0.27672 D43 1.24974 -0.00061 0.00000 -0.02069 -0.02078 1.22897 D44 0.62633 -0.00047 0.00000 0.01438 0.01460 0.64093 D45 1.79131 -0.00033 0.00000 0.00615 0.00627 1.79758 D46 -2.98164 -0.00059 0.00000 0.00146 0.00173 -2.97992 D47 2.85306 -0.00120 0.00000 -0.00997 -0.00996 2.84310 D48 -2.26514 -0.00106 0.00000 -0.01820 -0.01829 -2.28344 D49 -0.75491 -0.00131 0.00000 -0.02289 -0.02283 -0.77774 D50 2.71347 -0.00110 0.00000 -0.01922 -0.01900 2.69447 D51 1.60172 0.00070 0.00000 -0.00420 -0.00457 1.59714 D52 2.97565 0.00037 0.00000 0.05528 0.05477 3.03042 D53 0.10454 -0.00001 0.00000 -0.02591 -0.02649 0.07805 D54 -1.07429 0.00076 0.00000 -0.00925 -0.00930 -1.08359 D55 2.33779 0.00038 0.00000 -0.09045 -0.09056 2.24723 D56 0.84107 0.00001 0.00000 -0.01498 -0.01573 0.82535 D57 -2.03004 -0.00037 0.00000 -0.09618 -0.09699 -2.12703 D58 0.63600 0.00038 0.00000 -0.05638 -0.05504 0.58096 D59 -2.23511 0.00001 0.00000 -0.13757 -0.13630 -2.37141 D60 3.14121 -0.00079 0.00000 0.05302 0.05293 -3.08904 D61 -1.10438 -0.00049 0.00000 0.05331 0.05330 -1.05107 D62 1.01402 -0.00015 0.00000 0.06111 0.06126 1.07528 D63 -0.88863 -0.00061 0.00000 -0.01610 -0.01608 -0.90471 D64 1.14897 -0.00031 0.00000 -0.01581 -0.01571 1.13326 D65 -3.01583 0.00003 0.00000 -0.00801 -0.00775 -3.02358 D66 1.13474 -0.00008 0.00000 0.06613 0.06616 1.20091 D67 -3.11085 0.00021 0.00000 0.06642 0.06654 -3.04431 D68 -0.99245 0.00056 0.00000 0.07422 0.07450 -0.91796 D69 0.72918 0.00012 0.00000 0.08487 0.08502 0.81420 D70 2.76677 0.00042 0.00000 0.08515 0.08540 2.85217 D71 -1.39802 0.00076 0.00000 0.09296 0.09336 -1.30467 D72 1.32880 0.00116 0.00000 0.07890 0.07921 1.40801 D73 -0.71635 -0.00084 0.00000 0.02160 0.02187 -0.69448 D74 -2.87183 0.00006 0.00000 0.06888 0.07001 -2.80182 D75 -0.87455 0.00098 0.00000 0.06182 0.06174 -0.81280 D76 -2.91970 -0.00101 0.00000 0.00452 0.00441 -2.91529 D77 1.20802 -0.00012 0.00000 0.05180 0.05254 1.26056 D78 -2.95692 0.00043 0.00000 0.03701 0.03637 -2.92055 D79 1.28111 -0.00156 0.00000 -0.02030 -0.02097 1.26015 D80 -0.87436 -0.00067 0.00000 0.02698 0.02717 -0.84719 D81 0.38776 -0.00028 0.00000 0.08975 0.08904 0.47680 D82 2.27743 -0.00068 0.00000 0.03159 0.03129 2.30872 D83 -0.05521 0.00006 0.00000 -0.07508 -0.07488 -0.13009 D84 2.04013 -0.00029 0.00000 -0.10803 -0.10811 1.93202 D85 -2.16936 -0.00024 0.00000 -0.11076 -0.11074 -2.28010 D86 -2.14776 0.00006 0.00000 -0.07230 -0.07201 -2.21977 D87 -0.05241 -0.00029 0.00000 -0.10525 -0.10524 -0.15766 D88 2.02128 -0.00024 0.00000 -0.10798 -0.10787 1.91341 D89 2.04681 0.00080 0.00000 -0.06797 -0.06780 1.97901 D90 -2.14104 0.00045 0.00000 -0.10092 -0.10103 -2.24206 D91 -0.06734 0.00050 0.00000 -0.10365 -0.10365 -0.17099 D92 2.36414 -0.00030 0.00000 0.04175 0.04160 2.40574 D93 1.89786 -0.00013 0.00000 0.05178 0.05152 1.94939 D94 0.16780 -0.00038 0.00000 -0.02052 -0.02113 0.14667 D95 2.39018 0.00059 0.00000 0.00353 0.00421 2.39439 D96 -2.59690 -0.00019 0.00000 -0.02495 -0.02648 -2.62337 D97 -0.37452 0.00078 0.00000 -0.00090 -0.00114 -0.37566 D98 2.21276 0.00067 0.00000 -0.00586 -0.00634 2.20642 D99 1.99683 0.00088 0.00000 0.00563 0.00542 2.00225 D100 2.69555 0.00046 0.00000 0.01664 0.01600 2.71155 D101 2.45671 0.00025 0.00000 0.03050 0.02978 2.48649 D102 -1.62172 -0.00002 0.00000 -0.01903 -0.01824 -1.63995 D103 -1.96184 0.00035 0.00000 0.00864 0.00957 -1.95227 D104 -1.85874 -0.00017 0.00000 -0.01457 -0.01409 -1.87283 D105 -2.19886 0.00020 0.00000 0.01311 0.01371 -2.18515 D106 2.19807 -0.00048 0.00000 -0.00214 -0.00351 2.19456 D107 1.75581 -0.00014 0.00000 0.00328 0.00233 1.75814 Item Value Threshold Converged? Maximum Force 0.004013 0.000450 NO RMS Force 0.000845 0.000300 NO Maximum Displacement 0.207219 0.001800 NO RMS Displacement 0.036113 0.001200 NO Predicted change in Energy=-1.996175D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.534568 0.947089 -1.353541 2 8 0 0.517244 5.465291 -1.168164 3 6 0 0.930349 4.381985 -0.844266 4 6 0 0.849910 2.040062 -0.979984 5 8 0 0.204059 3.189051 -1.307236 6 6 0 4.064098 3.888047 -1.249949 7 6 0 3.460814 4.393201 0.087736 8 6 0 3.447235 1.765585 -0.314013 9 6 0 4.112998 2.493169 -1.386580 10 1 0 4.652867 4.526484 -1.883407 11 1 0 4.454696 2.035505 -2.294696 12 1 0 3.391940 0.696803 -0.477563 13 1 0 3.542435 5.470826 0.198438 14 6 0 4.216434 2.132024 1.002394 15 1 0 3.779819 1.564592 1.816011 16 1 0 5.250018 1.824525 0.904923 17 6 0 4.120149 3.669525 1.280241 18 1 0 3.498186 3.849714 2.148623 19 1 0 5.099879 4.081623 1.488526 20 6 0 2.031325 3.875778 -0.135421 21 1 0 2.922871 3.862983 -1.754985 22 6 0 1.995361 2.421848 -0.053552 23 1 0 1.762612 2.065929 0.940093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.522037 0.000000 3 C 3.494926 1.203794 0.000000 4 C 1.197320 3.446487 2.347230 0.000000 5 O 2.266666 2.301889 1.471370 1.358085 0.000000 6 C 4.595383 3.882597 3.198270 3.717383 3.923236 7 C 4.745090 3.375095 2.696665 3.673433 3.741975 8 C 3.199092 4.796066 3.668982 2.695358 3.678443 9 C 3.898284 4.670189 3.740452 3.319393 3.971191 10 H 5.482081 4.300733 3.867535 4.632596 4.681089 11 H 4.175862 5.341913 4.475570 3.837052 4.513719 12 H 2.999093 5.610641 4.446849 2.918680 4.130647 13 H 5.649788 3.319549 3.015924 4.517578 4.314893 14 C 4.528868 5.431942 4.389855 3.907911 4.748774 15 H 4.578103 5.896198 4.809808 4.077748 5.017928 16 H 5.301511 6.320760 5.315994 4.791689 5.676026 17 C 5.215828 4.711729 3.898198 4.296304 4.718225 18 H 5.428943 4.743120 3.979256 4.480669 4.819825 19 H 6.224526 5.474768 4.787182 5.322007 5.708066 20 C 3.507323 2.426016 1.403871 2.340701 2.276762 21 H 3.790460 2.949371 2.251425 2.867200 2.836654 22 C 2.449245 3.562266 2.366773 1.521872 2.317129 23 H 2.832076 4.189434 3.039854 2.126121 2.956515 6 7 8 9 10 6 C 0.000000 7 C 1.551945 0.000000 8 C 2.400279 2.658186 0.000000 9 C 1.402406 2.491801 1.457058 0.000000 10 H 1.074951 2.307414 3.396927 2.161635 0.000000 11 H 2.162399 3.496070 2.238513 1.072794 2.532470 12 H 3.351479 3.740008 1.082636 2.138496 4.269987 13 H 2.207974 1.086368 3.741722 3.421150 2.541441 14 C 2.860047 2.553523 1.568079 2.418330 3.775150 15 H 3.857378 3.330124 2.165181 3.351097 4.818788 16 H 3.210607 3.235296 2.176994 2.644027 3.928353 17 C 2.540228 1.542886 2.572829 2.914756 3.320669 18 H 3.445580 2.131674 3.226572 3.836127 4.248362 19 H 2.934205 2.178492 3.368147 3.429775 3.430401 20 C 2.318294 1.536543 2.547472 2.794704 3.217352 21 H 1.248234 1.991515 2.598161 1.851625 1.857312 22 C 2.803708 2.460437 1.614454 2.503286 3.852299 23 H 3.662408 3.004430 2.121543 3.334705 4.730757 11 12 13 14 15 11 H 0.000000 12 H 2.494703 0.000000 13 H 4.341586 4.823995 0.000000 14 C 3.307096 2.220343 3.499746 0.000000 15 H 4.192270 2.482738 4.234568 1.083783 0.000000 16 H 3.303726 2.575942 4.087845 1.082751 1.749037 17 C 3.944885 3.529481 2.179160 1.565368 2.198549 18 H 4.893807 4.104752 2.536373 2.186362 2.326313 19 H 4.349209 4.270781 2.453537 2.194934 2.860988 20 C 3.731192 3.474797 2.222407 3.018278 3.493837 21 H 2.444882 3.446234 2.604780 3.503236 4.332317 22 C 3.349674 2.259646 3.428295 2.476325 2.722947 23 H 4.208575 2.557140 3.912946 2.455503 2.255591 16 17 18 19 20 16 H 0.000000 17 C 2.195790 0.000000 18 H 2.952473 1.083233 0.000000 19 H 2.336156 1.083088 1.747837 0.000000 20 C 3.956000 2.531763 2.714631 3.477873 0.000000 21 H 4.079955 3.268562 3.945798 3.912483 1.848785 22 C 3.445034 2.801861 3.024378 3.843292 1.456678 23 H 3.495927 2.871446 2.766704 3.937150 2.122379 21 22 23 21 H 0.000000 22 C 2.414958 0.000000 23 H 3.440792 1.080824 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.853083 2.334813 0.041401 2 8 0 -2.172118 -2.175812 0.005357 3 6 0 -1.579903 -1.142880 -0.171994 4 6 0 -1.511965 1.203269 -0.150487 5 8 0 -2.325764 0.120123 -0.056049 6 6 0 1.202357 -0.828544 1.373696 7 6 0 1.105185 -1.373380 -0.076216 8 6 0 1.158676 1.269057 0.207717 9 6 0 1.311296 0.565968 1.474758 10 1 0 1.455868 -1.464313 2.202580 11 1 0 1.324067 1.054499 2.429777 12 1 0 1.134422 2.347085 0.304501 13 1 0 1.133204 -2.458733 -0.113869 14 6 0 2.332285 0.775159 -0.707474 15 1 0 2.280961 1.319537 -1.643211 16 1 0 3.275483 1.020669 -0.235825 17 6 0 2.220778 -0.766868 -0.952625 18 1 0 1.957197 -0.958539 -1.985670 19 1 0 3.169554 -1.253089 -0.761592 20 6 0 -0.255779 -0.752343 -0.427004 21 1 0 -0.038715 -0.699561 1.408234 22 6 0 -0.138411 0.693304 -0.562048 23 1 0 0.048570 1.003004 -1.580529 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2811441 0.8431613 0.6297052 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.8402148347 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.71D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\final project\Dielsalder_react_prod_ENDO_Qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999969 0.001919 -0.004042 0.006427 Ang= 0.90 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.536089998 A.U. after 16 cycles NFock= 16 Conv=0.35D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000486252 0.002066347 -0.000367437 2 8 -0.000334702 -0.001856680 0.002090079 3 6 -0.001175660 0.003222950 -0.002794240 4 6 -0.001259168 0.001750326 0.000885412 5 8 -0.000538375 0.000758897 -0.000421636 6 6 -0.009405082 0.003998258 -0.004774853 7 6 -0.002481313 0.007018738 -0.001539889 8 6 0.009135680 -0.000230650 0.002421565 9 6 -0.003134466 0.003650707 0.001418233 10 1 0.003685745 0.000615595 0.002268390 11 1 -0.001279712 -0.000399891 -0.000308780 12 1 -0.003250336 0.003653402 0.001083501 13 1 -0.002094258 -0.005285543 -0.003990278 14 6 0.000822254 0.000720056 0.000722217 15 1 -0.000620592 0.000414430 -0.000545163 16 1 0.000093239 0.000097187 0.000838272 17 6 -0.004585873 -0.003433998 0.002075467 18 1 0.001109895 -0.000522164 0.000237782 19 1 0.000231525 -0.000670556 -0.002187541 20 6 0.017982221 -0.001805986 -0.005617125 21 1 0.005380943 -0.001514550 0.002687132 22 6 -0.008784311 -0.005812648 0.002697242 23 1 0.000016094 -0.006434226 0.003121650 ------------------------------------------------------------------- Cartesian Forces: Max 0.017982221 RMS 0.003893164 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006485100 RMS 0.001501916 Search for a saddle point. Step number 107 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 106 107 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02619 0.00068 0.00967 0.01233 0.01354 Eigenvalues --- 0.01617 0.01825 0.01916 0.02057 0.02332 Eigenvalues --- 0.02691 0.02788 0.02814 0.03193 0.03663 Eigenvalues --- 0.03736 0.03942 0.04022 0.04269 0.04368 Eigenvalues --- 0.04674 0.04813 0.04989 0.05801 0.06425 Eigenvalues --- 0.06657 0.07774 0.08062 0.08428 0.09462 Eigenvalues --- 0.11465 0.11687 0.12160 0.12532 0.13886 Eigenvalues --- 0.14122 0.15627 0.16281 0.17763 0.18803 Eigenvalues --- 0.22018 0.23019 0.23504 0.24056 0.25606 Eigenvalues --- 0.26524 0.27486 0.28145 0.29220 0.29337 Eigenvalues --- 0.29652 0.30074 0.30727 0.31141 0.34065 Eigenvalues --- 0.35155 0.35633 0.35729 0.36338 0.45538 Eigenvalues --- 0.57443 0.85690 0.872191000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R27 D38 D40 D41 D39 1 0.36476 -0.21439 -0.20743 0.20402 -0.20056 D51 A14 D81 D44 D47 1 0.17491 -0.17375 -0.16542 0.16517 0.16413 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00092 -0.00114 0.00190 -0.02619 2 R2 0.00062 0.00532 0.00037 0.00068 3 R3 -0.02479 0.01568 -0.00012 0.00967 4 R4 0.01333 -0.02329 -0.00163 0.01233 5 R5 -0.01862 -0.01401 -0.00025 0.01354 6 R6 0.00186 0.00754 -0.00132 0.01617 7 R7 -0.00848 0.00143 0.00008 0.01825 8 R8 -0.02223 0.02562 -0.00125 0.01916 9 R9 0.00084 0.00098 0.00229 0.02057 10 R10 -0.00511 0.01438 0.00075 0.02332 11 R11 0.00178 -0.01515 -0.00308 0.02691 12 R12 -0.02451 0.01815 0.00029 0.02788 13 R13 -0.24458 -0.08853 0.00063 0.02814 14 R14 -0.00795 -0.03230 0.00033 0.03193 15 R15 0.01172 -0.00831 -0.00201 0.03663 16 R16 -0.04030 0.02499 -0.00061 0.03736 17 R17 -0.21672 0.02210 -0.00030 0.03942 18 R18 -0.17735 0.10066 -0.00144 0.04022 19 R19 0.00095 0.00091 -0.00015 0.04269 20 R20 -0.28128 0.07377 0.00055 0.04368 21 R21 -0.23888 -0.13564 0.00489 0.04674 22 R22 0.00164 0.00214 0.00459 0.04813 23 R23 0.00170 -0.00134 0.00694 0.04989 24 R24 -0.05556 0.01091 -0.00080 0.05801 25 R25 0.00166 -0.00160 -0.00037 0.06425 26 R26 0.00168 0.00155 0.00132 0.06657 27 R27 -0.05714 0.36476 -0.00051 0.07774 28 R28 0.07727 -0.01390 -0.00022 0.08062 29 R29 -0.04404 -0.00533 0.00059 0.08428 30 A1 -0.01578 -0.01102 -0.00143 0.09462 31 A2 -0.01480 0.00329 -0.00227 0.11465 32 A3 0.02986 0.00855 -0.00031 0.11687 33 A4 -0.01266 0.02162 -0.00079 0.12160 34 A5 -0.00497 -0.00534 -0.00015 0.12532 35 A6 0.01728 -0.01561 0.00341 0.13886 36 A7 -0.00116 -0.00715 -0.00046 0.14122 37 A8 -0.02164 -0.02104 -0.00452 0.15627 38 A9 0.01955 -0.00106 -0.00843 0.16281 39 A10 0.00297 -0.02378 -0.00703 0.17763 40 A11 -0.02461 -0.02112 0.00626 0.18803 41 A12 0.00238 0.04060 0.00058 0.22018 42 A13 0.12049 -0.02287 -0.00485 0.23019 43 A14 0.10238 -0.17375 -0.00082 0.23504 44 A15 -0.02448 -0.01090 0.00342 0.24056 45 A16 0.04923 -0.00117 -0.00106 0.25606 46 A17 -0.11076 0.01743 -0.00581 0.26524 47 A18 0.05122 0.00186 0.00378 0.27486 48 A19 -0.02009 0.00720 0.00121 0.28145 49 A20 0.04912 0.01454 0.00166 0.29220 50 A21 0.13338 -0.05551 -0.00242 0.29337 51 A22 0.14458 -0.05103 0.00070 0.29652 52 A23 -0.03835 -0.00796 -0.00013 0.30074 53 A24 -0.04523 0.02244 -0.00070 0.30727 54 A25 -0.07544 0.01849 -0.00046 0.31141 55 A26 -0.09191 0.06810 -0.00103 0.34065 56 A27 -0.01912 0.01768 -0.00028 0.35155 57 A28 0.00920 -0.00338 0.00117 0.35633 58 A29 0.01361 0.00076 -0.00046 0.35729 59 A30 0.02015 -0.02114 0.00053 0.36338 60 A31 0.00127 0.00982 -0.00210 0.45538 61 A32 -0.03492 0.00663 0.00084 0.57443 62 A33 -0.00595 0.00602 -0.00003 0.85690 63 A34 0.00347 -0.00800 -0.00250 0.87219 64 A35 0.01683 0.00627 0.000001000.00000 65 A36 0.01085 -0.00948 0.000001000.00000 66 A37 -0.01124 -0.00619 0.000001000.00000 67 A38 0.00443 0.01284 0.000001000.00000 68 A39 -0.00083 -0.00385 0.000001000.00000 69 A40 -0.00587 0.00367 0.000001000.00000 70 A41 0.00223 0.00293 0.000001000.00000 71 A42 0.01117 -0.06007 0.000001000.00000 72 A43 -0.06941 -0.03364 0.000001000.00000 73 A44 -0.03825 -0.00738 0.000001000.00000 74 A45 -0.07592 -0.13543 0.000001000.00000 75 A46 -0.03725 -0.01444 0.000001000.00000 76 A47 -0.10766 -0.04102 0.000001000.00000 77 A48 0.01022 -0.01782 0.000001000.00000 78 A49 0.03322 -0.01696 0.000001000.00000 79 A50 0.06410 0.01559 0.000001000.00000 80 A51 -0.09669 -0.08693 0.000001000.00000 81 A52 -0.00951 0.01391 0.000001000.00000 82 A53 0.04394 -0.00358 0.000001000.00000 83 A54 -0.00389 0.02855 0.000001000.00000 84 A55 0.02629 0.05595 0.000001000.00000 85 A56 0.03442 0.01034 0.000001000.00000 86 A57 -0.07072 0.00657 0.000001000.00000 87 A58 -0.03610 -0.03318 0.000001000.00000 88 A59 0.00293 -0.01140 0.000001000.00000 89 D1 -0.00216 -0.11539 0.000001000.00000 90 D2 0.01127 -0.13061 0.000001000.00000 91 D3 -0.18508 -0.13875 0.000001000.00000 92 D4 0.01176 0.06454 0.000001000.00000 93 D5 0.00154 0.08235 0.000001000.00000 94 D6 -0.20194 -0.11970 0.000001000.00000 95 D7 -0.00510 0.08359 0.000001000.00000 96 D8 -0.01532 0.10141 0.000001000.00000 97 D9 -0.01826 0.14062 0.000001000.00000 98 D10 0.00072 0.10376 0.000001000.00000 99 D11 0.08817 -0.06963 0.000001000.00000 100 D12 0.01047 -0.07861 0.000001000.00000 101 D13 0.08119 -0.08519 0.000001000.00000 102 D14 0.06829 -0.03083 0.000001000.00000 103 D15 -0.00941 -0.03982 0.000001000.00000 104 D16 0.06131 -0.04640 0.000001000.00000 105 D17 -0.02303 -0.02330 0.000001000.00000 106 D18 0.02502 -0.02418 0.000001000.00000 107 D19 0.09087 -0.04564 0.000001000.00000 108 D20 0.02032 -0.11103 0.000001000.00000 109 D21 -0.02624 0.14683 0.000001000.00000 110 D22 0.02181 0.14596 0.000001000.00000 111 D23 0.08767 0.12449 0.000001000.00000 112 D24 0.01712 0.05911 0.000001000.00000 113 D25 -0.03888 0.02171 0.000001000.00000 114 D26 -0.01644 0.10799 0.000001000.00000 115 D27 -0.03255 -0.14253 0.000001000.00000 116 D28 -0.01012 -0.05625 0.000001000.00000 117 D29 -0.03069 0.01484 0.000001000.00000 118 D30 -0.02905 0.02867 0.000001000.00000 119 D31 -0.02752 0.02180 0.000001000.00000 120 D32 0.01692 0.02051 0.000001000.00000 121 D33 0.01856 0.03434 0.000001000.00000 122 D34 0.02009 0.02747 0.000001000.00000 123 D35 0.05738 0.01693 0.000001000.00000 124 D36 0.05903 0.03077 0.000001000.00000 125 D37 0.06055 0.02389 0.000001000.00000 126 D38 0.09744 -0.21439 0.000001000.00000 127 D39 0.09908 -0.20056 0.000001000.00000 128 D40 0.10060 -0.20743 0.000001000.00000 129 D41 0.12842 0.20402 0.000001000.00000 130 D42 -0.07785 0.04001 0.000001000.00000 131 D43 -0.05708 -0.01371 0.000001000.00000 132 D44 0.19120 0.16517 0.000001000.00000 133 D45 -0.01507 0.00115 0.000001000.00000 134 D46 0.00570 -0.05257 0.000001000.00000 135 D47 0.10365 0.16413 0.000001000.00000 136 D48 -0.10262 0.00011 0.000001000.00000 137 D49 -0.08185 -0.05361 0.000001000.00000 138 D50 -0.06301 -0.03743 0.000001000.00000 139 D51 -0.15078 0.17491 0.000001000.00000 140 D52 0.02342 0.00682 0.000001000.00000 141 D53 0.00099 -0.08155 0.000001000.00000 142 D54 -0.00247 0.01203 0.000001000.00000 143 D55 -0.02491 -0.07634 0.000001000.00000 144 D56 -0.00858 0.01621 0.000001000.00000 145 D57 -0.03102 -0.07215 0.000001000.00000 146 D58 -0.03118 0.11074 0.000001000.00000 147 D59 -0.05361 0.02237 0.000001000.00000 148 D60 0.00043 -0.03924 0.000001000.00000 149 D61 0.00516 -0.03844 0.000001000.00000 150 D62 0.00465 -0.02003 0.000001000.00000 151 D63 -0.01473 -0.02498 0.000001000.00000 152 D64 -0.01000 -0.02419 0.000001000.00000 153 D65 -0.01051 -0.00577 0.000001000.00000 154 D66 -0.13353 0.00905 0.000001000.00000 155 D67 -0.12881 0.00984 0.000001000.00000 156 D68 -0.12931 0.02825 0.000001000.00000 157 D69 -0.13071 -0.00570 0.000001000.00000 158 D70 -0.12599 -0.00490 0.000001000.00000 159 D71 -0.12649 0.01351 0.000001000.00000 160 D72 -0.05055 -0.09052 0.000001000.00000 161 D73 0.04213 -0.06605 0.000001000.00000 162 D74 -0.02817 -0.10087 0.000001000.00000 163 D75 -0.09424 -0.07350 0.000001000.00000 164 D76 -0.00156 -0.04904 0.000001000.00000 165 D77 -0.07186 -0.08386 0.000001000.00000 166 D78 0.01948 -0.08636 0.000001000.00000 167 D79 0.11215 -0.06189 0.000001000.00000 168 D80 0.04186 -0.09672 0.000001000.00000 169 D81 0.01416 -0.16542 0.000001000.00000 170 D82 0.00851 -0.07901 0.000001000.00000 171 D83 0.02145 0.00023 0.000001000.00000 172 D84 0.01375 -0.01555 0.000001000.00000 173 D85 0.01234 -0.01207 0.000001000.00000 174 D86 0.01677 0.02750 0.000001000.00000 175 D87 0.00906 0.01172 0.000001000.00000 176 D88 0.00766 0.01520 0.000001000.00000 177 D89 0.01101 0.02108 0.000001000.00000 178 D90 0.00330 0.00529 0.000001000.00000 179 D91 0.00190 0.00877 0.000001000.00000 180 D92 0.08764 0.01275 0.000001000.00000 181 D93 0.09501 0.00064 0.000001000.00000 182 D94 0.01293 -0.04237 0.000001000.00000 183 D95 -0.11730 -0.12312 0.000001000.00000 184 D96 0.14204 0.14154 0.000001000.00000 185 D97 0.01182 0.06079 0.000001000.00000 186 D98 -0.13227 -0.09983 0.000001000.00000 187 D99 -0.14181 -0.07580 0.000001000.00000 188 D100 0.08947 0.01511 0.000001000.00000 189 D101 0.10788 0.01082 0.000001000.00000 190 D102 0.00135 -0.05798 0.000001000.00000 191 D103 -0.00830 -0.03267 0.000001000.00000 192 D104 0.01890 -0.05903 0.000001000.00000 193 D105 0.00925 -0.03371 0.000001000.00000 194 D106 -0.07603 -0.07177 0.000001000.00000 195 D107 -0.10303 -0.04875 0.000001000.00000 RFO step: Lambda0=1.374702486D-04 Lambda=-4.43115014D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02136972 RMS(Int)= 0.00052207 Iteration 2 RMS(Cart)= 0.00048186 RMS(Int)= 0.00031416 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00031416 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26261 -0.00190 0.00000 -0.00310 -0.00310 2.25950 R2 2.27484 -0.00212 0.00000 -0.00399 -0.00399 2.27085 R3 2.78049 -0.00046 0.00000 -0.01796 -0.01776 2.76273 R4 2.65293 0.00240 0.00000 0.01394 0.01403 2.66696 R5 2.56641 0.00026 0.00000 0.00094 0.00098 2.56739 R6 2.87592 0.00000 0.00000 0.00475 0.00456 2.88048 R7 2.93275 -0.00440 0.00000 -0.01323 -0.01342 2.91933 R8 2.65016 -0.00116 0.00000 -0.00164 -0.00220 2.64797 R9 2.03136 0.00105 0.00000 0.00122 0.00122 2.03259 R10 2.05294 -0.00373 0.00000 -0.01639 -0.01629 2.03665 R11 2.91563 0.00176 0.00000 0.00346 0.00353 2.91916 R12 2.90365 -0.00649 0.00000 -0.03927 -0.03896 2.86468 R13 3.76342 -0.00150 0.00000 -0.01938 -0.01938 3.74404 R14 2.75344 0.00056 0.00000 -0.00656 -0.00686 2.74658 R15 2.04588 -0.00230 0.00000 -0.00936 -0.00930 2.03659 R16 2.96324 -0.00044 0.00000 -0.01165 -0.01165 2.95159 R17 3.05088 -0.00047 0.00000 0.06326 0.06360 3.11448 R18 4.00913 0.00156 0.00000 0.00914 0.00866 4.01779 R19 2.02729 0.00002 0.00000 0.00047 0.00047 2.02776 R20 4.83229 -0.00198 0.00000 -0.04890 -0.04902 4.78328 R21 4.92232 -0.00350 0.00000 -0.03253 -0.03273 4.88959 R22 2.04805 -0.00038 0.00000 -0.00066 -0.00066 2.04739 R23 2.04610 -0.00001 0.00000 -0.00098 -0.00098 2.04512 R24 2.95812 -0.00129 0.00000 -0.00570 -0.00559 2.95253 R25 2.04701 -0.00053 0.00000 -0.00210 -0.00210 2.04491 R26 2.04674 -0.00047 0.00000 -0.00063 -0.00063 2.04611 R27 3.49370 0.00142 0.00000 -0.06279 -0.06254 3.43115 R28 2.75272 0.00242 0.00000 0.00375 0.00419 2.75691 R29 2.04246 0.00451 0.00000 0.01612 0.01663 2.05909 A1 2.06640 -0.00051 0.00000 0.00665 0.00650 2.07290 A2 2.38835 -0.00031 0.00000 -0.01074 -0.01089 2.37746 A3 1.82724 0.00088 0.00000 0.00504 0.00516 1.83240 A4 2.17959 -0.00096 0.00000 -0.01018 -0.01009 2.16950 A5 2.23592 0.00046 0.00000 -0.00092 -0.00083 2.23509 A6 1.86751 0.00051 0.00000 0.01141 0.01109 1.87860 A7 1.95559 -0.00013 0.00000 -0.00561 -0.00546 1.95014 A8 2.00565 -0.00173 0.00000 -0.01030 -0.01035 1.99530 A9 2.12648 -0.00037 0.00000 -0.00709 -0.00734 2.11914 A10 2.11090 0.00159 0.00000 0.00783 0.00755 2.11845 A11 1.96222 -0.00116 0.00000 -0.00682 -0.00724 1.95498 A12 1.92560 0.00221 0.00000 0.01363 0.01365 1.93925 A13 1.69799 -0.00113 0.00000 -0.01349 -0.01333 1.68466 A14 0.67741 -0.00335 0.00000 -0.00470 -0.00431 0.67310 A15 1.93307 0.00094 0.00000 0.01921 0.01922 1.95229 A16 2.00284 0.00101 0.00000 -0.00318 -0.00300 1.99984 A17 1.93036 -0.00206 0.00000 -0.01300 -0.01326 1.91710 A18 2.35423 -0.00154 0.00000 -0.01013 -0.01023 2.34400 A19 1.98788 0.00085 0.00000 0.00709 0.00638 1.99426 A20 1.85162 0.00069 0.00000 0.01214 0.01217 1.86378 A21 1.90359 -0.00180 0.00000 -0.00349 -0.00346 1.90013 A22 2.38513 -0.00054 0.00000 0.00755 0.00746 2.39259 A23 1.96337 0.00035 0.00000 0.01903 0.01888 1.98226 A24 1.96030 -0.00087 0.00000 -0.03103 -0.03065 1.92965 A25 1.78310 0.00079 0.00000 -0.00284 -0.00315 1.77995 A26 1.43051 0.00013 0.00000 -0.00543 -0.00542 1.42509 A27 1.99218 0.00261 0.00000 0.01458 0.01451 2.00669 A28 2.11519 -0.00075 0.00000 -0.00299 -0.00299 2.11219 A29 2.15992 -0.00183 0.00000 -0.01216 -0.01212 2.14779 A30 1.88626 -0.00038 0.00000 -0.00208 -0.00191 1.88436 A31 1.90320 0.00133 0.00000 0.00572 0.00571 1.90892 A32 1.92662 -0.00125 0.00000 -0.00212 -0.00239 1.92423 A33 1.87912 -0.00016 0.00000 0.00069 0.00064 1.87976 A34 1.93501 0.00126 0.00000 0.00433 0.00430 1.93931 A35 1.93225 -0.00076 0.00000 -0.00631 -0.00611 1.92614 A36 1.92814 0.00117 0.00000 0.00530 0.00511 1.93325 A37 1.87153 0.00101 0.00000 0.00959 0.00953 1.88105 A38 1.93556 -0.00152 0.00000 -0.01218 -0.01205 1.92352 A39 1.91877 -0.00046 0.00000 0.00113 0.00107 1.91983 A40 1.93072 -0.00069 0.00000 -0.00735 -0.00730 1.92342 A41 1.87751 0.00052 0.00000 0.00407 0.00409 1.88160 A42 2.32062 -0.00139 0.00000 -0.02814 -0.02861 2.29202 A43 1.50912 0.00014 0.00000 -0.00065 -0.00006 1.50906 A44 1.94864 -0.00174 0.00000 -0.00065 -0.00117 1.94746 A45 1.24604 0.00024 0.00000 0.01649 0.01666 1.26270 A46 1.92935 0.00388 0.00000 0.04828 0.04836 1.97770 A47 3.45776 -0.00159 0.00000 -0.00130 -0.00124 3.45652 A48 1.60475 0.00171 0.00000 0.02648 0.02629 1.63104 A49 0.82010 -0.00188 0.00000 -0.00303 -0.00309 0.81701 A50 0.99259 -0.00151 0.00000 -0.00487 -0.00479 0.98780 A51 2.06767 0.00181 0.00000 0.04044 0.04000 2.10767 A52 1.80777 0.00021 0.00000 -0.01230 -0.01179 1.79598 A53 1.89120 0.00031 0.00000 0.01671 0.01742 1.90862 A54 1.95461 -0.00404 0.00000 -0.05605 -0.05558 1.89902 A55 1.78045 -0.00069 0.00000 -0.03715 -0.03705 1.74340 A56 3.69897 0.00052 0.00000 0.00441 0.00563 3.70461 A57 4.19090 -0.00347 0.00000 -0.06733 -0.06658 4.12431 A58 0.83951 -0.00044 0.00000 0.02938 0.02944 0.86895 A59 1.08086 -0.00063 0.00000 0.02596 0.02588 1.10674 D1 3.03675 0.00115 0.00000 0.02227 0.02235 3.05910 D2 -0.06097 0.00010 0.00000 0.00518 0.00506 -0.05591 D3 -0.48922 0.00080 0.00000 0.03233 0.03197 -0.45725 D4 -1.54292 -0.00055 0.00000 -0.00847 -0.00835 -1.55127 D5 3.13551 -0.00226 0.00000 -0.03495 -0.03464 3.10087 D6 2.59593 0.00216 0.00000 0.05517 0.05473 2.65066 D7 1.54223 0.00081 0.00000 0.01438 0.01441 1.55664 D8 -0.06253 -0.00091 0.00000 -0.01210 -0.01188 -0.07441 D9 -3.00836 0.00180 0.00000 0.02118 0.02104 -2.98732 D10 0.15156 0.00083 0.00000 0.00425 0.00422 0.15578 D11 0.80637 0.00158 0.00000 0.02909 0.02941 0.83578 D12 2.98266 -0.00236 0.00000 -0.02798 -0.02783 2.95483 D13 -1.20823 0.00110 0.00000 0.03935 0.03875 -1.16948 D14 -2.35433 0.00257 0.00000 0.04663 0.04693 -2.30740 D15 -0.17804 -0.00138 0.00000 -0.01045 -0.01031 -0.18835 D16 1.91425 0.00209 0.00000 0.05689 0.05627 1.97052 D17 3.03101 -0.00034 0.00000 0.01387 0.01393 3.04494 D18 0.86369 -0.00238 0.00000 -0.01645 -0.01635 0.84734 D19 -1.14682 -0.00026 0.00000 0.00005 0.00051 -1.14631 D20 -1.54040 0.00082 0.00000 0.01750 0.01789 -1.52251 D21 0.18766 0.00126 0.00000 0.04708 0.04687 0.23453 D22 -1.97966 -0.00078 0.00000 0.01677 0.01659 -1.96307 D23 2.29302 0.00134 0.00000 0.03326 0.03344 2.32646 D24 1.89944 0.00242 0.00000 0.05071 0.05082 1.95026 D25 0.11757 0.00032 0.00000 0.00066 0.00081 0.11838 D26 3.07531 0.00034 0.00000 -0.00379 -0.00385 3.07146 D27 2.96382 -0.00162 0.00000 -0.03498 -0.03488 2.92894 D28 -0.36162 -0.00160 0.00000 -0.03943 -0.03955 -0.40116 D29 -0.79030 0.00151 0.00000 0.00890 0.00891 -0.78139 D30 -2.88110 0.00079 0.00000 -0.00132 -0.00125 -2.88235 D31 1.35689 0.00040 0.00000 -0.00522 -0.00513 1.35176 D32 -2.97431 0.00073 0.00000 -0.00601 -0.00617 -2.98048 D33 1.21807 0.00000 0.00000 -0.01623 -0.01633 1.20174 D34 -0.82712 -0.00039 0.00000 -0.02013 -0.02021 -0.84733 D35 1.06824 0.00026 0.00000 -0.00663 -0.00669 1.06154 D36 -1.02256 -0.00046 0.00000 -0.01685 -0.01685 -1.03941 D37 -3.06775 -0.00085 0.00000 -0.02075 -0.02073 -3.08849 D38 -0.15318 -0.00010 0.00000 0.02475 0.02467 -0.12852 D39 -2.24399 -0.00082 0.00000 0.01453 0.01451 -2.22948 D40 1.99401 -0.00121 0.00000 0.01063 0.01063 2.00464 D41 -1.43338 0.00059 0.00000 -0.02853 -0.02807 -1.46144 D42 -0.27672 0.00218 0.00000 0.01153 0.01135 -0.26537 D43 1.22897 0.00251 0.00000 0.02857 0.02908 1.25805 D44 0.64093 -0.00104 0.00000 -0.04584 -0.04550 0.59543 D45 1.79758 0.00054 0.00000 -0.00578 -0.00608 1.79150 D46 -2.97992 0.00088 0.00000 0.01127 0.01165 -2.96826 D47 2.84310 -0.00069 0.00000 -0.03320 -0.03296 2.81014 D48 -2.28344 0.00090 0.00000 0.00686 0.00646 -2.27698 D49 -0.77774 0.00124 0.00000 0.02390 0.02419 -0.75355 D50 2.69447 0.00160 0.00000 0.01584 0.01590 2.71038 D51 1.59714 -0.00069 0.00000 -0.02754 -0.02773 1.56941 D52 3.03042 -0.00109 0.00000 -0.02852 -0.02885 3.00157 D53 0.07805 -0.00125 0.00000 -0.02515 -0.02526 0.05279 D54 -1.08359 0.00041 0.00000 0.00922 0.00903 -1.07455 D55 2.24723 0.00024 0.00000 0.01259 0.01263 2.25985 D56 0.82535 0.00087 0.00000 0.01017 0.00963 0.83498 D57 -2.12703 0.00071 0.00000 0.01354 0.01323 -2.11380 D58 0.58096 0.00115 0.00000 0.01722 0.01721 0.59817 D59 -2.37141 0.00099 0.00000 0.02059 0.02080 -2.35062 D60 -3.08904 -0.00147 0.00000 -0.01515 -0.01517 -3.10422 D61 -1.05107 -0.00115 0.00000 -0.01239 -0.01238 -1.06345 D62 1.07528 -0.00202 0.00000 -0.01785 -0.01778 1.05749 D63 -0.90471 0.00031 0.00000 0.01466 0.01471 -0.89000 D64 1.13326 0.00063 0.00000 0.01742 0.01750 1.15076 D65 -3.02358 -0.00024 0.00000 0.01196 0.01210 -3.01148 D66 1.20091 -0.00007 0.00000 -0.01457 -0.01450 1.18641 D67 -3.04431 0.00025 0.00000 -0.01181 -0.01170 -3.05601 D68 -0.91796 -0.00062 0.00000 -0.01727 -0.01711 -0.93507 D69 0.81420 -0.00101 0.00000 -0.02276 -0.02273 0.79147 D70 2.85217 -0.00069 0.00000 -0.02000 -0.01994 2.83223 D71 -1.30467 -0.00156 0.00000 -0.02546 -0.02534 -1.33001 D72 1.40801 -0.00175 0.00000 -0.03320 -0.03344 1.37457 D73 -0.69448 0.00003 0.00000 0.00054 0.00080 -0.69368 D74 -2.80182 -0.00089 0.00000 -0.01761 -0.01784 -2.81966 D75 -0.81280 -0.00082 0.00000 -0.01665 -0.01697 -0.82977 D76 -2.91529 0.00097 0.00000 0.01709 0.01727 -2.89802 D77 1.26056 0.00005 0.00000 -0.00106 -0.00137 1.25919 D78 -2.92055 -0.00128 0.00000 -0.02219 -0.02253 -2.94308 D79 1.26015 0.00051 0.00000 0.01155 0.01171 1.27185 D80 -0.84719 -0.00041 0.00000 -0.00660 -0.00693 -0.85413 D81 0.47680 -0.00127 0.00000 -0.02098 -0.02152 0.45527 D82 2.30872 -0.00019 0.00000 -0.00793 -0.00836 2.30036 D83 -0.13009 -0.00148 0.00000 -0.00059 -0.00043 -0.13052 D84 1.93202 0.00019 0.00000 0.01514 0.01517 1.94719 D85 -2.28010 0.00012 0.00000 0.01632 0.01637 -2.26373 D86 -2.21977 -0.00101 0.00000 0.00059 0.00075 -2.21902 D87 -0.15766 0.00066 0.00000 0.01632 0.01634 -0.14132 D88 1.91341 0.00059 0.00000 0.01750 0.01754 1.93096 D89 1.97901 -0.00114 0.00000 0.00103 0.00115 1.98016 D90 -2.24206 0.00054 0.00000 0.01676 0.01675 -2.22532 D91 -0.17099 0.00046 0.00000 0.01794 0.01795 -0.15305 D92 2.40574 -0.00179 0.00000 -0.03971 -0.03986 2.36588 D93 1.94939 -0.00144 0.00000 -0.04197 -0.04213 1.90726 D94 0.14667 0.00132 0.00000 0.01294 0.01260 0.15928 D95 2.39439 0.00117 0.00000 0.01923 0.02020 2.41459 D96 -2.62337 0.00011 0.00000 -0.01976 -0.02172 -2.64510 D97 -0.37566 -0.00004 0.00000 -0.01348 -0.01413 -0.38979 D98 2.20642 0.00080 0.00000 0.02792 0.02840 2.23482 D99 2.00225 0.00105 0.00000 0.02102 0.02128 2.02353 D100 2.71155 -0.00283 0.00000 -0.03481 -0.03517 2.67639 D101 2.48649 -0.00252 0.00000 -0.04241 -0.04277 2.44372 D102 -1.63995 -0.00129 0.00000 0.00476 0.00511 -1.63484 D103 -1.95227 -0.00168 0.00000 -0.00876 -0.00863 -1.96089 D104 -1.87283 -0.00061 0.00000 0.00424 0.00450 -1.86833 D105 -2.18515 -0.00100 0.00000 -0.00928 -0.00924 -2.19438 D106 2.19456 0.00188 0.00000 0.03468 0.03421 2.22877 D107 1.75814 0.00188 0.00000 0.03277 0.03241 1.79055 Item Value Threshold Converged? Maximum Force 0.006485 0.000450 NO RMS Force 0.001502 0.000300 NO Maximum Displacement 0.123834 0.001800 NO RMS Displacement 0.021352 0.001200 NO Predicted change in Energy=-2.329309D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.472726 0.973342 -1.355332 2 8 0 0.566193 5.476647 -1.155950 3 6 0 0.955675 4.380751 -0.853705 4 6 0 0.814730 2.052511 -0.970528 5 8 0 0.195235 3.215347 -1.301954 6 6 0 4.055354 3.897673 -1.259233 7 6 0 3.455705 4.391044 0.076262 8 6 0 3.477337 1.761839 -0.310633 9 6 0 4.120609 2.503382 -1.382441 10 1 0 4.653463 4.543162 -1.877715 11 1 0 4.458960 2.043782 -2.291125 12 1 0 3.414091 0.699847 -0.482810 13 1 0 3.510616 5.463116 0.172126 14 6 0 4.223843 2.137379 1.008941 15 1 0 3.783439 1.564972 1.816546 16 1 0 5.263276 1.846985 0.928480 17 6 0 4.107453 3.672019 1.278132 18 1 0 3.485865 3.849425 2.145967 19 1 0 5.085077 4.091517 1.479704 20 6 0 2.058459 3.849024 -0.151646 21 1 0 2.923039 3.831511 -1.748179 22 6 0 1.978870 2.395964 -0.048434 23 1 0 1.779853 2.000399 0.947157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.508685 0.000000 3 C 3.477830 1.201680 0.000000 4 C 1.195677 3.438147 2.335426 0.000000 5 O 2.259743 2.296171 1.461971 1.358604 0.000000 6 C 4.625599 3.831196 3.163199 3.740270 3.920193 7 C 4.756923 3.323576 2.667414 3.679574 3.729934 8 C 3.277317 4.794696 3.675923 2.758519 3.723922 9 C 3.955857 4.639555 3.717645 3.361814 3.990230 10 H 5.522233 4.254187 3.840392 4.664998 4.687258 11 H 4.232212 5.312891 4.449787 3.876141 4.531046 12 H 3.080215 5.601915 4.441895 2.970564 4.166506 13 H 5.632048 3.230107 2.958305 4.495074 4.268153 14 C 4.584282 5.405170 4.379851 3.943039 4.767802 15 H 4.622948 5.872614 4.801572 4.101062 5.032294 16 H 5.378514 6.291413 5.305807 4.841285 5.703709 17 C 5.237292 4.660682 3.870496 4.303639 4.708593 18 H 5.441503 4.698402 3.960076 4.480670 4.808166 19 H 6.247737 5.411614 4.751885 5.328888 5.693492 20 C 3.497564 2.425828 1.411295 2.333429 2.279553 21 H 3.785168 2.934609 2.229859 2.866104 2.831906 22 C 2.449551 3.565509 2.373767 1.524283 2.328960 23 H 2.839873 4.240322 3.096522 2.147486 3.007593 6 7 8 9 10 6 C 0.000000 7 C 1.544843 0.000000 8 C 2.407433 2.657608 0.000000 9 C 1.401244 2.476526 1.453430 0.000000 10 H 1.075598 2.296909 3.402173 2.165625 0.000000 11 H 2.159771 3.481476 2.228323 1.073042 2.540795 12 H 3.352633 3.733528 1.077716 2.135707 4.272338 13 H 2.190009 1.077749 3.732776 3.398352 2.520766 14 C 2.876045 2.557134 1.561915 2.421430 3.782215 15 H 3.869864 3.335068 2.158088 3.350793 4.824325 16 H 3.232721 3.235093 2.175369 2.660245 3.939032 17 C 2.547912 1.544754 2.563203 2.905948 3.319094 18 H 3.452830 2.139612 3.223814 3.829412 4.246713 19 H 2.932521 2.171225 3.349259 3.412366 3.415045 20 C 2.284011 1.515924 2.528801 2.752829 3.192990 21 H 1.235144 1.981261 2.580180 1.825339 1.875525 22 C 2.834246 2.485345 1.648110 2.525502 3.887181 23 H 3.694011 3.046658 2.126123 3.340533 4.764786 11 12 13 14 15 11 H 0.000000 12 H 2.483529 0.000000 13 H 4.319583 4.809053 0.000000 14 C 3.309754 2.224302 3.502781 0.000000 15 H 4.190291 2.484330 4.239584 1.083434 0.000000 16 H 3.324380 2.593675 4.089045 1.082231 1.748745 17 C 3.938820 3.523560 2.188034 1.562412 2.198754 18 H 4.888256 4.103104 2.549639 2.183699 2.327186 19 H 4.336402 4.259939 2.463731 2.186777 2.862019 20 C 3.687638 3.444521 2.195195 2.994257 3.473647 21 H 2.418640 3.413153 2.587460 3.487676 4.311003 22 C 3.362223 2.263925 3.435450 2.494957 2.724916 23 H 4.203090 2.531201 3.947990 2.448606 2.227059 16 17 18 19 20 16 H 0.000000 17 C 2.188363 0.000000 18 H 2.941298 1.082120 0.000000 19 H 2.318087 1.082755 1.749284 0.000000 20 C 3.930100 2.504790 2.704905 3.446813 0.000000 21 H 4.071800 3.253741 3.934649 3.893743 1.815688 22 C 3.470312 2.814065 3.032982 3.854689 1.458894 23 H 3.486850 2.884715 2.786848 3.947263 2.168503 21 22 23 21 H 0.000000 22 C 2.416895 0.000000 23 H 3.453214 1.089625 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.933036 2.298483 0.056372 2 8 0 -2.102574 -2.206478 -0.013062 3 6 0 -1.549095 -1.150911 -0.166274 4 6 0 -1.552222 1.184472 -0.152448 5 8 0 -2.334206 0.077549 -0.057431 6 6 0 1.201101 -0.841483 1.365555 7 6 0 1.109322 -1.355476 -0.088380 8 6 0 1.177719 1.281935 0.231411 9 6 0 1.317727 0.550250 1.479407 10 1 0 1.475749 -1.494581 2.174841 11 1 0 1.324857 1.027799 2.440300 12 1 0 1.132844 2.352356 0.348268 13 1 0 1.117242 -2.432076 -0.137482 14 6 0 2.333416 0.803567 -0.704061 15 1 0 2.269887 1.365789 -1.628020 16 1 0 3.285821 1.032918 -0.244118 17 6 0 2.213744 -0.731407 -0.969887 18 1 0 1.950155 -0.908396 -2.004382 19 1 0 3.162265 -1.218550 -0.781847 20 6 0 -0.228067 -0.719261 -0.411871 21 1 0 -0.023745 -0.684524 1.391949 22 6 0 -0.156479 0.729987 -0.563280 23 1 0 0.060451 1.092788 -1.567570 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2841648 0.8409147 0.6294864 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 825.0107368752 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.76D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\final project\Dielsalder_react_prod_ENDO_Qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999957 -0.005465 -0.000476 -0.007454 Ang= -1.06 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.537908147 A.U. after 14 cycles NFock= 14 Conv=0.93D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000630387 -0.000458691 0.000663613 2 8 -0.000301231 0.001109160 -0.000621158 3 6 -0.000345783 0.000403829 0.004792496 4 6 0.002282051 -0.002074410 -0.001958385 5 8 0.001081311 0.001069909 0.000091836 6 6 0.000114985 0.000446431 0.000329110 7 6 0.000152889 -0.001110237 0.001258167 8 6 0.001633341 0.001156087 -0.003302473 9 6 0.001978367 -0.003062644 -0.000597158 10 1 0.000980103 -0.000440907 0.000492599 11 1 -0.001851732 0.000087472 -0.000643976 12 1 0.000055243 -0.000253639 0.000890628 13 1 -0.001415997 0.000516850 -0.000824428 14 6 -0.001758893 0.000948974 0.000497104 15 1 -0.000351429 0.000783706 0.000434054 16 1 -0.000154303 -0.000796150 -0.000076596 17 6 0.000345064 0.000204976 0.000626916 18 1 0.000339854 0.000452965 0.000044833 19 1 0.000482164 -0.000568925 -0.000431147 20 6 -0.005237078 -0.003091443 -0.003227792 21 1 0.001005197 0.000905963 -0.000875018 22 6 0.002229201 0.003730878 0.005054708 23 1 -0.000632936 0.000039847 -0.002617931 ------------------------------------------------------------------- Cartesian Forces: Max 0.005237078 RMS 0.001666378 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002155207 RMS 0.000579468 Search for a saddle point. Step number 108 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 106 107 108 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02755 0.00232 0.00911 0.01162 0.01357 Eigenvalues --- 0.01597 0.01831 0.01865 0.02112 0.02321 Eigenvalues --- 0.02583 0.02814 0.02863 0.03230 0.03648 Eigenvalues --- 0.03789 0.03942 0.04004 0.04276 0.04361 Eigenvalues --- 0.04728 0.04910 0.05730 0.05952 0.06468 Eigenvalues --- 0.06780 0.07778 0.08065 0.08422 0.09488 Eigenvalues --- 0.11387 0.11701 0.12183 0.12519 0.13923 Eigenvalues --- 0.14215 0.15717 0.16728 0.18030 0.19202 Eigenvalues --- 0.22197 0.23102 0.23572 0.24346 0.25626 Eigenvalues --- 0.26596 0.27610 0.28179 0.29322 0.29451 Eigenvalues --- 0.29657 0.30078 0.30729 0.31143 0.34072 Eigenvalues --- 0.35195 0.35635 0.35739 0.36387 0.45625 Eigenvalues --- 0.57409 0.85691 0.872441000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R27 D41 D38 D40 D39 1 0.36531 0.21617 -0.21143 -0.20433 -0.19958 D44 D47 A14 D51 D81 1 0.17891 0.17859 -0.17777 0.17299 -0.15045 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00100 -0.00087 -0.00021 -0.02755 2 R2 0.00072 0.00374 0.00184 0.00232 3 R3 -0.02604 0.01834 -0.00113 0.00911 4 R4 0.01233 -0.01721 0.00009 0.01162 5 R5 -0.01938 -0.02029 0.00028 0.01357 6 R6 0.00310 0.00790 -0.00031 0.01597 7 R7 -0.00877 -0.00018 0.00073 0.01831 8 R8 -0.02139 0.02290 0.00011 0.01865 9 R9 0.00082 0.00072 -0.00013 0.02112 10 R10 -0.00650 0.01092 0.00053 0.02321 11 R11 0.00223 -0.01438 -0.00081 0.02583 12 R12 -0.02264 0.00986 0.00005 0.02814 13 R13 -0.24475 -0.08114 0.00058 0.02863 14 R14 -0.00662 -0.02687 -0.00099 0.03230 15 R15 0.01052 -0.00932 -0.00027 0.03648 16 R16 -0.04135 0.02574 0.00050 0.03789 17 R17 -0.21890 0.00777 -0.00042 0.03942 18 R18 -0.17683 0.10035 0.00047 0.04004 19 R19 0.00094 0.00131 0.00004 0.04276 20 R20 -0.27898 0.07994 0.00042 0.04361 21 R21 -0.23640 -0.11782 0.00090 0.04728 22 R22 0.00166 0.00207 0.00052 0.04910 23 R23 0.00173 -0.00191 -0.00107 0.05730 24 R24 -0.05634 0.01060 -0.00207 0.05952 25 R25 0.00172 -0.00136 0.00030 0.06468 26 R26 0.00171 0.00115 -0.00193 0.06780 27 R27 -0.05573 0.36531 -0.00017 0.07778 28 R28 0.07900 -0.00501 -0.00005 0.08065 29 R29 -0.04502 0.00454 0.00067 0.08422 30 A1 -0.01535 -0.01361 0.00020 0.09488 31 A2 -0.01411 0.00222 0.00013 0.11387 32 A3 0.02906 0.01211 0.00080 0.11701 33 A4 -0.01354 0.02136 0.00010 0.12183 34 A5 -0.00644 -0.00978 0.00032 0.12519 35 A6 0.01995 -0.01151 0.00208 0.13923 36 A7 -0.00186 -0.00775 0.00045 0.14215 37 A8 -0.02284 -0.02552 0.00051 0.15717 38 A9 0.02140 -0.00180 0.00222 0.16728 39 A10 0.00228 -0.02098 0.00176 0.18030 40 A11 -0.02280 -0.02246 -0.00284 0.19202 41 A12 0.00251 0.03978 0.00006 0.22197 42 A13 0.12204 -0.02419 0.00027 0.23102 43 A14 0.10174 -0.17777 0.00075 0.23572 44 A15 -0.02481 -0.01434 -0.00238 0.24346 45 A16 0.04979 0.00750 0.00081 0.25626 46 A17 -0.11100 0.01562 0.00102 0.26596 47 A18 0.04707 0.00005 0.00162 0.27610 48 A19 -0.01841 0.00268 0.00046 0.28179 49 A20 0.04896 0.00453 -0.00089 0.29322 50 A21 0.13349 -0.05537 -0.00244 0.29451 51 A22 0.14496 -0.05097 0.00055 0.29657 52 A23 -0.04131 -0.00766 -0.00033 0.30078 53 A24 -0.04349 0.02338 0.00021 0.30729 54 A25 -0.07554 0.03248 -0.00001 0.31143 55 A26 -0.09279 0.07709 0.00014 0.34072 56 A27 -0.01820 0.02257 0.00052 0.35195 57 A28 0.00888 -0.00531 0.00004 0.35635 58 A29 0.01315 -0.00109 0.00042 0.35739 59 A30 0.02030 -0.02545 -0.00155 0.36387 60 A31 0.00142 0.01635 0.00149 0.45625 61 A32 -0.03565 0.00265 0.00015 0.57409 62 A33 -0.00616 0.00595 -0.00040 0.85691 63 A34 0.00387 -0.00206 0.00103 0.87244 64 A35 0.01700 0.00240 0.000001000.00000 65 A36 0.01215 -0.00617 0.000001000.00000 66 A37 -0.01174 -0.00498 0.000001000.00000 67 A38 0.00422 0.00928 0.000001000.00000 68 A39 -0.00121 -0.00414 0.000001000.00000 69 A40 -0.00610 0.00392 0.000001000.00000 70 A41 0.00231 0.00209 0.000001000.00000 71 A42 0.01699 -0.05845 0.000001000.00000 72 A43 -0.07133 -0.04555 0.000001000.00000 73 A44 -0.03539 -0.01266 0.000001000.00000 74 A45 -0.07818 -0.13429 0.000001000.00000 75 A46 -0.03919 -0.00538 0.000001000.00000 76 A47 -0.10672 -0.05821 0.000001000.00000 77 A48 0.00807 -0.02156 0.000001000.00000 78 A49 0.03472 -0.01878 0.000001000.00000 79 A50 0.06495 0.01393 0.000001000.00000 80 A51 -0.09904 -0.07822 0.000001000.00000 81 A52 -0.01339 0.01518 0.000001000.00000 82 A53 0.04526 -0.00619 0.000001000.00000 83 A54 -0.00234 0.02161 0.000001000.00000 84 A55 0.02620 0.05769 0.000001000.00000 85 A56 0.03186 0.00899 0.000001000.00000 86 A57 -0.07044 0.01221 0.000001000.00000 87 A58 -0.03648 -0.03849 0.000001000.00000 88 A59 0.00113 -0.01917 0.000001000.00000 89 D1 -0.00210 -0.11411 0.000001000.00000 90 D2 0.01040 -0.13621 0.000001000.00000 91 D3 -0.18312 -0.14202 0.000001000.00000 92 D4 0.01050 0.06605 0.000001000.00000 93 D5 0.00243 0.08760 0.000001000.00000 94 D6 -0.19875 -0.11436 0.000001000.00000 95 D7 -0.00513 0.09371 0.000001000.00000 96 D8 -0.01320 0.11527 0.000001000.00000 97 D9 -0.01718 0.14960 0.000001000.00000 98 D10 0.00064 0.10117 0.000001000.00000 99 D11 0.08789 -0.07249 0.000001000.00000 100 D12 0.01100 -0.08059 0.000001000.00000 101 D13 0.08143 -0.09280 0.000001000.00000 102 D14 0.06919 -0.02164 0.000001000.00000 103 D15 -0.00770 -0.02975 0.000001000.00000 104 D16 0.06273 -0.04195 0.000001000.00000 105 D17 -0.02455 -0.03336 0.000001000.00000 106 D18 0.02391 -0.02806 0.000001000.00000 107 D19 0.08873 -0.04586 0.000001000.00000 108 D20 0.01919 -0.10310 0.000001000.00000 109 D21 -0.02711 0.12470 0.000001000.00000 110 D22 0.02135 0.13001 0.000001000.00000 111 D23 0.08618 0.11220 0.000001000.00000 112 D24 0.01663 0.05496 0.000001000.00000 113 D25 -0.03803 0.02895 0.000001000.00000 114 D26 -0.01510 0.12019 0.000001000.00000 115 D27 -0.03145 -0.12502 0.000001000.00000 116 D28 -0.00853 -0.03378 0.000001000.00000 117 D29 -0.03098 0.01802 0.000001000.00000 118 D30 -0.02935 0.02987 0.000001000.00000 119 D31 -0.02763 0.02513 0.000001000.00000 120 D32 0.01632 0.02789 0.000001000.00000 121 D33 0.01795 0.03975 0.000001000.00000 122 D34 0.01967 0.03500 0.000001000.00000 123 D35 0.05802 0.01661 0.000001000.00000 124 D36 0.05965 0.02847 0.000001000.00000 125 D37 0.06137 0.02372 0.000001000.00000 126 D38 0.09803 -0.21143 0.000001000.00000 127 D39 0.09966 -0.19958 0.000001000.00000 128 D40 0.10138 -0.20433 0.000001000.00000 129 D41 0.12629 0.21617 0.000001000.00000 130 D42 -0.07594 0.04442 0.000001000.00000 131 D43 -0.06076 -0.01813 0.000001000.00000 132 D44 0.18882 0.17891 0.000001000.00000 133 D45 -0.01341 0.00716 0.000001000.00000 134 D46 0.00177 -0.05539 0.000001000.00000 135 D47 0.10117 0.17859 0.000001000.00000 136 D48 -0.10106 0.00684 0.000001000.00000 137 D49 -0.08589 -0.05571 0.000001000.00000 138 D50 -0.06343 -0.02865 0.000001000.00000 139 D51 -0.15093 0.17299 0.000001000.00000 140 D52 0.02544 0.00616 0.000001000.00000 141 D53 0.00260 -0.08674 0.000001000.00000 142 D54 -0.00318 0.00161 0.000001000.00000 143 D55 -0.02601 -0.09128 0.000001000.00000 144 D56 -0.00794 0.01655 0.000001000.00000 145 D57 -0.03077 -0.07635 0.000001000.00000 146 D58 -0.03039 0.10321 0.000001000.00000 147 D59 -0.05322 0.01031 0.000001000.00000 148 D60 0.00053 -0.02992 0.000001000.00000 149 D61 0.00532 -0.02820 0.000001000.00000 150 D62 0.00459 -0.01292 0.000001000.00000 151 D63 -0.01469 -0.02833 0.000001000.00000 152 D64 -0.00990 -0.02661 0.000001000.00000 153 D65 -0.01062 -0.01133 0.000001000.00000 154 D66 -0.13315 0.01589 0.000001000.00000 155 D67 -0.12836 0.01761 0.000001000.00000 156 D68 -0.12909 0.03290 0.000001000.00000 157 D69 -0.13051 0.00119 0.000001000.00000 158 D70 -0.12573 0.00291 0.000001000.00000 159 D71 -0.12645 0.01819 0.000001000.00000 160 D72 -0.05198 -0.08561 0.000001000.00000 161 D73 0.03869 -0.06934 0.000001000.00000 162 D74 -0.02684 -0.09053 0.000001000.00000 163 D75 -0.09369 -0.06572 0.000001000.00000 164 D76 -0.00303 -0.04946 0.000001000.00000 165 D77 -0.06856 -0.07064 0.000001000.00000 166 D78 0.01794 -0.08624 0.000001000.00000 167 D79 0.10861 -0.06998 0.000001000.00000 168 D80 0.04307 -0.09116 0.000001000.00000 169 D81 0.01460 -0.15045 0.000001000.00000 170 D82 0.00881 -0.06846 0.000001000.00000 171 D83 0.02110 -0.00903 0.000001000.00000 172 D84 0.01340 -0.02170 0.000001000.00000 173 D85 0.01172 -0.01927 0.000001000.00000 174 D86 0.01655 0.02239 0.000001000.00000 175 D87 0.00885 0.00972 0.000001000.00000 176 D88 0.00717 0.01215 0.000001000.00000 177 D89 0.01066 0.01472 0.000001000.00000 178 D90 0.00296 0.00205 0.000001000.00000 179 D91 0.00128 0.00448 0.000001000.00000 180 D92 0.08834 0.01309 0.000001000.00000 181 D93 0.09695 0.00557 0.000001000.00000 182 D94 0.00998 -0.05728 0.000001000.00000 183 D95 -0.11881 -0.12940 0.000001000.00000 184 D96 0.14587 0.14190 0.000001000.00000 185 D97 0.01708 0.06978 0.000001000.00000 186 D98 -0.13596 -0.11255 0.000001000.00000 187 D99 -0.14525 -0.08731 0.000001000.00000 188 D100 0.09051 0.00797 0.000001000.00000 189 D101 0.10881 0.00710 0.000001000.00000 190 D102 0.00120 -0.05980 0.000001000.00000 191 D103 -0.00835 -0.03508 0.000001000.00000 192 D104 0.01893 -0.05766 0.000001000.00000 193 D105 0.00938 -0.03294 0.000001000.00000 194 D106 -0.07830 -0.06106 0.000001000.00000 195 D107 -0.10508 -0.04080 0.000001000.00000 RFO step: Lambda0=1.618315351D-06 Lambda=-1.52463158D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02766040 RMS(Int)= 0.00072306 Iteration 2 RMS(Cart)= 0.00078752 RMS(Int)= 0.00029659 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00029659 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25950 0.00038 0.00000 -0.00146 -0.00146 2.25804 R2 2.27085 0.00127 0.00000 -0.00049 -0.00049 2.27036 R3 2.76273 -0.00067 0.00000 -0.01622 -0.01613 2.74660 R4 2.66696 -0.00168 0.00000 0.00402 0.00396 2.67092 R5 2.56739 0.00071 0.00000 0.01249 0.01260 2.58000 R6 2.88048 -0.00033 0.00000 -0.00242 -0.00244 2.87803 R7 2.91933 0.00122 0.00000 0.00601 0.00630 2.92564 R8 2.64797 0.00141 0.00000 0.01333 0.01387 2.66184 R9 2.03259 0.00000 0.00000 0.00010 0.00010 2.03269 R10 2.03665 0.00048 0.00000 0.00616 0.00634 2.04299 R11 2.91916 -0.00003 0.00000 -0.00722 -0.00742 2.91174 R12 2.86468 0.00105 0.00000 0.01293 0.01297 2.87765 R13 3.74404 0.00021 0.00000 -0.01535 -0.01518 3.72886 R14 2.74658 -0.00087 0.00000 -0.02522 -0.02508 2.72151 R15 2.03659 0.00002 0.00000 0.00222 0.00238 2.03897 R16 2.95159 -0.00006 0.00000 -0.00756 -0.00747 2.94412 R17 3.11448 0.00017 0.00000 0.07460 0.07436 3.18883 R18 4.01779 -0.00021 0.00000 -0.01583 -0.01597 4.00182 R19 2.02776 -0.00008 0.00000 -0.00011 -0.00011 2.02765 R20 4.78328 -0.00009 0.00000 -0.08544 -0.08571 4.69756 R21 4.88959 -0.00022 0.00000 -0.04852 -0.04872 4.84087 R22 2.04739 0.00005 0.00000 0.00013 0.00013 2.04752 R23 2.04512 0.00007 0.00000 0.00079 0.00079 2.04591 R24 2.95253 -0.00083 0.00000 0.00189 0.00175 2.95428 R25 2.04491 -0.00009 0.00000 0.00041 0.00041 2.04532 R26 2.04611 0.00013 0.00000 0.00052 0.00052 2.04663 R27 3.43115 0.00109 0.00000 -0.02183 -0.02185 3.40930 R28 2.75691 -0.00141 0.00000 -0.03033 -0.03073 2.72618 R29 2.05909 -0.00216 0.00000 -0.02263 -0.02209 2.03700 A1 2.07290 0.00028 0.00000 0.00847 0.00859 2.08149 A2 2.37746 0.00045 0.00000 -0.00659 -0.00645 2.37100 A3 1.83240 -0.00075 0.00000 -0.00214 -0.00245 1.82995 A4 2.16950 0.00049 0.00000 -0.00240 -0.00236 2.16714 A5 2.23509 0.00034 0.00000 0.00763 0.00767 2.24276 A6 1.87860 -0.00084 0.00000 -0.00526 -0.00551 1.87309 A7 1.95014 0.00049 0.00000 -0.00075 -0.00095 1.94919 A8 1.99530 0.00043 0.00000 0.00857 0.00853 2.00384 A9 2.11914 0.00013 0.00000 -0.01320 -0.01362 2.10552 A10 2.11845 -0.00056 0.00000 -0.00909 -0.00954 2.10891 A11 1.95498 0.00013 0.00000 -0.00106 -0.00107 1.95391 A12 1.93925 -0.00039 0.00000 -0.00351 -0.00379 1.93546 A13 1.68466 0.00052 0.00000 -0.00715 -0.00697 1.67768 A14 0.67310 0.00047 0.00000 0.00259 0.00295 0.67604 A15 1.95229 0.00028 0.00000 0.00672 0.00702 1.95932 A16 1.99984 -0.00057 0.00000 -0.02043 -0.02067 1.97917 A17 1.91710 0.00003 0.00000 0.02385 0.02372 1.94082 A18 2.34400 0.00030 0.00000 0.01880 0.01849 2.36249 A19 1.99426 -0.00026 0.00000 0.02611 0.02537 2.01963 A20 1.86378 0.00074 0.00000 0.04008 0.03964 1.90343 A21 1.90013 0.00076 0.00000 -0.01636 -0.01572 1.88441 A22 2.39259 0.00025 0.00000 -0.00595 -0.00644 2.38615 A23 1.98226 -0.00010 0.00000 -0.00156 -0.00288 1.97937 A24 1.92965 0.00008 0.00000 -0.02292 -0.02309 1.90657 A25 1.77995 -0.00128 0.00000 -0.03095 -0.03106 1.74889 A26 1.42509 -0.00081 0.00000 -0.02125 -0.02103 1.40406 A27 2.00669 -0.00114 0.00000 -0.00973 -0.01029 1.99640 A28 2.11219 0.00067 0.00000 -0.00381 -0.00449 2.10771 A29 2.14779 0.00039 0.00000 0.00239 0.00169 2.14948 A30 1.88436 0.00059 0.00000 0.00551 0.00576 1.89012 A31 1.90892 -0.00088 0.00000 -0.01368 -0.01344 1.89547 A32 1.92423 0.00053 0.00000 0.01348 0.01269 1.93691 A33 1.87976 0.00012 0.00000 -0.00119 -0.00132 1.87843 A34 1.93931 -0.00087 0.00000 -0.00854 -0.00824 1.93106 A35 1.92614 0.00049 0.00000 0.00388 0.00405 1.93019 A36 1.93325 -0.00023 0.00000 -0.00531 -0.00647 1.92678 A37 1.88105 -0.00029 0.00000 0.00780 0.00814 1.88919 A38 1.92352 0.00051 0.00000 -0.00313 -0.00280 1.92071 A39 1.91983 0.00021 0.00000 0.00133 0.00184 1.92167 A40 1.92342 -0.00020 0.00000 -0.00081 -0.00064 1.92279 A41 1.88160 0.00001 0.00000 0.00047 0.00028 1.88188 A42 2.29202 0.00000 0.00000 0.00430 0.00446 2.29648 A43 1.50906 0.00054 0.00000 0.00315 0.00322 1.51228 A44 1.94746 0.00125 0.00000 0.00444 0.00425 1.95171 A45 1.26270 -0.00042 0.00000 -0.00268 -0.00265 1.26004 A46 1.97770 -0.00120 0.00000 -0.00586 -0.00583 1.97187 A47 3.45652 0.00179 0.00000 0.00759 0.00746 3.46398 A48 1.63104 -0.00003 0.00000 0.01020 0.01028 1.64133 A49 0.81701 0.00019 0.00000 0.00826 0.00831 0.82531 A50 0.98780 0.00016 0.00000 0.00865 0.00863 0.99643 A51 2.10767 -0.00123 0.00000 -0.01647 -0.01644 2.09123 A52 1.79598 -0.00020 0.00000 0.00243 0.00249 1.79847 A53 1.90862 -0.00021 0.00000 0.01459 0.01373 1.92236 A54 1.89902 0.00129 0.00000 0.00572 0.00548 1.90450 A55 1.74340 0.00066 0.00000 -0.04172 -0.04164 1.70176 A56 3.70461 -0.00041 0.00000 0.01702 0.01622 3.72083 A57 4.12431 0.00066 0.00000 -0.05567 -0.05589 4.06842 A58 0.86895 -0.00001 0.00000 0.04159 0.04189 0.91085 A59 1.10674 0.00016 0.00000 0.05502 0.05536 1.16209 D1 3.05910 -0.00020 0.00000 0.02908 0.02882 3.08792 D2 -0.05591 0.00040 0.00000 0.03744 0.03729 -0.01862 D3 -0.45725 0.00008 0.00000 -0.02255 -0.02257 -0.47982 D4 -1.55127 0.00012 0.00000 -0.01968 -0.01973 -1.57100 D5 3.10087 0.00015 0.00000 -0.02988 -0.03001 3.07086 D6 2.65066 -0.00069 0.00000 -0.03274 -0.03279 2.61787 D7 1.55664 -0.00065 0.00000 -0.02987 -0.02994 1.52669 D8 -0.07441 -0.00062 0.00000 -0.04007 -0.04023 -0.11463 D9 -2.98732 -0.00095 0.00000 -0.04034 -0.04021 -3.02753 D10 0.15578 -0.00014 0.00000 -0.02148 -0.02154 0.13424 D11 0.83578 -0.00003 0.00000 0.01703 0.01715 0.85293 D12 2.95483 0.00074 0.00000 0.01624 0.01613 2.97095 D13 -1.16948 0.00007 0.00000 0.07190 0.07202 -1.09747 D14 -2.30740 -0.00088 0.00000 -0.00276 -0.00260 -2.31000 D15 -0.18835 -0.00012 0.00000 -0.00356 -0.00363 -0.19197 D16 1.97052 -0.00078 0.00000 0.05211 0.05226 2.02279 D17 3.04494 0.00050 0.00000 0.01074 0.01084 3.05578 D18 0.84734 0.00034 0.00000 0.00539 0.00531 0.85265 D19 -1.14631 0.00018 0.00000 -0.01671 -0.01663 -1.16294 D20 -1.52251 -0.00040 0.00000 -0.03079 -0.03065 -1.55316 D21 0.23453 0.00057 0.00000 0.05589 0.05590 0.29042 D22 -1.96307 0.00041 0.00000 0.05054 0.05037 -1.91270 D23 2.32646 0.00025 0.00000 0.02844 0.02843 2.35489 D24 1.95026 -0.00033 0.00000 0.01436 0.01441 1.96466 D25 0.11838 -0.00039 0.00000 -0.00367 -0.00374 0.11464 D26 3.07146 -0.00081 0.00000 -0.06637 -0.06628 3.00518 D27 2.92894 -0.00031 0.00000 -0.04967 -0.04974 2.87920 D28 -0.40116 -0.00073 0.00000 -0.11236 -0.11228 -0.51344 D29 -0.78139 -0.00035 0.00000 -0.04323 -0.04290 -0.82429 D30 -2.88235 -0.00029 0.00000 -0.04660 -0.04639 -2.92874 D31 1.35176 -0.00041 0.00000 -0.04997 -0.04990 1.30186 D32 -2.98048 -0.00043 0.00000 -0.04426 -0.04393 -3.02441 D33 1.20174 -0.00037 0.00000 -0.04763 -0.04742 1.15433 D34 -0.84733 -0.00049 0.00000 -0.05100 -0.05093 -0.89826 D35 1.06154 0.00009 0.00000 -0.04136 -0.04107 1.02048 D36 -1.03941 0.00015 0.00000 -0.04473 -0.04456 -1.08397 D37 -3.08849 0.00003 0.00000 -0.04810 -0.04807 -3.13655 D38 -0.12852 -0.00025 0.00000 -0.05515 -0.05517 -0.18369 D39 -2.22948 -0.00020 0.00000 -0.05852 -0.05866 -2.28813 D40 2.00464 -0.00032 0.00000 -0.06189 -0.06217 1.94247 D41 -1.46144 -0.00089 0.00000 -0.01032 -0.01048 -1.47192 D42 -0.26537 -0.00052 0.00000 -0.01142 -0.01158 -0.27695 D43 1.25805 -0.00050 0.00000 -0.00095 -0.00109 1.25696 D44 0.59543 -0.00065 0.00000 -0.02326 -0.02298 0.57245 D45 1.79150 -0.00028 0.00000 -0.02436 -0.02408 1.76742 D46 -2.96826 -0.00026 0.00000 -0.01390 -0.01360 -2.98186 D47 2.81014 -0.00070 0.00000 -0.01028 -0.01012 2.80002 D48 -2.27698 -0.00033 0.00000 -0.01138 -0.01122 -2.28819 D49 -0.75355 -0.00032 0.00000 -0.00092 -0.00074 -0.75428 D50 2.71038 -0.00058 0.00000 -0.01821 -0.01825 2.69212 D51 1.56941 0.00010 0.00000 0.01993 0.02011 1.58952 D52 3.00157 0.00015 0.00000 -0.01812 -0.01880 2.98277 D53 0.05279 0.00055 0.00000 0.04680 0.04622 0.09901 D54 -1.07455 0.00042 0.00000 0.02973 0.03027 -1.04428 D55 2.25985 0.00082 0.00000 0.09465 0.09529 2.35514 D56 0.83498 -0.00036 0.00000 0.00587 0.00576 0.84074 D57 -2.11380 0.00004 0.00000 0.07079 0.07078 -2.04302 D58 0.59817 0.00012 0.00000 0.03943 0.03928 0.63745 D59 -2.35062 0.00052 0.00000 0.10435 0.10430 -2.24632 D60 -3.10422 -0.00007 0.00000 -0.06150 -0.06191 3.11706 D61 -1.06345 -0.00008 0.00000 -0.06726 -0.06757 -1.13102 D62 1.05749 0.00030 0.00000 -0.06270 -0.06326 0.99424 D63 -0.89000 0.00010 0.00000 0.00224 0.00202 -0.88798 D64 1.15076 0.00009 0.00000 -0.00352 -0.00364 1.14712 D65 -3.01148 0.00047 0.00000 0.00105 0.00067 -3.01080 D66 1.18641 -0.00064 0.00000 -0.04495 -0.04493 1.14148 D67 -3.05601 -0.00065 0.00000 -0.05071 -0.05059 -3.10660 D68 -0.93507 -0.00027 0.00000 -0.04614 -0.04628 -0.98135 D69 0.79147 -0.00018 0.00000 -0.05350 -0.05316 0.73831 D70 2.83223 -0.00019 0.00000 -0.05925 -0.05882 2.77341 D71 -1.33001 0.00019 0.00000 -0.05469 -0.05451 -1.38452 D72 1.37457 0.00003 0.00000 -0.02140 -0.02184 1.35273 D73 -0.69368 0.00006 0.00000 -0.01795 -0.01826 -0.71194 D74 -2.81966 -0.00039 0.00000 -0.04432 -0.04409 -2.86374 D75 -0.82977 -0.00025 0.00000 -0.02699 -0.02721 -0.85698 D76 -2.89802 -0.00021 0.00000 -0.02353 -0.02363 -2.92165 D77 1.25919 -0.00066 0.00000 -0.04990 -0.04946 1.20973 D78 -2.94308 0.00055 0.00000 0.00322 0.00278 -2.94031 D79 1.27185 0.00059 0.00000 0.00667 0.00636 1.27821 D80 -0.85413 0.00014 0.00000 -0.01970 -0.01947 -0.87360 D81 0.45527 -0.00057 0.00000 -0.06544 -0.06488 0.39039 D82 2.30036 -0.00030 0.00000 -0.03003 -0.03001 2.27035 D83 -0.13052 0.00083 0.00000 0.08135 0.08129 -0.04922 D84 1.94719 0.00046 0.00000 0.08854 0.08848 2.03567 D85 -2.26373 0.00048 0.00000 0.08944 0.08957 -2.17416 D86 -2.21902 0.00031 0.00000 0.07113 0.07112 -2.14790 D87 -0.14132 -0.00006 0.00000 0.07832 0.07831 -0.06300 D88 1.93096 -0.00005 0.00000 0.07922 0.07940 2.01036 D89 1.98016 0.00040 0.00000 0.07559 0.07545 2.05561 D90 -2.22532 0.00003 0.00000 0.08277 0.08264 -2.14268 D91 -0.15305 0.00004 0.00000 0.08368 0.08372 -0.06932 D92 2.36588 -0.00011 0.00000 0.00433 0.00446 2.37035 D93 1.90726 -0.00036 0.00000 -0.00656 -0.00644 1.90082 D94 0.15928 0.00061 0.00000 0.02854 0.02859 0.18787 D95 2.41459 -0.00026 0.00000 0.01354 0.01352 2.42812 D96 -2.64510 0.00048 0.00000 0.02052 0.02049 -2.62461 D97 -0.38979 -0.00038 0.00000 0.00552 0.00542 -0.38436 D98 2.23482 0.00050 0.00000 0.01419 0.01421 2.24903 D99 2.02353 0.00048 0.00000 0.01023 0.01052 2.03405 D100 2.67639 0.00082 0.00000 0.02840 0.02854 2.70492 D101 2.44372 0.00066 0.00000 0.01788 0.01789 2.46160 D102 -1.63484 -0.00004 0.00000 0.01980 0.01979 -1.61505 D103 -1.96089 0.00012 0.00000 0.01539 0.01570 -1.94519 D104 -1.86833 -0.00030 0.00000 0.01326 0.01316 -1.85517 D105 -2.19438 -0.00013 0.00000 0.00884 0.00908 -2.18531 D106 2.22877 -0.00116 0.00000 -0.03622 -0.03612 2.19265 D107 1.79055 -0.00102 0.00000 -0.02869 -0.02892 1.76163 Item Value Threshold Converged? Maximum Force 0.002155 0.000450 NO RMS Force 0.000579 0.000300 NO Maximum Displacement 0.123927 0.001800 NO RMS Displacement 0.027578 0.001200 NO Predicted change in Energy=-9.478191D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.495285 0.973834 -1.383367 2 8 0 0.538191 5.478800 -1.109674 3 6 0 0.937850 4.377898 -0.841903 4 6 0 0.835905 2.052436 -0.998150 5 8 0 0.212155 3.219206 -1.335133 6 6 0 4.044260 3.890997 -1.260034 7 6 0 3.451700 4.385361 0.082104 8 6 0 3.513014 1.756644 -0.313690 9 6 0 4.128503 2.490856 -1.388940 10 1 0 4.661537 4.537809 -1.858059 11 1 0 4.406246 2.041424 -2.322839 12 1 0 3.428761 0.691280 -0.462311 13 1 0 3.486792 5.462556 0.166990 14 6 0 4.206249 2.141632 1.027375 15 1 0 3.717859 1.601876 1.829941 16 1 0 5.236896 1.812192 0.990405 17 6 0 4.130368 3.683505 1.274141 18 1 0 3.549832 3.889715 2.164033 19 1 0 5.124039 4.086734 1.425747 20 6 0 2.048072 3.842471 -0.150240 21 1 0 2.906205 3.850353 -1.737190 22 6 0 1.976988 2.404872 -0.053048 23 1 0 1.803161 1.969188 0.917471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.513477 0.000000 3 C 3.475155 1.201422 0.000000 4 C 1.194905 3.441082 2.332934 0.000000 5 O 2.263667 2.294100 1.453436 1.365275 0.000000 6 C 4.595681 3.851785 3.172017 3.707079 3.891269 7 C 4.746211 3.332338 2.678299 3.667680 3.723322 8 C 3.296012 4.830902 3.712338 2.779010 3.752080 9 C 3.937215 4.679331 3.747058 3.344567 3.983863 10 H 5.503173 4.295058 3.863158 4.642412 4.670028 11 H 4.161487 5.314995 4.436446 3.808183 4.466893 12 H 3.087630 5.629815 4.465409 2.977041 4.183154 13 H 5.612606 3.213158 2.948127 4.473664 4.244082 14 C 4.576755 5.399844 4.379214 3.933183 4.763968 15 H 4.593993 5.812243 4.751157 4.062852 4.992335 16 H 5.368475 6.319192 5.331229 4.835369 5.712779 17 C 5.255331 4.670054 3.892557 4.321711 4.730357 18 H 5.515131 4.723593 4.012035 4.554163 4.881990 19 H 6.245529 5.421828 4.769821 5.329328 5.701023 20 C 3.487238 2.424423 1.413390 2.322181 2.272228 21 H 3.769892 2.941616 2.225818 2.839864 2.796050 22 C 2.452155 3.554663 2.365360 1.522990 2.328415 23 H 2.827566 4.245804 3.105808 2.147585 3.027883 6 7 8 9 10 6 C 0.000000 7 C 1.548180 0.000000 8 C 2.394421 2.659054 0.000000 9 C 1.408584 2.492225 1.440159 0.000000 10 H 1.075653 2.291545 3.382168 2.166614 0.000000 11 H 2.163679 3.491268 2.217124 1.072985 2.552085 12 H 3.354607 3.734053 1.078975 2.141671 4.273598 13 H 2.194759 1.081103 3.737048 3.415218 2.517142 14 C 2.884226 2.548961 1.557962 2.442659 3.778185 15 H 3.859347 3.297509 2.158950 3.364537 4.807450 16 H 3.287596 3.260850 2.162295 2.711163 3.984191 17 C 2.544113 1.540827 2.571989 2.917948 3.289780 18 H 3.459581 2.142364 3.269627 3.862031 4.222930 19 H 2.901320 2.165935 3.324208 3.385319 3.346754 20 C 2.284462 1.522789 2.554104 2.772983 3.198491 21 H 1.234707 1.973229 2.603496 1.861054 1.889020 22 C 2.817623 2.472929 1.687457 2.533973 3.874828 23 H 3.668434 3.041942 2.117671 3.316457 4.740432 11 12 13 14 15 11 H 0.000000 12 H 2.497985 0.000000 13 H 4.329987 4.812947 0.000000 14 C 3.357673 2.219723 3.505198 0.000000 15 H 4.232334 2.483380 4.209946 1.083501 0.000000 16 H 3.423465 2.576078 4.131106 1.082650 1.748293 17 C 3.963685 3.530004 2.192030 1.563337 2.193685 18 H 4.927641 4.140329 2.542830 2.186016 2.318201 19 H 4.330175 4.238848 2.481519 2.187340 2.883614 20 C 3.677627 3.454518 2.189800 2.989541 3.424846 21 H 2.421845 3.446465 2.561676 3.500380 4.294049 22 C 3.344449 2.282879 3.417214 2.491228 2.687208 23 H 4.157027 2.485844 3.949867 2.411772 2.152576 16 17 18 19 20 16 H 0.000000 17 C 2.192424 0.000000 18 H 2.922275 1.082337 0.000000 19 H 2.318577 1.083032 1.749860 0.000000 20 C 3.948634 2.527863 2.759235 3.464820 0.000000 21 H 4.126257 3.254924 3.954156 3.870251 1.804125 22 C 3.473769 2.834322 3.097426 3.862567 1.442633 23 H 3.438096 2.912385 2.879791 3.971218 2.170064 21 22 23 21 H 0.000000 22 C 2.406074 0.000000 23 H 3.435508 1.077935 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.911077 2.309978 0.029062 2 8 0 -2.125291 -2.198063 -0.027042 3 6 0 -1.568319 -1.142705 -0.166381 4 6 0 -1.537026 1.189986 -0.153967 5 8 0 -2.332108 0.086687 -0.033350 6 6 0 1.179576 -0.810172 1.382873 7 6 0 1.099284 -1.358236 -0.062823 8 6 0 1.215010 1.283105 0.220896 9 6 0 1.319686 0.588198 1.477957 10 1 0 1.472656 -1.450160 2.196230 11 1 0 1.259709 1.082399 2.428464 12 1 0 1.165662 2.359133 0.283462 13 1 0 1.078307 -2.438913 -0.084748 14 6 0 2.329629 0.769340 -0.738748 15 1 0 2.224090 1.281477 -1.687722 16 1 0 3.292975 1.040071 -0.325469 17 6 0 2.230418 -0.778597 -0.933859 18 1 0 2.013638 -1.009989 -1.968710 19 1 0 3.172646 -1.248151 -0.679529 20 6 0 -0.240648 -0.720330 -0.404208 21 1 0 -0.047307 -0.671530 1.388863 22 6 0 -0.155721 0.709199 -0.578630 23 1 0 0.084091 1.088122 -1.558861 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2830264 0.8390488 0.6284254 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.5315398254 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.86D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\final project\Dielsalder_react_prod_ENDO_Qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999963 0.007745 0.001271 0.003516 Ang= 0.99 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.538360702 A.U. after 15 cycles NFock= 15 Conv=0.36D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000357295 0.000616280 -0.000230781 2 8 -0.000043913 -0.000950297 0.000157048 3 6 -0.000539098 0.002273886 0.000118569 4 6 -0.002436399 -0.000316193 0.001013602 5 8 -0.000218595 -0.001359731 -0.000353154 6 6 -0.002341954 0.000029481 -0.000467127 7 6 -0.001285458 0.002442171 0.000963439 8 6 -0.001363677 0.000895331 0.000226214 9 6 -0.001223070 -0.000231531 0.001916156 10 1 -0.001162130 0.000384093 -0.000780668 11 1 -0.000310084 0.000057694 0.000021052 12 1 0.000707025 0.001103013 -0.000336588 13 1 0.000422783 -0.001717609 -0.000923413 14 6 0.001391779 0.000362073 0.000359087 15 1 -0.000239900 -0.000045306 -0.000372626 16 1 -0.000077828 0.000209866 0.000890505 17 6 -0.001428028 -0.000533005 0.000311812 18 1 0.000484273 0.000024456 0.000175362 19 1 0.000015983 -0.000240007 -0.000658850 20 6 0.005899744 -0.001792741 0.003003919 21 1 0.004603583 0.001251799 -0.002478957 22 6 0.000925336 -0.001636598 -0.006567074 23 1 -0.002137666 -0.000827125 0.004012473 ------------------------------------------------------------------- Cartesian Forces: Max 0.006567074 RMS 0.001688121 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003203650 RMS 0.000738961 Search for a saddle point. Step number 109 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 104 105 106 108 109 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02274 0.00188 0.00774 0.01145 0.01344 Eigenvalues --- 0.01587 0.01703 0.02006 0.02096 0.02330 Eigenvalues --- 0.02585 0.02799 0.02875 0.03320 0.03606 Eigenvalues --- 0.03789 0.03963 0.04049 0.04286 0.04370 Eigenvalues --- 0.04819 0.04937 0.05651 0.06034 0.06501 Eigenvalues --- 0.06779 0.07780 0.08064 0.08414 0.09556 Eigenvalues --- 0.11097 0.11704 0.12184 0.12317 0.13999 Eigenvalues --- 0.14319 0.15820 0.17060 0.18174 0.19516 Eigenvalues --- 0.22470 0.23319 0.23667 0.24623 0.25668 Eigenvalues --- 0.26757 0.27728 0.28195 0.29385 0.29501 Eigenvalues --- 0.29666 0.30085 0.30734 0.31147 0.34119 Eigenvalues --- 0.35209 0.35638 0.35769 0.36422 0.45624 Eigenvalues --- 0.57436 0.85694 0.872491000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R27 D38 D41 D40 D39 1 0.31891 -0.21109 0.20412 -0.19653 -0.19204 D51 D81 D47 A14 D44 1 0.17922 -0.16981 0.16567 -0.16512 0.15944 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00109 -0.00193 0.00207 -0.02274 2 R2 0.00077 0.00248 0.00072 0.00188 3 R3 -0.02532 0.00453 0.00105 0.00774 4 R4 0.01182 -0.01057 0.00013 0.01145 5 R5 -0.01958 -0.01053 0.00026 0.01344 6 R6 0.00331 0.00338 -0.00049 0.01587 7 R7 -0.00832 0.00494 0.00093 0.01703 8 R8 -0.02238 0.02512 -0.00049 0.02006 9 R9 0.00086 0.00079 0.00001 0.02096 10 R10 -0.00768 0.01835 -0.00015 0.02330 11 R11 0.00319 -0.01819 0.00080 0.02585 12 R12 -0.02399 0.02266 -0.00073 0.02799 13 R13 -0.24574 -0.09889 -0.00108 0.02875 14 R14 -0.00670 -0.03913 -0.00149 0.03320 15 R15 0.01029 -0.00488 0.00020 0.03606 16 R16 -0.04148 0.01863 0.00049 0.03789 17 R17 -0.21923 0.09193 0.00042 0.03963 18 R18 -0.17756 0.11208 -0.00036 0.04049 19 R19 0.00099 0.00144 0.00053 0.04286 20 R20 -0.28052 0.08088 0.00001 0.04370 21 R21 -0.23808 -0.14270 0.00137 0.04819 22 R22 0.00175 0.00262 -0.00023 0.04937 23 R23 0.00181 -0.00092 -0.00023 0.05651 24 R24 -0.05631 0.01486 0.00081 0.06034 25 R25 0.00180 -0.00017 -0.00014 0.06501 26 R26 0.00178 0.00097 -0.00010 0.06779 27 R27 -0.05599 0.31891 -0.00002 0.07780 28 R28 0.08046 -0.02255 0.00012 0.08064 29 R29 -0.04083 -0.01292 0.00027 0.08414 30 A1 -0.01514 -0.00633 0.00064 0.09556 31 A2 -0.01340 -0.00616 0.00015 0.11097 32 A3 0.02801 0.01306 0.00015 0.11704 33 A4 -0.01424 0.01726 -0.00082 0.12184 34 A5 -0.00665 -0.00447 -0.00010 0.12317 35 A6 0.02053 -0.01199 0.00167 0.13999 36 A7 -0.00160 -0.00976 0.00143 0.14319 37 A8 -0.02204 -0.01617 -0.00137 0.15820 38 A9 0.02199 -0.01501 0.00501 0.17060 39 A10 0.00132 -0.03034 -0.00221 0.18174 40 A11 -0.02039 -0.02554 0.00472 0.19516 41 A12 0.00047 0.03864 -0.00084 0.22470 42 A13 0.12328 -0.02821 0.00123 0.23319 43 A14 0.10505 -0.16512 0.00101 0.23667 44 A15 -0.02626 -0.01333 0.00281 0.24623 45 A16 0.05280 -0.00068 -0.00072 0.25668 46 A17 -0.11226 0.02958 -0.00254 0.26757 47 A18 0.05008 0.00830 -0.00158 0.27728 48 A19 -0.01679 0.01581 -0.00108 0.28195 49 A20 0.04802 0.02407 0.00047 0.29385 50 A21 0.13398 -0.07173 -0.00140 0.29501 51 A22 0.14729 -0.07086 0.00058 0.29666 52 A23 -0.04485 -0.00549 -0.00012 0.30085 53 A24 -0.04363 0.02230 -0.00027 0.30734 54 A25 -0.07585 0.00966 -0.00001 0.31147 55 A26 -0.09409 0.06035 -0.00146 0.34119 56 A27 -0.01851 0.01974 0.00031 0.35209 57 A28 0.00910 -0.00494 -0.00025 0.35638 58 A29 0.01493 0.00580 -0.00153 0.35769 59 A30 0.02029 -0.02222 0.00086 0.36422 60 A31 0.00167 0.00713 -0.00036 0.45624 61 A32 -0.03591 0.01225 0.00040 0.57436 62 A33 -0.00596 0.00450 0.00002 0.85694 63 A34 0.00390 -0.00601 -0.00085 0.87249 64 A35 0.01698 0.00381 0.000001000.00000 65 A36 0.01178 -0.00932 0.000001000.00000 66 A37 -0.01196 -0.00515 0.000001000.00000 67 A38 0.00464 0.01247 0.000001000.00000 68 A39 -0.00192 -0.00833 0.000001000.00000 69 A40 -0.00509 0.00991 0.000001000.00000 70 A41 0.00220 0.00040 0.000001000.00000 71 A42 0.01709 -0.04420 0.000001000.00000 72 A43 -0.07168 -0.03715 0.000001000.00000 73 A44 -0.03442 -0.00940 0.000001000.00000 74 A45 -0.07823 -0.13029 0.000001000.00000 75 A46 -0.03858 -0.01469 0.000001000.00000 76 A47 -0.10610 -0.04654 0.000001000.00000 77 A48 0.01033 -0.01134 0.000001000.00000 78 A49 0.03514 -0.00807 0.000001000.00000 79 A50 0.06691 0.02283 0.000001000.00000 80 A51 -0.09669 -0.08873 0.000001000.00000 81 A52 -0.01466 0.01474 0.000001000.00000 82 A53 0.04343 0.00636 0.000001000.00000 83 A54 -0.00128 0.02490 0.000001000.00000 84 A55 0.02283 0.02525 0.000001000.00000 85 A56 0.02877 0.02110 0.000001000.00000 86 A57 -0.07080 -0.02787 0.000001000.00000 87 A58 -0.03529 -0.00323 0.000001000.00000 88 A59 0.00173 0.01873 0.000001000.00000 89 D1 -0.00254 -0.12197 0.000001000.00000 90 D2 0.01030 -0.13539 0.000001000.00000 91 D3 -0.18158 -0.12755 0.000001000.00000 92 D4 0.01371 0.07466 0.000001000.00000 93 D5 0.00338 0.08600 0.000001000.00000 94 D6 -0.19743 -0.11061 0.000001000.00000 95 D7 -0.00213 0.09159 0.000001000.00000 96 D8 -0.01247 0.10294 0.000001000.00000 97 D9 -0.01642 0.15155 0.000001000.00000 98 D10 0.00111 0.11253 0.000001000.00000 99 D11 0.08454 -0.07875 0.000001000.00000 100 D12 0.01096 -0.08924 0.000001000.00000 101 D13 0.08176 -0.06137 0.000001000.00000 102 D14 0.06592 -0.03716 0.000001000.00000 103 D15 -0.00766 -0.04765 0.000001000.00000 104 D16 0.06314 -0.01978 0.000001000.00000 105 D17 -0.02643 -0.03406 0.000001000.00000 106 D18 0.02363 -0.02689 0.000001000.00000 107 D19 0.08987 -0.05803 0.000001000.00000 108 D20 0.01952 -0.11973 0.000001000.00000 109 D21 -0.02972 0.14313 0.000001000.00000 110 D22 0.02035 0.15030 0.000001000.00000 111 D23 0.08658 0.11916 0.000001000.00000 112 D24 0.01623 0.05746 0.000001000.00000 113 D25 -0.03694 0.01639 0.000001000.00000 114 D26 -0.01196 0.10309 0.000001000.00000 115 D27 -0.02881 -0.15756 0.000001000.00000 116 D28 -0.00382 -0.07086 0.000001000.00000 117 D29 -0.03145 0.01254 0.000001000.00000 118 D30 -0.02870 0.03159 0.000001000.00000 119 D31 -0.02697 0.02709 0.000001000.00000 120 D32 0.01546 0.02640 0.000001000.00000 121 D33 0.01821 0.04545 0.000001000.00000 122 D34 0.01994 0.04095 0.000001000.00000 123 D35 0.05822 0.01375 0.000001000.00000 124 D36 0.06097 0.03280 0.000001000.00000 125 D37 0.06270 0.02831 0.000001000.00000 126 D38 0.10061 -0.21109 0.000001000.00000 127 D39 0.10336 -0.19204 0.000001000.00000 128 D40 0.10509 -0.19653 0.000001000.00000 129 D41 0.12549 0.20412 0.000001000.00000 130 D42 -0.07892 0.03811 0.000001000.00000 131 D43 -0.06019 -0.01047 0.000001000.00000 132 D44 0.18700 0.15944 0.000001000.00000 133 D45 -0.01742 -0.00657 0.000001000.00000 134 D46 0.00132 -0.05514 0.000001000.00000 135 D47 0.09970 0.16567 0.000001000.00000 136 D48 -0.10471 -0.00034 0.000001000.00000 137 D49 -0.08597 -0.04891 0.000001000.00000 138 D50 -0.06438 -0.03609 0.000001000.00000 139 D51 -0.15533 0.17922 0.000001000.00000 140 D52 0.02778 0.00177 0.000001000.00000 141 D53 0.00323 -0.08561 0.000001000.00000 142 D54 -0.00531 0.02918 0.000001000.00000 143 D55 -0.02986 -0.05820 0.000001000.00000 144 D56 -0.00805 0.01760 0.000001000.00000 145 D57 -0.03260 -0.06978 0.000001000.00000 146 D58 -0.02762 0.11522 0.000001000.00000 147 D59 -0.05216 0.02785 0.000001000.00000 148 D60 0.00221 -0.05676 0.000001000.00000 149 D61 0.00705 -0.05964 0.000001000.00000 150 D62 0.00654 -0.04244 0.000001000.00000 151 D63 -0.01617 -0.01887 0.000001000.00000 152 D64 -0.01134 -0.02174 0.000001000.00000 153 D65 -0.01185 -0.00454 0.000001000.00000 154 D66 -0.12899 0.01038 0.000001000.00000 155 D67 -0.12415 0.00750 0.000001000.00000 156 D68 -0.12467 0.02470 0.000001000.00000 157 D69 -0.12976 -0.00372 0.000001000.00000 158 D70 -0.12492 -0.00659 0.000001000.00000 159 D71 -0.12543 0.01061 0.000001000.00000 160 D72 -0.04955 -0.08822 0.000001000.00000 161 D73 0.03920 -0.06666 0.000001000.00000 162 D74 -0.02362 -0.10287 0.000001000.00000 163 D75 -0.09017 -0.07430 0.000001000.00000 164 D76 -0.00141 -0.05274 0.000001000.00000 165 D77 -0.06423 -0.08895 0.000001000.00000 166 D78 0.01628 -0.08191 0.000001000.00000 167 D79 0.10504 -0.06035 0.000001000.00000 168 D80 0.04222 -0.09656 0.000001000.00000 169 D81 0.01240 -0.16981 0.000001000.00000 170 D82 0.00698 -0.08196 0.000001000.00000 171 D83 0.01980 0.01716 0.000001000.00000 172 D84 0.01119 -0.00038 0.000001000.00000 173 D85 0.00955 0.00109 0.000001000.00000 174 D86 0.01539 0.04101 0.000001000.00000 175 D87 0.00677 0.02348 0.000001000.00000 176 D88 0.00514 0.02494 0.000001000.00000 177 D89 0.00943 0.03681 0.000001000.00000 178 D90 0.00081 0.01928 0.000001000.00000 179 D91 -0.00082 0.02074 0.000001000.00000 180 D92 0.08907 0.02344 0.000001000.00000 181 D93 0.09782 0.01061 0.000001000.00000 182 D94 0.00890 -0.03815 0.000001000.00000 183 D95 -0.11722 -0.12140 0.000001000.00000 184 D96 0.14384 0.14134 0.000001000.00000 185 D97 0.01772 0.05809 0.000001000.00000 186 D98 -0.13504 -0.10419 0.000001000.00000 187 D99 -0.14491 -0.07904 0.000001000.00000 188 D100 0.09095 0.02741 0.000001000.00000 189 D101 0.10964 0.02062 0.000001000.00000 190 D102 0.00212 -0.04926 0.000001000.00000 191 D103 -0.00703 -0.02093 0.000001000.00000 192 D104 0.02029 -0.04978 0.000001000.00000 193 D105 0.01114 -0.02146 0.000001000.00000 194 D106 -0.07997 -0.08527 0.000001000.00000 195 D107 -0.10525 -0.05349 0.000001000.00000 RFO step: Lambda0=1.874744794D-04 Lambda=-1.05420892D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01802035 RMS(Int)= 0.00034314 Iteration 2 RMS(Cart)= 0.00035991 RMS(Int)= 0.00015265 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00015265 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25804 -0.00058 0.00000 -0.00226 -0.00226 2.25578 R2 2.27036 -0.00089 0.00000 -0.00452 -0.00452 2.26584 R3 2.74660 0.00132 0.00000 -0.00566 -0.00576 2.74083 R4 2.67092 0.00138 0.00000 0.01446 0.01452 2.68544 R5 2.58000 -0.00070 0.00000 0.00003 -0.00009 2.57991 R6 2.87803 0.00060 0.00000 0.00550 0.00548 2.88351 R7 2.92564 -0.00147 0.00000 -0.00315 -0.00312 2.92251 R8 2.66184 0.00000 0.00000 -0.00098 -0.00102 2.66082 R9 2.03269 0.00000 0.00000 -0.00049 -0.00049 2.03220 R10 2.04299 -0.00131 0.00000 -0.00750 -0.00748 2.03551 R11 2.91174 -0.00009 0.00000 -0.00993 -0.01002 2.90173 R12 2.87765 -0.00177 0.00000 -0.00626 -0.00609 2.87156 R13 3.72886 -0.00006 0.00000 -0.02019 -0.02031 3.70855 R14 2.72151 -0.00114 0.00000 -0.01416 -0.01421 2.70729 R15 2.03897 -0.00096 0.00000 -0.01004 -0.01006 2.02891 R16 2.94412 0.00097 0.00000 -0.00299 -0.00303 2.94110 R17 3.18883 -0.00193 0.00000 0.00605 0.00616 3.19499 R18 4.00182 0.00084 0.00000 0.01027 0.01019 4.01201 R19 2.02765 -0.00012 0.00000 0.00006 0.00006 2.02771 R20 4.69756 0.00000 0.00000 0.00770 0.00769 4.70526 R21 4.84087 -0.00086 0.00000 -0.06441 -0.06453 4.77634 R22 2.04752 -0.00015 0.00000 -0.00004 -0.00004 2.04748 R23 2.04591 -0.00017 0.00000 -0.00122 -0.00122 2.04469 R24 2.95428 -0.00044 0.00000 -0.00387 -0.00405 2.95023 R25 2.04532 -0.00011 0.00000 -0.00022 -0.00022 2.04510 R26 2.04663 -0.00017 0.00000 -0.00051 -0.00051 2.04613 R27 3.40930 0.00275 0.00000 -0.03778 -0.03755 3.37175 R28 2.72618 0.00030 0.00000 -0.01785 -0.01744 2.70874 R29 2.03700 0.00320 0.00000 0.02217 0.02227 2.05927 A1 2.08149 -0.00051 0.00000 0.00208 0.00201 2.08350 A2 2.37100 0.00023 0.00000 -0.00189 -0.00196 2.36905 A3 1.82995 0.00029 0.00000 -0.00020 -0.00007 1.82988 A4 2.16714 0.00006 0.00000 -0.00165 -0.00165 2.16548 A5 2.24276 0.00033 0.00000 0.00348 0.00349 2.24625 A6 1.87309 -0.00038 0.00000 -0.00184 -0.00186 1.87123 A7 1.94919 0.00021 0.00000 0.00053 0.00047 1.94966 A8 2.00384 -0.00114 0.00000 -0.00821 -0.00817 1.99566 A9 2.10552 0.00041 0.00000 0.00068 0.00067 2.10619 A10 2.10891 0.00060 0.00000 0.00737 0.00734 2.11625 A11 1.95391 -0.00036 0.00000 -0.00841 -0.00852 1.94539 A12 1.93546 0.00169 0.00000 0.01614 0.01611 1.95157 A13 1.67768 -0.00132 0.00000 -0.02112 -0.02118 1.65650 A14 0.67604 -0.00264 0.00000 -0.00568 -0.00559 0.67046 A15 1.95932 -0.00015 0.00000 0.00811 0.00799 1.96731 A16 1.97917 0.00093 0.00000 0.00330 0.00308 1.98226 A17 1.94082 -0.00088 0.00000 -0.00153 -0.00118 1.93964 A18 2.36249 -0.00021 0.00000 0.02115 0.02112 2.38360 A19 2.01963 0.00004 0.00000 -0.00086 -0.00099 2.01864 A20 1.90343 0.00023 0.00000 0.01653 0.01645 1.91987 A21 1.88441 -0.00089 0.00000 -0.00826 -0.00815 1.87627 A22 2.38615 -0.00012 0.00000 -0.00523 -0.00513 2.38102 A23 1.97937 -0.00017 0.00000 0.00378 0.00367 1.98304 A24 1.90657 0.00011 0.00000 -0.00531 -0.00539 1.90118 A25 1.74889 0.00071 0.00000 -0.00791 -0.00783 1.74106 A26 1.40406 0.00014 0.00000 -0.01936 -0.01932 1.38473 A27 1.99640 0.00132 0.00000 0.00737 0.00703 2.00343 A28 2.10771 -0.00042 0.00000 -0.00846 -0.00878 2.09892 A29 2.14948 -0.00089 0.00000 -0.00981 -0.01013 2.13935 A30 1.89012 -0.00054 0.00000 -0.00638 -0.00631 1.88381 A31 1.89547 0.00105 0.00000 0.00755 0.00757 1.90305 A32 1.93691 -0.00043 0.00000 0.00354 0.00337 1.94028 A33 1.87843 -0.00016 0.00000 -0.00362 -0.00363 1.87480 A34 1.93106 0.00070 0.00000 -0.00108 -0.00102 1.93004 A35 1.93019 -0.00061 0.00000 -0.00019 -0.00019 1.93000 A36 1.92678 0.00022 0.00000 -0.00271 -0.00293 1.92385 A37 1.88919 0.00048 0.00000 0.00957 0.00963 1.89882 A38 1.92071 -0.00055 0.00000 -0.00687 -0.00679 1.91393 A39 1.92167 -0.00016 0.00000 -0.00175 -0.00163 1.92004 A40 1.92279 -0.00006 0.00000 0.00210 0.00209 1.92487 A41 1.88188 0.00008 0.00000 -0.00019 -0.00021 1.88167 A42 2.29648 -0.00041 0.00000 0.00042 -0.00042 2.29606 A43 1.51228 0.00032 0.00000 0.01766 0.01760 1.52988 A44 1.95171 -0.00130 0.00000 -0.00288 -0.00323 1.94848 A45 1.26004 -0.00042 0.00000 0.00340 0.00325 1.26329 A46 1.97187 0.00184 0.00000 0.02115 0.02095 1.99282 A47 3.46398 -0.00098 0.00000 0.01478 0.01437 3.47836 A48 1.64133 0.00085 0.00000 0.03982 0.03971 1.68103 A49 0.82531 -0.00079 0.00000 0.00469 0.00477 0.83008 A50 0.99643 -0.00038 0.00000 0.01391 0.01406 1.01049 A51 2.09123 0.00066 0.00000 0.03945 0.03945 2.13068 A52 1.79847 0.00117 0.00000 0.00473 0.00478 1.80325 A53 1.92236 -0.00059 0.00000 -0.01052 -0.01064 1.91172 A54 1.90450 -0.00142 0.00000 -0.01615 -0.01635 1.88815 A55 1.70176 0.00033 0.00000 -0.00531 -0.00542 1.69634 A56 3.72083 0.00059 0.00000 -0.00579 -0.00586 3.71497 A57 4.06842 -0.00009 0.00000 0.01678 0.01694 4.08537 A58 0.91085 -0.00111 0.00000 0.00004 0.00011 0.91096 A59 1.16209 -0.00117 0.00000 -0.00843 -0.00836 1.15374 D1 3.08792 0.00054 0.00000 0.02044 0.02037 3.10829 D2 -0.01862 0.00022 0.00000 0.02072 0.02081 0.00219 D3 -0.47982 0.00031 0.00000 0.04641 0.04631 -0.43351 D4 -1.57100 0.00037 0.00000 0.02355 0.02351 -1.54748 D5 3.07086 -0.00048 0.00000 -0.01627 -0.01619 3.05467 D6 2.61787 0.00069 0.00000 0.04620 0.04590 2.66376 D7 1.52669 0.00075 0.00000 0.02333 0.02310 1.54979 D8 -0.11463 -0.00010 0.00000 -0.01649 -0.01661 -0.13124 D9 -3.02753 0.00014 0.00000 -0.01849 -0.01873 -3.04626 D10 0.13424 -0.00023 0.00000 -0.01767 -0.01770 0.11655 D11 0.85293 0.00007 0.00000 -0.00027 -0.00061 0.85232 D12 2.97095 -0.00041 0.00000 0.00690 0.00704 2.97800 D13 -1.09747 -0.00033 0.00000 -0.00988 -0.00990 -1.10737 D14 -2.31000 0.00046 0.00000 -0.00122 -0.00178 -2.31178 D15 -0.19197 -0.00002 0.00000 0.00596 0.00587 -0.18611 D16 2.02279 0.00006 0.00000 -0.01083 -0.01108 2.01171 D17 3.05578 -0.00044 0.00000 -0.00094 -0.00109 3.05469 D18 0.85265 -0.00129 0.00000 -0.01781 -0.01775 0.83490 D19 -1.16294 -0.00019 0.00000 -0.01095 -0.01101 -1.17394 D20 -1.55316 -0.00062 0.00000 -0.03709 -0.03709 -1.59025 D21 0.29042 -0.00018 0.00000 -0.00204 -0.00216 0.28826 D22 -1.91270 -0.00103 0.00000 -0.01890 -0.01882 -1.93153 D23 2.35489 0.00007 0.00000 -0.01204 -0.01208 2.34281 D24 1.96466 -0.00036 0.00000 -0.03818 -0.03816 1.92650 D25 0.11464 0.00077 0.00000 0.01717 0.01715 0.13179 D26 3.00518 0.00072 0.00000 -0.02948 -0.02945 2.97573 D27 2.87920 0.00047 0.00000 0.01669 0.01664 2.89584 D28 -0.51344 0.00042 0.00000 -0.02996 -0.02997 -0.54341 D29 -0.82429 0.00106 0.00000 -0.00826 -0.00819 -0.83248 D30 -2.92874 0.00082 0.00000 -0.01048 -0.01046 -2.93919 D31 1.30186 0.00076 0.00000 -0.01198 -0.01197 1.28990 D32 -3.02441 0.00032 0.00000 -0.01601 -0.01598 -3.04040 D33 1.15433 0.00009 0.00000 -0.01824 -0.01825 1.13608 D34 -0.89826 0.00002 0.00000 -0.01973 -0.01976 -0.91801 D35 1.02048 -0.00009 0.00000 -0.02584 -0.02578 0.99470 D36 -1.08397 -0.00033 0.00000 -0.02807 -0.02804 -1.11201 D37 -3.13655 -0.00039 0.00000 -0.02956 -0.02955 3.11708 D38 -0.18369 -0.00099 0.00000 -0.01345 -0.01334 -0.19703 D39 -2.28813 -0.00123 0.00000 -0.01568 -0.01561 -2.30374 D40 1.94247 -0.00129 0.00000 -0.01717 -0.01712 1.92535 D41 -1.47192 0.00052 0.00000 -0.04735 -0.04736 -1.51928 D42 -0.27695 0.00083 0.00000 -0.01735 -0.01724 -0.29419 D43 1.25696 0.00075 0.00000 0.01153 0.01192 1.26888 D44 0.57245 -0.00029 0.00000 -0.06725 -0.06737 0.50508 D45 1.76742 0.00003 0.00000 -0.03725 -0.03725 1.73017 D46 -2.98186 -0.00006 0.00000 -0.00838 -0.00809 -2.98995 D47 2.80002 -0.00047 0.00000 -0.05475 -0.05486 2.74516 D48 -2.28819 -0.00015 0.00000 -0.02475 -0.02474 -2.31293 D49 -0.75428 -0.00024 0.00000 0.00413 0.00442 -0.74987 D50 2.69212 -0.00024 0.00000 -0.03396 -0.03412 2.65800 D51 1.58952 -0.00001 0.00000 -0.02200 -0.02197 1.56755 D52 2.98277 0.00016 0.00000 -0.01201 -0.01191 2.97086 D53 0.09901 0.00012 0.00000 0.03559 0.03560 0.13461 D54 -1.04428 0.00017 0.00000 0.00747 0.00756 -1.03672 D55 2.35514 0.00014 0.00000 0.05507 0.05507 2.41021 D56 0.84074 0.00068 0.00000 0.00199 0.00207 0.84281 D57 -2.04302 0.00065 0.00000 0.04959 0.04958 -1.99345 D58 0.63745 0.00060 0.00000 -0.00631 -0.00628 0.63117 D59 -2.24632 0.00056 0.00000 0.04129 0.04123 -2.20509 D60 3.11706 -0.00040 0.00000 -0.03655 -0.03658 3.08048 D61 -1.13102 -0.00032 0.00000 -0.04024 -0.04026 -1.17128 D62 0.99424 -0.00065 0.00000 -0.03325 -0.03329 0.96095 D63 -0.88798 -0.00028 0.00000 -0.02032 -0.02028 -0.90826 D64 1.14712 -0.00019 0.00000 -0.02400 -0.02396 1.12316 D65 -3.01080 -0.00053 0.00000 -0.01702 -0.01699 -3.02779 D66 1.14148 0.00019 0.00000 -0.02946 -0.02952 1.11196 D67 -3.10660 0.00028 0.00000 -0.03314 -0.03320 -3.13980 D68 -0.98135 -0.00006 0.00000 -0.02616 -0.02623 -1.00757 D69 0.73831 -0.00035 0.00000 -0.02666 -0.02663 0.71168 D70 2.77341 -0.00026 0.00000 -0.03034 -0.03031 2.74310 D71 -1.38452 -0.00060 0.00000 -0.02336 -0.02334 -1.40785 D72 1.35273 -0.00003 0.00000 0.00925 0.00934 1.36207 D73 -0.71194 -0.00090 0.00000 -0.01130 -0.01121 -0.72315 D74 -2.86374 -0.00022 0.00000 0.01050 0.01049 -2.85326 D75 -0.85698 0.00045 0.00000 0.01943 0.01949 -0.83749 D76 -2.92165 -0.00042 0.00000 -0.00113 -0.00107 -2.92271 D77 1.20973 0.00026 0.00000 0.02067 0.02063 1.23036 D78 -2.94031 0.00023 0.00000 0.02125 0.02136 -2.91895 D79 1.27821 -0.00063 0.00000 0.00070 0.00080 1.27902 D80 -0.87360 0.00005 0.00000 0.02250 0.02250 -0.85110 D81 0.39039 -0.00025 0.00000 0.01396 0.01395 0.40434 D82 2.27035 0.00023 0.00000 0.01683 0.01689 2.28724 D83 -0.04922 -0.00090 0.00000 0.02807 0.02810 -0.02113 D84 2.03567 -0.00027 0.00000 0.03712 0.03714 2.07281 D85 -2.17416 -0.00031 0.00000 0.03710 0.03716 -2.13700 D86 -2.14790 -0.00040 0.00000 0.03448 0.03449 -2.11341 D87 -0.06300 0.00023 0.00000 0.04353 0.04354 -0.01947 D88 2.01036 0.00019 0.00000 0.04351 0.04355 2.05391 D89 2.05561 -0.00027 0.00000 0.03981 0.03979 2.09540 D90 -2.14268 0.00036 0.00000 0.04886 0.04883 -2.09385 D91 -0.06932 0.00032 0.00000 0.04883 0.04885 -0.02047 D92 2.37035 -0.00046 0.00000 -0.01014 -0.01067 2.35967 D93 1.90082 -0.00014 0.00000 -0.01350 -0.01381 1.88701 D94 0.18787 0.00004 0.00000 0.00664 0.00671 0.19458 D95 2.42812 0.00076 0.00000 0.04781 0.04775 2.47587 D96 -2.62461 -0.00020 0.00000 -0.03981 -0.04001 -2.66462 D97 -0.38436 0.00053 0.00000 0.00137 0.00103 -0.38334 D98 2.24903 0.00017 0.00000 0.04436 0.04413 2.29316 D99 2.03405 0.00052 0.00000 0.04367 0.04342 2.07747 D100 2.70492 -0.00091 0.00000 -0.01468 -0.01496 2.68996 D101 2.46160 -0.00069 0.00000 -0.01931 -0.01953 2.44207 D102 -1.61505 -0.00094 0.00000 0.00792 0.00801 -1.60704 D103 -1.94519 -0.00078 0.00000 0.01196 0.01205 -1.93314 D104 -1.85517 -0.00065 0.00000 0.00158 0.00167 -1.85350 D105 -2.18531 -0.00049 0.00000 0.00562 0.00571 -2.17960 D106 2.19265 0.00069 0.00000 0.03787 0.03770 2.23035 D107 1.76163 0.00065 0.00000 0.03477 0.03470 1.79633 Item Value Threshold Converged? Maximum Force 0.003204 0.000450 NO RMS Force 0.000739 0.000300 NO Maximum Displacement 0.104827 0.001800 NO RMS Displacement 0.017968 0.001200 NO Predicted change in Energy=-4.754914D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.457944 0.973594 -1.373783 2 8 0 0.537123 5.472567 -1.072284 3 6 0 0.939984 4.368936 -0.832752 4 6 0 0.821520 2.047223 -0.999524 5 8 0 0.204034 3.220378 -1.325509 6 6 0 4.046818 3.893256 -1.268129 7 6 0 3.462473 4.380107 0.078444 8 6 0 3.537862 1.756621 -0.318252 9 6 0 4.146339 2.493647 -1.385491 10 1 0 4.646656 4.548052 -1.874684 11 1 0 4.393463 2.046368 -2.329014 12 1 0 3.459832 0.696705 -0.470616 13 1 0 3.486945 5.454370 0.153310 14 6 0 4.193980 2.144937 1.038575 15 1 0 3.669196 1.617291 1.826052 16 1 0 5.219746 1.800721 1.045877 17 6 0 4.130848 3.686907 1.274517 18 1 0 3.557681 3.901823 2.166982 19 1 0 5.127266 4.086046 1.416705 20 6 0 2.072465 3.819906 -0.172824 21 1 0 2.922677 3.878336 -1.740397 22 6 0 1.989297 2.391940 -0.079847 23 1 0 1.815716 1.961908 0.906272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.509759 0.000000 3 C 3.471804 1.199030 0.000000 4 C 1.193707 3.437899 2.330707 0.000000 5 O 2.261601 2.290726 1.450385 1.365228 0.000000 6 C 4.627700 3.853639 3.173049 3.725927 3.901672 7 C 4.768698 3.327959 2.682043 3.684969 3.732757 8 C 3.348607 4.835416 3.719929 2.815510 3.777772 9 C 3.989355 4.690256 3.755389 3.376786 4.009178 10 H 5.529282 4.287988 3.854494 4.653140 4.669176 11 H 4.189465 5.309385 4.422628 3.811341 4.465046 12 H 3.147016 5.631437 4.468339 3.010703 4.207135 13 H 5.619983 3.194349 2.938962 4.476848 4.237350 14 C 4.598856 5.376007 4.363087 3.941685 4.760791 15 H 4.578801 5.750946 4.699934 4.034597 4.950713 16 H 5.404965 6.316329 5.333042 4.856832 5.726802 17 C 5.278805 4.648754 3.884245 4.337220 4.732616 18 H 5.542554 4.699346 4.008608 4.577431 4.889663 19 H 6.267116 5.402492 4.761661 5.341761 5.701520 20 C 3.485752 2.428496 1.421074 2.321788 2.275774 21 H 3.827118 2.945983 2.235079 2.883873 2.827731 22 C 2.455813 3.547393 2.361448 1.525890 2.329194 23 H 2.831776 4.227790 3.095948 2.151224 3.026898 6 7 8 9 10 6 C 0.000000 7 C 1.546527 0.000000 8 C 2.393013 2.654380 0.000000 9 C 1.408043 2.483851 1.432637 0.000000 10 H 1.075394 2.290242 3.382896 2.170301 0.000000 11 H 2.157924 3.479790 2.204352 1.073017 2.555180 12 H 3.346419 3.724101 1.073651 2.130091 4.267649 13 H 2.184267 1.077146 3.728043 3.401263 2.505814 14 C 2.898131 2.540264 1.556361 2.449482 3.803545 15 H 3.859608 3.275671 2.152836 3.362985 4.820812 16 H 3.333030 3.267594 2.165993 2.746616 4.050424 17 C 2.552389 1.535527 2.571876 2.915434 3.305313 18 H 3.469772 2.144717 3.283089 3.866464 4.235392 19 H 2.900494 2.156143 3.310966 3.369014 3.358225 20 C 2.259014 1.519567 2.534892 2.744171 3.170644 21 H 1.219406 1.962482 2.627283 1.881667 1.854362 22 C 2.810580 2.479538 1.690716 2.523466 3.864171 23 H 3.665507 3.040525 2.123062 3.311605 4.736674 11 12 13 14 15 11 H 0.000000 12 H 2.479295 0.000000 13 H 4.312561 4.798478 0.000000 14 C 3.374932 2.216756 3.497991 0.000000 15 H 4.239486 2.483142 4.189803 1.083480 0.000000 16 H 3.483242 2.572139 4.141066 1.082004 1.745430 17 C 3.968094 3.526622 2.189895 1.561194 2.191032 18 H 4.935101 4.152021 2.543675 2.182849 2.312521 19 H 4.327720 4.222552 2.481759 2.186758 2.896254 20 C 3.630650 3.430430 2.185999 2.962066 3.375879 21 H 2.421939 3.467514 2.527530 3.513341 4.288259 22 C 3.310316 2.277937 3.416985 2.484453 2.656048 23 H 4.137510 2.489915 3.944268 2.388963 2.097651 16 17 18 19 20 16 H 0.000000 17 C 2.189902 0.000000 18 H 2.904129 1.082222 0.000000 19 H 2.317062 1.082764 1.749415 0.000000 20 C 3.932902 2.519807 2.772593 3.453874 0.000000 21 H 4.166093 3.253617 3.958710 3.856247 1.784253 22 C 3.471685 2.845607 3.128548 3.867365 1.433404 23 H 3.410702 2.910509 2.896049 3.967224 2.163914 21 22 23 21 H 0.000000 22 C 2.416194 0.000000 23 H 3.450060 1.089719 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.968374 2.287544 0.021452 2 8 0 -2.088694 -2.220045 -0.049847 3 6 0 -1.551629 -1.154148 -0.164291 4 6 0 -1.565538 1.176448 -0.146250 5 8 0 -2.338175 0.056964 -0.029491 6 6 0 1.194810 -0.802653 1.385472 7 6 0 1.121744 -1.343539 -0.061541 8 6 0 1.222263 1.292843 0.230202 9 6 0 1.338405 0.595117 1.476050 10 1 0 1.479933 -1.446628 2.198167 11 1 0 1.246554 1.087753 2.424858 12 1 0 1.165384 2.362709 0.300052 13 1 0 1.099236 -2.420306 -0.079139 14 6 0 2.308041 0.789749 -0.764907 15 1 0 2.151063 1.292102 -1.711970 16 1 0 3.283733 1.082993 -0.400536 17 6 0 2.232572 -0.759067 -0.946017 18 1 0 2.019394 -1.001168 -1.979044 19 1 0 3.180753 -1.213845 -0.688128 20 6 0 -0.220429 -0.702441 -0.372424 21 1 0 -0.020524 -0.704225 1.400594 22 6 0 -0.165773 0.719327 -0.546301 23 1 0 0.069635 1.095090 -1.541727 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2841122 0.8354160 0.6269949 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.5744628025 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.88D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\final project\Dielsalder_react_prod_ENDO_Qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 -0.001023 -0.001527 -0.006078 Ang= -0.73 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.538284021 A.U. after 15 cycles NFock= 15 Conv=0.44D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000013073 -0.000560122 -0.000093971 2 8 -0.000599465 0.001760867 -0.000287433 3 6 0.002562648 -0.001599585 0.001926325 4 6 0.000996332 0.000429069 0.000056814 5 8 -0.000169352 -0.000354465 0.000095783 6 6 0.002091792 0.000179702 0.001427841 7 6 -0.003028083 0.000395334 -0.000371626 8 6 0.000638410 0.000880481 0.001508131 9 6 0.000360359 -0.000701864 -0.004332532 10 1 0.000986491 0.000337025 0.000244763 11 1 0.000833816 -0.000332198 0.000196656 12 1 0.001026049 -0.003001394 -0.000196449 13 1 -0.000476124 0.001135284 0.000581284 14 6 0.001058089 -0.001185917 0.001104411 15 1 0.000132226 0.000002233 0.000156995 16 1 0.000242853 0.000017257 -0.000398214 17 6 0.000906800 -0.000289553 0.000080595 18 1 0.000093268 0.000610440 -0.000233589 19 1 0.000489345 -0.000663415 0.000037919 20 6 -0.005487375 0.007012282 0.002677787 21 1 0.000405812 -0.001979024 -0.003956267 22 6 -0.003051566 -0.003288813 0.003418151 23 1 -0.000025398 0.001196376 -0.003643374 ------------------------------------------------------------------- Cartesian Forces: Max 0.007012282 RMS 0.001823721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003702639 RMS 0.000757055 Search for a saddle point. Step number 110 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 104 105 106 109 110 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02556 0.00329 0.00487 0.01152 0.01325 Eigenvalues --- 0.01527 0.01659 0.01963 0.02076 0.02394 Eigenvalues --- 0.02543 0.02756 0.02955 0.03360 0.03608 Eigenvalues --- 0.03806 0.03965 0.04113 0.04287 0.04378 Eigenvalues --- 0.04840 0.04969 0.05634 0.06146 0.06545 Eigenvalues --- 0.06764 0.07779 0.08062 0.08419 0.09607 Eigenvalues --- 0.10986 0.11798 0.12165 0.12216 0.13997 Eigenvalues --- 0.14596 0.15851 0.17269 0.18299 0.19750 Eigenvalues --- 0.22575 0.23382 0.23699 0.24829 0.25683 Eigenvalues --- 0.26817 0.27720 0.28205 0.29398 0.29518 Eigenvalues --- 0.29670 0.30086 0.30735 0.31148 0.34204 Eigenvalues --- 0.35215 0.35643 0.35806 0.36428 0.45697 Eigenvalues --- 0.57447 0.85698 0.872601000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R27 D41 D38 D40 D39 1 0.31642 0.21981 -0.20576 -0.19084 -0.18482 D44 D47 A14 D51 D81 1 0.17495 0.17284 -0.17133 0.16559 -0.16146 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00112 -0.00211 0.00004 -0.02556 2 R2 0.00086 0.00006 -0.00071 0.00329 3 R3 -0.02383 0.00660 -0.00023 0.00487 4 R4 0.01070 -0.00193 -0.00016 0.01152 5 R5 -0.01878 -0.01077 -0.00012 0.01325 6 R6 0.00329 0.00769 -0.00041 0.01527 7 R7 -0.00832 0.00107 -0.00014 0.01659 8 R8 -0.02373 0.02573 -0.00033 0.01963 9 R9 0.00084 -0.00178 0.00019 0.02076 10 R10 -0.00784 0.01437 -0.00106 0.02394 11 R11 0.00486 -0.02624 0.00023 0.02543 12 R12 -0.02651 0.02162 -0.00045 0.02756 13 R13 -0.24441 -0.10529 0.00088 0.02955 14 R14 -0.00786 -0.04169 0.00109 0.03360 15 R15 0.01016 -0.01702 0.00045 0.03608 16 R16 -0.04139 0.01713 -0.00034 0.03806 17 R17 -0.22014 0.03502 -0.00002 0.03965 18 R18 -0.17572 0.09848 0.00075 0.04113 19 R19 0.00096 0.00131 -0.00025 0.04287 20 R20 -0.27717 0.04994 0.00025 0.04378 21 R21 -0.23420 -0.15231 -0.00007 0.04840 22 R22 0.00169 0.00227 -0.00029 0.04969 23 R23 0.00178 -0.00156 -0.00003 0.05634 24 R24 -0.05431 0.01109 -0.00088 0.06146 25 R25 0.00175 -0.00037 -0.00074 0.06545 26 R26 0.00174 0.00041 -0.00113 0.06764 27 R27 -0.04999 0.31642 0.00029 0.07779 28 R28 0.07905 -0.03375 0.00027 0.08062 29 R29 -0.04312 0.00905 -0.00004 0.08419 30 A1 -0.01429 -0.00670 -0.00156 0.09607 31 A2 -0.01250 -0.00223 -0.00048 0.10986 32 A3 0.02628 0.00955 0.00016 0.11798 33 A4 -0.01394 0.01755 -0.00059 0.12165 34 A5 -0.00675 -0.00412 0.00018 0.12216 35 A6 0.02034 -0.01256 0.00257 0.13997 36 A7 -0.00153 -0.00708 -0.00241 0.14596 37 A8 -0.02090 -0.02746 0.00048 0.15851 38 A9 0.02154 -0.00681 -0.00166 0.17269 39 A10 0.00064 -0.02813 0.00328 0.18299 40 A11 -0.01817 -0.02459 0.00260 0.19750 41 A12 -0.00167 0.05338 0.00193 0.22575 42 A13 0.12355 -0.03641 0.00085 0.23382 43 A14 0.10450 -0.17133 -0.00103 0.23699 44 A15 -0.02613 -0.01690 -0.00388 0.24829 45 A16 0.05429 0.00721 -0.00015 0.25683 46 A17 -0.11116 0.01752 0.00242 0.26817 47 A18 0.04795 0.01578 0.00013 0.27720 48 A19 -0.01614 0.01452 -0.00058 0.28205 49 A20 0.04756 0.01924 -0.00099 0.29398 50 A21 0.13396 -0.06717 0.00070 0.29518 51 A22 0.14639 -0.05931 -0.00017 0.29670 52 A23 -0.04456 -0.00151 0.00011 0.30086 53 A24 -0.04344 0.01671 -0.00016 0.30735 54 A25 -0.07627 0.01282 0.00007 0.31148 55 A26 -0.09377 0.05822 0.00332 0.34204 56 A27 -0.01797 0.02597 -0.00053 0.35215 57 A28 0.00843 -0.00570 0.00074 0.35643 58 A29 0.01610 0.00324 0.00189 0.35806 59 A30 0.02100 -0.02629 0.00013 0.36428 60 A31 0.00129 0.01159 -0.00179 0.45697 61 A32 -0.03658 0.01352 0.00393 0.57447 62 A33 -0.00601 0.00382 -0.00093 0.85698 63 A34 0.00378 -0.00502 0.00206 0.87260 64 A35 0.01760 0.00162 0.000001000.00000 65 A36 0.01198 -0.01387 0.000001000.00000 66 A37 -0.01275 -0.00047 0.000001000.00000 67 A38 0.00531 0.00938 0.000001000.00000 68 A39 -0.00235 -0.00985 0.000001000.00000 69 A40 -0.00472 0.01425 0.000001000.00000 70 A41 0.00219 0.00077 0.000001000.00000 71 A42 0.02295 -0.04687 0.000001000.00000 72 A43 -0.07143 -0.04962 0.000001000.00000 73 A44 -0.03198 -0.00600 0.000001000.00000 74 A45 -0.07935 -0.13246 0.000001000.00000 75 A46 -0.03935 -0.00749 0.000001000.00000 76 A47 -0.10341 -0.05562 0.000001000.00000 77 A48 0.00837 -0.00535 0.000001000.00000 78 A49 0.03442 -0.00672 0.000001000.00000 79 A50 0.06662 0.02602 0.000001000.00000 80 A51 -0.09900 -0.09719 0.000001000.00000 81 A52 -0.01531 0.01679 0.000001000.00000 82 A53 0.04679 0.00449 0.000001000.00000 83 A54 0.00067 0.02469 0.000001000.00000 84 A55 0.02468 0.03860 0.000001000.00000 85 A56 0.03148 0.02127 0.000001000.00000 86 A57 -0.07041 -0.02323 0.000001000.00000 87 A58 -0.03637 -0.02379 0.000001000.00000 88 A59 -0.00044 -0.00107 0.000001000.00000 89 D1 -0.00302 -0.11753 0.000001000.00000 90 D2 0.00913 -0.13193 0.000001000.00000 91 D3 -0.18349 -0.13577 0.000001000.00000 92 D4 0.01225 0.07982 0.000001000.00000 93 D5 0.00388 0.08516 0.000001000.00000 94 D6 -0.19846 -0.11784 0.000001000.00000 95 D7 -0.00272 0.09774 0.000001000.00000 96 D8 -0.01110 0.10309 0.000001000.00000 97 D9 -0.01431 0.14671 0.000001000.00000 98 D10 0.00172 0.10659 0.000001000.00000 99 D11 0.08837 -0.06839 0.000001000.00000 100 D12 0.00970 -0.08491 0.000001000.00000 101 D13 0.08011 -0.06168 0.000001000.00000 102 D14 0.07126 -0.02547 0.000001000.00000 103 D15 -0.00741 -0.04198 0.000001000.00000 104 D16 0.06300 -0.01875 0.000001000.00000 105 D17 -0.02667 -0.03272 0.000001000.00000 106 D18 0.02422 -0.03292 0.000001000.00000 107 D19 0.08888 -0.04995 0.000001000.00000 108 D20 0.02240 -0.12727 0.000001000.00000 109 D21 -0.02979 0.14572 0.000001000.00000 110 D22 0.02110 0.14552 0.000001000.00000 111 D23 0.08576 0.12849 0.000001000.00000 112 D24 0.01928 0.05117 0.000001000.00000 113 D25 -0.03694 0.02424 0.000001000.00000 114 D26 -0.01143 0.10706 0.000001000.00000 115 D27 -0.02888 -0.15028 0.000001000.00000 116 D28 -0.00338 -0.06746 0.000001000.00000 117 D29 -0.03231 0.02120 0.000001000.00000 118 D30 -0.02874 0.04215 0.000001000.00000 119 D31 -0.02699 0.03612 0.000001000.00000 120 D32 0.01472 0.02450 0.000001000.00000 121 D33 0.01829 0.04544 0.000001000.00000 122 D34 0.02004 0.03941 0.000001000.00000 123 D35 0.05654 0.01386 0.000001000.00000 124 D36 0.06011 0.03480 0.000001000.00000 125 D37 0.06186 0.02877 0.000001000.00000 126 D38 0.10069 -0.20576 0.000001000.00000 127 D39 0.10426 -0.18482 0.000001000.00000 128 D40 0.10601 -0.19084 0.000001000.00000 129 D41 0.12762 0.21981 0.000001000.00000 130 D42 -0.07764 0.03676 0.000001000.00000 131 D43 -0.06192 -0.00550 0.000001000.00000 132 D44 0.18891 0.17495 0.000001000.00000 133 D45 -0.01635 -0.00810 0.000001000.00000 134 D46 -0.00063 -0.05036 0.000001000.00000 135 D47 0.10263 0.17284 0.000001000.00000 136 D48 -0.10264 -0.01020 0.000001000.00000 137 D49 -0.08692 -0.05247 0.000001000.00000 138 D50 -0.05980 -0.05139 0.000001000.00000 139 D51 -0.15428 0.16559 0.000001000.00000 140 D52 0.02643 -0.00300 0.000001000.00000 141 D53 0.00192 -0.08639 0.000001000.00000 142 D54 -0.00644 0.02582 0.000001000.00000 143 D55 -0.03096 -0.05757 0.000001000.00000 144 D56 -0.00857 0.01681 0.000001000.00000 145 D57 -0.03309 -0.06658 0.000001000.00000 146 D58 -0.02895 0.10781 0.000001000.00000 147 D59 -0.05347 0.02441 0.000001000.00000 148 D60 0.00267 -0.05140 0.000001000.00000 149 D61 0.00770 -0.05505 0.000001000.00000 150 D62 0.00684 -0.03639 0.000001000.00000 151 D63 -0.01570 -0.01502 0.000001000.00000 152 D64 -0.01066 -0.01867 0.000001000.00000 153 D65 -0.01152 -0.00001 0.000001000.00000 154 D66 -0.12748 0.01111 0.000001000.00000 155 D67 -0.12244 0.00746 0.000001000.00000 156 D68 -0.12331 0.02611 0.000001000.00000 157 D69 -0.12800 -0.00910 0.000001000.00000 158 D70 -0.12296 -0.01275 0.000001000.00000 159 D71 -0.12382 0.00591 0.000001000.00000 160 D72 -0.05444 -0.08859 0.000001000.00000 161 D73 0.03863 -0.06316 0.000001000.00000 162 D74 -0.02335 -0.09971 0.000001000.00000 163 D75 -0.09426 -0.07333 0.000001000.00000 164 D76 -0.00119 -0.04790 0.000001000.00000 165 D77 -0.06317 -0.08444 0.000001000.00000 166 D78 0.01018 -0.08441 0.000001000.00000 167 D79 0.10325 -0.05898 0.000001000.00000 168 D80 0.04127 -0.09552 0.000001000.00000 169 D81 0.01407 -0.16146 0.000001000.00000 170 D82 0.00621 -0.08104 0.000001000.00000 171 D83 0.02024 0.00227 0.000001000.00000 172 D84 0.01052 -0.01335 0.000001000.00000 173 D85 0.00883 -0.00972 0.000001000.00000 174 D86 0.01532 0.02976 0.000001000.00000 175 D87 0.00560 0.01414 0.000001000.00000 176 D88 0.00391 0.01778 0.000001000.00000 177 D89 0.00919 0.02718 0.000001000.00000 178 D90 -0.00053 0.01156 0.000001000.00000 179 D91 -0.00221 0.01520 0.000001000.00000 180 D92 0.09072 0.02220 0.000001000.00000 181 D93 0.09975 0.01157 0.000001000.00000 182 D94 0.00785 -0.04135 0.000001000.00000 183 D95 -0.12119 -0.13348 0.000001000.00000 184 D96 0.14734 0.14721 0.000001000.00000 185 D97 0.01830 0.05508 0.000001000.00000 186 D98 -0.13781 -0.11305 0.000001000.00000 187 D99 -0.14774 -0.09034 0.000001000.00000 188 D100 0.09197 0.03597 0.000001000.00000 189 D101 0.11104 0.02922 0.000001000.00000 190 D102 0.00017 -0.05229 0.000001000.00000 191 D103 -0.00889 -0.02586 0.000001000.00000 192 D104 0.01874 -0.05454 0.000001000.00000 193 D105 0.00967 -0.02812 0.000001000.00000 194 D106 -0.07968 -0.08840 0.000001000.00000 195 D107 -0.10592 -0.06329 0.000001000.00000 RFO step: Lambda0=7.667354591D-08 Lambda=-7.61603631D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01212232 RMS(Int)= 0.00015261 Iteration 2 RMS(Cart)= 0.00015284 RMS(Int)= 0.00005562 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00005562 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25578 0.00053 0.00000 0.00135 0.00135 2.25713 R2 2.26584 0.00188 0.00000 0.00310 0.00310 2.26894 R3 2.74083 0.00098 0.00000 0.00896 0.00900 2.74983 R4 2.68544 -0.00243 0.00000 -0.01539 -0.01541 2.67003 R5 2.57991 0.00051 0.00000 -0.00154 -0.00150 2.57840 R6 2.88351 -0.00108 0.00000 -0.00120 -0.00121 2.88230 R7 2.92251 0.00123 0.00000 0.00122 0.00123 2.92374 R8 2.66082 0.00144 0.00000 -0.00345 -0.00342 2.65739 R9 2.03220 0.00062 0.00000 0.00179 0.00179 2.03399 R10 2.03551 0.00047 0.00000 0.00260 0.00260 2.03811 R11 2.90173 0.00159 0.00000 0.00855 0.00854 2.91026 R12 2.87156 0.00040 0.00000 -0.00229 -0.00235 2.86921 R13 3.70855 0.00126 0.00000 0.02258 0.02254 3.73110 R14 2.70729 0.00266 0.00000 0.01493 0.01494 2.72223 R15 2.02891 0.00212 0.00000 0.00862 0.00862 2.03753 R16 2.94110 0.00074 0.00000 0.00495 0.00497 2.94607 R17 3.19499 0.00256 0.00000 -0.01338 -0.01338 3.18161 R18 4.01201 -0.00017 0.00000 -0.00060 -0.00071 4.01130 R19 2.02771 0.00016 0.00000 -0.00021 -0.00021 2.02749 R20 4.70526 0.00132 0.00000 0.03040 0.03045 4.73570 R21 4.77634 0.00116 0.00000 0.03738 0.03740 4.81374 R22 2.04748 0.00005 0.00000 0.00003 0.00003 2.04751 R23 2.04469 0.00022 0.00000 0.00053 0.00053 2.04523 R24 2.95023 0.00080 0.00000 0.00266 0.00268 2.95291 R25 2.04510 -0.00012 0.00000 -0.00031 -0.00031 2.04479 R26 2.04613 0.00021 0.00000 0.00038 0.00038 2.04650 R27 3.37175 0.00206 0.00000 0.03057 0.03065 3.40240 R28 2.70874 0.00370 0.00000 0.01923 0.01916 2.72790 R29 2.05927 -0.00342 0.00000 -0.01196 -0.01193 2.04734 A1 2.08350 0.00022 0.00000 -0.00369 -0.00364 2.07986 A2 2.36905 0.00007 0.00000 0.00312 0.00316 2.37221 A3 1.82988 -0.00030 0.00000 0.00058 0.00050 1.83038 A4 2.16548 0.00037 0.00000 0.00199 0.00203 2.16752 A5 2.24625 -0.00010 0.00000 -0.00276 -0.00272 2.24353 A6 1.87123 -0.00027 0.00000 0.00074 0.00066 1.87188 A7 1.94966 0.00066 0.00000 -0.00005 -0.00010 1.94956 A8 1.99566 0.00115 0.00000 0.00586 0.00590 2.00157 A9 2.10619 -0.00062 0.00000 0.00018 0.00013 2.10632 A10 2.11625 -0.00042 0.00000 -0.00305 -0.00308 2.11317 A11 1.94539 0.00009 0.00000 0.00022 0.00021 1.94560 A12 1.95157 -0.00172 0.00000 -0.00980 -0.00985 1.94172 A13 1.65650 0.00174 0.00000 0.01460 0.01461 1.67111 A14 0.67046 0.00143 0.00000 0.00449 0.00454 0.67500 A15 1.96731 0.00071 0.00000 0.00134 0.00135 1.96866 A16 1.98226 -0.00079 0.00000 -0.00365 -0.00370 1.97856 A17 1.93964 0.00001 0.00000 -0.00141 -0.00134 1.93829 A18 2.38360 -0.00052 0.00000 -0.01224 -0.01230 2.37130 A19 2.01864 -0.00013 0.00000 -0.00819 -0.00842 2.01022 A20 1.91987 -0.00023 0.00000 -0.01345 -0.01354 1.90633 A21 1.87627 0.00085 0.00000 0.00548 0.00551 1.88178 A22 2.38102 -0.00002 0.00000 0.00099 0.00102 2.38204 A23 1.98304 -0.00014 0.00000 -0.00650 -0.00676 1.97628 A24 1.90118 0.00001 0.00000 0.01599 0.01604 1.91722 A25 1.74106 -0.00030 0.00000 0.01135 0.01137 1.75243 A26 1.38473 0.00042 0.00000 0.01533 0.01536 1.40009 A27 2.00343 -0.00113 0.00000 -0.00466 -0.00482 1.99860 A28 2.09892 0.00059 0.00000 0.00870 0.00848 2.10740 A29 2.13935 0.00065 0.00000 0.00606 0.00583 2.14518 A30 1.88381 0.00038 0.00000 0.00275 0.00281 1.88662 A31 1.90305 -0.00023 0.00000 -0.00344 -0.00344 1.89961 A32 1.94028 -0.00034 0.00000 -0.00334 -0.00344 1.93684 A33 1.87480 -0.00001 0.00000 0.00239 0.00237 1.87718 A34 1.93004 -0.00018 0.00000 -0.00006 -0.00003 1.93001 A35 1.93000 0.00038 0.00000 0.00186 0.00188 1.93188 A36 1.92385 0.00087 0.00000 0.00203 0.00189 1.92574 A37 1.89882 -0.00072 0.00000 -0.00824 -0.00822 1.89061 A38 1.91393 0.00028 0.00000 0.00712 0.00719 1.92112 A39 1.92004 0.00015 0.00000 0.00162 0.00169 1.92173 A40 1.92487 -0.00075 0.00000 -0.00309 -0.00310 1.92177 A41 1.88167 0.00016 0.00000 0.00047 0.00047 1.88213 A42 2.29606 0.00054 0.00000 0.00671 0.00670 2.30275 A43 1.52988 0.00046 0.00000 0.01512 0.01512 1.54500 A44 1.94848 0.00029 0.00000 0.00209 0.00211 1.95059 A45 1.26329 -0.00013 0.00000 0.00124 0.00118 1.26448 A46 1.99282 -0.00098 0.00000 -0.00934 -0.00934 1.98348 A47 3.47836 0.00074 0.00000 0.01721 0.01723 3.49559 A48 1.68103 -0.00076 0.00000 -0.01781 -0.01779 1.66325 A49 0.83008 -0.00026 0.00000 -0.00710 -0.00706 0.82302 A50 1.01049 -0.00047 0.00000 -0.01149 -0.01143 0.99906 A51 2.13068 0.00006 0.00000 0.00242 0.00246 2.13314 A52 1.80325 -0.00041 0.00000 -0.00500 -0.00499 1.79825 A53 1.91172 -0.00002 0.00000 -0.00777 -0.00779 1.90393 A54 1.88815 0.00036 0.00000 0.00717 0.00713 1.89528 A55 1.69634 -0.00017 0.00000 0.01121 0.01123 1.70757 A56 3.71497 -0.00043 0.00000 -0.01277 -0.01278 3.70219 A57 4.08537 -0.00003 0.00000 0.01713 0.01711 4.10248 A58 0.91096 0.00111 0.00000 -0.00703 -0.00704 0.90392 A59 1.15374 0.00134 0.00000 -0.00484 -0.00493 1.14881 D1 3.10829 -0.00036 0.00000 -0.01653 -0.01654 3.09175 D2 0.00219 -0.00015 0.00000 -0.01708 -0.01709 -0.01490 D3 -0.43351 -0.00037 0.00000 0.00407 0.00407 -0.42944 D4 -1.54748 -0.00038 0.00000 -0.00971 -0.00970 -1.55718 D5 3.05467 0.00038 0.00000 0.00810 0.00809 3.06276 D6 2.66376 -0.00063 0.00000 0.00452 0.00452 2.66829 D7 1.54979 -0.00064 0.00000 -0.00926 -0.00926 1.54054 D8 -0.13124 0.00012 0.00000 0.00855 0.00853 -0.12271 D9 -3.04626 0.00018 0.00000 0.01786 0.01786 -3.02840 D10 0.11655 0.00030 0.00000 0.01926 0.01926 0.13580 D11 0.85232 -0.00009 0.00000 -0.01756 -0.01754 0.83478 D12 2.97800 0.00008 0.00000 -0.01064 -0.01066 2.96734 D13 -1.10737 0.00011 0.00000 -0.02778 -0.02777 -1.13514 D14 -2.31178 -0.00021 0.00000 -0.01897 -0.01894 -2.33073 D15 -0.18611 -0.00004 0.00000 -0.01205 -0.01206 -0.19816 D16 2.01171 -0.00001 0.00000 -0.02918 -0.02917 1.98254 D17 3.05469 0.00027 0.00000 0.00629 0.00633 3.06102 D18 0.83490 0.00063 0.00000 0.01212 0.01214 0.84705 D19 -1.17394 0.00026 0.00000 0.00942 0.00947 -1.16447 D20 -1.59025 0.00025 0.00000 0.02378 0.02383 -1.56643 D21 0.28826 0.00005 0.00000 -0.00133 -0.00131 0.28694 D22 -1.93153 0.00040 0.00000 0.00451 0.00450 -1.92703 D23 2.34281 0.00004 0.00000 0.00180 0.00182 2.34464 D24 1.92650 0.00003 0.00000 0.01616 0.01618 1.94269 D25 0.13179 -0.00082 0.00000 -0.01130 -0.01128 0.12051 D26 2.97573 -0.00037 0.00000 0.02486 0.02490 3.00063 D27 2.89584 -0.00064 0.00000 -0.00286 -0.00283 2.89301 D28 -0.54341 -0.00019 0.00000 0.03331 0.03335 -0.51006 D29 -0.83248 -0.00061 0.00000 0.00791 0.00793 -0.82455 D30 -2.93919 -0.00088 0.00000 0.00986 0.00987 -2.92932 D31 1.28990 -0.00081 0.00000 0.01001 0.01002 1.29991 D32 -3.04040 0.00011 0.00000 0.01453 0.01456 -3.02584 D33 1.13608 -0.00016 0.00000 0.01648 0.01650 1.15257 D34 -0.91801 -0.00009 0.00000 0.01664 0.01664 -0.90137 D35 0.99470 0.00059 0.00000 0.01960 0.01963 1.01432 D36 -1.11201 0.00033 0.00000 0.02156 0.02156 -1.09045 D37 3.11708 0.00039 0.00000 0.02171 0.02171 3.13879 D38 -0.19703 0.00000 0.00000 0.01242 0.01247 -0.18456 D39 -2.30374 -0.00026 0.00000 0.01437 0.01441 -2.28933 D40 1.92535 -0.00020 0.00000 0.01452 0.01456 1.93991 D41 -1.51928 -0.00067 0.00000 -0.01028 -0.01025 -1.52954 D42 -0.29419 -0.00048 0.00000 0.00915 0.00917 -0.28502 D43 1.26888 -0.00123 0.00000 -0.01255 -0.01250 1.25638 D44 0.50508 0.00010 0.00000 -0.00346 -0.00345 0.50162 D45 1.73017 0.00029 0.00000 0.01597 0.01597 1.74614 D46 -2.98995 -0.00046 0.00000 -0.00572 -0.00569 -2.99564 D47 2.74516 0.00042 0.00000 -0.00589 -0.00584 2.73932 D48 -2.31293 0.00060 0.00000 0.01354 0.01359 -2.29934 D49 -0.74987 -0.00014 0.00000 -0.00816 -0.00808 -0.75794 D50 2.65800 0.00019 0.00000 0.01948 0.01941 2.67741 D51 1.56755 0.00074 0.00000 0.01107 0.01105 1.57860 D52 2.97086 0.00028 0.00000 0.02187 0.02176 2.99262 D53 0.13461 -0.00016 0.00000 -0.01567 -0.01574 0.11886 D54 -1.03672 -0.00025 0.00000 -0.00727 -0.00722 -1.04394 D55 2.41021 -0.00069 0.00000 -0.04481 -0.04472 2.36549 D56 0.84281 -0.00030 0.00000 0.00246 0.00242 0.84524 D57 -1.99345 -0.00074 0.00000 -0.03508 -0.03508 -2.02852 D58 0.63117 0.00012 0.00000 0.00188 0.00185 0.63302 D59 -2.20509 -0.00032 0.00000 -0.03566 -0.03566 -2.24074 D60 3.08048 0.00041 0.00000 0.02613 0.02605 3.10653 D61 -1.17128 0.00049 0.00000 0.02863 0.02856 -1.14272 D62 0.96095 0.00059 0.00000 0.02646 0.02639 0.98733 D63 -0.90826 -0.00010 0.00000 -0.00316 -0.00310 -0.91136 D64 1.12316 -0.00002 0.00000 -0.00066 -0.00059 1.12257 D65 -3.02779 0.00008 0.00000 -0.00283 -0.00276 -3.03056 D66 1.11196 -0.00031 0.00000 0.01928 0.01931 1.13126 D67 -3.13980 -0.00023 0.00000 0.02178 0.02181 -3.11799 D68 -1.00757 -0.00013 0.00000 0.01961 0.01964 -0.98793 D69 0.71168 0.00032 0.00000 0.02143 0.02143 0.73311 D70 2.74310 0.00040 0.00000 0.02393 0.02393 2.76704 D71 -1.40785 0.00050 0.00000 0.02177 0.02176 -1.38609 D72 1.36207 0.00003 0.00000 0.00256 0.00252 1.36460 D73 -0.72315 0.00022 0.00000 0.00124 0.00117 -0.72197 D74 -2.85326 -0.00010 0.00000 0.00259 0.00260 -2.85066 D75 -0.83749 -0.00037 0.00000 -0.00112 -0.00113 -0.83862 D76 -2.92271 -0.00018 0.00000 -0.00244 -0.00248 -2.92519 D77 1.23036 -0.00050 0.00000 -0.00109 -0.00105 1.22931 D78 -2.91895 -0.00007 0.00000 -0.00557 -0.00565 -2.92459 D79 1.27902 0.00012 0.00000 -0.00690 -0.00699 1.27202 D80 -0.85110 -0.00020 0.00000 -0.00555 -0.00557 -0.85666 D81 0.40434 -0.00027 0.00000 0.00344 0.00346 0.40779 D82 2.28724 -0.00017 0.00000 -0.00003 -0.00007 2.28717 D83 -0.02113 0.00040 0.00000 -0.02428 -0.02423 -0.04536 D84 2.07281 0.00016 0.00000 -0.03217 -0.03215 2.04067 D85 -2.13700 -0.00002 0.00000 -0.03249 -0.03244 -2.16944 D86 -2.11341 0.00026 0.00000 -0.02551 -0.02548 -2.13889 D87 -0.01947 0.00001 0.00000 -0.03340 -0.03340 -0.05287 D88 2.05391 -0.00016 0.00000 -0.03373 -0.03370 2.02021 D89 2.09540 0.00013 0.00000 -0.02963 -0.02962 2.06577 D90 -2.09385 -0.00011 0.00000 -0.03752 -0.03754 -2.13139 D91 -0.02047 -0.00029 0.00000 -0.03784 -0.03783 -0.05831 D92 2.35967 0.00043 0.00000 -0.00043 -0.00030 2.35937 D93 1.88701 0.00013 0.00000 -0.00027 -0.00012 1.88689 D94 0.19458 0.00011 0.00000 0.00210 0.00210 0.19669 D95 2.47587 0.00014 0.00000 0.00611 0.00613 2.48200 D96 -2.66462 0.00044 0.00000 0.00240 0.00237 -2.66225 D97 -0.38334 0.00048 0.00000 0.00641 0.00639 -0.37694 D98 2.29316 0.00009 0.00000 0.00506 0.00508 2.29824 D99 2.07747 0.00011 0.00000 0.01014 0.01017 2.08764 D100 2.68996 -0.00021 0.00000 -0.01191 -0.01194 2.67802 D101 2.44207 -0.00017 0.00000 -0.00902 -0.00906 2.43301 D102 -1.60704 0.00031 0.00000 -0.00346 -0.00344 -1.61048 D103 -1.93314 0.00018 0.00000 -0.00189 -0.00186 -1.93501 D104 -1.85350 0.00038 0.00000 -0.00094 -0.00093 -1.85443 D105 -2.17960 0.00025 0.00000 0.00063 0.00064 -2.17895 D106 2.23035 -0.00003 0.00000 0.00553 0.00554 2.23588 D107 1.79633 -0.00003 0.00000 0.00828 0.00832 1.80465 Item Value Threshold Converged? Maximum Force 0.003703 0.000450 NO RMS Force 0.000757 0.000300 NO Maximum Displacement 0.064200 0.001800 NO RMS Displacement 0.012128 0.001200 NO Predicted change in Energy=-3.964343D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.458645 0.979054 -1.380998 2 8 0 0.527509 5.480097 -1.064295 3 6 0 0.933709 4.376642 -0.821403 4 6 0 0.815586 2.052284 -0.997054 5 8 0 0.187776 3.224178 -1.303965 6 6 0 4.057316 3.888300 -1.265428 7 6 0 3.457599 4.382298 0.072503 8 6 0 3.526213 1.755115 -0.316237 9 6 0 4.148255 2.490334 -1.387535 10 1 0 4.667127 4.539432 -1.867645 11 1 0 4.427436 2.038170 -2.319591 12 1 0 3.461996 0.689569 -0.468002 13 1 0 3.485519 5.458059 0.144401 14 6 0 4.202069 2.144400 1.033626 15 1 0 3.697663 1.609090 1.829224 16 1 0 5.231715 1.811350 1.017779 17 6 0 4.124290 3.686483 1.273795 18 1 0 3.536311 3.896110 2.157643 19 1 0 5.117006 4.089120 1.432562 20 6 0 2.064238 3.831212 -0.172746 21 1 0 2.924865 3.854791 -1.754032 22 6 0 1.985982 2.392767 -0.080195 23 1 0 1.801042 1.972779 0.901221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.512697 0.000000 3 C 3.475980 1.200670 0.000000 4 C 1.194421 3.440555 2.333977 0.000000 5 O 2.262716 2.293912 1.455148 1.364432 0.000000 6 C 4.628985 3.877346 3.192579 3.735210 3.926306 7 C 4.763241 3.329100 2.677522 3.681461 3.731977 8 C 3.338556 4.840176 3.721381 2.810573 3.778745 9 C 3.987134 4.706695 3.769877 3.383940 4.028760 10 H 5.533935 4.320493 3.880662 4.666712 4.702362 11 H 4.213548 5.350894 4.463087 3.846397 4.518056 12 H 3.152378 5.649420 4.484600 3.023306 4.224168 13 H 5.616965 3.195506 2.934958 4.475575 4.238290 14 C 4.604527 5.388000 4.371066 3.949736 4.769151 15 H 4.603662 5.779881 4.724892 4.060866 4.974403 16 H 5.406390 6.318568 5.332558 4.860021 5.729564 17 C 5.273998 4.649791 3.878915 4.333000 4.728077 18 H 5.522973 4.684313 3.984867 4.555673 4.862809 19 H 6.268090 5.406718 4.760567 5.343590 5.703859 20 C 3.488927 2.423885 1.412921 2.324479 2.273600 21 H 3.806739 2.977360 2.259830 2.875954 2.844625 22 C 2.454268 3.553478 2.364831 1.525250 2.328605 23 H 2.828081 4.217395 3.081925 2.140302 3.005241 6 7 8 9 10 6 C 0.000000 7 C 1.547177 0.000000 8 C 2.394475 2.656674 0.000000 9 C 1.406232 2.487619 1.440543 0.000000 10 H 1.076340 2.291686 3.385405 2.167610 0.000000 11 H 2.161302 3.486780 2.214893 1.072903 2.553040 12 H 3.349951 3.732079 1.078214 2.135240 4.269986 13 H 2.186027 1.078523 3.731707 3.404914 2.507669 14 C 2.889254 2.546798 1.558992 2.446342 3.790756 15 H 3.860184 3.291562 2.157249 3.365585 4.815974 16 H 3.302419 3.263557 2.165987 2.724049 4.010843 17 C 2.548112 1.540045 2.572174 2.917880 3.300128 18 H 3.462503 2.142517 3.271704 3.862508 4.230314 19 H 2.905585 2.165489 3.322123 3.383422 3.361033 20 C 2.273670 1.518321 2.543254 2.759854 3.185795 21 H 1.233815 1.974411 2.614864 1.868889 1.875398 22 C 2.816348 2.479356 1.683635 2.528653 3.871910 23 H 3.668019 3.039200 2.122686 3.318988 4.740124 11 12 13 14 15 11 H 0.000000 12 H 2.485796 0.000000 13 H 4.319040 4.807712 0.000000 14 C 3.362460 2.217910 3.504925 0.000000 15 H 4.234305 2.485619 4.206922 1.083494 0.000000 16 H 3.440400 2.568627 4.136481 1.082287 1.747189 17 C 3.965004 3.529020 2.195915 1.562610 2.192275 18 H 4.928658 4.145050 2.548609 2.185209 2.316108 19 H 4.331345 4.231802 2.488996 2.185909 2.884861 20 C 3.661782 3.451207 2.183404 2.978421 3.407900 21 H 2.424394 3.458470 2.547322 3.511086 4.298850 22 C 3.331866 2.286897 3.419806 2.492654 2.681396 23 H 4.156423 2.506026 3.944290 2.410792 2.142575 16 17 18 19 20 16 H 0.000000 17 C 2.192728 0.000000 18 H 2.918888 1.082058 0.000000 19 H 2.318068 1.082963 1.749740 0.000000 20 C 3.940825 2.521357 2.757159 3.458746 0.000000 21 H 4.144894 3.261086 3.959390 3.874889 1.800472 22 C 3.475396 2.842420 3.109900 3.869025 1.443542 23 H 3.436446 2.910854 2.879055 3.969489 2.162511 21 22 23 21 H 0.000000 22 C 2.412622 0.000000 23 H 3.443155 1.083407 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.955246 2.295806 0.029977 2 8 0 -2.105423 -2.213935 -0.034182 3 6 0 -1.558701 -1.152296 -0.159186 4 6 0 -1.562161 1.181638 -0.145395 5 8 0 -2.342912 0.067643 -0.039948 6 6 0 1.211474 -0.795660 1.387262 7 6 0 1.109458 -1.349608 -0.053741 8 6 0 1.223293 1.291172 0.213166 9 6 0 1.353597 0.600875 1.470812 10 1 0 1.508553 -1.434031 2.201347 11 1 0 1.304033 1.101527 2.418447 12 1 0 1.186256 2.366558 0.281859 13 1 0 1.082805 -2.427774 -0.061310 14 6 0 2.316417 0.775126 -0.771330 15 1 0 2.179493 1.279298 -1.720552 16 1 0 3.290027 1.055084 -0.390471 17 6 0 2.219209 -0.773839 -0.953008 18 1 0 1.982483 -1.013642 -1.981262 19 1 0 3.168613 -1.237018 -0.714459 20 6 0 -0.232355 -0.711943 -0.367138 21 1 0 -0.015518 -0.670213 1.419742 22 6 0 -0.165504 0.718759 -0.547237 23 1 0 0.053533 1.078746 -1.545337 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2822100 0.8332842 0.6254974 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 823.7373759214 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.86D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\final project\Dielsalder_react_prod_ENDO_Qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.002209 -0.001884 0.002374 Ang= 0.43 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.538645382 A.U. after 14 cycles NFock= 14 Conv=0.71D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000202308 -0.000062668 -0.000118464 2 8 -0.000209910 0.000259899 -0.000051347 3 6 -0.000767351 0.000855119 0.000113305 4 6 0.000845896 -0.000349005 -0.000572561 5 8 0.000556764 -0.000343294 0.000110359 6 6 -0.000067386 0.000624148 -0.000786116 7 6 -0.000967492 0.000347684 -0.000092532 8 6 -0.000941549 -0.000378999 -0.000277326 9 6 -0.000702149 -0.000182088 -0.000114895 10 1 -0.000331429 -0.000055155 0.000087988 11 1 0.000142381 -0.000030381 0.000056761 12 1 -0.000138407 0.000407720 0.000203842 13 1 0.000183442 0.000110694 0.000531748 14 6 -0.000283614 -0.000006273 0.000069333 15 1 -0.000112320 -0.000080074 -0.000184963 16 1 0.000088293 0.000238342 0.000169621 17 6 -0.000086629 0.000124895 -0.000145669 18 1 0.000330464 0.000166449 0.000202776 19 1 0.000107894 -0.000144225 -0.000453388 20 6 0.000878426 -0.000526686 0.001118235 21 1 0.002035626 -0.000008156 -0.001179610 22 6 0.000130514 -0.000480296 0.000306114 23 1 -0.000489156 -0.000487651 0.001006791 ------------------------------------------------------------------- Cartesian Forces: Max 0.002035626 RMS 0.000509263 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001230009 RMS 0.000263182 Search for a saddle point. Step number 111 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 106 108 109 110 111 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02332 0.00079 0.00660 0.01162 0.01330 Eigenvalues --- 0.01446 0.01653 0.01955 0.02086 0.02279 Eigenvalues --- 0.02546 0.02761 0.02982 0.03429 0.03660 Eigenvalues --- 0.03803 0.03966 0.04114 0.04292 0.04377 Eigenvalues --- 0.04831 0.05039 0.05617 0.06112 0.06527 Eigenvalues --- 0.06865 0.07781 0.08065 0.08419 0.09665 Eigenvalues --- 0.11118 0.11800 0.12175 0.12300 0.13867 Eigenvalues --- 0.14652 0.15831 0.17292 0.18418 0.19924 Eigenvalues --- 0.22567 0.23364 0.23686 0.24959 0.25700 Eigenvalues --- 0.26903 0.27710 0.28194 0.29378 0.29540 Eigenvalues --- 0.29673 0.30085 0.30734 0.31147 0.34230 Eigenvalues --- 0.35214 0.35648 0.35814 0.36417 0.45668 Eigenvalues --- 0.57399 0.85695 0.872571000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R27 D38 A14 D9 D41 1 0.33019 -0.19168 -0.17323 0.17272 0.16891 D40 D51 D39 D27 D81 1 -0.16865 0.16512 -0.16128 -0.16127 -0.15914 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00105 -0.00211 0.00125 -0.02332 2 R2 0.00076 0.00040 0.00035 0.00079 3 R3 -0.02381 0.01270 0.00004 0.00660 4 R4 0.01096 -0.01146 -0.00029 0.01162 5 R5 -0.01827 -0.00996 -0.00004 0.01330 6 R6 0.00293 0.00965 -0.00053 0.01446 7 R7 -0.00842 0.00146 -0.00010 0.01653 8 R8 -0.02359 0.01841 -0.00010 0.01955 9 R9 0.00077 -0.00033 0.00002 0.02086 10 R10 -0.00812 0.01705 -0.00058 0.02279 11 R11 0.00384 -0.02576 -0.00018 0.02546 12 R12 -0.02612 0.02122 0.00002 0.02761 13 R13 -0.24395 -0.09806 0.00055 0.02982 14 R14 -0.00813 -0.03557 -0.00043 0.03429 15 R15 0.01052 -0.01253 -0.00042 0.03660 16 R16 -0.04087 0.02177 0.00000 0.03803 17 R17 -0.22033 0.04164 0.00025 0.03966 18 R18 -0.17525 0.11120 -0.00015 0.04114 19 R19 0.00093 0.00091 0.00024 0.04292 20 R20 -0.27684 0.11140 0.00013 0.04377 21 R21 -0.23333 -0.15908 0.00033 0.04831 22 R22 0.00163 0.00275 0.00072 0.05039 23 R23 0.00171 -0.00145 -0.00005 0.05617 24 R24 -0.05448 0.01399 -0.00050 0.06112 25 R25 0.00170 -0.00027 -0.00008 0.06527 26 R26 0.00167 0.00038 -0.00070 0.06865 27 R27 -0.05051 0.33019 -0.00002 0.07781 28 R28 0.07867 -0.02635 -0.00005 0.08065 29 R29 -0.04207 0.00445 -0.00008 0.08419 30 A1 -0.01424 -0.00811 0.00029 0.09665 31 A2 -0.01264 -0.00051 -0.00014 0.11118 32 A3 0.02635 0.00907 0.00018 0.11800 33 A4 -0.01348 0.01934 -0.00028 0.12175 34 A5 -0.00635 -0.00340 -0.00001 0.12300 35 A6 0.01946 -0.01517 0.00037 0.13867 36 A7 -0.00106 -0.00950 0.00084 0.14652 37 A8 -0.02096 -0.02218 -0.00037 0.15831 38 A9 0.02123 -0.00758 0.00109 0.17292 39 A10 0.00096 -0.03176 -0.00058 0.18418 40 A11 -0.01913 -0.03228 -0.00133 0.19924 41 A12 -0.00053 0.05574 -0.00027 0.22567 42 A13 0.12314 -0.03413 -0.00039 0.23364 43 A14 0.10277 -0.17323 -0.00014 0.23686 44 A15 -0.02632 -0.01075 0.00089 0.24959 45 A16 0.05385 0.00188 0.00093 0.25700 46 A17 -0.11140 0.01887 -0.00072 0.26903 47 A18 0.04730 0.01866 -0.00010 0.27710 48 A19 -0.01732 0.00500 -0.00032 0.28194 49 A20 0.04779 0.01555 -0.00022 0.29378 50 A21 0.13438 -0.07427 0.00066 0.29540 51 A22 0.14651 -0.07059 -0.00047 0.29673 52 A23 -0.04279 -0.00940 -0.00016 0.30085 53 A24 -0.04396 0.04318 -0.00006 0.30734 54 A25 -0.07674 0.01796 0.00010 0.31147 55 A26 -0.09477 0.06534 0.00000 0.34230 56 A27 -0.01856 0.02480 -0.00005 0.35214 57 A28 0.00864 -0.00097 -0.00022 0.35648 58 A29 0.01540 0.00575 -0.00003 0.35814 59 A30 0.02075 -0.02653 -0.00005 0.36417 60 A31 0.00135 0.00785 -0.00034 0.45668 61 A32 -0.03614 0.01643 0.00081 0.57399 62 A33 -0.00600 0.00431 -0.00024 0.85695 63 A34 0.00374 -0.00931 0.00049 0.87257 64 A35 0.01732 0.00636 0.000001000.00000 65 A36 0.01143 -0.01719 0.000001000.00000 66 A37 -0.01230 -0.00820 0.000001000.00000 67 A38 0.00519 0.02004 0.000001000.00000 68 A39 -0.00189 -0.01214 0.000001000.00000 69 A40 -0.00490 0.01683 0.000001000.00000 70 A41 0.00213 0.00070 0.000001000.00000 71 A42 0.02350 -0.03094 0.000001000.00000 72 A43 -0.07203 -0.00756 0.000001000.00000 73 A44 -0.03267 -0.00454 0.000001000.00000 74 A45 -0.07885 -0.13352 0.000001000.00000 75 A46 -0.03949 -0.01274 0.000001000.00000 76 A47 -0.10470 -0.01210 0.000001000.00000 77 A48 0.00659 0.00503 0.000001000.00000 78 A49 0.03379 -0.00922 0.000001000.00000 79 A50 0.06543 0.02554 0.000001000.00000 80 A51 -0.09992 -0.07244 0.000001000.00000 81 A52 -0.01434 0.01252 0.000001000.00000 82 A53 0.04794 -0.01222 0.000001000.00000 83 A54 0.00002 0.02873 0.000001000.00000 84 A55 0.02540 0.04508 0.000001000.00000 85 A56 0.03360 0.00030 0.000001000.00000 86 A57 -0.06983 0.00567 0.000001000.00000 87 A58 -0.03691 -0.02647 0.000001000.00000 88 A59 -0.00059 -0.00555 0.000001000.00000 89 D1 -0.00318 -0.14348 0.000001000.00000 90 D2 0.00950 -0.15431 0.000001000.00000 91 D3 -0.18453 -0.08692 0.000001000.00000 92 D4 0.01058 0.09611 0.000001000.00000 93 D5 0.00399 0.09107 0.000001000.00000 94 D6 -0.20023 -0.07351 0.000001000.00000 95 D7 -0.00512 0.10952 0.000001000.00000 96 D8 -0.01171 0.10448 0.000001000.00000 97 D9 -0.01488 0.17272 0.000001000.00000 98 D10 0.00175 0.13914 0.000001000.00000 99 D11 0.08964 -0.10897 0.000001000.00000 100 D12 0.00995 -0.10734 0.000001000.00000 101 D13 0.07978 -0.11300 0.000001000.00000 102 D14 0.07196 -0.07308 0.000001000.00000 103 D15 -0.00773 -0.07144 0.000001000.00000 104 D16 0.06209 -0.07711 0.000001000.00000 105 D17 -0.02619 -0.02451 0.000001000.00000 106 D18 0.02413 -0.02868 0.000001000.00000 107 D19 0.08944 -0.04981 0.000001000.00000 108 D20 0.02233 -0.12338 0.000001000.00000 109 D21 -0.02936 0.15687 0.000001000.00000 110 D22 0.02095 0.15270 0.000001000.00000 111 D23 0.08627 0.13158 0.000001000.00000 112 D24 0.01916 0.05801 0.000001000.00000 113 D25 -0.03669 0.01531 0.000001000.00000 114 D26 -0.01263 0.13466 0.000001000.00000 115 D27 -0.02885 -0.16127 0.000001000.00000 116 D28 -0.00479 -0.04192 0.000001000.00000 117 D29 -0.03176 0.03423 0.000001000.00000 118 D30 -0.02865 0.06463 0.000001000.00000 119 D31 -0.02694 0.05725 0.000001000.00000 120 D32 0.01506 0.04115 0.000001000.00000 121 D33 0.01817 0.07155 0.000001000.00000 122 D34 0.01988 0.06418 0.000001000.00000 123 D35 0.05734 0.03156 0.000001000.00000 124 D36 0.06046 0.06196 0.000001000.00000 125 D37 0.06217 0.05458 0.000001000.00000 126 D38 0.09862 -0.19168 0.000001000.00000 127 D39 0.10174 -0.16128 0.000001000.00000 128 D40 0.10345 -0.16865 0.000001000.00000 129 D41 0.12903 0.16891 0.000001000.00000 130 D42 -0.07637 0.03647 0.000001000.00000 131 D43 -0.06088 -0.01049 0.000001000.00000 132 D44 0.19038 0.11466 0.000001000.00000 133 D45 -0.01501 -0.01778 0.000001000.00000 134 D46 0.00047 -0.06474 0.000001000.00000 135 D47 0.10403 0.11759 0.000001000.00000 136 D48 -0.10137 -0.01485 0.000001000.00000 137 D49 -0.08588 -0.06181 0.000001000.00000 138 D50 -0.06002 -0.04776 0.000001000.00000 139 D51 -0.15197 0.16512 0.000001000.00000 140 D52 0.02514 0.02678 0.000001000.00000 141 D53 0.00179 -0.09444 0.000001000.00000 142 D54 -0.00595 0.03166 0.000001000.00000 143 D55 -0.02931 -0.08955 0.000001000.00000 144 D56 -0.00912 0.02426 0.000001000.00000 145 D57 -0.03247 -0.09695 0.000001000.00000 146 D58 -0.03019 0.11562 0.000001000.00000 147 D59 -0.05354 -0.00559 0.000001000.00000 148 D60 0.00235 -0.04350 0.000001000.00000 149 D61 0.00725 -0.04864 0.000001000.00000 150 D62 0.00656 -0.02492 0.000001000.00000 151 D63 -0.01530 -0.03113 0.000001000.00000 152 D64 -0.01040 -0.03627 0.000001000.00000 153 D65 -0.01109 -0.01255 0.000001000.00000 154 D66 -0.12904 0.02566 0.000001000.00000 155 D67 -0.12413 0.02052 0.000001000.00000 156 D68 -0.12482 0.04424 0.000001000.00000 157 D69 -0.12843 0.00879 0.000001000.00000 158 D70 -0.12353 0.00365 0.000001000.00000 159 D71 -0.12422 0.02738 0.000001000.00000 160 D72 -0.05460 -0.07910 0.000001000.00000 161 D73 0.03974 -0.06898 0.000001000.00000 162 D74 -0.02280 -0.09519 0.000001000.00000 163 D75 -0.09554 -0.06327 0.000001000.00000 164 D76 -0.00120 -0.05315 0.000001000.00000 165 D77 -0.06374 -0.07936 0.000001000.00000 166 D78 0.01138 -0.07979 0.000001000.00000 167 D79 0.10571 -0.06967 0.000001000.00000 168 D80 0.04318 -0.09589 0.000001000.00000 169 D81 0.01510 -0.15914 0.000001000.00000 170 D82 0.00803 -0.07873 0.000001000.00000 171 D83 0.02049 -0.01598 0.000001000.00000 172 D84 0.01126 -0.04467 0.000001000.00000 173 D85 0.00968 -0.04091 0.000001000.00000 174 D86 0.01563 0.01270 0.000001000.00000 175 D87 0.00640 -0.01599 0.000001000.00000 176 D88 0.00482 -0.01223 0.000001000.00000 177 D89 0.00963 0.00923 0.000001000.00000 178 D90 0.00040 -0.01946 0.000001000.00000 179 D91 -0.00118 -0.01570 0.000001000.00000 180 D92 0.08819 0.01672 0.000001000.00000 181 D93 0.09750 0.00275 0.000001000.00000 182 D94 0.00852 -0.02475 0.000001000.00000 183 D95 -0.12191 -0.08733 0.000001000.00000 184 D96 0.14708 0.12306 0.000001000.00000 185 D97 0.01665 0.06047 0.000001000.00000 186 D98 -0.13747 -0.07018 0.000001000.00000 187 D99 -0.14725 -0.03918 0.000001000.00000 188 D100 0.09080 0.01342 0.000001000.00000 189 D101 0.11004 0.00633 0.000001000.00000 190 D102 -0.00116 -0.05315 0.000001000.00000 191 D103 -0.01046 -0.01741 0.000001000.00000 192 D104 0.01764 -0.05688 0.000001000.00000 193 D105 0.00834 -0.02114 0.000001000.00000 194 D106 -0.07944 -0.06396 0.000001000.00000 195 D107 -0.10571 -0.03130 0.000001000.00000 RFO step: Lambda0=6.667210403D-05 Lambda=-2.49320161D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01801469 RMS(Int)= 0.00037498 Iteration 2 RMS(Cart)= 0.00037826 RMS(Int)= 0.00017032 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00017032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25713 0.00015 0.00000 0.00253 0.00253 2.25966 R2 2.26894 0.00032 0.00000 0.00214 0.00214 2.27108 R3 2.74983 0.00023 0.00000 0.01837 0.01850 2.76833 R4 2.67003 0.00076 0.00000 -0.00796 -0.00797 2.66206 R5 2.57840 -0.00002 0.00000 -0.00477 -0.00469 2.57372 R6 2.88230 -0.00030 0.00000 0.00050 0.00046 2.88276 R7 2.92374 0.00007 0.00000 0.00039 0.00041 2.92415 R8 2.65739 0.00039 0.00000 -0.00777 -0.00753 2.64987 R9 2.03399 -0.00027 0.00000 -0.00201 -0.00201 2.03197 R10 2.03811 0.00000 0.00000 -0.00011 -0.00003 2.03809 R11 2.91026 -0.00017 0.00000 0.00387 0.00383 2.91410 R12 2.86921 -0.00022 0.00000 -0.00350 -0.00335 2.86586 R13 3.73110 -0.00013 0.00000 0.02205 0.02210 3.75319 R14 2.72223 0.00023 0.00000 0.02492 0.02508 2.74732 R15 2.03753 -0.00037 0.00000 0.00027 0.00033 2.03786 R16 2.94607 0.00000 0.00000 0.00575 0.00570 2.95177 R17 3.18161 -0.00100 0.00000 -0.08962 -0.08975 3.09186 R18 4.01130 0.00020 0.00000 -0.01007 -0.01018 4.00111 R19 2.02749 0.00000 0.00000 -0.00013 -0.00013 2.02736 R20 4.73570 -0.00019 0.00000 0.03450 0.03441 4.77011 R21 4.81374 0.00015 0.00000 0.05454 0.05447 4.86821 R22 2.04751 -0.00004 0.00000 -0.00074 -0.00074 2.04676 R23 2.04523 0.00001 0.00000 0.00030 0.00030 2.04553 R24 2.95291 0.00011 0.00000 0.00120 0.00109 2.95399 R25 2.04479 0.00002 0.00000 -0.00015 -0.00015 2.04464 R26 2.04650 -0.00002 0.00000 -0.00003 -0.00003 2.04647 R27 3.40240 0.00123 0.00000 0.01305 0.01304 3.41544 R28 2.72790 0.00060 0.00000 0.02013 0.01985 2.74775 R29 2.04734 0.00083 0.00000 0.01202 0.01232 2.05966 A1 2.07986 0.00018 0.00000 -0.00351 -0.00346 2.07640 A2 2.37221 0.00037 0.00000 0.01334 0.01338 2.38559 A3 1.83038 -0.00056 0.00000 -0.01025 -0.01040 1.81998 A4 2.16752 -0.00007 0.00000 0.00106 0.00114 2.16865 A5 2.24353 0.00034 0.00000 -0.00091 -0.00083 2.24270 A6 1.87188 -0.00027 0.00000 -0.00042 -0.00065 1.87123 A7 1.94956 0.00066 0.00000 0.00597 0.00587 1.95543 A8 2.00157 -0.00040 0.00000 -0.00392 -0.00405 1.99751 A9 2.10632 0.00008 0.00000 0.01081 0.01053 2.11684 A10 2.11317 0.00028 0.00000 0.00687 0.00652 2.11969 A11 1.94560 -0.00003 0.00000 0.01168 0.01162 1.95721 A12 1.94172 0.00041 0.00000 -0.00127 -0.00137 1.94035 A13 1.67111 -0.00029 0.00000 0.00804 0.00812 1.67923 A14 0.67500 -0.00082 0.00000 0.00822 0.00836 0.68336 A15 1.96866 -0.00014 0.00000 -0.01124 -0.01112 1.95754 A16 1.97856 0.00038 0.00000 0.01379 0.01347 1.99202 A17 1.93829 -0.00032 0.00000 -0.01789 -0.01793 1.92037 A18 2.37130 -0.00016 0.00000 -0.00780 -0.00805 2.36325 A19 2.01022 0.00005 0.00000 -0.01741 -0.01812 1.99211 A20 1.90633 -0.00001 0.00000 -0.02706 -0.02722 1.87911 A21 1.88178 -0.00015 0.00000 0.01680 0.01706 1.89884 A22 2.38204 0.00005 0.00000 0.01406 0.01383 2.39587 A23 1.97628 0.00001 0.00000 -0.00408 -0.00477 1.97151 A24 1.91722 0.00003 0.00000 0.02133 0.02142 1.93864 A25 1.75243 0.00005 0.00000 0.01687 0.01681 1.76924 A26 1.40009 -0.00001 0.00000 0.01286 0.01307 1.41316 A27 1.99860 0.00036 0.00000 0.00364 0.00344 2.00204 A28 2.10740 -0.00011 0.00000 0.00746 0.00687 2.11427 A29 2.14518 -0.00022 0.00000 0.00211 0.00152 2.14670 A30 1.88662 -0.00023 0.00000 -0.00061 -0.00050 1.88613 A31 1.89961 0.00024 0.00000 0.00367 0.00380 1.90341 A32 1.93684 0.00004 0.00000 -0.00367 -0.00408 1.93276 A33 1.87718 0.00004 0.00000 0.00170 0.00162 1.87880 A34 1.93001 0.00022 0.00000 0.00162 0.00175 1.93176 A35 1.93188 -0.00031 0.00000 -0.00246 -0.00234 1.92954 A36 1.92574 0.00008 0.00000 0.00040 -0.00002 1.92572 A37 1.89061 0.00020 0.00000 -0.00420 -0.00408 1.88653 A38 1.92112 -0.00025 0.00000 0.00296 0.00308 1.92420 A39 1.92173 -0.00011 0.00000 -0.00114 -0.00100 1.92074 A40 1.92177 0.00005 0.00000 0.00124 0.00135 1.92312 A41 1.88213 0.00003 0.00000 0.00066 0.00059 1.88272 A42 2.30275 -0.00017 0.00000 0.00522 0.00501 2.30776 A43 1.54500 0.00021 0.00000 0.02285 0.02301 1.56802 A44 1.95059 -0.00013 0.00000 0.00486 0.00460 1.95518 A45 1.26448 -0.00034 0.00000 0.00597 0.00596 1.27044 A46 1.98348 0.00032 0.00000 -0.00045 -0.00047 1.98301 A47 3.49559 0.00008 0.00000 0.02771 0.02761 3.52320 A48 1.66325 0.00031 0.00000 0.00605 0.00607 1.66932 A49 0.82302 -0.00016 0.00000 -0.00565 -0.00558 0.81744 A50 0.99906 -0.00002 0.00000 -0.00811 -0.00817 0.99090 A51 2.13314 -0.00037 0.00000 -0.01315 -0.01330 2.11983 A52 1.79825 0.00023 0.00000 -0.00766 -0.00767 1.79059 A53 1.90393 0.00000 0.00000 -0.00280 -0.00278 1.90115 A54 1.89528 -0.00018 0.00000 0.00483 0.00469 1.89997 A55 1.70757 0.00034 0.00000 0.03718 0.03740 1.74497 A56 3.70219 0.00023 0.00000 -0.01047 -0.01045 3.69173 A57 4.10248 -0.00007 0.00000 0.03017 0.03026 4.13274 A58 0.90392 -0.00052 0.00000 -0.03909 -0.03897 0.86494 A59 1.14881 -0.00047 0.00000 -0.03979 -0.03964 1.10916 D1 3.09175 0.00005 0.00000 0.00535 0.00556 3.09731 D2 -0.01490 0.00019 0.00000 0.01487 0.01488 -0.00001 D3 -0.42944 -0.00005 0.00000 0.01475 0.01493 -0.41451 D4 -1.55718 0.00015 0.00000 -0.01436 -0.01435 -1.57153 D5 3.06276 -0.00016 0.00000 -0.02041 -0.02042 3.04233 D6 2.66829 -0.00024 0.00000 0.00210 0.00233 2.67062 D7 1.54054 -0.00004 0.00000 -0.02701 -0.02694 1.51360 D8 -0.12271 -0.00034 0.00000 -0.03306 -0.03302 -0.15572 D9 -3.02840 -0.00006 0.00000 -0.00394 -0.00384 -3.03224 D10 0.13580 0.00006 0.00000 0.00814 0.00818 0.14399 D11 0.83478 0.00017 0.00000 -0.00366 -0.00359 0.83119 D12 2.96734 -0.00012 0.00000 -0.01273 -0.01267 2.95467 D13 -1.13514 -0.00005 0.00000 -0.04290 -0.04294 -1.17808 D14 -2.33073 0.00004 0.00000 -0.01640 -0.01626 -2.34699 D15 -0.19816 -0.00025 0.00000 -0.02546 -0.02534 -0.22351 D16 1.98254 -0.00019 0.00000 -0.05564 -0.05561 1.92694 D17 3.06102 -0.00017 0.00000 0.00617 0.00612 3.06714 D18 0.84705 -0.00027 0.00000 0.01297 0.01292 0.85997 D19 -1.16447 0.00010 0.00000 0.02940 0.02940 -1.13507 D20 -1.56643 -0.00007 0.00000 0.03187 0.03185 -1.53457 D21 0.28694 -0.00011 0.00000 -0.03413 -0.03420 0.25274 D22 -1.92703 -0.00021 0.00000 -0.02733 -0.02740 -1.95443 D23 2.34464 0.00016 0.00000 -0.01089 -0.01092 2.33372 D24 1.94269 -0.00001 0.00000 -0.00843 -0.00847 1.93422 D25 0.12051 0.00010 0.00000 -0.01115 -0.01124 0.10928 D26 3.00063 0.00024 0.00000 0.04192 0.04197 3.04260 D27 2.89301 0.00000 0.00000 0.03021 0.03008 2.92309 D28 -0.51006 0.00013 0.00000 0.08329 0.08329 -0.42678 D29 -0.82455 0.00018 0.00000 0.02008 0.02009 -0.80446 D30 -2.92932 0.00013 0.00000 0.02386 0.02387 -2.90546 D31 1.29991 0.00012 0.00000 0.02386 0.02381 1.32373 D32 -3.02584 0.00000 0.00000 0.01430 0.01439 -3.01145 D33 1.15257 -0.00004 0.00000 0.01808 0.01816 1.17074 D34 -0.90137 -0.00005 0.00000 0.01808 0.01811 -0.88326 D35 1.01432 -0.00012 0.00000 0.01987 0.01995 1.03427 D36 -1.09045 -0.00017 0.00000 0.02365 0.02372 -1.06673 D37 3.13879 -0.00017 0.00000 0.02365 0.02367 -3.12073 D38 -0.18456 -0.00054 0.00000 0.03752 0.03749 -0.14707 D39 -2.28933 -0.00058 0.00000 0.04131 0.04127 -2.24807 D40 1.93991 -0.00059 0.00000 0.04130 0.04122 1.98112 D41 -1.52954 0.00021 0.00000 -0.03834 -0.03865 -1.56819 D42 -0.28502 0.00026 0.00000 -0.00137 -0.00140 -0.28642 D43 1.25638 0.00024 0.00000 -0.00184 -0.00207 1.25431 D44 0.50162 0.00014 0.00000 -0.01628 -0.01630 0.48533 D45 1.74614 0.00020 0.00000 0.02070 0.02095 1.76709 D46 -2.99564 0.00018 0.00000 0.02023 0.02028 -2.97536 D47 2.73932 -0.00001 0.00000 -0.03547 -0.03564 2.70368 D48 -2.29934 0.00004 0.00000 0.00150 0.00160 -2.29774 D49 -0.75794 0.00002 0.00000 0.00103 0.00094 -0.75701 D50 2.67741 -0.00007 0.00000 0.00321 0.00320 2.68061 D51 1.57860 0.00011 0.00000 -0.02353 -0.02339 1.55521 D52 2.99262 0.00014 0.00000 0.03204 0.03165 3.02428 D53 0.11886 -0.00002 0.00000 -0.02324 -0.02357 0.09530 D54 -1.04394 0.00019 0.00000 -0.01179 -0.01147 -1.05540 D55 2.36549 0.00003 0.00000 -0.06707 -0.06669 2.29880 D56 0.84524 0.00018 0.00000 0.00332 0.00322 0.84846 D57 -2.02852 0.00002 0.00000 -0.05195 -0.05200 -2.08052 D58 0.63302 0.00019 0.00000 -0.01534 -0.01547 0.61755 D59 -2.24074 0.00003 0.00000 -0.07062 -0.07069 -2.31143 D60 3.10653 -0.00006 0.00000 0.04284 0.04262 -3.13404 D61 -1.14272 -0.00001 0.00000 0.04648 0.04631 -1.09641 D62 0.98733 -0.00021 0.00000 0.04350 0.04329 1.03062 D63 -0.91136 0.00001 0.00000 -0.00707 -0.00709 -0.91844 D64 1.12257 0.00006 0.00000 -0.00343 -0.00339 1.11918 D65 -3.03056 -0.00014 0.00000 -0.00641 -0.00642 -3.03697 D66 1.13126 0.00008 0.00000 0.02583 0.02579 1.15705 D67 -3.11799 0.00013 0.00000 0.02947 0.02949 -3.08850 D68 -0.98793 -0.00007 0.00000 0.02649 0.02646 -0.96147 D69 0.73311 -0.00010 0.00000 0.02676 0.02692 0.76002 D70 2.76704 -0.00006 0.00000 0.03040 0.03061 2.79765 D71 -1.38609 -0.00026 0.00000 0.02742 0.02759 -1.35851 D72 1.36460 -0.00021 0.00000 0.00124 0.00109 1.36569 D73 -0.72197 -0.00009 0.00000 0.01730 0.01726 -0.70471 D74 -2.85066 -0.00012 0.00000 0.02052 0.02036 -2.83030 D75 -0.83862 -0.00020 0.00000 -0.00257 -0.00266 -0.84129 D76 -2.92519 -0.00007 0.00000 0.01350 0.01351 -2.91169 D77 1.22931 -0.00011 0.00000 0.01672 0.01660 1.24591 D78 -2.92459 -0.00025 0.00000 -0.01553 -0.01560 -2.94020 D79 1.27202 -0.00012 0.00000 0.00054 0.00057 1.27259 D80 -0.85666 -0.00016 0.00000 0.00376 0.00366 -0.85300 D81 0.40779 -0.00014 0.00000 0.03368 0.03376 0.44155 D82 2.28717 -0.00015 0.00000 0.00984 0.00976 2.29693 D83 -0.04536 -0.00023 0.00000 -0.05218 -0.05220 -0.09756 D84 2.04067 0.00001 0.00000 -0.05785 -0.05789 1.98278 D85 -2.16944 0.00000 0.00000 -0.05698 -0.05695 -2.22638 D86 -2.13889 -0.00012 0.00000 -0.05008 -0.05006 -2.18895 D87 -0.05287 0.00012 0.00000 -0.05575 -0.05575 -0.10861 D88 2.02021 0.00011 0.00000 -0.05487 -0.05480 1.96541 D89 2.06577 -0.00011 0.00000 -0.05166 -0.05171 2.01407 D90 -2.13139 0.00013 0.00000 -0.05733 -0.05739 -2.18878 D91 -0.05831 0.00013 0.00000 -0.05645 -0.05645 -0.11476 D92 2.35937 -0.00017 0.00000 -0.00719 -0.00699 2.35238 D93 1.88689 -0.00006 0.00000 0.00088 0.00102 1.88791 D94 0.19669 0.00042 0.00000 0.03723 0.03738 0.23406 D95 2.48200 0.00001 0.00000 0.01922 0.01916 2.50116 D96 -2.66225 0.00042 0.00000 0.00789 0.00801 -2.65424 D97 -0.37694 0.00001 0.00000 -0.01012 -0.01020 -0.38714 D98 2.29824 -0.00006 0.00000 0.01947 0.01902 2.31726 D99 2.08764 0.00006 0.00000 0.02380 0.02349 2.11113 D100 2.67802 0.00001 0.00000 -0.00136 -0.00129 2.67673 D101 2.43301 0.00012 0.00000 0.00612 0.00604 2.43905 D102 -1.61048 -0.00050 0.00000 -0.01034 -0.01022 -1.62070 D103 -1.93501 -0.00039 0.00000 -0.00673 -0.00649 -1.94150 D104 -1.85443 -0.00040 0.00000 -0.00728 -0.00722 -1.86165 D105 -2.17895 -0.00028 0.00000 -0.00366 -0.00349 -2.18245 D106 2.23588 -0.00024 0.00000 0.00401 0.00431 2.24019 D107 1.80465 -0.00025 0.00000 -0.00011 -0.00006 1.80460 Item Value Threshold Converged? Maximum Force 0.001230 0.000450 NO RMS Force 0.000263 0.000300 YES Maximum Displacement 0.079793 0.001800 NO RMS Displacement 0.018096 0.001200 NO Predicted change in Energy=-1.040160D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.480256 0.975565 -1.391851 2 8 0 0.503969 5.482658 -1.028315 3 6 0 0.931996 4.383412 -0.798579 4 6 0 0.831603 2.049454 -1.000491 5 8 0 0.194586 3.217538 -1.291532 6 6 0 4.077975 3.884902 -1.268922 7 6 0 3.465591 4.388971 0.059734 8 6 0 3.486909 1.759146 -0.311848 9 6 0 4.137439 2.488970 -1.387837 10 1 0 4.683340 4.526617 -1.883699 11 1 0 4.458130 2.022999 -2.299427 12 1 0 3.437601 0.693362 -0.468685 13 1 0 3.505096 5.463483 0.143665 14 6 0 4.200518 2.146265 1.022606 15 1 0 3.725624 1.599882 1.828241 16 1 0 5.234312 1.828855 0.975555 17 6 0 4.110198 3.686793 1.271930 18 1 0 3.497379 3.886620 2.140952 19 1 0 5.096162 4.093368 1.459933 20 6 0 2.073900 3.836545 -0.180971 21 1 0 2.930356 3.840404 -1.772534 22 6 0 1.995448 2.388530 -0.074413 23 1 0 1.781479 1.997299 0.920117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.521792 0.000000 3 C 3.488475 1.201802 0.000000 4 C 1.195761 3.448913 2.344825 0.000000 5 O 2.262325 2.301254 1.464936 1.361952 0.000000 6 C 4.628492 3.922274 3.219770 3.738965 3.940380 7 C 4.761372 3.339342 2.675040 3.679037 3.727955 8 C 3.289432 4.824499 3.694761 2.758470 3.731766 9 C 3.957953 4.721601 3.769748 3.357344 4.010757 10 H 5.524292 4.371823 3.907759 4.663933 4.713095 11 H 4.212398 5.405586 4.500858 3.852225 4.540990 12 H 3.110911 5.644177 4.472511 2.985470 4.191144 13 H 5.625733 3.221904 2.945373 4.484668 4.250122 14 C 4.586991 5.385375 4.359447 3.930888 4.748721 15 H 4.614236 5.797837 4.738415 4.071756 4.981769 16 H 5.379011 6.304118 5.308788 4.830866 5.697978 17 C 5.255755 4.639088 3.856585 4.312071 4.703568 18 H 5.482515 4.642424 3.933044 4.511120 4.810204 19 H 6.257792 5.404604 4.746081 5.330829 5.688856 20 C 3.491581 2.427419 1.408704 2.325641 2.268994 21 H 3.788827 3.022947 2.288425 2.865016 2.846711 22 C 2.455182 3.564837 2.373794 1.525493 2.326313 23 H 2.842942 4.192392 3.060894 2.143297 2.983053 6 7 8 9 10 6 C 0.000000 7 C 1.547393 0.000000 8 C 2.405034 2.656033 0.000000 9 C 1.402249 2.481299 1.453817 0.000000 10 H 1.075275 2.297561 3.400156 2.167001 0.000000 11 H 2.161746 3.485485 2.227860 1.072833 2.547873 12 H 3.352072 3.733301 1.078390 2.135139 4.271765 13 H 2.194428 1.078509 3.732283 3.404862 2.525110 14 C 2.879058 2.548916 1.562007 2.435500 3.787585 15 H 3.864956 3.312741 2.159243 3.362027 4.823017 16 H 3.256090 3.243655 2.171562 2.687843 3.969486 17 C 2.548767 1.542074 2.571510 2.917170 3.315386 18 H 3.458950 2.141223 3.246919 3.849085 4.244280 19 H 2.920071 2.169494 3.343277 3.406323 3.396763 20 C 2.280854 1.516548 2.515812 2.744208 3.191341 21 H 1.254047 1.986104 2.602881 1.852408 1.885789 22 C 2.828940 2.486178 1.636141 2.514616 3.881971 23 H 3.691725 3.049031 2.117297 3.334507 4.762314 11 12 13 14 15 11 H 0.000000 12 H 2.482142 0.000000 13 H 4.325958 4.809739 0.000000 14 C 3.334286 2.217412 3.501441 0.000000 15 H 4.213459 2.486082 4.220645 1.083100 0.000000 16 H 3.371299 2.569697 4.110079 1.082448 1.748040 17 C 3.955232 3.527429 2.189922 1.563185 2.193758 18 H 4.910509 4.124400 2.544742 2.184934 2.319278 19 H 4.338929 4.246226 2.478159 2.187383 2.869059 20 C 3.668973 3.438322 2.191036 2.971220 3.430421 21 H 2.432010 3.444008 2.576147 3.506597 4.314855 22 C 3.339028 2.260277 3.432482 2.474768 2.689901 23 H 4.186955 2.524235 3.948185 2.425787 2.182276 16 17 18 19 20 16 H 0.000000 17 C 2.191667 0.000000 18 H 2.934192 1.081979 0.000000 19 H 2.319855 1.082947 1.750040 0.000000 20 C 3.918747 2.505964 2.723991 3.448564 0.000000 21 H 4.111756 3.268697 3.954621 3.899173 1.807375 22 C 3.450494 2.823171 3.067232 3.856828 1.454048 23 H 3.457384 2.898464 2.829185 3.958792 2.163500 21 22 23 21 H 0.000000 22 C 2.421901 0.000000 23 H 3.459382 1.089924 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.937417 2.301620 0.035720 2 8 0 -2.117775 -2.215952 -0.039216 3 6 0 -1.555477 -1.160469 -0.157977 4 6 0 -1.548911 1.184267 -0.138726 5 8 0 -2.332708 0.075240 -0.035609 6 6 0 1.235207 -0.779072 1.402002 7 6 0 1.109166 -1.356925 -0.027902 8 6 0 1.189412 1.289990 0.176818 9 6 0 1.350873 0.617373 1.455529 10 1 0 1.527992 -1.398441 2.230781 11 1 0 1.353808 1.138263 2.393417 12 1 0 1.165820 2.366002 0.244383 13 1 0 1.096638 -2.435357 -0.030838 14 6 0 2.306491 0.763909 -0.779864 15 1 0 2.196917 1.266868 -1.732824 16 1 0 3.273784 1.033621 -0.375770 17 6 0 2.198593 -0.785378 -0.957672 18 1 0 1.928481 -1.023748 -1.977916 19 1 0 3.152802 -1.252877 -0.748616 20 6 0 -0.230374 -0.720371 -0.344686 21 1 0 -0.010184 -0.639159 1.447387 22 6 0 -0.157497 0.716684 -0.554012 23 1 0 0.032241 1.037514 -1.578220 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2784686 0.8384577 0.6277404 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.3683301357 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.77D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\final project\Dielsalder_react_prod_ENDO_Qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.003510 -0.001662 0.000737 Ang= 0.45 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.538466809 A.U. after 14 cycles NFock= 14 Conv=0.98D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001018586 0.000653993 -0.000503546 2 8 0.000409949 -0.001244914 0.000147633 3 6 -0.000209197 -0.001886852 -0.000737781 4 6 -0.001269360 -0.000003184 0.001478771 5 8 -0.000747064 0.000812890 0.000395588 6 6 -0.001122147 -0.001707059 -0.000416966 7 6 -0.000800664 -0.001485022 0.001653601 8 6 0.002571360 -0.000133795 -0.001050319 9 6 0.001304348 0.001894087 0.000246730 10 1 0.000891270 -0.000099378 0.000124519 11 1 -0.000419810 0.000134400 -0.000076957 12 1 -0.000973986 0.000263393 0.000649617 13 1 -0.000690961 0.000033266 -0.001094949 14 6 0.001229728 0.000222700 0.000055872 15 1 -0.000436083 -0.000151556 -0.000012150 16 1 0.000032593 -0.000054273 0.000331914 17 6 0.001320330 -0.000586204 -0.000603679 18 1 0.000226035 0.000412774 0.000001927 19 1 0.000328900 -0.000533192 -0.000242453 20 6 -0.000819666 0.003566022 -0.002678825 21 1 -0.000130654 -0.000373266 0.003639171 22 6 -0.000811682 -0.000102558 0.001145574 23 1 -0.000901826 0.000367728 -0.002453291 ------------------------------------------------------------------- Cartesian Forces: Max 0.003639171 RMS 0.001128408 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002104910 RMS 0.000473198 Search for a saddle point. Step number 112 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 106 107 108 109 110 111 112 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01985 -0.00210 0.00411 0.01146 0.01329 Eigenvalues --- 0.01450 0.01739 0.01957 0.02092 0.02232 Eigenvalues --- 0.02573 0.02795 0.02932 0.03432 0.03759 Eigenvalues --- 0.03802 0.03969 0.04139 0.04311 0.04371 Eigenvalues --- 0.04838 0.04985 0.05631 0.06118 0.06536 Eigenvalues --- 0.06859 0.07786 0.08068 0.08416 0.09704 Eigenvalues --- 0.11393 0.11922 0.12193 0.12477 0.13924 Eigenvalues --- 0.14686 0.15770 0.17264 0.18399 0.19976 Eigenvalues --- 0.22396 0.23234 0.23600 0.24846 0.25695 Eigenvalues --- 0.26889 0.27672 0.28180 0.29336 0.29499 Eigenvalues --- 0.29664 0.30080 0.30732 0.31145 0.34230 Eigenvalues --- 0.35192 0.35651 0.35808 0.36397 0.45602 Eigenvalues --- 0.57345 0.85695 0.872671000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R27 D38 D21 D27 D81 1 0.33181 -0.19651 0.19260 -0.18994 -0.18253 D22 R21 D40 A14 D39 1 0.18011 -0.17799 -0.17407 -0.16883 -0.16297 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00095 -0.00210 -0.00010 -0.01985 2 R2 0.00068 0.00160 -0.00044 -0.00210 3 R3 -0.02381 0.01506 0.00090 0.00411 4 R4 0.01061 -0.01681 0.00045 0.01146 5 R5 -0.01782 -0.00584 0.00021 0.01329 6 R6 0.00257 0.01408 0.00018 0.01450 7 R7 -0.00892 -0.00070 -0.00026 0.01739 8 R8 -0.02297 0.02112 0.00012 0.01957 9 R9 0.00079 -0.00019 0.00042 0.02092 10 R10 -0.00723 0.01423 0.00042 0.02232 11 R11 0.00373 -0.02947 0.00061 0.02573 12 R12 -0.02597 0.00935 0.00029 0.02795 13 R13 -0.24374 -0.08998 -0.00039 0.02932 14 R14 -0.00792 -0.03584 0.00034 0.03432 15 R15 0.01133 -0.00982 0.00161 0.03759 16 R16 -0.04100 0.02039 -0.00062 0.03802 17 R17 -0.21869 0.04138 -0.00054 0.03969 18 R18 -0.17417 0.09154 -0.00083 0.04139 19 R19 0.00090 0.00110 -0.00105 0.04311 20 R20 -0.27638 0.09178 0.00037 0.04371 21 R21 -0.23339 -0.17799 0.00046 0.04838 22 R22 0.00159 0.00206 -0.00005 0.04985 23 R23 0.00164 -0.00139 0.00061 0.05631 24 R24 -0.05445 0.01618 -0.00039 0.06118 25 R25 0.00164 -0.00050 -0.00012 0.06536 26 R26 0.00161 0.00042 0.00034 0.06859 27 R27 -0.04999 0.33181 -0.00023 0.07786 28 R28 0.07783 -0.03212 -0.00011 0.08068 29 R29 -0.04409 0.00578 0.00058 0.08416 30 A1 -0.01382 -0.00445 0.00033 0.09704 31 A2 -0.01260 0.00068 -0.00030 0.11393 32 A3 0.02574 0.00422 0.00192 0.11922 33 A4 -0.01319 0.01803 0.00083 0.12193 34 A5 -0.00602 -0.00006 -0.00084 0.12477 35 A6 0.01862 -0.01729 -0.00223 0.13924 36 A7 -0.00049 -0.00957 -0.00223 0.14686 37 A8 -0.02155 -0.02208 -0.00031 0.15770 38 A9 0.02049 -0.00846 -0.00148 0.17264 39 A10 0.00189 -0.03039 0.00060 0.18399 40 A11 -0.02099 -0.03353 0.00115 0.19976 41 A12 0.00059 0.06172 -0.00120 0.22396 42 A13 0.12145 -0.03494 0.00028 0.23234 43 A14 0.10023 -0.16883 0.00049 0.23600 44 A15 -0.02537 -0.00763 -0.00162 0.24846 45 A16 0.05102 -0.00173 -0.00136 0.25695 46 A17 -0.11020 0.01628 0.00026 0.26889 47 A18 0.04471 0.03805 0.00066 0.27672 48 A19 -0.01910 0.00197 -0.00041 0.28180 49 A20 0.04842 0.02667 0.00009 0.29336 50 A21 0.13415 -0.07846 -0.00025 0.29499 51 A22 0.14517 -0.06639 0.00028 0.29664 52 A23 -0.03997 -0.01233 0.00009 0.30080 53 A24 -0.04489 0.04822 -0.00014 0.30732 54 A25 -0.07614 0.01158 0.00025 0.31145 55 A26 -0.09346 0.05996 0.00047 0.34230 56 A27 -0.01852 0.02355 -0.00009 0.35192 57 A28 0.00867 -0.00235 0.00047 0.35651 58 A29 0.01398 0.00282 0.00048 0.35808 59 A30 0.02060 -0.02556 -0.00046 0.36397 60 A31 0.00152 0.00317 -0.00110 0.45602 61 A32 -0.03636 0.02238 -0.00181 0.57345 62 A33 -0.00614 0.00362 0.00053 0.85695 63 A34 0.00427 -0.01584 -0.00168 0.87267 64 A35 0.01704 0.01110 0.000001000.00000 65 A36 0.01190 -0.02391 0.000001000.00000 66 A37 -0.01212 -0.00499 0.000001000.00000 67 A38 0.00476 0.02073 0.000001000.00000 68 A39 -0.00157 -0.01326 0.000001000.00000 69 A40 -0.00553 0.01952 0.000001000.00000 70 A41 0.00221 0.00197 0.000001000.00000 71 A42 0.02737 -0.03655 0.000001000.00000 72 A43 -0.07275 0.00746 0.000001000.00000 73 A44 -0.03263 0.00344 0.000001000.00000 74 A45 -0.07896 -0.12909 0.000001000.00000 75 A46 -0.03892 0.00002 0.000001000.00000 76 A47 -0.10538 0.01091 0.000001000.00000 77 A48 0.00283 0.02485 0.000001000.00000 78 A49 0.03351 -0.01359 0.000001000.00000 79 A50 0.06395 0.02561 0.000001000.00000 80 A51 -0.10122 -0.06026 0.000001000.00000 81 A52 -0.01369 0.00529 0.000001000.00000 82 A53 0.04901 -0.00351 0.000001000.00000 83 A54 -0.00195 0.02180 0.000001000.00000 84 A55 0.02739 0.03325 0.000001000.00000 85 A56 0.03531 0.00177 0.000001000.00000 86 A57 -0.06856 -0.00314 0.000001000.00000 87 A58 -0.03757 -0.01801 0.000001000.00000 88 A59 -0.00031 0.00655 0.000001000.00000 89 D1 -0.00316 -0.12776 0.000001000.00000 90 D2 0.00958 -0.13607 0.000001000.00000 91 D3 -0.18607 -0.07499 0.000001000.00000 92 D4 0.00837 0.08480 0.000001000.00000 93 D5 0.00554 0.05995 0.000001000.00000 94 D6 -0.20201 -0.06457 0.000001000.00000 95 D7 -0.00757 0.09522 0.000001000.00000 96 D8 -0.01040 0.07037 0.000001000.00000 97 D9 -0.01511 0.16054 0.000001000.00000 98 D10 0.00157 0.14130 0.000001000.00000 99 D11 0.09006 -0.10759 0.000001000.00000 100 D12 0.01096 -0.11251 0.000001000.00000 101 D13 0.07952 -0.10937 0.000001000.00000 102 D14 0.07229 -0.08681 0.000001000.00000 103 D15 -0.00682 -0.09173 0.000001000.00000 104 D16 0.06175 -0.08859 0.000001000.00000 105 D17 -0.02585 -0.00952 0.000001000.00000 106 D18 0.02394 -0.02201 0.000001000.00000 107 D19 0.08872 -0.04172 0.000001000.00000 108 D20 0.02207 -0.13070 0.000001000.00000 109 D21 -0.02837 0.19260 0.000001000.00000 110 D22 0.02142 0.18011 0.000001000.00000 111 D23 0.08620 0.16040 0.000001000.00000 112 D24 0.01955 0.07142 0.000001000.00000 113 D25 -0.03696 0.00801 0.000001000.00000 114 D26 -0.01441 0.13083 0.000001000.00000 115 D27 -0.03060 -0.18994 0.000001000.00000 116 D28 -0.00805 -0.06711 0.000001000.00000 117 D29 -0.03121 0.02435 0.000001000.00000 118 D30 -0.02886 0.05789 0.000001000.00000 119 D31 -0.02707 0.04679 0.000001000.00000 120 D32 0.01617 0.02611 0.000001000.00000 121 D33 0.01852 0.05966 0.000001000.00000 122 D34 0.02031 0.04855 0.000001000.00000 123 D35 0.05669 0.02130 0.000001000.00000 124 D36 0.05904 0.05484 0.000001000.00000 125 D37 0.06083 0.04374 0.000001000.00000 126 D38 0.09726 -0.19651 0.000001000.00000 127 D39 0.09961 -0.16297 0.000001000.00000 128 D40 0.10140 -0.17407 0.000001000.00000 129 D41 0.13044 0.12433 0.000001000.00000 130 D42 -0.07514 0.02290 0.000001000.00000 131 D43 -0.06241 -0.01191 0.000001000.00000 132 D44 0.19285 0.06540 0.000001000.00000 133 D45 -0.01272 -0.03604 0.000001000.00000 134 D46 0.00000 -0.07084 0.000001000.00000 135 D47 0.10681 0.06733 0.000001000.00000 136 D48 -0.09877 -0.03411 0.000001000.00000 137 D49 -0.08604 -0.06891 0.000001000.00000 138 D50 -0.05900 -0.06626 0.000001000.00000 139 D51 -0.14929 0.14881 0.000001000.00000 140 D52 0.02312 0.04014 0.000001000.00000 141 D53 0.00091 -0.08462 0.000001000.00000 142 D54 -0.00498 0.04642 0.000001000.00000 143 D55 -0.02719 -0.07834 0.000001000.00000 144 D56 -0.00876 0.03660 0.000001000.00000 145 D57 -0.03098 -0.08816 0.000001000.00000 146 D58 -0.03162 0.13976 0.000001000.00000 147 D59 -0.05384 0.01500 0.000001000.00000 148 D60 0.00151 -0.06257 0.000001000.00000 149 D61 0.00639 -0.07066 0.000001000.00000 150 D62 0.00530 -0.04035 0.000001000.00000 151 D63 -0.01475 -0.04833 0.000001000.00000 152 D64 -0.00987 -0.05641 0.000001000.00000 153 D65 -0.01096 -0.02610 0.000001000.00000 154 D66 -0.13161 0.00979 0.000001000.00000 155 D67 -0.12673 0.00170 0.000001000.00000 156 D68 -0.12782 0.03201 0.000001000.00000 157 D69 -0.12917 -0.01316 0.000001000.00000 158 D70 -0.12429 -0.02125 0.000001000.00000 159 D71 -0.12538 0.00907 0.000001000.00000 160 D72 -0.05467 -0.09875 0.000001000.00000 161 D73 0.03911 -0.08172 0.000001000.00000 162 D74 -0.02485 -0.10971 0.000001000.00000 163 D75 -0.09635 -0.07810 0.000001000.00000 164 D76 -0.00258 -0.06107 0.000001000.00000 165 D77 -0.06654 -0.08906 0.000001000.00000 166 D78 0.01368 -0.09232 0.000001000.00000 167 D79 0.10746 -0.07529 0.000001000.00000 168 D80 0.04349 -0.10328 0.000001000.00000 169 D81 0.01620 -0.18253 0.000001000.00000 170 D82 0.00880 -0.08820 0.000001000.00000 171 D83 0.02116 -0.00101 0.000001000.00000 172 D84 0.01263 -0.03046 0.000001000.00000 173 D85 0.01095 -0.02418 0.000001000.00000 174 D86 0.01628 0.02675 0.000001000.00000 175 D87 0.00775 -0.00270 0.000001000.00000 176 D88 0.00607 0.00358 0.000001000.00000 177 D89 0.01027 0.02526 0.000001000.00000 178 D90 0.00174 -0.00419 0.000001000.00000 179 D91 0.00006 0.00209 0.000001000.00000 180 D92 0.08643 -0.00301 0.000001000.00000 181 D93 0.09536 -0.02040 0.000001000.00000 182 D94 0.00667 0.00927 0.000001000.00000 183 D95 -0.12497 -0.04737 0.000001000.00000 184 D96 0.14791 0.12496 0.000001000.00000 185 D97 0.01627 0.06832 0.000001000.00000 186 D98 -0.13733 -0.02889 0.000001000.00000 187 D99 -0.14679 0.00399 0.000001000.00000 188 D100 0.09062 0.00818 0.000001000.00000 189 D101 0.10919 -0.00129 0.000001000.00000 190 D102 -0.00160 -0.04241 0.000001000.00000 191 D103 -0.01141 -0.00613 0.000001000.00000 192 D104 0.01651 -0.04873 0.000001000.00000 193 D105 0.00670 -0.01244 0.000001000.00000 194 D106 -0.07810 -0.05293 0.000001000.00000 195 D107 -0.10535 -0.01761 0.000001000.00000 RFO step: Lambda0=4.730059070D-07 Lambda=-2.21410462D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.787 Iteration 1 RMS(Cart)= 0.03860451 RMS(Int)= 0.00196529 Iteration 2 RMS(Cart)= 0.00188756 RMS(Int)= 0.00126713 Iteration 3 RMS(Cart)= 0.00000322 RMS(Int)= 0.00126713 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00126713 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25966 -0.00072 0.00000 -0.00192 -0.00192 2.25775 R2 2.27108 -0.00131 0.00000 -0.00612 -0.00612 2.26496 R3 2.76833 -0.00086 0.00000 0.00235 0.00226 2.77059 R4 2.66206 -0.00046 0.00000 -0.00101 -0.00058 2.66148 R5 2.57372 -0.00019 0.00000 -0.00312 -0.00359 2.57013 R6 2.88276 -0.00025 0.00000 0.00140 0.00149 2.88426 R7 2.92415 0.00034 0.00000 0.00543 0.00497 2.92912 R8 2.64987 -0.00210 0.00000 -0.02368 -0.02338 2.62649 R9 2.03197 0.00037 0.00000 0.00149 0.00149 2.03347 R10 2.03809 0.00049 0.00000 0.00888 0.00939 2.04748 R11 2.91410 0.00037 0.00000 -0.00045 -0.00029 2.91381 R12 2.86586 0.00090 0.00000 0.02000 0.02167 2.88753 R13 3.75319 -0.00113 0.00000 -0.02054 -0.02216 3.73103 R14 2.74732 -0.00010 0.00000 0.00545 0.00606 2.75337 R15 2.03786 -0.00017 0.00000 -0.00678 -0.00763 2.03023 R16 2.95177 0.00053 0.00000 0.00875 0.00757 2.95934 R17 3.09186 0.00163 0.00000 0.01405 0.01420 3.10606 R18 4.00111 0.00051 0.00000 0.07091 0.07112 4.07223 R19 2.02736 -0.00012 0.00000 -0.00137 -0.00137 2.02599 R20 4.77011 -0.00019 0.00000 0.11956 0.12018 4.89029 R21 4.86821 -0.00070 0.00000 -0.01394 -0.01442 4.85379 R22 2.04676 0.00026 0.00000 0.00208 0.00208 2.04884 R23 2.04553 0.00003 0.00000 0.00003 0.00003 2.04556 R24 2.95399 -0.00032 0.00000 0.00181 0.00030 2.95429 R25 2.04464 -0.00005 0.00000 0.00018 0.00018 2.04482 R26 2.04647 0.00006 0.00000 0.00020 0.00020 2.04667 R27 3.41544 -0.00193 0.00000 -0.04078 -0.03907 3.37637 R28 2.74775 -0.00013 0.00000 0.01491 0.01536 2.76311 R29 2.05966 -0.00190 0.00000 -0.00795 -0.00826 2.05139 A1 2.07640 -0.00066 0.00000 -0.00290 -0.00296 2.07344 A2 2.38559 -0.00040 0.00000 0.00230 0.00214 2.38773 A3 1.81998 0.00106 0.00000 -0.00014 0.00004 1.82002 A4 2.16865 0.00008 0.00000 0.00049 0.00070 2.16935 A5 2.24270 -0.00043 0.00000 -0.00245 -0.00227 2.24043 A6 1.87123 0.00037 0.00000 0.00152 0.00109 1.87232 A7 1.95543 -0.00077 0.00000 -0.00502 -0.00601 1.94942 A8 1.99751 0.00074 0.00000 0.00886 0.00808 2.00559 A9 2.11684 -0.00023 0.00000 -0.00068 -0.00048 2.11636 A10 2.11969 -0.00054 0.00000 0.00077 0.00077 2.12046 A11 1.95721 0.00006 0.00000 -0.00568 -0.00528 1.95193 A12 1.94035 -0.00077 0.00000 -0.00399 -0.00413 1.93622 A13 1.67923 0.00004 0.00000 -0.01385 -0.01285 1.66638 A14 0.68336 0.00040 0.00000 -0.00974 -0.00942 0.67394 A15 1.95754 0.00044 0.00000 0.01449 0.01400 1.97154 A16 1.99202 -0.00064 0.00000 -0.01244 -0.01324 1.97878 A17 1.92037 0.00077 0.00000 0.01750 0.01744 1.93781 A18 2.36325 -0.00047 0.00000 -0.01562 -0.01553 2.34772 A19 1.99211 0.00037 0.00000 -0.00983 -0.00986 1.98225 A20 1.87911 -0.00031 0.00000 -0.00803 -0.00779 1.87132 A21 1.89884 0.00026 0.00000 -0.00706 -0.00763 1.89121 A22 2.39587 -0.00032 0.00000 -0.02321 -0.02408 2.37178 A23 1.97151 -0.00006 0.00000 -0.01535 -0.01647 1.95503 A24 1.93864 -0.00054 0.00000 0.03118 0.03141 1.97005 A25 1.76924 0.00028 0.00000 0.01067 0.01147 1.78071 A26 1.41316 0.00074 0.00000 0.02178 0.02253 1.43569 A27 2.00204 -0.00022 0.00000 0.00141 0.00163 2.00367 A28 2.11427 0.00003 0.00000 0.00736 0.00673 2.12100 A29 2.14670 0.00013 0.00000 0.00056 -0.00010 2.14660 A30 1.88613 0.00001 0.00000 -0.00152 -0.00123 1.88490 A31 1.90341 0.00004 0.00000 -0.00276 -0.00269 1.90071 A32 1.93276 -0.00013 0.00000 0.00356 0.00297 1.93572 A33 1.87880 -0.00001 0.00000 0.00242 0.00232 1.88112 A34 1.93176 -0.00005 0.00000 -0.00272 -0.00262 1.92914 A35 1.92954 0.00014 0.00000 0.00091 0.00117 1.93071 A36 1.92572 -0.00007 0.00000 -0.00314 -0.00227 1.92346 A37 1.88653 -0.00036 0.00000 -0.00881 -0.00917 1.87736 A38 1.92420 0.00048 0.00000 0.01440 0.01425 1.93845 A39 1.92074 0.00027 0.00000 0.00219 0.00177 1.92250 A40 1.92312 -0.00033 0.00000 -0.00370 -0.00388 1.91924 A41 1.88272 0.00001 0.00000 -0.00092 -0.00073 1.88199 A42 2.30776 0.00108 0.00000 0.05415 0.04628 2.35404 A43 1.56802 0.00073 0.00000 0.14084 0.13956 1.70757 A44 1.95518 -0.00069 0.00000 -0.00625 -0.00781 1.94737 A45 1.27044 -0.00010 0.00000 -0.00102 -0.00258 1.26785 A46 1.98301 -0.00042 0.00000 -0.00780 -0.00925 1.97376 A47 3.52320 0.00004 0.00000 0.13459 0.13174 3.65494 A48 1.66932 -0.00037 0.00000 0.04514 0.04391 1.71322 A49 0.81744 0.00062 0.00000 0.01294 0.01367 0.83111 A50 0.99090 0.00037 0.00000 0.00780 0.00807 0.99896 A51 2.11983 0.00023 0.00000 0.04721 0.04690 2.16674 A52 1.79059 0.00005 0.00000 -0.01369 -0.01498 1.77560 A53 1.90115 -0.00053 0.00000 -0.05537 -0.05578 1.84536 A54 1.89997 -0.00017 0.00000 -0.00292 -0.00196 1.89801 A55 1.74497 0.00021 0.00000 0.04080 0.04150 1.78647 A56 3.69173 -0.00049 0.00000 -0.06906 -0.07077 3.62097 A57 4.13274 -0.00005 0.00000 0.05469 0.05397 4.18671 A58 0.86494 0.00043 0.00000 -0.02388 -0.02430 0.84064 A59 1.10916 0.00036 0.00000 -0.02790 -0.02885 1.08032 D1 3.09731 -0.00019 0.00000 -0.01831 -0.01718 3.08014 D2 -0.00001 -0.00025 0.00000 -0.00487 -0.00468 -0.00470 D3 -0.41451 -0.00006 0.00000 0.12666 0.12996 -0.28455 D4 -1.57153 -0.00020 0.00000 0.01007 0.00825 -1.56329 D5 3.04233 0.00018 0.00000 -0.03506 -0.03566 3.00668 D6 2.67062 0.00003 0.00000 0.10929 0.11373 2.78435 D7 1.51360 -0.00011 0.00000 -0.00730 -0.00798 1.50562 D8 -0.15572 0.00027 0.00000 -0.05244 -0.05189 -0.20761 D9 -3.03224 0.00055 0.00000 0.04459 0.04499 -2.98725 D10 0.14399 0.00021 0.00000 0.05708 0.05680 0.20079 D11 0.83119 -0.00045 0.00000 -0.08405 -0.08431 0.74688 D12 2.95467 -0.00049 0.00000 -0.06947 -0.06950 2.88516 D13 -1.17808 -0.00044 0.00000 -0.12415 -0.12347 -1.30155 D14 -2.34699 -0.00007 0.00000 -0.09715 -0.09666 -2.44365 D15 -0.22351 -0.00011 0.00000 -0.08257 -0.08186 -0.30537 D16 1.92694 -0.00006 0.00000 -0.13725 -0.13583 1.79111 D17 3.06714 0.00025 0.00000 0.01528 0.01439 3.08153 D18 0.85997 0.00023 0.00000 0.00357 0.00314 0.86311 D19 -1.13507 -0.00043 0.00000 -0.00815 -0.00897 -1.14404 D20 -1.53457 0.00028 0.00000 0.01807 0.01761 -1.51696 D21 0.25274 0.00045 0.00000 -0.01378 -0.01415 0.23859 D22 -1.95443 0.00042 0.00000 -0.02550 -0.02540 -1.97983 D23 2.33372 -0.00023 0.00000 -0.03721 -0.03751 2.29620 D24 1.93422 0.00047 0.00000 -0.01099 -0.01093 1.92329 D25 0.10928 0.00021 0.00000 -0.00290 -0.00282 0.10646 D26 3.04260 -0.00012 0.00000 0.04462 0.04494 3.08754 D27 2.92309 0.00008 0.00000 0.02592 0.02554 2.94863 D28 -0.42678 -0.00025 0.00000 0.07344 0.07330 -0.35348 D29 -0.80446 -0.00013 0.00000 0.00794 0.00736 -0.79709 D30 -2.90546 -0.00020 0.00000 0.01260 0.01218 -2.89328 D31 1.32373 -0.00027 0.00000 0.01079 0.01051 1.33424 D32 -3.01145 0.00005 0.00000 0.00734 0.00674 -3.00471 D33 1.17074 -0.00002 0.00000 0.01200 0.01156 1.18229 D34 -0.88326 -0.00009 0.00000 0.01019 0.00989 -0.87337 D35 1.03427 -0.00007 0.00000 -0.00151 -0.00110 1.03317 D36 -1.06673 -0.00014 0.00000 0.00315 0.00371 -1.06302 D37 -3.12073 -0.00021 0.00000 0.00134 0.00204 -3.11868 D38 -0.14707 -0.00008 0.00000 -0.00144 -0.00165 -0.14872 D39 -2.24807 -0.00014 0.00000 0.00322 0.00316 -2.24490 D40 1.98112 -0.00022 0.00000 0.00141 0.00150 1.98262 D41 -1.56819 -0.00006 0.00000 -0.15474 -0.15914 -1.72732 D42 -0.28642 0.00026 0.00000 0.01982 0.02005 -0.26638 D43 1.25431 -0.00033 0.00000 0.00939 0.00868 1.26299 D44 0.48533 -0.00019 0.00000 -0.17353 -0.17673 0.30860 D45 1.76709 0.00013 0.00000 0.00103 0.00245 1.76954 D46 -2.97536 -0.00046 0.00000 -0.00940 -0.00891 -2.98427 D47 2.70368 0.00055 0.00000 -0.14915 -0.15366 2.55002 D48 -2.29774 0.00087 0.00000 0.02540 0.02552 -2.27222 D49 -0.75701 0.00028 0.00000 0.01498 0.01415 -0.74285 D50 2.68061 0.00069 0.00000 0.02673 0.02766 2.70827 D51 1.55521 0.00093 0.00000 0.02387 0.02455 1.57976 D52 3.02428 -0.00045 0.00000 0.03710 0.03720 3.06148 D53 0.09530 -0.00009 0.00000 -0.01232 -0.01226 0.08304 D54 -1.05540 -0.00051 0.00000 0.00349 0.00299 -1.05241 D55 2.29880 -0.00016 0.00000 -0.04593 -0.04646 2.25234 D56 0.84846 -0.00021 0.00000 0.00878 0.00909 0.85754 D57 -2.08052 0.00014 0.00000 -0.04065 -0.04037 -2.12089 D58 0.61755 0.00014 0.00000 0.01793 0.01822 0.63577 D59 -2.31143 0.00049 0.00000 -0.03150 -0.03124 -2.34267 D60 -3.13404 0.00002 0.00000 0.00133 0.00107 -3.13296 D61 -1.09641 0.00003 0.00000 0.00189 0.00170 -1.09471 D62 1.03062 0.00016 0.00000 0.00349 0.00328 1.03390 D63 -0.91844 0.00022 0.00000 -0.02864 -0.02874 -0.94718 D64 1.11918 0.00023 0.00000 -0.02809 -0.02811 1.09107 D65 -3.03697 0.00035 0.00000 -0.02649 -0.02653 -3.06350 D66 1.15705 -0.00028 0.00000 0.00741 0.00740 1.16446 D67 -3.08850 -0.00027 0.00000 0.00796 0.00803 -3.08047 D68 -0.96147 -0.00015 0.00000 0.00956 0.00961 -0.95186 D69 0.76002 0.00017 0.00000 0.02024 0.02060 0.78062 D70 2.79765 0.00018 0.00000 0.02079 0.02123 2.81888 D71 -1.35851 0.00030 0.00000 0.02239 0.02281 -1.33570 D72 1.36569 0.00037 0.00000 0.01778 0.01631 1.38200 D73 -0.70471 0.00029 0.00000 0.00508 0.00417 -0.70054 D74 -2.83030 -0.00002 0.00000 0.00481 0.00508 -2.82522 D75 -0.84129 0.00008 0.00000 0.01349 0.01227 -0.82901 D76 -2.91169 0.00000 0.00000 0.00079 0.00013 -2.91155 D77 1.24591 -0.00031 0.00000 0.00053 0.00104 1.24695 D78 -2.94020 0.00025 0.00000 0.01110 0.00999 -2.93020 D79 1.27259 0.00017 0.00000 -0.00160 -0.00215 1.27044 D80 -0.85300 -0.00014 0.00000 -0.00186 -0.00124 -0.85424 D81 0.44155 -0.00023 0.00000 -0.00367 -0.00341 0.43814 D82 2.29693 0.00005 0.00000 0.00448 0.00517 2.30210 D83 -0.09756 0.00039 0.00000 -0.00788 -0.00758 -0.10514 D84 1.98278 0.00007 0.00000 -0.01935 -0.01920 1.96358 D85 -2.22638 0.00005 0.00000 -0.02141 -0.02140 -2.24779 D86 -2.18895 0.00049 0.00000 -0.00651 -0.00627 -2.19522 D87 -0.10861 0.00017 0.00000 -0.01799 -0.01788 -0.12649 D88 1.96541 0.00015 0.00000 -0.02005 -0.02009 1.94532 D89 2.01407 0.00045 0.00000 -0.00837 -0.00822 2.00585 D90 -2.18878 0.00013 0.00000 -0.01984 -0.01984 -2.20861 D91 -0.11476 0.00011 0.00000 -0.02191 -0.02204 -0.13680 D92 2.35238 0.00090 0.00000 -0.00238 -0.00171 2.35068 D93 1.88791 0.00069 0.00000 -0.00613 -0.00557 1.88234 D94 0.23406 -0.00022 0.00000 0.08241 0.08119 0.31525 D95 2.50116 -0.00001 0.00000 0.12890 0.12706 2.62822 D96 -2.65424 -0.00034 0.00000 -0.05956 -0.05701 -2.71125 D97 -0.38714 -0.00013 0.00000 -0.01306 -0.01113 -0.39828 D98 2.31726 -0.00010 0.00000 0.12337 0.11774 2.43500 D99 2.11113 -0.00015 0.00000 0.13832 0.13246 2.24359 D100 2.67673 -0.00001 0.00000 -0.04572 -0.04480 2.63192 D101 2.43905 -0.00026 0.00000 -0.05001 -0.04932 2.38973 D102 -1.62070 0.00047 0.00000 0.00206 0.00273 -1.61796 D103 -1.94150 0.00036 0.00000 0.01892 0.01961 -1.92188 D104 -1.86165 0.00026 0.00000 -0.00533 -0.00505 -1.86670 D105 -2.18245 0.00015 0.00000 0.01153 0.01183 -2.17062 D106 2.24019 0.00013 0.00000 0.05119 0.04966 2.28985 D107 1.80460 0.00019 0.00000 0.06346 0.06161 1.86620 Item Value Threshold Converged? Maximum Force 0.002105 0.000450 NO RMS Force 0.000473 0.000300 NO Maximum Displacement 0.225364 0.001800 NO RMS Displacement 0.038469 0.001200 NO Predicted change in Energy=-8.705863D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.466591 1.003645 -1.444345 2 8 0 0.426019 5.482536 -0.909058 3 6 0 0.883253 4.387472 -0.740744 4 6 0 0.805560 2.065182 -1.013462 5 8 0 0.121808 3.224749 -1.207467 6 6 0 4.111376 3.861061 -1.275694 7 6 0 3.480743 4.386322 0.039212 8 6 0 3.499726 1.750650 -0.313558 9 6 0 4.167293 2.476694 -1.385998 10 1 0 4.709796 4.499511 -1.901944 11 1 0 4.537618 1.999427 -2.271710 12 1 0 3.487094 0.686171 -0.458313 13 1 0 3.516388 5.467534 0.099488 14 6 0 4.203518 2.152547 1.026425 15 1 0 3.721588 1.611854 1.833197 16 1 0 5.237924 1.835930 0.987924 17 6 0 4.108226 3.694474 1.266049 18 1 0 3.473286 3.900852 2.117602 19 1 0 5.090767 4.096920 1.479724 20 6 0 2.081476 3.840601 -0.241977 21 1 0 2.989065 3.798661 -1.780422 22 6 0 1.997019 2.386378 -0.115243 23 1 0 1.723734 2.032469 0.873942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.510946 0.000000 3 C 3.481227 1.198564 0.000000 4 C 1.194747 3.439950 2.339538 0.000000 5 O 2.260152 2.297649 1.466135 1.360055 0.000000 6 C 4.634406 4.042951 3.314220 3.771255 4.040568 7 C 4.767447 3.381159 2.712064 3.694918 3.766417 8 C 3.322139 4.871269 3.739151 2.801308 3.792409 9 C 3.983525 4.822829 3.853874 3.407253 4.117937 10 H 5.516816 4.505875 4.000421 4.685980 4.812166 11 H 4.271929 5.558247 4.626122 3.939006 4.704615 12 H 3.193194 5.707755 4.534246 3.066022 4.281444 13 H 5.622365 3.250810 2.967478 4.490350 4.273334 14 C 4.624858 5.394851 4.375150 3.964202 4.774960 15 H 4.659099 5.776064 4.731319 4.100268 4.980510 16 H 5.419802 6.328562 5.334962 4.868671 5.737874 17 C 5.277149 4.635397 3.861077 4.331093 4.714918 18 H 5.488305 4.576923 3.887829 4.504444 4.769235 19 H 6.285024 5.420893 4.766348 5.357885 5.715962 20 C 3.478773 2.425177 1.408395 2.318461 2.269744 21 H 3.779939 3.188089 2.421172 2.891517 2.979734 22 C 2.453706 3.561513 2.374048 1.526283 2.326421 23 H 2.830784 4.094644 2.976517 2.099145 2.884434 6 7 8 9 10 6 C 0.000000 7 C 1.550023 0.000000 8 C 2.398677 2.659243 0.000000 9 C 1.389879 2.479768 1.457022 0.000000 10 H 1.076065 2.300319 3.397569 2.156918 0.000000 11 H 2.153930 3.486347 2.230128 1.072106 2.533139 12 H 3.337329 3.733456 1.074351 2.128202 4.256834 13 H 2.196791 1.083477 3.739801 3.402274 2.523296 14 C 2.868320 2.546908 1.566014 2.434372 3.786806 15 H 3.856951 3.312713 2.162647 3.363008 4.823525 16 H 3.239480 3.239173 2.173122 2.681853 3.965466 17 C 2.547198 1.541920 2.577573 2.918875 3.323575 18 H 3.452998 2.134348 3.245706 3.845138 4.247835 19 H 2.933797 2.179680 3.354438 3.419108 3.426792 20 C 2.278044 1.528014 2.526747 2.742200 3.177691 21 H 1.232163 1.974376 2.570372 1.814218 1.861954 22 C 2.826984 2.495009 1.643657 2.516558 3.875150 23 H 3.696689 3.053601 2.154930 3.357923 4.765333 11 12 13 14 15 11 H 0.000000 12 H 2.473187 0.000000 13 H 4.323570 4.813879 0.000000 14 C 3.318549 2.206348 3.510056 0.000000 15 H 4.203140 2.482518 4.232508 1.084199 0.000000 16 H 3.338020 2.545379 4.116012 1.082462 1.750421 17 C 3.946303 3.522658 2.203379 1.563342 2.192819 18 H 4.900437 4.119430 2.555217 2.186430 2.319926 19 H 4.333441 4.238038 2.502460 2.184782 2.859221 20 C 3.679997 3.460201 2.196015 2.993565 3.458848 21 H 2.424175 3.418128 2.568515 3.473180 4.286836 22 C 3.354807 2.286641 3.442109 2.495340 2.714856 23 H 4.220683 2.587829 3.951336 2.487368 2.255773 16 17 18 19 20 16 H 0.000000 17 C 2.192660 0.000000 18 H 2.941773 1.082074 0.000000 19 H 2.318534 1.083054 1.749735 0.000000 20 C 3.936309 2.530457 2.740142 3.476462 0.000000 21 H 4.071047 3.247208 3.929314 3.890330 1.786699 22 C 3.467483 2.841879 3.075483 3.878292 1.462176 23 H 3.521527 2.932885 2.845783 3.995728 2.154668 21 22 23 21 H 0.000000 22 C 2.398233 0.000000 23 H 3.430181 1.085551 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.939181 2.302288 0.053186 2 8 0 -2.163339 -2.202422 -0.024163 3 6 0 -1.588321 -1.156287 -0.131468 4 6 0 -1.563123 1.183114 -0.129714 5 8 0 -2.364601 0.085941 -0.069760 6 6 0 1.304360 -0.710896 1.423548 7 6 0 1.111139 -1.361531 0.030023 8 6 0 1.225776 1.294061 0.109155 9 6 0 1.432865 0.672972 1.410799 10 1 0 1.603520 -1.295405 2.276055 11 1 0 1.521990 1.236061 2.318763 12 1 0 1.252261 2.367742 0.136288 13 1 0 1.076519 -2.442718 0.091343 14 6 0 2.303283 0.704643 -0.862423 15 1 0 2.166063 1.165543 -1.834138 16 1 0 3.286909 0.978215 -0.502753 17 6 0 2.168378 -0.849242 -0.968637 18 1 0 1.841592 -1.128030 -1.961799 19 1 0 3.129272 -1.316766 -0.792255 20 6 0 -0.251779 -0.725669 -0.240091 21 1 0 0.086814 -0.539787 1.504356 22 6 0 -0.169714 0.705280 -0.529243 23 1 0 -0.065152 0.950023 -1.581664 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2818793 0.8216672 0.6194136 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 821.8542803186 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.75D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\final project\Dielsalder_react_prod_ENDO_Qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999867 0.013507 -0.008290 0.003743 Ang= 1.87 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.537065343 A.U. after 16 cycles NFock= 16 Conv=0.36D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.001034512 -0.001368108 -0.001614109 2 8 -0.001325457 0.003305602 -0.000015631 3 6 0.003607459 -0.004113340 -0.002175584 4 6 0.002796204 -0.004789954 -0.000418221 5 8 0.001638156 0.003000010 0.000798320 6 6 0.007591061 0.006511930 0.002385368 7 6 -0.003981311 0.001406200 -0.004222284 8 6 -0.003978600 0.004239925 0.001852297 9 6 0.006334678 -0.003689677 0.002412734 10 1 0.001473113 -0.000524156 0.001048900 11 1 -0.001894659 0.000159462 -0.001278400 12 1 -0.004027492 -0.002502643 -0.000047538 13 1 0.000231487 -0.003564798 -0.000347259 14 6 -0.002664070 0.000294023 0.000283020 15 1 0.000067069 0.000021144 -0.000708922 16 1 0.000024646 -0.000048398 0.000282575 17 6 -0.001813635 -0.001053651 -0.000281991 18 1 0.000662538 -0.000346018 0.000738297 19 1 -0.000117140 0.000600640 -0.001391539 20 6 0.005742805 0.000897826 0.000127537 21 1 -0.014464814 0.002004238 0.001010511 22 6 0.000068978 0.001552606 -0.001716398 23 1 0.005063495 -0.001992864 0.003278318 ------------------------------------------------------------------- Cartesian Forces: Max 0.014464814 RMS 0.003157766 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006267310 RMS 0.001577473 Search for a saddle point. Step number 113 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 112 113 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02550 0.00386 0.00425 0.01155 0.01350 Eigenvalues --- 0.01456 0.01748 0.01962 0.02116 0.02293 Eigenvalues --- 0.02565 0.02818 0.02998 0.03422 0.03810 Eigenvalues --- 0.03950 0.04014 0.04204 0.04334 0.04410 Eigenvalues --- 0.04923 0.05157 0.05651 0.06222 0.06615 Eigenvalues --- 0.07054 0.07788 0.08070 0.08436 0.09984 Eigenvalues --- 0.11592 0.12040 0.12260 0.12612 0.13913 Eigenvalues --- 0.14747 0.15994 0.17405 0.18451 0.20231 Eigenvalues --- 0.22573 0.23172 0.23574 0.24867 0.25679 Eigenvalues --- 0.26931 0.27689 0.28198 0.29344 0.29448 Eigenvalues --- 0.29660 0.30082 0.30731 0.31158 0.34246 Eigenvalues --- 0.35188 0.35651 0.35801 0.36325 0.45519 Eigenvalues --- 0.57317 0.85686 0.873121000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R27 D41 D44 D47 D38 1 0.31813 0.25200 0.20256 0.19637 -0.18027 D3 D27 D21 D81 D40 1 -0.17649 -0.17462 0.17308 -0.17000 -0.16536 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00075 -0.00187 -0.00720 -0.02550 2 R2 0.00062 0.00140 0.00124 0.00386 3 R3 -0.02027 0.00981 0.00207 0.00425 4 R4 0.00742 -0.00863 0.00062 0.01155 5 R5 -0.01401 -0.00925 -0.00123 0.01350 6 R6 0.00135 0.01129 0.00092 0.01456 7 R7 -0.00861 -0.00426 0.00016 0.01748 8 R8 -0.02442 0.02712 0.00061 0.01962 9 R9 0.00057 -0.00033 -0.00076 0.02116 10 R10 -0.01021 0.01409 -0.00183 0.02293 11 R11 0.00313 -0.02621 -0.00009 0.02565 12 R12 -0.03401 0.01346 -0.00089 0.02818 13 R13 -0.23689 -0.08144 0.00175 0.02998 14 R14 -0.01111 -0.04591 0.00061 0.03422 15 R15 0.01345 -0.00902 -0.00017 0.03810 16 R16 -0.03880 0.01731 -0.00176 0.03950 17 R17 -0.22313 0.05766 0.00246 0.04014 18 R18 -0.16946 0.04797 0.00206 0.04204 19 R19 0.00070 0.00121 0.00069 0.04334 20 R20 -0.26672 0.00237 -0.00158 0.04410 21 R21 -0.21787 -0.14961 0.00159 0.04923 22 R22 0.00116 0.00175 -0.00505 0.05157 23 R23 0.00123 -0.00145 -0.00196 0.05651 24 R24 -0.05153 0.01706 0.00382 0.06222 25 R25 0.00123 -0.00094 -0.00141 0.06615 26 R26 0.00121 0.00053 -0.00614 0.07054 27 R27 -0.03735 0.31813 -0.00066 0.07788 28 R28 0.07500 -0.04077 -0.00047 0.08070 29 R29 -0.03946 -0.00085 -0.00132 0.08436 30 A1 -0.01144 -0.00360 -0.00732 0.09984 31 A2 -0.01033 -0.00286 -0.00012 0.11592 32 A3 0.02084 0.00787 0.00054 0.12040 33 A4 -0.01063 0.01824 0.00258 0.12260 34 A5 -0.00488 -0.00556 0.00064 0.12612 35 A6 0.01472 -0.01136 -0.00073 0.13913 36 A7 0.00223 -0.00749 0.00103 0.14747 37 A8 -0.01935 -0.01820 0.00523 0.15994 38 A9 0.01823 -0.01024 -0.00466 0.17405 39 A10 0.00176 -0.02538 0.00418 0.18451 40 A11 -0.01913 -0.02720 0.00182 0.20231 41 A12 0.00015 0.06180 0.00728 0.22573 42 A13 0.12047 -0.03556 0.00246 0.23172 43 A14 0.09229 -0.16297 -0.00016 0.23574 44 A15 -0.02637 -0.01353 -0.00165 0.24867 45 A16 0.05324 0.00118 0.00113 0.25679 46 A17 -0.10902 0.01329 0.00325 0.26931 47 A18 0.03683 0.03201 -0.00346 0.27689 48 A19 -0.02101 0.01410 0.00100 0.28198 49 A20 0.04753 0.03377 0.00520 0.29344 50 A21 0.13742 -0.06707 -0.00156 0.29448 51 A22 0.14535 -0.04866 0.00083 0.29660 52 A23 -0.03487 -0.00114 0.00153 0.30082 53 A24 -0.04679 0.01510 0.00049 0.30731 54 A25 -0.07910 0.00333 -0.00233 0.31158 55 A26 -0.09783 0.04252 -0.00177 0.34246 56 A27 -0.02021 0.01590 -0.00099 0.35188 57 A28 0.00912 -0.00776 -0.00005 0.35651 58 A29 0.01363 0.00155 0.00228 0.35801 59 A30 0.02091 -0.02123 -0.00049 0.36325 60 A31 0.00074 0.00331 0.00114 0.45519 61 A32 -0.03556 0.01862 0.00493 0.57317 62 A33 -0.00605 0.00259 -0.00022 0.85686 63 A34 0.00351 -0.01294 0.00434 0.87312 64 A35 0.01732 0.00870 0.000001000.00000 65 A36 0.00977 -0.02268 0.000001000.00000 66 A37 -0.01211 -0.00038 0.000001000.00000 67 A38 0.00602 0.01298 0.000001000.00000 68 A39 -0.00096 -0.00894 0.000001000.00000 69 A40 -0.00498 0.01712 0.000001000.00000 70 A41 0.00192 0.00186 0.000001000.00000 71 A42 0.04458 -0.03622 0.000001000.00000 72 A43 -0.07403 -0.08049 0.000001000.00000 73 A44 -0.02811 0.00690 0.000001000.00000 74 A45 -0.07802 -0.12135 0.000001000.00000 75 A46 -0.03774 0.00148 0.000001000.00000 76 A47 -0.10213 -0.07360 0.000001000.00000 77 A48 -0.01051 -0.01033 0.000001000.00000 78 A49 0.02995 -0.01254 0.000001000.00000 79 A50 0.05935 0.02290 0.000001000.00000 80 A51 -0.10997 -0.07954 0.000001000.00000 81 A52 -0.01273 0.01637 0.000001000.00000 82 A53 0.06087 0.02734 0.000001000.00000 83 A54 -0.00160 0.01653 0.000001000.00000 84 A55 0.03344 -0.00109 0.000001000.00000 85 A56 0.04815 0.04372 0.000001000.00000 86 A57 -0.06073 -0.04552 0.000001000.00000 87 A58 -0.04194 0.00784 0.000001000.00000 88 A59 -0.00687 0.03092 0.000001000.00000 89 D1 -0.00430 -0.09083 0.000001000.00000 90 D2 0.00908 -0.11061 0.000001000.00000 91 D3 -0.19422 -0.17649 0.000001000.00000 92 D4 -0.00262 0.07051 0.000001000.00000 93 D5 0.00789 0.08085 0.000001000.00000 94 D6 -0.21102 -0.15106 0.000001000.00000 95 D7 -0.01941 0.09595 0.000001000.00000 96 D8 -0.00890 0.10628 0.000001000.00000 97 D9 -0.01420 0.09535 0.000001000.00000 98 D10 0.00261 0.06744 0.000001000.00000 99 D11 0.10049 -0.01887 0.000001000.00000 100 D12 0.01172 -0.03461 0.000001000.00000 101 D13 0.07245 0.01092 0.000001000.00000 102 D14 0.08261 0.01137 0.000001000.00000 103 D15 -0.00616 -0.00437 0.000001000.00000 104 D16 0.05457 0.04116 0.000001000.00000 105 D17 -0.02530 -0.02314 0.000001000.00000 106 D18 0.02467 -0.03277 0.000001000.00000 107 D19 0.08915 -0.04846 0.000001000.00000 108 D20 0.02962 -0.12586 0.000001000.00000 109 D21 -0.02749 0.17308 0.000001000.00000 110 D22 0.02248 0.16344 0.000001000.00000 111 D23 0.08696 0.14775 0.000001000.00000 112 D24 0.02743 0.07035 0.000001000.00000 113 D25 -0.03502 0.01925 0.000001000.00000 114 D26 -0.01698 0.08434 0.000001000.00000 115 D27 -0.02975 -0.17462 0.000001000.00000 116 D28 -0.01170 -0.10953 0.000001000.00000 117 D29 -0.03103 0.02446 0.000001000.00000 118 D30 -0.02816 0.04868 0.000001000.00000 119 D31 -0.02657 0.03937 0.000001000.00000 120 D32 0.01534 0.02160 0.000001000.00000 121 D33 0.01821 0.04581 0.000001000.00000 122 D34 0.01980 0.03651 0.000001000.00000 123 D35 0.05709 0.01993 0.000001000.00000 124 D36 0.05996 0.04415 0.000001000.00000 125 D37 0.06156 0.03485 0.000001000.00000 126 D38 0.08788 -0.18027 0.000001000.00000 127 D39 0.09075 -0.15605 0.000001000.00000 128 D40 0.09234 -0.16536 0.000001000.00000 129 D41 0.14345 0.25200 0.000001000.00000 130 D42 -0.06540 0.02301 0.000001000.00000 131 D43 -0.06017 -0.00789 0.000001000.00000 132 D44 0.20302 0.20256 0.000001000.00000 133 D45 -0.00582 -0.02643 0.000001000.00000 134 D46 -0.00059 -0.05734 0.000001000.00000 135 D47 0.11784 0.19637 0.000001000.00000 136 D48 -0.09100 -0.03262 0.000001000.00000 137 D49 -0.08577 -0.06352 0.000001000.00000 138 D50 -0.05208 -0.05697 0.000001000.00000 139 D51 -0.13938 0.13269 0.000001000.00000 140 D52 0.01730 0.00305 0.000001000.00000 141 D53 -0.00051 -0.06218 0.000001000.00000 142 D54 -0.00637 0.03604 0.000001000.00000 143 D55 -0.02418 -0.02919 0.000001000.00000 144 D56 -0.01369 0.02554 0.000001000.00000 145 D57 -0.03150 -0.03970 0.000001000.00000 146 D58 -0.03904 0.11507 0.000001000.00000 147 D59 -0.05685 0.04984 0.000001000.00000 148 D60 0.00239 -0.05795 0.000001000.00000 149 D61 0.00707 -0.06474 0.000001000.00000 150 D62 0.00635 -0.03973 0.000001000.00000 151 D63 -0.01348 -0.01674 0.000001000.00000 152 D64 -0.00880 -0.02352 0.000001000.00000 153 D65 -0.00952 0.00149 0.000001000.00000 154 D66 -0.13351 0.00259 0.000001000.00000 155 D67 -0.12883 -0.00419 0.000001000.00000 156 D68 -0.12955 0.02082 0.000001000.00000 157 D69 -0.12690 -0.02378 0.000001000.00000 158 D70 -0.12222 -0.03056 0.000001000.00000 159 D71 -0.12294 -0.00555 0.000001000.00000 160 D72 -0.06123 -0.09612 0.000001000.00000 161 D73 0.04326 -0.07432 0.000001000.00000 162 D74 -0.01722 -0.10964 0.000001000.00000 163 D75 -0.10597 -0.07367 0.000001000.00000 164 D76 -0.00148 -0.05188 0.000001000.00000 165 D77 -0.06196 -0.08719 0.000001000.00000 166 D78 0.00733 -0.08182 0.000001000.00000 167 D79 0.11182 -0.06003 0.000001000.00000 168 D80 0.05134 -0.09534 0.000001000.00000 169 D81 0.02425 -0.17000 0.000001000.00000 170 D82 0.01623 -0.08532 0.000001000.00000 171 D83 0.02210 0.00706 0.000001000.00000 172 D84 0.01264 -0.01296 0.000001000.00000 173 D85 0.01134 -0.00560 0.000001000.00000 174 D86 0.01673 0.03000 0.000001000.00000 175 D87 0.00726 0.00999 0.000001000.00000 176 D88 0.00596 0.01735 0.000001000.00000 177 D89 0.01091 0.02951 0.000001000.00000 178 D90 0.00144 0.00949 0.000001000.00000 179 D91 0.00015 0.01685 0.000001000.00000 180 D92 0.07848 0.00027 0.000001000.00000 181 D93 0.08866 -0.01379 0.000001000.00000 182 D94 0.00511 -0.06635 0.000001000.00000 183 D95 -0.13732 -0.14223 0.000001000.00000 184 D96 0.15310 0.13522 0.000001000.00000 185 D97 0.01067 0.05934 0.000001000.00000 186 D98 -0.13958 -0.11278 0.000001000.00000 187 D99 -0.14901 -0.09512 0.000001000.00000 188 D100 0.08713 0.02897 0.000001000.00000 189 D101 0.10719 0.02008 0.000001000.00000 190 D102 -0.01344 -0.04587 0.000001000.00000 191 D103 -0.02331 -0.02610 0.000001000.00000 192 D104 0.00638 -0.04732 0.000001000.00000 193 D105 -0.00349 -0.02755 0.000001000.00000 194 D106 -0.07698 -0.07896 0.000001000.00000 195 D107 -0.10575 -0.05323 0.000001000.00000 RFO step: Lambda0=1.891842561D-03 Lambda=-4.38231082D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02621251 RMS(Int)= 0.00095720 Iteration 2 RMS(Cart)= 0.00090239 RMS(Int)= 0.00062677 Iteration 3 RMS(Cart)= 0.00000104 RMS(Int)= 0.00062677 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00062677 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25775 0.00209 0.00000 0.00044 0.00044 2.25819 R2 2.26496 0.00353 0.00000 0.00467 0.00467 2.26963 R3 2.77059 -0.00128 0.00000 -0.00730 -0.00751 2.76308 R4 2.66148 -0.00311 0.00000 0.00029 0.00048 2.66196 R5 2.57013 0.00241 0.00000 0.00752 0.00720 2.57733 R6 2.88426 0.00050 0.00000 -0.00126 -0.00112 2.88314 R7 2.92912 0.00015 0.00000 -0.00238 -0.00247 2.92664 R8 2.62649 0.00454 0.00000 0.02118 0.02141 2.64790 R9 2.03347 -0.00010 0.00000 -0.00035 -0.00035 2.03312 R10 2.04748 -0.00259 0.00000 -0.00947 -0.00917 2.03831 R11 2.91381 -0.00028 0.00000 -0.00152 -0.00153 2.91227 R12 2.88753 -0.00388 0.00000 -0.02236 -0.02165 2.86588 R13 3.73103 0.00265 0.00000 0.01037 0.00969 3.74072 R14 2.75337 0.00185 0.00000 -0.01104 -0.01080 2.74258 R15 2.03023 0.00348 0.00000 0.00659 0.00620 2.03643 R16 2.95934 -0.00233 0.00000 -0.00621 -0.00676 2.95258 R17 3.10606 -0.00252 0.00000 0.00928 0.00939 3.11545 R18 4.07223 -0.00198 0.00000 -0.05022 -0.05024 4.02199 R19 2.02599 0.00033 0.00000 0.00122 0.00122 2.02721 R20 4.89029 -0.00182 0.00000 -0.10068 -0.10046 4.78983 R21 4.85379 -0.00058 0.00000 -0.01639 -0.01658 4.83720 R22 2.04884 -0.00057 0.00000 -0.00122 -0.00122 2.04762 R23 2.04556 0.00003 0.00000 -0.00014 -0.00014 2.04542 R24 2.95429 -0.00080 0.00000 -0.00070 -0.00151 2.95278 R25 2.04482 0.00013 0.00000 0.00004 0.00004 2.04487 R26 2.04667 -0.00016 0.00000 -0.00014 -0.00014 2.04654 R27 3.37637 -0.00542 0.00000 0.03448 0.03519 3.41156 R28 2.76311 0.00214 0.00000 -0.01760 -0.01713 2.74598 R29 2.05139 0.00333 0.00000 0.00428 0.00436 2.05576 A1 2.07344 0.00079 0.00000 0.00309 0.00300 2.07643 A2 2.38773 0.00029 0.00000 -0.00615 -0.00628 2.38145 A3 1.82002 -0.00109 0.00000 0.00376 0.00395 1.82397 A4 2.16935 -0.00015 0.00000 -0.00072 -0.00079 2.16856 A5 2.24043 0.00197 0.00000 0.00537 0.00530 2.24573 A6 1.87232 -0.00181 0.00000 -0.00401 -0.00396 1.86836 A7 1.94942 0.00186 0.00000 0.00174 0.00135 1.95077 A8 2.00559 -0.00089 0.00000 -0.00570 -0.00609 1.99950 A9 2.11636 0.00094 0.00000 -0.00121 -0.00151 2.11485 A10 2.12046 0.00028 0.00000 -0.00542 -0.00577 2.11470 A11 1.95193 -0.00027 0.00000 -0.00229 -0.00207 1.94986 A12 1.93622 -0.00283 0.00000 0.00130 0.00121 1.93743 A13 1.66638 0.00339 0.00000 0.00910 0.00961 1.67599 A14 0.67394 0.00627 0.00000 0.00402 0.00433 0.67827 A15 1.97154 0.00027 0.00000 -0.00480 -0.00499 1.96655 A16 1.97878 -0.00013 0.00000 0.00564 0.00528 1.98406 A17 1.93781 -0.00015 0.00000 -0.00691 -0.00695 1.93086 A18 2.34772 0.00126 0.00000 0.01667 0.01673 2.36445 A19 1.98225 0.00005 0.00000 0.01343 0.01316 1.99541 A20 1.87132 -0.00110 0.00000 0.01306 0.01311 1.88443 A21 1.89121 0.00134 0.00000 -0.00149 -0.00167 1.88954 A22 2.37178 0.00233 0.00000 0.01362 0.01314 2.38493 A23 1.95503 0.00102 0.00000 0.01441 0.01357 1.96860 A24 1.97005 -0.00101 0.00000 -0.02759 -0.02735 1.94270 A25 1.78071 -0.00034 0.00000 -0.01305 -0.01278 1.76793 A26 1.43569 -0.00127 0.00000 -0.01822 -0.01787 1.41782 A27 2.00367 -0.00065 0.00000 -0.00133 -0.00123 2.00244 A28 2.12100 -0.00020 0.00000 -0.00564 -0.00603 2.11497 A29 2.14660 0.00068 0.00000 0.00097 0.00051 2.14712 A30 1.88490 0.00062 0.00000 -0.00108 -0.00093 1.88397 A31 1.90071 -0.00043 0.00000 0.00156 0.00158 1.90229 A32 1.93572 -0.00052 0.00000 0.00011 -0.00016 1.93556 A33 1.88112 -0.00012 0.00000 -0.00207 -0.00212 1.87900 A34 1.92914 -0.00014 0.00000 0.00107 0.00107 1.93021 A35 1.93071 0.00060 0.00000 0.00032 0.00048 1.93119 A36 1.92346 0.00161 0.00000 0.00175 0.00207 1.92553 A37 1.87736 -0.00021 0.00000 0.00832 0.00818 1.88554 A38 1.93845 -0.00099 0.00000 -0.01167 -0.01170 1.92675 A39 1.92250 -0.00102 0.00000 -0.00150 -0.00168 1.92082 A40 1.91924 0.00018 0.00000 0.00260 0.00254 1.92178 A41 1.88199 0.00037 0.00000 0.00055 0.00063 1.88262 A42 2.35404 -0.00109 0.00000 -0.02642 -0.03044 2.32359 A43 1.70757 -0.00415 0.00000 -0.09868 -0.09906 1.60851 A44 1.94737 0.00190 0.00000 0.00421 0.00327 1.95064 A45 1.26785 0.00331 0.00000 -0.00064 -0.00136 1.26649 A46 1.97376 -0.00082 0.00000 0.00867 0.00788 1.98164 A47 3.65494 -0.00224 0.00000 -0.09447 -0.09579 3.55915 A48 1.71322 -0.00077 0.00000 -0.02891 -0.02929 1.68394 A49 0.83111 -0.00112 0.00000 -0.01175 -0.01142 0.81969 A50 0.99896 -0.00127 0.00000 -0.00425 -0.00418 0.99478 A51 2.16674 -0.00049 0.00000 -0.03286 -0.03297 2.13377 A52 1.77560 -0.00094 0.00000 0.01325 0.01277 1.78837 A53 1.84536 0.00147 0.00000 0.04184 0.04124 1.88660 A54 1.89801 0.00135 0.00000 0.00230 0.00271 1.90072 A55 1.78647 -0.00131 0.00000 -0.04001 -0.03956 1.74691 A56 3.62097 0.00053 0.00000 0.05510 0.05400 3.67497 A57 4.18671 -0.00014 0.00000 -0.04585 -0.04629 4.14042 A58 0.84064 -0.00005 0.00000 0.02691 0.02672 0.86736 A59 1.08032 0.00040 0.00000 0.03315 0.03265 1.11297 D1 3.08014 -0.00025 0.00000 -0.00537 -0.00473 3.07541 D2 -0.00470 -0.00006 0.00000 -0.01501 -0.01485 -0.01955 D3 -0.28455 -0.00004 0.00000 -0.09274 -0.09109 -0.37564 D4 -1.56329 -0.00078 0.00000 0.00257 0.00181 -1.56148 D5 3.00668 0.00000 0.00000 0.03148 0.03109 3.03777 D6 2.78435 -0.00028 0.00000 -0.07980 -0.07762 2.70672 D7 1.50562 -0.00102 0.00000 0.01552 0.01527 1.52089 D8 -0.20761 -0.00024 0.00000 0.04443 0.04456 -0.16305 D9 -2.98725 0.00054 0.00000 -0.00600 -0.00581 -2.99305 D10 0.20079 0.00017 0.00000 -0.01986 -0.01991 0.18088 D11 0.74688 -0.00062 0.00000 0.03511 0.03502 0.78190 D12 2.88516 0.00003 0.00000 0.02841 0.02833 2.91349 D13 -1.30155 0.00018 0.00000 0.07426 0.07462 -1.22693 D14 -2.44365 -0.00032 0.00000 0.04949 0.04971 -2.39394 D15 -0.30537 0.00034 0.00000 0.04279 0.04302 -0.26234 D16 1.79111 0.00048 0.00000 0.08864 0.08931 1.88042 D17 3.08153 0.00047 0.00000 -0.00839 -0.00877 3.07276 D18 0.86311 0.00256 0.00000 -0.00124 -0.00149 0.86163 D19 -1.14404 0.00195 0.00000 0.00180 0.00136 -1.14268 D20 -1.51696 0.00108 0.00000 -0.02592 -0.02613 -1.54309 D21 0.23859 -0.00074 0.00000 0.03650 0.03640 0.27499 D22 -1.97983 0.00135 0.00000 0.04365 0.04369 -1.93614 D23 2.29620 0.00074 0.00000 0.04669 0.04654 2.34274 D24 1.92329 -0.00013 0.00000 0.01897 0.01905 1.94233 D25 0.10646 -0.00190 0.00000 0.00213 0.00218 0.10864 D26 3.08754 -0.00300 0.00000 -0.03792 -0.03770 3.04984 D27 2.94863 -0.00057 0.00000 -0.04209 -0.04219 2.90644 D28 -0.35348 -0.00166 0.00000 -0.08214 -0.08207 -0.43555 D29 -0.79709 -0.00321 0.00000 -0.01613 -0.01638 -0.81347 D30 -2.89328 -0.00278 0.00000 -0.02040 -0.02057 -2.91385 D31 1.33424 -0.00254 0.00000 -0.01953 -0.01963 1.31461 D32 -3.00471 -0.00077 0.00000 -0.01033 -0.01066 -3.01537 D33 1.18229 -0.00034 0.00000 -0.01459 -0.01485 1.16744 D34 -0.87337 -0.00011 0.00000 -0.01372 -0.01392 -0.88729 D35 1.03317 -0.00070 0.00000 -0.00817 -0.00790 1.02527 D36 -1.06302 -0.00027 0.00000 -0.01244 -0.01209 -1.07511 D37 -3.11868 -0.00003 0.00000 -0.01157 -0.01115 -3.12984 D38 -0.14872 0.00250 0.00000 -0.01951 -0.01967 -0.16839 D39 -2.24490 0.00293 0.00000 -0.02378 -0.02386 -2.26877 D40 1.98262 0.00316 0.00000 -0.02291 -0.02293 1.95969 D41 -1.72732 -0.00088 0.00000 0.11614 0.11403 -1.61329 D42 -0.26638 -0.00310 0.00000 -0.01873 -0.01855 -0.28493 D43 1.26299 -0.00076 0.00000 -0.00978 -0.01014 1.25286 D44 0.30860 0.00058 0.00000 0.12021 0.11860 0.42720 D45 1.76954 -0.00164 0.00000 -0.01466 -0.01398 1.75556 D46 -2.98427 0.00070 0.00000 -0.00571 -0.00557 -2.98984 D47 2.55002 0.00071 0.00000 0.11240 0.11021 2.66023 D48 -2.27222 -0.00150 0.00000 -0.02247 -0.02237 -2.29459 D49 -0.74285 0.00084 0.00000 -0.01352 -0.01396 -0.75681 D50 2.70827 -0.00147 0.00000 -0.02902 -0.02842 2.67985 D51 1.57976 -0.00309 0.00000 -0.00794 -0.00739 1.57237 D52 3.06148 -0.00119 0.00000 -0.03356 -0.03355 3.02792 D53 0.08304 0.00002 0.00000 0.00783 0.00783 0.09087 D54 -1.05241 -0.00066 0.00000 0.00359 0.00346 -1.04895 D55 2.25234 0.00055 0.00000 0.04499 0.04485 2.29718 D56 0.85754 -0.00095 0.00000 -0.00597 -0.00589 0.85165 D57 -2.12089 0.00026 0.00000 0.03542 0.03549 -2.08540 D58 0.63577 -0.00273 0.00000 -0.00380 -0.00351 0.63225 D59 -2.34267 -0.00152 0.00000 0.03759 0.03787 -2.30480 D60 -3.13296 0.00102 0.00000 -0.01657 -0.01676 3.13346 D61 -1.09471 0.00098 0.00000 -0.01878 -0.01894 -1.11365 D62 1.03390 0.00111 0.00000 -0.01727 -0.01739 1.01651 D63 -0.94718 0.00097 0.00000 0.01935 0.01936 -0.92782 D64 1.09107 0.00094 0.00000 0.01714 0.01719 1.10826 D65 -3.06350 0.00106 0.00000 0.01865 0.01874 -3.04477 D66 1.16446 0.00008 0.00000 -0.01410 -0.01411 1.15035 D67 -3.08047 0.00004 0.00000 -0.01631 -0.01628 -3.09675 D68 -0.95186 0.00017 0.00000 -0.01479 -0.01473 -0.96659 D69 0.78062 -0.00091 0.00000 -0.02698 -0.02674 0.75388 D70 2.81888 -0.00095 0.00000 -0.02919 -0.02891 2.78997 D71 -1.33570 -0.00082 0.00000 -0.02768 -0.02736 -1.36306 D72 1.38200 0.00049 0.00000 -0.01586 -0.01650 1.36550 D73 -0.70054 0.00091 0.00000 -0.01177 -0.01217 -0.71271 D74 -2.82522 0.00101 0.00000 -0.01534 -0.01492 -2.84014 D75 -0.82901 0.00013 0.00000 -0.01217 -0.01277 -0.84178 D76 -2.91155 0.00054 0.00000 -0.00808 -0.00843 -2.91999 D77 1.24695 0.00064 0.00000 -0.01165 -0.01118 1.23577 D78 -2.93020 -0.00038 0.00000 -0.00770 -0.00822 -2.93842 D79 1.27044 0.00003 0.00000 -0.00361 -0.00389 1.26656 D80 -0.85424 0.00013 0.00000 -0.00718 -0.00663 -0.86087 D81 0.43814 0.00236 0.00000 -0.01514 -0.01491 0.42323 D82 2.30210 -0.00014 0.00000 -0.01282 -0.01238 2.28973 D83 -0.10514 0.00088 0.00000 0.02422 0.02435 -0.08079 D84 1.96358 0.00099 0.00000 0.03463 0.03468 1.99826 D85 -2.24779 0.00093 0.00000 0.03599 0.03599 -2.21180 D86 -2.19522 0.00053 0.00000 0.02479 0.02492 -2.17029 D87 -0.12649 0.00064 0.00000 0.03520 0.03525 -0.09125 D88 1.94532 0.00058 0.00000 0.03656 0.03656 1.98188 D89 2.00585 0.00039 0.00000 0.02648 0.02656 2.03241 D90 -2.20861 0.00050 0.00000 0.03688 0.03689 -2.17172 D91 -0.13680 0.00043 0.00000 0.03824 0.03820 -0.09860 D92 2.35068 -0.00027 0.00000 0.00217 0.00292 2.35360 D93 1.88234 -0.00030 0.00000 0.00116 0.00188 1.88422 D94 0.31525 0.00050 0.00000 -0.05330 -0.05371 0.26154 D95 2.62822 0.00009 0.00000 -0.08311 -0.08375 2.54448 D96 -2.71125 0.00061 0.00000 0.04542 0.04658 -2.66467 D97 -0.39828 0.00021 0.00000 0.01562 0.01654 -0.38174 D98 2.43500 0.00005 0.00000 -0.07631 -0.07884 2.35616 D99 2.24359 -0.00089 0.00000 -0.08679 -0.08942 2.15417 D100 2.63192 0.00200 0.00000 0.03424 0.03473 2.66666 D101 2.38973 0.00259 0.00000 0.03543 0.03585 2.42558 D102 -1.61796 0.00221 0.00000 0.00192 0.00225 -1.61571 D103 -1.92188 0.00114 0.00000 -0.01078 -0.01039 -1.93227 D104 -1.86670 0.00239 0.00000 0.00628 0.00647 -1.86022 D105 -2.17062 0.00131 0.00000 -0.00642 -0.00617 -2.17679 D106 2.28985 -0.00053 0.00000 -0.03859 -0.03951 2.25033 D107 1.86620 -0.00166 0.00000 -0.04484 -0.04603 1.82018 Item Value Threshold Converged? Maximum Force 0.006267 0.000450 NO RMS Force 0.001577 0.000300 NO Maximum Displacement 0.144438 0.001800 NO RMS Displacement 0.026412 0.001200 NO Predicted change in Energy=-1.478066D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.489309 0.989715 -1.433917 2 8 0 0.479141 5.482424 -0.985491 3 6 0 0.912558 4.382232 -0.775223 4 6 0 0.825260 2.055323 -1.010132 5 8 0 0.162478 3.222079 -1.254116 6 6 0 4.081397 3.876530 -1.272730 7 6 0 3.465605 4.386080 0.053796 8 6 0 3.499267 1.753585 -0.310719 9 6 0 4.146190 2.481477 -1.386806 10 1 0 4.698072 4.514158 -1.881550 11 1 0 4.475735 2.013132 -2.293917 12 1 0 3.455825 0.687150 -0.459447 13 1 0 3.500339 5.461947 0.122656 14 6 0 4.199637 2.149915 1.028539 15 1 0 3.710905 1.612570 1.832587 16 1 0 5.231555 1.824862 0.996063 17 6 0 4.114873 3.691848 1.266854 18 1 0 3.506438 3.899924 2.137168 19 1 0 5.103317 4.095480 1.448270 20 6 0 2.074274 3.836307 -0.194992 21 1 0 2.946425 3.836578 -1.775664 22 6 0 1.994440 2.389298 -0.088603 23 1 0 1.766825 1.999022 0.901002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.515044 0.000000 3 C 3.481693 1.201035 0.000000 4 C 1.194980 3.444623 2.340365 0.000000 5 O 2.263315 2.298172 1.462160 1.363865 0.000000 6 C 4.611158 3.954447 3.247275 3.740078 3.973232 7 C 4.754674 3.346798 2.684276 3.679103 3.738473 8 C 3.302260 4.845691 3.717071 2.780385 3.765718 9 C 3.949728 4.755417 3.800432 3.369283 4.054141 10 H 5.507791 4.420389 3.946071 4.669466 4.757599 11 H 4.204590 5.451672 4.540407 3.869865 4.598578 12 H 3.137094 5.668512 4.496839 3.015796 4.231253 13 H 5.611602 3.218081 2.944246 4.477091 4.248979 14 C 4.601770 5.385538 4.363678 3.943545 4.760116 15 H 4.629975 5.775953 4.722546 4.074803 4.970873 16 H 5.393623 6.315834 5.322719 4.846996 5.719359 17 C 5.266916 4.636569 3.860251 4.322550 4.711412 18 H 5.506817 4.628156 3.929740 4.527335 4.810649 19 H 6.264331 5.406460 4.752747 5.339265 5.698912 20 C 3.485704 2.424674 1.408648 2.323014 2.270239 21 H 3.776088 3.069312 2.331360 2.873718 2.898272 22 C 2.456445 3.559209 2.369325 1.525692 2.325517 23 H 2.846505 4.165462 3.036312 2.131231 2.952005 6 7 8 9 10 6 C 0.000000 7 C 1.548714 0.000000 8 C 2.402340 2.657825 0.000000 9 C 1.401208 2.483152 1.451309 0.000000 10 H 1.075880 2.298030 3.394908 2.163593 0.000000 11 H 2.161151 3.487550 2.225743 1.072753 2.544525 12 H 3.350360 3.734381 1.077632 2.134528 4.267498 13 H 2.190497 1.078627 3.733599 3.402763 2.519862 14 C 2.879413 2.547423 1.562436 2.438581 3.782420 15 H 3.860799 3.304032 2.158340 3.362880 4.815446 16 H 3.267970 3.250583 2.171078 2.699486 3.974616 17 C 2.546511 1.541109 2.573824 2.916829 3.305868 18 H 3.458111 2.139732 3.255606 3.852228 4.236433 19 H 2.914807 2.170508 3.339384 3.399816 3.380416 20 C 2.278526 1.516558 2.526208 2.747511 3.191908 21 H 1.242055 1.979501 2.605871 1.851201 1.881114 22 C 2.823014 2.484300 1.648627 2.514728 3.878055 23 H 3.688819 3.049862 2.128347 3.335896 4.760326 11 12 13 14 15 11 H 0.000000 12 H 2.482686 0.000000 13 H 4.322678 4.810354 0.000000 14 C 3.336713 2.215184 3.504168 0.000000 15 H 4.215857 2.484932 4.217334 1.083555 0.000000 16 H 3.380929 2.562443 4.121691 1.082391 1.748490 17 C 3.953151 3.527417 2.195471 1.562542 2.192405 18 H 4.912641 4.131209 2.549159 2.184517 2.316585 19 H 4.328279 4.239142 2.488779 2.185871 2.872516 20 C 3.673754 3.449030 2.185696 2.976258 3.425586 21 H 2.435638 3.451205 2.559739 3.504130 4.306985 22 C 3.340919 2.273869 3.428343 2.483587 2.690823 23 H 4.188782 2.534670 3.950030 2.440821 2.190123 16 17 18 19 20 16 H 0.000000 17 C 2.192247 0.000000 18 H 2.929852 1.082097 0.000000 19 H 2.318759 1.082982 1.750098 0.000000 20 C 3.928479 2.514340 2.737537 3.455803 0.000000 21 H 4.117195 3.262382 3.953212 3.887539 1.805318 22 C 3.460348 2.833750 3.085804 3.864990 1.453109 23 H 3.470407 2.917677 2.857934 3.978292 2.161328 21 22 23 21 H 0.000000 22 C 2.418072 0.000000 23 H 3.454361 1.087861 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.930951 2.301937 0.051055 2 8 0 -2.133850 -2.207892 -0.025779 3 6 0 -1.569222 -1.155101 -0.149520 4 6 0 -1.551333 1.185179 -0.140566 5 8 0 -2.346863 0.080086 -0.062919 6 6 0 1.247197 -0.748068 1.414738 7 6 0 1.103243 -1.358371 -0.001356 8 6 0 1.211906 1.293015 0.148257 9 6 0 1.376551 0.646973 1.437374 10 1 0 1.556233 -1.349509 2.251567 11 1 0 1.399079 1.187686 2.363614 12 1 0 1.202360 2.369822 0.189313 13 1 0 1.075647 -2.436205 0.029443 14 6 0 2.307845 0.733701 -0.814703 15 1 0 2.179321 1.210173 -1.779352 16 1 0 3.283453 1.012766 -0.438032 17 6 0 2.192368 -0.818786 -0.948812 18 1 0 1.917321 -1.084361 -1.961114 19 1 0 3.146088 -1.283316 -0.730914 20 6 0 -0.238325 -0.723419 -0.312775 21 1 0 0.014536 -0.606318 1.470907 22 6 0 -0.161586 0.707947 -0.551161 23 1 0 0.007412 1.007807 -1.583133 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2807216 0.8329138 0.6251903 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 823.5968442064 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.78D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\final project\Dielsalder_react_prod_ENDO_Qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999957 -0.006861 0.006065 -0.001676 Ang= -1.07 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.538566641 A.U. after 15 cycles NFock= 15 Conv=0.75D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000139606 -0.000163227 -0.000392168 2 8 -0.000311895 0.000201850 0.000096978 3 6 0.000984643 -0.000891335 -0.001037087 4 6 -0.000230295 -0.000023779 0.000727125 5 8 0.000783748 -0.000034537 0.000022328 6 6 0.001198254 0.000195549 0.000330546 7 6 -0.000315287 -0.000692974 -0.000768208 8 6 -0.001120843 0.001547152 -0.000333000 9 6 0.002819665 0.000314722 0.001085800 10 1 0.000191271 -0.000074560 0.000100141 11 1 -0.000876471 0.000172514 -0.000368176 12 1 -0.001556210 -0.000068597 0.000280806 13 1 -0.000093567 -0.000011570 -0.000079155 14 6 -0.000192870 -0.000155968 0.000062705 15 1 -0.000146285 -0.000105032 -0.000247271 16 1 0.000071154 0.000048768 0.000257846 17 6 0.000153606 -0.000105319 -0.000010533 18 1 0.000423326 0.000182944 0.000218615 19 1 0.000163139 -0.000139762 -0.000519520 20 6 -0.000240574 0.001527550 -0.000943202 21 1 -0.002771093 0.000380350 0.001647050 22 6 0.000059958 -0.001839937 0.000198765 23 1 0.000867020 -0.000264801 -0.000330385 ------------------------------------------------------------------- Cartesian Forces: Max 0.002819665 RMS 0.000786248 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001807024 RMS 0.000330470 Search for a saddle point. Step number 114 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 108 109 110 111 112 113 114 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01842 0.00355 0.00392 0.01134 0.01351 Eigenvalues --- 0.01463 0.01743 0.01981 0.02106 0.02259 Eigenvalues --- 0.02568 0.02812 0.02981 0.03430 0.03801 Eigenvalues --- 0.03953 0.04050 0.04213 0.04340 0.04430 Eigenvalues --- 0.04930 0.05155 0.05702 0.06231 0.06567 Eigenvalues --- 0.06955 0.07781 0.08066 0.08436 0.09935 Eigenvalues --- 0.11337 0.11920 0.12179 0.12500 0.13901 Eigenvalues --- 0.14737 0.15960 0.17316 0.18422 0.20071 Eigenvalues --- 0.22664 0.23277 0.23634 0.24882 0.25710 Eigenvalues --- 0.26930 0.27725 0.28198 0.29372 0.29498 Eigenvalues --- 0.29663 0.30084 0.30733 0.31160 0.34231 Eigenvalues --- 0.35200 0.35651 0.35803 0.36361 0.45575 Eigenvalues --- 0.57417 0.85690 0.873311000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R27 D41 D44 D47 D3 1 0.31499 0.25926 0.22040 0.20756 -0.19533 D38 D6 D21 D22 D27 1 -0.17262 -0.16662 0.16630 0.16589 -0.16463 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00091 0.00020 -0.00132 -0.01842 2 R2 0.00066 0.00352 0.00097 0.00355 3 R3 -0.02286 0.01339 0.00086 0.00392 4 R4 0.00954 -0.01554 0.00019 0.01134 5 R5 -0.01637 -0.01541 -0.00056 0.01351 6 R6 0.00222 0.01201 0.00014 0.01463 7 R7 -0.00849 -0.00607 -0.00031 0.01743 8 R8 -0.02361 0.02521 -0.00028 0.01981 9 R9 0.00071 -0.00042 -0.00009 0.02106 10 R10 -0.00826 0.01730 -0.00079 0.02259 11 R11 0.00354 -0.02337 -0.00001 0.02568 12 R12 -0.02856 0.01804 -0.00020 0.02812 13 R13 -0.24127 -0.07835 0.00022 0.02981 14 R14 -0.00913 -0.03436 -0.00006 0.03430 15 R15 0.01198 -0.00658 -0.00005 0.03801 16 R16 -0.04012 0.01761 -0.00026 0.03953 17 R17 -0.22039 0.01498 0.00034 0.04050 18 R18 -0.17299 0.04293 0.00039 0.04213 19 R19 0.00084 0.00120 0.00010 0.04340 20 R20 -0.27359 -0.00521 -0.00017 0.04430 21 R21 -0.22851 -0.14012 0.00028 0.04930 22 R22 0.00146 0.00133 -0.00058 0.05155 23 R23 0.00153 -0.00105 0.00043 0.05702 24 R24 -0.05331 0.01499 0.00069 0.06231 25 R25 0.00152 -0.00076 0.00007 0.06567 26 R26 0.00150 0.00023 -0.00163 0.06955 27 R27 -0.04637 0.31499 -0.00023 0.07781 28 R28 0.07743 -0.02626 -0.00019 0.08066 29 R29 -0.04160 -0.00034 -0.00024 0.08436 30 A1 -0.01311 -0.00715 -0.00080 0.09935 31 A2 -0.01180 0.00332 0.00003 0.11337 32 A3 0.02417 0.00513 -0.00080 0.11920 33 A4 -0.01226 0.01755 0.00070 0.12179 34 A5 -0.00568 -0.00913 -0.00019 0.12500 35 A6 0.01737 -0.00732 -0.00152 0.13901 36 A7 0.00052 -0.00446 -0.00088 0.14737 37 A8 -0.02044 -0.02215 0.00071 0.15960 38 A9 0.02018 -0.00843 -0.00058 0.17316 39 A10 0.00121 -0.02813 0.00088 0.18422 40 A11 -0.01985 -0.02456 0.00084 0.20071 41 A12 -0.00011 0.05361 -0.00057 0.22664 42 A13 0.12165 -0.02200 0.00057 0.23277 43 A14 0.09877 -0.14588 -0.00031 0.23634 44 A15 -0.02610 -0.01697 -0.00047 0.24882 45 A16 0.05275 0.00364 -0.00009 0.25710 46 A17 -0.11000 0.00863 0.00053 0.26930 47 A18 0.04396 0.03282 -0.00031 0.27725 48 A19 -0.01921 0.00864 -0.00012 0.28198 49 A20 0.04779 0.01613 0.00098 0.29372 50 A21 0.13534 -0.05154 -0.00006 0.29498 51 A22 0.14596 -0.03656 0.00014 0.29663 52 A23 -0.03915 -0.00105 0.00037 0.30084 53 A24 -0.04525 0.01179 0.00007 0.30733 54 A25 -0.07705 0.01453 -0.00028 0.31160 55 A26 -0.09533 0.05574 -0.00099 0.34231 56 A27 -0.01929 0.01635 0.00008 0.35200 57 A28 0.00893 -0.00641 0.00001 0.35651 58 A29 0.01408 0.00269 0.00053 0.35803 59 A30 0.02075 -0.02161 -0.00058 0.36361 60 A31 0.00119 0.00474 -0.00080 0.45575 61 A32 -0.03594 0.01546 0.00042 0.57417 62 A33 -0.00606 0.00244 0.00000 0.85690 63 A34 0.00380 -0.01106 0.00035 0.87331 64 A35 0.01720 0.00909 0.000001000.00000 65 A36 0.01094 -0.02270 0.000001000.00000 66 A37 -0.01214 -0.00325 0.000001000.00000 67 A38 0.00535 0.01493 0.000001000.00000 68 A39 -0.00145 -0.01153 0.000001000.00000 69 A40 -0.00508 0.01945 0.000001000.00000 70 A41 0.00205 0.00316 0.000001000.00000 71 A42 0.03159 -0.06090 0.000001000.00000 72 A43 -0.07334 -0.10099 0.000001000.00000 73 A44 -0.03098 0.00787 0.000001000.00000 74 A45 -0.07842 -0.12119 0.000001000.00000 75 A46 -0.03882 -0.00318 0.000001000.00000 76 A47 -0.10432 -0.09312 0.000001000.00000 77 A48 -0.00044 -0.02161 0.000001000.00000 78 A49 0.03203 -0.01159 0.000001000.00000 79 A50 0.06267 0.02268 0.000001000.00000 80 A51 -0.10352 -0.08811 0.000001000.00000 81 A52 -0.01370 0.01100 0.000001000.00000 82 A53 0.05281 0.02328 0.000001000.00000 83 A54 -0.00128 0.01877 0.000001000.00000 84 A55 0.02831 0.01927 0.000001000.00000 85 A56 0.03911 0.03427 0.000001000.00000 86 A57 -0.06669 -0.03480 0.000001000.00000 87 A58 -0.03863 -0.01096 0.000001000.00000 88 A59 -0.00226 0.01436 0.000001000.00000 89 D1 -0.00339 -0.07737 0.000001000.00000 90 D2 0.00966 -0.10031 0.000001000.00000 91 D3 -0.18888 -0.19533 0.000001000.00000 92 D4 0.00553 0.05564 0.000001000.00000 93 D5 0.00597 0.07725 0.000001000.00000 94 D6 -0.20516 -0.16662 0.000001000.00000 95 D7 -0.01075 0.08434 0.000001000.00000 96 D8 -0.01031 0.10596 0.000001000.00000 97 D9 -0.01527 0.08679 0.000001000.00000 98 D10 0.00183 0.05341 0.000001000.00000 99 D11 0.09356 -0.00309 0.000001000.00000 100 D12 0.01165 -0.02589 0.000001000.00000 101 D13 0.07834 0.00891 0.000001000.00000 102 D14 0.07531 0.03291 0.000001000.00000 103 D15 -0.00659 0.01011 0.000001000.00000 104 D16 0.06010 0.04491 0.000001000.00000 105 D17 -0.02590 -0.01915 0.000001000.00000 106 D18 0.02420 -0.01956 0.000001000.00000 107 D19 0.08900 -0.03453 0.000001000.00000 108 D20 0.02437 -0.11786 0.000001000.00000 109 D21 -0.02856 0.16630 0.000001000.00000 110 D22 0.02155 0.16589 0.000001000.00000 111 D23 0.08635 0.15092 0.000001000.00000 112 D24 0.02172 0.06759 0.000001000.00000 113 D25 -0.03608 0.01654 0.000001000.00000 114 D26 -0.01487 0.08397 0.000001000.00000 115 D27 -0.02932 -0.16463 0.000001000.00000 116 D28 -0.00811 -0.09720 0.000001000.00000 117 D29 -0.03135 0.02002 0.000001000.00000 118 D30 -0.02854 0.04959 0.000001000.00000 119 D31 -0.02686 0.03929 0.000001000.00000 120 D32 0.01563 0.02329 0.000001000.00000 121 D33 0.01844 0.05287 0.000001000.00000 122 D34 0.02012 0.04256 0.000001000.00000 123 D35 0.05702 0.02496 0.000001000.00000 124 D36 0.05983 0.05453 0.000001000.00000 125 D37 0.06151 0.04423 0.000001000.00000 126 D38 0.09465 -0.17262 0.000001000.00000 127 D39 0.09745 -0.14304 0.000001000.00000 128 D40 0.09914 -0.15335 0.000001000.00000 129 D41 0.13482 0.25926 0.000001000.00000 130 D42 -0.07292 0.01739 0.000001000.00000 131 D43 -0.06149 -0.01587 0.000001000.00000 132 D44 0.19645 0.22040 0.000001000.00000 133 D45 -0.01130 -0.02146 0.000001000.00000 134 D46 0.00014 -0.05473 0.000001000.00000 135 D47 0.11058 0.20756 0.000001000.00000 136 D48 -0.09716 -0.03430 0.000001000.00000 137 D49 -0.08572 -0.06757 0.000001000.00000 138 D50 -0.05651 -0.06169 0.000001000.00000 139 D51 -0.14643 0.12958 0.000001000.00000 140 D52 0.02185 0.00532 0.000001000.00000 141 D53 0.00097 -0.06237 0.000001000.00000 142 D54 -0.00576 0.02322 0.000001000.00000 143 D55 -0.02664 -0.04447 0.000001000.00000 144 D56 -0.01051 0.02382 0.000001000.00000 145 D57 -0.03139 -0.04387 0.000001000.00000 146 D58 -0.03350 0.10965 0.000001000.00000 147 D59 -0.05438 0.04196 0.000001000.00000 148 D60 0.00220 -0.03807 0.000001000.00000 149 D61 0.00702 -0.04448 0.000001000.00000 150 D62 0.00612 -0.01998 0.000001000.00000 151 D63 -0.01433 -0.01503 0.000001000.00000 152 D64 -0.00951 -0.02144 0.000001000.00000 153 D65 -0.01041 0.00306 0.000001000.00000 154 D66 -0.13137 0.00699 0.000001000.00000 155 D67 -0.12655 0.00058 0.000001000.00000 156 D68 -0.12745 0.02507 0.000001000.00000 157 D69 -0.12837 -0.01847 0.000001000.00000 158 D70 -0.12355 -0.02487 0.000001000.00000 159 D71 -0.12445 -0.00038 0.000001000.00000 160 D72 -0.05636 -0.10060 0.000001000.00000 161 D73 0.04082 -0.06765 0.000001000.00000 162 D74 -0.02152 -0.10320 0.000001000.00000 163 D75 -0.09880 -0.08234 0.000001000.00000 164 D76 -0.00162 -0.04939 0.000001000.00000 165 D77 -0.06396 -0.08494 0.000001000.00000 166 D78 0.01125 -0.09475 0.000001000.00000 167 D79 0.10843 -0.06180 0.000001000.00000 168 D80 0.04610 -0.09735 0.000001000.00000 169 D81 0.01835 -0.15929 0.000001000.00000 170 D82 0.01089 -0.08246 0.000001000.00000 171 D83 0.02127 -0.00806 0.000001000.00000 172 D84 0.01218 -0.03347 0.000001000.00000 173 D85 0.01068 -0.02470 0.000001000.00000 174 D86 0.01617 0.01618 0.000001000.00000 175 D87 0.00708 -0.00923 0.000001000.00000 176 D88 0.00558 -0.00046 0.000001000.00000 177 D89 0.01026 0.01441 0.000001000.00000 178 D90 0.00117 -0.01100 0.000001000.00000 179 D91 -0.00034 -0.00223 0.000001000.00000 180 D92 0.08418 0.00660 0.000001000.00000 181 D93 0.09358 -0.00615 0.000001000.00000 182 D94 0.00633 -0.07457 0.000001000.00000 183 D95 -0.12843 -0.16303 0.000001000.00000 184 D96 0.14910 0.15156 0.000001000.00000 185 D97 0.01434 0.06311 0.000001000.00000 186 D98 -0.13791 -0.13389 0.000001000.00000 187 D99 -0.14746 -0.11583 0.000001000.00000 188 D100 0.08958 0.03709 0.000001000.00000 189 D101 0.10893 0.03006 0.000001000.00000 190 D102 -0.00521 -0.03881 0.000001000.00000 191 D103 -0.01496 -0.02065 0.000001000.00000 192 D104 0.01374 -0.04101 0.000001000.00000 193 D105 0.00400 -0.02285 0.000001000.00000 194 D106 -0.07828 -0.08003 0.000001000.00000 195 D107 -0.10558 -0.06012 0.000001000.00000 RFO step: Lambda0=9.447007913D-05 Lambda=-5.93261589D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01962283 RMS(Int)= 0.00040256 Iteration 2 RMS(Cart)= 0.00039226 RMS(Int)= 0.00018279 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00018279 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25819 0.00025 0.00000 0.00055 0.00055 2.25874 R2 2.26963 0.00028 0.00000 -0.00104 -0.00104 2.26859 R3 2.76308 -0.00019 0.00000 -0.00704 -0.00683 2.75625 R4 2.66196 -0.00073 0.00000 0.00461 0.00474 2.66670 R5 2.57733 -0.00025 0.00000 -0.00685 -0.00685 2.57049 R6 2.88314 -0.00040 0.00000 -0.00041 -0.00059 2.88255 R7 2.92664 0.00002 0.00000 -0.00320 -0.00336 2.92329 R8 2.64790 -0.00024 0.00000 0.00265 0.00270 2.65060 R9 2.03312 0.00001 0.00000 0.00025 0.00025 2.03336 R10 2.03831 0.00019 0.00000 0.00434 0.00439 2.04270 R11 2.91227 0.00019 0.00000 0.00043 0.00045 2.91272 R12 2.86588 0.00021 0.00000 0.01231 0.01247 2.87835 R13 3.74072 -0.00003 0.00000 -0.00423 -0.00436 3.73636 R14 2.74258 0.00047 0.00000 -0.00905 -0.00887 2.73370 R15 2.03643 0.00054 0.00000 -0.00096 -0.00096 2.03547 R16 2.95258 -0.00016 0.00000 -0.00378 -0.00390 2.94867 R17 3.11545 -0.00050 0.00000 0.01580 0.01584 3.13129 R18 4.02199 -0.00032 0.00000 -0.01574 -0.01568 4.00631 R19 2.02721 -0.00003 0.00000 -0.00001 -0.00001 2.02720 R20 4.78983 -0.00082 0.00000 -0.06419 -0.06423 4.72560 R21 4.83720 -0.00012 0.00000 0.00319 0.00317 4.84037 R22 2.04762 -0.00007 0.00000 -0.00039 -0.00039 2.04723 R23 2.04542 0.00005 0.00000 0.00013 0.00013 2.04555 R24 2.95278 0.00002 0.00000 0.00012 -0.00003 2.95274 R25 2.04487 -0.00003 0.00000 -0.00024 -0.00024 2.04463 R26 2.04654 0.00001 0.00000 0.00001 0.00001 2.04654 R27 3.41156 -0.00181 0.00000 -0.01929 -0.01915 3.39240 R28 2.74598 0.00090 0.00000 -0.00155 -0.00171 2.74427 R29 2.05576 -0.00002 0.00000 -0.00798 -0.00795 2.04781 A1 2.07643 -0.00002 0.00000 -0.00004 0.00001 2.07644 A2 2.38145 0.00028 0.00000 -0.00187 -0.00183 2.37961 A3 1.82397 -0.00026 0.00000 0.00255 0.00240 1.82637 A4 2.16856 0.00006 0.00000 -0.00123 -0.00094 2.16763 A5 2.24573 0.00008 0.00000 -0.00756 -0.00727 2.23846 A6 1.86836 -0.00013 0.00000 0.00916 0.00851 1.87687 A7 1.95077 0.00047 0.00000 0.00171 0.00130 1.95207 A8 1.99950 0.00011 0.00000 0.00117 0.00115 2.00064 A9 2.11485 0.00004 0.00000 -0.00389 -0.00388 2.11097 A10 2.11470 -0.00006 0.00000 0.00327 0.00326 2.11796 A11 1.94986 0.00001 0.00000 0.00156 0.00160 1.95146 A12 1.93743 -0.00074 0.00000 -0.00522 -0.00532 1.93211 A13 1.67599 0.00050 0.00000 -0.00085 -0.00067 1.67532 A14 0.67827 0.00127 0.00000 0.00487 0.00496 0.68323 A15 1.96655 0.00012 0.00000 -0.00185 -0.00185 1.96470 A16 1.98406 -0.00020 0.00000 -0.00349 -0.00358 1.98048 A17 1.93086 0.00032 0.00000 0.01000 0.00999 1.94085 A18 2.36445 0.00014 0.00000 -0.00122 -0.00125 2.36320 A19 1.99541 0.00018 0.00000 0.00996 0.00985 2.00526 A20 1.88443 -0.00055 0.00000 0.00694 0.00696 1.89139 A21 1.88954 0.00051 0.00000 0.00787 0.00788 1.89742 A22 2.38493 0.00047 0.00000 0.01115 0.01109 2.39602 A23 1.96860 0.00023 0.00000 0.00482 0.00457 1.97317 A24 1.94270 -0.00061 0.00000 -0.02822 -0.02811 1.91459 A25 1.76793 0.00025 0.00000 -0.00204 -0.00214 1.76580 A26 1.41782 0.00022 0.00000 -0.00295 -0.00298 1.41484 A27 2.00244 -0.00008 0.00000 -0.00537 -0.00554 1.99689 A28 2.11497 -0.00012 0.00000 -0.00391 -0.00457 2.11040 A29 2.14712 0.00009 0.00000 -0.00123 -0.00190 2.14522 A30 1.88397 0.00001 0.00000 0.00336 0.00344 1.88741 A31 1.90229 0.00001 0.00000 -0.00259 -0.00254 1.89975 A32 1.93556 -0.00007 0.00000 -0.00101 -0.00125 1.93431 A33 1.87900 -0.00002 0.00000 -0.00056 -0.00059 1.87841 A34 1.93021 0.00008 0.00000 0.00316 0.00320 1.93341 A35 1.93119 -0.00001 0.00000 -0.00228 -0.00219 1.92900 A36 1.92553 0.00009 0.00000 -0.00114 -0.00122 1.92431 A37 1.88554 -0.00001 0.00000 0.00555 0.00555 1.89109 A38 1.92675 -0.00004 0.00000 -0.00560 -0.00557 1.92118 A39 1.92082 -0.00008 0.00000 0.00365 0.00365 1.92447 A40 1.92178 0.00001 0.00000 -0.00237 -0.00235 1.91943 A41 1.88262 0.00003 0.00000 0.00011 0.00011 1.88273 A42 2.32359 0.00016 0.00000 -0.01324 -0.01380 2.30979 A43 1.60851 -0.00057 0.00000 -0.04373 -0.04363 1.56488 A44 1.95064 0.00017 0.00000 0.00187 0.00139 1.95203 A45 1.26649 0.00044 0.00000 0.00115 0.00100 1.26749 A46 1.98164 -0.00036 0.00000 -0.00061 -0.00088 1.98076 A47 3.55915 -0.00041 0.00000 -0.04186 -0.04224 3.51691 A48 1.68394 -0.00022 0.00000 -0.02066 -0.02071 1.66322 A49 0.81969 0.00024 0.00000 0.00620 0.00627 0.82596 A50 0.99478 0.00015 0.00000 0.00332 0.00333 0.99811 A51 2.13377 -0.00002 0.00000 0.00319 0.00312 2.13689 A52 1.78837 -0.00022 0.00000 0.00203 0.00176 1.79013 A53 1.88660 0.00004 0.00000 0.00398 0.00412 1.89072 A54 1.90072 0.00006 0.00000 -0.00608 -0.00584 1.89487 A55 1.74691 0.00008 0.00000 -0.01546 -0.01542 1.73149 A56 3.67497 -0.00017 0.00000 0.00601 0.00588 3.68085 A57 4.14042 0.00001 0.00000 -0.01977 -0.01961 4.12081 A58 0.86736 -0.00011 0.00000 0.01384 0.01387 0.88123 A59 1.11297 -0.00007 0.00000 0.01582 0.01575 1.12872 D1 3.07541 0.00005 0.00000 0.03385 0.03402 3.10942 D2 -0.01955 0.00003 0.00000 0.02269 0.02270 0.00315 D3 -0.37564 -0.00018 0.00000 -0.05490 -0.05455 -0.43019 D4 -1.56148 -0.00018 0.00000 -0.01748 -0.01762 -1.57910 D5 3.03777 0.00005 0.00000 0.00318 0.00309 3.04086 D6 2.70672 -0.00018 0.00000 -0.04061 -0.04008 2.66664 D7 1.52089 -0.00018 0.00000 -0.00318 -0.00315 1.51773 D8 -0.16305 0.00005 0.00000 0.01748 0.01756 -0.14549 D9 -2.99305 0.00028 0.00000 -0.03954 -0.03957 -3.03263 D10 0.18088 -0.00004 0.00000 -0.05080 -0.05097 0.12991 D11 0.78190 -0.00005 0.00000 0.04958 0.04961 0.83151 D12 2.91349 -0.00017 0.00000 0.04525 0.04530 2.95879 D13 -1.22693 -0.00018 0.00000 0.06501 0.06491 -1.16202 D14 -2.39394 0.00029 0.00000 0.06168 0.06179 -2.33214 D15 -0.26234 0.00017 0.00000 0.05735 0.05748 -0.20486 D16 1.88042 0.00016 0.00000 0.07711 0.07710 1.95752 D17 3.07276 0.00016 0.00000 -0.00724 -0.00734 3.06542 D18 0.86163 0.00057 0.00000 -0.00191 -0.00198 0.85965 D19 -1.14268 0.00019 0.00000 -0.01108 -0.01119 -1.15387 D20 -1.54309 0.00027 0.00000 -0.00329 -0.00336 -1.54645 D21 0.27499 -0.00008 0.00000 -0.00964 -0.00967 0.26532 D22 -1.93614 0.00032 0.00000 -0.00431 -0.00431 -1.94045 D23 2.34274 -0.00005 0.00000 -0.01349 -0.01352 2.32922 D24 1.94233 0.00003 0.00000 -0.00570 -0.00569 1.93664 D25 0.10864 -0.00007 0.00000 0.01359 0.01357 0.12221 D26 3.04984 -0.00062 0.00000 -0.04228 -0.04220 3.00764 D27 2.90644 0.00019 0.00000 0.01444 0.01436 2.92080 D28 -0.43555 -0.00036 0.00000 -0.04143 -0.04140 -0.47696 D29 -0.81347 -0.00067 0.00000 -0.02221 -0.02228 -0.83575 D30 -2.91385 -0.00062 0.00000 -0.02943 -0.02947 -2.94332 D31 1.31461 -0.00062 0.00000 -0.02969 -0.02973 1.28488 D32 -3.01537 -0.00019 0.00000 -0.01869 -0.01876 -3.03413 D33 1.16744 -0.00014 0.00000 -0.02590 -0.02595 1.14149 D34 -0.88729 -0.00014 0.00000 -0.02616 -0.02621 -0.91350 D35 1.02527 -0.00029 0.00000 -0.02078 -0.02074 1.00453 D36 -1.07511 -0.00024 0.00000 -0.02800 -0.02793 -1.10303 D37 -3.12984 -0.00024 0.00000 -0.02826 -0.02819 3.12516 D38 -0.16839 0.00038 0.00000 -0.01975 -0.01977 -0.18816 D39 -2.26877 0.00043 0.00000 -0.02697 -0.02696 -2.29573 D40 1.95969 0.00043 0.00000 -0.02723 -0.02722 1.93247 D41 -1.61329 -0.00004 0.00000 0.05851 0.05798 -1.55531 D42 -0.28493 -0.00052 0.00000 0.00240 0.00245 -0.28247 D43 1.25286 -0.00021 0.00000 -0.00010 -0.00016 1.25269 D44 0.42720 0.00017 0.00000 0.05864 0.05823 0.48543 D45 1.75556 -0.00031 0.00000 0.00254 0.00271 1.75827 D46 -2.98984 0.00000 0.00000 0.00003 0.00009 -2.98975 D47 2.66023 0.00045 0.00000 0.06175 0.06125 2.72148 D48 -2.29459 -0.00003 0.00000 0.00565 0.00573 -2.28887 D49 -0.75681 0.00028 0.00000 0.00314 0.00312 -0.75370 D50 2.67985 -0.00008 0.00000 0.00705 0.00713 2.68698 D51 1.57237 -0.00028 0.00000 0.00857 0.00867 1.58104 D52 3.02792 -0.00047 0.00000 -0.02861 -0.02863 2.99930 D53 0.09087 0.00012 0.00000 0.02878 0.02875 0.11962 D54 -1.04895 -0.00047 0.00000 -0.00934 -0.00937 -1.05832 D55 2.29718 0.00012 0.00000 0.04805 0.04800 2.34519 D56 0.85165 -0.00020 0.00000 -0.00489 -0.00494 0.84671 D57 -2.08540 0.00039 0.00000 0.05249 0.05244 -2.03297 D58 0.63225 -0.00054 0.00000 -0.00123 -0.00115 0.63111 D59 -2.30480 0.00005 0.00000 0.05615 0.05623 -2.24857 D60 3.13346 0.00032 0.00000 -0.01044 -0.01045 3.12301 D61 -1.11365 0.00031 0.00000 -0.01065 -0.01063 -1.12428 D62 1.01651 0.00027 0.00000 -0.01588 -0.01586 1.00066 D63 -0.92782 0.00030 0.00000 0.01147 0.01145 -0.91637 D64 1.10826 0.00029 0.00000 0.01126 0.01127 1.11953 D65 -3.04477 0.00024 0.00000 0.00603 0.00604 -3.03872 D66 1.15035 -0.00016 0.00000 -0.02078 -0.02079 1.12956 D67 -3.09675 -0.00017 0.00000 -0.02099 -0.02098 -3.11773 D68 -0.96659 -0.00022 0.00000 -0.02622 -0.02620 -0.99279 D69 0.75388 -0.00018 0.00000 -0.02213 -0.02211 0.73178 D70 2.78997 -0.00019 0.00000 -0.02234 -0.02229 2.76768 D71 -1.36306 -0.00023 0.00000 -0.02757 -0.02751 -1.39057 D72 1.36550 0.00018 0.00000 -0.00392 -0.00415 1.36135 D73 -0.71271 0.00044 0.00000 -0.00357 -0.00358 -0.71629 D74 -2.84014 0.00030 0.00000 -0.00964 -0.00968 -2.84982 D75 -0.84178 0.00000 0.00000 -0.00269 -0.00285 -0.84463 D76 -2.91999 0.00026 0.00000 -0.00235 -0.00228 -2.92226 D77 1.23577 0.00011 0.00000 -0.00842 -0.00838 1.22738 D78 -2.93842 -0.00013 0.00000 0.00574 0.00551 -2.93291 D79 1.26656 0.00013 0.00000 0.00609 0.00608 1.27264 D80 -0.86087 -0.00002 0.00000 0.00002 -0.00002 -0.86090 D81 0.42323 0.00058 0.00000 -0.00982 -0.00997 0.41326 D82 2.28973 0.00008 0.00000 -0.00097 -0.00104 2.28869 D83 -0.08079 0.00023 0.00000 0.03189 0.03193 -0.04887 D84 1.99826 0.00023 0.00000 0.04033 0.04033 2.03859 D85 -2.21180 0.00022 0.00000 0.04126 0.04127 -2.17053 D86 -2.17029 0.00022 0.00000 0.02628 0.02633 -2.14397 D87 -0.09125 0.00021 0.00000 0.03472 0.03473 -0.05651 D88 1.98188 0.00021 0.00000 0.03565 0.03567 2.01755 D89 2.03241 0.00020 0.00000 0.02641 0.02642 2.05883 D90 -2.17172 0.00019 0.00000 0.03484 0.03482 -2.13690 D91 -0.09860 0.00018 0.00000 0.03577 0.03576 -0.06284 D92 2.35360 0.00029 0.00000 0.00314 0.00333 2.35693 D93 1.88422 0.00021 0.00000 0.00295 0.00313 1.88735 D94 0.26154 -0.00007 0.00000 -0.04640 -0.04635 0.21520 D95 2.54448 -0.00019 0.00000 -0.04481 -0.04488 2.49959 D96 -2.66467 0.00005 0.00000 0.00185 0.00207 -2.66260 D97 -0.38174 -0.00008 0.00000 0.00344 0.00353 -0.37821 D98 2.35616 -0.00017 0.00000 -0.03868 -0.03954 2.31662 D99 2.15417 -0.00042 0.00000 -0.04625 -0.04713 2.10704 D100 2.66666 0.00049 0.00000 0.00561 0.00563 2.67229 D101 2.42558 0.00049 0.00000 0.00366 0.00366 2.42924 D102 -1.61571 0.00063 0.00000 0.00985 0.00995 -1.60576 D103 -1.93227 0.00033 0.00000 -0.00043 -0.00030 -1.93257 D104 -1.86022 0.00055 0.00000 0.01000 0.01006 -1.85017 D105 -2.17679 0.00025 0.00000 -0.00027 -0.00019 -2.17698 D106 2.25033 0.00004 0.00000 -0.00305 -0.00302 2.24732 D107 1.82018 -0.00030 0.00000 -0.00911 -0.00902 1.81116 Item Value Threshold Converged? Maximum Force 0.001807 0.000450 NO RMS Force 0.000330 0.000300 NO Maximum Displacement 0.100068 0.001800 NO RMS Displacement 0.019579 0.001200 NO Predicted change in Energy=-2.774807D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.469691 0.978054 -1.396775 2 8 0 0.499086 5.476017 -1.035878 3 6 0 0.925053 4.376499 -0.810532 4 6 0 0.820293 2.051592 -1.005274 5 8 0 0.190086 3.218647 -1.307070 6 6 0 4.072340 3.886793 -1.261510 7 6 0 3.461340 4.385615 0.069230 8 6 0 3.507109 1.761636 -0.311977 9 6 0 4.152812 2.491580 -1.381061 10 1 0 4.675043 4.536625 -1.871646 11 1 0 4.444759 2.033580 -2.306150 12 1 0 3.443223 0.697189 -0.463845 13 1 0 3.490333 5.463491 0.145369 14 6 0 4.197642 2.146589 1.033286 15 1 0 3.699102 1.612561 1.833234 16 1 0 5.226499 1.811228 1.006735 17 6 0 4.130344 3.689500 1.270732 18 1 0 3.549563 3.907233 2.157271 19 1 0 5.127427 4.084489 1.421282 20 6 0 2.064285 3.832376 -0.180103 21 1 0 2.926512 3.840869 -1.754643 22 6 0 1.989038 2.385334 -0.083627 23 1 0 1.778284 1.974143 0.896581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.512513 0.000000 3 C 3.478572 1.200486 0.000000 4 C 1.195273 3.439592 2.335400 0.000000 5 O 2.259753 2.294503 1.458543 1.360242 0.000000 6 C 4.632293 3.917229 3.216925 3.742918 3.939593 7 C 4.765565 3.344426 2.684552 3.684746 3.735923 8 C 3.319141 4.834135 3.708515 2.789931 3.757091 9 C 3.982008 4.730298 3.781117 3.382379 4.029552 10 H 5.529368 4.361145 3.900517 4.667450 4.708572 11 H 4.212157 5.388162 4.484916 3.850891 4.528221 12 H 3.129079 5.642017 4.471990 3.001219 4.201390 13 H 5.623311 3.216062 2.945498 4.482650 4.247415 14 C 4.600901 5.389419 4.368295 3.946041 4.763095 15 H 4.611361 5.779117 4.724850 4.066622 4.975361 16 H 5.394280 6.320710 5.327806 4.849805 5.718389 17 C 5.279007 4.658125 3.882978 4.338132 4.732061 18 H 5.540482 4.686437 3.989501 4.570997 4.874617 19 H 6.267845 5.421764 4.767202 5.345302 5.707094 20 C 3.488578 2.425645 1.411156 2.323707 2.271418 21 H 3.789425 3.013756 2.276858 2.863429 2.841743 22 C 2.452184 3.560767 2.371750 1.525379 2.329689 23 H 2.822072 4.199269 3.068152 2.130915 2.987849 6 7 8 9 10 6 C 0.000000 7 C 1.546937 0.000000 8 C 2.395285 2.651920 0.000000 9 C 1.402636 2.483716 1.446614 0.000000 10 H 1.076010 2.294096 3.390752 2.166934 0.000000 11 H 2.159714 3.484481 2.220330 1.072747 2.550893 12 H 3.347481 3.726792 1.077122 2.136502 4.270895 13 H 2.191807 1.080951 3.730037 3.406042 2.516142 14 C 2.882725 2.546524 1.560370 2.439282 3.791940 15 H 3.858612 3.295159 2.158939 3.363067 4.819621 16 H 3.284051 3.259168 2.167432 2.705042 4.002120 17 C 2.540579 1.541347 2.571001 2.909901 3.299827 18 H 3.458580 2.143956 3.271479 3.858468 4.230249 19 H 2.889579 2.166695 3.320431 3.367545 3.354468 20 C 2.281379 1.523156 2.527270 2.757168 3.189568 21 H 1.248283 1.977196 2.596456 1.861170 1.885505 22 C 2.825232 2.488406 1.657010 2.525181 3.878104 23 H 3.684872 3.054895 2.120049 3.330732 4.756112 11 12 13 14 15 11 H 0.000000 12 H 2.486585 0.000000 13 H 4.322634 4.805309 0.000000 14 C 3.350473 2.216147 3.505784 0.000000 15 H 4.227028 2.485951 4.209767 1.083349 0.000000 16 H 3.411124 2.565884 4.134641 1.082460 1.748002 17 C 3.954113 3.526303 2.196156 1.562525 2.194551 18 H 4.922812 4.145592 2.544248 2.187056 2.322258 19 H 4.308830 4.226588 2.491923 2.184147 2.884483 20 C 3.663659 3.436768 2.190909 2.977482 3.413756 21 H 2.423948 3.437422 2.561414 3.501271 4.293613 22 C 3.330751 2.260321 3.432401 2.486448 2.682509 23 H 4.167866 2.500678 3.958658 2.429345 2.167395 16 17 18 19 20 16 H 0.000000 17 C 2.190698 0.000000 18 H 2.920460 1.081973 0.000000 19 H 2.312873 1.082985 1.750072 0.000000 20 C 3.936143 2.528623 2.770374 3.465665 0.000000 21 H 4.127298 3.259604 3.961776 3.871677 1.795183 22 C 3.464050 2.849619 3.126186 3.873160 1.452205 23 H 3.453818 2.935068 2.909227 3.993197 2.166581 21 22 23 21 H 0.000000 22 C 2.406186 0.000000 23 H 3.439779 1.083653 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.955401 2.292821 0.033366 2 8 0 -2.115590 -2.216191 -0.043665 3 6 0 -1.559996 -1.157994 -0.156368 4 6 0 -1.563358 1.177359 -0.141920 5 8 0 -2.341244 0.067147 -0.029756 6 6 0 1.233082 -0.779626 1.394168 7 6 0 1.115006 -1.351084 -0.038490 8 6 0 1.204720 1.289621 0.188016 9 6 0 1.363195 0.615497 1.458108 10 1 0 1.524463 -1.407387 2.218068 11 1 0 1.329844 1.129625 2.399037 12 1 0 1.165557 2.364416 0.246967 13 1 0 1.093233 -2.431815 -0.039266 14 6 0 2.308627 0.770844 -0.785132 15 1 0 2.174895 1.263858 -1.740484 16 1 0 3.278144 1.059779 -0.400072 17 6 0 2.223214 -0.781078 -0.945529 18 1 0 1.991346 -1.039706 -1.970230 19 1 0 3.175943 -1.231752 -0.696417 20 6 0 -0.233899 -0.716861 -0.351889 21 1 0 -0.007298 -0.643376 1.427418 22 6 0 -0.166034 0.720354 -0.548632 23 1 0 0.024420 1.063944 -1.558571 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2834190 0.8323067 0.6246686 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 823.6922281972 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.84D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\final project\Dielsalder_react_prod_ENDO_Qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999963 -0.007421 0.002668 -0.003460 Ang= -0.99 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.538650030 A.U. after 14 cycles NFock= 14 Conv=0.90D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000289870 0.000003191 -0.000015156 2 8 0.000315127 0.000525506 -0.000425612 3 6 -0.001135724 0.000156705 0.000494986 4 6 0.002162264 -0.003456640 -0.001917728 5 8 -0.000573667 0.001469580 0.000859494 6 6 0.000224134 -0.000094250 -0.000757757 7 6 -0.001885679 0.001087681 0.000282302 8 6 -0.000824597 -0.001820045 0.000927225 9 6 -0.002048760 0.001839411 -0.001756330 10 1 -0.000049699 -0.000117401 0.000145570 11 1 0.000846765 -0.000103346 0.000257134 12 1 0.000589905 -0.000700880 -0.000056047 13 1 0.000011347 -0.001681968 -0.000290915 14 6 0.000079793 -0.000239056 0.000028906 15 1 -0.000261905 0.000083416 -0.000087077 16 1 -0.000077954 -0.000016791 0.000387121 17 6 -0.000909508 -0.000156698 -0.000121536 18 1 0.000221765 -0.000064631 0.000221713 19 1 -0.000051090 0.000174349 -0.000415274 20 6 0.004444308 -0.000467090 -0.000547252 21 1 -0.000451654 -0.000110564 0.001712007 22 6 -0.000320081 0.003719348 -0.000788557 23 1 -0.000015218 -0.000029827 0.001862784 ------------------------------------------------------------------- Cartesian Forces: Max 0.004444308 RMS 0.001168488 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002032908 RMS 0.000392022 Search for a saddle point. Step number 115 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 106 108 109 110 111 112 114 115 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01472 -0.00427 0.00487 0.01081 0.01294 Eigenvalues --- 0.01402 0.01647 0.02047 0.02090 0.02283 Eigenvalues --- 0.02552 0.02837 0.03057 0.03447 0.03811 Eigenvalues --- 0.03957 0.04130 0.04219 0.04348 0.04467 Eigenvalues --- 0.04955 0.05126 0.05776 0.06228 0.06600 Eigenvalues --- 0.06893 0.07775 0.08062 0.08435 0.09924 Eigenvalues --- 0.11247 0.11759 0.12154 0.12343 0.13732 Eigenvalues --- 0.15000 0.16034 0.17347 0.18748 0.20024 Eigenvalues --- 0.22737 0.23321 0.23651 0.25014 0.25730 Eigenvalues --- 0.27002 0.27770 0.28200 0.29431 0.29559 Eigenvalues --- 0.29676 0.30087 0.30735 0.31166 0.34206 Eigenvalues --- 0.35221 0.35652 0.35810 0.36418 0.45637 Eigenvalues --- 0.57493 0.85697 0.873441000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R27 D41 D44 D27 D22 1 0.34769 0.23214 0.19532 -0.18920 0.18391 D21 D47 D38 D3 D23 1 0.18299 0.17721 -0.17572 -0.17354 0.16924 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00099 0.00099 -0.00025 -0.01472 2 R2 0.00076 0.00522 0.00090 -0.00427 3 R3 -0.02351 0.01064 -0.00037 0.00487 4 R4 0.01069 -0.01735 -0.00005 0.01081 5 R5 -0.01794 -0.01393 0.00003 0.01294 6 R6 0.00259 0.01352 0.00006 0.01402 7 R7 -0.00883 -0.00922 -0.00001 0.01647 8 R8 -0.02337 0.04183 0.00013 0.02047 9 R9 0.00077 0.00018 -0.00039 0.02090 10 R10 -0.00845 0.01425 0.00050 0.02283 11 R11 0.00418 -0.02493 0.00007 0.02552 12 R12 -0.02653 0.01212 0.00026 0.02837 13 R13 -0.24372 -0.05574 -0.00079 0.03057 14 R14 -0.00801 -0.05173 0.00050 0.03447 15 R15 0.01118 -0.00376 0.00026 0.03811 16 R16 -0.04090 0.01108 -0.00005 0.03957 17 R17 -0.21934 0.06507 0.00068 0.04130 18 R18 -0.17499 0.03879 -0.00009 0.04219 19 R19 0.00093 0.00224 -0.00005 0.04348 20 R20 -0.27657 -0.00798 0.00023 0.04467 21 R21 -0.23292 -0.14484 0.00003 0.04955 22 R22 0.00162 0.00059 -0.00040 0.05126 23 R23 0.00167 -0.00074 -0.00115 0.05776 24 R24 -0.05412 0.01104 -0.00081 0.06228 25 R25 0.00168 -0.00004 -0.00107 0.06600 26 R26 0.00165 -0.00023 0.00001 0.06893 27 R27 -0.05049 0.34769 -0.00009 0.07775 28 R28 0.07790 -0.03322 0.00006 0.08062 29 R29 -0.04231 0.00081 0.00006 0.08435 30 A1 -0.01385 -0.00540 -0.00060 0.09924 31 A2 -0.01253 0.00008 -0.00043 0.11247 32 A3 0.02584 0.00659 -0.00054 0.11759 33 A4 -0.01320 0.01432 -0.00028 0.12154 34 A5 -0.00606 -0.00657 -0.00014 0.12343 35 A6 0.01890 -0.00689 0.00029 0.13732 36 A7 -0.00081 -0.00490 0.00197 0.15000 37 A8 -0.02130 -0.02459 -0.00141 0.16034 38 A9 0.02073 -0.00970 -0.00093 0.17347 39 A10 0.00155 -0.03151 -0.00227 0.18748 40 A11 -0.01987 -0.02550 -0.00081 0.20024 41 A12 -0.00016 0.05473 -0.00154 0.22737 42 A13 0.12222 -0.01586 -0.00021 0.23321 43 A14 0.10170 -0.13868 0.00036 0.23651 44 A15 -0.02617 -0.01808 0.00101 0.25014 45 A16 0.05317 0.00255 0.00008 0.25730 46 A17 -0.11092 0.00535 -0.00068 0.27002 47 A18 0.04625 0.05011 -0.00101 0.27770 48 A19 -0.01790 0.01013 -0.00052 0.28200 49 A20 0.04756 0.02706 0.00081 0.29431 50 A21 0.13444 -0.05859 0.00015 0.29559 51 A22 0.14620 -0.04147 0.00009 0.29676 52 A23 -0.04196 0.00425 0.00011 0.30087 53 A24 -0.04424 0.00962 -0.00009 0.30735 54 A25 -0.07705 0.00360 -0.00029 0.31166 55 A26 -0.09473 0.03927 -0.00044 0.34206 56 A27 -0.01797 0.01845 -0.00089 0.35221 57 A28 0.00823 -0.00980 -0.00005 0.35652 58 A29 0.01511 0.00125 0.00060 0.35810 59 A30 0.02044 -0.01862 0.00076 0.36418 60 A31 0.00176 -0.00080 -0.00127 0.45637 61 A32 -0.03634 0.01874 -0.00010 0.57493 62 A33 -0.00610 0.00082 -0.00004 0.85697 63 A34 0.00420 -0.01096 0.00065 0.87344 64 A35 0.01698 0.00983 0.000001000.00000 65 A36 0.01159 -0.02013 0.000001000.00000 66 A37 -0.01194 -0.00407 0.000001000.00000 67 A38 0.00478 0.01631 0.000001000.00000 68 A39 -0.00210 -0.01496 0.000001000.00000 69 A40 -0.00476 0.02094 0.000001000.00000 70 A41 0.00213 0.00207 0.000001000.00000 71 A42 0.02592 -0.07680 0.000001000.00000 72 A43 -0.07274 -0.10512 0.000001000.00000 73 A44 -0.03257 0.00927 0.000001000.00000 74 A45 -0.07869 -0.11927 0.000001000.00000 75 A46 -0.03910 0.00260 0.000001000.00000 76 A47 -0.10531 -0.09584 0.000001000.00000 77 A48 0.00467 -0.00989 0.000001000.00000 78 A49 0.03404 -0.01974 0.000001000.00000 79 A50 0.06521 0.01965 0.000001000.00000 80 A51 -0.10081 -0.05731 0.000001000.00000 81 A52 -0.01378 0.01147 0.000001000.00000 82 A53 0.04901 0.02567 0.000001000.00000 83 A54 -0.00103 0.01463 0.000001000.00000 84 A55 0.02614 -0.01133 0.000001000.00000 85 A56 0.03523 0.03713 0.000001000.00000 86 A57 -0.06860 -0.03850 0.000001000.00000 87 A58 -0.03712 0.01569 0.000001000.00000 88 A59 -0.00029 0.03718 0.000001000.00000 89 D1 -0.00358 -0.07049 0.000001000.00000 90 D2 0.00938 -0.09986 0.000001000.00000 91 D3 -0.18501 -0.17354 0.000001000.00000 92 D4 0.00997 0.06863 0.000001000.00000 93 D5 0.00530 0.07851 0.000001000.00000 94 D6 -0.20120 -0.13644 0.000001000.00000 95 D7 -0.00622 0.10573 0.000001000.00000 96 D8 -0.01088 0.11562 0.000001000.00000 97 D9 -0.01507 0.08453 0.000001000.00000 98 D10 0.00184 0.04416 0.000001000.00000 99 D11 0.09043 -0.01035 0.000001000.00000 100 D12 0.01049 -0.01805 0.000001000.00000 101 D13 0.07909 0.02045 0.000001000.00000 102 D14 0.07252 0.03251 0.000001000.00000 103 D15 -0.00741 0.02481 0.000001000.00000 104 D16 0.06118 0.06331 0.000001000.00000 105 D17 -0.02625 -0.02549 0.000001000.00000 106 D18 0.02361 -0.02457 0.000001000.00000 107 D19 0.08948 -0.03924 0.000001000.00000 108 D20 0.02222 -0.14618 0.000001000.00000 109 D21 -0.02905 0.18299 0.000001000.00000 110 D22 0.02082 0.18391 0.000001000.00000 111 D23 0.08669 0.16924 0.000001000.00000 112 D24 0.01943 0.06230 0.000001000.00000 113 D25 -0.03704 0.01549 0.000001000.00000 114 D26 -0.01302 0.05641 0.000001000.00000 115 D27 -0.03013 -0.18920 0.000001000.00000 116 D28 -0.00611 -0.14828 0.000001000.00000 117 D29 -0.03118 0.01637 0.000001000.00000 118 D30 -0.02814 0.04945 0.000001000.00000 119 D31 -0.02641 0.04010 0.000001000.00000 120 D32 0.01543 0.02102 0.000001000.00000 121 D33 0.01847 0.05410 0.000001000.00000 122 D34 0.02020 0.04475 0.000001000.00000 123 D35 0.05796 0.02802 0.000001000.00000 124 D36 0.06100 0.06110 0.000001000.00000 125 D37 0.06274 0.05175 0.000001000.00000 126 D38 0.09764 -0.17572 0.000001000.00000 127 D39 0.10068 -0.14264 0.000001000.00000 128 D40 0.10242 -0.15199 0.000001000.00000 129 D41 0.13024 0.23214 0.000001000.00000 130 D42 -0.07594 -0.00227 0.000001000.00000 131 D43 -0.06128 -0.02243 0.000001000.00000 132 D44 0.19158 0.19532 0.000001000.00000 133 D45 -0.01460 -0.03909 0.000001000.00000 134 D46 0.00006 -0.05924 0.000001000.00000 135 D47 0.10501 0.17721 0.000001000.00000 136 D48 -0.10117 -0.05720 0.000001000.00000 137 D49 -0.08651 -0.07735 0.000001000.00000 138 D50 -0.06056 -0.08790 0.000001000.00000 139 D51 -0.15114 0.12001 0.000001000.00000 140 D52 0.02481 -0.00324 0.000001000.00000 141 D53 0.00152 -0.04333 0.000001000.00000 142 D54 -0.00566 0.03305 0.000001000.00000 143 D55 -0.02894 -0.00704 0.000001000.00000 144 D56 -0.00906 0.02254 0.000001000.00000 145 D57 -0.03235 -0.01755 0.000001000.00000 146 D58 -0.03053 0.10509 0.000001000.00000 147 D59 -0.05381 0.06500 0.000001000.00000 148 D60 0.00230 -0.04967 0.000001000.00000 149 D61 0.00718 -0.05930 0.000001000.00000 150 D62 0.00634 -0.03565 0.000001000.00000 151 D63 -0.01506 -0.01108 0.000001000.00000 152 D64 -0.01018 -0.02072 0.000001000.00000 153 D65 -0.01102 0.00293 0.000001000.00000 154 D66 -0.13017 0.00416 0.000001000.00000 155 D67 -0.12529 -0.00548 0.000001000.00000 156 D68 -0.12613 0.01818 0.000001000.00000 157 D69 -0.12866 -0.02156 0.000001000.00000 158 D70 -0.12378 -0.03119 0.000001000.00000 159 D71 -0.12462 -0.00754 0.000001000.00000 160 D72 -0.05497 -0.09106 0.000001000.00000 161 D73 0.03950 -0.07819 0.000001000.00000 162 D74 -0.02376 -0.09748 0.000001000.00000 163 D75 -0.09542 -0.06976 0.000001000.00000 164 D76 -0.00095 -0.05689 0.000001000.00000 165 D77 -0.06420 -0.07618 0.000001000.00000 166 D78 0.01216 -0.08066 0.000001000.00000 167 D79 0.10662 -0.06779 0.000001000.00000 168 D80 0.04337 -0.08707 0.000001000.00000 169 D81 0.01477 -0.15332 0.000001000.00000 170 D82 0.00819 -0.07780 0.000001000.00000 171 D83 0.01975 0.00646 0.000001000.00000 172 D84 0.01096 -0.02084 0.000001000.00000 173 D85 0.00933 -0.01453 0.000001000.00000 174 D86 0.01522 0.02473 0.000001000.00000 175 D87 0.00643 -0.00257 0.000001000.00000 176 D88 0.00480 0.00374 0.000001000.00000 177 D89 0.00920 0.02441 0.000001000.00000 178 D90 0.00041 -0.00290 0.000001000.00000 179 D91 -0.00122 0.00342 0.000001000.00000 180 D92 0.08638 0.00138 0.000001000.00000 181 D93 0.09571 -0.01411 0.000001000.00000 182 D94 0.00755 -0.08928 0.000001000.00000 183 D95 -0.12348 -0.14255 0.000001000.00000 184 D96 0.14691 0.12902 0.000001000.00000 185 D97 0.01589 0.07576 0.000001000.00000 186 D98 -0.13686 -0.12090 0.000001000.00000 187 D99 -0.14662 -0.10404 0.000001000.00000 188 D100 0.09086 0.02324 0.000001000.00000 189 D101 0.10995 0.01501 0.000001000.00000 190 D102 -0.00144 -0.03113 0.000001000.00000 191 D103 -0.01114 -0.01283 0.000001000.00000 192 D104 0.01718 -0.03294 0.000001000.00000 193 D105 0.00747 -0.01464 0.000001000.00000 194 D106 -0.07871 -0.06032 0.000001000.00000 195 D107 -0.10530 -0.03775 0.000001000.00000 RFO step: Lambda0=4.172335727D-06 Lambda=-4.46129170D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05501832 RMS(Int)= 0.00207683 Iteration 2 RMS(Cart)= 0.00245818 RMS(Int)= 0.00049773 Iteration 3 RMS(Cart)= 0.00000279 RMS(Int)= 0.00049772 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049772 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25874 0.00009 0.00000 -0.00458 -0.00458 2.25416 R2 2.26859 0.00045 0.00000 -0.00082 -0.00082 2.26777 R3 2.75625 -0.00016 0.00000 -0.01611 -0.01525 2.74099 R4 2.66670 0.00054 0.00000 0.01448 0.01423 2.68093 R5 2.57049 0.00158 0.00000 0.02743 0.02819 2.59868 R6 2.88255 0.00040 0.00000 -0.00340 -0.00377 2.87878 R7 2.92329 0.00045 0.00000 0.01611 0.01643 2.93972 R8 2.65060 -0.00053 0.00000 -0.00210 -0.00176 2.64884 R9 2.03336 -0.00018 0.00000 -0.00167 -0.00167 2.03170 R10 2.04270 -0.00113 0.00000 -0.01446 -0.01411 2.02859 R11 2.91272 -0.00037 0.00000 -0.01206 -0.01199 2.90073 R12 2.87835 -0.00203 0.00000 -0.04240 -0.04241 2.83594 R13 3.73636 -0.00044 0.00000 -0.02175 -0.02205 3.71430 R14 2.73370 0.00127 0.00000 0.00764 0.00758 2.74129 R15 2.03547 0.00029 0.00000 0.00053 0.00092 2.03639 R16 2.94867 -0.00006 0.00000 -0.00384 -0.00369 2.94498 R17 3.13129 -0.00094 0.00000 -0.01784 -0.01815 3.11315 R18 4.00631 -0.00004 0.00000 -0.01263 -0.01288 3.99343 R19 2.02720 0.00005 0.00000 0.00027 0.00027 2.02747 R20 4.72560 0.00050 0.00000 -0.05614 -0.05640 4.66919 R21 4.84037 -0.00079 0.00000 -0.06664 -0.06685 4.77353 R22 2.04723 0.00002 0.00000 -0.00056 -0.00056 2.04668 R23 2.04555 -0.00008 0.00000 -0.00127 -0.00127 2.04428 R24 2.95274 0.00000 0.00000 0.00376 0.00407 2.95681 R25 2.04463 0.00005 0.00000 -0.00019 -0.00019 2.04444 R26 2.04654 -0.00004 0.00000 0.00074 0.00074 2.04728 R27 3.39240 -0.00104 0.00000 -0.05259 -0.05217 3.34024 R28 2.74427 -0.00035 0.00000 -0.02566 -0.02713 2.71714 R29 2.04781 0.00137 0.00000 0.01196 0.01224 2.06005 A1 2.07644 0.00037 0.00000 0.01040 0.01085 2.08729 A2 2.37961 -0.00022 0.00000 -0.01145 -0.01098 2.36864 A3 1.82637 -0.00017 0.00000 0.00027 -0.00086 1.82551 A4 2.16763 0.00018 0.00000 -0.00163 -0.00112 2.16651 A5 2.23846 0.00069 0.00000 0.02210 0.02261 2.26107 A6 1.87687 -0.00088 0.00000 -0.02101 -0.02234 1.85454 A7 1.95207 0.00035 0.00000 0.00037 0.00008 1.95215 A8 2.00064 -0.00008 0.00000 -0.00277 -0.00319 1.99745 A9 2.11097 0.00004 0.00000 -0.00616 -0.00589 2.10507 A10 2.11796 0.00002 0.00000 0.00847 0.00864 2.12660 A11 1.95146 -0.00003 0.00000 -0.01627 -0.01622 1.93525 A12 1.93211 0.00040 0.00000 -0.01252 -0.01282 1.91929 A13 1.67532 -0.00033 0.00000 -0.01723 -0.01695 1.65837 A14 0.68323 -0.00037 0.00000 -0.00595 -0.00570 0.67753 A15 1.96470 -0.00020 0.00000 0.00790 0.00797 1.97267 A16 1.98048 0.00026 0.00000 -0.00047 -0.00115 1.97932 A17 1.94085 -0.00010 0.00000 0.03447 0.03399 1.97484 A18 2.36320 -0.00006 0.00000 0.00644 0.00558 2.36878 A19 2.00526 0.00016 0.00000 0.01435 0.01397 2.01923 A20 1.89139 0.00046 0.00000 0.03800 0.03783 1.92922 A21 1.89742 -0.00076 0.00000 -0.03166 -0.03142 1.86600 A22 2.39602 -0.00036 0.00000 -0.01435 -0.01508 2.38094 A23 1.97317 -0.00031 0.00000 -0.01698 -0.01673 1.95645 A24 1.91459 0.00050 0.00000 0.00007 0.00017 1.91476 A25 1.76580 -0.00012 0.00000 -0.00777 -0.00820 1.75759 A26 1.41484 -0.00042 0.00000 0.00037 0.00031 1.41516 A27 1.99689 -0.00001 0.00000 -0.00272 -0.00357 1.99333 A28 2.11040 0.00001 0.00000 0.00087 0.00123 2.11163 A29 2.14522 0.00012 0.00000 0.00125 0.00171 2.14692 A30 1.88741 0.00005 0.00000 -0.00625 -0.00563 1.88177 A31 1.89975 0.00019 0.00000 0.00309 0.00392 1.90367 A32 1.93431 -0.00025 0.00000 0.00663 0.00426 1.93857 A33 1.87841 -0.00006 0.00000 0.00028 -0.00012 1.87829 A34 1.93341 0.00005 0.00000 -0.00069 0.00013 1.93354 A35 1.92900 0.00003 0.00000 -0.00325 -0.00268 1.92632 A36 1.92431 0.00027 0.00000 -0.00542 -0.00809 1.91621 A37 1.89109 0.00006 0.00000 0.02771 0.02855 1.91964 A38 1.92118 -0.00029 0.00000 -0.02518 -0.02471 1.89647 A39 1.92447 -0.00013 0.00000 0.00929 0.00999 1.93446 A40 1.91943 0.00002 0.00000 -0.00696 -0.00672 1.91271 A41 1.88273 0.00007 0.00000 0.00110 0.00095 1.88368 A42 2.30979 -0.00037 0.00000 0.00337 0.00350 2.31330 A43 1.56488 -0.00036 0.00000 0.03110 0.03157 1.59645 A44 1.95203 0.00007 0.00000 -0.01222 -0.01304 1.93898 A45 1.26749 0.00051 0.00000 0.01406 0.01407 1.28156 A46 1.98076 0.00035 0.00000 0.02178 0.02145 2.00221 A47 3.51691 -0.00029 0.00000 0.01888 0.01853 3.53544 A48 1.66322 -0.00022 0.00000 0.00476 0.00450 1.66772 A49 0.82596 -0.00046 0.00000 -0.00489 -0.00499 0.82096 A50 0.99811 -0.00047 0.00000 0.00256 0.00244 1.00055 A51 2.13689 -0.00069 0.00000 -0.01528 -0.01468 2.12221 A52 1.79013 0.00051 0.00000 0.01210 0.01167 1.80180 A53 1.89072 0.00026 0.00000 -0.00084 -0.00090 1.88983 A54 1.89487 0.00016 0.00000 0.00149 0.00119 1.89606 A55 1.73149 -0.00007 0.00000 -0.00306 -0.00318 1.72831 A56 3.68085 0.00077 0.00000 0.01127 0.01078 3.69163 A57 4.12081 -0.00010 0.00000 -0.01205 -0.01218 4.10863 A58 0.88123 -0.00034 0.00000 -0.00249 -0.00252 0.87871 A59 1.12872 -0.00019 0.00000 0.01712 0.01714 1.14586 D1 3.10942 -0.00045 0.00000 -0.00228 -0.00255 3.10687 D2 0.00315 -0.00017 0.00000 0.01612 0.01594 0.01909 D3 -0.43019 0.00043 0.00000 0.01157 0.01143 -0.41876 D4 -1.57910 -0.00008 0.00000 -0.03807 -0.03822 -1.61732 D5 3.04086 0.00014 0.00000 -0.04283 -0.04272 2.99814 D6 2.66664 0.00010 0.00000 -0.01096 -0.01084 2.65580 D7 1.51773 -0.00041 0.00000 -0.06061 -0.06049 1.45725 D8 -0.14549 -0.00019 0.00000 -0.06537 -0.06498 -0.21048 D9 -3.03263 -0.00015 0.00000 0.00906 0.00903 -3.02360 D10 0.12991 0.00037 0.00000 0.03429 0.03366 0.16357 D11 0.83151 -0.00013 0.00000 -0.04741 -0.04711 0.78439 D12 2.95879 0.00009 0.00000 -0.04471 -0.04492 2.91387 D13 -1.16202 0.00018 0.00000 -0.03265 -0.03275 -1.19476 D14 -2.33214 -0.00068 0.00000 -0.07440 -0.07398 -2.40613 D15 -0.20486 -0.00047 0.00000 -0.07169 -0.07179 -0.27665 D16 1.95752 -0.00037 0.00000 -0.05964 -0.05961 1.89790 D17 3.06542 -0.00019 0.00000 0.01428 0.01442 3.07984 D18 0.85965 -0.00021 0.00000 0.02599 0.02572 0.88537 D19 -1.15387 -0.00006 0.00000 -0.00048 -0.00033 -1.15420 D20 -1.54645 0.00018 0.00000 -0.00785 -0.00780 -1.55425 D21 0.26532 -0.00011 0.00000 0.01390 0.01399 0.27931 D22 -1.94045 -0.00014 0.00000 0.02562 0.02529 -1.91516 D23 2.32922 0.00001 0.00000 -0.00086 -0.00077 2.32845 D24 1.93664 0.00025 0.00000 -0.00822 -0.00824 1.92840 D25 0.12221 -0.00025 0.00000 -0.00686 -0.00701 0.11521 D26 3.00764 0.00027 0.00000 -0.00914 -0.00934 2.99830 D27 2.92080 -0.00032 0.00000 -0.00964 -0.00974 2.91107 D28 -0.47696 0.00020 0.00000 -0.01192 -0.01207 -0.48903 D29 -0.83575 0.00013 0.00000 -0.08712 -0.08677 -0.92252 D30 -2.94332 0.00009 0.00000 -0.11259 -0.11231 -3.05562 D31 1.28488 0.00014 0.00000 -0.11592 -0.11574 1.16914 D32 -3.03413 0.00000 0.00000 -0.06173 -0.06140 -3.09553 D33 1.14149 -0.00004 0.00000 -0.08720 -0.08694 1.05454 D34 -0.91350 0.00002 0.00000 -0.09052 -0.09038 -1.00388 D35 1.00453 -0.00010 0.00000 -0.09664 -0.09679 0.90774 D36 -1.10303 -0.00014 0.00000 -0.12212 -0.12234 -1.22537 D37 3.12516 -0.00009 0.00000 -0.12544 -0.12577 2.99939 D38 -0.18816 0.00006 0.00000 -0.11599 -0.11588 -0.30404 D39 -2.29573 0.00002 0.00000 -0.14146 -0.14142 -2.43715 D40 1.93247 0.00008 0.00000 -0.14478 -0.14486 1.78762 D41 -1.55531 0.00007 0.00000 -0.06340 -0.06364 -1.61895 D42 -0.28247 0.00029 0.00000 -0.00457 -0.00471 -0.28719 D43 1.25269 0.00033 0.00000 -0.01324 -0.01302 1.23967 D44 0.48543 -0.00005 0.00000 -0.09144 -0.09142 0.39402 D45 1.75827 0.00017 0.00000 -0.03261 -0.03249 1.72578 D46 -2.98975 0.00021 0.00000 -0.04128 -0.04080 -3.03055 D47 2.72148 -0.00020 0.00000 -0.05147 -0.05089 2.67059 D48 -2.28887 0.00003 0.00000 0.00736 0.00804 -2.28083 D49 -0.75370 0.00006 0.00000 -0.00131 -0.00027 -0.75397 D50 2.68698 0.00026 0.00000 -0.01215 -0.01229 2.67469 D51 1.58104 -0.00017 0.00000 0.03994 0.03987 1.62091 D52 2.99930 0.00032 0.00000 0.01157 0.01103 3.01033 D53 0.11962 -0.00019 0.00000 0.01398 0.01352 0.13314 D54 -1.05832 0.00042 0.00000 0.03173 0.03267 -1.02565 D55 2.34519 -0.00010 0.00000 0.03414 0.03516 2.38034 D56 0.84671 0.00014 0.00000 0.02591 0.02542 0.87213 D57 -2.03297 -0.00037 0.00000 0.02832 0.02791 -2.00506 D58 0.63111 0.00011 0.00000 0.06861 0.06814 0.69925 D59 -2.24857 -0.00040 0.00000 0.07102 0.07063 -2.17794 D60 3.12301 -0.00045 0.00000 -0.09267 -0.09302 3.02999 D61 -1.12428 -0.00039 0.00000 -0.09408 -0.09414 -1.21842 D62 1.00066 -0.00039 0.00000 -0.09186 -0.09215 0.90851 D63 -0.91637 -0.00010 0.00000 -0.05583 -0.05613 -0.97250 D64 1.11953 -0.00004 0.00000 -0.05724 -0.05725 1.06228 D65 -3.03872 -0.00004 0.00000 -0.05502 -0.05526 -3.09398 D66 1.12956 0.00028 0.00000 -0.06774 -0.06771 1.06185 D67 -3.11773 0.00035 0.00000 -0.06916 -0.06883 3.09662 D68 -0.99279 0.00034 0.00000 -0.06694 -0.06684 -1.05963 D69 0.73178 0.00001 0.00000 -0.08233 -0.08250 0.64928 D70 2.76768 0.00007 0.00000 -0.08375 -0.08362 2.68405 D71 -1.39057 0.00007 0.00000 -0.08153 -0.08163 -1.47220 D72 1.36135 0.00002 0.00000 -0.04502 -0.04551 1.31583 D73 -0.71629 -0.00032 0.00000 -0.05201 -0.05202 -0.76831 D74 -2.84982 -0.00005 0.00000 -0.05674 -0.05685 -2.90667 D75 -0.84463 0.00000 0.00000 -0.04123 -0.04173 -0.88637 D76 -2.92226 -0.00034 0.00000 -0.04822 -0.04824 -2.97050 D77 1.22738 -0.00007 0.00000 -0.05295 -0.05307 1.17432 D78 -2.93291 0.00020 0.00000 -0.01772 -0.01847 -2.95138 D79 1.27264 -0.00014 0.00000 -0.02471 -0.02498 1.24767 D80 -0.86090 0.00013 0.00000 -0.02944 -0.02980 -0.89070 D81 0.41326 -0.00013 0.00000 -0.08496 -0.08432 0.32894 D82 2.28869 0.00002 0.00000 -0.03066 -0.03118 2.25751 D83 -0.04887 -0.00002 0.00000 0.11859 0.11836 0.06949 D84 2.03859 0.00014 0.00000 0.15541 0.15517 2.19376 D85 -2.17053 0.00015 0.00000 0.15818 0.15830 -2.01224 D86 -2.14397 0.00005 0.00000 0.12253 0.12255 -2.02142 D87 -0.05651 0.00020 0.00000 0.15935 0.15936 0.10285 D88 2.01755 0.00022 0.00000 0.16212 0.16249 2.18004 D89 2.05883 0.00007 0.00000 0.12471 0.12433 2.18316 D90 -2.13690 0.00023 0.00000 0.16153 0.16115 -1.97575 D91 -0.06284 0.00024 0.00000 0.16430 0.16428 0.10144 D92 2.35693 -0.00041 0.00000 -0.01479 -0.01349 2.34344 D93 1.88735 -0.00029 0.00000 -0.02059 -0.01938 1.86797 D94 0.21520 0.00050 0.00000 0.08581 0.08612 0.30132 D95 2.49959 0.00009 0.00000 0.07596 0.07654 2.57614 D96 -2.66260 0.00040 0.00000 0.04457 0.04465 -2.61796 D97 -0.37821 -0.00001 0.00000 0.03472 0.03507 -0.34314 D98 2.31662 -0.00003 0.00000 0.06270 0.06234 2.37896 D99 2.10704 0.00011 0.00000 0.07405 0.07405 2.18109 D100 2.67229 0.00042 0.00000 0.02606 0.02623 2.69851 D101 2.42924 0.00060 0.00000 0.02373 0.02369 2.45293 D102 -1.60576 -0.00038 0.00000 0.02817 0.02850 -1.57726 D103 -1.93257 -0.00025 0.00000 0.03079 0.03129 -1.90128 D104 -1.85017 -0.00024 0.00000 0.02394 0.02399 -1.82618 D105 -2.17698 -0.00010 0.00000 0.02656 0.02678 -2.15020 D106 2.24732 -0.00070 0.00000 -0.01974 -0.01906 2.22826 D107 1.81116 -0.00067 0.00000 -0.01279 -0.01162 1.79954 Item Value Threshold Converged? Maximum Force 0.002033 0.000450 NO RMS Force 0.000392 0.000300 NO Maximum Displacement 0.274502 0.001800 NO RMS Displacement 0.054994 0.001200 NO Predicted change in Energy=-1.984928D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.558308 0.993407 -1.542035 2 8 0 0.460505 5.467846 -0.906346 3 6 0 0.906408 4.364274 -0.753291 4 6 0 0.876289 2.046686 -1.081187 5 8 0 0.205237 3.224448 -1.312777 6 6 0 4.050905 3.878434 -1.268338 7 6 0 3.447462 4.378721 0.075372 8 6 0 3.514010 1.758455 -0.291530 9 6 0 4.138631 2.484049 -1.381335 10 1 0 4.640407 4.535501 -1.882058 11 1 0 4.414970 2.021336 -2.309036 12 1 0 3.455511 0.689525 -0.414864 13 1 0 3.463400 5.450878 0.126323 14 6 0 4.157849 2.157044 1.070552 15 1 0 3.587849 1.680513 1.858603 16 1 0 5.165615 1.766060 1.113045 17 6 0 4.168273 3.710824 1.254598 18 1 0 3.693180 3.991300 2.185227 19 1 0 5.191228 4.066512 1.281966 20 6 0 2.080021 3.814111 -0.176555 21 1 0 2.911567 3.836101 -1.736165 22 6 0 1.999544 2.380170 -0.107642 23 1 0 1.752696 1.945446 0.861101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.520428 0.000000 3 C 3.479373 1.200052 0.000000 4 C 1.192850 3.450765 2.340862 0.000000 5 O 2.270410 2.294163 1.450472 1.375161 0.000000 6 C 4.538340 3.943126 3.223225 3.669948 3.901133 7 C 4.735354 3.327443 2.672798 3.658818 3.710975 8 C 3.299278 4.843704 3.715253 2.768431 3.760327 9 C 3.881566 4.759965 3.791695 3.305186 4.003059 10 H 5.415310 4.392364 3.904636 4.583032 4.659794 11 H 4.064328 5.429895 4.496633 3.745733 4.490196 12 H 3.123563 5.660739 4.485114 2.989693 4.218574 13 H 5.576023 3.175542 2.914213 4.442943 4.200432 14 C 4.597429 5.342273 4.332452 3.925658 4.737378 15 H 4.605929 5.636410 4.605941 4.016094 4.887070 16 H 5.373427 6.318166 5.326798 4.826150 5.711117 17 C 5.313884 4.637278 3.885664 4.366051 4.746960 18 H 5.719028 4.710435 4.066953 4.731370 4.998985 19 H 6.235615 5.397424 4.752959 5.318165 5.683473 20 C 3.483751 2.426987 1.418687 2.321879 2.270137 21 H 3.695460 3.059231 2.294705 2.788074 2.806706 22 C 2.461252 3.541230 2.355521 1.523386 2.320495 23 H 2.847456 4.147400 3.028728 2.133265 2.959091 6 7 8 9 10 6 C 0.000000 7 C 1.555631 0.000000 8 C 2.395146 2.646666 0.000000 9 C 1.401703 2.487869 1.450626 0.000000 10 H 1.075129 2.297658 3.392718 2.170473 0.000000 11 H 2.159724 3.489805 2.225122 1.072891 2.560109 12 H 3.354408 3.721635 1.077610 2.149660 4.283476 13 H 2.182390 1.073485 3.716336 3.395739 2.501371 14 C 2.906033 2.535918 1.558418 2.473671 3.822018 15 H 3.850070 3.237275 2.152812 3.383228 4.821969 16 H 3.372786 3.294664 2.168107 2.791440 4.112942 17 C 2.531220 1.535001 2.574940 2.907576 3.277440 18 H 3.473877 2.159158 3.339465 3.897512 4.211437 19 H 2.799957 2.143376 3.258232 3.271898 3.245674 20 C 2.253999 1.500715 2.509037 2.731013 3.159861 21 H 1.232374 1.965525 2.601254 1.860009 1.870651 22 C 2.792865 2.474705 1.647407 2.491742 3.842936 23 H 3.681402 3.067642 2.113232 3.318328 4.751019 11 12 13 14 15 11 H 0.000000 12 H 2.506426 0.000000 13 H 4.312565 4.792017 0.000000 14 C 3.392070 2.203032 3.496165 0.000000 15 H 4.262570 2.483591 4.151136 1.083054 0.000000 16 H 3.512730 2.533355 4.177205 1.081788 1.747146 17 C 3.951546 3.524681 2.190352 1.564677 2.196332 18 H 4.959853 4.209356 2.534217 2.196113 2.336132 19 H 4.204832 4.158844 2.497473 2.181429 2.931949 20 C 3.635038 3.422251 2.164365 2.935730 3.311745 21 H 2.425237 3.455814 2.526041 3.500016 4.245736 22 C 3.287731 2.252223 3.409818 2.469049 2.622662 23 H 4.140438 2.470830 3.969189 2.423511 2.105466 16 17 18 19 20 16 H 0.000000 17 C 2.190168 0.000000 18 H 2.875645 1.081874 0.000000 19 H 2.306788 1.083374 1.750910 0.000000 20 C 3.921539 2.533705 2.865605 3.445373 0.000000 21 H 4.181363 3.246486 4.001540 3.789334 1.767579 22 C 3.448363 2.886126 3.274354 3.868023 1.437850 23 H 3.426903 3.017683 3.115174 4.061963 2.162355 21 22 23 21 H 0.000000 22 C 2.367194 0.000000 23 H 3.415164 1.090129 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.935993 2.288894 0.038209 2 8 0 -2.104734 -2.227238 -0.063559 3 6 0 -1.557349 -1.163950 -0.163130 4 6 0 -1.544172 1.176783 -0.142279 5 8 0 -2.334378 0.055345 -0.047302 6 6 0 1.194096 -0.681038 1.444827 7 6 0 1.101605 -1.343814 0.040490 8 6 0 1.211001 1.299950 0.098676 9 6 0 1.331382 0.713707 1.420092 10 1 0 1.464344 -1.262431 2.307873 11 1 0 1.273718 1.290527 2.322893 12 1 0 1.186212 2.376773 0.065776 13 1 0 1.059798 -2.413221 0.124097 14 6 0 2.286504 0.708715 -0.861742 15 1 0 2.086585 1.087463 -1.856523 16 1 0 3.262279 1.068770 -0.564272 17 6 0 2.255288 -0.855577 -0.846567 18 1 0 2.142999 -1.247975 -1.848498 19 1 0 3.186860 -1.233585 -0.442855 20 6 0 -0.217699 -0.721336 -0.311796 21 1 0 -0.031480 -0.551967 1.437767 22 6 0 -0.165412 0.691831 -0.571868 23 1 0 -0.001921 0.998014 -1.605263 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2837958 0.8402348 0.6285436 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 825.4876309236 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.78D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\final project\Dielsalder_react_prod_ENDO_Qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999812 0.019118 0.003340 -0.000040 Ang= 2.22 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.537445078 A.U. after 15 cycles NFock= 15 Conv=0.42D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000781598 -0.000569654 -0.001183426 2 8 -0.000878177 0.000080830 -0.000584167 3 6 0.005608469 -0.000385892 -0.000266979 4 6 -0.004746522 0.008602909 0.003503433 5 8 -0.000520679 -0.005585444 -0.000493126 6 6 0.003800764 0.000175524 0.003757399 7 6 0.008686765 -0.000304608 -0.003263097 8 6 -0.000106575 -0.000523434 -0.000274444 9 6 0.004461723 -0.001736688 0.003139584 10 1 0.000414706 -0.000120031 -0.000549763 11 1 0.000178134 -0.000237932 0.000497941 12 1 0.000643181 0.000042433 -0.002333470 13 1 -0.000020328 0.004046636 0.001275015 14 6 0.002310540 0.001663102 -0.000960509 15 1 0.000022679 -0.000053481 0.000054279 16 1 0.000423867 -0.000088974 0.000091419 17 6 0.001769683 -0.001748166 -0.000870492 18 1 -0.000907892 -0.000578538 -0.000418974 19 1 0.000021215 0.000079476 0.001427482 20 6 -0.014457773 0.007413485 -0.001741059 21 1 -0.006582166 0.000661417 -0.001055493 22 6 -0.001110553 -0.012515281 0.002046045 23 1 0.000207341 0.001682312 -0.001797600 ------------------------------------------------------------------- Cartesian Forces: Max 0.014457773 RMS 0.003505447 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006848302 RMS 0.001418610 Search for a saddle point. Step number 116 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 115 116 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01539 0.00171 0.00493 0.01088 0.01288 Eigenvalues --- 0.01405 0.01669 0.02078 0.02108 0.02270 Eigenvalues --- 0.02559 0.02843 0.03073 0.03461 0.03823 Eigenvalues --- 0.03966 0.04154 0.04250 0.04349 0.04475 Eigenvalues --- 0.04976 0.05125 0.05822 0.06249 0.06632 Eigenvalues --- 0.06874 0.07769 0.08059 0.08451 0.09931 Eigenvalues --- 0.11236 0.11825 0.12162 0.12340 0.13770 Eigenvalues --- 0.15178 0.16152 0.17360 0.19125 0.20243 Eigenvalues --- 0.22845 0.23453 0.23756 0.25184 0.25738 Eigenvalues --- 0.27117 0.27833 0.28218 0.29458 0.29556 Eigenvalues --- 0.29674 0.30091 0.30733 0.31166 0.34245 Eigenvalues --- 0.35218 0.35652 0.35803 0.36372 0.45457 Eigenvalues --- 0.57519 0.85692 0.873391000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R27 D41 D44 D47 D27 1 0.35453 0.24775 0.21559 0.18736 -0.18605 D21 D3 D22 D23 D95 1 0.17565 -0.17343 0.17240 0.16614 -0.15842 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00107 0.00134 -0.00247 -0.01539 2 R2 0.00075 0.00554 -0.00107 0.00171 3 R3 -0.02243 0.01184 0.00002 0.00493 4 R4 0.00869 -0.01794 -0.00049 0.01088 5 R5 -0.01715 -0.01579 -0.00056 0.01288 6 R6 0.00277 0.01377 0.00007 0.01405 7 R7 -0.00874 -0.01002 -0.00128 0.01669 8 R8 -0.02336 0.04209 -0.00142 0.02078 9 R9 0.00079 0.00026 0.00107 0.02108 10 R10 -0.00981 0.01462 -0.00027 0.02270 11 R11 0.00562 -0.02333 0.00100 0.02559 12 R12 -0.02755 0.01310 -0.00058 0.02843 13 R13 -0.24195 -0.04416 0.00083 0.03073 14 R14 -0.00860 -0.05281 -0.00081 0.03461 15 R15 0.01243 -0.00268 -0.00019 0.03823 16 R16 -0.04088 0.01232 -0.00015 0.03966 17 R17 -0.21998 0.06661 -0.00088 0.04154 18 R18 -0.17362 0.04292 -0.00070 0.04250 19 R19 0.00089 0.00223 -0.00040 0.04349 20 R20 -0.27543 0.01175 0.00004 0.04475 21 R21 -0.22821 -0.12576 0.00113 0.04976 22 R22 0.00158 0.00069 -0.00169 0.05125 23 R23 0.00165 -0.00068 -0.00176 0.05822 24 R24 -0.05286 0.01111 0.00246 0.06249 25 R25 0.00163 -0.00008 0.00047 0.06632 26 R26 0.00158 -0.00034 -0.00032 0.06874 27 R27 -0.04782 0.35453 0.00017 0.07769 28 R28 0.07943 -0.03100 -0.00015 0.08059 29 R29 -0.03710 0.00170 -0.00113 0.08451 30 A1 -0.01298 -0.00667 0.00016 0.09931 31 A2 -0.01110 0.00025 0.00134 0.11236 32 A3 0.02328 0.00847 0.00087 0.11825 33 A4 -0.01298 0.01463 0.00143 0.12162 34 A5 -0.00617 -0.00795 -0.00068 0.12340 35 A6 0.01837 -0.00469 -0.00320 0.13770 36 A7 0.00057 -0.00336 -0.00751 0.15178 37 A8 -0.01988 -0.02261 -0.00307 0.16152 38 A9 0.01973 -0.00889 0.00026 0.17360 39 A10 0.00088 -0.03295 0.01030 0.19125 40 A11 -0.01815 -0.02254 0.00731 0.20243 41 A12 -0.00332 0.06150 0.00171 0.22845 42 A13 0.12469 -0.01511 0.00347 0.23453 43 A14 0.10302 -0.13960 0.00361 0.23756 44 A15 -0.02646 -0.01971 -0.00464 0.25184 45 A16 0.05639 0.00393 -0.00047 0.25738 46 A17 -0.11101 -0.00389 0.00398 0.27117 47 A18 0.04728 0.04238 0.00222 0.27833 48 A19 -0.01674 0.00705 0.00279 0.28218 49 A20 0.04448 0.01940 -0.00064 0.29458 50 A21 0.13687 -0.05245 -0.00132 0.29556 51 A22 0.14984 -0.04312 0.00035 0.29674 52 A23 -0.04180 0.00646 0.00059 0.30091 53 A24 -0.04515 0.01169 0.00006 0.30733 54 A25 -0.07827 0.00408 0.00021 0.31166 55 A26 -0.09802 0.03677 0.00375 0.34245 56 A27 -0.01751 0.01723 0.00106 0.35218 57 A28 0.00831 -0.00888 0.00028 0.35652 58 A29 0.01452 0.00268 -0.00075 0.35803 59 A30 0.02014 -0.01723 -0.00058 0.36372 60 A31 0.00181 -0.00173 -0.00008 0.45457 61 A32 -0.03599 0.01811 0.00463 0.57519 62 A33 -0.00603 0.00125 -0.00037 0.85692 63 A34 0.00427 -0.01107 0.00104 0.87339 64 A35 0.01674 0.00964 0.000001000.00000 65 A36 0.01114 -0.01849 0.000001000.00000 66 A37 -0.01228 -0.01016 0.000001000.00000 67 A38 0.00556 0.02192 0.000001000.00000 68 A39 -0.00337 -0.01544 0.000001000.00000 69 A40 -0.00292 0.02218 0.000001000.00000 70 A41 0.00185 0.00135 0.000001000.00000 71 A42 0.03178 -0.06950 0.000001000.00000 72 A43 -0.07512 -0.11084 0.000001000.00000 73 A44 -0.02936 0.01362 0.000001000.00000 74 A45 -0.07993 -0.11963 0.000001000.00000 75 A46 -0.04117 0.00013 0.000001000.00000 76 A47 -0.10448 -0.09722 0.000001000.00000 77 A48 0.00443 -0.00697 0.000001000.00000 78 A49 0.03397 -0.02050 0.000001000.00000 79 A50 0.06562 0.01621 0.000001000.00000 80 A51 -0.10188 -0.05860 0.000001000.00000 81 A52 -0.01588 0.01438 0.000001000.00000 82 A53 0.05293 0.02632 0.000001000.00000 83 A54 0.00142 0.01219 0.000001000.00000 84 A55 0.02481 -0.00976 0.000001000.00000 85 A56 0.03705 0.04071 0.000001000.00000 86 A57 -0.06711 -0.03807 0.000001000.00000 87 A58 -0.03755 0.01472 0.000001000.00000 88 A59 -0.00113 0.03075 0.000001000.00000 89 D1 -0.00272 -0.06800 0.000001000.00000 90 D2 0.01001 -0.09964 0.000001000.00000 91 D3 -0.18516 -0.17343 0.000001000.00000 92 D4 0.01026 0.07879 0.000001000.00000 93 D5 0.00584 0.08576 0.000001000.00000 94 D6 -0.20075 -0.13426 0.000001000.00000 95 D7 -0.00532 0.11795 0.000001000.00000 96 D8 -0.00975 0.12492 0.000001000.00000 97 D9 -0.01477 0.07672 0.000001000.00000 98 D10 0.00199 0.03459 0.000001000.00000 99 D11 0.09147 0.00353 0.000001000.00000 100 D12 0.01210 -0.00628 0.000001000.00000 101 D13 0.07921 0.03180 0.000001000.00000 102 D14 0.07330 0.04957 0.000001000.00000 103 D15 -0.00607 0.03977 0.000001000.00000 104 D16 0.06104 0.07785 0.000001000.00000 105 D17 -0.02759 -0.02703 0.000001000.00000 106 D18 0.02210 -0.03029 0.000001000.00000 107 D19 0.08891 -0.03654 0.000001000.00000 108 D20 0.02382 -0.14273 0.000001000.00000 109 D21 -0.02953 0.17565 0.000001000.00000 110 D22 0.02017 0.17240 0.000001000.00000 111 D23 0.08698 0.16614 0.000001000.00000 112 D24 0.02189 0.05995 0.000001000.00000 113 D25 -0.03462 0.01416 0.000001000.00000 114 D26 -0.01114 0.05936 0.000001000.00000 115 D27 -0.02865 -0.18605 0.000001000.00000 116 D28 -0.00517 -0.14085 0.000001000.00000 117 D29 -0.03112 0.04377 0.000001000.00000 118 D30 -0.02620 0.08185 0.000001000.00000 119 D31 -0.02465 0.07312 0.000001000.00000 120 D32 0.01461 0.04069 0.000001000.00000 121 D33 0.01953 0.07877 0.000001000.00000 122 D34 0.02107 0.07004 0.000001000.00000 123 D35 0.06148 0.05698 0.000001000.00000 124 D36 0.06640 0.09506 0.000001000.00000 125 D37 0.06794 0.08633 0.000001000.00000 126 D38 0.09594 -0.14339 0.000001000.00000 127 D39 0.10087 -0.10531 0.000001000.00000 128 D40 0.10241 -0.11404 0.000001000.00000 129 D41 0.13229 0.24775 0.000001000.00000 130 D42 -0.07530 0.00142 0.000001000.00000 131 D43 -0.06209 -0.01753 0.000001000.00000 132 D44 0.19371 0.21559 0.000001000.00000 133 D45 -0.01388 -0.03075 0.000001000.00000 134 D46 -0.00068 -0.04970 0.000001000.00000 135 D47 0.10468 0.18736 0.000001000.00000 136 D48 -0.10290 -0.05897 0.000001000.00000 137 D49 -0.08970 -0.07792 0.000001000.00000 138 D50 -0.05844 -0.08570 0.000001000.00000 139 D51 -0.14941 0.11101 0.000001000.00000 140 D52 0.02440 -0.00462 0.000001000.00000 141 D53 0.00157 -0.04899 0.000001000.00000 142 D54 -0.00813 0.02838 0.000001000.00000 143 D55 -0.03096 -0.01599 0.000001000.00000 144 D56 -0.01058 0.01563 0.000001000.00000 145 D57 -0.03341 -0.02874 0.000001000.00000 146 D58 -0.02877 0.08369 0.000001000.00000 147 D59 -0.05160 0.03933 0.000001000.00000 148 D60 0.00516 -0.02441 0.000001000.00000 149 D61 0.01000 -0.03328 0.000001000.00000 150 D62 0.00890 -0.01066 0.000001000.00000 151 D63 -0.01485 0.00731 0.000001000.00000 152 D64 -0.01001 -0.00156 0.000001000.00000 153 D65 -0.01112 0.02105 0.000001000.00000 154 D66 -0.12728 0.02574 0.000001000.00000 155 D67 -0.12244 0.01686 0.000001000.00000 156 D68 -0.12355 0.03948 0.000001000.00000 157 D69 -0.12705 0.00506 0.000001000.00000 158 D70 -0.12221 -0.00381 0.000001000.00000 159 D71 -0.12332 0.01881 0.000001000.00000 160 D72 -0.05324 -0.07671 0.000001000.00000 161 D73 0.04224 -0.06455 0.000001000.00000 162 D74 -0.01790 -0.08044 0.000001000.00000 163 D75 -0.09484 -0.05797 0.000001000.00000 164 D76 0.00065 -0.04581 0.000001000.00000 165 D77 -0.05949 -0.06170 0.000001000.00000 166 D78 0.01095 -0.07216 0.000001000.00000 167 D79 0.10643 -0.06000 0.000001000.00000 168 D80 0.04629 -0.07589 0.000001000.00000 169 D81 0.01401 -0.12474 0.000001000.00000 170 D82 0.00886 -0.06689 0.000001000.00000 171 D83 0.01688 -0.02931 0.000001000.00000 172 D84 0.00671 -0.06462 0.000001000.00000 173 D85 0.00507 -0.05847 0.000001000.00000 174 D86 0.01242 -0.01224 0.000001000.00000 175 D87 0.00224 -0.04755 0.000001000.00000 176 D88 0.00060 -0.04141 0.000001000.00000 177 D89 0.00648 -0.01293 0.000001000.00000 178 D90 -0.00370 -0.04824 0.000001000.00000 179 D91 -0.00534 -0.04209 0.000001000.00000 180 D92 0.08379 -0.00093 0.000001000.00000 181 D93 0.09479 -0.01445 0.000001000.00000 182 D94 0.00496 -0.10392 0.000001000.00000 183 D95 -0.12782 -0.15842 0.000001000.00000 184 D96 0.14693 0.11792 0.000001000.00000 185 D97 0.01415 0.06342 0.000001000.00000 186 D98 -0.13767 -0.13014 0.000001000.00000 187 D99 -0.14737 -0.11469 0.000001000.00000 188 D100 0.09116 0.01828 0.000001000.00000 189 D101 0.11175 0.01013 0.000001000.00000 190 D102 -0.00468 -0.04005 0.000001000.00000 191 D103 -0.01411 -0.02192 0.000001000.00000 192 D104 0.01530 -0.04131 0.000001000.00000 193 D105 0.00587 -0.02318 0.000001000.00000 194 D106 -0.07940 -0.06052 0.000001000.00000 195 D107 -0.10539 -0.03868 0.000001000.00000 RFO step: Lambda0=3.878668674D-04 Lambda=-2.62791460D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02351405 RMS(Int)= 0.00042940 Iteration 2 RMS(Cart)= 0.00048273 RMS(Int)= 0.00018353 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00018353 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25416 0.00075 0.00000 0.00347 0.00347 2.25763 R2 2.26777 0.00048 0.00000 0.00136 0.00136 2.26913 R3 2.74099 0.00261 0.00000 0.01220 0.01237 2.75337 R4 2.68093 -0.00283 0.00000 -0.01282 -0.01299 2.66794 R5 2.59868 -0.00363 0.00000 -0.02516 -0.02490 2.57378 R6 2.87878 -0.00030 0.00000 0.00507 0.00508 2.88386 R7 2.93972 -0.00013 0.00000 -0.01235 -0.01236 2.92736 R8 2.64884 0.00205 0.00000 0.00608 0.00612 2.65495 R9 2.03170 0.00047 0.00000 0.00142 0.00142 2.03312 R10 2.02859 0.00301 0.00000 0.01020 0.01043 2.03902 R11 2.90073 0.00170 0.00000 0.00687 0.00691 2.90764 R12 2.83594 0.00685 0.00000 0.03702 0.03728 2.87323 R13 3.71430 0.00157 0.00000 0.00229 0.00189 3.71619 R14 2.74129 -0.00113 0.00000 -0.00899 -0.00896 2.73232 R15 2.03639 0.00040 0.00000 -0.00210 -0.00207 2.03432 R16 2.94498 0.00043 0.00000 0.00224 0.00216 2.94715 R17 3.11315 0.00441 0.00000 0.01742 0.01743 3.13058 R18 3.99343 0.00058 0.00000 0.00977 0.00979 4.00322 R19 2.02747 -0.00028 0.00000 -0.00004 -0.00004 2.02743 R20 4.66919 0.00050 0.00000 0.02757 0.02753 4.69672 R21 4.77353 0.00221 0.00000 0.01822 0.01804 4.79156 R22 2.04668 0.00005 0.00000 0.00048 0.00048 2.04716 R23 2.04428 0.00043 0.00000 0.00117 0.00117 2.04545 R24 2.95681 -0.00028 0.00000 -0.00522 -0.00528 2.95153 R25 2.04444 -0.00011 0.00000 0.00022 0.00022 2.04467 R26 2.04728 0.00008 0.00000 -0.00041 -0.00041 2.04687 R27 3.34024 -0.00095 0.00000 0.05477 0.05519 3.39543 R28 2.71714 0.00594 0.00000 0.02170 0.02140 2.73855 R29 2.06005 -0.00260 0.00000 -0.00933 -0.00931 2.05074 A1 2.08729 -0.00091 0.00000 -0.00978 -0.00955 2.07774 A2 2.36864 0.00123 0.00000 0.00760 0.00783 2.37647 A3 1.82551 -0.00029 0.00000 0.00308 0.00250 1.82801 A4 2.16651 -0.00081 0.00000 0.00126 0.00134 2.16785 A5 2.26107 -0.00141 0.00000 -0.01762 -0.01755 2.24353 A6 1.85454 0.00226 0.00000 0.01728 0.01693 1.87147 A7 1.95215 0.00011 0.00000 -0.00268 -0.00289 1.94926 A8 1.99745 0.00067 0.00000 -0.00083 -0.00099 1.99646 A9 2.10507 0.00027 0.00000 0.00412 0.00406 2.10914 A10 2.12660 -0.00072 0.00000 -0.00994 -0.00993 2.11668 A11 1.93525 0.00071 0.00000 0.00933 0.00937 1.94462 A12 1.91929 -0.00361 0.00000 0.00280 0.00280 1.92209 A13 1.65837 0.00271 0.00000 0.01602 0.01608 1.67445 A14 0.67753 0.00474 0.00000 0.00325 0.00331 0.68084 A15 1.97267 0.00113 0.00000 -0.00628 -0.00640 1.96626 A16 1.97932 -0.00160 0.00000 0.00056 0.00030 1.97962 A17 1.97484 0.00067 0.00000 -0.01790 -0.01797 1.95687 A18 2.36878 0.00025 0.00000 0.00375 0.00379 2.37257 A19 2.01923 -0.00056 0.00000 -0.01147 -0.01151 2.00772 A20 1.92922 -0.00266 0.00000 -0.01837 -0.01831 1.91090 A21 1.86600 0.00233 0.00000 0.01602 0.01597 1.88197 A22 2.38094 0.00141 0.00000 0.00891 0.00879 2.38973 A23 1.95645 0.00164 0.00000 0.01357 0.01348 1.96993 A24 1.91476 -0.00103 0.00000 -0.00008 -0.00002 1.91474 A25 1.75759 0.00048 0.00000 0.00298 0.00298 1.76057 A26 1.41516 0.00122 0.00000 0.00362 0.00365 1.41880 A27 1.99333 0.00038 0.00000 0.00577 0.00568 1.99901 A28 2.11163 -0.00011 0.00000 -0.00135 -0.00133 2.11030 A29 2.14692 -0.00039 0.00000 -0.00307 -0.00304 2.14389 A30 1.88177 -0.00022 0.00000 -0.00179 -0.00173 1.88005 A31 1.90367 0.00002 0.00000 0.00131 0.00146 1.90513 A32 1.93857 0.00045 0.00000 0.00015 -0.00022 1.93835 A33 1.87829 0.00006 0.00000 -0.00047 -0.00053 1.87777 A34 1.93354 -0.00006 0.00000 -0.00129 -0.00113 1.93241 A35 1.92632 -0.00025 0.00000 0.00202 0.00207 1.92839 A36 1.91621 0.00091 0.00000 0.00612 0.00578 1.92200 A37 1.91964 -0.00079 0.00000 -0.01424 -0.01412 1.90552 A38 1.89647 0.00060 0.00000 0.01242 0.01238 1.90885 A39 1.93446 -0.00018 0.00000 -0.00841 -0.00836 1.92610 A40 1.91271 -0.00064 0.00000 0.00508 0.00503 1.91774 A41 1.88368 0.00009 0.00000 -0.00059 -0.00056 1.88312 A42 2.31330 0.00184 0.00000 -0.00936 -0.01013 2.30316 A43 1.59645 0.00005 0.00000 -0.02945 -0.02936 1.56709 A44 1.93898 0.00069 0.00000 0.00989 0.00933 1.94831 A45 1.28156 -0.00051 0.00000 -0.02201 -0.02195 1.25961 A46 2.00221 -0.00273 0.00000 -0.01331 -0.01339 1.98882 A47 3.53544 0.00074 0.00000 -0.01956 -0.02003 3.51540 A48 1.66772 -0.00010 0.00000 -0.00514 -0.00556 1.66217 A49 0.82096 0.00198 0.00000 0.00632 0.00622 0.82719 A50 1.00055 0.00150 0.00000 0.00552 0.00542 1.00597 A51 2.12221 0.00205 0.00000 0.01084 0.01090 2.13311 A52 1.80180 -0.00245 0.00000 -0.01177 -0.01193 1.78987 A53 1.88983 0.00036 0.00000 0.00118 0.00120 1.89103 A54 1.89606 0.00043 0.00000 0.00096 0.00102 1.89708 A55 1.72831 -0.00098 0.00000 0.00046 0.00044 1.72875 A56 3.69163 -0.00209 0.00000 -0.01058 -0.01073 3.68089 A57 4.10863 0.00006 0.00000 0.00656 0.00658 4.11521 A58 0.87871 0.00172 0.00000 0.00371 0.00371 0.88242 A59 1.14586 0.00118 0.00000 -0.00511 -0.00509 1.14077 D1 3.10687 -0.00002 0.00000 -0.02424 -0.02431 3.08256 D2 0.01909 -0.00054 0.00000 -0.03834 -0.03835 -0.01926 D3 -0.41876 -0.00085 0.00000 -0.02094 -0.02073 -0.43949 D4 -1.61732 0.00043 0.00000 0.03543 0.03509 -1.58223 D5 2.99814 0.00053 0.00000 0.04057 0.04065 3.03879 D6 2.65580 -0.00032 0.00000 -0.00427 -0.00392 2.65189 D7 1.45725 0.00095 0.00000 0.05210 0.05191 1.50915 D8 -0.21048 0.00105 0.00000 0.05724 0.05746 -0.15301 D9 -3.02360 0.00139 0.00000 0.02698 0.02696 -2.99664 D10 0.16357 0.00035 0.00000 0.00778 0.00744 0.17101 D11 0.78439 -0.00018 0.00000 0.00918 0.00925 0.79365 D12 2.91387 -0.00038 0.00000 0.00739 0.00735 2.92122 D13 -1.19476 -0.00045 0.00000 0.00082 0.00077 -1.19400 D14 -2.40613 0.00096 0.00000 0.03056 0.03062 -2.37550 D15 -0.27665 0.00076 0.00000 0.02876 0.02872 -0.24793 D16 1.89790 0.00070 0.00000 0.02220 0.02214 1.92004 D17 3.07984 0.00070 0.00000 -0.01159 -0.01164 3.06820 D18 0.88537 0.00137 0.00000 -0.01226 -0.01223 0.87314 D19 -1.15420 0.00043 0.00000 -0.00059 -0.00055 -1.15475 D20 -1.55425 -0.00018 0.00000 -0.01201 -0.01203 -1.56628 D21 0.27931 0.00017 0.00000 0.01072 0.01071 0.29002 D22 -1.91516 0.00083 0.00000 0.01005 0.01011 -1.90504 D23 2.32845 -0.00011 0.00000 0.02172 0.02180 2.35025 D24 1.92840 -0.00071 0.00000 0.01030 0.01032 1.93872 D25 0.11521 -0.00038 0.00000 0.00692 0.00690 0.12211 D26 2.99830 -0.00093 0.00000 0.01198 0.01189 3.01018 D27 2.91107 0.00038 0.00000 -0.01262 -0.01251 2.89856 D28 -0.48903 -0.00017 0.00000 -0.00756 -0.00752 -0.49655 D29 -0.92252 -0.00115 0.00000 0.03067 0.03065 -0.89187 D30 -3.05562 -0.00102 0.00000 0.04648 0.04646 -3.00916 D31 1.16914 -0.00102 0.00000 0.04806 0.04806 1.21720 D32 -3.09553 -0.00015 0.00000 0.02090 0.02092 -3.07461 D33 1.05454 -0.00001 0.00000 0.03672 0.03674 1.09128 D34 -1.00388 -0.00002 0.00000 0.03829 0.03834 -0.96554 D35 0.90774 0.00046 0.00000 0.04252 0.04243 0.95017 D36 -1.22537 0.00060 0.00000 0.05834 0.05825 -1.16712 D37 2.99939 0.00059 0.00000 0.05991 0.05984 3.05923 D38 -0.30404 0.00192 0.00000 0.03649 0.03655 -0.26749 D39 -2.43715 0.00206 0.00000 0.05230 0.05237 -2.38478 D40 1.78762 0.00205 0.00000 0.05388 0.05396 1.84158 D41 -1.61895 -0.00099 0.00000 0.05388 0.05335 -1.56560 D42 -0.28719 -0.00242 0.00000 -0.00645 -0.00650 -0.29368 D43 1.23967 -0.00197 0.00000 -0.00654 -0.00639 1.23328 D44 0.39402 0.00074 0.00000 0.07294 0.07257 0.46658 D45 1.72578 -0.00069 0.00000 0.01261 0.01272 1.73850 D46 -3.03055 -0.00024 0.00000 0.01252 0.01283 -3.01772 D47 2.67059 0.00149 0.00000 0.04775 0.04743 2.71803 D48 -2.28083 0.00007 0.00000 -0.01258 -0.01241 -2.29324 D49 -0.75397 0.00052 0.00000 -0.01267 -0.01230 -0.76627 D50 2.67469 -0.00103 0.00000 -0.00826 -0.00820 2.66649 D51 1.62091 -0.00057 0.00000 -0.01376 -0.01373 1.60718 D52 3.01033 -0.00053 0.00000 -0.00726 -0.00751 3.00282 D53 0.13314 -0.00002 0.00000 -0.01276 -0.01292 0.12022 D54 -1.02565 -0.00114 0.00000 -0.01496 -0.01487 -1.04053 D55 2.38034 -0.00063 0.00000 -0.02046 -0.02028 2.36006 D56 0.87213 -0.00061 0.00000 -0.01175 -0.01190 0.86023 D57 -2.00506 -0.00011 0.00000 -0.01725 -0.01731 -2.02237 D58 0.69925 -0.00148 0.00000 -0.02513 -0.02522 0.67403 D59 -2.17794 -0.00097 0.00000 -0.03063 -0.03063 -2.20857 D60 3.02999 0.00128 0.00000 0.02978 0.02970 3.05969 D61 -1.21842 0.00124 0.00000 0.02894 0.02891 -1.18951 D62 0.90851 0.00123 0.00000 0.03244 0.03234 0.94085 D63 -0.97250 -0.00037 0.00000 0.00975 0.00963 -0.96287 D64 1.06228 -0.00042 0.00000 0.00892 0.00884 1.07111 D65 -3.09398 -0.00043 0.00000 0.01241 0.01227 -3.08171 D66 1.06185 -0.00061 0.00000 0.01692 0.01696 1.07881 D67 3.09662 -0.00066 0.00000 0.01608 0.01617 3.11279 D68 -1.05963 -0.00067 0.00000 0.01958 0.01960 -1.04003 D69 0.64928 -0.00026 0.00000 0.02183 0.02183 0.67110 D70 2.68405 -0.00030 0.00000 0.02099 0.02104 2.70509 D71 -1.47220 -0.00032 0.00000 0.02449 0.02447 -1.44773 D72 1.31583 0.00040 0.00000 0.01039 0.01017 1.32600 D73 -0.76831 0.00191 0.00000 0.01787 0.01781 -0.75050 D74 -2.90667 0.00113 0.00000 0.01777 0.01769 -2.88898 D75 -0.88637 0.00020 0.00000 0.01399 0.01379 -0.87258 D76 -2.97050 0.00170 0.00000 0.02147 0.02142 -2.94908 D77 1.17432 0.00092 0.00000 0.02137 0.02130 1.19562 D78 -2.95138 -0.00150 0.00000 -0.00293 -0.00310 -2.95448 D79 1.24767 0.00000 0.00000 0.00455 0.00453 1.25220 D80 -0.89070 -0.00077 0.00000 0.00445 0.00441 -0.88628 D81 0.32894 0.00187 0.00000 0.02688 0.02688 0.35582 D82 2.25751 -0.00042 0.00000 0.00577 0.00572 2.26323 D83 0.06949 0.00034 0.00000 -0.04244 -0.04251 0.02698 D84 2.19376 -0.00015 0.00000 -0.06177 -0.06182 2.13194 D85 -2.01224 -0.00056 0.00000 -0.06449 -0.06451 -2.07675 D86 -2.02142 0.00036 0.00000 -0.03943 -0.03945 -2.06087 D87 0.10285 -0.00013 0.00000 -0.05876 -0.05876 0.04409 D88 2.18004 -0.00054 0.00000 -0.06148 -0.06145 2.11858 D89 2.18316 0.00049 0.00000 -0.03932 -0.03941 2.14376 D90 -1.97575 0.00000 0.00000 -0.05866 -0.05871 -2.03447 D91 0.10144 -0.00041 0.00000 -0.06138 -0.06141 0.04003 D92 2.34344 0.00209 0.00000 0.00705 0.00776 2.35119 D93 1.86797 0.00165 0.00000 0.00938 0.00996 1.87794 D94 0.30132 -0.00125 0.00000 -0.05577 -0.05577 0.24555 D95 2.57614 -0.00009 0.00000 -0.04962 -0.04962 2.52651 D96 -2.61796 -0.00082 0.00000 -0.00599 -0.00594 -2.62390 D97 -0.34314 0.00035 0.00000 0.00016 0.00021 -0.34293 D98 2.37896 0.00000 0.00000 -0.03948 -0.04005 2.33891 D99 2.18109 -0.00061 0.00000 -0.04434 -0.04483 2.13626 D100 2.69851 0.00005 0.00000 -0.01203 -0.01199 2.68652 D101 2.45293 -0.00027 0.00000 -0.01155 -0.01159 2.44134 D102 -1.57726 0.00234 0.00000 -0.00621 -0.00612 -1.58338 D103 -1.90128 0.00198 0.00000 -0.00720 -0.00707 -1.90835 D104 -1.82618 0.00200 0.00000 -0.00475 -0.00476 -1.83094 D105 -2.15020 0.00164 0.00000 -0.00574 -0.00571 -2.15591 D106 2.22826 0.00198 0.00000 0.01323 0.01333 2.24159 D107 1.79954 0.00184 0.00000 0.01124 0.01146 1.81100 Item Value Threshold Converged? Maximum Force 0.006848 0.000450 NO RMS Force 0.001419 0.000300 NO Maximum Displacement 0.141829 0.001800 NO RMS Displacement 0.023436 0.001200 NO Predicted change in Energy=-1.233324D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.524070 0.990491 -1.493726 2 8 0 0.481337 5.470364 -0.981399 3 6 0 0.913076 4.368307 -0.779088 4 6 0 0.843553 2.051470 -1.047042 5 8 0 0.185623 3.217348 -1.297755 6 6 0 4.055942 3.884594 -1.265737 7 6 0 3.453168 4.383141 0.071347 8 6 0 3.512646 1.757938 -0.299483 9 6 0 4.143056 2.486811 -1.377400 10 1 0 4.664486 4.532378 -1.872014 11 1 0 4.431116 2.024640 -2.301776 12 1 0 3.456181 0.692391 -0.441975 13 1 0 3.475750 5.459936 0.136539 14 6 0 4.177103 2.153946 1.054737 15 1 0 3.630709 1.657653 1.847649 16 1 0 5.192996 1.780880 1.074419 17 6 0 4.159403 3.702587 1.256902 18 1 0 3.641830 3.956770 2.172444 19 1 0 5.173416 4.075657 1.333234 20 6 0 2.060324 3.820982 -0.164695 21 1 0 2.914808 3.855366 -1.744922 22 6 0 1.989360 2.375346 -0.092514 23 1 0 1.759914 1.942642 0.875882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.509276 0.000000 3 C 3.474431 1.200773 0.000000 4 C 1.194685 3.438654 2.333317 0.000000 5 O 2.260939 2.294255 1.457020 1.361984 0.000000 6 C 4.571862 3.920881 3.216895 3.705080 3.927544 7 C 4.747541 3.334982 2.678718 3.673905 3.729660 8 C 3.308592 4.841069 3.715079 2.787305 3.767692 9 C 3.917852 4.739893 3.785601 3.344455 4.025084 10 H 5.461787 4.378555 3.910817 4.629797 4.703115 11 H 4.121579 5.405290 4.493101 3.800748 4.522700 12 H 3.129269 5.654176 4.482566 3.006498 4.219517 13 H 5.598760 3.196310 2.932120 4.466203 4.232178 14 C 4.603579 5.366857 4.349733 3.942149 4.753625 15 H 4.610976 5.697264 4.651121 4.037644 4.918824 16 H 5.386924 6.327591 5.333666 4.846801 5.724022 17 C 5.304439 4.654374 3.889355 4.362249 4.748964 18 H 5.653321 4.714488 4.040669 4.671789 4.953220 19 H 6.255107 5.414640 4.764246 5.339547 5.704109 20 C 3.483975 2.425008 1.411815 2.321690 2.272158 21 H 3.739817 3.018768 2.280981 2.833933 2.838216 22 C 2.455259 3.555754 2.366784 1.526072 2.327024 23 H 2.837067 4.186773 3.056127 2.132885 2.971189 6 7 8 9 10 6 C 0.000000 7 C 1.549090 0.000000 8 C 2.398225 2.651933 0.000000 9 C 1.404939 2.484126 1.445884 0.000000 10 H 1.075882 2.294824 3.390739 2.168151 0.000000 11 H 2.161842 3.485775 2.218985 1.072871 2.554977 12 H 3.350889 3.726278 1.076514 2.136998 4.272063 13 H 2.187397 1.079002 3.727770 3.402467 2.511522 14 C 2.897313 2.541741 1.559563 2.455046 3.802677 15 H 3.851398 3.258076 2.152713 3.369117 4.813381 16 H 3.345869 3.287084 2.170647 2.759009 4.065899 17 C 2.531312 1.538656 2.573381 2.901366 3.276245 18 H 3.463782 2.152206 3.310887 3.874713 4.211269 19 H 2.835472 2.155494 3.285687 3.306600 3.277380 20 C 2.280094 1.520445 2.526571 2.754712 3.194164 21 H 1.238006 1.966523 2.616469 1.875262 1.880392 22 C 2.815145 2.490146 1.656632 2.510331 3.869846 23 H 3.691809 3.077405 2.118412 3.324570 4.763844 11 12 13 14 15 11 H 0.000000 12 H 2.486814 0.000000 13 H 4.319648 4.802557 0.000000 14 C 3.368594 2.212695 3.502078 0.000000 15 H 4.241823 2.490898 4.172441 1.083311 0.000000 16 H 3.469665 2.549664 4.167014 1.082407 1.747516 17 C 3.943796 3.527320 2.193370 1.561881 2.193229 18 H 4.937078 4.186385 2.536138 2.187683 2.321972 19 H 4.239218 4.188884 2.496072 2.182469 2.913985 20 C 3.662596 3.437061 2.186399 2.957495 3.345987 21 H 2.441482 3.463404 2.535586 3.510884 4.271887 22 C 3.311496 2.259652 3.431693 2.480205 2.640708 23 H 4.152054 2.485397 3.982722 2.432990 2.127304 16 17 18 19 20 16 H 0.000000 17 C 2.189651 0.000000 18 H 2.888992 1.081992 0.000000 19 H 2.309409 1.083157 1.750475 0.000000 20 C 3.938408 2.537930 2.825211 3.464100 0.000000 21 H 4.176400 3.253199 3.985548 3.824249 1.796786 22 C 3.460983 2.879510 3.218942 3.880982 1.449176 23 H 3.442621 3.000022 3.046209 4.051039 2.168227 21 22 23 21 H 0.000000 22 C 2.403615 0.000000 23 H 3.443966 1.085204 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.946470 2.284737 0.054424 2 8 0 -2.108922 -2.220598 -0.041117 3 6 0 -1.557288 -1.160992 -0.162740 4 6 0 -1.559273 1.172255 -0.144911 5 8 0 -2.342822 0.061641 -0.057808 6 6 0 1.208464 -0.728198 1.422101 7 6 0 1.109561 -1.348095 0.005899 8 6 0 1.210560 1.298521 0.139959 9 6 0 1.345328 0.669998 1.435094 10 1 0 1.502996 -1.326136 2.266639 11 1 0 1.302687 1.219422 2.355619 12 1 0 1.179837 2.374466 0.156749 13 1 0 1.079527 -2.425828 0.048735 14 6 0 2.299265 0.738285 -0.826010 15 1 0 2.120758 1.163647 -1.806197 16 1 0 3.273800 1.074506 -0.496097 17 6 0 2.249659 -0.821757 -0.883262 18 1 0 2.090881 -1.156240 -1.899932 19 1 0 3.191386 -1.232999 -0.540830 20 6 0 -0.229030 -0.719716 -0.347749 21 1 0 -0.023952 -0.611283 1.433999 22 6 0 -0.167325 0.711312 -0.567888 23 1 0 0.008275 1.044523 -1.585633 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2853236 0.8347935 0.6259250 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.1900074162 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.85D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\final project\Dielsalder_react_prod_ENDO_Qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999959 -0.009010 -0.001297 -0.000316 Ang= -1.04 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.538615250 A.U. after 14 cycles NFock= 14 Conv=0.45D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000136818 -0.000579967 -0.000192047 2 8 0.000096808 0.000062022 -0.000161707 3 6 -0.000038890 0.001259423 0.000017551 4 6 0.000611245 -0.002053527 0.000277277 5 8 -0.000156220 0.000578479 -0.000116559 6 6 -0.000876727 -0.000129506 0.000373537 7 6 0.000091302 0.000080487 -0.000119224 8 6 -0.001002048 -0.000268609 -0.000175651 9 6 -0.000009556 0.001306181 -0.000249689 10 1 -0.000125363 -0.000070163 -0.000191708 11 1 0.000578135 -0.000085461 0.000245587 12 1 0.000388404 -0.000993152 -0.000532167 13 1 -0.000284534 -0.000211702 0.000267272 14 6 0.000640463 -0.000287275 -0.000055934 15 1 0.000205406 0.000012942 0.000106354 16 1 -0.000100758 -0.000090893 -0.000181657 17 6 -0.000518036 -0.000173583 0.000157156 18 1 -0.000231899 -0.000085211 -0.000193038 19 1 -0.000009884 0.000121617 0.000316363 20 6 0.001920526 0.001657030 0.000848416 21 1 0.000002783 -0.000887611 -0.000722736 22 6 -0.001231183 0.000360948 -0.000698206 23 1 0.000186844 0.000477529 0.000980811 ------------------------------------------------------------------- Cartesian Forces: Max 0.002053527 RMS 0.000612976 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001271582 RMS 0.000254119 Search for a saddle point. Step number 117 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 110 111 115 116 117 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01612 0.00025 0.00480 0.01054 0.01251 Eigenvalues --- 0.01381 0.01648 0.02069 0.02115 0.02276 Eigenvalues --- 0.02546 0.02849 0.03090 0.03458 0.03814 Eigenvalues --- 0.03963 0.04167 0.04248 0.04348 0.04474 Eigenvalues --- 0.05017 0.05128 0.05837 0.06255 0.06608 Eigenvalues --- 0.06862 0.07770 0.08059 0.08459 0.09937 Eigenvalues --- 0.11159 0.11788 0.12160 0.12341 0.13822 Eigenvalues --- 0.15303 0.16153 0.17375 0.19264 0.20203 Eigenvalues --- 0.22844 0.23466 0.23746 0.25179 0.25742 Eigenvalues --- 0.27106 0.27863 0.28223 0.29448 0.29576 Eigenvalues --- 0.29675 0.30090 0.30734 0.31166 0.34268 Eigenvalues --- 0.35231 0.35652 0.35803 0.36387 0.45596 Eigenvalues --- 0.57554 0.85695 0.873471000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R27 D41 D44 D47 D27 1 0.37093 0.24415 0.21440 0.18331 -0.17796 D21 D22 D23 D3 D95 1 0.17672 0.17042 0.16371 -0.16337 -0.16160 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00103 0.00228 0.00025 -0.01612 2 R2 0.00075 0.00583 -0.00109 0.00025 3 R3 -0.02391 0.01828 0.00019 0.00480 4 R4 0.01016 -0.01792 0.00002 0.01054 5 R5 -0.01724 -0.00717 -0.00042 0.01251 6 R6 0.00265 0.01020 0.00013 0.01381 7 R7 -0.00878 -0.01423 -0.00019 0.01648 8 R8 -0.02378 0.04038 -0.00019 0.02069 9 R9 0.00078 0.00023 0.00001 0.02115 10 R10 -0.00823 0.01235 -0.00015 0.02276 11 R11 0.00513 -0.02049 0.00021 0.02546 12 R12 -0.02715 0.00001 0.00014 0.02849 13 R13 -0.24313 -0.02661 -0.00028 0.03090 14 R14 -0.00834 -0.04532 -0.00015 0.03458 15 R15 0.01182 0.00199 -0.00008 0.03814 16 R16 -0.04103 0.01357 -0.00024 0.03963 17 R17 -0.22010 0.05225 0.00036 0.04167 18 R18 -0.17569 0.04275 -0.00011 0.04248 19 R19 0.00092 0.00207 -0.00005 0.04348 20 R20 -0.27680 0.03022 0.00007 0.04474 21 R21 -0.23236 -0.10003 -0.00067 0.05017 22 R22 0.00163 0.00055 0.00010 0.05128 23 R23 0.00169 -0.00130 0.00034 0.05837 24 R24 -0.05315 0.01114 -0.00004 0.06255 25 R25 0.00169 -0.00060 -0.00025 0.06608 26 R26 0.00165 -0.00001 0.00065 0.06862 27 R27 -0.05028 0.37093 0.00012 0.07770 28 R28 0.07921 -0.02554 0.00004 0.08059 29 R29 -0.03861 0.00368 0.00028 0.08459 30 A1 -0.01368 -0.00662 -0.00067 0.09937 31 A2 -0.01225 0.00265 -0.00001 0.11159 32 A3 0.02533 0.00540 -0.00018 0.11788 33 A4 -0.01313 0.01649 0.00000 0.12160 34 A5 -0.00597 -0.00381 0.00001 0.12341 35 A6 0.01865 -0.01140 0.00062 0.13822 36 A7 -0.00011 -0.00189 0.00062 0.15303 37 A8 -0.02057 -0.02431 -0.00056 0.16153 38 A9 0.02079 -0.00591 0.00033 0.17375 39 A10 0.00084 -0.03714 -0.00062 0.19264 40 A11 -0.01921 -0.02051 -0.00015 0.20203 41 A12 -0.00205 0.06090 -0.00019 0.22844 42 A13 0.12358 -0.01166 -0.00027 0.23466 43 A14 0.10426 -0.14161 -0.00036 0.23746 44 A15 -0.02650 -0.01856 0.00016 0.25179 45 A16 0.05439 -0.00043 -0.00023 0.25742 46 A17 -0.11093 -0.00539 -0.00016 0.27106 47 A18 0.04959 0.03608 -0.00099 0.27863 48 A19 -0.01720 0.00405 -0.00016 0.28223 49 A20 0.04570 0.01035 0.00015 0.29448 50 A21 0.13576 -0.05018 0.00053 0.29576 51 A22 0.14868 -0.04121 -0.00015 0.29675 52 A23 -0.04189 0.00350 0.00010 0.30090 53 A24 -0.04407 0.01963 -0.00005 0.30734 54 A25 -0.07749 0.01066 -0.00012 0.31166 55 A26 -0.09646 0.04176 -0.00051 0.34268 56 A27 -0.01770 0.01789 -0.00013 0.35231 57 A28 0.00831 -0.00662 0.00000 0.35652 58 A29 0.01463 0.00298 0.00012 0.35803 59 A30 0.02030 -0.01623 0.00003 0.36387 60 A31 0.00195 -0.00221 -0.00194 0.45596 61 A32 -0.03643 0.01471 0.00084 0.57554 62 A33 -0.00609 0.00121 0.00044 0.85695 63 A34 0.00429 -0.01292 0.00085 0.87347 64 A35 0.01695 0.01435 0.000001000.00000 65 A36 0.01124 -0.01720 0.000001000.00000 66 A37 -0.01196 -0.01407 0.000001000.00000 67 A38 0.00504 0.02388 0.000001000.00000 68 A39 -0.00291 -0.01560 0.000001000.00000 69 A40 -0.00359 0.02151 0.000001000.00000 70 A41 0.00198 0.00209 0.000001000.00000 71 A42 0.02563 -0.07585 0.000001000.00000 72 A43 -0.07402 -0.11087 0.000001000.00000 73 A44 -0.03179 0.00869 0.000001000.00000 74 A45 -0.07830 -0.11112 0.000001000.00000 75 A46 -0.04055 -0.00079 0.000001000.00000 76 A47 -0.10582 -0.10218 0.000001000.00000 77 A48 0.00587 -0.02087 0.000001000.00000 78 A49 0.03348 -0.03107 0.000001000.00000 79 A50 0.06542 0.00192 0.000001000.00000 80 A51 -0.10084 -0.06434 0.000001000.00000 81 A52 -0.01446 0.01940 0.000001000.00000 82 A53 0.05098 0.02417 0.000001000.00000 83 A54 0.00012 0.01369 0.000001000.00000 84 A55 0.02443 -0.00294 0.000001000.00000 85 A56 0.03653 0.04357 0.000001000.00000 86 A57 -0.06780 -0.03156 0.000001000.00000 87 A58 -0.03685 0.00788 0.000001000.00000 88 A59 -0.00009 0.02362 0.000001000.00000 89 D1 -0.00219 -0.07487 0.000001000.00000 90 D2 0.01030 -0.10450 0.000001000.00000 91 D3 -0.18353 -0.16337 0.000001000.00000 92 D4 0.01057 0.07134 0.000001000.00000 93 D5 0.00469 0.09222 0.000001000.00000 94 D6 -0.19904 -0.12627 0.000001000.00000 95 D7 -0.00495 0.10844 0.000001000.00000 96 D8 -0.01082 0.12931 0.000001000.00000 97 D9 -0.01606 0.08696 0.000001000.00000 98 D10 0.00107 0.03841 0.000001000.00000 99 D11 0.09058 -0.00785 0.000001000.00000 100 D12 0.01200 -0.01437 0.000001000.00000 101 D13 0.07980 0.01719 0.000001000.00000 102 D14 0.07235 0.04388 0.000001000.00000 103 D15 -0.00623 0.03736 0.000001000.00000 104 D16 0.06157 0.06892 0.000001000.00000 105 D17 -0.02720 -0.02411 0.000001000.00000 106 D18 0.02292 -0.03041 0.000001000.00000 107 D19 0.08936 -0.03713 0.000001000.00000 108 D20 0.02252 -0.13241 0.000001000.00000 109 D21 -0.02986 0.17672 0.000001000.00000 110 D22 0.02026 0.17042 0.000001000.00000 111 D23 0.08671 0.16371 0.000001000.00000 112 D24 0.01986 0.06842 0.000001000.00000 113 D25 -0.03590 0.01664 0.000001000.00000 114 D26 -0.01223 0.07631 0.000001000.00000 115 D27 -0.02868 -0.17796 0.000001000.00000 116 D28 -0.00501 -0.11829 0.000001000.00000 117 D29 -0.03138 0.04897 0.000001000.00000 118 D30 -0.02720 0.08812 0.000001000.00000 119 D31 -0.02555 0.07996 0.000001000.00000 120 D32 0.01504 0.04292 0.000001000.00000 121 D33 0.01922 0.08207 0.000001000.00000 122 D34 0.02087 0.07391 0.000001000.00000 123 D35 0.05949 0.06437 0.000001000.00000 124 D36 0.06367 0.10352 0.000001000.00000 125 D37 0.06532 0.09535 0.000001000.00000 126 D38 0.09794 -0.13700 0.000001000.00000 127 D39 0.10212 -0.09785 0.000001000.00000 128 D40 0.10376 -0.10601 0.000001000.00000 129 D41 0.12903 0.24415 0.000001000.00000 130 D42 -0.07755 0.01124 0.000001000.00000 131 D43 -0.06090 -0.01502 0.000001000.00000 132 D44 0.19137 0.21440 0.000001000.00000 133 D45 -0.01521 -0.01852 0.000001000.00000 134 D46 0.00144 -0.04477 0.000001000.00000 135 D47 0.10352 0.18331 0.000001000.00000 136 D48 -0.10306 -0.04961 0.000001000.00000 137 D49 -0.08641 -0.07586 0.000001000.00000 138 D50 -0.05909 -0.07143 0.000001000.00000 139 D51 -0.15086 0.11671 0.000001000.00000 140 D52 0.02450 0.00092 0.000001000.00000 141 D53 0.00148 -0.05854 0.000001000.00000 142 D54 -0.00722 0.01811 0.000001000.00000 143 D55 -0.03024 -0.04134 0.000001000.00000 144 D56 -0.01004 0.01092 0.000001000.00000 145 D57 -0.03307 -0.04853 0.000001000.00000 146 D58 -0.02894 0.07349 0.000001000.00000 147 D59 -0.05196 0.01404 0.000001000.00000 148 D60 0.00434 -0.01321 0.000001000.00000 149 D61 0.00929 -0.02184 0.000001000.00000 150 D62 0.00814 0.00424 0.000001000.00000 151 D63 -0.01438 0.00377 0.000001000.00000 152 D64 -0.00944 -0.00486 0.000001000.00000 153 D65 -0.01059 0.02122 0.000001000.00000 154 D66 -0.12811 0.03428 0.000001000.00000 155 D67 -0.12317 0.02566 0.000001000.00000 156 D68 -0.12432 0.05174 0.000001000.00000 157 D69 -0.12789 0.01459 0.000001000.00000 158 D70 -0.12295 0.00596 0.000001000.00000 159 D71 -0.12410 0.03204 0.000001000.00000 160 D72 -0.05337 -0.06739 0.000001000.00000 161 D73 0.04084 -0.05950 0.000001000.00000 162 D74 -0.02061 -0.07218 0.000001000.00000 163 D75 -0.09468 -0.05143 0.000001000.00000 164 D76 -0.00047 -0.04354 0.000001000.00000 165 D77 -0.06192 -0.05623 0.000001000.00000 166 D78 0.01191 -0.06923 0.000001000.00000 167 D79 0.10612 -0.06133 0.000001000.00000 168 D80 0.04467 -0.07402 0.000001000.00000 169 D81 0.01319 -0.11431 0.000001000.00000 170 D82 0.00819 -0.06265 0.000001000.00000 171 D83 0.01771 -0.04410 0.000001000.00000 172 D84 0.00821 -0.08286 0.000001000.00000 173 D85 0.00661 -0.07652 0.000001000.00000 174 D86 0.01323 -0.02485 0.000001000.00000 175 D87 0.00373 -0.06360 0.000001000.00000 176 D88 0.00213 -0.05726 0.000001000.00000 177 D89 0.00722 -0.02730 0.000001000.00000 178 D90 -0.00229 -0.06606 0.000001000.00000 179 D91 -0.00388 -0.05972 0.000001000.00000 180 D92 0.08729 0.00318 0.000001000.00000 181 D93 0.09650 -0.01169 0.000001000.00000 182 D94 0.00639 -0.10434 0.000001000.00000 183 D95 -0.12445 -0.16160 0.000001000.00000 184 D96 0.14500 0.11838 0.000001000.00000 185 D97 0.01416 0.06112 0.000001000.00000 186 D98 -0.13722 -0.13807 0.000001000.00000 187 D99 -0.14671 -0.12146 0.000001000.00000 188 D100 0.09192 0.01710 0.000001000.00000 189 D101 0.11153 0.00993 0.000001000.00000 190 D102 -0.00195 -0.04596 0.000001000.00000 191 D103 -0.01120 -0.02863 0.000001000.00000 192 D104 0.01702 -0.04664 0.000001000.00000 193 D105 0.00778 -0.02930 0.000001000.00000 194 D106 -0.07897 -0.06447 0.000001000.00000 195 D107 -0.10478 -0.04359 0.000001000.00000 RFO step: Lambda0=3.758539011D-06 Lambda=-1.01801992D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05406523 RMS(Int)= 0.00233805 Iteration 2 RMS(Cart)= 0.00264969 RMS(Int)= 0.00066554 Iteration 3 RMS(Cart)= 0.00000386 RMS(Int)= 0.00066553 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00066553 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25763 0.00062 0.00000 0.00166 0.00166 2.25929 R2 2.26913 0.00005 0.00000 0.00105 0.00105 2.27018 R3 2.75337 0.00077 0.00000 0.01544 0.01566 2.76903 R4 2.66794 0.00031 0.00000 -0.00133 -0.00128 2.66666 R5 2.57378 0.00127 0.00000 0.01622 0.01630 2.59008 R6 2.88386 -0.00010 0.00000 -0.00868 -0.00878 2.87508 R7 2.92736 -0.00048 0.00000 -0.00530 -0.00476 2.92259 R8 2.65495 -0.00040 0.00000 -0.01091 -0.00997 2.64498 R9 2.03312 -0.00001 0.00000 -0.00058 -0.00058 2.03254 R10 2.03902 -0.00033 0.00000 -0.00754 -0.00702 2.03200 R11 2.90764 0.00007 0.00000 0.01186 0.01222 2.91986 R12 2.87323 -0.00113 0.00000 -0.03220 -0.03213 2.84109 R13 3.71619 0.00031 0.00000 0.06816 0.06790 3.78409 R14 2.73232 0.00050 0.00000 0.02363 0.02382 2.75615 R15 2.03432 0.00063 0.00000 0.00964 0.01028 2.04460 R16 2.94715 0.00008 0.00000 0.00645 0.00627 2.95341 R17 3.13058 -0.00013 0.00000 -0.04909 -0.04995 3.08063 R18 4.00322 0.00010 0.00000 -0.00026 -0.00051 4.00271 R19 2.02743 -0.00002 0.00000 -0.00044 -0.00044 2.02699 R20 4.69672 0.00060 0.00000 0.09336 0.09292 4.78964 R21 4.79156 0.00017 0.00000 0.12211 0.12175 4.91331 R22 2.04716 -0.00003 0.00000 -0.00004 -0.00004 2.04712 R23 2.04545 -0.00007 0.00000 -0.00098 -0.00098 2.04447 R24 2.95153 0.00014 0.00000 0.00201 0.00227 2.95379 R25 2.04467 -0.00007 0.00000 -0.00066 -0.00066 2.04401 R26 2.04687 0.00005 0.00000 0.00009 0.00009 2.04696 R27 3.39543 0.00011 0.00000 0.01411 0.01454 3.40997 R28 2.73855 0.00102 0.00000 0.01437 0.01323 2.75177 R29 2.05074 0.00027 0.00000 0.00843 0.00894 2.05968 A1 2.07774 0.00022 0.00000 -0.00147 -0.00142 2.07632 A2 2.37647 0.00016 0.00000 0.00572 0.00576 2.38223 A3 1.82801 -0.00038 0.00000 -0.00460 -0.00472 1.82329 A4 2.16785 0.00041 0.00000 0.00274 0.00290 2.17075 A5 2.24353 0.00028 0.00000 0.00719 0.00734 2.25087 A6 1.87147 -0.00069 0.00000 -0.00980 -0.01012 1.86135 A7 1.94926 0.00056 0.00000 0.00784 0.00768 1.95694 A8 1.99646 0.00021 0.00000 0.00460 0.00391 2.00037 A9 2.10914 0.00001 0.00000 0.01317 0.01307 2.12221 A10 2.11668 -0.00023 0.00000 -0.00123 -0.00164 2.11504 A11 1.94462 0.00003 0.00000 0.01329 0.01357 1.95819 A12 1.92209 0.00015 0.00000 0.01246 0.01190 1.93399 A13 1.67445 -0.00009 0.00000 0.00573 0.00622 1.68067 A14 0.68084 -0.00028 0.00000 0.00020 0.00165 0.68249 A15 1.96626 0.00006 0.00000 0.00092 0.00132 1.96759 A16 1.97962 -0.00018 0.00000 0.00036 -0.00011 1.97950 A17 1.95687 0.00002 0.00000 -0.03094 -0.03183 1.92505 A18 2.37257 -0.00013 0.00000 -0.03065 -0.03226 2.34031 A19 2.00772 0.00013 0.00000 -0.01283 -0.01417 1.99355 A20 1.91090 -0.00005 0.00000 -0.04564 -0.04629 1.86462 A21 1.88197 -0.00015 0.00000 0.02198 0.02261 1.90458 A22 2.38973 -0.00013 0.00000 0.00809 0.00645 2.39618 A23 1.96993 -0.00013 0.00000 -0.00247 -0.00253 1.96740 A24 1.91474 0.00010 0.00000 0.02740 0.02736 1.94210 A25 1.76057 0.00010 0.00000 0.01790 0.01714 1.77771 A26 1.41880 0.00000 0.00000 -0.00063 -0.00070 1.41810 A27 1.99901 -0.00003 0.00000 -0.00043 -0.00156 1.99745 A28 2.11030 0.00005 0.00000 0.00814 0.00786 2.11816 A29 2.14389 0.00001 0.00000 0.00611 0.00592 2.14981 A30 1.88005 0.00001 0.00000 0.00937 0.01036 1.89041 A31 1.90513 0.00003 0.00000 -0.00481 -0.00352 1.90162 A32 1.93835 -0.00012 0.00000 -0.00997 -0.01375 1.92461 A33 1.87777 -0.00005 0.00000 0.00209 0.00145 1.87921 A34 1.93241 0.00000 0.00000 -0.00234 -0.00092 1.93149 A35 1.92839 0.00012 0.00000 0.00604 0.00684 1.93523 A36 1.92200 0.00008 0.00000 0.01123 0.00777 1.92977 A37 1.90552 -0.00001 0.00000 -0.02655 -0.02538 1.88014 A38 1.90885 -0.00006 0.00000 0.01724 0.01806 1.92691 A39 1.92610 0.00004 0.00000 -0.00203 -0.00094 1.92516 A40 1.91774 -0.00006 0.00000 -0.00059 0.00011 1.91784 A41 1.88312 0.00001 0.00000 0.00049 0.00004 1.88316 A42 2.30316 -0.00017 0.00000 0.02253 0.02262 2.32579 A43 1.56709 -0.00018 0.00000 0.01660 0.01644 1.58354 A44 1.94831 -0.00002 0.00000 -0.00224 -0.00217 1.94614 A45 1.25961 0.00032 0.00000 0.02981 0.02981 1.28942 A46 1.98882 0.00019 0.00000 -0.00937 -0.01020 1.97862 A47 3.51540 -0.00020 0.00000 0.01436 0.01428 3.52968 A48 1.66217 -0.00029 0.00000 -0.01026 -0.01049 1.65168 A49 0.82719 -0.00041 0.00000 -0.02170 -0.02155 0.80564 A50 1.00597 -0.00049 0.00000 -0.03751 -0.03729 0.96867 A51 2.13311 -0.00019 0.00000 -0.01981 -0.01967 2.11344 A52 1.78987 0.00055 0.00000 0.01325 0.01368 1.80355 A53 1.89103 -0.00005 0.00000 -0.00091 -0.00064 1.89039 A54 1.89708 -0.00034 0.00000 0.00611 0.00551 1.90259 A55 1.72875 0.00003 0.00000 0.02319 0.02342 1.75217 A56 3.68089 0.00050 0.00000 0.01234 0.01304 3.69393 A57 4.11521 -0.00023 0.00000 0.02466 0.02459 4.13980 A58 0.88242 -0.00009 0.00000 -0.02347 -0.02370 0.85873 A59 1.14077 -0.00003 0.00000 -0.04029 -0.04032 1.10045 D1 3.08256 -0.00007 0.00000 0.00300 0.00319 3.08575 D2 -0.01926 -0.00003 0.00000 0.01017 0.01002 -0.00924 D3 -0.43949 0.00021 0.00000 0.05087 0.05133 -0.38817 D4 -1.58223 -0.00013 0.00000 0.00182 0.00155 -1.58068 D5 3.03879 0.00016 0.00000 0.01208 0.01204 3.05083 D6 2.65189 0.00016 0.00000 0.04149 0.04230 2.69419 D7 1.50915 -0.00018 0.00000 -0.00757 -0.00747 1.50168 D8 -0.15301 0.00011 0.00000 0.00269 0.00302 -0.15000 D9 -2.99664 0.00012 0.00000 -0.01235 -0.01215 -3.00879 D10 0.17101 -0.00003 0.00000 -0.01734 -0.01746 0.15355 D11 0.79365 0.00004 0.00000 0.00504 0.00544 0.79909 D12 2.92122 -0.00006 0.00000 0.01199 0.01185 2.93306 D13 -1.19400 0.00017 0.00000 -0.01267 -0.01274 -1.20674 D14 -2.37550 0.00020 0.00000 0.01021 0.01097 -2.36453 D15 -0.24793 0.00009 0.00000 0.01716 0.01738 -0.23056 D16 1.92004 0.00032 0.00000 -0.00750 -0.00721 1.91283 D17 3.06820 -0.00001 0.00000 0.00532 0.00543 3.07364 D18 0.87314 -0.00023 0.00000 -0.01495 -0.01579 0.85735 D19 -1.15475 -0.00026 0.00000 0.01293 0.01306 -1.14169 D20 -1.56628 -0.00002 0.00000 0.05949 0.05974 -1.50654 D21 0.29002 0.00008 0.00000 -0.04160 -0.04160 0.24841 D22 -1.90504 -0.00014 0.00000 -0.06187 -0.06283 -1.96787 D23 2.35025 -0.00016 0.00000 -0.03399 -0.03398 2.31627 D24 1.93872 0.00008 0.00000 0.01257 0.01270 1.95142 D25 0.12211 0.00011 0.00000 -0.00602 -0.00619 0.11592 D26 3.01018 0.00023 0.00000 0.05203 0.05198 3.06216 D27 2.89856 0.00007 0.00000 0.04444 0.04401 2.94257 D28 -0.49655 0.00019 0.00000 0.10249 0.10218 -0.39437 D29 -0.89187 0.00026 0.00000 0.09715 0.09793 -0.79394 D30 -3.00916 0.00016 0.00000 0.10959 0.11039 -2.89877 D31 1.21720 0.00019 0.00000 0.11446 0.11493 1.33213 D32 -3.07461 0.00005 0.00000 0.06946 0.06957 -3.00504 D33 1.09128 -0.00004 0.00000 0.08190 0.08204 1.17332 D34 -0.96554 -0.00001 0.00000 0.08677 0.08657 -0.87897 D35 0.95017 0.00024 0.00000 0.09521 0.09555 1.04572 D36 -1.16712 0.00014 0.00000 0.10765 0.10801 -1.05911 D37 3.05923 0.00017 0.00000 0.11251 0.11255 -3.11140 D38 -0.26749 0.00009 0.00000 0.13792 0.13739 -0.13010 D39 -2.38478 -0.00001 0.00000 0.15036 0.14985 -2.23493 D40 1.84158 0.00003 0.00000 0.15522 0.15438 1.99596 D41 -1.56560 0.00012 0.00000 -0.01092 -0.01160 -1.57721 D42 -0.29368 0.00028 0.00000 0.03080 0.03070 -0.26299 D43 1.23328 0.00013 0.00000 0.02979 0.02956 1.26284 D44 0.46658 0.00004 0.00000 0.00740 0.00722 0.47380 D45 1.73850 0.00021 0.00000 0.04912 0.04951 1.78801 D46 -3.01772 0.00006 0.00000 0.04811 0.04838 -2.96934 D47 2.71803 -0.00001 0.00000 -0.01843 -0.01836 2.69966 D48 -2.29324 0.00016 0.00000 0.02329 0.02394 -2.26931 D49 -0.76627 0.00001 0.00000 0.02228 0.02280 -0.74347 D50 2.66649 0.00030 0.00000 0.05282 0.05299 2.71948 D51 1.60718 0.00020 0.00000 -0.03938 -0.03864 1.56855 D52 3.00282 0.00008 0.00000 0.01665 0.01600 3.01882 D53 0.12022 -0.00005 0.00000 -0.04295 -0.04365 0.07657 D54 -1.04053 -0.00004 0.00000 -0.03721 -0.03594 -1.07647 D55 2.36006 -0.00017 0.00000 -0.09682 -0.09559 2.26446 D56 0.86023 -0.00002 0.00000 -0.02691 -0.02737 0.83286 D57 -2.02237 -0.00015 0.00000 -0.08651 -0.08702 -2.10940 D58 0.67403 -0.00017 0.00000 -0.08570 -0.08607 0.58797 D59 -2.20857 -0.00030 0.00000 -0.14531 -0.14571 -2.35428 D60 3.05969 -0.00009 0.00000 0.11464 0.11385 -3.10965 D61 -1.18951 -0.00013 0.00000 0.11969 0.11937 -1.07014 D62 0.94085 -0.00003 0.00000 0.11754 0.11674 1.05760 D63 -0.96287 -0.00007 0.00000 0.05702 0.05686 -0.90601 D64 1.07111 -0.00010 0.00000 0.06207 0.06238 1.13350 D65 -3.08171 -0.00001 0.00000 0.05992 0.05975 -3.02195 D66 1.07881 0.00005 0.00000 0.09816 0.09789 1.17670 D67 3.11279 0.00002 0.00000 0.10322 0.10342 -3.06697 D68 -1.04003 0.00011 0.00000 0.10107 0.10079 -0.93923 D69 0.67110 0.00006 0.00000 0.11320 0.11304 0.78415 D70 2.70509 0.00002 0.00000 0.11826 0.11857 2.82366 D71 -1.44773 0.00012 0.00000 0.11610 0.11594 -1.33179 D72 1.32600 0.00035 0.00000 0.07111 0.07096 1.39696 D73 -0.75050 0.00004 0.00000 0.06171 0.06153 -0.68897 D74 -2.88898 0.00021 0.00000 0.07820 0.07830 -2.81068 D75 -0.87258 0.00023 0.00000 0.05427 0.05397 -0.81860 D76 -2.94908 -0.00008 0.00000 0.04486 0.04455 -2.90454 D77 1.19562 0.00009 0.00000 0.06136 0.06132 1.25694 D78 -2.95448 0.00028 0.00000 0.03628 0.03534 -2.91914 D79 1.25220 -0.00003 0.00000 0.02687 0.02591 1.27811 D80 -0.88628 0.00014 0.00000 0.04336 0.04269 -0.84359 D81 0.35582 0.00027 0.00000 0.11318 0.11384 0.46966 D82 2.26323 0.00016 0.00000 0.04670 0.04572 2.30896 D83 0.02698 -0.00025 0.00000 -0.14679 -0.14700 -0.12002 D84 2.13194 -0.00018 0.00000 -0.17392 -0.17420 1.95775 D85 -2.07675 -0.00018 0.00000 -0.17494 -0.17467 -2.25142 D86 -2.06087 -0.00019 0.00000 -0.15049 -0.15042 -2.21130 D87 0.04409 -0.00012 0.00000 -0.17762 -0.17762 -0.13353 D88 2.11858 -0.00012 0.00000 -0.17864 -0.17809 1.94049 D89 2.14376 -0.00020 0.00000 -0.15548 -0.15604 1.98771 D90 -2.03447 -0.00013 0.00000 -0.18261 -0.18324 -2.21771 D91 0.04003 -0.00014 0.00000 -0.18363 -0.18371 -0.14368 D92 2.35119 -0.00020 0.00000 0.00754 0.00869 2.35988 D93 1.87794 -0.00029 0.00000 0.01465 0.01555 1.89349 D94 0.24555 0.00003 0.00000 -0.00940 -0.00984 0.23571 D95 2.52651 -0.00006 0.00000 -0.02129 -0.02160 2.50491 D96 -2.62390 0.00005 0.00000 -0.04714 -0.04736 -2.67126 D97 -0.34293 -0.00003 0.00000 -0.05904 -0.05912 -0.40205 D98 2.33891 -0.00008 0.00000 -0.02390 -0.02385 2.31506 D99 2.13626 -0.00002 0.00000 -0.02933 -0.02855 2.10770 D100 2.68652 0.00012 0.00000 -0.01609 -0.01509 2.67142 D101 2.44134 0.00015 0.00000 -0.00834 -0.00762 2.43372 D102 -1.58338 -0.00016 0.00000 -0.04997 -0.04946 -1.63284 D103 -1.90835 -0.00021 0.00000 -0.05041 -0.04931 -1.95767 D104 -1.83094 -0.00012 0.00000 -0.04282 -0.04255 -1.87349 D105 -2.15591 -0.00017 0.00000 -0.04325 -0.04241 -2.19831 D106 2.24159 -0.00023 0.00000 -0.01051 -0.01005 2.23154 D107 1.81100 -0.00032 0.00000 -0.01863 -0.01781 1.79319 Item Value Threshold Converged? Maximum Force 0.001272 0.000450 NO RMS Force 0.000254 0.000300 YES Maximum Displacement 0.306680 0.001800 NO RMS Displacement 0.054384 0.001200 NO Predicted change in Energy=-8.750986D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.486087 0.971443 -1.380252 2 8 0 0.502084 5.487225 -1.043084 3 6 0 0.929185 4.390358 -0.802961 4 6 0 0.829928 2.046114 -0.984995 5 8 0 0.183749 3.219892 -1.273560 6 6 0 4.082684 3.887162 -1.262996 7 6 0 3.461579 4.390391 0.060964 8 6 0 3.476511 1.763880 -0.314295 9 6 0 4.144686 2.494244 -1.385419 10 1 0 4.684918 4.527994 -1.882278 11 1 0 4.488382 2.027939 -2.288183 12 1 0 3.421912 0.694988 -0.472762 13 1 0 3.494018 5.462024 0.143387 14 6 0 4.207368 2.140605 1.014809 15 1 0 3.749783 1.584736 1.824220 16 1 0 5.241691 1.830634 0.947136 17 6 0 4.102456 3.678574 1.273397 18 1 0 3.479542 3.872472 2.136146 19 1 0 5.085677 4.086298 1.474325 20 6 0 2.080435 3.851942 -0.189739 21 1 0 2.933029 3.804217 -1.779379 22 6 0 1.995919 2.402752 -0.075039 23 1 0 1.778242 2.025752 0.924185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.528380 0.000000 3 C 3.495508 1.201329 0.000000 4 C 1.195564 3.457181 2.353395 0.000000 5 O 2.271191 2.301143 1.465309 1.370610 0.000000 6 C 4.631488 3.928010 3.226359 3.747955 3.955636 7 C 4.756034 3.343737 2.675703 3.676309 3.727625 8 C 3.272134 4.820959 3.691348 2.744794 3.725915 9 C 3.962865 4.726910 3.778088 3.368795 4.028412 10 H 5.525511 4.372697 3.910166 4.671809 4.726753 11 H 4.237793 5.422868 4.522697 3.883673 4.580401 12 H 3.085294 5.640585 4.469729 2.967542 4.183553 13 H 5.615554 3.218699 2.936394 4.476501 4.241789 14 C 4.577247 5.400363 4.371746 3.926225 4.752999 15 H 4.614811 5.830815 4.767533 4.078003 4.998657 16 H 5.363834 6.308368 5.311566 4.821121 5.695990 17 C 5.239135 4.647578 3.858438 4.298220 4.696130 18 H 5.453605 4.645449 3.925669 4.483030 4.786879 19 H 6.245571 5.413804 4.749201 5.321842 5.685985 20 C 3.500934 2.427662 1.411138 2.336068 2.274109 21 H 3.764497 3.046989 2.304852 2.853946 2.855841 22 C 2.455976 3.561268 2.370310 1.521428 2.321234 23 H 2.844585 4.180972 3.048818 2.131826 2.966220 6 7 8 9 10 6 C 0.000000 7 C 1.546571 0.000000 8 C 2.403290 2.653225 0.000000 9 C 1.399662 2.480733 1.458491 0.000000 10 H 1.075576 2.300366 3.399874 2.162142 0.000000 11 H 2.161552 3.486258 2.233796 1.072636 2.540406 12 H 3.354260 3.733958 1.081953 2.143051 4.274793 13 H 2.191946 1.075287 3.726398 3.401225 2.528630 14 C 2.873047 2.554909 1.562879 2.426949 3.784282 15 H 3.865603 3.326234 2.163334 3.359306 4.824456 16 H 3.233773 3.241366 2.170604 2.661693 3.948586 17 C 2.545032 1.545122 2.564883 2.910966 3.319498 18 H 3.452269 2.138912 3.232775 3.839708 4.246219 19 H 2.922083 2.174340 3.343979 3.405618 3.409177 20 C 2.272030 1.503442 2.514864 2.744836 3.178847 21 H 1.263028 2.002455 2.569984 1.827388 1.898304 22 C 2.822995 2.473330 1.630200 2.518465 3.874723 23 H 3.682263 3.028249 2.118143 3.339733 4.752496 11 12 13 14 15 11 H 0.000000 12 H 2.491961 0.000000 13 H 4.323682 4.807231 0.000000 14 C 3.316838 2.218021 3.507145 0.000000 15 H 4.201644 2.485010 4.233672 1.083292 0.000000 16 H 3.327716 2.572430 4.109424 1.081890 1.748008 17 C 3.944412 3.523350 2.197229 1.563081 2.193613 18 H 4.898443 4.111706 2.549113 2.187806 2.324665 19 H 4.330134 4.249734 2.489457 2.183644 2.857420 20 C 3.678132 3.441804 2.168307 2.983865 3.461643 21 H 2.415195 3.407867 2.600011 3.492711 4.310349 22 C 3.354230 2.260110 3.413379 2.479314 2.711526 23 H 4.202877 2.534570 3.919375 2.433528 2.211681 16 17 18 19 20 16 H 0.000000 17 C 2.195264 0.000000 18 H 2.947544 1.081644 0.000000 19 H 2.321699 1.083206 1.750257 0.000000 20 C 3.920677 2.501877 2.714344 3.443183 0.000000 21 H 4.081523 3.271511 3.954070 3.911528 1.804480 22 C 3.450680 2.807756 3.041473 3.844666 1.456176 23 H 3.469017 2.873280 2.788126 3.935433 2.160351 21 22 23 21 H 0.000000 22 C 2.397301 0.000000 23 H 3.435947 1.089937 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.912378 2.318650 0.045205 2 8 0 -2.139209 -2.203446 -0.028382 3 6 0 -1.567877 -1.154142 -0.153817 4 6 0 -1.537237 1.199024 -0.142089 5 8 0 -2.335880 0.089200 -0.047049 6 6 0 1.241198 -0.794563 1.391884 7 6 0 1.097189 -1.363096 -0.039169 8 6 0 1.187507 1.279592 0.179117 9 6 0 1.366833 0.597973 1.456001 10 1 0 1.528188 -1.418325 2.219785 11 1 0 1.400669 1.112720 2.396448 12 1 0 1.165762 2.358916 0.251294 13 1 0 1.070868 -2.438020 -0.048485 14 6 0 2.313112 0.760741 -0.772933 15 1 0 2.221948 1.277101 -1.720868 16 1 0 3.275901 1.016504 -0.350904 17 6 0 2.184682 -0.784311 -0.971783 18 1 0 1.898648 -1.009139 -1.990405 19 1 0 3.138522 -1.260876 -0.780968 20 6 0 -0.234138 -0.730229 -0.334779 21 1 0 -0.006503 -0.607543 1.451076 22 6 0 -0.155359 0.708191 -0.547357 23 1 0 0.030262 1.018354 -1.575611 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2780569 0.8385884 0.6273299 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.4120836863 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.72D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\final project\Dielsalder_react_prod_ENDO_Qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999922 -0.010856 -0.003689 0.005043 Ang= -1.44 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.538039616 A.U. after 15 cycles NFock= 15 Conv=0.39D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000492616 0.001706672 0.000522581 2 8 -0.000334936 -0.000131594 0.000026113 3 6 0.001697900 -0.003334027 0.000417215 4 6 -0.001881332 0.007819328 -0.001830943 5 8 0.001077818 -0.003445025 0.001075677 6 6 0.002587867 -0.002203473 -0.001365082 7 6 0.003959209 -0.000874510 -0.000665847 8 6 0.003014547 -0.002968510 -0.000392827 9 6 0.000334310 0.000842674 0.001120450 10 1 0.000211018 0.000272871 0.000430963 11 1 -0.001087364 0.000311316 -0.000412980 12 1 -0.000867101 0.002847879 0.000443764 13 1 0.001448080 0.002449301 -0.000082900 14 6 -0.001434990 0.000599669 -0.000393670 15 1 -0.000671424 -0.000120220 -0.000195161 16 1 0.000552684 0.000439881 0.000696409 17 6 0.001977603 0.000927735 -0.000480355 18 1 0.000325481 -0.000175507 0.000558838 19 1 -0.000143617 0.000153319 -0.000369319 20 6 -0.010539856 -0.003529425 -0.007442219 21 1 -0.001499408 0.002599105 0.005508476 22 6 0.001133873 -0.004319301 0.004435206 23 1 -0.000352979 0.000131844 -0.001604389 ------------------------------------------------------------------- Cartesian Forces: Max 0.010539856 RMS 0.002524087 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006211904 RMS 0.000946446 Search for a saddle point. Step number 118 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 107 108 109 111 112 113 114 115 117 118 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01280 0.00254 0.00464 0.00994 0.01182 Eigenvalues --- 0.01438 0.01504 0.02017 0.02069 0.02389 Eigenvalues --- 0.02588 0.02842 0.03063 0.03459 0.03776 Eigenvalues --- 0.03969 0.04192 0.04239 0.04364 0.04465 Eigenvalues --- 0.05169 0.05218 0.05996 0.06274 0.06609 Eigenvalues --- 0.06910 0.07775 0.08063 0.08438 0.10448 Eigenvalues --- 0.11490 0.11798 0.12165 0.12521 0.13815 Eigenvalues --- 0.15235 0.16225 0.17466 0.19206 0.20147 Eigenvalues --- 0.22724 0.23236 0.23606 0.24977 0.25701 Eigenvalues --- 0.27025 0.27970 0.28207 0.29380 0.29541 Eigenvalues --- 0.29668 0.30081 0.30732 0.31177 0.34357 Eigenvalues --- 0.35213 0.35653 0.35802 0.36382 0.45638 Eigenvalues --- 0.57580 0.85707 0.874071000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R27 D41 D44 D21 D47 1 0.32742 0.25835 0.22040 0.20773 0.20564 D22 D27 D3 D23 D95 1 0.18517 -0.18508 -0.17861 0.17141 -0.16346 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00092 0.00215 -0.00158 -0.01280 2 R2 0.00067 0.00476 0.00122 0.00254 3 R3 -0.02312 0.01713 0.00065 0.00464 4 R4 0.01038 -0.00853 -0.00040 0.00994 5 R5 -0.01778 -0.00222 -0.00028 0.01182 6 R6 0.00230 0.00795 0.00015 0.01438 7 R7 -0.00842 -0.01319 -0.00020 0.01504 8 R8 -0.02234 0.03532 0.00004 0.02017 9 R9 0.00074 -0.00022 -0.00014 0.02069 10 R10 -0.00902 0.00733 0.00063 0.02389 11 R11 0.00263 -0.01877 -0.00045 0.02588 12 R12 -0.02454 -0.00868 -0.00040 0.02842 13 R13 -0.24265 -0.03302 -0.00011 0.03063 14 R14 -0.00831 -0.04181 0.00037 0.03459 15 R15 0.01121 0.00426 0.00023 0.03776 16 R16 -0.04044 0.01270 0.00032 0.03969 17 R17 -0.21880 0.04969 -0.00004 0.04192 18 R18 -0.17284 0.01569 0.00083 0.04239 19 R19 0.00087 0.00133 0.00032 0.04364 20 R20 -0.27515 -0.02674 0.00008 0.04465 21 R21 -0.23076 -0.12269 0.00227 0.05169 22 R22 0.00152 0.00070 -0.00069 0.05218 23 R23 0.00159 -0.00161 -0.00246 0.05996 24 R24 -0.05465 0.00973 -0.00115 0.06274 25 R25 0.00159 -0.00119 0.00039 0.06609 26 R26 0.00154 0.00021 -0.00161 0.06910 27 R27 -0.05042 0.32742 -0.00036 0.07775 28 R28 0.07693 -0.02333 -0.00022 0.08063 29 R29 -0.04527 0.00104 -0.00100 0.08438 30 A1 -0.01383 -0.00565 0.00298 0.10448 31 A2 -0.01247 0.00191 0.00034 0.11490 32 A3 0.02553 0.00505 0.00030 0.11798 33 A4 -0.01230 0.01602 0.00077 0.12165 34 A5 -0.00580 -0.00200 -0.00123 0.12521 35 A6 0.01772 -0.01310 -0.00546 0.13815 36 A7 -0.00027 0.00080 -0.00248 0.15235 37 A8 -0.02153 -0.02001 0.00311 0.16225 38 A9 0.02013 -0.00512 0.00104 0.17466 39 A10 0.00219 -0.03730 0.00347 0.19206 40 A11 -0.02075 -0.02079 0.00215 0.20147 41 A12 0.00233 0.05213 -0.00086 0.22724 42 A13 0.12107 -0.01347 0.00268 0.23236 43 A14 0.09699 -0.13339 -0.00189 0.23606 44 A15 -0.02600 -0.00203 -0.00096 0.24977 45 A16 0.05149 -0.01944 0.00008 0.25701 46 A17 -0.11079 0.00424 0.00024 0.27025 47 A18 0.04187 0.04040 0.00417 0.27970 48 A19 -0.01969 0.01052 0.00060 0.28207 49 A20 0.04952 0.01320 0.00047 0.29380 50 A21 0.13395 -0.04746 -0.00110 0.29541 51 A22 0.14403 -0.02558 0.00010 0.29668 52 A23 -0.03946 0.00350 0.00012 0.30081 53 A24 -0.04522 0.00933 0.00012 0.30732 54 A25 -0.07683 0.00911 0.00057 0.31177 55 A26 -0.09396 0.04154 0.00419 0.34357 56 A27 -0.01878 0.01266 0.00070 0.35213 57 A28 0.00870 -0.00749 0.00005 0.35653 58 A29 0.01391 0.00080 0.00003 0.35802 59 A30 0.02027 -0.01649 -0.00039 0.36382 60 A31 0.00155 0.00138 0.00303 0.45638 61 A32 -0.03571 0.01190 -0.00288 0.57580 62 A33 -0.00610 -0.00058 0.00156 0.85707 63 A34 0.00404 -0.01441 -0.00254 0.87407 64 A35 0.01684 0.01731 0.000001000.00000 65 A36 0.01145 -0.01743 0.000001000.00000 66 A37 -0.01178 -0.01121 0.000001000.00000 67 A38 0.00474 0.02063 0.000001000.00000 68 A39 -0.00114 -0.01474 0.000001000.00000 69 A40 -0.00572 0.01797 0.000001000.00000 70 A41 0.00215 0.00468 0.000001000.00000 71 A42 0.02934 -0.06271 0.000001000.00000 72 A43 -0.07242 -0.11871 0.000001000.00000 73 A44 -0.03258 0.00373 0.000001000.00000 74 A45 -0.07947 -0.10387 0.000001000.00000 75 A46 -0.03846 -0.00175 0.000001000.00000 76 A47 -0.10500 -0.11497 0.000001000.00000 77 A48 0.00155 -0.02370 0.000001000.00000 78 A49 0.03386 -0.02536 0.000001000.00000 79 A50 0.06333 0.00355 0.000001000.00000 80 A51 -0.10171 -0.07145 0.000001000.00000 81 A52 -0.01324 0.02388 0.000001000.00000 82 A53 0.04839 0.02292 0.000001000.00000 83 A54 -0.00230 0.01533 0.000001000.00000 84 A55 0.02915 -0.01785 0.000001000.00000 85 A56 0.03515 0.04680 0.000001000.00000 86 A57 -0.06887 -0.05721 0.000001000.00000 87 A58 -0.03845 0.01794 0.000001000.00000 88 A59 -0.00117 0.04110 0.000001000.00000 89 D1 -0.00416 -0.06705 0.000001000.00000 90 D2 0.00949 -0.09003 0.000001000.00000 91 D3 -0.18913 -0.17861 0.000001000.00000 92 D4 0.00721 0.06584 0.000001000.00000 93 D5 0.00566 0.08954 0.000001000.00000 94 D6 -0.20616 -0.14969 0.000001000.00000 95 D7 -0.00982 0.09476 0.000001000.00000 96 D8 -0.01138 0.11845 0.000001000.00000 97 D9 -0.01529 0.06967 0.000001000.00000 98 D10 0.00247 0.02593 0.000001000.00000 99 D11 0.09247 0.00197 0.000001000.00000 100 D12 0.01072 -0.00410 0.000001000.00000 101 D13 0.07959 0.05312 0.000001000.00000 102 D14 0.07353 0.04868 0.000001000.00000 103 D15 -0.00822 0.04261 0.000001000.00000 104 D16 0.06065 0.09982 0.000001000.00000 105 D17 -0.02547 -0.00946 0.000001000.00000 106 D18 0.02362 -0.03202 0.000001000.00000 107 D19 0.08919 -0.04578 0.000001000.00000 108 D20 0.02275 -0.12529 0.000001000.00000 109 D21 -0.02800 0.20773 0.000001000.00000 110 D22 0.02109 0.18517 0.000001000.00000 111 D23 0.08666 0.17141 0.000001000.00000 112 D24 0.02022 0.09189 0.000001000.00000 113 D25 -0.03784 0.02473 0.000001000.00000 114 D26 -0.01561 0.05736 0.000001000.00000 115 D27 -0.03172 -0.18508 0.000001000.00000 116 D28 -0.00949 -0.15245 0.000001000.00000 117 D29 -0.03003 0.03316 0.000001000.00000 118 D30 -0.02806 0.06851 0.000001000.00000 119 D31 -0.02637 0.05801 0.000001000.00000 120 D32 0.01633 0.02060 0.000001000.00000 121 D33 0.01830 0.05595 0.000001000.00000 122 D34 0.01999 0.04545 0.000001000.00000 123 D35 0.05852 0.04488 0.000001000.00000 124 D36 0.06049 0.08023 0.000001000.00000 125 D37 0.06218 0.06973 0.000001000.00000 126 D38 0.09435 -0.13871 0.000001000.00000 127 D39 0.09632 -0.10336 0.000001000.00000 128 D40 0.09801 -0.11386 0.000001000.00000 129 D41 0.13449 0.25835 0.000001000.00000 130 D42 -0.07186 0.00826 0.000001000.00000 131 D43 -0.06200 -0.01307 0.000001000.00000 132 D44 0.19484 0.22040 0.000001000.00000 133 D45 -0.01151 -0.02970 0.000001000.00000 134 D46 -0.00166 -0.05103 0.000001000.00000 135 D47 0.10886 0.20564 0.000001000.00000 136 D48 -0.09749 -0.04445 0.000001000.00000 137 D49 -0.08764 -0.06578 0.000001000.00000 138 D50 -0.06028 -0.06060 0.000001000.00000 139 D51 -0.14718 0.10829 0.000001000.00000 140 D52 0.02339 -0.01072 0.000001000.00000 141 D53 0.00145 -0.04301 0.000001000.00000 142 D54 -0.00338 0.01119 0.000001000.00000 143 D55 -0.02532 -0.02110 0.000001000.00000 144 D56 -0.00872 0.00688 0.000001000.00000 145 D57 -0.03066 -0.02541 0.000001000.00000 146 D58 -0.03334 0.07907 0.000001000.00000 147 D59 -0.05527 0.04678 0.000001000.00000 148 D60 0.00076 -0.02578 0.000001000.00000 149 D61 0.00555 -0.03483 0.000001000.00000 150 D62 0.00479 -0.00491 0.000001000.00000 151 D63 -0.01468 -0.00012 0.000001000.00000 152 D64 -0.00989 -0.00917 0.000001000.00000 153 D65 -0.01065 0.02075 0.000001000.00000 154 D66 -0.13298 0.01804 0.000001000.00000 155 D67 -0.12819 0.00899 0.000001000.00000 156 D68 -0.12894 0.03891 0.000001000.00000 157 D69 -0.12908 -0.01179 0.000001000.00000 158 D70 -0.12429 -0.02084 0.000001000.00000 159 D71 -0.12505 0.00908 0.000001000.00000 160 D72 -0.05536 -0.06630 0.000001000.00000 161 D73 0.03995 -0.06020 0.000001000.00000 162 D74 -0.02522 -0.08966 0.000001000.00000 163 D75 -0.09717 -0.05122 0.000001000.00000 164 D76 -0.00185 -0.04513 0.000001000.00000 165 D77 -0.06703 -0.07459 0.000001000.00000 166 D78 0.01450 -0.06495 0.000001000.00000 167 D79 0.10982 -0.05885 0.000001000.00000 168 D80 0.04464 -0.08831 0.000001000.00000 169 D81 0.01836 -0.13818 0.000001000.00000 170 D82 0.01005 -0.07726 0.000001000.00000 171 D83 0.02115 -0.02118 0.000001000.00000 172 D84 0.01304 -0.05546 0.000001000.00000 173 D85 0.01144 -0.04761 0.000001000.00000 174 D86 0.01637 0.00094 0.000001000.00000 175 D87 0.00826 -0.03334 0.000001000.00000 176 D88 0.00665 -0.02549 0.000001000.00000 177 D89 0.01046 -0.00018 0.000001000.00000 178 D90 0.00235 -0.03445 0.000001000.00000 179 D91 0.00074 -0.02660 0.000001000.00000 180 D92 0.08206 0.00806 0.000001000.00000 181 D93 0.09251 -0.01264 0.000001000.00000 182 D94 0.00828 -0.10129 0.000001000.00000 183 D95 -0.12530 -0.16346 0.000001000.00000 184 D96 0.14963 0.12176 0.000001000.00000 185 D97 0.01604 0.05959 0.000001000.00000 186 D98 -0.13609 -0.14342 0.000001000.00000 187 D99 -0.14579 -0.13151 0.000001000.00000 188 D100 0.08845 0.03165 0.000001000.00000 189 D101 0.10734 0.01977 0.000001000.00000 190 D102 -0.00322 -0.03812 0.000001000.00000 191 D103 -0.01379 -0.02656 0.000001000.00000 192 D104 0.01539 -0.04249 0.000001000.00000 193 D105 0.00482 -0.03093 0.000001000.00000 194 D106 -0.07808 -0.08180 0.000001000.00000 195 D107 -0.10592 -0.06255 0.000001000.00000 RFO step: Lambda0=1.924596412D-04 Lambda=-1.51746924D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02149409 RMS(Int)= 0.00039439 Iteration 2 RMS(Cart)= 0.00040375 RMS(Int)= 0.00016362 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00016362 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25929 -0.00185 0.00000 -0.00084 -0.00084 2.25845 R2 2.27018 -0.00001 0.00000 -0.00033 -0.00033 2.26985 R3 2.76903 -0.00166 0.00000 -0.00790 -0.00792 2.76111 R4 2.66666 -0.00227 0.00000 -0.00326 -0.00322 2.66344 R5 2.59008 -0.00505 0.00000 -0.01633 -0.01639 2.57369 R6 2.87508 -0.00023 0.00000 0.00618 0.00620 2.88128 R7 2.92259 0.00161 0.00000 0.00188 0.00196 2.92456 R8 2.64498 -0.00099 0.00000 0.00457 0.00479 2.64976 R9 2.03254 0.00003 0.00000 0.00035 0.00035 2.03289 R10 2.03200 0.00252 0.00000 0.00849 0.00865 2.04065 R11 2.91986 -0.00005 0.00000 -0.00628 -0.00619 2.91367 R12 2.84109 0.00621 0.00000 0.03208 0.03217 2.87326 R13 3.78409 -0.00191 0.00000 -0.04702 -0.04731 3.73678 R14 2.75615 -0.00011 0.00000 -0.01548 -0.01540 2.74075 R15 2.04460 -0.00193 0.00000 -0.00769 -0.00763 2.03697 R16 2.95341 0.00030 0.00000 -0.00166 -0.00177 2.95164 R17 3.08063 0.00147 0.00000 0.03961 0.03943 3.12006 R18 4.00271 0.00034 0.00000 0.00820 0.00820 4.01091 R19 2.02699 -0.00014 0.00000 0.00019 0.00019 2.02718 R20 4.78964 -0.00110 0.00000 -0.03746 -0.03751 4.75213 R21 4.91331 0.00001 0.00000 -0.06305 -0.06317 4.85014 R22 2.04712 0.00020 0.00000 0.00032 0.00032 2.04744 R23 2.04447 0.00036 0.00000 0.00098 0.00098 2.04545 R24 2.95379 0.00039 0.00000 0.00001 -0.00003 2.95376 R25 2.04401 0.00023 0.00000 0.00062 0.00062 2.04463 R26 2.04696 -0.00014 0.00000 -0.00030 -0.00030 2.04666 R27 3.40997 -0.00256 0.00000 -0.00407 -0.00373 3.40624 R28 2.75177 -0.00134 0.00000 -0.00720 -0.00734 2.74443 R29 2.05968 -0.00091 0.00000 -0.00732 -0.00722 2.05246 A1 2.07632 -0.00064 0.00000 -0.00040 -0.00042 2.07591 A2 2.38223 0.00008 0.00000 -0.00131 -0.00134 2.38090 A3 1.82329 0.00056 0.00000 0.00211 0.00213 1.82543 A4 2.17075 -0.00119 0.00000 -0.00149 -0.00149 2.16925 A5 2.25087 -0.00099 0.00000 -0.00867 -0.00867 2.24219 A6 1.86135 0.00218 0.00000 0.01011 0.01012 1.87148 A7 1.95694 -0.00102 0.00000 -0.00466 -0.00473 1.95221 A8 2.00037 -0.00005 0.00000 -0.00119 -0.00140 1.99897 A9 2.12221 -0.00036 0.00000 -0.00827 -0.00832 2.11389 A10 2.11504 0.00046 0.00000 0.00090 0.00073 2.11577 A11 1.95819 0.00012 0.00000 -0.00592 -0.00584 1.95235 A12 1.93399 -0.00065 0.00000 -0.00070 -0.00074 1.93325 A13 1.68067 -0.00002 0.00000 -0.00505 -0.00495 1.67571 A14 0.68249 0.00125 0.00000 -0.00632 -0.00598 0.67651 A15 1.96759 -0.00025 0.00000 -0.00469 -0.00468 1.96290 A16 1.97950 0.00039 0.00000 0.00553 0.00543 1.98494 A17 1.92505 0.00045 0.00000 0.01122 0.01107 1.93612 A18 2.34031 0.00033 0.00000 0.01658 0.01624 2.35655 A19 1.99355 -0.00001 0.00000 0.00881 0.00840 2.00195 A20 1.86462 -0.00066 0.00000 0.02178 0.02159 1.88621 A21 1.90458 0.00032 0.00000 -0.01210 -0.01199 1.89259 A22 2.39618 0.00001 0.00000 -0.00571 -0.00607 2.39011 A23 1.96740 0.00084 0.00000 0.00659 0.00641 1.97381 A24 1.94210 -0.00052 0.00000 -0.01581 -0.01580 1.92630 A25 1.77771 0.00003 0.00000 -0.01067 -0.01066 1.76705 A26 1.41810 0.00039 0.00000 -0.00171 -0.00157 1.41652 A27 1.99745 0.00061 0.00000 0.00419 0.00404 2.00148 A28 2.11816 -0.00045 0.00000 -0.00567 -0.00576 2.11241 A29 2.14981 -0.00020 0.00000 -0.00324 -0.00330 2.14650 A30 1.89041 -0.00029 0.00000 -0.00537 -0.00520 1.88521 A31 1.90162 0.00013 0.00000 0.00194 0.00217 1.90378 A32 1.92461 0.00065 0.00000 0.00918 0.00853 1.93314 A33 1.87921 0.00019 0.00000 -0.00014 -0.00026 1.87896 A34 1.93149 0.00010 0.00000 0.00036 0.00061 1.93210 A35 1.93523 -0.00079 0.00000 -0.00617 -0.00605 1.92919 A36 1.92977 -0.00040 0.00000 -0.00195 -0.00240 1.92736 A37 1.88014 0.00014 0.00000 0.00993 0.01009 1.89023 A38 1.92691 0.00020 0.00000 -0.00724 -0.00713 1.91979 A39 1.92516 -0.00011 0.00000 -0.00235 -0.00221 1.92295 A40 1.91784 0.00029 0.00000 0.00186 0.00196 1.91980 A41 1.88316 -0.00012 0.00000 -0.00013 -0.00018 1.88297 A42 2.32579 0.00079 0.00000 -0.01507 -0.01555 2.31024 A43 1.58354 0.00082 0.00000 -0.01835 -0.01843 1.56510 A44 1.94614 0.00042 0.00000 0.00508 0.00505 1.95119 A45 1.28942 -0.00132 0.00000 -0.02450 -0.02451 1.26491 A46 1.97862 -0.00124 0.00000 0.00095 0.00085 1.97947 A47 3.52968 0.00124 0.00000 -0.01326 -0.01338 3.51630 A48 1.65168 0.00099 0.00000 0.00856 0.00829 1.65997 A49 0.80564 0.00240 0.00000 0.01732 0.01741 0.82305 A50 0.96867 0.00248 0.00000 0.02634 0.02645 0.99513 A51 2.11344 0.00055 0.00000 0.00244 0.00233 2.11577 A52 1.80355 -0.00221 0.00000 -0.01124 -0.01117 1.79238 A53 1.89039 0.00077 0.00000 0.00994 0.01001 1.90040 A54 1.90259 0.00088 0.00000 -0.00172 -0.00181 1.90078 A55 1.75217 -0.00022 0.00000 -0.01358 -0.01349 1.73868 A56 3.69393 -0.00144 0.00000 -0.00130 -0.00116 3.69277 A57 4.13980 0.00034 0.00000 -0.01881 -0.01880 4.12100 A58 0.85873 0.00050 0.00000 0.01541 0.01536 0.87408 A59 1.10045 0.00007 0.00000 0.02024 0.02021 1.12067 D1 3.08575 0.00000 0.00000 -0.00016 -0.00004 3.08571 D2 -0.00924 -0.00013 0.00000 -0.00716 -0.00719 -0.01643 D3 -0.38817 -0.00066 0.00000 -0.04031 -0.03995 -0.42812 D4 -1.58068 0.00067 0.00000 0.00753 0.00727 -1.57341 D5 3.05083 -0.00032 0.00000 -0.00103 -0.00102 3.04980 D6 2.69419 -0.00052 0.00000 -0.03134 -0.03081 2.66338 D7 1.50168 0.00081 0.00000 0.01649 0.01641 1.51809 D8 -0.15000 -0.00018 0.00000 0.00793 0.00812 -0.14188 D9 -3.00879 0.00010 0.00000 0.00096 0.00100 -3.00779 D10 0.15355 0.00039 0.00000 0.00315 0.00307 0.15663 D11 0.79909 0.00034 0.00000 0.01521 0.01529 0.81438 D12 2.93306 -0.00001 0.00000 0.00481 0.00480 2.93786 D13 -1.20674 -0.00035 0.00000 0.02362 0.02360 -1.18314 D14 -2.36453 0.00003 0.00000 0.01301 0.01323 -2.35130 D15 -0.23056 -0.00032 0.00000 0.00262 0.00274 -0.22782 D16 1.91283 -0.00067 0.00000 0.02143 0.02154 1.93436 D17 3.07364 -0.00002 0.00000 -0.00869 -0.00869 3.06494 D18 0.85735 0.00075 0.00000 0.00277 0.00263 0.85998 D19 -1.14169 0.00045 0.00000 -0.00712 -0.00712 -1.14881 D20 -1.50654 0.00016 0.00000 -0.03145 -0.03146 -1.53801 D21 0.24841 -0.00027 0.00000 0.01984 0.01980 0.26821 D22 -1.96787 0.00050 0.00000 0.03129 0.03112 -1.93675 D23 2.31627 0.00020 0.00000 0.02141 0.02137 2.33765 D24 1.95142 -0.00009 0.00000 -0.00293 -0.00297 1.94845 D25 0.11592 -0.00013 0.00000 0.00094 0.00090 0.11682 D26 3.06216 -0.00037 0.00000 -0.02496 -0.02495 3.03721 D27 2.94257 -0.00005 0.00000 -0.02928 -0.02943 2.91314 D28 -0.39437 -0.00029 0.00000 -0.05518 -0.05528 -0.44965 D29 -0.79394 -0.00057 0.00000 -0.03248 -0.03238 -0.82632 D30 -2.89877 -0.00028 0.00000 -0.03466 -0.03456 -2.93333 D31 1.33213 -0.00034 0.00000 -0.03632 -0.03626 1.29587 D32 -3.00504 0.00000 0.00000 -0.02030 -0.02036 -3.02540 D33 1.17332 0.00029 0.00000 -0.02248 -0.02255 1.15077 D34 -0.87897 0.00023 0.00000 -0.02414 -0.02424 -0.90321 D35 1.04572 -0.00069 0.00000 -0.03319 -0.03308 1.01264 D36 -1.05911 -0.00040 0.00000 -0.03537 -0.03526 -1.09437 D37 -3.11140 -0.00046 0.00000 -0.03703 -0.03696 3.13483 D38 -0.13010 0.00041 0.00000 -0.05318 -0.05324 -0.18334 D39 -2.23493 0.00070 0.00000 -0.05537 -0.05542 -2.29035 D40 1.99596 0.00065 0.00000 -0.05702 -0.05712 1.93885 D41 -1.57721 -0.00018 0.00000 0.03064 0.03020 -1.54701 D42 -0.26299 -0.00078 0.00000 -0.01394 -0.01384 -0.27683 D43 1.26284 -0.00031 0.00000 -0.00872 -0.00873 1.25411 D44 0.47380 0.00008 0.00000 0.02304 0.02269 0.49649 D45 1.78801 -0.00052 0.00000 -0.02154 -0.02135 1.76667 D46 -2.96934 -0.00005 0.00000 -0.01632 -0.01624 -2.98558 D47 2.69966 0.00042 0.00000 0.03044 0.03007 2.72973 D48 -2.26931 -0.00018 0.00000 -0.01414 -0.01397 -2.28327 D49 -0.74347 0.00029 0.00000 -0.00892 -0.00886 -0.75234 D50 2.71948 -0.00062 0.00000 -0.02700 -0.02697 2.69251 D51 1.56855 -0.00056 0.00000 0.01427 0.01451 1.58305 D52 3.01882 -0.00031 0.00000 -0.01089 -0.01103 3.00779 D53 0.07657 -0.00003 0.00000 0.01583 0.01567 0.09224 D54 -1.07647 0.00027 0.00000 0.02042 0.02063 -1.05584 D55 2.26446 0.00054 0.00000 0.04714 0.04734 2.31181 D56 0.83286 0.00014 0.00000 0.01314 0.01311 0.84597 D57 -2.10940 0.00041 0.00000 0.03986 0.03982 -2.06957 D58 0.58797 0.00014 0.00000 0.03981 0.03970 0.62767 D59 -2.35428 0.00041 0.00000 0.06652 0.06641 -2.28787 D60 -3.10965 0.00001 0.00000 -0.04707 -0.04726 3.12628 D61 -1.07014 0.00015 0.00000 -0.04915 -0.04926 -1.11940 D62 1.05760 -0.00034 0.00000 -0.04972 -0.04991 1.00769 D63 -0.90601 0.00008 0.00000 -0.01515 -0.01516 -0.92117 D64 1.13350 0.00022 0.00000 -0.01723 -0.01716 1.11634 D65 -3.02195 -0.00026 0.00000 -0.01780 -0.01782 -3.03977 D66 1.17670 -0.00012 0.00000 -0.03711 -0.03718 1.13952 D67 -3.06697 0.00003 0.00000 -0.03919 -0.03918 -3.10615 D68 -0.93923 -0.00046 0.00000 -0.03976 -0.03983 -0.97907 D69 0.78415 -0.00005 0.00000 -0.04275 -0.04274 0.74141 D70 2.82366 0.00009 0.00000 -0.04482 -0.04474 2.77892 D71 -1.33179 -0.00040 0.00000 -0.04540 -0.04539 -1.37718 D72 1.39696 -0.00095 0.00000 -0.03685 -0.03697 1.35999 D73 -0.68897 0.00090 0.00000 -0.02160 -0.02167 -0.71065 D74 -2.81068 0.00016 0.00000 -0.03346 -0.03349 -2.84417 D75 -0.81860 -0.00080 0.00000 -0.02772 -0.02783 -0.84644 D76 -2.90454 0.00105 0.00000 -0.01247 -0.01254 -2.91708 D77 1.25694 0.00031 0.00000 -0.02434 -0.02436 1.23258 D78 -2.91914 -0.00156 0.00000 -0.02187 -0.02210 -2.94124 D79 1.27811 0.00030 0.00000 -0.00662 -0.00681 1.27131 D80 -0.84359 -0.00044 0.00000 -0.01849 -0.01862 -0.86221 D81 0.46966 0.00019 0.00000 -0.05044 -0.05026 0.41940 D82 2.30896 -0.00036 0.00000 -0.02084 -0.02098 2.28798 D83 -0.12002 0.00053 0.00000 0.05607 0.05605 -0.06397 D84 1.95775 0.00038 0.00000 0.06567 0.06565 2.02339 D85 -2.25142 0.00035 0.00000 0.06522 0.06528 -2.18614 D86 -2.21130 0.00040 0.00000 0.05660 0.05662 -2.15468 D87 -0.13353 0.00025 0.00000 0.06620 0.06621 -0.06732 D88 1.94049 0.00022 0.00000 0.06576 0.06584 2.00633 D89 1.98771 0.00061 0.00000 0.06054 0.06044 2.04815 D90 -2.21771 0.00046 0.00000 0.07014 0.07003 -2.14767 D91 -0.14368 0.00043 0.00000 0.06970 0.06966 -0.07402 D92 2.35988 0.00089 0.00000 -0.00223 -0.00173 2.35815 D93 1.89349 0.00115 0.00000 -0.00287 -0.00255 1.89094 D94 0.23571 -0.00005 0.00000 -0.00845 -0.00861 0.22710 D95 2.50491 -0.00028 0.00000 -0.01381 -0.01402 2.49090 D96 -2.67126 -0.00009 0.00000 0.02567 0.02571 -2.64554 D97 -0.40205 -0.00032 0.00000 0.02031 0.02031 -0.38174 D98 2.31506 0.00002 0.00000 -0.00714 -0.00745 2.30762 D99 2.10770 -0.00034 0.00000 -0.00787 -0.00803 2.09967 D100 2.67142 0.00004 0.00000 0.00941 0.00967 2.68110 D101 2.43372 -0.00019 0.00000 0.00660 0.00676 2.44049 D102 -1.63284 0.00072 0.00000 0.01589 0.01609 -1.61675 D103 -1.95767 0.00088 0.00000 0.01665 0.01696 -1.94071 D104 -1.87349 0.00048 0.00000 0.01432 0.01445 -1.85904 D105 -2.19831 0.00065 0.00000 0.01509 0.01532 -2.18300 D106 2.23154 0.00089 0.00000 0.00006 -0.00004 2.23150 D107 1.79319 0.00110 0.00000 0.00380 0.00375 1.79694 Item Value Threshold Converged? Maximum Force 0.006212 0.000450 NO RMS Force 0.000946 0.000300 NO Maximum Displacement 0.119202 0.001800 NO RMS Displacement 0.021429 0.001200 NO Predicted change in Energy=-7.476581D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.497637 0.978362 -1.416622 2 8 0 0.502043 5.477607 -1.043124 3 6 0 0.926073 4.378978 -0.806524 4 6 0 0.832117 2.050522 -1.008082 5 8 0 0.189337 3.216131 -1.296285 6 6 0 4.065235 3.887094 -1.264579 7 6 0 3.459929 4.388144 0.068705 8 6 0 3.494363 1.758833 -0.309417 9 6 0 4.136274 2.491781 -1.383764 10 1 0 4.673119 4.530669 -1.875765 11 1 0 4.448844 2.030241 -2.300305 12 1 0 3.434297 0.693722 -0.463814 13 1 0 3.495388 5.464583 0.147021 14 6 0 4.199850 2.144893 1.029578 15 1 0 3.709493 1.608818 1.833356 16 1 0 5.229925 1.814212 0.994909 17 6 0 4.127089 3.687738 1.269379 18 1 0 3.542621 3.900660 2.154663 19 1 0 5.122351 4.085835 1.424165 20 6 0 2.063371 3.838001 -0.173755 21 1 0 2.929425 3.836395 -1.754569 22 6 0 1.987560 2.391169 -0.073388 23 1 0 1.773525 1.987251 0.911845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.514724 0.000000 3 C 3.481375 1.201152 0.000000 4 C 1.195120 3.443122 2.339051 0.000000 5 O 2.262110 2.296987 1.461115 1.361937 0.000000 6 C 4.605605 3.908339 3.210312 3.727175 3.933673 7 C 4.754785 3.342481 2.680772 3.678225 3.732771 8 C 3.288678 4.829243 3.702484 2.767809 3.744439 9 C 3.940964 4.715806 3.768303 3.354593 4.013806 10 H 5.501304 4.357506 3.899569 4.653740 4.708301 11 H 4.183227 5.389070 4.489751 3.840699 4.534070 12 H 3.100457 5.640857 4.470990 2.984707 4.193486 13 H 5.617621 3.221292 2.947739 4.481415 4.250722 14 C 4.588144 5.392296 4.368068 3.937332 4.758298 15 H 4.612575 5.790458 4.731827 4.067943 4.976907 16 H 5.376679 6.318775 5.324127 4.838236 5.711609 17 C 5.265761 4.657494 3.877330 4.327140 4.723445 18 H 5.528637 4.685906 3.980419 4.557718 4.860261 19 H 6.254154 5.419575 4.761371 5.335206 5.700163 20 C 3.489095 2.425254 1.409433 2.325332 2.271299 21 H 3.767778 3.015280 2.281798 2.853994 2.846547 22 C 2.453604 3.559951 2.369732 1.524710 2.325865 23 H 2.840336 4.197756 3.064527 2.139245 2.982555 6 7 8 9 10 6 C 0.000000 7 C 1.547609 0.000000 8 C 2.401609 2.656584 0.000000 9 C 1.402194 2.482599 1.450340 0.000000 10 H 1.075760 2.296325 3.394995 2.165024 0.000000 11 H 2.160506 3.485666 2.224485 1.072738 2.546109 12 H 3.352153 3.732691 1.077918 2.138246 4.272054 13 H 2.192217 1.079867 3.733754 3.404642 2.520101 14 C 2.883841 2.550085 1.561941 2.438973 3.789053 15 H 3.861903 3.301656 2.158764 3.363277 4.819063 16 H 3.280034 3.258200 2.171752 2.704304 3.991233 17 C 2.542540 1.541846 2.571695 2.910252 3.301607 18 H 3.458977 2.143758 3.265186 3.854585 4.233117 19 H 2.895916 2.166174 3.327250 3.376066 3.359944 20 C 2.280300 1.520466 2.527664 2.751973 3.191772 21 H 1.238033 1.977420 2.593045 1.844442 1.880738 22 C 2.823732 2.485150 1.651064 2.518766 3.877918 23 H 3.687568 3.052725 2.122484 3.332709 4.758927 11 12 13 14 15 11 H 0.000000 12 H 2.487627 0.000000 13 H 4.323562 4.810194 0.000000 14 C 3.341147 2.218600 3.506496 0.000000 15 H 4.220355 2.487996 4.213845 1.083461 0.000000 16 H 3.393404 2.570535 4.129497 1.082408 1.748398 17 C 3.948857 3.528180 2.194518 1.563065 2.194167 18 H 4.915938 4.141571 2.545331 2.186432 2.320264 19 H 4.307059 4.233252 2.485770 2.184941 2.880837 20 C 3.671607 3.442392 2.190738 2.979793 3.421618 21 H 2.422531 3.434725 2.566584 3.496660 4.294626 22 C 3.338765 2.264245 3.430452 2.484232 2.685665 23 H 4.180561 2.514720 3.954947 2.434289 2.177238 16 17 18 19 20 16 H 0.000000 17 C 2.191275 0.000000 18 H 2.923233 1.081973 0.000000 19 H 2.314326 1.083045 1.750275 0.000000 20 C 3.935551 2.522725 2.759281 3.460076 0.000000 21 H 4.115963 3.255881 3.957554 3.869818 1.802505 22 C 3.462235 2.839313 3.108213 3.865420 1.452290 23 H 3.461726 2.925534 2.887115 3.985118 2.165136 21 22 23 21 H 0.000000 22 C 2.408767 0.000000 23 H 3.444590 1.086114 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.928179 2.301056 0.045671 2 8 0 -2.124600 -2.208705 -0.033123 3 6 0 -1.562257 -1.154924 -0.159937 4 6 0 -1.548652 1.184043 -0.145515 5 8 0 -2.337797 0.078318 -0.048089 6 6 0 1.217948 -0.777667 1.400270 7 6 0 1.107700 -1.357583 -0.030337 8 6 0 1.198218 1.289304 0.177583 9 6 0 1.344780 0.617718 1.454681 10 1 0 1.509414 -1.396913 2.230236 11 1 0 1.333332 1.137893 2.392793 12 1 0 1.165798 2.365178 0.235482 13 1 0 1.088566 -2.437272 -0.026189 14 6 0 2.314293 0.760658 -0.778747 15 1 0 2.194347 1.251365 -1.737240 16 1 0 3.281659 1.043402 -0.383947 17 6 0 2.219009 -0.791466 -0.936864 18 1 0 1.985492 -1.048566 -1.961576 19 1 0 3.168877 -1.248154 -0.687516 20 6 0 -0.235054 -0.723100 -0.356310 21 1 0 -0.011173 -0.632381 1.429935 22 6 0 -0.160074 0.712465 -0.562897 23 1 0 0.032832 1.043408 -1.579217 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2822601 0.8366379 0.6268554 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.2438120808 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.80D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\final project\Dielsalder_react_prod_ENDO_Qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.002213 0.002802 -0.002457 Ang= 0.50 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.538727895 A.U. after 15 cycles NFock= 15 Conv=0.57D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000031493 -0.000274808 -0.000250716 2 8 -0.000006312 0.000156763 -0.000211620 3 6 -0.000098221 -0.000221285 0.000354275 4 6 0.000023225 -0.000191701 0.000417989 5 8 -0.000287787 0.000280190 -0.000023759 6 6 0.001075245 0.000216456 0.000527723 7 6 -0.001492288 0.000028462 -0.000140153 8 6 0.000161676 0.000668025 -0.000128241 9 6 0.001065522 -0.000872892 0.000595109 10 1 0.000081908 -0.000099863 -0.000005344 11 1 -0.000408375 0.000038248 -0.000211865 12 1 -0.000115216 0.000068348 0.000099209 13 1 -0.000179449 -0.000957637 -0.000401187 14 6 -0.000093190 0.000198557 -0.000146759 15 1 -0.000206639 0.000022838 -0.000183265 16 1 -0.000075256 -0.000118489 0.000199152 17 6 -0.000074270 -0.000075521 -0.000248127 18 1 0.000184993 0.000121738 0.000085734 19 1 0.000055238 -0.000092080 -0.000215578 20 6 0.001498833 0.000575792 0.000189576 21 1 -0.001409211 0.000791559 0.000086882 22 6 0.000641097 -0.000134594 -0.000403492 23 1 -0.000373016 -0.000128105 0.000014459 ------------------------------------------------------------------- Cartesian Forces: Max 0.001498833 RMS 0.000465917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000860246 RMS 0.000206565 Search for a saddle point. Step number 119 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 106 108 109 110 111 112 114 115 117 118 119 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00850 -0.00071 0.00504 0.00706 0.01116 Eigenvalues --- 0.01434 0.01502 0.02014 0.02052 0.02376 Eigenvalues --- 0.02566 0.02848 0.02997 0.03487 0.03778 Eigenvalues --- 0.03979 0.04186 0.04249 0.04360 0.04479 Eigenvalues --- 0.05181 0.05213 0.06005 0.06238 0.06573 Eigenvalues --- 0.06983 0.07767 0.08059 0.08452 0.10665 Eigenvalues --- 0.11313 0.11530 0.12162 0.12456 0.13626 Eigenvalues --- 0.15295 0.16288 0.17542 0.19308 0.20182 Eigenvalues --- 0.22957 0.23344 0.23691 0.25118 0.25717 Eigenvalues --- 0.27116 0.28017 0.28217 0.29385 0.29571 Eigenvalues --- 0.29676 0.30081 0.30735 0.31181 0.34353 Eigenvalues --- 0.35227 0.35654 0.35791 0.36395 0.45391 Eigenvalues --- 0.57629 0.85707 0.874021000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R27 D28 D21 D41 D27 1 0.28600 -0.23598 0.22037 0.21774 -0.20035 D22 D23 D44 R21 D20 1 0.18232 0.17646 0.17297 -0.16482 -0.15596 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00099 0.00147 -0.00051 -0.00850 2 R2 0.00072 0.00368 0.00063 -0.00071 3 R3 -0.02416 0.00381 0.00019 0.00504 4 R4 0.01072 0.00289 -0.00015 0.00706 5 R5 -0.01787 0.00619 0.00009 0.01116 6 R6 0.00266 0.00850 0.00010 0.01434 7 R7 -0.00866 -0.01015 0.00026 0.01502 8 R8 -0.02269 0.03759 0.00013 0.02014 9 R9 0.00078 -0.00006 0.00005 0.02052 10 R10 -0.00809 0.00501 0.00017 0.02376 11 R11 0.00358 -0.02423 0.00000 0.02566 12 R12 -0.02596 -0.01749 -0.00004 0.02848 13 R13 -0.24338 -0.03479 -0.00034 0.02997 14 R14 -0.00785 -0.05352 -0.00010 0.03487 15 R15 0.01136 0.00481 0.00015 0.03778 16 R16 -0.04098 0.00597 -0.00003 0.03979 17 R17 -0.21933 0.10124 -0.00007 0.04186 18 R18 -0.17514 0.01388 0.00008 0.04249 19 R19 0.00091 0.00152 -0.00005 0.04360 20 R20 -0.27688 -0.03669 0.00002 0.04479 21 R21 -0.23278 -0.16482 -0.00006 0.05181 22 R22 0.00159 0.00071 -0.00017 0.05213 23 R23 0.00166 -0.00156 0.00014 0.06005 24 R24 -0.05468 0.00882 0.00004 0.06238 25 R25 0.00166 -0.00030 -0.00004 0.06573 26 R26 0.00163 -0.00056 -0.00092 0.06983 27 R27 -0.05138 0.28600 -0.00001 0.07767 28 R28 0.07852 -0.03635 -0.00002 0.08059 29 R29 -0.04226 0.00302 -0.00016 0.08452 30 A1 -0.01401 0.00050 -0.00107 0.10665 31 A2 -0.01271 -0.00405 -0.00010 0.11313 32 A3 0.02610 0.00439 -0.00069 0.11530 33 A4 -0.01311 0.00976 -0.00010 0.12162 34 A5 -0.00606 0.00361 0.00041 0.12456 35 A6 0.01877 -0.01273 0.00041 0.13626 36 A7 -0.00054 0.00389 -0.00063 0.15295 37 A8 -0.02156 -0.01621 -0.00018 0.16288 38 A9 0.02092 -0.01562 -0.00108 0.17542 39 A10 0.00158 -0.03944 0.00019 0.19308 40 A11 -0.02042 -0.02390 0.00041 0.20182 41 A12 0.00051 0.06576 0.00108 0.22957 42 A13 0.12223 -0.01667 -0.00024 0.23344 43 A14 0.10142 -0.11297 -0.00019 0.23691 44 A15 -0.02606 0.00398 -0.00053 0.25118 45 A16 0.05251 -0.02414 0.00008 0.25717 46 A17 -0.11082 -0.00510 0.00058 0.27116 47 A18 0.04653 0.06586 -0.00004 0.28017 48 A19 -0.01828 0.01721 -0.00006 0.28217 49 A20 0.04792 0.02612 -0.00002 0.29385 50 A21 0.13471 -0.05053 -0.00010 0.29571 51 A22 0.14630 -0.02896 0.00011 0.29676 52 A23 -0.04130 0.00226 0.00005 0.30081 53 A24 -0.04444 0.00416 0.00004 0.30735 54 A25 -0.07670 -0.00427 -0.00022 0.31181 55 A26 -0.09460 0.02197 -0.00035 0.34353 56 A27 -0.01842 0.00898 -0.00001 0.35227 57 A28 0.00865 -0.01379 -0.00001 0.35654 58 A29 0.01423 -0.00261 0.00004 0.35791 59 A30 0.02035 -0.01431 -0.00010 0.36395 60 A31 0.00164 -0.00473 0.00017 0.45391 61 A32 -0.03613 0.01757 0.00051 0.57629 62 A33 -0.00611 -0.00317 -0.00013 0.85707 63 A34 0.00410 -0.01393 0.00046 0.87402 64 A35 0.01705 0.01734 0.000001000.00000 65 A36 0.01156 -0.02147 0.000001000.00000 66 A37 -0.01192 -0.01614 0.000001000.00000 67 A38 0.00477 0.02961 0.000001000.00000 68 A39 -0.00191 -0.01986 0.000001000.00000 69 A40 -0.00494 0.02456 0.000001000.00000 70 A41 0.00212 0.00335 0.000001000.00000 71 A42 0.02495 -0.07106 0.000001000.00000 72 A43 -0.07285 -0.12397 0.000001000.00000 73 A44 -0.03281 0.00424 0.000001000.00000 74 A45 -0.07832 -0.08833 0.000001000.00000 75 A46 -0.03890 0.00830 0.000001000.00000 76 A47 -0.10566 -0.11973 0.000001000.00000 77 A48 0.00405 -0.00148 0.000001000.00000 78 A49 0.03382 -0.02661 0.000001000.00000 79 A50 0.06472 0.00697 0.000001000.00000 80 A51 -0.10059 -0.03612 0.000001000.00000 81 A52 -0.01393 0.02821 0.000001000.00000 82 A53 0.04870 0.01761 0.000001000.00000 83 A54 -0.00169 0.00180 0.000001000.00000 84 A55 0.02627 -0.04795 0.000001000.00000 85 A56 0.03477 0.04582 0.000001000.00000 86 A57 -0.06870 -0.06989 0.000001000.00000 87 A58 -0.03715 0.04436 0.000001000.00000 88 A59 -0.00014 0.06480 0.000001000.00000 89 D1 -0.00305 -0.02604 0.000001000.00000 90 D2 0.00993 -0.04329 0.000001000.00000 91 D3 -0.18548 -0.14143 0.000001000.00000 92 D4 0.00911 0.07838 0.000001000.00000 93 D5 0.00507 0.07985 0.000001000.00000 94 D6 -0.20168 -0.11929 0.000001000.00000 95 D7 -0.00708 0.10052 0.000001000.00000 96 D8 -0.01113 0.10199 0.000001000.00000 97 D9 -0.01594 -0.00294 0.000001000.00000 98 D10 0.00146 -0.03089 0.000001000.00000 99 D11 0.08978 0.05225 0.000001000.00000 100 D12 0.01144 0.05560 0.000001000.00000 101 D13 0.08014 0.12549 0.000001000.00000 102 D14 0.07132 0.08184 0.000001000.00000 103 D15 -0.00703 0.08519 0.000001000.00000 104 D16 0.06167 0.15508 0.000001000.00000 105 D17 -0.02609 -0.00461 0.000001000.00000 106 D18 0.02360 -0.04266 0.000001000.00000 107 D19 0.08915 -0.04852 0.000001000.00000 108 D20 0.02187 -0.15596 0.000001000.00000 109 D21 -0.02875 0.22037 0.000001000.00000 110 D22 0.02094 0.18232 0.000001000.00000 111 D23 0.08649 0.17646 0.000001000.00000 112 D24 0.01921 0.06902 0.000001000.00000 113 D25 -0.03694 0.01971 0.000001000.00000 114 D26 -0.01393 -0.01593 0.000001000.00000 115 D27 -0.03008 -0.20035 0.000001000.00000 116 D28 -0.00707 -0.23598 0.000001000.00000 117 D29 -0.03112 0.05567 0.000001000.00000 118 D30 -0.02828 0.10323 0.000001000.00000 119 D31 -0.02657 0.09192 0.000001000.00000 120 D32 0.01563 0.03261 0.000001000.00000 121 D33 0.01847 0.08017 0.000001000.00000 122 D34 0.02018 0.06886 0.000001000.00000 123 D35 0.05826 0.06638 0.000001000.00000 124 D36 0.06110 0.11394 0.000001000.00000 125 D37 0.06281 0.10263 0.000001000.00000 126 D38 0.09698 -0.09266 0.000001000.00000 127 D39 0.09982 -0.04510 0.000001000.00000 128 D40 0.10153 -0.05641 0.000001000.00000 129 D41 0.13071 0.21774 0.000001000.00000 130 D42 -0.07531 -0.01588 0.000001000.00000 131 D43 -0.06106 -0.00716 0.000001000.00000 132 D44 0.19228 0.17297 0.000001000.00000 133 D45 -0.01375 -0.06065 0.000001000.00000 134 D46 0.00051 -0.05193 0.000001000.00000 135 D47 0.10519 0.15407 0.000001000.00000 136 D48 -0.10084 -0.07955 0.000001000.00000 137 D49 -0.08658 -0.07083 0.000001000.00000 138 D50 -0.06066 -0.09559 0.000001000.00000 139 D51 -0.15014 0.06981 0.000001000.00000 140 D52 0.02442 -0.01240 0.000001000.00000 141 D53 0.00181 0.02556 0.000001000.00000 142 D54 -0.00512 0.02521 0.000001000.00000 143 D55 -0.02773 0.06317 0.000001000.00000 144 D56 -0.00915 0.00922 0.000001000.00000 145 D57 -0.03175 0.04718 0.000001000.00000 146 D58 -0.03093 0.07495 0.000001000.00000 147 D59 -0.05353 0.11291 0.000001000.00000 148 D60 0.00218 -0.01942 0.000001000.00000 149 D61 0.00703 -0.03361 0.000001000.00000 150 D62 0.00616 -0.00381 0.000001000.00000 151 D63 -0.01467 0.02583 0.000001000.00000 152 D64 -0.00982 0.01164 0.000001000.00000 153 D65 -0.01069 0.04143 0.000001000.00000 154 D66 -0.13088 0.02924 0.000001000.00000 155 D67 -0.12603 0.01504 0.000001000.00000 156 D68 -0.12690 0.04484 0.000001000.00000 157 D69 -0.12902 0.00131 0.000001000.00000 158 D70 -0.12416 -0.01289 0.000001000.00000 159 D71 -0.12503 0.01691 0.000001000.00000 160 D72 -0.05339 -0.04882 0.000001000.00000 161 D73 0.03979 -0.06311 0.000001000.00000 162 D74 -0.02360 -0.08320 0.000001000.00000 163 D75 -0.09488 -0.03779 0.000001000.00000 164 D76 -0.00170 -0.05209 0.000001000.00000 165 D77 -0.06509 -0.07218 0.000001000.00000 166 D78 0.01427 -0.03993 0.000001000.00000 167 D79 0.10745 -0.05422 0.000001000.00000 168 D80 0.04406 -0.07431 0.000001000.00000 169 D81 0.01546 -0.12733 0.000001000.00000 170 D82 0.00895 -0.07009 0.000001000.00000 171 D83 0.01998 -0.03379 0.000001000.00000 172 D84 0.01130 -0.08010 0.000001000.00000 173 D85 0.00968 -0.07302 0.000001000.00000 174 D86 0.01537 -0.01822 0.000001000.00000 175 D87 0.00670 -0.06453 0.000001000.00000 176 D88 0.00507 -0.05745 0.000001000.00000 177 D89 0.00940 -0.01649 0.000001000.00000 178 D90 0.00073 -0.06280 0.000001000.00000 179 D91 -0.00090 -0.05572 0.000001000.00000 180 D92 0.08588 0.00688 0.000001000.00000 181 D93 0.09512 -0.02064 0.000001000.00000 182 D94 0.00732 -0.11541 0.000001000.00000 183 D95 -0.12361 -0.14003 0.000001000.00000 184 D96 0.14663 0.07791 0.000001000.00000 185 D97 0.01570 0.05328 0.000001000.00000 186 D98 -0.13670 -0.12361 0.000001000.00000 187 D99 -0.14630 -0.11239 0.000001000.00000 188 D100 0.09034 0.02251 0.000001000.00000 189 D101 0.10938 0.00493 0.000001000.00000 190 D102 -0.00156 -0.02354 0.000001000.00000 191 D103 -0.01119 -0.00949 0.000001000.00000 192 D104 0.01700 -0.03254 0.000001000.00000 193 D105 0.00736 -0.01849 0.000001000.00000 194 D106 -0.07854 -0.06056 0.000001000.00000 195 D107 -0.10524 -0.03821 0.000001000.00000 RFO step: Lambda0=3.046658437D-05 Lambda=-1.09608254D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05738263 RMS(Int)= 0.00265025 Iteration 2 RMS(Cart)= 0.00314140 RMS(Int)= 0.00068640 Iteration 3 RMS(Cart)= 0.00000308 RMS(Int)= 0.00068639 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00068639 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25845 0.00032 0.00000 0.00280 0.00280 2.26125 R2 2.26985 0.00019 0.00000 0.00321 0.00321 2.27306 R3 2.76111 0.00005 0.00000 0.00722 0.00710 2.76821 R4 2.66344 0.00005 0.00000 0.00401 0.00429 2.66773 R5 2.57369 0.00036 0.00000 -0.00314 -0.00354 2.57014 R6 2.88128 0.00006 0.00000 -0.00027 -0.00028 2.88100 R7 2.92456 0.00018 0.00000 -0.00432 -0.00421 2.92034 R8 2.64976 0.00045 0.00000 0.01006 0.00988 2.65964 R9 2.03289 -0.00001 0.00000 0.00039 0.00039 2.03328 R10 2.04065 -0.00057 0.00000 -0.01603 -0.01564 2.02501 R11 2.91367 -0.00015 0.00000 -0.00089 -0.00081 2.91286 R12 2.87326 -0.00086 0.00000 -0.03620 -0.03554 2.83772 R13 3.73678 0.00026 0.00000 -0.01219 -0.01248 3.72430 R14 2.74075 -0.00028 0.00000 -0.00143 -0.00174 2.73900 R15 2.03697 0.00004 0.00000 -0.00435 -0.00416 2.03281 R16 2.95164 -0.00047 0.00000 -0.00634 -0.00629 2.94535 R17 3.12006 0.00000 0.00000 -0.04385 -0.04432 3.07574 R18 4.01091 0.00006 0.00000 0.03485 0.03393 4.04484 R19 2.02718 0.00005 0.00000 0.00091 0.00091 2.02809 R20 4.75213 -0.00009 0.00000 -0.00814 -0.00807 4.74406 R21 4.85014 -0.00045 0.00000 -0.05858 -0.05869 4.79145 R22 2.04744 -0.00005 0.00000 -0.00091 -0.00091 2.04653 R23 2.04545 -0.00004 0.00000 -0.00066 -0.00066 2.04480 R24 2.95376 -0.00023 0.00000 -0.00669 -0.00655 2.94722 R25 2.04463 -0.00001 0.00000 -0.00022 -0.00022 2.04441 R26 2.04666 -0.00001 0.00000 0.00073 0.00073 2.04739 R27 3.40624 -0.00042 0.00000 0.06222 0.06250 3.46874 R28 2.74443 0.00030 0.00000 0.01707 0.01756 2.76199 R29 2.05246 0.00002 0.00000 0.00153 0.00248 2.05494 A1 2.07591 -0.00006 0.00000 -0.00801 -0.00770 2.06821 A2 2.38090 0.00002 0.00000 -0.00167 -0.00141 2.37948 A3 1.82543 0.00004 0.00000 0.00933 0.00876 1.83418 A4 2.16925 0.00002 0.00000 0.00512 0.00558 2.17483 A5 2.24219 -0.00001 0.00000 -0.00311 -0.00265 2.23954 A6 1.87148 0.00000 0.00000 -0.00152 -0.00267 1.86881 A7 1.95221 -0.00002 0.00000 -0.00670 -0.00831 1.94390 A8 1.99897 -0.00004 0.00000 -0.01262 -0.01315 1.98582 A9 2.11389 0.00019 0.00000 0.01297 0.01271 2.12660 A10 2.11577 -0.00010 0.00000 -0.01411 -0.01429 2.10148 A11 1.95235 0.00004 0.00000 -0.00117 -0.00118 1.95118 A12 1.93325 -0.00053 0.00000 -0.03436 -0.03541 1.89784 A13 1.67571 0.00057 0.00000 0.03268 0.03383 1.70954 A14 0.67651 0.00083 0.00000 0.01310 0.01413 0.69064 A15 1.96290 0.00009 0.00000 -0.00208 -0.00141 1.96149 A16 1.98494 -0.00015 0.00000 -0.01269 -0.01305 1.97188 A17 1.93612 0.00001 0.00000 0.02081 0.02005 1.95617 A18 2.35655 0.00017 0.00000 0.01497 0.01323 2.36978 A19 2.00195 -0.00009 0.00000 -0.00653 -0.00674 1.99521 A20 1.88621 -0.00008 0.00000 0.00857 0.00846 1.89467 A21 1.89259 0.00033 0.00000 0.00554 0.00596 1.89855 A22 2.39011 0.00032 0.00000 0.00871 0.00779 2.39790 A23 1.97381 0.00009 0.00000 0.00240 0.00312 1.97693 A24 1.92630 -0.00008 0.00000 -0.00426 -0.00419 1.92210 A25 1.76705 -0.00017 0.00000 -0.00516 -0.00616 1.76089 A26 1.41652 -0.00014 0.00000 0.01933 0.01873 1.43526 A27 2.00148 -0.00015 0.00000 0.00258 0.00205 2.00353 A28 2.11241 -0.00001 0.00000 -0.00165 -0.00139 2.11102 A29 2.14650 0.00011 0.00000 -0.00152 -0.00125 2.14525 A30 1.88521 0.00001 0.00000 -0.01646 -0.01559 1.86962 A31 1.90378 -0.00005 0.00000 0.01328 0.01408 1.91786 A32 1.93314 -0.00005 0.00000 -0.00100 -0.00377 1.92937 A33 1.87896 -0.00001 0.00000 -0.00112 -0.00152 1.87743 A34 1.93210 -0.00002 0.00000 0.00166 0.00214 1.93424 A35 1.92919 0.00011 0.00000 0.00340 0.00439 1.93358 A36 1.92736 0.00020 0.00000 0.00329 0.00046 1.92783 A37 1.89023 -0.00017 0.00000 0.01478 0.01552 1.90575 A38 1.91979 0.00005 0.00000 -0.01632 -0.01548 1.90431 A39 1.92295 -0.00002 0.00000 0.00429 0.00500 1.92795 A40 1.91980 -0.00010 0.00000 -0.00549 -0.00472 1.91508 A41 1.88297 0.00004 0.00000 -0.00040 -0.00078 1.88219 A42 2.31024 0.00010 0.00000 -0.02611 -0.02863 2.28161 A43 1.56510 -0.00036 0.00000 -0.06641 -0.06691 1.49819 A44 1.95119 0.00003 0.00000 -0.01152 -0.01278 1.93842 A45 1.26491 0.00039 0.00000 -0.01466 -0.01527 1.24964 A46 1.97947 -0.00012 0.00000 0.00500 0.00229 1.98176 A47 3.51630 -0.00033 0.00000 -0.07793 -0.07969 3.43661 A48 1.65997 -0.00016 0.00000 -0.04804 -0.04729 1.61268 A49 0.82305 -0.00027 0.00000 -0.01506 -0.01493 0.80812 A50 0.99513 -0.00030 0.00000 -0.00904 -0.00913 0.98600 A51 2.11577 0.00008 0.00000 -0.02608 -0.02584 2.08993 A52 1.79238 -0.00004 0.00000 0.00230 0.00224 1.79461 A53 1.90040 -0.00017 0.00000 -0.02316 -0.02263 1.87777 A54 1.90078 0.00011 0.00000 0.01095 0.01063 1.91141 A55 1.73868 0.00003 0.00000 0.04557 0.04557 1.78425 A56 3.69277 -0.00020 0.00000 -0.02086 -0.02039 3.67238 A57 4.12100 0.00012 0.00000 0.02488 0.02527 4.14627 A58 0.87408 -0.00002 0.00000 -0.03641 -0.03632 0.83777 A59 1.12067 0.00000 0.00000 -0.01998 -0.02005 1.10062 D1 3.08571 -0.00009 0.00000 -0.09866 -0.09800 2.98771 D2 -0.01643 -0.00001 0.00000 -0.09137 -0.09122 -0.10765 D3 -0.42812 0.00012 0.00000 -0.05934 -0.05822 -0.48634 D4 -1.57341 -0.00003 0.00000 0.01715 0.01723 -1.55618 D5 3.04980 0.00012 0.00000 0.06519 0.06452 3.11432 D6 2.66338 0.00001 0.00000 -0.06873 -0.06698 2.59640 D7 1.51809 -0.00015 0.00000 0.00776 0.00846 1.52656 D8 -0.14188 0.00001 0.00000 0.05580 0.05576 -0.08612 D9 -3.00779 0.00003 0.00000 0.11208 0.11174 -2.89605 D10 0.15663 0.00001 0.00000 0.09058 0.08987 0.24649 D11 0.81438 -0.00017 0.00000 -0.07585 -0.07565 0.73873 D12 2.93786 -0.00001 0.00000 -0.07595 -0.07601 2.86185 D13 -1.18314 -0.00012 0.00000 -0.10083 -0.10128 -1.28442 D14 -2.35130 -0.00016 0.00000 -0.05302 -0.05256 -2.40386 D15 -0.22782 0.00001 0.00000 -0.05312 -0.05292 -0.28074 D16 1.93436 -0.00011 0.00000 -0.07800 -0.07819 1.85617 D17 3.06494 0.00006 0.00000 -0.00386 -0.00426 3.06069 D18 0.85998 0.00032 0.00000 0.02649 0.02492 0.88491 D19 -1.14881 0.00020 0.00000 -0.00179 -0.00180 -1.15061 D20 -1.53801 -0.00008 0.00000 -0.03887 -0.03851 -1.57652 D21 0.26821 -0.00009 0.00000 0.04124 0.04127 0.30948 D22 -1.93675 0.00017 0.00000 0.07159 0.07045 -1.86629 D23 2.33765 0.00005 0.00000 0.04331 0.04373 2.38138 D24 1.94845 -0.00023 0.00000 0.00622 0.00702 1.95546 D25 0.11682 -0.00023 0.00000 0.02263 0.02236 0.13918 D26 3.03721 -0.00045 0.00000 0.01962 0.01941 3.05662 D27 2.91314 -0.00002 0.00000 -0.01664 -0.01657 2.89657 D28 -0.44965 -0.00023 0.00000 -0.01965 -0.01952 -0.46917 D29 -0.82632 -0.00039 0.00000 -0.11430 -0.11374 -0.94006 D30 -2.93333 -0.00038 0.00000 -0.13087 -0.13016 -3.06349 D31 1.29587 -0.00036 0.00000 -0.12981 -0.12939 1.16648 D32 -3.02540 -0.00010 0.00000 -0.08411 -0.08434 -3.10974 D33 1.15077 -0.00009 0.00000 -0.10068 -0.10076 1.05001 D34 -0.90321 -0.00006 0.00000 -0.09962 -0.09999 -1.00320 D35 1.01264 0.00002 0.00000 -0.08255 -0.08223 0.93041 D36 -1.09437 0.00003 0.00000 -0.09912 -0.09865 -1.19302 D37 3.13483 0.00006 0.00000 -0.09806 -0.09788 3.03695 D38 -0.18334 0.00018 0.00000 -0.14410 -0.14479 -0.32812 D39 -2.29035 0.00019 0.00000 -0.16067 -0.16120 -2.45155 D40 1.93885 0.00022 0.00000 -0.15961 -0.16043 1.77842 D41 -1.54701 -0.00033 0.00000 0.07257 0.07152 -1.47549 D42 -0.27683 -0.00051 0.00000 -0.02552 -0.02557 -0.30240 D43 1.25411 -0.00031 0.00000 -0.05601 -0.05597 1.19814 D44 0.49649 -0.00002 0.00000 0.08477 0.08405 0.58053 D45 1.76667 -0.00021 0.00000 -0.01333 -0.01304 1.75363 D46 -2.98558 -0.00001 0.00000 -0.04381 -0.04344 -3.02902 D47 2.72973 -0.00001 0.00000 0.08922 0.08834 2.81808 D48 -2.28327 -0.00020 0.00000 -0.00888 -0.00874 -2.29201 D49 -0.75234 0.00000 0.00000 -0.03936 -0.03914 -0.79147 D50 2.69251 -0.00034 0.00000 -0.03377 -0.03230 2.66022 D51 1.58305 -0.00021 0.00000 0.05283 0.05360 1.63665 D52 3.00779 -0.00014 0.00000 -0.01828 -0.01832 2.98946 D53 0.09224 0.00010 0.00000 -0.01520 -0.01530 0.07694 D54 -1.05584 -0.00015 0.00000 -0.01296 -0.01231 -1.06814 D55 2.31181 0.00009 0.00000 -0.00988 -0.00928 2.30252 D56 0.84597 -0.00023 0.00000 -0.01237 -0.01266 0.83331 D57 -2.06957 0.00001 0.00000 -0.00929 -0.00964 -2.07921 D58 0.62767 -0.00030 0.00000 0.03012 0.03000 0.65767 D59 -2.28787 -0.00006 0.00000 0.03319 0.03302 -2.25485 D60 3.12628 0.00018 0.00000 -0.08751 -0.08779 3.03849 D61 -1.11940 0.00015 0.00000 -0.09076 -0.09076 -1.21015 D62 1.00769 0.00022 0.00000 -0.07837 -0.07831 0.92937 D63 -0.92117 0.00007 0.00000 -0.08750 -0.08756 -1.00874 D64 1.11634 0.00004 0.00000 -0.09075 -0.09053 1.02581 D65 -3.03977 0.00011 0.00000 -0.07836 -0.07808 -3.11785 D66 1.13952 -0.00009 0.00000 -0.09448 -0.09471 1.04481 D67 -3.10615 -0.00012 0.00000 -0.09772 -0.09768 3.07935 D68 -0.97907 -0.00005 0.00000 -0.08534 -0.08524 -1.06430 D69 0.74141 -0.00011 0.00000 -0.10375 -0.10343 0.63797 D70 2.77892 -0.00014 0.00000 -0.10700 -0.10640 2.67252 D71 -1.37718 -0.00007 0.00000 -0.09461 -0.09396 -1.47114 D72 1.35999 0.00015 0.00000 -0.04906 -0.04924 1.31075 D73 -0.71065 0.00005 0.00000 -0.04302 -0.04293 -0.75358 D74 -2.84417 0.00000 0.00000 -0.05676 -0.05685 -2.90102 D75 -0.84644 0.00008 0.00000 -0.04175 -0.04200 -0.88844 D76 -2.91708 -0.00002 0.00000 -0.03571 -0.03569 -2.95276 D77 1.23258 -0.00007 0.00000 -0.04945 -0.04961 1.18298 D78 -2.94124 0.00011 0.00000 -0.03982 -0.04044 -2.98168 D79 1.27131 0.00001 0.00000 -0.03378 -0.03413 1.23718 D80 -0.86221 -0.00004 0.00000 -0.04752 -0.04805 -0.91026 D81 0.41940 0.00010 0.00000 -0.07922 -0.07971 0.33969 D82 2.28798 -0.00010 0.00000 -0.04443 -0.04525 2.24273 D83 -0.06397 0.00024 0.00000 0.12873 0.12873 0.06477 D84 2.02339 0.00014 0.00000 0.15190 0.15163 2.17503 D85 -2.18614 0.00011 0.00000 0.15065 0.15082 -2.03533 D86 -2.15468 0.00027 0.00000 0.14892 0.14925 -2.00543 D87 -0.06732 0.00016 0.00000 0.17209 0.17215 0.10483 D88 2.00633 0.00014 0.00000 0.17084 0.17133 2.17766 D89 2.04815 0.00021 0.00000 0.14707 0.14694 2.19509 D90 -2.14767 0.00011 0.00000 0.17023 0.16984 -1.97784 D91 -0.07402 0.00008 0.00000 0.16899 0.16902 0.09500 D92 2.35815 0.00014 0.00000 0.00620 0.00730 2.36545 D93 1.89094 0.00009 0.00000 -0.00304 -0.00219 1.88875 D94 0.22710 0.00000 0.00000 -0.00540 -0.00558 0.22151 D95 2.49090 0.00013 0.00000 -0.02904 -0.02919 2.46171 D96 -2.64554 -0.00004 0.00000 0.09993 0.10050 -2.54504 D97 -0.38174 0.00010 0.00000 0.07629 0.07689 -0.30485 D98 2.30762 0.00009 0.00000 -0.02710 -0.02763 2.27998 D99 2.09967 0.00008 0.00000 -0.01433 -0.01449 2.08519 D100 2.68110 0.00012 0.00000 0.03403 0.03486 2.71595 D101 2.44049 0.00018 0.00000 0.03200 0.03289 2.47337 D102 -1.61675 0.00036 0.00000 0.04993 0.05023 -1.56653 D103 -1.94071 0.00029 0.00000 0.04648 0.04715 -1.89356 D104 -1.85904 0.00036 0.00000 0.04048 0.04084 -1.81820 D105 -2.18300 0.00029 0.00000 0.03703 0.03776 -2.14523 D106 2.23150 0.00002 0.00000 -0.01567 -0.01563 2.21587 D107 1.79694 0.00000 0.00000 -0.01261 -0.01207 1.78487 Item Value Threshold Converged? Maximum Force 0.000860 0.000450 NO RMS Force 0.000207 0.000300 YES Maximum Displacement 0.329951 0.001800 NO RMS Displacement 0.057268 0.001200 NO Predicted change in Energy=-8.113794D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.626170 0.997080 -1.566559 2 8 0 0.507544 5.461694 -1.037592 3 6 0 0.922346 4.364565 -0.770958 4 6 0 0.878634 2.047979 -1.053015 5 8 0 0.187863 3.199360 -1.269639 6 6 0 4.031366 3.895660 -1.261268 7 6 0 3.431432 4.384089 0.076533 8 6 0 3.481162 1.763141 -0.290589 9 6 0 4.123685 2.495034 -1.364047 10 1 0 4.654430 4.528519 -1.868713 11 1 0 4.450864 2.028677 -2.273588 12 1 0 3.426585 0.700641 -0.449578 13 1 0 3.449209 5.452732 0.153931 14 6 0 4.167904 2.150073 1.054011 15 1 0 3.605103 1.674710 1.847817 16 1 0 5.173224 1.750826 1.082076 17 6 0 4.182270 3.699027 1.235368 18 1 0 3.717224 3.974438 2.172539 19 1 0 5.205214 4.055435 1.255039 20 6 0 2.046458 3.832255 -0.103182 21 1 0 2.871669 3.871745 -1.742335 22 6 0 1.989519 2.372407 -0.060562 23 1 0 1.709990 1.941551 0.897940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.497405 0.000000 3 C 3.472846 1.202849 0.000000 4 C 1.196602 3.433860 2.334103 0.000000 5 O 2.265019 2.296562 1.464872 1.360062 0.000000 6 C 4.482225 3.862618 3.182182 3.660193 3.906075 7 C 4.694793 3.309324 2.648421 3.640064 3.706279 8 C 3.219616 4.804134 3.680448 2.726825 3.723853 9 C 3.810182 4.688722 3.754393 3.290434 3.999460 10 H 5.365560 4.331078 3.893635 4.590759 4.698486 11 H 4.023974 5.372436 4.490513 3.775049 4.533386 12 H 3.029497 5.615531 4.449589 2.944743 4.171980 13 H 5.548196 3.173830 2.902510 4.433612 4.211961 14 C 4.554191 5.360958 4.332220 3.907592 4.726635 15 H 4.581615 5.679939 4.614162 3.998474 4.870383 16 H 5.315929 6.327092 5.323094 4.805249 5.699354 17 C 5.272302 4.666578 3.885279 4.344729 4.741310 18 H 5.692112 4.776914 4.077709 4.708825 4.990563 19 H 6.187294 5.413116 4.747966 5.298706 5.681609 20 C 3.492408 2.428261 1.411703 2.334446 2.283759 21 H 3.651967 2.934908 2.233003 2.788094 2.806841 22 C 2.453217 3.562939 2.369012 1.524560 2.322000 23 H 2.853148 4.193276 3.045751 2.123371 2.932125 6 7 8 9 10 6 C 0.000000 7 C 1.545379 0.000000 8 C 2.406778 2.647002 0.000000 9 C 1.407423 2.474473 1.449419 0.000000 10 H 1.075968 2.302295 3.393279 2.161351 0.000000 11 H 2.164809 3.479982 2.223312 1.073219 2.540585 12 H 3.351530 3.720834 1.075715 2.131208 4.263120 13 H 2.183156 1.071589 3.716409 3.392220 2.529391 14 C 2.902798 2.547289 1.558614 2.442940 3.799477 15 H 3.844572 3.241658 2.143820 3.355284 4.801865 16 H 3.375709 3.313462 2.178861 2.763855 4.085569 17 C 2.508910 1.541417 2.562762 2.865308 3.247508 18 H 3.449047 2.154700 3.318517 3.855034 4.185340 19 H 2.781231 2.154807 3.258210 3.234837 3.207023 20 C 2.298923 1.501656 2.524822 2.773592 3.225430 21 H 1.255745 1.970815 2.631588 1.898941 1.904090 22 C 2.816227 2.478866 1.627610 2.503752 3.875561 23 H 3.724179 3.099042 2.140439 3.353931 4.797551 11 12 13 14 15 11 H 0.000000 12 H 2.477870 0.000000 13 H 4.315126 4.790314 0.000000 14 C 3.341813 2.216119 3.497746 0.000000 15 H 4.222154 2.501740 4.143309 1.082979 0.000000 16 H 3.443760 2.549431 4.187814 1.082060 1.746756 17 C 3.895508 3.521423 2.186862 1.559601 2.192277 18 H 4.908386 4.204487 2.516339 2.186899 2.325246 19 H 4.138598 4.162196 2.499687 2.178722 2.929094 20 C 3.707388 3.439731 2.158648 2.944378 3.300117 21 H 2.484550 3.469157 2.535527 3.530428 4.272479 22 C 3.327740 2.238592 3.415422 2.457043 2.595921 23 H 4.192680 2.510450 3.988336 2.471675 2.136568 16 17 18 19 20 16 H 0.000000 17 C 2.191112 0.000000 18 H 2.872890 1.081854 0.000000 19 H 2.311312 1.083433 1.749995 0.000000 20 C 3.938762 2.524115 2.826761 3.445622 0.000000 21 H 4.215773 3.257947 4.006463 3.803081 1.835581 22 C 3.439180 2.871848 3.246260 3.860581 1.461580 23 H 3.473366 3.052007 3.128293 4.100319 2.165691 21 22 23 21 H 0.000000 22 C 2.419620 0.000000 23 H 3.470763 1.087428 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.874493 2.293115 0.119876 2 8 0 -2.122356 -2.195932 0.002932 3 6 0 -1.555156 -1.151697 -0.183357 4 6 0 -1.526458 1.182073 -0.156373 5 8 0 -2.333142 0.087760 -0.117536 6 6 0 1.159805 -0.737190 1.423955 7 6 0 1.078364 -1.355119 0.009837 8 6 0 1.184001 1.287364 0.122735 9 6 0 1.312375 0.661939 1.423957 10 1 0 1.454981 -1.317181 2.280803 11 1 0 1.303574 1.218156 2.341750 12 1 0 1.154074 2.362343 0.148960 13 1 0 1.042880 -2.425548 0.044844 14 6 0 2.298858 0.724988 -0.810061 15 1 0 2.118113 1.125123 -1.800044 16 1 0 3.266555 1.083410 -0.484561 17 6 0 2.263220 -0.834111 -0.827203 18 1 0 2.169976 -1.199177 -1.841324 19 1 0 3.186480 -1.225528 -0.417067 20 6 0 -0.224586 -0.738794 -0.411394 21 1 0 -0.090251 -0.618116 1.415283 22 6 0 -0.149799 0.707574 -0.607973 23 1 0 -0.010199 1.034814 -1.635555 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2900627 0.8479827 0.6336504 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 826.6105022830 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.78D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\final project\Dielsalder_react_prod_ENDO_Qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999945 0.009351 0.004422 0.001933 Ang= 1.21 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.537159680 A.U. after 14 cycles NFock= 14 Conv=0.83D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000664412 0.000846482 0.001641237 2 8 0.000050731 -0.000815661 0.001923471 3 6 -0.000046624 0.002720231 0.000144854 4 6 0.000408691 -0.000879468 -0.001069511 5 8 0.001198941 0.000505879 -0.000700415 6 6 -0.007386269 -0.001460674 -0.003230284 7 6 0.009102386 0.000063360 0.003602622 8 6 -0.000694603 -0.001226989 0.002510480 9 6 -0.004678184 0.004606336 -0.003462797 10 1 -0.000653560 0.001055450 0.000456595 11 1 0.000104505 -0.000238349 0.000325335 12 1 0.000310357 -0.001843484 0.000338842 13 1 0.001434484 0.005516910 0.000239760 14 6 0.000978048 -0.001042051 0.001727824 15 1 0.000667911 0.000195761 0.000701697 16 1 0.000257966 0.000194399 -0.000557047 17 6 0.000315117 0.001957642 0.002492094 18 1 -0.000411639 -0.000509396 -0.000029137 19 1 -0.000121077 0.000401570 0.000530159 20 6 -0.008760625 -0.007488262 -0.007012273 21 1 0.010264100 -0.002669916 0.000667363 22 6 -0.005480160 0.001287553 -0.001456123 23 1 0.003803915 -0.001177326 0.000215253 ------------------------------------------------------------------- Cartesian Forces: Max 0.010264100 RMS 0.003060790 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006655019 RMS 0.001461635 Search for a saddle point. Step number 120 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 117 119 120 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01177 0.00228 0.00428 0.00809 0.01111 Eigenvalues --- 0.01445 0.01556 0.02002 0.02048 0.02392 Eigenvalues --- 0.02576 0.02847 0.03026 0.03484 0.03758 Eigenvalues --- 0.03984 0.04212 0.04262 0.04360 0.04471 Eigenvalues --- 0.05153 0.05191 0.05893 0.06210 0.06533 Eigenvalues --- 0.07138 0.07758 0.08052 0.08456 0.10854 Eigenvalues --- 0.11085 0.11557 0.12158 0.12470 0.13607 Eigenvalues --- 0.15348 0.16172 0.17836 0.19312 0.20085 Eigenvalues --- 0.23041 0.23442 0.23693 0.25183 0.25710 Eigenvalues --- 0.27206 0.28018 0.28161 0.29333 0.29556 Eigenvalues --- 0.29667 0.30079 0.30732 0.31178 0.34347 Eigenvalues --- 0.35224 0.35651 0.35744 0.36315 0.45221 Eigenvalues --- 0.57697 0.85691 0.873991000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R27 D41 D21 D44 D22 1 0.31726 0.23925 0.21775 0.20214 0.19554 D27 D28 D23 D47 D95 1 -0.18575 -0.18333 0.18076 0.18026 -0.16155 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00098 0.00271 0.00285 -0.01177 2 R2 0.00068 0.00577 -0.00130 0.00228 3 R3 -0.02684 0.01425 0.00021 0.00428 4 R4 0.01148 -0.00851 -0.00122 0.00809 5 R5 -0.01762 0.00311 0.00031 0.01111 6 R6 0.00262 0.00671 -0.00064 0.01445 7 R7 -0.00832 -0.01504 -0.00184 0.01556 8 R8 -0.02357 0.03644 -0.00062 0.02002 9 R9 0.00082 0.00004 -0.00026 0.02048 10 R10 -0.00630 0.01021 -0.00118 0.02392 11 R11 0.00497 -0.01988 -0.00121 0.02576 12 R12 -0.02250 -0.00038 0.00050 0.02847 13 R13 -0.24365 -0.04179 0.00196 0.03026 14 R14 -0.00853 -0.03697 0.00059 0.03484 15 R15 0.01262 0.00902 -0.00084 0.03758 16 R16 -0.04140 0.01220 0.00031 0.03984 17 R17 -0.21948 0.04965 -0.00107 0.04212 18 R18 -0.18051 0.01713 -0.00007 0.04262 19 R19 0.00095 0.00157 0.00072 0.04360 20 R20 -0.28175 -0.01688 -0.00010 0.04471 21 R21 -0.23712 -0.14984 0.00079 0.05153 22 R22 0.00172 0.00035 -0.00059 0.05191 23 R23 0.00178 -0.00178 -0.00090 0.05893 24 R24 -0.05364 0.00859 0.00023 0.06210 25 R25 0.00177 -0.00124 0.00014 0.06533 26 R26 0.00171 0.00014 0.00525 0.07138 27 R27 -0.05611 0.31726 0.00007 0.07758 28 R28 0.08217 -0.02000 -0.00022 0.08052 29 R29 -0.03623 0.00694 0.00110 0.08456 30 A1 -0.01512 -0.00388 0.00577 0.10854 31 A2 -0.01401 0.00152 -0.00024 0.11085 32 A3 0.02850 0.00361 0.00532 0.11557 33 A4 -0.01283 0.01331 0.00077 0.12158 34 A5 -0.00555 0.00173 -0.00347 0.12470 35 A6 0.01837 -0.01499 -0.00273 0.13607 36 A7 0.00030 -0.00002 0.00573 0.15348 37 A8 -0.02094 -0.02432 -0.00154 0.16172 38 A9 0.02169 -0.01289 0.00960 0.17836 39 A10 0.00057 -0.04301 -0.00039 0.19312 40 A11 -0.02086 -0.02115 -0.00386 0.20085 41 A12 -0.00106 0.05582 -0.00642 0.23041 42 A13 0.12387 -0.00817 0.00408 0.23442 43 A14 0.10673 -0.11971 0.00156 0.23693 44 A15 -0.02697 -0.00271 0.00598 0.25183 45 A16 0.05224 -0.02158 -0.00239 0.25710 46 A17 -0.11165 0.00022 -0.00377 0.27206 47 A18 0.05575 0.04730 -0.00120 0.28018 48 A19 -0.01782 0.00840 -0.00023 0.28161 49 A20 0.04618 0.01566 0.00064 0.29333 50 A21 0.13607 -0.04606 0.00056 0.29556 51 A22 0.14948 -0.02973 -0.00064 0.29667 52 A23 -0.04160 0.00157 -0.00009 0.30079 53 A24 -0.04361 0.01034 -0.00010 0.30732 54 A25 -0.07755 0.00750 0.00116 0.31178 55 A26 -0.09612 0.03629 0.00169 0.34347 56 A27 -0.01747 0.01433 -0.00072 0.35224 57 A28 0.00840 -0.00854 0.00006 0.35651 58 A29 0.01373 -0.00517 0.00015 0.35744 59 A30 0.01997 -0.02189 0.00119 0.36315 60 A31 0.00256 0.00442 -0.00157 0.45221 61 A32 -0.03662 0.01269 -0.00211 0.57697 62 A33 -0.00625 -0.00146 -0.00007 0.85691 63 A34 0.00432 -0.01449 -0.00212 0.87399 64 A35 0.01696 0.01903 0.000001000.00000 65 A36 0.01090 -0.01716 0.000001000.00000 66 A37 -0.01121 -0.00865 0.000001000.00000 67 A38 0.00450 0.01959 0.000001000.00000 68 A39 -0.00349 -0.01703 0.000001000.00000 69 A40 -0.00282 0.01993 0.000001000.00000 70 A41 0.00194 0.00419 0.000001000.00000 71 A42 0.01439 -0.09696 0.000001000.00000 72 A43 -0.07346 -0.13416 0.000001000.00000 73 A44 -0.03516 0.00124 0.000001000.00000 74 A45 -0.07750 -0.10399 0.000001000.00000 75 A46 -0.04202 -0.00155 0.000001000.00000 76 A47 -0.10862 -0.13291 0.000001000.00000 77 A48 0.01284 -0.02218 0.000001000.00000 78 A49 0.03319 -0.02460 0.000001000.00000 79 A50 0.06518 0.00622 0.000001000.00000 80 A51 -0.09864 -0.05773 0.000001000.00000 81 A52 -0.01331 0.02632 0.000001000.00000 82 A53 0.04954 0.02176 0.000001000.00000 83 A54 -0.00174 0.01085 0.000001000.00000 84 A55 0.02243 -0.02005 0.000001000.00000 85 A56 0.03623 0.04808 0.000001000.00000 86 A57 -0.06779 -0.04574 0.000001000.00000 87 A58 -0.03509 0.01805 0.000001000.00000 88 A59 0.00291 0.03924 0.000001000.00000 89 D1 0.00160 -0.07390 0.000001000.00000 90 D2 0.01297 -0.09597 0.000001000.00000 91 D3 -0.18060 -0.15091 0.000001000.00000 92 D4 0.01332 0.08121 0.000001000.00000 93 D5 0.00048 0.10338 0.000001000.00000 94 D6 -0.19470 -0.12302 0.000001000.00000 95 D7 -0.00078 0.10909 0.000001000.00000 96 D8 -0.01362 0.13127 0.000001000.00000 97 D9 -0.02075 0.06835 0.000001000.00000 98 D10 -0.00143 0.02126 0.000001000.00000 99 D11 0.08918 0.00439 0.000001000.00000 100 D12 0.01499 0.00417 0.000001000.00000 101 D13 0.08278 0.04992 0.000001000.00000 102 D14 0.06891 0.05381 0.000001000.00000 103 D15 -0.00528 0.05359 0.000001000.00000 104 D16 0.06251 0.09933 0.000001000.00000 105 D17 -0.02756 -0.00776 0.000001000.00000 106 D18 0.02205 -0.02996 0.000001000.00000 107 D19 0.09012 -0.04474 0.000001000.00000 108 D20 0.02006 -0.14742 0.000001000.00000 109 D21 -0.03047 0.21775 0.000001000.00000 110 D22 0.01914 0.19554 0.000001000.00000 111 D23 0.08721 0.18076 0.000001000.00000 112 D24 0.01715 0.07809 0.000001000.00000 113 D25 -0.03760 0.02883 0.000001000.00000 114 D26 -0.01395 0.03126 0.000001000.00000 115 D27 -0.02942 -0.18575 0.000001000.00000 116 D28 -0.00578 -0.18333 0.000001000.00000 117 D29 -0.03054 0.02212 0.000001000.00000 118 D30 -0.02584 0.05992 0.000001000.00000 119 D31 -0.02434 0.04858 0.000001000.00000 120 D32 0.01568 0.01039 0.000001000.00000 121 D33 0.02037 0.04818 0.000001000.00000 122 D34 0.02188 0.03685 0.000001000.00000 123 D35 0.06159 0.04213 0.000001000.00000 124 D36 0.06628 0.07992 0.000001000.00000 125 D37 0.06779 0.06859 0.000001000.00000 126 D38 0.09858 -0.14733 0.000001000.00000 127 D39 0.10327 -0.10954 0.000001000.00000 128 D40 0.10477 -0.12087 0.000001000.00000 129 D41 0.12295 0.23925 0.000001000.00000 130 D42 -0.08115 -0.00417 0.000001000.00000 131 D43 -0.05979 -0.02018 0.000001000.00000 132 D44 0.18737 0.20214 0.000001000.00000 133 D45 -0.01673 -0.04127 0.000001000.00000 134 D46 0.00463 -0.05728 0.000001000.00000 135 D47 0.09868 0.18026 0.000001000.00000 136 D48 -0.10543 -0.06316 0.000001000.00000 137 D49 -0.08406 -0.07917 0.000001000.00000 138 D50 -0.05938 -0.08325 0.000001000.00000 139 D51 -0.14995 0.10637 0.000001000.00000 140 D52 0.02529 -0.00968 0.000001000.00000 141 D53 0.00200 -0.01174 0.000001000.00000 142 D54 -0.00599 0.01186 0.000001000.00000 143 D55 -0.02927 0.00979 0.000001000.00000 144 D56 -0.00960 0.00624 0.000001000.00000 145 D57 -0.03288 0.00417 0.000001000.00000 146 D58 -0.02676 0.07146 0.000001000.00000 147 D59 -0.05005 0.06939 0.000001000.00000 148 D60 0.00520 -0.04106 0.000001000.00000 149 D61 0.01029 -0.05270 0.000001000.00000 150 D62 0.00889 -0.01724 0.000001000.00000 151 D63 -0.01287 -0.01601 0.000001000.00000 152 D64 -0.00779 -0.02764 0.000001000.00000 153 D65 -0.00918 0.00781 0.000001000.00000 154 D66 -0.12801 0.00123 0.000001000.00000 155 D67 -0.12292 -0.01040 0.000001000.00000 156 D68 -0.12432 0.02505 0.000001000.00000 157 D69 -0.12853 -0.02454 0.000001000.00000 158 D70 -0.12345 -0.03618 0.000001000.00000 159 D71 -0.12484 -0.00072 0.000001000.00000 160 D72 -0.04707 -0.06320 0.000001000.00000 161 D73 0.04242 -0.06694 0.000001000.00000 162 D74 -0.02157 -0.08309 0.000001000.00000 163 D75 -0.08981 -0.04869 0.000001000.00000 164 D76 -0.00032 -0.05243 0.000001000.00000 165 D77 -0.06431 -0.06858 0.000001000.00000 166 D78 0.01830 -0.05898 0.000001000.00000 167 D79 0.10778 -0.06272 0.000001000.00000 168 D80 0.04380 -0.07886 0.000001000.00000 169 D81 0.01001 -0.12557 0.000001000.00000 170 D82 0.00754 -0.06900 0.000001000.00000 171 D83 0.01540 -0.00994 0.000001000.00000 172 D84 0.00622 -0.04329 0.000001000.00000 173 D85 0.00472 -0.03618 0.000001000.00000 174 D86 0.01118 0.01839 0.000001000.00000 175 D87 0.00200 -0.01496 0.000001000.00000 176 D88 0.00050 -0.00784 0.000001000.00000 177 D89 0.00518 0.01726 0.000001000.00000 178 D90 -0.00400 -0.01609 0.000001000.00000 179 D91 -0.00550 -0.00897 0.000001000.00000 180 D92 0.09108 0.00886 0.000001000.00000 181 D93 0.09926 -0.01644 0.000001000.00000 182 D94 0.00801 -0.11483 0.000001000.00000 183 D95 -0.12023 -0.16155 0.000001000.00000 184 D96 0.14014 0.12029 0.000001000.00000 185 D97 0.01190 0.07357 0.000001000.00000 186 D98 -0.13421 -0.14486 0.000001000.00000 187 D99 -0.14296 -0.13017 0.000001000.00000 188 D100 0.09347 0.03250 0.000001000.00000 189 D101 0.11242 0.01684 0.000001000.00000 190 D102 0.00120 -0.02274 0.000001000.00000 191 D103 -0.00821 -0.00956 0.000001000.00000 192 D104 0.01912 -0.03296 0.000001000.00000 193 D105 0.00971 -0.01978 0.000001000.00000 194 D106 -0.07724 -0.06747 0.000001000.00000 195 D107 -0.10199 -0.04735 0.000001000.00000 RFO step: Lambda0=6.535383242D-04 Lambda=-3.37457633D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02393985 RMS(Int)= 0.00060523 Iteration 2 RMS(Cart)= 0.00062445 RMS(Int)= 0.00036268 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00036268 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26125 -0.00131 0.00000 -0.00232 -0.00232 2.25893 R2 2.27306 -0.00119 0.00000 -0.00254 -0.00254 2.27051 R3 2.76821 -0.00019 0.00000 -0.00351 -0.00382 2.76439 R4 2.66773 -0.00057 0.00000 -0.00700 -0.00682 2.66091 R5 2.57014 0.00006 0.00000 0.00679 0.00642 2.57656 R6 2.88100 -0.00031 0.00000 -0.00073 -0.00060 2.88040 R7 2.92034 -0.00158 0.00000 0.00305 0.00308 2.92343 R8 2.65964 -0.00197 0.00000 -0.00730 -0.00745 2.65220 R9 2.03328 -0.00002 0.00000 -0.00011 -0.00011 2.03317 R10 2.02501 0.00351 0.00000 0.01474 0.01483 2.03984 R11 2.91286 0.00095 0.00000 -0.00059 -0.00053 2.91233 R12 2.83772 0.00666 0.00000 0.03632 0.03686 2.87458 R13 3.72430 -0.00215 0.00000 -0.00153 -0.00172 3.72258 R14 2.73900 0.00204 0.00000 0.00808 0.00790 2.74690 R15 2.03281 0.00129 0.00000 0.00710 0.00706 2.03987 R16 2.94535 0.00394 0.00000 0.00768 0.00744 2.95280 R17 3.07574 -0.00028 0.00000 0.01583 0.01571 3.09144 R18 4.04484 -0.00095 0.00000 -0.04557 -0.04598 3.99886 R19 2.02809 -0.00014 0.00000 -0.00070 -0.00070 2.02739 R20 4.74406 -0.00011 0.00000 -0.02423 -0.02415 4.71991 R21 4.79145 0.00178 0.00000 0.02524 0.02525 4.81670 R22 2.04653 0.00008 0.00000 0.00037 0.00037 2.04690 R23 2.04480 0.00015 0.00000 0.00017 0.00017 2.04497 R24 2.94722 0.00186 0.00000 0.00552 0.00526 2.95248 R25 2.04441 0.00002 0.00000 -0.00041 -0.00041 2.04400 R26 2.04739 0.00003 0.00000 -0.00007 -0.00007 2.04733 R27 3.46874 0.00236 0.00000 -0.05606 -0.05587 3.41287 R28 2.76199 -0.00176 0.00000 -0.01206 -0.01128 2.75071 R29 2.05494 0.00113 0.00000 -0.00128 -0.00081 2.05413 A1 2.06821 0.00078 0.00000 0.00589 0.00587 2.07408 A2 2.37948 -0.00063 0.00000 0.00170 0.00165 2.38114 A3 1.83418 -0.00010 0.00000 -0.00723 -0.00717 1.82701 A4 2.17483 0.00024 0.00000 -0.00352 -0.00352 2.17131 A5 2.23954 0.00038 0.00000 0.00503 0.00504 2.24459 A6 1.86881 -0.00062 0.00000 -0.00152 -0.00160 1.86721 A7 1.94390 0.00008 0.00000 0.00621 0.00563 1.94953 A8 1.98582 0.00004 0.00000 0.00793 0.00787 1.99369 A9 2.12660 -0.00166 0.00000 -0.01071 -0.01100 2.11560 A10 2.10148 0.00114 0.00000 0.01418 0.01404 2.11552 A11 1.95118 -0.00065 0.00000 -0.00452 -0.00444 1.94674 A12 1.89784 0.00424 0.00000 0.01703 0.01680 1.91464 A13 1.70954 -0.00448 0.00000 -0.02943 -0.02897 1.68057 A14 0.69064 -0.00605 0.00000 -0.01277 -0.01244 0.67820 A15 1.96149 -0.00079 0.00000 0.00363 0.00371 1.96520 A16 1.97188 0.00133 0.00000 0.00863 0.00823 1.98012 A17 1.95617 0.00013 0.00000 0.00126 0.00111 1.95729 A18 2.36978 -0.00074 0.00000 -0.01072 -0.01094 2.35884 A19 1.99521 0.00094 0.00000 0.00455 0.00452 1.99973 A20 1.89467 0.00067 0.00000 0.00077 0.00091 1.89558 A21 1.89855 -0.00256 0.00000 -0.00827 -0.00826 1.89029 A22 2.39790 -0.00198 0.00000 -0.00268 -0.00309 2.39481 A23 1.97693 -0.00080 0.00000 -0.00634 -0.00636 1.97057 A24 1.92210 0.00013 0.00000 0.00071 0.00074 1.92284 A25 1.76089 0.00157 0.00000 0.00873 0.00861 1.76950 A26 1.43526 0.00090 0.00000 -0.01061 -0.01069 1.42457 A27 2.00353 0.00094 0.00000 -0.00232 -0.00243 2.00110 A28 2.11102 0.00039 0.00000 0.00423 0.00428 2.11529 A29 2.14525 -0.00112 0.00000 -0.00136 -0.00132 2.14393 A30 1.86962 -0.00039 0.00000 0.00648 0.00669 1.87631 A31 1.91786 0.00047 0.00000 -0.00682 -0.00674 1.91113 A32 1.92937 0.00045 0.00000 0.00421 0.00374 1.93311 A33 1.87743 0.00007 0.00000 0.00144 0.00137 1.87881 A34 1.93424 0.00024 0.00000 -0.00295 -0.00293 1.93131 A35 1.93358 -0.00082 0.00000 -0.00226 -0.00203 1.93155 A36 1.92783 -0.00137 0.00000 -0.00195 -0.00210 1.92573 A37 1.90575 0.00145 0.00000 0.00063 0.00061 1.90636 A38 1.90431 -0.00056 0.00000 0.00069 0.00080 1.90511 A39 1.92795 0.00008 0.00000 -0.00036 -0.00029 1.92766 A40 1.91508 0.00068 0.00000 -0.00031 -0.00030 1.91479 A41 1.88219 -0.00026 0.00000 0.00140 0.00138 1.88357 A42 2.28161 -0.00088 0.00000 0.02543 0.02294 2.30455 A43 1.49819 0.00281 0.00000 0.06647 0.06611 1.56430 A44 1.93842 0.00010 0.00000 0.01046 0.00953 1.94795 A45 1.24964 -0.00275 0.00000 0.00806 0.00753 1.25717 A46 1.98176 0.00109 0.00000 0.00198 0.00087 1.98262 A47 3.43661 0.00291 0.00000 0.07693 0.07564 3.51225 A48 1.61268 0.00172 0.00000 0.03536 0.03581 1.64849 A49 0.80812 0.00210 0.00000 0.01663 0.01686 0.82498 A50 0.98600 0.00254 0.00000 0.01423 0.01426 1.00025 A51 2.08993 0.00012 0.00000 0.02686 0.02669 2.11662 A52 1.79461 0.00065 0.00000 -0.00300 -0.00306 1.79155 A53 1.87777 0.00115 0.00000 0.01604 0.01640 1.89417 A54 1.91141 -0.00097 0.00000 -0.00748 -0.00740 1.90400 A55 1.78425 -0.00096 0.00000 -0.03827 -0.03820 1.74605 A56 3.67238 0.00180 0.00000 0.01305 0.01334 3.68572 A57 4.14627 -0.00094 0.00000 -0.01623 -0.01583 4.13045 A58 0.83777 0.00039 0.00000 0.02744 0.02745 0.86522 A59 1.10062 0.00049 0.00000 0.02049 0.02042 1.12104 D1 2.98771 0.00131 0.00000 0.06269 0.06310 3.05081 D2 -0.10765 0.00037 0.00000 0.05630 0.05638 -0.05128 D3 -0.48634 -0.00031 0.00000 0.04539 0.04617 -0.44017 D4 -1.55618 0.00027 0.00000 -0.01993 -0.01994 -1.57612 D5 3.11432 -0.00144 0.00000 -0.05529 -0.05575 3.05858 D6 2.59640 0.00097 0.00000 0.05361 0.05480 2.65120 D7 1.52656 0.00154 0.00000 -0.01171 -0.01131 1.51525 D8 -0.08612 -0.00017 0.00000 -0.04707 -0.04712 -0.13324 D9 -2.89605 -0.00043 0.00000 -0.05500 -0.05519 -2.95124 D10 0.24649 -0.00054 0.00000 -0.04349 -0.04387 0.20262 D11 0.73873 0.00086 0.00000 0.02237 0.02240 0.76112 D12 2.86185 0.00020 0.00000 0.02680 0.02690 2.88875 D13 -1.28442 0.00114 0.00000 0.04303 0.04273 -1.24169 D14 -2.40386 0.00098 0.00000 0.01029 0.01044 -2.39342 D15 -0.28074 0.00032 0.00000 0.01472 0.01495 -0.26579 D16 1.85617 0.00126 0.00000 0.03095 0.03077 1.88695 D17 3.06069 -0.00045 0.00000 0.00715 0.00685 3.06754 D18 0.88491 -0.00204 0.00000 -0.00666 -0.00706 0.87785 D19 -1.15061 -0.00155 0.00000 -0.00038 -0.00046 -1.15107 D20 -1.57652 -0.00008 0.00000 0.02645 0.02660 -1.54992 D21 0.30948 0.00057 0.00000 -0.02705 -0.02713 0.28236 D22 -1.86629 -0.00102 0.00000 -0.04086 -0.04103 -1.90733 D23 2.38138 -0.00053 0.00000 -0.03458 -0.03444 2.34694 D24 1.95546 0.00094 0.00000 -0.00775 -0.00738 1.94808 D25 0.13918 0.00166 0.00000 -0.01120 -0.01127 0.12792 D26 3.05662 0.00250 0.00000 -0.00888 -0.00900 3.04762 D27 2.89657 -0.00003 0.00000 0.01634 0.01654 2.91311 D28 -0.46917 0.00082 0.00000 0.01867 0.01881 -0.45036 D29 -0.94006 0.00250 0.00000 0.04092 0.04101 -0.89905 D30 -3.06349 0.00233 0.00000 0.04221 0.04231 -3.02118 D31 1.16648 0.00213 0.00000 0.03976 0.03984 1.20632 D32 -3.10974 0.00079 0.00000 0.03177 0.03164 -3.07811 D33 1.05001 0.00062 0.00000 0.03306 0.03294 1.08295 D34 -1.00320 0.00042 0.00000 0.03062 0.03047 -0.97273 D35 0.93041 -0.00049 0.00000 0.01578 0.01613 0.94654 D36 -1.19302 -0.00066 0.00000 0.01707 0.01743 -1.17559 D37 3.03695 -0.00085 0.00000 0.01462 0.01497 3.05192 D38 -0.32812 -0.00147 0.00000 0.05107 0.05083 -0.27730 D39 -2.45155 -0.00164 0.00000 0.05236 0.05213 -2.39942 D40 1.77842 -0.00183 0.00000 0.04991 0.04966 1.82808 D41 -1.47549 0.00150 0.00000 -0.07108 -0.07206 -1.54755 D42 -0.30240 0.00341 0.00000 0.01919 0.01923 -0.28317 D43 1.19814 0.00244 0.00000 0.03346 0.03331 1.23145 D44 0.58053 -0.00122 0.00000 -0.08927 -0.09002 0.49052 D45 1.75363 0.00069 0.00000 0.00100 0.00127 1.75490 D46 -3.02902 -0.00028 0.00000 0.01528 0.01535 -3.01366 D47 2.81808 -0.00107 0.00000 -0.07584 -0.07680 2.74128 D48 -2.29201 0.00084 0.00000 0.01443 0.01449 -2.27753 D49 -0.79147 -0.00012 0.00000 0.02871 0.02857 -0.76290 D50 2.66022 0.00156 0.00000 0.02191 0.02283 2.68304 D51 1.63665 0.00118 0.00000 -0.01771 -0.01706 1.61959 D52 2.98946 0.00110 0.00000 0.01616 0.01609 3.00556 D53 0.07694 0.00002 0.00000 0.01299 0.01298 0.08993 D54 -1.06814 0.00131 0.00000 0.01180 0.01180 -1.05634 D55 2.30252 0.00022 0.00000 0.00863 0.00869 2.31121 D56 0.83331 0.00223 0.00000 0.01836 0.01829 0.85159 D57 -2.07921 0.00114 0.00000 0.01519 0.01518 -2.06404 D58 0.65767 0.00248 0.00000 -0.00527 -0.00533 0.65234 D59 -2.25485 0.00139 0.00000 -0.00844 -0.00844 -2.26329 D60 3.03849 -0.00150 0.00000 0.02525 0.02516 3.06365 D61 -1.21015 -0.00139 0.00000 0.02700 0.02696 -1.18320 D62 0.92937 -0.00181 0.00000 0.02236 0.02235 0.95173 D63 -1.00874 -0.00031 0.00000 0.02708 0.02706 -0.98168 D64 1.02581 -0.00021 0.00000 0.02883 0.02885 1.05466 D65 -3.11785 -0.00062 0.00000 0.02419 0.02424 -3.09361 D66 1.04481 0.00041 0.00000 0.03023 0.03012 1.07493 D67 3.07935 0.00051 0.00000 0.03197 0.03191 3.11127 D68 -1.06430 0.00009 0.00000 0.02734 0.02731 -1.03700 D69 0.63797 0.00019 0.00000 0.03169 0.03197 0.66994 D70 2.67252 0.00030 0.00000 0.03343 0.03376 2.70628 D71 -1.47114 -0.00012 0.00000 0.02880 0.02916 -1.44198 D72 1.31075 -0.00086 0.00000 0.02262 0.02260 1.33335 D73 -0.75358 -0.00102 0.00000 0.01389 0.01397 -0.73960 D74 -2.90102 -0.00006 0.00000 0.02874 0.02849 -2.87253 D75 -0.88844 -0.00035 0.00000 0.02216 0.02214 -0.86629 D76 -2.95276 -0.00051 0.00000 0.01342 0.01351 -2.93925 D77 1.18298 0.00045 0.00000 0.02827 0.02803 1.21101 D78 -2.98168 -0.00032 0.00000 0.02448 0.02453 -2.95715 D79 1.23718 -0.00047 0.00000 0.01575 0.01590 1.25307 D80 -0.91026 0.00048 0.00000 0.03060 0.03041 -0.87985 D81 0.33969 -0.00054 0.00000 0.04136 0.04097 0.38066 D82 2.24273 0.00100 0.00000 0.03018 0.02994 2.27268 D83 0.06477 -0.00166 0.00000 -0.04389 -0.04378 0.02098 D84 2.17503 -0.00070 0.00000 -0.04462 -0.04459 2.13043 D85 -2.03533 -0.00054 0.00000 -0.04331 -0.04326 -2.07859 D86 -2.00543 -0.00161 0.00000 -0.05276 -0.05264 -2.05807 D87 0.10483 -0.00064 0.00000 -0.05350 -0.05344 0.05138 D88 2.17766 -0.00049 0.00000 -0.05219 -0.05211 2.12555 D89 2.19509 -0.00132 0.00000 -0.05119 -0.05115 2.14394 D90 -1.97784 -0.00035 0.00000 -0.05193 -0.05195 -2.02979 D91 0.09500 -0.00020 0.00000 -0.05062 -0.05062 0.04438 D92 2.36545 -0.00133 0.00000 -0.01099 -0.01065 2.35480 D93 1.88875 -0.00081 0.00000 -0.00518 -0.00500 1.88375 D94 0.22151 0.00000 0.00000 0.02290 0.02278 0.24429 D95 2.46171 0.00001 0.00000 0.04910 0.04875 2.51046 D96 -2.54504 -0.00042 0.00000 -0.06556 -0.06499 -2.61003 D97 -0.30485 -0.00042 0.00000 -0.03936 -0.03901 -0.34386 D98 2.27998 0.00003 0.00000 0.04246 0.04179 2.32178 D99 2.08519 0.00000 0.00000 0.03393 0.03331 2.11849 D100 2.71595 -0.00083 0.00000 -0.02534 -0.02493 2.69103 D101 2.47337 -0.00120 0.00000 -0.02548 -0.02505 2.44832 D102 -1.56653 -0.00242 0.00000 -0.02807 -0.02797 -1.59450 D103 -1.89356 -0.00208 0.00000 -0.02712 -0.02684 -1.92040 D104 -1.81820 -0.00238 0.00000 -0.02290 -0.02274 -1.84094 D105 -2.14523 -0.00203 0.00000 -0.02194 -0.02161 -2.16685 D106 2.21587 0.00019 0.00000 0.01809 0.01777 2.23364 D107 1.78487 -0.00006 0.00000 0.01373 0.01353 1.79840 Item Value Threshold Converged? Maximum Force 0.006655 0.000450 NO RMS Force 0.001462 0.000300 NO Maximum Displacement 0.125937 0.001800 NO RMS Displacement 0.023836 0.001200 NO Predicted change in Energy=-1.518539D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.559527 0.987138 -1.516874 2 8 0 0.481386 5.468135 -1.003724 3 6 0 0.912806 4.369385 -0.779596 4 6 0 0.852517 2.045638 -1.045009 5 8 0 0.179316 3.207484 -1.281510 6 6 0 4.052407 3.890873 -1.262347 7 6 0 3.450051 4.387259 0.073320 8 6 0 3.488397 1.761474 -0.296781 9 6 0 4.133140 2.494169 -1.374004 10 1 0 4.659746 4.535071 -1.873682 11 1 0 4.452846 2.027087 -2.285389 12 1 0 3.434929 0.694141 -0.448950 13 1 0 3.475953 5.464081 0.143839 14 6 0 4.175778 2.149863 1.051637 15 1 0 3.631999 1.657048 1.848320 16 1 0 5.189262 1.770681 1.062796 17 6 0 4.164363 3.699190 1.252905 18 1 0 3.659613 3.956833 2.174203 19 1 0 5.181484 4.066946 1.315934 20 6 0 2.053725 3.828988 -0.155898 21 1 0 2.914777 3.845308 -1.743352 22 6 0 1.987691 2.376695 -0.083190 23 1 0 1.748153 1.958151 0.890981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.510960 0.000000 3 C 3.479652 1.201503 0.000000 4 C 1.195375 3.442808 2.339632 0.000000 5 O 2.264926 2.297598 1.462853 1.363458 0.000000 6 C 4.549360 3.912395 3.212339 3.700193 3.932966 7 C 4.737580 3.337857 2.676826 3.671652 3.731640 8 C 3.265962 4.825062 3.697023 2.754716 3.743081 9 C 3.881014 4.724075 3.773633 3.327447 4.018718 10 H 5.433869 4.368767 3.906922 4.623740 4.710350 11 H 4.102443 5.408878 4.503960 3.808051 4.545785 12 H 3.081273 5.641117 4.469658 2.975009 4.196315 13 H 5.595223 3.206922 2.936123 4.470070 4.241658 14 C 4.585461 5.374382 4.350481 3.930757 4.746983 15 H 4.605800 5.708318 4.653678 4.030865 4.911283 16 H 5.357526 6.332912 5.332518 4.829679 5.714869 17 C 5.293557 4.667533 3.892666 4.356945 4.748224 18 H 5.661596 4.741771 4.054637 4.679293 4.961446 19 H 6.234782 5.425409 4.764906 5.329136 5.701497 20 C 3.487261 2.424430 1.408092 2.326748 2.273032 21 H 3.710476 3.016953 2.282843 2.824785 2.846552 22 C 2.454785 3.559964 2.368792 1.524242 2.323016 23 H 2.855427 4.185045 3.050030 2.134918 2.956654 6 7 8 9 10 6 C 0.000000 7 C 1.547010 0.000000 8 C 2.405154 2.652017 0.000000 9 C 1.403484 2.478941 1.453597 0.000000 10 H 1.075909 2.296960 3.398752 2.166165 0.000000 11 H 2.163484 3.484181 2.226044 1.072847 2.549959 12 H 3.355888 3.729895 1.079450 2.140870 4.275836 13 H 2.187382 1.079439 3.728753 3.399429 2.516905 14 C 2.898424 2.547495 1.562552 2.450326 3.805382 15 H 3.852657 3.261561 2.152436 3.366791 4.815867 16 H 3.345735 3.293995 2.177493 2.752603 4.067571 17 C 2.525029 1.541137 2.571614 2.890277 3.274087 18 H 3.459555 2.154738 3.309785 3.866961 4.209513 19 H 2.820168 2.155122 3.283686 3.287615 3.265730 20 C 2.285343 1.521162 2.520466 2.754903 3.200106 21 H 1.235980 1.969905 2.600764 1.856450 1.880871 22 C 2.818900 2.491056 1.635920 2.506581 3.873541 23 H 3.698895 3.076620 2.116107 3.332512 4.770875 11 12 13 14 15 11 H 0.000000 12 H 2.487047 0.000000 13 H 4.320693 4.806808 0.000000 14 C 3.350758 2.218050 3.506836 0.000000 15 H 4.230634 2.498695 4.174099 1.083174 0.000000 16 H 3.437789 2.553821 4.173861 1.082152 1.747865 17 C 3.924114 3.529689 2.195171 1.562387 2.192778 18 H 4.923525 4.192443 2.535332 2.189000 2.322923 19 H 4.202554 4.188208 2.496923 2.180942 2.914095 20 C 3.679315 3.438149 2.187717 2.963227 3.350397 21 H 2.442415 3.446141 2.548889 3.503802 4.266497 22 C 3.323987 2.249280 3.434882 2.475280 2.636734 23 H 4.172462 2.497668 3.979329 2.440477 2.134487 16 17 18 19 20 16 H 0.000000 17 C 2.192192 0.000000 18 H 2.890383 1.081639 0.000000 19 H 2.310189 1.083398 1.750669 0.000000 20 C 3.943785 2.540938 2.832772 3.464937 0.000000 21 H 4.165553 3.249673 3.989294 3.813963 1.806014 22 C 3.454069 2.876116 3.223040 3.874894 1.455611 23 H 3.450492 3.000046 3.048782 4.051588 2.165494 21 22 23 21 H 0.000000 22 C 2.402592 0.000000 23 H 3.444138 1.086999 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.919872 2.291020 0.082115 2 8 0 -2.118913 -2.214217 -0.027358 3 6 0 -1.558326 -1.160786 -0.167479 4 6 0 -1.548141 1.178754 -0.149407 5 8 0 -2.341558 0.071876 -0.083623 6 6 0 1.201364 -0.735926 1.420831 7 6 0 1.105923 -1.353620 0.005703 8 6 0 1.189835 1.294105 0.131023 9 6 0 1.333552 0.661276 1.431721 10 1 0 1.490165 -1.329890 2.270172 11 1 0 1.323280 1.213299 2.351593 12 1 0 1.159394 2.372802 0.157488 13 1 0 1.079787 -2.432029 0.044932 14 6 0 2.300351 0.740151 -0.818429 15 1 0 2.128629 1.161611 -1.801358 16 1 0 3.269294 1.082553 -0.479365 17 6 0 2.254846 -0.820641 -0.872370 18 1 0 2.112416 -1.159579 -1.889611 19 1 0 3.193497 -1.226129 -0.514229 20 6 0 -0.232007 -0.728488 -0.359108 21 1 0 -0.027245 -0.601513 1.430762 22 6 0 -0.163070 0.708849 -0.578455 23 1 0 0.007562 1.027400 -1.603627 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2850022 0.8383198 0.6274523 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.5725132123 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.80D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\final project\Dielsalder_react_prod_ENDO_Qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.001272 -0.002756 -0.003090 Ang= -0.50 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.538584402 A.U. after 14 cycles NFock= 14 Conv=0.75D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000424337 -0.000001661 0.000646282 2 8 -0.000005764 0.000003467 -0.000064315 3 6 -0.000926121 0.000644906 0.000680910 4 6 0.000054414 0.000951808 -0.000493429 5 8 0.000659847 -0.000727593 -0.000565576 6 6 0.000038315 -0.000698400 -0.000014472 7 6 -0.000615425 0.000362482 -0.000249537 8 6 0.001678814 -0.001268202 -0.001158558 9 6 0.000393921 -0.000275490 0.001128526 10 1 0.000132069 -0.000180699 0.000090226 11 1 -0.000270874 0.000172313 -0.000139532 12 1 0.000374191 0.001025404 0.000015611 13 1 -0.000133623 -0.000595123 0.000223236 14 6 -0.000701229 0.000018921 -0.000509534 15 1 0.000260823 -0.000142924 0.000227583 16 1 0.000010519 0.000030805 -0.000379148 17 6 0.000071580 0.000276554 -0.000249148 18 1 -0.000482270 -0.000165128 -0.000155100 19 1 -0.000143077 0.000268227 0.000591602 20 6 0.002218129 -0.000337676 0.000086693 21 1 -0.000762804 -0.000017496 -0.000803088 22 6 -0.001169188 0.000533206 0.001180509 23 1 -0.000257909 0.000122296 -0.000089743 ------------------------------------------------------------------- Cartesian Forces: Max 0.002218129 RMS 0.000616395 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001079498 RMS 0.000236337 Search for a saddle point. Step number 121 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 110 111 115 116 117 119 120 121 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01586 0.00124 0.00583 0.00872 0.01084 Eigenvalues --- 0.01527 0.01607 0.02025 0.02040 0.02494 Eigenvalues --- 0.02673 0.02866 0.03042 0.03491 0.03773 Eigenvalues --- 0.03985 0.04203 0.04261 0.04366 0.04482 Eigenvalues --- 0.05180 0.05228 0.06027 0.06200 0.06582 Eigenvalues --- 0.07147 0.07762 0.08057 0.08470 0.11084 Eigenvalues --- 0.11250 0.11622 0.12165 0.12572 0.13818 Eigenvalues --- 0.15569 0.16281 0.18015 0.19360 0.20281 Eigenvalues --- 0.23202 0.23531 0.23743 0.25275 0.25765 Eigenvalues --- 0.27191 0.28064 0.28217 0.29387 0.29583 Eigenvalues --- 0.29677 0.30084 0.30735 0.31182 0.34422 Eigenvalues --- 0.35242 0.35655 0.35789 0.36360 0.45302 Eigenvalues --- 0.57674 0.85701 0.874041000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R27 D41 D21 D44 D28 1 0.31123 0.24798 0.20791 0.20178 -0.19020 D47 D22 D27 D23 D3 1 0.18986 0.18524 -0.17972 0.17004 -0.16372 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00099 0.00251 -0.00045 -0.01586 2 R2 0.00071 0.00617 -0.00099 0.00124 3 R3 -0.02482 0.01297 0.00062 0.00583 4 R4 0.01067 -0.01492 0.00063 0.00872 5 R5 -0.01725 0.01151 -0.00018 0.01084 6 R6 0.00255 0.00566 0.00043 0.01527 7 R7 -0.00871 -0.01590 0.00011 0.01607 8 R8 -0.02298 0.03817 0.00000 0.02025 9 R9 0.00078 0.00078 -0.00017 0.02040 10 R10 -0.00821 0.01532 -0.00041 0.02494 11 R11 0.00485 -0.01989 0.00067 0.02673 12 R12 -0.02581 0.01325 -0.00035 0.02866 13 R13 -0.24312 -0.04918 -0.00005 0.03042 14 R14 -0.00818 -0.03128 0.00000 0.03491 15 R15 0.01193 0.01772 -0.00025 0.03773 16 R16 -0.04131 0.01710 -0.00002 0.03985 17 R17 -0.21953 0.03881 -0.00014 0.04203 18 R18 -0.17587 -0.00879 -0.00016 0.04261 19 R19 0.00092 0.00175 -0.00004 0.04366 20 R20 -0.27743 -0.04994 0.00017 0.04482 21 R21 -0.23268 -0.15653 -0.00007 0.05180 22 R22 0.00163 -0.00035 0.00002 0.05228 23 R23 0.00169 -0.00198 0.00025 0.06027 24 R24 -0.05362 0.00832 0.00015 0.06200 25 R25 0.00170 -0.00194 -0.00027 0.06582 26 R26 0.00163 0.00051 0.00016 0.07147 27 R27 -0.05252 0.31123 0.00015 0.07762 28 R28 0.07915 -0.02186 0.00012 0.08057 29 R29 -0.03992 0.00696 -0.00002 0.08470 30 A1 -0.01405 -0.00423 -0.00090 0.11084 31 A2 -0.01281 -0.00050 0.00015 0.11250 32 A3 0.02626 0.00602 0.00003 0.11622 33 A4 -0.01271 0.01333 -0.00001 0.12165 34 A5 -0.00578 0.00491 0.00051 0.12572 35 A6 0.01827 -0.01762 0.00064 0.13818 36 A7 0.00001 0.00083 -0.00103 0.15569 37 A8 -0.02118 -0.02257 -0.00013 0.16281 38 A9 0.02107 -0.01254 -0.00087 0.18015 39 A10 0.00111 -0.03587 -0.00017 0.19360 40 A11 -0.02000 -0.02791 0.00035 0.20281 41 A12 -0.00082 0.05713 0.00033 0.23202 42 A13 0.12313 -0.01465 -0.00082 0.23531 43 A14 0.10369 -0.12475 -0.00046 0.23743 44 A15 -0.02663 0.00041 -0.00021 0.25275 45 A16 0.05375 -0.01864 0.00067 0.25765 46 A17 -0.11094 0.00429 -0.00022 0.27191 47 A18 0.05017 0.04694 0.00086 0.28064 48 A19 -0.01793 0.01026 -0.00031 0.28217 49 A20 0.04650 0.01956 -0.00056 0.29387 50 A21 0.13553 -0.04763 -0.00042 0.29583 51 A22 0.14798 -0.02446 -0.00026 0.29677 52 A23 -0.04103 -0.00069 -0.00022 0.30084 53 A24 -0.04412 0.00466 -0.00005 0.30735 54 A25 -0.07745 0.01158 0.00019 0.31182 55 A26 -0.09597 0.03636 -0.00035 0.34422 56 A27 -0.01755 0.01030 0.00050 0.35242 57 A28 0.00824 -0.00494 -0.00018 0.35655 58 A29 0.01382 -0.00737 -0.00053 0.35789 59 A30 0.01999 -0.02377 -0.00036 0.36360 60 A31 0.00236 0.00592 0.00015 0.45302 61 A32 -0.03657 0.01243 -0.00039 0.57674 62 A33 -0.00621 -0.00113 0.00028 0.85701 63 A34 0.00447 -0.01298 -0.00010 0.87404 64 A35 0.01689 0.01808 0.000001000.00000 65 A36 0.01138 -0.01858 0.000001000.00000 66 A37 -0.01164 -0.00320 0.000001000.00000 67 A38 0.00468 0.01455 0.000001000.00000 68 A39 -0.00311 -0.01435 0.000001000.00000 69 A40 -0.00346 0.01775 0.000001000.00000 70 A41 0.00199 0.00464 0.000001000.00000 71 A42 0.02379 -0.08039 0.000001000.00000 72 A43 -0.07394 -0.12644 0.000001000.00000 73 A44 -0.03293 0.00623 0.000001000.00000 74 A45 -0.07773 -0.10645 0.000001000.00000 75 A46 -0.04024 -0.00068 0.000001000.00000 76 A47 -0.10687 -0.12022 0.000001000.00000 77 A48 0.00546 -0.02307 0.000001000.00000 78 A49 0.03369 -0.01808 0.000001000.00000 79 A50 0.06522 0.01520 0.000001000.00000 80 A51 -0.10040 -0.04973 0.000001000.00000 81 A52 -0.01380 0.02787 0.000001000.00000 82 A53 0.04991 0.01992 0.000001000.00000 83 A54 -0.00116 0.01215 0.000001000.00000 84 A55 0.02520 -0.02992 0.000001000.00000 85 A56 0.03611 0.04779 0.000001000.00000 86 A57 -0.06822 -0.04781 0.000001000.00000 87 A58 -0.03697 0.02354 0.000001000.00000 88 A59 0.00052 0.04822 0.000001000.00000 89 D1 -0.00176 -0.07033 0.000001000.00000 90 D2 0.01083 -0.09678 0.000001000.00000 91 D3 -0.18391 -0.16372 0.000001000.00000 92 D4 0.00973 0.07847 0.000001000.00000 93 D5 0.00428 0.10154 0.000001000.00000 94 D6 -0.19964 -0.13019 0.000001000.00000 95 D7 -0.00599 0.11200 0.000001000.00000 96 D8 -0.01145 0.13507 0.000001000.00000 97 D9 -0.01749 0.07016 0.000001000.00000 98 D10 0.00064 0.02029 0.000001000.00000 99 D11 0.09092 -0.00392 0.000001000.00000 100 D12 0.01306 0.00417 0.000001000.00000 101 D13 0.08128 0.05199 0.000001000.00000 102 D14 0.07173 0.04880 0.000001000.00000 103 D15 -0.00613 0.05690 0.000001000.00000 104 D16 0.06209 0.10471 0.000001000.00000 105 D17 -0.02694 -0.00790 0.000001000.00000 106 D18 0.02255 -0.03057 0.000001000.00000 107 D19 0.08937 -0.04576 0.000001000.00000 108 D20 0.02172 -0.14202 0.000001000.00000 109 D21 -0.02951 0.20791 0.000001000.00000 110 D22 0.01998 0.18524 0.000001000.00000 111 D23 0.08681 0.17004 0.000001000.00000 112 D24 0.01915 0.07379 0.000001000.00000 113 D25 -0.03700 0.03081 0.000001000.00000 114 D26 -0.01382 0.02033 0.000001000.00000 115 D27 -0.02993 -0.17972 0.000001000.00000 116 D28 -0.00675 -0.19020 0.000001000.00000 117 D29 -0.03080 0.01537 0.000001000.00000 118 D30 -0.02663 0.04712 0.000001000.00000 119 D31 -0.02501 0.03497 0.000001000.00000 120 D32 0.01523 0.00825 0.000001000.00000 121 D33 0.01941 0.04000 0.000001000.00000 122 D34 0.02103 0.02786 0.000001000.00000 123 D35 0.06059 0.03003 0.000001000.00000 124 D36 0.06477 0.06178 0.000001000.00000 125 D37 0.06638 0.04964 0.000001000.00000 126 D38 0.09687 -0.15397 0.000001000.00000 127 D39 0.10104 -0.12221 0.000001000.00000 128 D40 0.10266 -0.13436 0.000001000.00000 129 D41 0.12918 0.24798 0.000001000.00000 130 D42 -0.07697 -0.00107 0.000001000.00000 131 D43 -0.06042 -0.02063 0.000001000.00000 132 D44 0.19141 0.20178 0.000001000.00000 133 D45 -0.01474 -0.04727 0.000001000.00000 134 D46 0.00181 -0.06684 0.000001000.00000 135 D47 0.10278 0.18986 0.000001000.00000 136 D48 -0.10337 -0.05919 0.000001000.00000 137 D49 -0.08682 -0.07875 0.000001000.00000 138 D50 -0.06035 -0.07905 0.000001000.00000 139 D51 -0.14988 0.10433 0.000001000.00000 140 D52 0.02436 -0.00954 0.000001000.00000 141 D53 0.00164 0.00073 0.000001000.00000 142 D54 -0.00593 0.01370 0.000001000.00000 143 D55 -0.02865 0.02397 0.000001000.00000 144 D56 -0.00949 0.01372 0.000001000.00000 145 D57 -0.03220 0.02399 0.000001000.00000 146 D58 -0.02944 0.08037 0.000001000.00000 147 D59 -0.05216 0.09064 0.000001000.00000 148 D60 0.00409 -0.04781 0.000001000.00000 149 D61 0.00907 -0.05920 0.000001000.00000 150 D62 0.00777 -0.02431 0.000001000.00000 151 D63 -0.01358 -0.01903 0.000001000.00000 152 D64 -0.00861 -0.03042 0.000001000.00000 153 D65 -0.00990 0.00447 0.000001000.00000 154 D66 -0.12918 -0.00709 0.000001000.00000 155 D67 -0.12421 -0.01848 0.000001000.00000 156 D68 -0.12550 0.01641 0.000001000.00000 157 D69 -0.12808 -0.03684 0.000001000.00000 158 D70 -0.12311 -0.04823 0.000001000.00000 159 D71 -0.12440 -0.01334 0.000001000.00000 160 D72 -0.05250 -0.06185 0.000001000.00000 161 D73 0.04068 -0.07476 0.000001000.00000 162 D74 -0.02238 -0.08673 0.000001000.00000 163 D75 -0.09420 -0.04485 0.000001000.00000 164 D76 -0.00103 -0.05776 0.000001000.00000 165 D77 -0.06408 -0.06973 0.000001000.00000 166 D78 0.01436 -0.05236 0.000001000.00000 167 D79 0.10753 -0.06527 0.000001000.00000 168 D80 0.04448 -0.07724 0.000001000.00000 169 D81 0.01356 -0.13014 0.000001000.00000 170 D82 0.00834 -0.06645 0.000001000.00000 171 D83 0.01702 0.00004 0.000001000.00000 172 D84 0.00787 -0.02555 0.000001000.00000 173 D85 0.00625 -0.01760 0.000001000.00000 174 D86 0.01270 0.03006 0.000001000.00000 175 D87 0.00355 0.00447 0.000001000.00000 176 D88 0.00193 0.01243 0.000001000.00000 177 D89 0.00670 0.02820 0.000001000.00000 178 D90 -0.00245 0.00261 0.000001000.00000 179 D91 -0.00407 0.01056 0.000001000.00000 180 D92 0.08643 0.00550 0.000001000.00000 181 D93 0.09567 -0.01851 0.000001000.00000 182 D94 0.00681 -0.11882 0.000001000.00000 183 D95 -0.12387 -0.15402 0.000001000.00000 184 D96 0.14428 0.11251 0.000001000.00000 185 D97 0.01359 0.07731 0.000001000.00000 186 D98 -0.13638 -0.13929 0.000001000.00000 187 D99 -0.14572 -0.12772 0.000001000.00000 188 D100 0.09149 0.03025 0.000001000.00000 189 D101 0.11101 0.01491 0.000001000.00000 190 D102 -0.00124 -0.02527 0.000001000.00000 191 D103 -0.01074 -0.01439 0.000001000.00000 192 D104 0.01761 -0.03363 0.000001000.00000 193 D105 0.00811 -0.02274 0.000001000.00000 194 D106 -0.07814 -0.06493 0.000001000.00000 195 D107 -0.10440 -0.05007 0.000001000.00000 RFO step: Lambda0=1.284843574D-05 Lambda=-6.97636020D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03849499 RMS(Int)= 0.00119183 Iteration 2 RMS(Cart)= 0.00136201 RMS(Int)= 0.00021402 Iteration 3 RMS(Cart)= 0.00000066 RMS(Int)= 0.00021402 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25893 -0.00015 0.00000 -0.00034 -0.00034 2.25859 R2 2.27051 0.00002 0.00000 -0.00046 -0.00046 2.27006 R3 2.76439 0.00009 0.00000 -0.00402 -0.00378 2.76061 R4 2.66091 0.00064 0.00000 0.00851 0.00848 2.66939 R5 2.57656 -0.00068 0.00000 -0.00444 -0.00427 2.57229 R6 2.88040 -0.00007 0.00000 0.00274 0.00262 2.88302 R7 2.92343 0.00013 0.00000 -0.00032 -0.00036 2.92307 R8 2.65220 -0.00024 0.00000 0.00405 0.00394 2.65614 R9 2.03317 -0.00008 0.00000 -0.00043 -0.00043 2.03274 R10 2.03984 -0.00054 0.00000 -0.00476 -0.00465 2.03519 R11 2.91233 -0.00031 0.00000 -0.00289 -0.00290 2.90942 R12 2.87458 -0.00108 0.00000 -0.02108 -0.02151 2.85307 R13 3.72258 0.00041 0.00000 0.01804 0.01801 3.74059 R14 2.74690 -0.00082 0.00000 -0.02153 -0.02160 2.72530 R15 2.03987 -0.00104 0.00000 -0.00757 -0.00752 2.03234 R16 2.95280 -0.00067 0.00000 -0.00426 -0.00393 2.94887 R17 3.09144 0.00080 0.00000 0.05885 0.05881 3.15025 R18 3.99886 0.00043 0.00000 0.04521 0.04515 4.04402 R19 2.02739 -0.00004 0.00000 0.00015 0.00015 2.02754 R20 4.71991 0.00020 0.00000 0.05975 0.05973 4.77963 R21 4.81670 0.00000 0.00000 0.01056 0.01048 4.82718 R22 2.04690 0.00010 0.00000 0.00077 0.00077 2.04767 R23 2.04497 0.00000 0.00000 0.00031 0.00031 2.04528 R24 2.95248 0.00010 0.00000 0.00192 0.00236 2.95485 R25 2.04400 0.00005 0.00000 0.00123 0.00123 2.04523 R26 2.04733 -0.00001 0.00000 -0.00095 -0.00095 2.04638 R27 3.41287 0.00012 0.00000 0.03738 0.03768 3.45056 R28 2.75071 -0.00033 0.00000 -0.01206 -0.01257 2.73813 R29 2.05413 -0.00037 0.00000 -0.00123 -0.00125 2.05288 A1 2.07408 0.00007 0.00000 0.00253 0.00269 2.07677 A2 2.38114 0.00014 0.00000 -0.00211 -0.00196 2.37918 A3 1.82701 -0.00022 0.00000 -0.00055 -0.00087 1.82615 A4 2.17131 -0.00013 0.00000 -0.00125 -0.00103 2.17029 A5 2.24459 -0.00012 0.00000 -0.00273 -0.00250 2.24208 A6 1.86721 0.00025 0.00000 0.00388 0.00340 1.87060 A7 1.94953 0.00007 0.00000 0.00270 0.00246 1.95199 A8 1.99369 0.00005 0.00000 0.00208 0.00184 1.99553 A9 2.11560 0.00014 0.00000 -0.00254 -0.00260 2.11300 A10 2.11552 -0.00018 0.00000 -0.00878 -0.00888 2.10663 A11 1.94674 0.00021 0.00000 0.00629 0.00612 1.95286 A12 1.91464 -0.00023 0.00000 0.02505 0.02468 1.93932 A13 1.68057 0.00030 0.00000 -0.00291 -0.00252 1.67805 A14 0.67820 0.00032 0.00000 -0.01155 -0.01130 0.66690 A15 1.96520 -0.00006 0.00000 -0.00506 -0.00497 1.96023 A16 1.98012 -0.00013 0.00000 0.00001 -0.00014 1.97998 A17 1.95729 -0.00004 0.00000 -0.02116 -0.02140 1.93588 A18 2.35884 0.00011 0.00000 0.01326 0.01301 2.37185 A19 1.99973 -0.00012 0.00000 0.00391 0.00385 2.00358 A20 1.89558 0.00009 0.00000 -0.00264 -0.00289 1.89269 A21 1.89029 0.00014 0.00000 -0.00350 -0.00343 1.88686 A22 2.39481 -0.00003 0.00000 -0.01305 -0.01296 2.38185 A23 1.97057 0.00010 0.00000 0.00503 0.00538 1.97595 A24 1.92284 0.00017 0.00000 0.00569 0.00574 1.92858 A25 1.76950 -0.00040 0.00000 -0.01052 -0.01079 1.75872 A26 1.42457 -0.00027 0.00000 -0.00895 -0.00916 1.41541 A27 2.00110 0.00005 0.00000 0.00342 0.00334 2.00444 A28 2.11529 -0.00022 0.00000 -0.00765 -0.00759 2.10770 A29 2.14393 0.00014 0.00000 0.00319 0.00323 2.14716 A30 1.87631 0.00010 0.00000 0.00745 0.00768 1.88398 A31 1.91113 -0.00020 0.00000 -0.00998 -0.00973 1.90140 A32 1.93311 0.00008 0.00000 0.00425 0.00346 1.93656 A33 1.87881 0.00001 0.00000 -0.00077 -0.00088 1.87793 A34 1.93131 -0.00009 0.00000 -0.00191 -0.00170 1.92961 A35 1.93155 0.00010 0.00000 0.00087 0.00109 1.93264 A36 1.92573 -0.00009 0.00000 -0.00006 -0.00142 1.92431 A37 1.90636 -0.00014 0.00000 -0.02055 -0.02025 1.88610 A38 1.90511 0.00016 0.00000 0.02091 0.02119 1.92630 A39 1.92766 0.00009 0.00000 -0.00833 -0.00816 1.91950 A40 1.91479 0.00002 0.00000 0.00974 0.00994 1.92473 A41 1.88357 -0.00005 0.00000 -0.00150 -0.00152 1.88205 A42 2.30455 -0.00002 0.00000 -0.00636 -0.00604 2.29850 A43 1.56430 -0.00019 0.00000 -0.01994 -0.01981 1.54449 A44 1.94795 -0.00007 0.00000 0.00146 0.00154 1.94949 A45 1.25717 0.00034 0.00000 0.00119 0.00107 1.25824 A46 1.98262 0.00015 0.00000 0.00427 0.00389 1.98651 A47 3.51225 -0.00026 0.00000 -0.01849 -0.01827 3.49397 A48 1.64849 -0.00009 0.00000 0.01444 0.01456 1.66305 A49 0.82498 -0.00041 0.00000 -0.01276 -0.01281 0.81217 A50 1.00025 -0.00047 0.00000 -0.01117 -0.01123 0.98902 A51 2.11662 0.00003 0.00000 -0.00361 -0.00337 2.11325 A52 1.79155 -0.00002 0.00000 0.00422 0.00415 1.79570 A53 1.89417 -0.00002 0.00000 0.00426 0.00435 1.89852 A54 1.90400 -0.00012 0.00000 -0.00771 -0.00781 1.89620 A55 1.74605 -0.00001 0.00000 -0.00304 -0.00310 1.74295 A56 3.68572 -0.00005 0.00000 0.00848 0.00849 3.69422 A57 4.13045 -0.00018 0.00000 -0.01191 -0.01179 4.11866 A58 0.86522 0.00018 0.00000 0.00971 0.00967 0.87489 A59 1.12104 0.00001 0.00000 0.00055 0.00062 1.12166 D1 3.05081 0.00008 0.00000 0.02316 0.02321 3.07402 D2 -0.05128 0.00023 0.00000 0.02585 0.02588 -0.02540 D3 -0.44017 0.00022 0.00000 0.00395 0.00392 -0.43625 D4 -1.57612 -0.00008 0.00000 0.01944 0.01954 -1.55658 D5 3.05858 0.00001 0.00000 0.00501 0.00498 3.06356 D6 2.65120 0.00002 0.00000 0.00070 0.00071 2.65191 D7 1.51525 -0.00028 0.00000 0.01620 0.01633 1.53158 D8 -0.13324 -0.00019 0.00000 0.00176 0.00178 -0.13146 D9 -2.95124 -0.00036 0.00000 -0.05048 -0.05049 -3.00173 D10 0.20262 -0.00017 0.00000 -0.04214 -0.04218 0.16044 D11 0.76112 0.00038 0.00000 0.05753 0.05758 0.81871 D12 2.88875 0.00022 0.00000 0.04853 0.04856 2.93731 D13 -1.24169 0.00040 0.00000 0.06044 0.06035 -1.18134 D14 -2.39342 0.00017 0.00000 0.04875 0.04884 -2.34458 D15 -0.26579 0.00002 0.00000 0.03975 0.03981 -0.22598 D16 1.88695 0.00020 0.00000 0.05166 0.05161 1.93855 D17 3.06754 0.00001 0.00000 -0.00641 -0.00645 3.06109 D18 0.87785 0.00011 0.00000 -0.02293 -0.02331 0.85454 D19 -1.15107 0.00009 0.00000 -0.00576 -0.00582 -1.15689 D20 -1.54992 -0.00015 0.00000 -0.02020 -0.02036 -1.57028 D21 0.28236 0.00001 0.00000 0.02248 0.02259 0.30494 D22 -1.90733 0.00010 0.00000 0.00597 0.00573 -1.90160 D23 2.34694 0.00008 0.00000 0.02314 0.02321 2.37015 D24 1.94808 -0.00016 0.00000 0.00869 0.00868 1.95676 D25 0.12792 -0.00016 0.00000 -0.00610 -0.00615 0.12176 D26 3.04762 -0.00028 0.00000 -0.01051 -0.01047 3.03716 D27 2.91311 -0.00008 0.00000 -0.03358 -0.03367 2.87945 D28 -0.45036 -0.00021 0.00000 -0.03800 -0.03798 -0.48834 D29 -0.89905 0.00007 0.00000 0.07181 0.07181 -0.82724 D30 -3.02118 0.00010 0.00000 0.09554 0.09555 -2.92563 D31 1.20632 0.00014 0.00000 0.09712 0.09710 1.30343 D32 -3.07811 0.00001 0.00000 0.04833 0.04839 -3.02972 D33 1.08295 0.00004 0.00000 0.07206 0.07213 1.15508 D34 -0.97273 0.00008 0.00000 0.07364 0.07369 -0.89904 D35 0.94654 0.00028 0.00000 0.07119 0.07087 1.01741 D36 -1.17559 0.00031 0.00000 0.09491 0.09461 -1.08097 D37 3.05192 0.00035 0.00000 0.09649 0.09617 -3.13510 D38 -0.27730 0.00022 0.00000 0.07334 0.07357 -0.20372 D39 -2.39942 0.00025 0.00000 0.09707 0.09731 -2.30211 D40 1.82808 0.00029 0.00000 0.09865 0.09887 1.92695 D41 -1.54755 -0.00036 0.00000 0.02047 0.02063 -1.52692 D42 -0.28317 -0.00027 0.00000 -0.00391 -0.00384 -0.28701 D43 1.23145 -0.00018 0.00000 0.01890 0.01914 1.25059 D44 0.49052 0.00000 0.00000 0.02608 0.02621 0.51673 D45 1.75490 0.00009 0.00000 0.00170 0.00174 1.75664 D46 -3.01366 0.00018 0.00000 0.02452 0.02472 -2.98895 D47 2.74128 -0.00024 0.00000 0.00026 0.00077 2.74205 D48 -2.27753 -0.00015 0.00000 -0.02413 -0.02371 -2.30123 D49 -0.76290 -0.00006 0.00000 -0.00131 -0.00073 -0.76363 D50 2.68304 -0.00025 0.00000 -0.01387 -0.01385 2.66919 D51 1.61959 -0.00006 0.00000 -0.02737 -0.02750 1.59209 D52 3.00556 -0.00008 0.00000 -0.00338 -0.00333 3.00223 D53 0.08993 0.00010 0.00000 0.00266 0.00263 0.09256 D54 -1.05634 0.00003 0.00000 0.00421 0.00448 -1.05186 D55 2.31121 0.00021 0.00000 0.01024 0.01044 2.32166 D56 0.85159 -0.00032 0.00000 -0.01083 -0.01088 0.84072 D57 -2.06404 -0.00014 0.00000 -0.00479 -0.00492 -2.06895 D58 0.65234 -0.00029 0.00000 -0.01907 -0.01896 0.63338 D59 -2.26329 -0.00011 0.00000 -0.01303 -0.01300 -2.27629 D60 3.06365 0.00007 0.00000 0.05100 0.05098 3.11463 D61 -1.18320 0.00002 0.00000 0.04892 0.04899 -1.13421 D62 0.95173 0.00007 0.00000 0.04610 0.04609 0.99781 D63 -0.98168 0.00005 0.00000 0.05790 0.05788 -0.92380 D64 1.05466 0.00001 0.00000 0.05582 0.05588 1.11054 D65 -3.09361 0.00005 0.00000 0.05299 0.05299 -3.04062 D66 1.07493 0.00006 0.00000 0.06071 0.06072 1.13565 D67 3.11127 0.00002 0.00000 0.05863 0.05873 -3.11319 D68 -1.03700 0.00006 0.00000 0.05580 0.05583 -0.98117 D69 0.66994 0.00017 0.00000 0.06830 0.06815 0.73809 D70 2.70628 0.00013 0.00000 0.06622 0.06615 2.77243 D71 -1.44198 0.00017 0.00000 0.06340 0.06325 -1.37873 D72 1.33335 0.00007 0.00000 0.01715 0.01704 1.35039 D73 -0.73960 0.00018 0.00000 0.02076 0.02061 -0.71899 D74 -2.87253 0.00004 0.00000 0.01827 0.01837 -2.85416 D75 -0.86629 0.00001 0.00000 0.01080 0.01067 -0.85562 D76 -2.93925 0.00013 0.00000 0.01441 0.01425 -2.92501 D77 1.21101 -0.00001 0.00000 0.01192 0.01200 1.22301 D78 -2.95715 0.00004 0.00000 0.00814 0.00777 -2.94938 D79 1.25307 0.00015 0.00000 0.01176 0.01134 1.26442 D80 -0.87985 0.00001 0.00000 0.00927 0.00910 -0.87075 D81 0.38066 0.00003 0.00000 0.02133 0.02130 0.40196 D82 2.27268 -0.00013 0.00000 0.00500 0.00482 2.27749 D83 0.02098 0.00009 0.00000 -0.07636 -0.07636 -0.05538 D84 2.13043 -0.00008 0.00000 -0.10757 -0.10765 2.02278 D85 -2.07859 -0.00007 0.00000 -0.10846 -0.10839 -2.18698 D86 -2.05807 -0.00003 0.00000 -0.08716 -0.08709 -2.14516 D87 0.05138 -0.00020 0.00000 -0.11837 -0.11838 -0.06700 D88 2.12555 -0.00019 0.00000 -0.11926 -0.11912 2.00643 D89 2.14394 -0.00004 0.00000 -0.08553 -0.08560 2.05835 D90 -2.02979 -0.00022 0.00000 -0.11674 -0.11689 -2.14668 D91 0.04438 -0.00020 0.00000 -0.11763 -0.11763 -0.07325 D92 2.35480 -0.00005 0.00000 0.00186 0.00233 2.35714 D93 1.88375 -0.00009 0.00000 0.00067 0.00102 1.88477 D94 0.24429 0.00006 0.00000 -0.02531 -0.02526 0.21903 D95 2.51046 0.00001 0.00000 -0.03146 -0.03121 2.47925 D96 -2.61003 -0.00008 0.00000 -0.02223 -0.02230 -2.63234 D97 -0.34386 -0.00013 0.00000 -0.02838 -0.02825 -0.37211 D98 2.32178 0.00011 0.00000 -0.02061 -0.02053 2.30124 D99 2.11849 0.00023 0.00000 -0.02051 -0.02039 2.09810 D100 2.69103 -0.00016 0.00000 -0.00734 -0.00723 2.68380 D101 2.44832 -0.00015 0.00000 -0.00810 -0.00805 2.44027 D102 -1.59450 0.00010 0.00000 -0.01680 -0.01676 -1.61126 D103 -1.92040 0.00019 0.00000 -0.01101 -0.01097 -1.93137 D104 -1.84094 0.00012 0.00000 -0.01614 -0.01618 -1.85712 D105 -2.16685 0.00020 0.00000 -0.01035 -0.01039 -2.17723 D106 2.23364 0.00001 0.00000 -0.00384 -0.00356 2.23009 D107 1.79840 0.00030 0.00000 0.00278 0.00302 1.80142 Item Value Threshold Converged? Maximum Force 0.001079 0.000450 NO RMS Force 0.000236 0.000300 YES Maximum Displacement 0.229298 0.001800 NO RMS Displacement 0.038522 0.001200 NO Predicted change in Energy=-4.384345D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.496160 0.982301 -1.419546 2 8 0 0.520729 5.481037 -1.050190 3 6 0 0.933284 4.379972 -0.804255 4 6 0 0.830282 2.052970 -1.006606 5 8 0 0.192033 3.220374 -1.294115 6 6 0 4.049767 3.885565 -1.269645 7 6 0 3.453310 4.382204 0.068356 8 6 0 3.505907 1.753926 -0.310854 9 6 0 4.131691 2.487022 -1.383613 10 1 0 4.675419 4.523021 -1.869059 11 1 0 4.439519 2.028476 -2.303479 12 1 0 3.449774 0.690855 -0.463702 13 1 0 3.482082 5.455932 0.146842 14 6 0 4.203842 2.146769 1.028413 15 1 0 3.709825 1.612757 1.831486 16 1 0 5.233303 1.813984 0.998904 17 6 0 4.127668 3.690216 1.267006 18 1 0 3.538274 3.899211 2.150344 19 1 0 5.119410 4.094703 1.426695 20 6 0 2.065374 3.833584 -0.159879 21 1 0 2.931392 3.856503 -1.767238 22 6 0 1.984297 2.389862 -0.067300 23 1 0 1.766525 1.980393 0.915062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.513940 0.000000 3 C 3.480493 1.201262 0.000000 4 C 1.195194 3.442291 2.338054 0.000000 5 O 2.262122 2.297419 1.460850 1.361196 0.000000 6 C 4.591246 3.879149 3.189591 3.713850 3.914739 7 C 4.745306 3.325450 2.666831 3.668944 3.720497 8 C 3.298967 4.832108 3.709171 2.780732 3.754868 9 C 3.934789 4.702589 3.761479 3.351096 4.008331 10 H 5.495905 4.341634 3.893307 4.650812 4.704061 11 H 4.174434 5.371017 4.480054 3.835241 4.525546 12 H 3.118079 5.645274 4.478648 3.001973 4.207247 13 H 5.602024 3.194234 2.925516 4.465718 4.230661 14 C 4.592973 5.385468 4.363762 3.940941 4.758296 15 H 4.614577 5.782558 4.723747 4.066979 4.972793 16 H 5.383412 6.313036 5.322203 4.844149 5.714042 17 C 5.266709 4.646122 3.869105 4.326967 4.719037 18 H 5.523309 4.674524 3.968219 4.550622 4.849995 19 H 6.258001 5.404142 4.752070 5.337251 5.696165 20 C 3.489843 2.427485 1.412582 2.326582 2.274186 21 H 3.783158 2.994089 2.278989 2.871578 2.851770 22 C 2.454455 3.558577 2.368179 1.525629 2.325304 23 H 2.839086 4.203419 3.067299 2.138837 2.982791 6 7 8 9 10 6 C 0.000000 7 C 1.546822 0.000000 8 C 2.399782 2.656014 0.000000 9 C 1.405569 2.481960 1.442168 0.000000 10 H 1.075680 2.294985 3.385801 2.162542 0.000000 11 H 2.160902 3.483998 2.217558 1.072928 2.543054 12 H 3.348987 3.729498 1.075469 2.130133 4.261776 13 H 2.189692 1.076977 3.730268 3.402750 2.521553 14 C 2.885866 2.546012 1.560473 2.436975 3.776811 15 H 3.859823 3.293062 2.156648 3.358448 4.805834 16 H 3.292191 3.260375 2.168633 2.709782 3.984385 17 C 2.545354 1.539599 2.573995 2.910923 3.290668 18 H 3.458054 2.138966 3.265087 3.851659 4.223486 19 H 2.908286 2.168786 3.331922 3.384975 3.352995 20 C 2.274224 1.509782 2.534345 2.753256 3.195145 21 H 1.224420 1.979435 2.621441 1.861011 1.869824 22 C 2.819384 2.479078 1.667042 2.520599 3.877994 23 H 3.689962 3.054644 2.140002 3.336854 4.762137 11 12 13 14 15 11 H 0.000000 12 H 2.480646 0.000000 13 H 4.320672 4.804141 0.000000 14 C 3.342310 2.216915 3.499809 0.000000 15 H 4.219385 2.487050 4.202366 1.083581 0.000000 16 H 3.403209 2.565465 4.129960 1.082315 1.747762 17 C 3.950568 3.528606 2.188446 1.563637 2.192959 18 H 4.914105 4.139399 2.537825 2.184666 2.314945 19 H 4.318071 4.236445 2.484313 2.188913 2.882853 20 C 3.672873 3.447552 2.175581 2.971604 3.406145 21 H 2.429749 3.462550 2.554434 3.515392 4.311747 22 C 3.340540 2.278460 3.419064 2.487179 2.680806 23 H 4.184043 2.529274 3.951287 2.445618 2.179772 16 17 18 19 20 16 H 0.000000 17 C 2.194210 0.000000 18 H 2.923544 1.082290 0.000000 19 H 2.323285 1.082895 1.749822 0.000000 20 C 3.931582 2.511894 2.740598 3.451454 0.000000 21 H 4.137900 3.265787 3.964540 3.878836 1.825956 22 C 3.467631 2.839953 3.100149 3.868777 1.448958 23 H 3.471783 2.936386 2.889097 3.996738 2.163129 21 22 23 21 H 0.000000 22 C 2.436763 0.000000 23 H 3.474398 1.086335 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.928700 2.300411 0.045347 2 8 0 -2.114449 -2.209172 -0.024058 3 6 0 -1.557350 -1.153961 -0.162620 4 6 0 -1.549102 1.184044 -0.149896 5 8 0 -2.335724 0.077383 -0.053032 6 6 0 1.197271 -0.777125 1.400564 7 6 0 1.098835 -1.352809 -0.031761 8 6 0 1.209266 1.292034 0.185086 9 6 0 1.338327 0.620299 1.454717 10 1 0 1.507699 -1.392855 2.226154 11 1 0 1.320230 1.137688 2.394481 12 1 0 1.182396 2.365581 0.243461 13 1 0 1.072173 -2.429456 -0.030836 14 6 0 2.318741 0.755676 -0.772234 15 1 0 2.197314 1.245082 -1.731340 16 1 0 3.287351 1.038548 -0.380846 17 6 0 2.217776 -0.796582 -0.931178 18 1 0 1.980614 -1.048661 -1.956634 19 1 0 3.164602 -1.261353 -0.685882 20 6 0 -0.229326 -0.719347 -0.369627 21 1 0 -0.019977 -0.651800 1.443030 22 6 0 -0.159864 0.713987 -0.570145 23 1 0 0.031136 1.050951 -1.585083 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2825078 0.8387734 0.6281783 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.6352751143 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.84D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\final project\Dielsalder_react_prod_ENDO_Qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999968 -0.007822 -0.000798 0.001406 Ang= -0.92 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.538691665 A.U. after 15 cycles NFock= 15 Conv=0.72D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000019747 -0.000052588 0.000002324 2 8 -0.000271744 0.000038103 0.000305436 3 6 0.002695559 -0.001642172 0.000184528 4 6 0.000350203 -0.000091707 0.000468885 5 8 -0.000788950 0.000628468 -0.000362897 6 6 0.000086145 0.002058010 0.000301361 7 6 0.001875392 0.000836306 0.000531431 8 6 -0.001597296 0.001597654 0.001577184 9 6 0.001053684 -0.001531439 -0.001216010 10 1 0.000051597 0.000537342 -0.000144599 11 1 -0.000757425 -0.000193267 -0.000275036 12 1 -0.000718409 -0.001617645 0.000218947 13 1 0.000366286 0.001412614 -0.000515095 14 6 0.000208959 0.000202199 0.001299257 15 1 -0.000073528 -0.000080456 -0.000287242 16 1 0.000143416 0.000208121 0.000303191 17 6 -0.000469325 -0.001037512 0.000387884 18 1 0.000512364 0.000114728 0.000165494 19 1 0.000260612 -0.000359487 -0.000715684 20 6 -0.007244723 0.000059355 0.001267347 21 1 0.002315911 0.000040575 -0.001798172 22 6 0.000089029 -0.000006996 -0.001343923 23 1 0.001931990 -0.001120204 -0.000354610 ------------------------------------------------------------------- Cartesian Forces: Max 0.007244723 RMS 0.001283707 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002729680 RMS 0.000469200 Search for a saddle point. Step number 122 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 106 108 109 110 111 112 114 115 117 118 119 121 122 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01718 0.00164 0.00340 0.00833 0.01064 Eigenvalues --- 0.01491 0.01623 0.01978 0.02013 0.02523 Eigenvalues --- 0.02806 0.02900 0.03097 0.03455 0.03758 Eigenvalues --- 0.03979 0.04208 0.04259 0.04365 0.04471 Eigenvalues --- 0.05189 0.05271 0.06001 0.06208 0.06569 Eigenvalues --- 0.07133 0.07760 0.08060 0.08466 0.10993 Eigenvalues --- 0.11118 0.11833 0.12163 0.12615 0.13562 Eigenvalues --- 0.15631 0.16301 0.18058 0.19528 0.20318 Eigenvalues --- 0.23232 0.23546 0.23818 0.25287 0.25792 Eigenvalues --- 0.27240 0.28069 0.28229 0.29382 0.29614 Eigenvalues --- 0.29700 0.30085 0.30735 0.31189 0.34478 Eigenvalues --- 0.35246 0.35661 0.35816 0.36415 0.45485 Eigenvalues --- 0.57653 0.85713 0.874151000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R27 D21 D23 D27 D28 1 0.44153 0.22844 0.20788 -0.20563 -0.20332 D22 D41 D20 D44 D38 1 0.20073 0.19629 -0.16922 0.16706 -0.14878 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00098 0.00416 0.00163 -0.01718 2 R2 0.00071 0.00986 0.00032 0.00164 3 R3 -0.02454 0.03376 -0.00026 0.00340 4 R4 0.01068 -0.05382 0.00000 0.00833 5 R5 -0.01800 -0.00716 0.00006 0.01064 6 R6 0.00293 0.00737 -0.00037 0.01491 7 R7 -0.00834 -0.01866 -0.00022 0.01623 8 R8 -0.02321 0.06253 -0.00009 0.01978 9 R9 0.00078 0.00588 0.00024 0.02013 10 R10 -0.00720 0.00889 0.00021 0.02523 11 R11 0.00359 -0.00694 -0.00062 0.02806 12 R12 -0.02553 0.00563 -0.00101 0.02900 13 R13 -0.24300 0.00957 -0.00108 0.03097 14 R14 -0.00812 -0.03825 -0.00027 0.03455 15 R15 0.01155 0.01823 0.00031 0.03758 16 R16 -0.04087 0.01219 0.00001 0.03979 17 R17 -0.22015 0.05644 0.00009 0.04208 18 R18 -0.17621 0.02014 0.00024 0.04259 19 R19 0.00091 0.00311 0.00011 0.04365 20 R20 -0.27758 0.04266 -0.00027 0.04471 21 R21 -0.23356 -0.12215 0.00033 0.05189 22 R22 0.00159 -0.00014 0.00049 0.05271 23 R23 0.00166 -0.00074 -0.00022 0.06001 24 R24 -0.05489 0.00414 -0.00032 0.06208 25 R25 0.00164 -0.00193 0.00028 0.06569 26 R26 0.00163 0.00008 0.00002 0.07133 27 R27 -0.05123 0.44153 -0.00014 0.07760 28 R28 0.07960 -0.01569 -0.00016 0.08060 29 R29 -0.04067 0.01479 -0.00005 0.08466 30 A1 -0.01418 -0.01527 0.00058 0.10993 31 A2 -0.01284 0.00920 0.00010 0.11118 32 A3 0.02639 0.00748 0.00171 0.11833 33 A4 -0.01331 0.01800 0.00006 0.12163 34 A5 -0.00627 -0.00542 -0.00150 0.12615 35 A6 0.01921 -0.01176 0.00024 0.13562 36 A7 -0.00059 -0.00869 0.00147 0.15631 37 A8 -0.02120 -0.02782 -0.00023 0.16301 38 A9 0.02177 -0.00927 0.00168 0.18058 39 A10 0.00071 -0.04795 0.00226 0.19528 40 A11 -0.01964 -0.02618 0.00012 0.20318 41 A12 -0.00034 0.04820 -0.00035 0.23232 42 A13 0.12319 0.01095 0.00146 0.23546 43 A14 0.10259 -0.12438 0.00148 0.23818 44 A15 -0.02658 0.00770 -0.00039 0.25287 45 A16 0.05226 -0.01534 -0.00116 0.25792 46 A17 -0.11110 -0.02415 0.00108 0.27240 47 A18 0.04933 0.05044 -0.00108 0.28069 48 A19 -0.01798 -0.00302 0.00018 0.28229 49 A20 0.04753 0.01171 0.00012 0.29382 50 A21 0.13519 -0.03555 0.00099 0.29614 51 A22 0.14686 -0.02356 0.00098 0.29700 52 A23 -0.04160 0.00253 0.00030 0.30085 53 A24 -0.04458 0.02613 0.00005 0.30735 54 A25 -0.07641 -0.00378 -0.00036 0.31189 55 A26 -0.09460 0.00971 0.00166 0.34478 56 A27 -0.01870 0.01829 -0.00075 0.35246 57 A28 0.00885 -0.01110 0.00056 0.35661 58 A29 0.01438 -0.00654 0.00102 0.35816 59 A30 0.02051 -0.02163 0.00085 0.36415 60 A31 0.00153 0.00725 0.00157 0.45485 61 A32 -0.03601 0.00520 0.00148 0.57653 62 A33 -0.00602 -0.00222 -0.00024 0.85713 63 A34 0.00381 -0.00424 -0.00010 0.87415 64 A35 0.01716 0.01468 0.000001000.00000 65 A36 0.01136 -0.00221 0.000001000.00000 66 A37 -0.01193 -0.01497 0.000001000.00000 67 A38 0.00484 0.01946 0.000001000.00000 68 A39 -0.00201 -0.01895 0.000001000.00000 69 A40 -0.00478 0.01165 0.000001000.00000 70 A41 0.00214 0.00444 0.000001000.00000 71 A42 0.02262 -0.07429 0.000001000.00000 72 A43 -0.07292 -0.09333 0.000001000.00000 73 A44 -0.03275 0.01491 0.000001000.00000 74 A45 -0.07808 -0.11854 0.000001000.00000 75 A46 -0.03990 -0.00432 0.000001000.00000 76 A47 -0.10567 -0.07842 0.000001000.00000 77 A48 0.00549 0.00363 0.000001000.00000 78 A49 0.03248 -0.04103 0.000001000.00000 79 A50 0.06378 -0.00196 0.000001000.00000 80 A51 -0.10094 -0.03719 0.000001000.00000 81 A52 -0.01449 0.01354 0.000001000.00000 82 A53 0.04965 0.03029 0.000001000.00000 83 A54 -0.00096 0.02068 0.000001000.00000 84 A55 0.02571 -0.02426 0.000001000.00000 85 A56 0.03516 0.04384 0.000001000.00000 86 A57 -0.06831 -0.01648 0.000001000.00000 87 A58 -0.03685 0.02054 0.000001000.00000 88 A59 -0.00033 0.03013 0.000001000.00000 89 D1 -0.00209 -0.08633 0.000001000.00000 90 D2 0.01029 -0.11407 0.000001000.00000 91 D3 -0.18468 -0.12520 0.000001000.00000 92 D4 0.00937 0.10202 0.000001000.00000 93 D5 0.00389 0.09838 0.000001000.00000 94 D6 -0.20007 -0.09102 0.000001000.00000 95 D7 -0.00601 0.13620 0.000001000.00000 96 D8 -0.01150 0.13256 0.000001000.00000 97 D9 -0.01635 0.08990 0.000001000.00000 98 D10 0.00099 0.05035 0.000001000.00000 99 D11 0.08936 -0.02783 0.000001000.00000 100 D12 0.01166 -0.01252 0.000001000.00000 101 D13 0.07997 0.00396 0.000001000.00000 102 D14 0.07099 0.01423 0.000001000.00000 103 D15 -0.00672 0.02954 0.000001000.00000 104 D16 0.06159 0.04602 0.000001000.00000 105 D17 -0.02669 -0.01255 0.000001000.00000 106 D18 0.02413 -0.04026 0.000001000.00000 107 D19 0.08908 -0.03311 0.000001000.00000 108 D20 0.02231 -0.16922 0.000001000.00000 109 D21 -0.02970 0.22844 0.000001000.00000 110 D22 0.02112 0.20073 0.000001000.00000 111 D23 0.08607 0.20788 0.000001000.00000 112 D24 0.01930 0.07177 0.000001000.00000 113 D25 -0.03675 0.02504 0.000001000.00000 114 D26 -0.01392 0.02736 0.000001000.00000 115 D27 -0.02862 -0.20563 0.000001000.00000 116 D28 -0.00580 -0.20332 0.000001000.00000 117 D29 -0.03179 0.03388 0.000001000.00000 118 D30 -0.02870 0.06754 0.000001000.00000 119 D31 -0.02696 0.06006 0.000001000.00000 120 D32 0.01534 0.02463 0.000001000.00000 121 D33 0.01843 0.05829 0.000001000.00000 122 D34 0.02017 0.05081 0.000001000.00000 123 D35 0.05756 0.05895 0.000001000.00000 124 D36 0.06064 0.09261 0.000001000.00000 125 D37 0.06238 0.08513 0.000001000.00000 126 D38 0.09705 -0.14878 0.000001000.00000 127 D39 0.10013 -0.11512 0.000001000.00000 128 D40 0.10187 -0.12260 0.000001000.00000 129 D41 0.12929 0.19629 0.000001000.00000 130 D42 -0.07605 -0.01924 0.000001000.00000 131 D43 -0.06090 -0.02831 0.000001000.00000 132 D44 0.19156 0.16706 0.000001000.00000 133 D45 -0.01378 -0.04847 0.000001000.00000 134 D46 0.00136 -0.05754 0.000001000.00000 135 D47 0.10465 0.14476 0.000001000.00000 136 D48 -0.10069 -0.07078 0.000001000.00000 137 D49 -0.08555 -0.07984 0.000001000.00000 138 D50 -0.05829 -0.11344 0.000001000.00000 139 D51 -0.14924 0.09947 0.000001000.00000 140 D52 0.02438 -0.00354 0.000001000.00000 141 D53 0.00192 -0.00536 0.000001000.00000 142 D54 -0.00573 0.00738 0.000001000.00000 143 D55 -0.02819 0.00556 0.000001000.00000 144 D56 -0.00956 -0.00800 0.000001000.00000 145 D57 -0.03202 -0.00982 0.000001000.00000 146 D58 -0.03048 0.02425 0.000001000.00000 147 D59 -0.05294 0.02243 0.000001000.00000 148 D60 0.00255 -0.02179 0.000001000.00000 149 D61 0.00744 -0.03235 0.000001000.00000 150 D62 0.00665 -0.00579 0.000001000.00000 151 D63 -0.01466 -0.01432 0.000001000.00000 152 D64 -0.00978 -0.02488 0.000001000.00000 153 D65 -0.01056 0.00167 0.000001000.00000 154 D66 -0.13032 0.01528 0.000001000.00000 155 D67 -0.12544 0.00472 0.000001000.00000 156 D68 -0.12622 0.03128 0.000001000.00000 157 D69 -0.12891 -0.00130 0.000001000.00000 158 D70 -0.12403 -0.01186 0.000001000.00000 159 D71 -0.12482 0.01470 0.000001000.00000 160 D72 -0.05203 -0.03984 0.000001000.00000 161 D73 0.04053 -0.04986 0.000001000.00000 162 D74 -0.02201 -0.03989 0.000001000.00000 163 D75 -0.09425 -0.02875 0.000001000.00000 164 D76 -0.00169 -0.03877 0.000001000.00000 165 D77 -0.06422 -0.02881 0.000001000.00000 166 D78 0.01445 -0.04099 0.000001000.00000 167 D79 0.10701 -0.05101 0.000001000.00000 168 D80 0.04448 -0.04104 0.000001000.00000 169 D81 0.01528 -0.06297 0.000001000.00000 170 D82 0.00951 -0.03955 0.000001000.00000 171 D83 0.02030 -0.02468 0.000001000.00000 172 D84 0.01139 -0.05634 0.000001000.00000 173 D85 0.00981 -0.05545 0.000001000.00000 174 D86 0.01554 0.00182 0.000001000.00000 175 D87 0.00662 -0.02985 0.000001000.00000 176 D88 0.00505 -0.02896 0.000001000.00000 177 D89 0.00960 -0.00209 0.000001000.00000 178 D90 0.00068 -0.03376 0.000001000.00000 179 D91 -0.00089 -0.03287 0.000001000.00000 180 D92 0.08860 0.00539 0.000001000.00000 181 D93 0.09738 -0.01848 0.000001000.00000 182 D94 0.00746 -0.10138 0.000001000.00000 183 D95 -0.12346 -0.12571 0.000001000.00000 184 D96 0.14662 0.09619 0.000001000.00000 185 D97 0.01570 0.07186 0.000001000.00000 186 D98 -0.13748 -0.11332 0.000001000.00000 187 D99 -0.14681 -0.10214 0.000001000.00000 188 D100 0.09064 0.00229 0.000001000.00000 189 D101 0.10956 -0.00895 0.000001000.00000 190 D102 -0.00183 -0.05258 0.000001000.00000 191 D103 -0.01111 -0.03454 0.000001000.00000 192 D104 0.01655 -0.05770 0.000001000.00000 193 D105 0.00726 -0.03965 0.000001000.00000 194 D106 -0.07873 -0.04225 0.000001000.00000 195 D107 -0.10492 -0.02640 0.000001000.00000 RFO step: Lambda0=1.527446854D-04 Lambda=-3.58420211D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01375939 RMS(Int)= 0.00016336 Iteration 2 RMS(Cart)= 0.00017946 RMS(Int)= 0.00003485 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00003485 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25859 0.00005 0.00000 -0.00034 -0.00034 2.25825 R2 2.27006 0.00007 0.00000 -0.00050 -0.00050 2.26955 R3 2.76061 -0.00002 0.00000 -0.00280 -0.00280 2.75781 R4 2.66939 -0.00224 0.00000 -0.00157 -0.00158 2.66782 R5 2.57229 0.00044 0.00000 0.00370 0.00371 2.57600 R6 2.88302 -0.00014 0.00000 -0.00142 -0.00142 2.88160 R7 2.92307 -0.00011 0.00000 0.00160 0.00160 2.92467 R8 2.65614 0.00199 0.00000 -0.00274 -0.00273 2.65341 R9 2.03274 0.00043 0.00000 0.00021 0.00021 2.03295 R10 2.03519 0.00095 0.00000 0.00266 0.00267 2.03786 R11 2.90942 0.00080 0.00000 0.00134 0.00134 2.91077 R12 2.85307 0.00273 0.00000 0.01396 0.01389 2.86697 R13 3.74059 0.00028 0.00000 -0.00983 -0.00981 3.73078 R14 2.72530 0.00125 0.00000 0.00882 0.00883 2.73413 R15 2.03234 0.00162 0.00000 0.00391 0.00392 2.03627 R16 2.94887 0.00093 0.00000 0.00011 0.00012 2.94899 R17 3.15025 -0.00022 0.00000 -0.01716 -0.01715 3.13310 R18 4.04402 -0.00085 0.00000 -0.03201 -0.03201 4.01201 R19 2.02754 0.00010 0.00000 -0.00016 -0.00016 2.02738 R20 4.77963 -0.00045 0.00000 -0.04552 -0.04554 4.73410 R21 4.82718 0.00047 0.00000 -0.00399 -0.00397 4.82321 R22 2.04767 -0.00014 0.00000 -0.00040 -0.00040 2.04728 R23 2.04528 0.00006 0.00000 -0.00008 -0.00008 2.04520 R24 2.95485 -0.00029 0.00000 -0.00176 -0.00173 2.95312 R25 2.04523 -0.00012 0.00000 -0.00060 -0.00060 2.04463 R26 2.04638 0.00000 0.00000 0.00037 0.00037 2.04674 R27 3.45056 0.00207 0.00000 -0.04140 -0.04142 3.40914 R28 2.73813 0.00042 0.00000 0.00214 0.00208 2.74022 R29 2.05288 0.00047 0.00000 -0.00046 -0.00047 2.05240 A1 2.07677 -0.00037 0.00000 0.00032 0.00033 2.07710 A2 2.37918 -0.00023 0.00000 -0.00111 -0.00110 2.37808 A3 1.82615 0.00062 0.00000 0.00090 0.00087 1.82702 A4 2.17029 0.00000 0.00000 -0.00131 -0.00131 2.16897 A5 2.24208 -0.00003 0.00000 0.00152 0.00152 2.24360 A6 1.87060 0.00003 0.00000 -0.00025 -0.00025 1.87035 A7 1.95199 -0.00058 0.00000 -0.00053 -0.00054 1.95145 A8 1.99553 -0.00027 0.00000 0.00222 0.00215 1.99768 A9 2.11300 -0.00014 0.00000 -0.00101 -0.00115 2.11185 A10 2.10663 0.00041 0.00000 0.00779 0.00770 2.11433 A11 1.95286 -0.00053 0.00000 -0.00347 -0.00351 1.94935 A12 1.93932 0.00022 0.00000 -0.00898 -0.00899 1.93033 A13 1.67805 0.00000 0.00000 -0.00254 -0.00246 1.67559 A14 0.66690 -0.00041 0.00000 0.00943 0.00949 0.67639 A15 1.96023 0.00044 0.00000 0.00446 0.00447 1.96470 A16 1.97998 0.00025 0.00000 0.00064 0.00060 1.98057 A17 1.93588 -0.00047 0.00000 0.00852 0.00843 1.94431 A18 2.37185 -0.00024 0.00000 -0.00657 -0.00658 2.36528 A19 2.00358 0.00008 0.00000 0.00151 0.00151 2.00509 A20 1.89269 0.00002 0.00000 0.00501 0.00498 1.89767 A21 1.88686 -0.00005 0.00000 0.00060 0.00060 1.88746 A22 2.38185 0.00026 0.00000 0.00715 0.00717 2.38902 A23 1.97595 -0.00009 0.00000 -0.00312 -0.00309 1.97287 A24 1.92858 -0.00021 0.00000 -0.00694 -0.00693 1.92165 A25 1.75872 0.00027 0.00000 0.00330 0.00325 1.76197 A26 1.41541 0.00003 0.00000 -0.00039 -0.00044 1.41497 A27 2.00444 -0.00014 0.00000 -0.00383 -0.00382 2.00063 A28 2.10770 0.00036 0.00000 0.00282 0.00277 2.11047 A29 2.14716 -0.00024 0.00000 -0.00191 -0.00197 2.14519 A30 1.88398 -0.00014 0.00000 -0.00124 -0.00121 1.88277 A31 1.90140 0.00029 0.00000 0.00261 0.00266 1.90406 A32 1.93656 -0.00014 0.00000 -0.00098 -0.00109 1.93547 A33 1.87793 -0.00002 0.00000 0.00033 0.00031 1.87824 A34 1.92961 0.00025 0.00000 0.00177 0.00181 1.93142 A35 1.93264 -0.00024 0.00000 -0.00241 -0.00238 1.93026 A36 1.92431 0.00052 0.00000 0.00142 0.00125 1.92556 A37 1.88610 0.00010 0.00000 0.00940 0.00942 1.89553 A38 1.92630 -0.00033 0.00000 -0.01018 -0.01016 1.91615 A39 1.91950 -0.00024 0.00000 0.00433 0.00433 1.92383 A40 1.92473 -0.00021 0.00000 -0.00535 -0.00534 1.91938 A41 1.88205 0.00015 0.00000 0.00069 0.00071 1.88276 A42 2.29850 0.00000 0.00000 0.00569 0.00564 2.30414 A43 1.54449 0.00051 0.00000 0.01153 0.01156 1.55605 A44 1.94949 0.00030 0.00000 -0.00044 -0.00043 1.94906 A45 1.25824 -0.00098 0.00000 0.00478 0.00472 1.26296 A46 1.98651 -0.00039 0.00000 -0.00191 -0.00194 1.98457 A47 3.49397 0.00081 0.00000 0.01109 0.01114 3.50511 A48 1.66305 0.00047 0.00000 -0.00451 -0.00450 1.65855 A49 0.81217 0.00060 0.00000 0.00956 0.00958 0.82175 A50 0.98902 0.00081 0.00000 0.00774 0.00774 0.99676 A51 2.11325 0.00019 0.00000 0.00747 0.00748 2.12073 A52 1.79570 -0.00032 0.00000 -0.00101 -0.00102 1.79468 A53 1.89852 0.00033 0.00000 -0.00102 -0.00099 1.89753 A54 1.89620 0.00045 0.00000 0.00216 0.00213 1.89833 A55 1.74295 -0.00061 0.00000 -0.01070 -0.01069 1.73226 A56 3.69422 0.00001 0.00000 -0.00203 -0.00201 3.69221 A57 4.11866 0.00002 0.00000 -0.00351 -0.00349 4.11516 A58 0.87489 0.00030 0.00000 0.00518 0.00516 0.88005 A59 1.12166 0.00054 0.00000 0.00921 0.00920 1.13087 D1 3.07402 0.00022 0.00000 0.00823 0.00824 3.08226 D2 -0.02540 -0.00006 0.00000 0.00617 0.00617 -0.01923 D3 -0.43625 -0.00058 0.00000 0.00016 0.00019 -0.43606 D4 -1.55658 0.00029 0.00000 -0.01554 -0.01554 -1.57212 D5 3.06356 -0.00018 0.00000 -0.01103 -0.01104 3.05252 D6 2.65191 -0.00022 0.00000 0.00285 0.00288 2.65480 D7 1.53158 0.00065 0.00000 -0.01285 -0.01284 1.51874 D8 -0.13146 0.00018 0.00000 -0.00834 -0.00834 -0.13981 D9 -3.00173 -0.00001 0.00000 -0.00348 -0.00348 -3.00521 D10 0.16044 -0.00006 0.00000 -0.00158 -0.00159 0.15885 D11 0.81871 -0.00028 0.00000 -0.00792 -0.00792 0.81079 D12 2.93731 0.00016 0.00000 -0.00116 -0.00114 2.93617 D13 -1.18134 0.00015 0.00000 0.00236 0.00235 -1.17900 D14 -2.34458 -0.00022 0.00000 -0.00997 -0.00996 -2.35454 D15 -0.22598 0.00023 0.00000 -0.00320 -0.00319 -0.22917 D16 1.93855 0.00021 0.00000 0.00031 0.00030 1.93886 D17 3.06109 0.00005 0.00000 0.00407 0.00408 3.06517 D18 0.85454 -0.00030 0.00000 0.00789 0.00784 0.86238 D19 -1.15689 0.00016 0.00000 0.00232 0.00232 -1.15457 D20 -1.57028 0.00010 0.00000 0.01477 0.01470 -1.55559 D21 0.30494 -0.00005 0.00000 -0.02208 -0.02203 0.28292 D22 -1.90160 -0.00040 0.00000 -0.01827 -0.01827 -1.91987 D23 2.37015 0.00006 0.00000 -0.02384 -0.02379 2.34636 D24 1.95676 0.00001 0.00000 -0.01139 -0.01142 1.94534 D25 0.12176 0.00001 0.00000 -0.00031 -0.00032 0.12144 D26 3.03716 -0.00011 0.00000 -0.01424 -0.01427 3.02288 D27 2.87945 -0.00003 0.00000 0.02362 0.02368 2.90313 D28 -0.48834 -0.00015 0.00000 0.00969 0.00973 -0.47861 D29 -0.82724 -0.00007 0.00000 -0.02446 -0.02446 -0.85171 D30 -2.92563 -0.00015 0.00000 -0.03639 -0.03641 -2.96204 D31 1.30343 -0.00022 0.00000 -0.03704 -0.03704 1.26638 D32 -3.02972 0.00011 0.00000 -0.01621 -0.01618 -3.04589 D33 1.15508 0.00003 0.00000 -0.02814 -0.02812 1.12696 D34 -0.89904 -0.00003 0.00000 -0.02879 -0.02876 -0.92780 D35 1.01741 -0.00020 0.00000 -0.02768 -0.02770 0.98972 D36 -1.08097 -0.00028 0.00000 -0.03961 -0.03964 -1.12062 D37 -3.13510 -0.00034 0.00000 -0.04025 -0.04028 3.10781 D38 -0.20372 -0.00029 0.00000 -0.01504 -0.01501 -0.21874 D39 -2.30211 -0.00037 0.00000 -0.02697 -0.02696 -2.32907 D40 1.92695 -0.00043 0.00000 -0.02762 -0.02760 1.89935 D41 -1.52692 0.00045 0.00000 -0.01597 -0.01596 -1.54287 D42 -0.28701 0.00018 0.00000 0.00253 0.00259 -0.28442 D43 1.25059 0.00015 0.00000 -0.00431 -0.00428 1.24632 D44 0.51673 -0.00007 0.00000 -0.02109 -0.02109 0.49564 D45 1.75664 -0.00034 0.00000 -0.00259 -0.00254 1.75410 D46 -2.98895 -0.00036 0.00000 -0.00943 -0.00941 -2.99836 D47 2.74205 0.00035 0.00000 -0.00733 -0.00730 2.73475 D48 -2.30123 0.00008 0.00000 0.01117 0.01125 -2.28999 D49 -0.76363 0.00005 0.00000 0.00432 0.00438 -0.75925 D50 2.66919 0.00004 0.00000 0.01037 0.01034 2.67953 D51 1.59209 -0.00021 0.00000 0.00184 0.00190 1.59398 D52 3.00223 0.00015 0.00000 0.00010 0.00011 3.00234 D53 0.09256 0.00019 0.00000 0.01371 0.01370 0.10626 D54 -1.05186 0.00011 0.00000 0.00129 0.00134 -1.05052 D55 2.32166 0.00015 0.00000 0.01490 0.01492 2.33658 D56 0.84072 0.00041 0.00000 0.00764 0.00764 0.84836 D57 -2.06895 0.00045 0.00000 0.02125 0.02122 -2.04773 D58 0.63338 0.00029 0.00000 0.00946 0.00951 0.64289 D59 -2.27629 0.00033 0.00000 0.02307 0.02309 -2.25320 D60 3.11463 0.00009 0.00000 -0.01726 -0.01726 3.09738 D61 -1.13421 0.00014 0.00000 -0.01615 -0.01613 -1.15034 D62 0.99781 -0.00005 0.00000 -0.01805 -0.01805 0.97977 D63 -0.92380 0.00014 0.00000 -0.01356 -0.01357 -0.93736 D64 1.11054 0.00019 0.00000 -0.01245 -0.01244 1.09810 D65 -3.04062 0.00000 0.00000 -0.01434 -0.01435 -3.05497 D66 1.13565 0.00001 0.00000 -0.02116 -0.02116 1.11449 D67 -3.11319 0.00006 0.00000 -0.02004 -0.02004 -3.13323 D68 -0.98117 -0.00013 0.00000 -0.02194 -0.02195 -1.00312 D69 0.73809 -0.00020 0.00000 -0.02533 -0.02535 0.71274 D70 2.77243 -0.00015 0.00000 -0.02422 -0.02423 2.74820 D71 -1.37873 -0.00034 0.00000 -0.02612 -0.02614 -1.40487 D72 1.35039 -0.00011 0.00000 -0.00187 -0.00185 1.34854 D73 -0.71899 -0.00020 0.00000 -0.00769 -0.00770 -0.72669 D74 -2.85416 -0.00008 0.00000 -0.00761 -0.00759 -2.86175 D75 -0.85562 -0.00003 0.00000 0.00052 0.00052 -0.85510 D76 -2.92501 -0.00012 0.00000 -0.00530 -0.00533 -2.93033 D77 1.22301 0.00000 0.00000 -0.00521 -0.00521 1.21780 D78 -2.94938 0.00001 0.00000 0.00535 0.00533 -2.94405 D79 1.26442 -0.00007 0.00000 -0.00047 -0.00052 1.26390 D80 -0.87075 0.00005 0.00000 -0.00039 -0.00040 -0.87115 D81 0.40196 0.00001 0.00000 -0.00782 -0.00783 0.39413 D82 2.27749 0.00011 0.00000 0.00028 0.00025 2.27775 D83 -0.05538 -0.00017 0.00000 0.02900 0.02898 -0.02640 D84 2.02278 0.00014 0.00000 0.04418 0.04417 2.06695 D85 -2.18698 0.00005 0.00000 0.04442 0.04442 -2.14256 D86 -2.14516 -0.00007 0.00000 0.03002 0.03002 -2.11514 D87 -0.06700 0.00024 0.00000 0.04521 0.04521 -0.02179 D88 2.00643 0.00015 0.00000 0.04544 0.04546 2.05188 D89 2.05835 -0.00005 0.00000 0.03002 0.03000 2.08834 D90 -2.14668 0.00026 0.00000 0.04520 0.04519 -2.10149 D91 -0.07325 0.00017 0.00000 0.04544 0.04543 -0.02782 D92 2.35714 0.00010 0.00000 -0.00098 -0.00089 2.35625 D93 1.88477 0.00021 0.00000 0.00042 0.00049 1.88525 D94 0.21903 -0.00022 0.00000 0.00740 0.00739 0.22642 D95 2.47925 0.00006 0.00000 0.01699 0.01698 2.49624 D96 -2.63234 0.00005 0.00000 -0.00330 -0.00327 -2.63561 D97 -0.37211 0.00033 0.00000 0.00629 0.00632 -0.36579 D98 2.30124 -0.00011 0.00000 0.01067 0.01068 2.31192 D99 2.09810 -0.00039 0.00000 0.00800 0.00799 2.10609 D100 2.68380 -0.00008 0.00000 0.00127 0.00131 2.68511 D101 2.44027 -0.00008 0.00000 0.00154 0.00157 2.44185 D102 -1.61126 -0.00038 0.00000 0.00742 0.00744 -1.60382 D103 -1.93137 -0.00050 0.00000 0.00317 0.00318 -1.92819 D104 -1.85712 -0.00031 0.00000 0.00834 0.00834 -1.84878 D105 -2.17723 -0.00043 0.00000 0.00409 0.00409 -2.17315 D106 2.23009 0.00003 0.00000 0.00214 0.00220 2.23229 D107 1.80142 -0.00030 0.00000 -0.00138 -0.00137 1.80005 Item Value Threshold Converged? Maximum Force 0.002730 0.000450 NO RMS Force 0.000469 0.000300 NO Maximum Displacement 0.079697 0.001800 NO RMS Displacement 0.013744 0.001200 NO Predicted change in Energy=-1.086081D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.504717 0.980867 -1.439509 2 8 0 0.503234 5.476344 -1.030702 3 6 0 0.924986 4.375672 -0.800399 4 6 0 0.835720 2.049737 -1.019975 5 8 0 0.190791 3.217590 -1.299958 6 6 0 4.057121 3.887535 -1.264919 7 6 0 3.455225 4.385119 0.071273 8 6 0 3.504620 1.758009 -0.306823 9 6 0 4.138619 2.490622 -1.381380 10 1 0 4.666746 4.532984 -1.872440 11 1 0 4.437287 2.030791 -2.303521 12 1 0 3.445665 0.692674 -0.457459 13 1 0 3.483203 5.460620 0.145000 14 6 0 4.192121 2.147357 1.038919 15 1 0 3.678227 1.626382 1.837788 16 1 0 5.216756 1.799092 1.026768 17 6 0 4.139419 3.692738 1.265025 18 1 0 3.580448 3.920580 2.162971 19 1 0 5.142114 4.082800 1.389668 20 6 0 2.062759 3.831557 -0.166016 21 1 0 2.922047 3.848100 -1.752177 22 6 0 1.987284 2.386098 -0.078692 23 1 0 1.770756 1.968370 0.900185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.514026 0.000000 3 C 3.479912 1.200996 0.000000 4 C 1.195012 3.442716 2.337981 0.000000 5 O 2.262952 2.296103 1.459369 1.363159 0.000000 6 C 4.593341 3.899908 3.203799 3.716844 3.924100 7 C 4.751515 3.334572 2.676193 3.675138 3.728261 8 C 3.299446 4.833046 3.708138 2.777898 3.754751 9 C 3.935478 4.717365 3.770728 3.351737 4.015029 10 H 5.488848 4.351239 3.895483 4.644349 4.700231 11 H 4.161005 5.382255 4.482644 3.823497 4.521986 12 H 3.113945 5.645352 4.476148 2.994972 4.204665 13 H 5.608051 3.203551 2.935195 4.472187 4.237814 14 C 4.593501 5.382692 4.361496 3.938782 4.756720 15 H 4.607443 5.755955 4.700953 4.052886 4.953746 16 H 5.381015 6.322392 5.328845 4.842051 5.717176 17 C 5.280133 4.655475 3.881360 4.339943 4.732501 18 H 5.574934 4.699914 4.005015 4.600514 4.896514 19 H 6.255532 5.414735 4.760917 5.337111 5.700726 20 C 3.489372 2.425927 1.411747 2.325888 2.273114 21 H 3.763279 3.003724 2.274306 2.850086 2.839332 22 C 2.454486 3.557857 2.368068 1.524878 2.325996 23 H 2.837637 4.200097 3.066336 2.137271 2.982863 6 7 8 9 10 6 C 0.000000 7 C 1.547669 0.000000 8 C 2.399601 2.654639 0.000000 9 C 1.404126 2.483213 1.446841 0.000000 10 H 1.075792 2.295140 3.391486 2.165941 0.000000 11 H 2.161184 3.485248 2.220603 1.072842 2.549402 12 H 3.351568 3.730120 1.077545 2.136921 4.270970 13 H 2.189030 1.078388 3.730138 3.402983 2.516217 14 C 2.890348 2.546946 1.560536 2.445105 3.793744 15 H 3.857870 3.283433 2.155649 3.364805 4.815734 16 H 3.310313 3.271620 2.170613 2.727593 4.022695 17 C 2.538767 1.540311 2.572325 2.906638 3.290558 18 H 3.461032 2.146318 3.283648 3.862481 4.223698 19 H 2.874400 2.162211 3.311212 3.349737 3.327159 20 C 2.277762 1.517135 2.529504 2.753981 3.191337 21 H 1.235867 1.974244 2.607090 1.860184 1.878165 22 C 2.818807 2.484638 1.657964 2.517173 3.873779 23 H 3.687592 3.060263 2.123064 3.329423 4.759354 11 12 13 14 15 11 H 0.000000 12 H 2.486325 0.000000 13 H 4.320793 4.806004 0.000000 14 C 3.353445 2.216404 3.504192 0.000000 15 H 4.229675 2.488785 4.195824 1.083371 0.000000 16 H 3.428130 2.562001 4.146022 1.082271 1.747756 17 C 3.947824 3.528261 2.193281 1.562723 2.193304 18 H 4.924939 4.159831 2.540352 2.186768 2.319191 19 H 4.283359 4.216962 2.489893 2.184365 2.894437 20 C 3.667433 3.442376 2.183629 2.970283 3.389360 21 H 2.429515 3.450678 2.552332 3.506541 4.289019 22 C 3.328455 2.266720 3.426441 2.483416 2.666336 23 H 4.168694 2.505177 3.962144 2.431932 2.152789 16 17 18 19 20 16 H 0.000000 17 C 2.191647 0.000000 18 H 2.910184 1.081973 0.000000 19 H 2.313567 1.083089 1.750175 0.000000 20 C 3.937174 2.525800 2.781274 3.459147 0.000000 21 H 4.145678 3.257244 3.970784 3.854215 1.804039 22 C 3.463539 2.853869 3.149263 3.871412 1.450060 23 H 3.452476 2.952476 2.946309 4.009546 2.166453 21 22 23 21 H 0.000000 22 C 2.410764 0.000000 23 H 3.448750 1.086085 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.935966 2.295986 0.047464 2 8 0 -2.114882 -2.213743 -0.034796 3 6 0 -1.558711 -1.157017 -0.162851 4 6 0 -1.552536 1.180898 -0.146479 5 8 0 -2.338729 0.071362 -0.051436 6 6 0 1.207535 -0.765634 1.405278 7 6 0 1.106640 -1.352913 -0.023079 8 6 0 1.204789 1.292735 0.171910 9 6 0 1.342116 0.631268 1.451345 10 1 0 1.501009 -1.380599 2.237756 11 1 0 1.312110 1.157482 2.385791 12 1 0 1.172400 2.368765 0.218975 13 1 0 1.081203 -2.430920 -0.009895 14 6 0 2.309993 0.756560 -0.790542 15 1 0 2.166742 1.226598 -1.756066 16 1 0 3.280306 1.059897 -0.419340 17 6 0 2.231712 -0.799029 -0.917497 18 1 0 2.028556 -1.080983 -1.942142 19 1 0 3.178244 -1.241581 -0.632356 20 6 0 -0.230655 -0.720839 -0.360452 21 1 0 -0.021091 -0.634221 1.429278 22 6 0 -0.162760 0.713145 -0.564792 23 1 0 0.028398 1.051661 -1.578915 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2829836 0.8366931 0.6267982 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.2946878425 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.83D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\final project\Dielsalder_react_prod_ENDO_Qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001779 -0.000038 -0.001269 Ang= 0.25 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.538792990 A.U. after 14 cycles NFock= 14 Conv=0.53D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000017504 0.000024853 -0.000005004 2 8 -0.000061780 0.000078512 -0.000028579 3 6 0.000522061 -0.000245648 0.000271023 4 6 -0.000003487 0.000167740 -0.000003680 5 8 -0.000057337 -0.000143639 0.000012912 6 6 0.000120314 0.000299827 0.000123300 7 6 0.000104550 0.000028834 0.000060691 8 6 -0.000254982 0.000107660 0.000094932 9 6 0.000169145 -0.000285209 -0.000117103 10 1 0.000016453 0.000073394 -0.000052267 11 1 0.000011344 -0.000028306 -0.000008067 12 1 -0.000015622 -0.000190297 -0.000075674 13 1 0.000090720 0.000214105 -0.000007300 14 6 -0.000016149 0.000007578 0.000059964 15 1 -0.000014193 -0.000041787 -0.000038899 16 1 0.000024425 0.000008003 0.000044279 17 6 -0.000085688 -0.000047406 0.000005638 18 1 0.000048413 0.000034562 0.000010300 19 1 0.000023688 -0.000026123 -0.000077545 20 6 -0.001125015 0.000163144 0.000236067 21 1 0.000268714 0.000009564 -0.000528373 22 6 0.000085703 -0.000317778 -0.000045352 23 1 0.000131220 0.000108415 0.000068740 ------------------------------------------------------------------- Cartesian Forces: Max 0.001125015 RMS 0.000201243 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000475664 RMS 0.000071853 Search for a saddle point. Step number 123 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 106 109 110 111 112 114 115 117 118 119 121 122 123 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01508 0.00208 0.00494 0.00850 0.00938 Eigenvalues --- 0.01522 0.01633 0.01932 0.01990 0.02520 Eigenvalues --- 0.02780 0.02866 0.03105 0.03416 0.03764 Eigenvalues --- 0.03980 0.04210 0.04262 0.04368 0.04469 Eigenvalues --- 0.05189 0.05292 0.06014 0.06191 0.06580 Eigenvalues --- 0.07118 0.07759 0.08060 0.08473 0.10984 Eigenvalues --- 0.11212 0.11772 0.12163 0.12592 0.13538 Eigenvalues --- 0.15673 0.16329 0.18087 0.19501 0.20409 Eigenvalues --- 0.23282 0.23579 0.23820 0.25396 0.25797 Eigenvalues --- 0.27308 0.28088 0.28246 0.29393 0.29624 Eigenvalues --- 0.29721 0.30086 0.30736 0.31193 0.34521 Eigenvalues --- 0.35252 0.35664 0.35828 0.36419 0.45440 Eigenvalues --- 0.57672 0.85715 0.874171000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R27 D21 D28 D27 D23 1 0.42427 0.23455 -0.22864 -0.21237 0.20755 D22 D41 D20 D44 D38 1 0.20562 0.19416 -0.17768 0.16166 -0.15189 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00101 0.00358 0.00022 -0.01508 2 R2 0.00073 0.00847 -0.00001 0.00208 3 R3 -0.02419 0.02669 -0.00019 0.00494 4 R4 0.01063 -0.04131 0.00010 0.00850 5 R5 -0.01787 -0.00689 0.00004 0.00938 6 R6 0.00276 0.00809 0.00003 0.01522 7 R7 -0.00860 -0.01707 0.00004 0.01633 8 R8 -0.02315 0.06075 0.00005 0.01932 9 R9 0.00079 0.00496 0.00000 0.01990 10 R10 -0.00803 0.00721 0.00002 0.02520 11 R11 0.00419 -0.01097 -0.00012 0.02780 12 R12 -0.02588 -0.00240 -0.00009 0.02866 13 R13 -0.24345 0.00573 -0.00009 0.03105 14 R14 -0.00804 -0.04804 -0.00005 0.03416 15 R15 0.01141 0.01393 0.00003 0.03764 16 R16 -0.04103 0.00960 -0.00002 0.03980 17 R17 -0.21973 0.07952 -0.00005 0.04210 18 R18 -0.17565 0.02578 0.00001 0.04262 19 R19 0.00092 0.00298 0.00002 0.04368 20 R20 -0.27732 0.03056 0.00003 0.04469 21 R21 -0.23318 -0.13607 0.00007 0.05189 22 R22 0.00162 0.00010 0.00008 0.05292 23 R23 0.00169 -0.00084 -0.00003 0.06014 24 R24 -0.05427 0.00509 -0.00007 0.06191 25 R25 0.00169 -0.00140 0.00008 0.06580 26 R26 0.00165 -0.00008 -0.00003 0.07118 27 R27 -0.05139 0.42427 0.00000 0.07759 28 R28 0.07896 -0.02128 -0.00001 0.08060 29 R29 -0.04087 0.01114 -0.00005 0.08473 30 A1 -0.01404 -0.01208 -0.00014 0.10984 31 A2 -0.01265 0.00574 0.00006 0.11212 32 A3 0.02608 0.00760 0.00033 0.11772 33 A4 -0.01322 0.01614 0.00002 0.12163 34 A5 -0.00611 -0.00421 -0.00017 0.12592 35 A6 0.01894 -0.01106 0.00011 0.13538 36 A7 -0.00054 -0.00635 0.00007 0.15673 37 A8 -0.02117 -0.02514 -0.00004 0.16329 38 A9 0.02109 -0.01023 0.00018 0.18087 39 A10 0.00115 -0.04633 0.00030 0.19501 40 A11 -0.01972 -0.02533 -0.00005 0.20409 41 A12 -0.00055 0.05025 0.00002 0.23282 42 A13 0.12301 0.00507 0.00012 0.23579 43 A14 0.10290 -0.12380 0.00016 0.23820 44 A15 -0.02638 0.00723 -0.00025 0.25396 45 A16 0.05327 -0.01877 -0.00010 0.25797 46 A17 -0.11107 -0.01731 0.00024 0.27308 47 A18 0.04834 0.05796 0.00003 0.28088 48 A19 -0.01779 0.00173 -0.00001 0.28246 49 A20 0.04716 0.01895 0.00005 0.29393 50 A21 0.13501 -0.03979 0.00009 0.29624 51 A22 0.14719 -0.02724 0.00014 0.29721 52 A23 -0.04178 0.00317 0.00005 0.30086 53 A24 -0.04424 0.01986 0.00000 0.30736 54 A25 -0.07691 -0.00715 -0.00006 0.31193 55 A26 -0.09519 0.00920 0.00037 0.34521 56 A27 -0.01815 0.01592 0.00002 0.35252 57 A28 0.00850 -0.01362 0.00008 0.35664 58 A29 0.01459 -0.00588 0.00011 0.35828 59 A30 0.02037 -0.01982 0.00005 0.36419 60 A31 0.00178 0.00343 0.00026 0.45440 61 A32 -0.03627 0.00885 0.00032 0.57672 62 A33 -0.00609 -0.00264 0.00007 0.85715 63 A34 0.00411 -0.00619 0.00001 0.87417 64 A35 0.01706 0.01531 0.000001000.00000 65 A36 0.01146 -0.00603 0.000001000.00000 66 A37 -0.01195 -0.01442 0.000001000.00000 67 A38 0.00487 0.02171 0.000001000.00000 68 A39 -0.00234 -0.01881 0.000001000.00000 69 A40 -0.00440 0.01404 0.000001000.00000 70 A41 0.00208 0.00353 0.000001000.00000 71 A42 0.02416 -0.07362 0.000001000.00000 72 A43 -0.07312 -0.09844 0.000001000.00000 73 A44 -0.03259 0.01226 0.000001000.00000 74 A45 -0.07840 -0.11295 0.000001000.00000 75 A46 -0.03978 0.00123 0.000001000.00000 76 A47 -0.10570 -0.08618 0.000001000.00000 77 A48 0.00569 0.00749 0.000001000.00000 78 A49 0.03366 -0.04117 0.000001000.00000 79 A50 0.06506 -0.00125 0.000001000.00000 80 A51 -0.10036 -0.02924 0.000001000.00000 81 A52 -0.01426 0.01641 0.000001000.00000 82 A53 0.04908 0.02706 0.000001000.00000 83 A54 -0.00077 0.01406 0.000001000.00000 84 A55 0.02532 -0.03158 0.000001000.00000 85 A56 0.03482 0.04347 0.000001000.00000 86 A57 -0.06872 -0.02480 0.000001000.00000 87 A58 -0.03687 0.02915 0.000001000.00000 88 A59 0.00002 0.03968 0.000001000.00000 89 D1 -0.00256 -0.07261 0.000001000.00000 90 D2 0.01010 -0.09850 0.000001000.00000 91 D3 -0.18437 -0.12569 0.000001000.00000 92 D4 0.01016 0.10053 0.000001000.00000 93 D5 0.00447 0.09304 0.000001000.00000 94 D6 -0.20012 -0.09358 0.000001000.00000 95 D7 -0.00559 0.13263 0.000001000.00000 96 D8 -0.01128 0.12515 0.000001000.00000 97 D9 -0.01598 0.07138 0.000001000.00000 98 D10 0.00129 0.03312 0.000001000.00000 99 D11 0.08977 -0.01406 0.000001000.00000 100 D12 0.01146 -0.00002 0.000001000.00000 101 D13 0.08017 0.02478 0.000001000.00000 102 D14 0.07142 0.02670 0.000001000.00000 103 D15 -0.00689 0.04075 0.000001000.00000 104 D16 0.06183 0.06555 0.000001000.00000 105 D17 -0.02662 -0.01295 0.000001000.00000 106 D18 0.02343 -0.04188 0.000001000.00000 107 D19 0.08929 -0.03995 0.000001000.00000 108 D20 0.02201 -0.17768 0.000001000.00000 109 D21 -0.02941 0.23455 0.000001000.00000 110 D22 0.02065 0.20562 0.000001000.00000 111 D23 0.08651 0.20755 0.000001000.00000 112 D24 0.01922 0.06982 0.000001000.00000 113 D25 -0.03672 0.02734 0.000001000.00000 114 D26 -0.01318 0.01107 0.000001000.00000 115 D27 -0.02942 -0.21237 0.000001000.00000 116 D28 -0.00589 -0.22864 0.000001000.00000 117 D29 -0.03132 0.03073 0.000001000.00000 118 D30 -0.02791 0.06672 0.000001000.00000 119 D31 -0.02622 0.05852 0.000001000.00000 120 D32 0.01532 0.01947 0.000001000.00000 121 D33 0.01873 0.05545 0.000001000.00000 122 D34 0.02042 0.04725 0.000001000.00000 123 D35 0.05867 0.05378 0.000001000.00000 124 D36 0.06208 0.08976 0.000001000.00000 125 D37 0.06377 0.08157 0.000001000.00000 126 D38 0.09766 -0.15189 0.000001000.00000 127 D39 0.10107 -0.11590 0.000001000.00000 128 D40 0.10276 -0.12410 0.000001000.00000 129 D41 0.12940 0.19416 0.000001000.00000 130 D42 -0.07649 -0.02444 0.000001000.00000 131 D43 -0.06098 -0.02669 0.000001000.00000 132 D44 0.19125 0.16166 0.000001000.00000 133 D45 -0.01463 -0.05695 0.000001000.00000 134 D46 0.00087 -0.05919 0.000001000.00000 135 D47 0.10395 0.14087 0.000001000.00000 136 D48 -0.10194 -0.07773 0.000001000.00000 137 D49 -0.08644 -0.07998 0.000001000.00000 138 D50 -0.06001 -0.11818 0.000001000.00000 139 D51 -0.15070 0.09719 0.000001000.00000 140 D52 0.02468 -0.00988 0.000001000.00000 141 D53 0.00169 0.00786 0.000001000.00000 142 D54 -0.00590 0.01188 0.000001000.00000 143 D55 -0.02889 0.02962 0.000001000.00000 144 D56 -0.00935 -0.00630 0.000001000.00000 145 D57 -0.03234 0.01144 0.000001000.00000 146 D58 -0.02989 0.03433 0.000001000.00000 147 D59 -0.05289 0.05207 0.000001000.00000 148 D60 0.00302 -0.03000 0.000001000.00000 149 D61 0.00793 -0.04218 0.000001000.00000 150 D62 0.00697 -0.01502 0.000001000.00000 151 D63 -0.01462 -0.00971 0.000001000.00000 152 D64 -0.00971 -0.02189 0.000001000.00000 153 D65 -0.01067 0.00527 0.000001000.00000 154 D66 -0.12955 0.01083 0.000001000.00000 155 D67 -0.12464 -0.00136 0.000001000.00000 156 D68 -0.12560 0.02581 0.000001000.00000 157 D69 -0.12855 -0.00649 0.000001000.00000 158 D70 -0.12364 -0.01867 0.000001000.00000 159 D71 -0.12460 0.00849 0.000001000.00000 160 D72 -0.05308 -0.04341 0.000001000.00000 161 D73 0.04019 -0.05728 0.000001000.00000 162 D74 -0.02252 -0.04885 0.000001000.00000 163 D75 -0.09452 -0.03137 0.000001000.00000 164 D76 -0.00125 -0.04524 0.000001000.00000 165 D77 -0.06396 -0.03681 0.000001000.00000 166 D78 0.01346 -0.03978 0.000001000.00000 167 D79 0.10673 -0.05365 0.000001000.00000 168 D80 0.04402 -0.04522 0.000001000.00000 169 D81 0.01439 -0.07737 0.000001000.00000 170 D82 0.00845 -0.04448 0.000001000.00000 171 D83 0.01913 -0.01304 0.000001000.00000 172 D84 0.01010 -0.04685 0.000001000.00000 173 D85 0.00849 -0.04541 0.000001000.00000 174 D86 0.01454 0.01008 0.000001000.00000 175 D87 0.00551 -0.02373 0.000001000.00000 176 D88 0.00390 -0.02229 0.000001000.00000 177 D89 0.00856 0.00752 0.000001000.00000 178 D90 -0.00048 -0.02629 0.000001000.00000 179 D91 -0.00209 -0.02485 0.000001000.00000 180 D92 0.08717 0.00281 0.000001000.00000 181 D93 0.09638 -0.02330 0.000001000.00000 182 D94 0.00733 -0.10348 0.000001000.00000 183 D95 -0.12325 -0.12014 0.000001000.00000 184 D96 0.14598 0.08936 0.000001000.00000 185 D97 0.01540 0.07270 0.000001000.00000 186 D98 -0.13686 -0.10739 0.000001000.00000 187 D99 -0.14639 -0.09536 0.000001000.00000 188 D100 0.09104 0.00208 0.000001000.00000 189 D101 0.11024 -0.01159 0.000001000.00000 190 D102 -0.00135 -0.04300 0.000001000.00000 191 D103 -0.01078 -0.02542 0.000001000.00000 192 D104 0.01731 -0.05006 0.000001000.00000 193 D105 0.00788 -0.03247 0.000001000.00000 194 D106 -0.07883 -0.03864 0.000001000.00000 195 D107 -0.10504 -0.02059 0.000001000.00000 RFO step: Lambda0=3.087956356D-06 Lambda=-1.44553522D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00271872 RMS(Int)= 0.00000871 Iteration 2 RMS(Cart)= 0.00000827 RMS(Int)= 0.00000331 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000331 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25825 -0.00003 0.00000 0.00021 0.00021 2.25846 R2 2.26955 0.00010 0.00000 0.00044 0.00044 2.27000 R3 2.75781 0.00007 0.00000 0.00239 0.00239 2.76020 R4 2.66782 -0.00048 0.00000 -0.00363 -0.00363 2.66418 R5 2.57600 -0.00012 0.00000 -0.00107 -0.00107 2.57492 R6 2.88160 -0.00007 0.00000 0.00008 0.00007 2.88168 R7 2.92467 0.00002 0.00000 -0.00003 -0.00002 2.92465 R8 2.65341 0.00036 0.00000 -0.00019 -0.00018 2.65323 R9 2.03295 0.00008 0.00000 0.00025 0.00025 2.03321 R10 2.03786 0.00012 0.00000 0.00041 0.00042 2.03827 R11 2.91077 0.00002 0.00000 0.00091 0.00091 2.91168 R12 2.86697 0.00028 0.00000 0.00137 0.00137 2.86834 R13 3.73078 0.00013 0.00000 0.00179 0.00179 3.73257 R14 2.73413 0.00016 0.00000 0.00346 0.00346 2.73760 R15 2.03627 0.00016 0.00000 0.00079 0.00079 2.03706 R16 2.94899 0.00001 0.00000 0.00060 0.00060 2.94959 R17 3.13310 0.00000 0.00000 -0.00988 -0.00988 3.12322 R18 4.01201 -0.00006 0.00000 -0.00104 -0.00104 4.01097 R19 2.02738 0.00002 0.00000 0.00004 0.00004 2.02742 R20 4.73410 0.00003 0.00000 0.00592 0.00592 4.74002 R21 4.82321 0.00012 0.00000 0.00408 0.00408 4.82729 R22 2.04728 0.00000 0.00000 0.00000 0.00000 2.04727 R23 2.04520 0.00002 0.00000 0.00011 0.00011 2.04530 R24 2.95312 0.00002 0.00000 -0.00015 -0.00016 2.95296 R25 2.04463 -0.00001 0.00000 -0.00006 -0.00006 2.04457 R26 2.04674 0.00000 0.00000 0.00007 0.00007 2.04681 R27 3.40914 0.00042 0.00000 0.00273 0.00273 3.41187 R28 2.74022 0.00015 0.00000 0.00283 0.00282 2.74304 R29 2.05240 -0.00002 0.00000 0.00064 0.00065 2.05305 A1 2.07710 -0.00006 0.00000 -0.00108 -0.00108 2.07602 A2 2.37808 0.00001 0.00000 0.00156 0.00157 2.37965 A3 1.82702 0.00005 0.00000 -0.00049 -0.00050 1.82652 A4 2.16897 0.00000 0.00000 0.00042 0.00043 2.16940 A5 2.24360 0.00000 0.00000 -0.00047 -0.00047 2.24314 A6 1.87035 0.00001 0.00000 0.00005 0.00004 1.87039 A7 1.95145 -0.00004 0.00000 -0.00030 -0.00031 1.95114 A8 1.99768 -0.00003 0.00000 -0.00042 -0.00042 1.99725 A9 2.11185 0.00000 0.00000 0.00094 0.00094 2.11280 A10 2.11433 0.00004 0.00000 0.00002 0.00002 2.11435 A11 1.94935 -0.00007 0.00000 -0.00021 -0.00021 1.94915 A12 1.93033 -0.00003 0.00000 -0.00193 -0.00193 1.92841 A13 1.67559 0.00010 0.00000 0.00201 0.00201 1.67760 A14 0.67639 0.00003 0.00000 0.00151 0.00152 0.67791 A15 1.96470 0.00005 0.00000 0.00003 0.00003 1.96472 A16 1.98057 0.00003 0.00000 0.00131 0.00131 1.98188 A17 1.94431 -0.00009 0.00000 -0.00108 -0.00108 1.94324 A18 2.36528 -0.00001 0.00000 -0.00164 -0.00164 2.36364 A19 2.00509 -0.00003 0.00000 -0.00195 -0.00196 2.00313 A20 1.89767 -0.00002 0.00000 -0.00290 -0.00290 1.89477 A21 1.88746 0.00007 0.00000 0.00242 0.00242 1.88988 A22 2.38902 0.00007 0.00000 0.00123 0.00122 2.39024 A23 1.97287 0.00002 0.00000 0.00004 0.00003 1.97290 A24 1.92165 -0.00001 0.00000 0.00163 0.00163 1.92328 A25 1.76197 -0.00003 0.00000 0.00132 0.00132 1.76329 A26 1.41497 -0.00004 0.00000 -0.00012 -0.00012 1.41485 A27 2.00063 -0.00004 0.00000 0.00019 0.00018 2.00081 A28 2.11047 0.00004 0.00000 0.00078 0.00077 2.11125 A29 2.14519 0.00001 0.00000 0.00012 0.00011 2.14530 A30 1.88277 -0.00003 0.00000 -0.00064 -0.00064 1.88214 A31 1.90406 0.00003 0.00000 0.00135 0.00135 1.90540 A32 1.93547 -0.00001 0.00000 -0.00107 -0.00108 1.93439 A33 1.87824 -0.00001 0.00000 0.00000 0.00000 1.87824 A34 1.93142 0.00004 0.00000 0.00072 0.00072 1.93214 A35 1.93026 -0.00002 0.00000 -0.00032 -0.00032 1.92994 A36 1.92556 0.00009 0.00000 0.00109 0.00109 1.92664 A37 1.89553 -0.00002 0.00000 0.00017 0.00017 1.89570 A38 1.91615 -0.00004 0.00000 -0.00085 -0.00085 1.91530 A39 1.92383 -0.00002 0.00000 0.00023 0.00023 1.92406 A40 1.91938 -0.00003 0.00000 -0.00075 -0.00075 1.91863 A41 1.88276 0.00002 0.00000 0.00009 0.00009 1.88285 A42 2.30414 0.00001 0.00000 0.00222 0.00221 2.30636 A43 1.55605 0.00006 0.00000 0.00548 0.00548 1.56153 A44 1.94906 0.00005 0.00000 0.00097 0.00096 1.95002 A45 1.26296 -0.00012 0.00000 -0.00030 -0.00030 1.26266 A46 1.98457 -0.00008 0.00000 -0.00172 -0.00173 1.98285 A47 3.50511 0.00011 0.00000 0.00645 0.00644 3.51155 A48 1.65855 0.00006 0.00000 0.00092 0.00092 1.65947 A49 0.82175 0.00003 0.00000 -0.00010 -0.00010 0.82165 A50 0.99676 0.00007 0.00000 -0.00006 -0.00006 0.99670 A51 2.12073 0.00001 0.00000 0.00014 0.00013 2.12086 A52 1.79468 -0.00007 0.00000 -0.00180 -0.00180 1.79288 A53 1.89753 0.00004 0.00000 -0.00010 -0.00011 1.89743 A54 1.89833 0.00008 0.00000 0.00197 0.00197 1.90030 A55 1.73226 -0.00003 0.00000 0.00448 0.00448 1.73674 A56 3.69221 -0.00003 0.00000 -0.00190 -0.00191 3.69030 A57 4.11516 0.00005 0.00000 0.00717 0.00716 4.12233 A58 0.88005 0.00002 0.00000 -0.00438 -0.00438 0.87567 A59 1.13087 0.00004 0.00000 -0.00552 -0.00551 1.12535 D1 3.08226 0.00000 0.00000 -0.00425 -0.00425 3.07801 D2 -0.01923 -0.00001 0.00000 -0.00416 -0.00416 -0.02339 D3 -0.43606 -0.00006 0.00000 0.00482 0.00483 -0.43123 D4 -1.57212 0.00005 0.00000 0.00073 0.00072 -1.57140 D5 3.05252 0.00000 0.00000 -0.00020 -0.00020 3.05232 D6 2.65480 -0.00005 0.00000 0.00460 0.00461 2.65941 D7 1.51874 0.00006 0.00000 0.00050 0.00050 1.51924 D8 -0.13981 0.00001 0.00000 -0.00042 -0.00042 -0.14023 D9 -3.00521 0.00000 0.00000 0.00695 0.00695 -2.99826 D10 0.15885 0.00001 0.00000 0.00688 0.00689 0.16574 D11 0.81079 -0.00003 0.00000 -0.00764 -0.00763 0.80316 D12 2.93617 0.00002 0.00000 -0.00647 -0.00647 2.92970 D13 -1.17900 -0.00003 0.00000 -0.01363 -0.01363 -1.19263 D14 -2.35454 -0.00004 0.00000 -0.00755 -0.00755 -2.36209 D15 -0.22917 0.00001 0.00000 -0.00638 -0.00638 -0.23555 D16 1.93886 -0.00004 0.00000 -0.01355 -0.01354 1.92531 D17 3.06517 0.00000 0.00000 0.00000 0.00000 3.06518 D18 0.86238 0.00000 0.00000 0.00161 0.00161 0.86399 D19 -1.15457 0.00006 0.00000 0.00244 0.00244 -1.15214 D20 -1.55559 0.00000 0.00000 0.00304 0.00304 -1.55254 D21 0.28292 -0.00003 0.00000 -0.00154 -0.00154 0.28137 D22 -1.91987 -0.00003 0.00000 0.00006 0.00006 -1.91981 D23 2.34636 0.00003 0.00000 0.00089 0.00089 2.34725 D24 1.94534 -0.00003 0.00000 0.00150 0.00149 1.94684 D25 0.12144 -0.00003 0.00000 -0.00025 -0.00025 0.12118 D26 3.02288 -0.00003 0.00000 0.00449 0.00449 3.02738 D27 2.90313 -0.00001 0.00000 0.00151 0.00150 2.90464 D28 -0.47861 -0.00001 0.00000 0.00625 0.00625 -0.47236 D29 -0.85171 -0.00005 0.00000 -0.00104 -0.00104 -0.85275 D30 -2.96204 -0.00006 0.00000 -0.00210 -0.00210 -2.96414 D31 1.26638 -0.00006 0.00000 -0.00183 -0.00183 1.26455 D32 -3.04589 0.00002 0.00000 0.00072 0.00072 -3.04518 D33 1.12696 0.00000 0.00000 -0.00034 -0.00034 1.12662 D34 -0.92780 0.00001 0.00000 -0.00007 -0.00007 -0.92787 D35 0.98972 0.00002 0.00000 -0.00019 -0.00018 0.98953 D36 -1.12062 0.00000 0.00000 -0.00124 -0.00124 -1.12186 D37 3.10781 0.00001 0.00000 -0.00097 -0.00097 3.10684 D38 -0.21874 -0.00002 0.00000 0.00031 0.00031 -0.21843 D39 -2.32907 -0.00004 0.00000 -0.00075 -0.00075 -2.32982 D40 1.89935 -0.00003 0.00000 -0.00048 -0.00048 1.89887 D41 -1.54287 0.00001 0.00000 -0.00650 -0.00651 -1.54938 D42 -0.28442 -0.00004 0.00000 -0.00007 -0.00007 -0.28448 D43 1.24632 -0.00003 0.00000 -0.00098 -0.00098 1.24533 D44 0.49564 0.00000 0.00000 -0.00521 -0.00522 0.49043 D45 1.75410 -0.00005 0.00000 0.00122 0.00123 1.75532 D46 -2.99836 -0.00004 0.00000 0.00031 0.00031 -2.99804 D47 2.73475 0.00002 0.00000 -0.00500 -0.00501 2.72974 D48 -2.28999 -0.00003 0.00000 0.00144 0.00144 -2.28855 D49 -0.75925 -0.00002 0.00000 0.00053 0.00052 -0.75873 D50 2.67953 -0.00004 0.00000 0.00093 0.00093 2.68046 D51 1.59398 -0.00005 0.00000 -0.00036 -0.00035 1.59363 D52 3.00234 0.00001 0.00000 0.00155 0.00154 3.00389 D53 0.10626 0.00001 0.00000 -0.00341 -0.00341 0.10284 D54 -1.05052 0.00001 0.00000 -0.00240 -0.00240 -1.05292 D55 2.33658 0.00000 0.00000 -0.00736 -0.00735 2.32922 D56 0.84836 0.00000 0.00000 -0.00108 -0.00108 0.84728 D57 -2.04773 -0.00001 0.00000 -0.00604 -0.00604 -2.05377 D58 0.64289 -0.00004 0.00000 -0.00524 -0.00524 0.63764 D59 -2.25320 -0.00005 0.00000 -0.01020 -0.01020 -2.26340 D60 3.09738 0.00005 0.00000 0.00260 0.00260 3.09998 D61 -1.15034 0.00004 0.00000 0.00297 0.00297 -1.14737 D62 0.97977 0.00003 0.00000 0.00278 0.00278 0.98254 D63 -0.93736 0.00002 0.00000 -0.00235 -0.00235 -0.93971 D64 1.09810 0.00001 0.00000 -0.00198 -0.00198 1.09612 D65 -3.05497 -0.00001 0.00000 -0.00217 -0.00217 -3.05715 D66 1.11449 -0.00001 0.00000 0.00034 0.00034 1.11483 D67 -3.13323 -0.00002 0.00000 0.00072 0.00072 -3.13251 D68 -1.00312 -0.00003 0.00000 0.00052 0.00052 -1.00260 D69 0.71274 -0.00001 0.00000 0.00171 0.00171 0.71445 D70 2.74820 -0.00002 0.00000 0.00208 0.00208 2.75029 D71 -1.40487 -0.00003 0.00000 0.00188 0.00189 -1.40298 D72 1.34854 -0.00001 0.00000 0.00193 0.00193 1.35047 D73 -0.72669 0.00002 0.00000 0.00257 0.00257 -0.72412 D74 -2.86175 0.00003 0.00000 0.00541 0.00540 -2.85634 D75 -0.85510 -0.00001 0.00000 0.00161 0.00161 -0.85349 D76 -2.93033 0.00001 0.00000 0.00225 0.00225 -2.92808 D77 1.21780 0.00002 0.00000 0.00509 0.00509 1.22289 D78 -2.94405 -0.00001 0.00000 0.00017 0.00016 -2.94389 D79 1.26390 0.00001 0.00000 0.00081 0.00081 1.26471 D80 -0.87115 0.00002 0.00000 0.00364 0.00364 -0.86751 D81 0.39413 0.00006 0.00000 0.00804 0.00804 0.40217 D82 2.27775 0.00000 0.00000 0.00386 0.00386 2.28161 D83 -0.02640 -0.00001 0.00000 -0.00194 -0.00194 -0.02833 D84 2.06695 0.00001 0.00000 -0.00088 -0.00088 2.06607 D85 -2.14256 0.00001 0.00000 -0.00109 -0.00109 -2.14366 D86 -2.11514 0.00001 0.00000 -0.00091 -0.00091 -2.11605 D87 -0.02179 0.00003 0.00000 0.00014 0.00014 -0.02164 D88 2.05188 0.00003 0.00000 -0.00007 -0.00007 2.05182 D89 2.08834 0.00001 0.00000 -0.00117 -0.00117 2.08717 D90 -2.10149 0.00003 0.00000 -0.00012 -0.00012 -2.10161 D91 -0.02782 0.00002 0.00000 -0.00033 -0.00033 -0.02815 D92 2.35625 0.00003 0.00000 0.00000 0.00001 2.35625 D93 1.88525 0.00003 0.00000 0.00072 0.00072 1.88597 D94 0.22642 0.00000 0.00000 0.00415 0.00415 0.23057 D95 2.49624 0.00001 0.00000 0.00431 0.00431 2.50055 D96 -2.63561 0.00003 0.00000 -0.00063 -0.00063 -2.63623 D97 -0.36579 0.00004 0.00000 -0.00046 -0.00046 -0.36626 D98 2.31192 0.00000 0.00000 0.00366 0.00364 2.31556 D99 2.10609 -0.00003 0.00000 0.00341 0.00340 2.10949 D100 2.68511 -0.00002 0.00000 -0.00157 -0.00157 2.68354 D101 2.44185 -0.00001 0.00000 -0.00062 -0.00062 2.44123 D102 -1.60382 -0.00004 0.00000 -0.00199 -0.00199 -1.60581 D103 -1.92819 -0.00005 0.00000 -0.00179 -0.00179 -1.92997 D104 -1.84878 -0.00003 0.00000 -0.00166 -0.00166 -1.85044 D105 -2.17315 -0.00004 0.00000 -0.00146 -0.00146 -2.17460 D106 2.23229 0.00001 0.00000 0.00260 0.00261 2.23490 D107 1.80005 -0.00002 0.00000 0.00121 0.00121 1.80126 Item Value Threshold Converged? Maximum Force 0.000476 0.000450 NO RMS Force 0.000072 0.000300 YES Maximum Displacement 0.013615 0.001800 NO RMS Displacement 0.002719 0.001200 NO Predicted change in Energy=-5.697239D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.509500 0.981106 -1.444400 2 8 0 0.497901 5.475386 -1.025383 3 6 0 0.922756 4.375424 -0.796174 4 6 0 0.836624 2.049433 -1.020150 5 8 0 0.186740 3.215620 -1.292754 6 6 0 4.060394 3.887696 -1.265185 7 6 0 3.455381 4.386132 0.069267 8 6 0 3.500842 1.758390 -0.306650 9 6 0 4.139751 2.490701 -1.380975 10 1 0 4.671863 4.532001 -1.872305 11 1 0 4.444179 2.029420 -2.300531 12 1 0 3.442811 0.692756 -0.458515 13 1 0 3.484964 5.461810 0.142978 14 6 0 4.190608 2.147042 1.038503 15 1 0 3.676913 1.626106 1.837522 16 1 0 5.215295 1.798767 1.026119 17 6 0 4.138482 3.692513 1.263549 18 1 0 3.579994 3.921385 2.161495 19 1 0 5.141671 4.081578 1.387649 20 6 0 2.062138 3.832506 -0.167958 21 1 0 2.923198 3.846820 -1.754822 22 6 0 1.988700 2.385521 -0.079333 23 1 0 1.769160 1.973525 0.901680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.513786 0.000000 3 C 3.480283 1.201230 0.000000 4 C 1.195123 3.442661 2.338337 0.000000 5 O 2.262791 2.296704 1.460636 1.362591 0.000000 6 C 4.592302 3.907636 3.209770 3.719133 3.931621 7 C 4.750116 3.336378 2.676433 3.674899 3.729506 8 C 3.293444 4.832213 3.706080 2.773418 3.752225 9 C 3.932127 4.722061 3.774021 3.351949 4.019899 10 H 5.487916 4.362248 3.903636 4.647405 4.710102 11 H 4.160965 5.392012 4.490796 3.828085 4.533042 12 H 3.107962 5.645120 4.475124 2.991357 4.202713 13 H 5.608018 3.207459 2.937202 4.473354 4.240870 14 C 4.590727 5.382711 4.360112 3.936596 4.754742 15 H 4.606467 5.754936 4.698987 4.051263 4.950402 16 H 5.377410 6.322973 5.327833 4.839712 5.715856 17 C 5.277711 4.655284 3.879397 4.337887 4.730579 18 H 5.574554 4.697915 4.001858 4.599256 4.893272 19 H 6.252235 5.415720 4.759692 5.334843 5.699630 20 C 3.488621 2.425091 1.409825 2.325396 2.272186 21 H 3.759604 3.011041 2.280394 2.850287 2.846071 22 C 2.454348 3.558757 2.368504 1.524917 2.325621 23 H 2.841783 4.194365 3.060755 2.137479 2.976977 6 7 8 9 10 6 C 0.000000 7 C 1.547656 0.000000 8 C 2.401214 2.654884 0.000000 9 C 1.404030 2.482785 1.448674 0.000000 10 H 1.075926 2.295823 3.393447 2.165976 0.000000 11 H 2.161578 3.485362 2.222364 1.072865 2.549142 12 H 3.352576 3.730917 1.077964 2.137584 4.271905 13 H 2.189036 1.078607 3.730649 3.402745 2.516871 14 C 2.890295 2.548234 1.560854 2.444291 3.793736 15 H 3.858579 3.285353 2.155452 3.364590 4.816323 16 H 3.308699 3.272204 2.171924 2.725742 4.020789 17 C 2.537457 1.540793 2.571565 2.904800 3.289805 18 H 3.460354 2.146843 3.282766 3.861253 4.223336 19 H 2.871285 2.162049 3.310616 3.346642 3.324290 20 C 2.280347 1.517862 2.528055 2.754692 3.194488 21 H 1.238802 1.975190 2.606226 1.859791 1.881782 22 C 2.820406 2.485091 1.652737 2.516418 3.875756 23 H 3.689052 3.058909 2.122515 3.331319 4.760932 11 12 13 14 15 11 H 0.000000 12 H 2.486450 0.000000 13 H 4.321127 4.807022 0.000000 14 C 3.350713 2.217028 3.505365 0.000000 15 H 4.227865 2.489524 4.197732 1.083369 0.000000 16 H 3.422634 2.563026 4.146308 1.082327 1.747800 17 C 3.944870 3.528174 2.193896 1.562640 2.193748 18 H 4.923009 4.160207 2.540935 2.186836 2.320056 19 H 4.277911 4.216464 2.489764 2.183770 2.894347 20 C 3.670573 3.442196 2.185348 2.970980 3.390818 21 H 2.431898 3.449425 2.554490 3.506884 4.290057 22 C 3.330152 2.263553 3.428087 2.480893 2.664790 23 H 4.172890 2.508308 3.960776 2.431510 2.153142 16 17 18 19 20 16 H 0.000000 17 C 2.191386 0.000000 18 H 2.910119 1.081941 0.000000 19 H 2.312434 1.083125 1.750238 0.000000 20 C 3.937552 2.525869 2.781751 3.459115 0.000000 21 H 4.145101 3.257498 3.971710 3.853811 1.805482 22 C 3.460812 2.851863 3.148397 3.869092 1.451555 23 H 3.452806 2.949501 2.942857 4.006730 2.164664 21 22 23 21 H 0.000000 22 C 2.411627 0.000000 23 H 3.449354 1.086427 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.932128 2.296715 0.052467 2 8 0 -2.118467 -2.212410 -0.033115 3 6 0 -1.559663 -1.156922 -0.162091 4 6 0 -1.551258 1.181342 -0.145521 5 8 0 -2.339493 0.073522 -0.055657 6 6 0 1.212596 -0.763491 1.407119 7 6 0 1.105656 -1.354356 -0.019303 8 6 0 1.202340 1.292266 0.166317 9 6 0 1.346060 0.633567 1.448549 10 1 0 1.509065 -1.375756 2.240698 11 1 0 1.324112 1.162762 2.381560 12 1 0 1.170870 2.368777 0.212579 13 1 0 1.081287 -2.432566 -0.003138 14 6 0 2.307769 0.754237 -0.795357 15 1 0 2.163434 1.222193 -1.761729 16 1 0 3.278741 1.058018 -0.426085 17 6 0 2.228822 -0.801609 -0.917643 18 1 0 2.024333 -1.086731 -1.941111 19 1 0 3.175956 -1.242898 -0.632406 20 6 0 -0.232609 -0.722393 -0.356308 21 1 0 -0.018677 -0.629804 1.434063 22 6 0 -0.161995 0.712435 -0.564386 23 1 0 0.025289 1.042926 -1.582239 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2828333 0.8367068 0.6268293 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.2806325223 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.82D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\final project\Dielsalder_react_prod_ENDO_Qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000600 -0.000531 0.000327 Ang= 0.10 deg. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.538796409 A.U. after 13 cycles NFock= 13 Conv=0.59D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000008719 -0.000046924 -0.000028419 2 8 0.000028885 -0.000060100 0.000016092 3 6 -0.000361678 0.000171664 -0.000100949 4 6 0.000031320 -0.000189930 0.000158606 5 8 0.000034170 0.000074015 -0.000063691 6 6 -0.000084902 -0.000204185 0.000016148 7 6 -0.000097823 -0.000208032 0.000100115 8 6 -0.000091521 -0.000082768 -0.000094317 9 6 -0.000131723 0.000237631 0.000036064 10 1 -0.000109176 -0.000013038 -0.000032561 11 1 0.000021880 -0.000010908 0.000021153 12 1 -0.000014425 0.000074278 0.000026805 13 1 -0.000013742 0.000023857 0.000021017 14 6 0.000085154 -0.000021730 -0.000085566 15 1 -0.000018534 0.000017399 -0.000014618 16 1 -0.000018925 -0.000020675 -0.000005962 17 6 0.000075239 0.000190253 0.000101337 18 1 0.000016800 0.000039720 -0.000003045 19 1 0.000008240 -0.000004623 0.000012130 20 6 0.000537788 0.000050788 -0.000010932 21 1 0.000295433 0.000009775 0.000006609 22 6 -0.000200170 0.000062132 0.000067716 23 1 0.000016431 -0.000088600 -0.000143730 ------------------------------------------------------------------- Cartesian Forces: Max 0.000537788 RMS 0.000121098 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000321907 RMS 0.000052653 Search for a saddle point. Step number 124 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 106 109 110 111 112 114 115 117 118 119 121 122 123 124 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01422 0.00179 0.00323 0.00836 0.00994 Eigenvalues --- 0.01534 0.01668 0.01896 0.01977 0.02519 Eigenvalues --- 0.02788 0.02855 0.03097 0.03381 0.03763 Eigenvalues --- 0.03978 0.04214 0.04263 0.04372 0.04460 Eigenvalues --- 0.05180 0.05355 0.06026 0.06177 0.06579 Eigenvalues --- 0.07121 0.07759 0.08060 0.08483 0.10965 Eigenvalues --- 0.11232 0.11790 0.12164 0.12627 0.13498 Eigenvalues --- 0.15699 0.16344 0.18117 0.19521 0.20494 Eigenvalues --- 0.23307 0.23588 0.23825 0.25469 0.25798 Eigenvalues --- 0.27370 0.28088 0.28254 0.29388 0.29634 Eigenvalues --- 0.29774 0.30089 0.30736 0.31200 0.34596 Eigenvalues --- 0.35253 0.35667 0.35837 0.36416 0.45449 Eigenvalues --- 0.57667 0.85717 0.874181000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R27 D28 D21 D27 D23 1 0.41777 -0.24623 0.23441 -0.21931 0.21420 D22 D41 D20 D44 D47 1 0.20637 0.19418 -0.17672 0.16690 0.14387 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00099 0.00295 0.00001 -0.01422 2 R2 0.00072 0.00979 0.00002 0.00179 3 R3 -0.02417 0.02529 -0.00004 0.00323 4 R4 0.01063 -0.05011 0.00001 0.00836 5 R5 -0.01765 -0.01018 -0.00007 0.00994 6 R6 0.00266 0.01140 0.00000 0.01534 7 R7 -0.00861 -0.01426 -0.00006 0.01668 8 R8 -0.02320 0.06517 0.00003 0.01896 9 R9 0.00077 0.00588 0.00003 0.01977 10 R10 -0.00797 0.00436 -0.00001 0.02519 11 R11 0.00416 -0.00946 0.00004 0.02788 12 R12 -0.02602 -0.00466 -0.00001 0.02855 13 R13 -0.24332 0.00965 -0.00009 0.03097 14 R14 -0.00818 -0.04936 -0.00004 0.03381 15 R15 0.01150 0.01359 0.00000 0.03763 16 R16 -0.04097 0.00500 -0.00001 0.03978 17 R17 -0.21965 0.08715 0.00003 0.04214 18 R18 -0.17541 0.03441 -0.00001 0.04263 19 R19 0.00091 0.00311 0.00006 0.04372 20 R20 -0.27702 0.03688 0.00002 0.04460 21 R21 -0.23285 -0.12860 0.00004 0.05180 22 R22 0.00161 0.00036 -0.00013 0.05355 23 R23 0.00167 -0.00025 0.00008 0.06026 24 R24 -0.05411 0.00037 0.00000 0.06177 25 R25 0.00167 -0.00073 0.00008 0.06579 26 R26 0.00163 -0.00028 0.00010 0.07121 27 R27 -0.05118 0.41777 0.00002 0.07759 28 R28 0.07880 -0.02301 0.00000 0.08060 29 R29 -0.04127 0.01334 0.00007 0.08483 30 A1 -0.01397 -0.01202 0.00004 0.10965 31 A2 -0.01265 0.00594 -0.00004 0.11232 32 A3 0.02600 0.00748 -0.00012 0.11790 33 A4 -0.01307 0.01494 0.00000 0.12164 34 A5 -0.00601 -0.00652 0.00007 0.12627 35 A6 0.01869 -0.00769 0.00005 0.13498 36 A7 -0.00038 -0.00821 0.00006 0.15699 37 A8 -0.02115 -0.02549 0.00010 0.16344 38 A9 0.02107 -0.01132 0.00020 0.18117 39 A10 0.00115 -0.04662 -0.00010 0.19521 40 A11 -0.01996 -0.02385 0.00017 0.20494 41 A12 -0.00034 0.04745 -0.00026 0.23307 42 A13 0.12273 0.00941 0.00004 0.23588 43 A14 0.10246 -0.11575 0.00002 0.23825 44 A15 -0.02633 0.00738 0.00019 0.25469 45 A16 0.05317 -0.01506 0.00002 0.25798 46 A17 -0.11091 -0.02374 -0.00015 0.27370 47 A18 0.04810 0.05613 0.00001 0.28088 48 A19 -0.01800 0.00322 0.00004 0.28254 49 A20 0.04738 0.02338 -0.00009 0.29388 50 A21 0.13496 -0.03941 -0.00007 0.29634 51 A22 0.14692 -0.02828 0.00024 0.29774 52 A23 -0.04148 0.00416 -0.00006 0.30089 53 A24 -0.04434 0.01540 0.00000 0.30736 54 A25 -0.07700 -0.01049 0.00009 0.31200 55 A26 -0.09510 0.00299 -0.00020 0.34596 56 A27 -0.01822 0.01537 0.00001 0.35253 57 A28 0.00849 -0.01683 -0.00005 0.35667 58 A29 0.01453 -0.00447 -0.00008 0.35837 59 A30 0.02042 -0.01634 -0.00006 0.36416 60 A31 0.00176 0.00340 -0.00026 0.45449 61 A32 -0.03634 0.00500 -0.00008 0.57667 62 A33 -0.00612 -0.00327 -0.00006 0.85717 63 A34 0.00411 -0.00303 0.00003 0.87418 64 A35 0.01712 0.01335 0.000001000.00000 65 A36 0.01138 0.00101 0.000001000.00000 66 A37 -0.01194 -0.01642 0.000001000.00000 67 A38 0.00491 0.01989 0.000001000.00000 68 A39 -0.00231 -0.02107 0.000001000.00000 69 A40 -0.00438 0.01287 0.000001000.00000 70 A41 0.00207 0.00358 0.000001000.00000 71 A42 0.02471 -0.07966 0.000001000.00000 72 A43 -0.07318 -0.10566 0.000001000.00000 73 A44 -0.03264 0.01863 0.000001000.00000 74 A45 -0.07832 -0.10910 0.000001000.00000 75 A46 -0.03959 0.00064 0.000001000.00000 76 A47 -0.10582 -0.08703 0.000001000.00000 77 A48 0.00499 0.00249 0.000001000.00000 78 A49 0.03354 -0.04186 0.000001000.00000 79 A50 0.06484 -0.00229 0.000001000.00000 80 A51 -0.10057 -0.02358 0.000001000.00000 81 A52 -0.01402 0.01032 0.000001000.00000 82 A53 0.04933 0.03199 0.000001000.00000 83 A54 -0.00110 0.01612 0.000001000.00000 84 A55 0.02577 -0.03131 0.000001000.00000 85 A56 0.03531 0.04231 0.000001000.00000 86 A57 -0.06858 -0.01562 0.000001000.00000 87 A58 -0.03707 0.02946 0.000001000.00000 88 A59 -0.00011 0.03706 0.000001000.00000 89 D1 -0.00259 -0.06902 0.000001000.00000 90 D2 0.01014 -0.09743 0.000001000.00000 91 D3 -0.18485 -0.13157 0.000001000.00000 92 D4 0.00964 0.09448 0.000001000.00000 93 D5 0.00465 0.09200 0.000001000.00000 94 D6 -0.20070 -0.09620 0.000001000.00000 95 D7 -0.00621 0.12985 0.000001000.00000 96 D8 -0.01121 0.12737 0.000001000.00000 97 D9 -0.01610 0.06073 0.000001000.00000 98 D10 0.00126 0.02885 0.000001000.00000 99 D11 0.09023 -0.00249 0.000001000.00000 100 D12 0.01164 0.01275 0.000001000.00000 101 D13 0.08021 0.02837 0.000001000.00000 102 D14 0.07180 0.03154 0.000001000.00000 103 D15 -0.00679 0.04677 0.000001000.00000 104 D16 0.06179 0.06239 0.000001000.00000 105 D17 -0.02647 -0.01939 0.000001000.00000 106 D18 0.02339 -0.04743 0.000001000.00000 107 D19 0.08930 -0.03960 0.000001000.00000 108 D20 0.02212 -0.17672 0.000001000.00000 109 D21 -0.02926 0.23441 0.000001000.00000 110 D22 0.02060 0.20637 0.000001000.00000 111 D23 0.08651 0.21420 0.000001000.00000 112 D24 0.01933 0.07709 0.000001000.00000 113 D25 -0.03684 0.02678 0.000001000.00000 114 D26 -0.01351 -0.00015 0.000001000.00000 115 D27 -0.02956 -0.21931 0.000001000.00000 116 D28 -0.00622 -0.24623 0.000001000.00000 117 D29 -0.03122 0.03279 0.000001000.00000 118 D30 -0.02779 0.06855 0.000001000.00000 119 D31 -0.02612 0.06248 0.000001000.00000 120 D32 0.01537 0.02175 0.000001000.00000 121 D33 0.01880 0.05751 0.000001000.00000 122 D34 0.02047 0.05144 0.000001000.00000 123 D35 0.05870 0.05631 0.000001000.00000 124 D36 0.06212 0.09208 0.000001000.00000 125 D37 0.06379 0.08600 0.000001000.00000 126 D38 0.09726 -0.13842 0.000001000.00000 127 D39 0.10069 -0.10265 0.000001000.00000 128 D40 0.10236 -0.10872 0.000001000.00000 129 D41 0.12989 0.19418 0.000001000.00000 130 D42 -0.07623 -0.02779 0.000001000.00000 131 D43 -0.06101 -0.03029 0.000001000.00000 132 D44 0.19185 0.16690 0.000001000.00000 133 D45 -0.01427 -0.05507 0.000001000.00000 134 D46 0.00095 -0.05757 0.000001000.00000 135 D47 0.10450 0.14387 0.000001000.00000 136 D48 -0.10162 -0.07810 0.000001000.00000 137 D49 -0.08640 -0.08059 0.000001000.00000 138 D50 -0.05977 -0.11815 0.000001000.00000 139 D51 -0.15017 0.08477 0.000001000.00000 140 D52 0.02442 -0.01686 0.000001000.00000 141 D53 0.00161 0.01244 0.000001000.00000 142 D54 -0.00572 0.01091 0.000001000.00000 143 D55 -0.02853 0.04021 0.000001000.00000 144 D56 -0.00933 -0.00878 0.000001000.00000 145 D57 -0.03214 0.02053 0.000001000.00000 146 D58 -0.03033 0.02845 0.000001000.00000 147 D59 -0.05314 0.05776 0.000001000.00000 148 D60 0.00290 -0.02653 0.000001000.00000 149 D61 0.00782 -0.03758 0.000001000.00000 150 D62 0.00686 -0.01537 0.000001000.00000 151 D63 -0.01448 -0.00008 0.000001000.00000 152 D64 -0.00956 -0.01113 0.000001000.00000 153 D65 -0.01052 0.01108 0.000001000.00000 154 D66 -0.12979 0.01372 0.000001000.00000 155 D67 -0.12487 0.00267 0.000001000.00000 156 D68 -0.12584 0.02488 0.000001000.00000 157 D69 -0.12851 -0.00042 0.000001000.00000 158 D70 -0.12360 -0.01147 0.000001000.00000 159 D71 -0.12456 0.01074 0.000001000.00000 160 D72 -0.05342 -0.04719 0.000001000.00000 161 D73 0.04018 -0.05858 0.000001000.00000 162 D74 -0.02285 -0.04336 0.000001000.00000 163 D75 -0.09484 -0.03419 0.000001000.00000 164 D76 -0.00123 -0.04558 0.000001000.00000 165 D77 -0.06426 -0.03036 0.000001000.00000 166 D78 0.01339 -0.04006 0.000001000.00000 167 D79 0.10700 -0.05145 0.000001000.00000 168 D80 0.04397 -0.03623 0.000001000.00000 169 D81 0.01479 -0.07024 0.000001000.00000 170 D82 0.00851 -0.03751 0.000001000.00000 171 D83 0.01916 -0.01166 0.000001000.00000 172 D84 0.01011 -0.04497 0.000001000.00000 173 D85 0.00851 -0.04556 0.000001000.00000 174 D86 0.01457 0.00753 0.000001000.00000 175 D87 0.00551 -0.02578 0.000001000.00000 176 D88 0.00391 -0.02638 0.000001000.00000 177 D89 0.00857 0.00496 0.000001000.00000 178 D90 -0.00049 -0.02835 0.000001000.00000 179 D91 -0.00208 -0.02894 0.000001000.00000 180 D92 0.08677 -0.00297 0.000001000.00000 181 D93 0.09598 -0.02692 0.000001000.00000 182 D94 0.00720 -0.10880 0.000001000.00000 183 D95 -0.12374 -0.12130 0.000001000.00000 184 D96 0.14610 0.08868 0.000001000.00000 185 D97 0.01517 0.07618 0.000001000.00000 186 D98 -0.13684 -0.10533 0.000001000.00000 187 D99 -0.14638 -0.09490 0.000001000.00000 188 D100 0.09093 -0.00139 0.000001000.00000 189 D101 0.11016 -0.01293 0.000001000.00000 190 D102 -0.00149 -0.03937 0.000001000.00000 191 D103 -0.01104 -0.02306 0.000001000.00000 192 D104 0.01719 -0.04519 0.000001000.00000 193 D105 0.00764 -0.02888 0.000001000.00000 194 D106 -0.07852 -0.02961 0.000001000.00000 195 D107 -0.10498 -0.01319 0.000001000.00000 RFO step: Lambda0=5.337801764D-09 Lambda=-4.60568921D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00140741 RMS(Int)= 0.00000166 Iteration 2 RMS(Cart)= 0.00000174 RMS(Int)= 0.00000066 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000066 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25846 0.00005 0.00000 0.00015 0.00015 2.25861 R2 2.27000 -0.00007 0.00000 -0.00016 -0.00016 2.26984 R3 2.76020 0.00003 0.00000 0.00052 0.00052 2.76072 R4 2.66418 0.00032 0.00000 0.00127 0.00127 2.66545 R5 2.57492 0.00010 0.00000 0.00035 0.00035 2.57528 R6 2.88168 -0.00005 0.00000 -0.00036 -0.00036 2.88132 R7 2.92465 -0.00006 0.00000 -0.00034 -0.00034 2.92431 R8 2.65323 -0.00021 0.00000 -0.00088 -0.00088 2.65235 R9 2.03321 -0.00005 0.00000 -0.00017 -0.00017 2.03303 R10 2.03827 0.00002 0.00000 0.00039 0.00039 2.03866 R11 2.91168 -0.00002 0.00000 -0.00036 -0.00036 2.91131 R12 2.86834 -0.00005 0.00000 -0.00020 -0.00020 2.86815 R13 3.73257 -0.00006 0.00000 -0.00033 -0.00033 3.73224 R14 2.73760 -0.00007 0.00000 0.00067 0.00067 2.73827 R15 2.03706 -0.00006 0.00000 -0.00005 -0.00005 2.03701 R16 2.94959 0.00004 0.00000 0.00085 0.00085 2.95044 R17 3.12322 -0.00005 0.00000 -0.00366 -0.00366 3.11956 R18 4.01097 0.00000 0.00000 -0.00203 -0.00203 4.00894 R19 2.02742 -0.00001 0.00000 -0.00003 -0.00003 2.02739 R20 4.74002 -0.00005 0.00000 -0.00202 -0.00202 4.73800 R21 4.82729 -0.00001 0.00000 -0.00187 -0.00187 4.82542 R22 2.04727 -0.00001 0.00000 -0.00003 -0.00003 2.04725 R23 2.04530 -0.00001 0.00000 -0.00009 -0.00009 2.04521 R24 2.95296 0.00011 0.00000 0.00073 0.00073 2.95369 R25 2.04457 0.00000 0.00000 -0.00009 -0.00009 2.04448 R26 2.04681 0.00001 0.00000 0.00002 0.00002 2.04683 R27 3.41187 0.00003 0.00000 0.00213 0.00213 3.41400 R28 2.74304 0.00005 0.00000 0.00092 0.00092 2.74396 R29 2.05305 -0.00007 0.00000 -0.00028 -0.00028 2.05277 A1 2.07602 0.00002 0.00000 -0.00011 -0.00011 2.07592 A2 2.37965 0.00001 0.00000 0.00019 0.00019 2.37983 A3 1.82652 -0.00003 0.00000 -0.00011 -0.00011 1.82641 A4 2.16940 0.00002 0.00000 0.00026 0.00026 2.16966 A5 2.24314 0.00002 0.00000 0.00036 0.00036 2.24350 A6 1.87039 -0.00003 0.00000 -0.00059 -0.00059 1.86980 A7 1.95114 0.00005 0.00000 0.00037 0.00037 1.95151 A8 1.99725 0.00003 0.00000 -0.00010 -0.00010 1.99715 A9 2.11280 -0.00002 0.00000 0.00042 0.00042 2.11321 A10 2.11435 -0.00001 0.00000 -0.00013 -0.00013 2.11421 A11 1.94915 0.00001 0.00000 -0.00021 -0.00021 1.94893 A12 1.92841 0.00010 0.00000 -0.00008 -0.00008 1.92833 A13 1.67760 -0.00012 0.00000 -0.00035 -0.00035 1.67725 A14 0.67791 -0.00017 0.00000 -0.00116 -0.00116 0.67675 A15 1.96472 -0.00005 0.00000 0.00013 0.00013 1.96485 A16 1.98188 0.00001 0.00000 -0.00104 -0.00104 1.98084 A17 1.94324 0.00005 0.00000 0.00150 0.00149 1.94473 A18 2.36364 0.00000 0.00000 0.00058 0.00057 2.36421 A19 2.00313 0.00003 0.00000 -0.00064 -0.00064 2.00249 A20 1.89477 -0.00003 0.00000 -0.00117 -0.00117 1.89360 A21 1.88988 -0.00002 0.00000 0.00012 0.00012 1.89000 A22 2.39024 -0.00004 0.00000 0.00070 0.00070 2.39094 A23 1.97290 -0.00001 0.00000 -0.00059 -0.00059 1.97231 A24 1.92328 -0.00001 0.00000 0.00121 0.00121 1.92449 A25 1.76329 0.00003 0.00000 0.00134 0.00133 1.76462 A26 1.41485 0.00006 0.00000 0.00228 0.00228 1.41714 A27 2.00081 0.00004 0.00000 0.00001 0.00001 2.00082 A28 2.11125 0.00001 0.00000 0.00069 0.00069 2.11194 A29 2.14530 -0.00005 0.00000 -0.00006 -0.00007 2.14524 A30 1.88214 -0.00005 0.00000 -0.00063 -0.00063 1.88150 A31 1.90540 0.00000 0.00000 -0.00010 -0.00010 1.90530 A32 1.93439 0.00006 0.00000 0.00069 0.00069 1.93509 A33 1.87824 0.00001 0.00000 0.00012 0.00012 1.87835 A34 1.93214 0.00000 0.00000 -0.00058 -0.00058 1.93156 A35 1.92994 -0.00002 0.00000 0.00046 0.00046 1.93041 A36 1.92664 -0.00013 0.00000 -0.00139 -0.00139 1.92525 A37 1.89570 0.00005 0.00000 0.00029 0.00029 1.89599 A38 1.91530 0.00002 0.00000 0.00050 0.00050 1.91580 A39 1.92406 0.00005 0.00000 0.00034 0.00034 1.92440 A40 1.91863 0.00004 0.00000 0.00021 0.00021 1.91884 A41 1.88285 -0.00003 0.00000 0.00009 0.00009 1.88295 A42 2.30636 0.00004 0.00000 0.00106 0.00106 2.30742 A43 1.56153 0.00007 0.00000 0.00193 0.00193 1.56346 A44 1.95002 -0.00011 0.00000 -0.00101 -0.00101 1.94901 A45 1.26266 -0.00003 0.00000 -0.00067 -0.00067 1.26198 A46 1.98285 0.00008 0.00000 0.00028 0.00028 1.98313 A47 3.51155 -0.00004 0.00000 0.00092 0.00092 3.51247 A48 1.65947 0.00003 0.00000 0.00066 0.00066 1.66013 A49 0.82165 -0.00001 0.00000 -0.00021 -0.00021 0.82144 A50 0.99670 0.00000 0.00000 -0.00009 -0.00009 0.99661 A51 2.12086 -0.00002 0.00000 -0.00035 -0.00035 2.12051 A52 1.79288 0.00012 0.00000 0.00070 0.00070 1.79357 A53 1.89743 -0.00007 0.00000 -0.00192 -0.00192 1.89550 A54 1.90030 -0.00011 0.00000 -0.00023 -0.00023 1.90006 A55 1.73674 0.00006 0.00000 0.00083 0.00083 1.73757 A56 3.69030 0.00005 0.00000 -0.00123 -0.00123 3.68908 A57 4.12233 -0.00006 0.00000 -0.00064 -0.00064 4.12169 A58 0.87567 -0.00003 0.00000 -0.00097 -0.00097 0.87470 A59 1.12535 -0.00003 0.00000 0.00009 0.00009 1.12545 D1 3.07801 0.00003 0.00000 -0.00137 -0.00137 3.07665 D2 -0.02339 0.00003 0.00000 -0.00068 -0.00068 -0.02407 D3 -0.43123 0.00003 0.00000 0.00122 0.00122 -0.43001 D4 -1.57140 0.00001 0.00000 0.00069 0.00069 -1.57071 D5 3.05232 -0.00002 0.00000 0.00003 0.00003 3.05235 D6 2.65941 0.00003 0.00000 0.00033 0.00034 2.65974 D7 1.51924 0.00001 0.00000 -0.00019 -0.00020 1.51905 D8 -0.14023 -0.00002 0.00000 -0.00086 -0.00086 -0.14108 D9 -2.99826 0.00001 0.00000 0.00312 0.00312 -2.99514 D10 0.16574 -0.00003 0.00000 0.00193 0.00193 0.16766 D11 0.80316 0.00002 0.00000 -0.00372 -0.00372 0.79944 D12 2.92970 -0.00004 0.00000 -0.00366 -0.00366 2.92604 D13 -1.19263 0.00002 0.00000 -0.00302 -0.00302 -1.19565 D14 -2.36209 0.00006 0.00000 -0.00246 -0.00246 -2.36455 D15 -0.23555 0.00000 0.00000 -0.00240 -0.00240 -0.23795 D16 1.92531 0.00006 0.00000 -0.00176 -0.00176 1.92355 D17 3.06518 0.00001 0.00000 0.00183 0.00183 3.06701 D18 0.86399 -0.00001 0.00000 0.00188 0.00188 0.86587 D19 -1.15214 -0.00004 0.00000 0.00041 0.00041 -1.15173 D20 -1.55254 -0.00002 0.00000 -0.00024 -0.00024 -1.55278 D21 0.28137 0.00001 0.00000 0.00134 0.00135 0.28272 D22 -1.91981 -0.00001 0.00000 0.00140 0.00140 -1.91842 D23 2.34725 -0.00004 0.00000 -0.00008 -0.00008 2.34717 D24 1.94684 -0.00002 0.00000 -0.00073 -0.00073 1.94611 D25 0.12118 0.00006 0.00000 0.00009 0.00009 0.12127 D26 3.02738 0.00007 0.00000 0.00293 0.00293 3.03031 D27 2.90464 0.00006 0.00000 0.00070 0.00070 2.90534 D28 -0.47236 0.00006 0.00000 0.00354 0.00354 -0.46881 D29 -0.85275 0.00007 0.00000 -0.00173 -0.00173 -0.85448 D30 -2.96414 0.00006 0.00000 -0.00149 -0.00149 -2.96563 D31 1.26455 0.00006 0.00000 -0.00205 -0.00205 1.26251 D32 -3.04518 0.00002 0.00000 -0.00149 -0.00149 -3.04666 D33 1.12662 0.00000 0.00000 -0.00124 -0.00124 1.12538 D34 -0.92787 0.00000 0.00000 -0.00180 -0.00180 -0.92968 D35 0.98953 0.00001 0.00000 -0.00144 -0.00144 0.98809 D36 -1.12186 -0.00001 0.00000 -0.00119 -0.00119 -1.12305 D37 3.10684 -0.00001 0.00000 -0.00175 -0.00175 3.10508 D38 -0.21843 -0.00009 0.00000 -0.00412 -0.00412 -0.22255 D39 -2.32982 -0.00010 0.00000 -0.00387 -0.00387 -2.33369 D40 1.89887 -0.00010 0.00000 -0.00444 -0.00444 1.89444 D41 -1.54938 0.00002 0.00000 -0.00139 -0.00139 -1.55077 D42 -0.28448 0.00008 0.00000 0.00012 0.00012 -0.28437 D43 1.24533 0.00004 0.00000 -0.00037 -0.00037 1.24497 D44 0.49043 -0.00002 0.00000 -0.00218 -0.00218 0.48825 D45 1.75532 0.00004 0.00000 -0.00067 -0.00067 1.75465 D46 -2.99804 0.00000 0.00000 -0.00116 -0.00116 -2.99920 D47 2.72974 -0.00004 0.00000 -0.00158 -0.00158 2.72816 D48 -2.28855 0.00001 0.00000 -0.00008 -0.00008 -2.28863 D49 -0.75873 -0.00002 0.00000 -0.00056 -0.00056 -0.75929 D50 2.68046 0.00003 0.00000 -0.00053 -0.00053 2.67993 D51 1.59363 0.00010 0.00000 0.00285 0.00285 1.59649 D52 3.00389 0.00003 0.00000 0.00209 0.00209 3.00597 D53 0.10284 0.00001 0.00000 -0.00093 -0.00093 0.10191 D54 -1.05292 0.00002 0.00000 -0.00018 -0.00018 -1.05310 D55 2.32922 0.00000 0.00000 -0.00320 -0.00320 2.32602 D56 0.84728 0.00004 0.00000 0.00087 0.00087 0.84814 D57 -2.05377 0.00002 0.00000 -0.00215 -0.00215 -2.05592 D58 0.63764 0.00006 0.00000 0.00234 0.00235 0.63999 D59 -2.26340 0.00004 0.00000 -0.00068 -0.00068 -2.26408 D60 3.09998 -0.00003 0.00000 -0.00078 -0.00078 3.09920 D61 -1.14737 -0.00004 0.00000 -0.00104 -0.00104 -1.14842 D62 0.98254 -0.00003 0.00000 -0.00008 -0.00008 0.98246 D63 -0.93971 -0.00001 0.00000 -0.00303 -0.00303 -0.94274 D64 1.09612 -0.00003 0.00000 -0.00329 -0.00329 1.09283 D65 -3.05715 -0.00002 0.00000 -0.00233 -0.00233 -3.05947 D66 1.11483 -0.00001 0.00000 -0.00109 -0.00109 1.11374 D67 -3.13251 -0.00002 0.00000 -0.00136 -0.00136 -3.13387 D68 -1.00260 -0.00001 0.00000 -0.00039 -0.00039 -1.00299 D69 0.71445 0.00000 0.00000 -0.00211 -0.00211 0.71234 D70 2.75029 -0.00001 0.00000 -0.00237 -0.00237 2.74791 D71 -1.40298 0.00000 0.00000 -0.00141 -0.00141 -1.40439 D72 1.35047 0.00005 0.00000 -0.00032 -0.00032 1.35015 D73 -0.72412 0.00000 0.00000 -0.00082 -0.00082 -0.72494 D74 -2.85634 -0.00001 0.00000 -0.00232 -0.00232 -2.85866 D75 -0.85349 0.00003 0.00000 -0.00042 -0.00042 -0.85391 D76 -2.92808 -0.00002 0.00000 -0.00092 -0.00091 -2.92900 D77 1.22289 -0.00002 0.00000 -0.00242 -0.00242 1.22047 D78 -2.94389 0.00003 0.00000 -0.00098 -0.00098 -2.94487 D79 1.26471 -0.00002 0.00000 -0.00148 -0.00148 1.26323 D80 -0.86751 -0.00003 0.00000 -0.00298 -0.00298 -0.87050 D81 0.40217 -0.00003 0.00000 -0.00307 -0.00307 0.39911 D82 2.28161 -0.00001 0.00000 -0.00222 -0.00222 2.27939 D83 -0.02833 -0.00005 0.00000 0.00066 0.00066 -0.02768 D84 2.06607 -0.00004 0.00000 0.00035 0.00035 2.06642 D85 -2.14366 -0.00002 0.00000 0.00080 0.00080 -2.14285 D86 -2.11605 -0.00002 0.00000 0.00138 0.00138 -2.11467 D87 -0.02164 -0.00001 0.00000 0.00107 0.00107 -0.02057 D88 2.05182 0.00001 0.00000 0.00152 0.00152 2.05334 D89 2.08717 -0.00003 0.00000 0.00131 0.00131 2.08848 D90 -2.10161 -0.00002 0.00000 0.00100 0.00100 -2.10061 D91 -0.02815 0.00000 0.00000 0.00145 0.00145 -0.02669 D92 2.35625 0.00002 0.00000 0.00050 0.00050 2.35676 D93 1.88597 0.00002 0.00000 -0.00011 -0.00011 1.88586 D94 0.23057 0.00001 0.00000 0.00202 0.00202 0.23259 D95 2.50055 0.00000 0.00000 0.00190 0.00190 2.50245 D96 -2.63623 -0.00002 0.00000 0.00084 0.00084 -2.63539 D97 -0.36626 -0.00004 0.00000 0.00072 0.00072 -0.36553 D98 2.31556 -0.00003 0.00000 0.00130 0.00130 2.31686 D99 2.10949 0.00000 0.00000 0.00203 0.00203 2.11152 D100 2.68354 -0.00001 0.00000 0.00022 0.00022 2.68376 D101 2.44123 -0.00002 0.00000 -0.00023 -0.00023 2.44100 D102 -1.60581 -0.00006 0.00000 0.00032 0.00032 -1.60549 D103 -1.92997 -0.00005 0.00000 0.00062 0.00062 -1.92936 D104 -1.85044 -0.00006 0.00000 -0.00013 -0.00013 -1.85057 D105 -2.17460 -0.00005 0.00000 0.00017 0.00017 -2.17443 D106 2.23490 -0.00003 0.00000 -0.00086 -0.00086 2.23404 D107 1.80126 -0.00002 0.00000 -0.00041 -0.00041 1.80085 Item Value Threshold Converged? Maximum Force 0.000322 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.008228 0.001800 NO RMS Displacement 0.001407 0.001200 NO Predicted change in Energy=-2.300826D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.512244 0.981126 -1.448754 2 8 0 0.495831 5.475083 -1.023465 3 6 0 0.921532 4.375434 -0.794770 4 6 0 0.837178 2.048949 -1.021340 5 8 0 0.185907 3.215132 -1.291572 6 6 0 4.060198 3.887256 -1.264767 7 6 0 3.455714 4.385891 0.069641 8 6 0 3.498763 1.758616 -0.306065 9 6 0 4.138427 2.490670 -1.380592 10 1 0 4.671736 4.530952 -1.872301 11 1 0 4.444920 2.028610 -2.299050 12 1 0 3.442027 0.692903 -0.457679 13 1 0 3.484549 5.461854 0.142524 14 6 0 4.190304 2.147681 1.038579 15 1 0 3.676035 1.627987 1.838019 16 1 0 5.214334 1.797646 1.025775 17 6 0 4.140216 3.693608 1.263649 18 1 0 3.583273 3.923522 2.162231 19 1 0 5.143966 4.081824 1.385951 20 6 0 2.062460 3.832649 -0.167744 21 1 0 2.925271 3.847165 -1.754939 22 6 0 1.988347 2.385170 -0.079765 23 1 0 1.766635 1.971910 0.900060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.514066 0.000000 3 C 3.480882 1.201145 0.000000 4 C 1.195204 3.443097 2.339013 0.000000 5 O 2.263180 2.296805 1.460910 1.362777 0.000000 6 C 4.589926 3.909493 3.210987 3.718398 3.932251 7 C 4.749944 3.337983 2.677573 3.675359 3.730310 8 C 3.290824 4.831603 3.705224 2.771270 3.750689 9 C 3.928431 4.722581 3.774115 3.349988 4.019351 10 H 5.484709 4.364641 3.905035 4.646322 4.710763 11 H 4.157664 5.394497 4.492740 3.827369 4.534538 12 H 3.106272 5.645301 4.475216 2.990286 4.202300 13 H 5.607467 3.208137 2.937326 4.473373 4.240923 14 C 4.590838 5.382635 4.359922 3.936554 4.754392 15 H 4.607698 5.753429 4.697588 4.051204 4.949178 16 H 5.375840 6.323544 5.327995 4.838732 5.715281 17 C 5.279854 4.656832 3.880967 4.340061 4.732298 18 H 5.579258 4.699819 4.004116 4.603279 4.896189 19 H 6.253218 5.417713 4.761376 5.336295 5.701108 20 C 3.489318 2.425732 1.410494 2.326268 2.272832 21 H 3.759073 3.014524 2.283849 2.851645 2.849261 22 C 2.454455 3.558895 2.368645 1.524728 2.325102 23 H 2.841140 4.193700 3.059997 2.135791 2.974483 6 7 8 9 10 6 C 0.000000 7 C 1.547476 0.000000 8 C 2.401130 2.654351 0.000000 9 C 1.403563 2.482164 1.449028 0.000000 10 H 1.075835 2.295842 3.393347 2.165397 0.000000 11 H 2.161555 3.485111 2.222633 1.072847 2.548583 12 H 3.352226 3.730470 1.077937 2.137454 4.271295 13 H 2.188880 1.078814 3.730336 3.402260 2.517044 14 C 2.889369 2.547164 1.561304 2.443915 3.792753 15 H 3.857351 3.283555 2.155363 3.364148 4.815091 16 H 3.308336 3.271994 2.172213 2.725521 4.020475 17 C 2.537083 1.540601 2.572869 2.905008 3.289049 18 H 3.460215 2.146855 3.284272 3.861717 4.222697 19 H 2.870316 2.162249 3.311632 3.346138 3.322788 20 C 2.279780 1.517757 2.526600 2.753461 3.193973 21 H 1.236905 1.975016 2.605794 1.857945 1.879223 22 C 2.820116 2.485633 1.650799 2.515179 3.875325 23 H 3.689913 3.061028 2.121438 3.331049 4.761754 11 12 13 14 15 11 H 0.000000 12 H 2.486072 0.000000 13 H 4.320967 4.806760 0.000000 14 C 3.349444 2.216999 3.504960 0.000000 15 H 4.226941 2.489854 4.196416 1.083355 0.000000 16 H 3.420498 2.561673 4.147133 1.082279 1.747824 17 C 3.944348 3.529116 2.193972 1.563027 2.193662 18 H 4.923023 4.161823 2.540754 2.187394 2.320172 19 H 4.275931 4.216675 2.490835 2.184273 2.894910 20 C 3.670577 3.441696 2.184700 2.970194 3.389284 21 H 2.431570 3.449534 2.553503 3.506037 4.289260 22 C 3.329731 2.262691 3.428413 2.481070 2.664492 23 H 4.172617 2.507240 3.962928 2.433979 2.154962 16 17 18 19 20 16 H 0.000000 17 C 2.192028 0.000000 18 H 2.910540 1.081894 0.000000 19 H 2.313471 1.083137 1.750267 0.000000 20 C 3.937009 2.526913 2.783867 3.460020 0.000000 21 H 4.143997 3.257537 3.972785 3.852644 1.806611 22 C 3.460404 2.854349 3.152278 3.871032 1.452042 23 H 3.454390 2.954713 2.949922 4.011758 2.165657 21 22 23 21 H 0.000000 22 C 2.412771 0.000000 23 H 3.450803 1.086278 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.931960 2.296271 0.053765 2 8 0 -2.118659 -2.213109 -0.032401 3 6 0 -1.559680 -1.157904 -0.162151 4 6 0 -1.551460 1.181040 -0.146212 5 8 0 -2.339686 0.072899 -0.057418 6 6 0 1.212864 -0.760438 1.408028 7 6 0 1.106783 -1.353793 -0.017229 8 6 0 1.200216 1.292770 0.163199 9 6 0 1.344688 0.636378 1.446928 10 1 0 1.509432 -1.370642 2.242966 11 1 0 1.324799 1.167612 2.378806 12 1 0 1.169619 2.369341 0.208018 13 1 0 1.081814 -2.432161 0.001129 14 6 0 2.307397 0.753232 -0.796342 15 1 0 2.162526 1.218368 -1.763978 16 1 0 3.277572 1.059788 -0.427411 17 6 0 2.230937 -0.803375 -0.915432 18 1 0 2.028271 -1.091339 -1.938418 19 1 0 3.178132 -1.242861 -0.627580 20 6 0 -0.231788 -0.723248 -0.355207 21 1 0 -0.016614 -0.628017 1.436015 22 6 0 -0.162537 0.711858 -0.565210 23 1 0 0.022378 1.042288 -1.583356 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2829132 0.8367020 0.6267485 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.2733593212 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.82D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\final project\Dielsalder_react_prod_ENDO_Qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000512 0.000055 -0.000144 Ang= 0.06 deg. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.538795812 A.U. after 11 cycles NFock= 11 Conv=0.74D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000035126 0.000069242 0.000103773 2 8 -0.000046530 0.000065371 -0.000004124 3 6 0.000364658 -0.000237760 0.000173771 4 6 0.000091896 0.000171957 -0.000141683 5 8 0.000024044 -0.000051700 -0.000039563 6 6 0.000203010 0.000163155 -0.000005016 7 6 -0.000180606 0.000271432 -0.000111674 8 6 0.000332988 -0.000018722 -0.000166072 9 6 0.000160801 -0.000287795 0.000128421 10 1 0.000051439 0.000033424 -0.000004468 11 1 -0.000056923 0.000021705 -0.000037940 12 1 -0.000079655 0.000050645 0.000036539 13 1 0.000042555 -0.000099201 0.000008383 14 6 -0.000090954 -0.000013851 0.000076016 15 1 0.000004850 -0.000030045 0.000008585 16 1 0.000015377 0.000008646 0.000002856 17 6 -0.000068312 -0.000149024 -0.000133866 18 1 -0.000013301 -0.000013333 0.000011783 19 1 -0.000006918 -0.000004485 -0.000031745 20 6 -0.000510353 -0.000008063 0.000124758 21 1 -0.000130955 0.000007768 -0.000165726 22 6 -0.000137641 0.000027316 0.000029585 23 1 0.000065656 0.000023318 0.000137408 ------------------------------------------------------------------- Cartesian Forces: Max 0.000510353 RMS 0.000132663 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000361973 RMS 0.000056261 Search for a saddle point. Step number 125 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 106 109 110 111 112 114 115 117 118 119 121 122 123 124 125 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01378 -0.00526 0.00349 0.00818 0.01074 Eigenvalues --- 0.01540 0.01710 0.01922 0.02003 0.02538 Eigenvalues --- 0.02774 0.02866 0.03170 0.03370 0.03773 Eigenvalues --- 0.03981 0.04220 0.04266 0.04378 0.04455 Eigenvalues --- 0.05161 0.05434 0.06088 0.06164 0.06631 Eigenvalues --- 0.07144 0.07758 0.08059 0.08495 0.10994 Eigenvalues --- 0.11245 0.11897 0.12167 0.12654 0.13495 Eigenvalues --- 0.15735 0.16382 0.18318 0.19627 0.20598 Eigenvalues --- 0.23482 0.23666 0.23906 0.25661 0.25807 Eigenvalues --- 0.27475 0.28119 0.28276 0.29397 0.29640 Eigenvalues --- 0.29887 0.30095 0.30736 0.31216 0.34741 Eigenvalues --- 0.35260 0.35675 0.35860 0.36418 0.45647 Eigenvalues --- 0.57677 0.85733 0.874281000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R27 D21 D28 D27 D23 1 0.41998 0.23804 -0.23602 -0.21404 0.21104 D22 D41 D20 D44 D47 1 0.20802 0.19763 -0.17241 0.16603 0.14368 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00099 0.00395 0.00003 -0.01378 2 R2 0.00072 0.00844 -0.00003 -0.00526 3 R3 -0.02415 0.02604 0.00004 0.00349 4 R4 0.01056 -0.03874 -0.00001 0.00818 5 R5 -0.01759 -0.00769 0.00005 0.01074 6 R6 0.00264 0.01085 -0.00002 0.01540 7 R7 -0.00860 -0.01627 0.00003 0.01710 8 R8 -0.02313 0.05940 0.00004 0.01922 9 R9 0.00078 0.00459 0.00006 0.02003 10 R10 -0.00806 0.00771 -0.00004 0.02538 11 R11 0.00424 -0.01118 -0.00001 0.02774 12 R12 -0.02609 -0.00376 0.00003 0.02866 13 R13 -0.24316 0.01189 0.00007 0.03170 14 R14 -0.00816 -0.04452 0.00003 0.03370 15 R15 0.01156 0.01462 -0.00004 0.03773 16 R16 -0.04098 0.00922 -0.00002 0.03981 17 R17 -0.21957 0.06698 -0.00001 0.04220 18 R18 -0.17537 0.02360 0.00000 0.04266 19 R19 0.00092 0.00283 -0.00001 0.04378 20 R20 -0.27698 0.03036 -0.00001 0.04455 21 R21 -0.23274 -0.12587 0.00005 0.05161 22 R22 0.00161 -0.00009 0.00007 0.05434 23 R23 0.00167 -0.00070 -0.00006 0.06088 24 R24 -0.05410 0.00348 -0.00004 0.06164 25 R25 0.00167 -0.00140 -0.00009 0.06631 26 R26 0.00163 -0.00001 -0.00004 0.07144 27 R27 -0.05131 0.41998 0.00000 0.07758 28 R28 0.07867 -0.01788 0.00000 0.08059 29 R29 -0.04108 0.01100 -0.00001 0.08495 30 A1 -0.01394 -0.01162 -0.00011 0.10994 31 A2 -0.01261 0.00597 0.00002 0.11245 32 A3 0.02593 0.00702 0.00018 0.11897 33 A4 -0.01301 0.01546 0.00002 0.12167 34 A5 -0.00597 -0.00540 -0.00004 0.12654 35 A6 0.01861 -0.00926 0.00009 0.13495 36 A7 -0.00036 -0.00496 -0.00005 0.15735 37 A8 -0.02115 -0.02450 -0.00008 0.16382 38 A9 0.02105 -0.01104 -0.00017 0.18318 39 A10 0.00117 -0.04653 0.00020 0.19627 40 A11 -0.01981 -0.02451 -0.00013 0.20598 41 A12 -0.00045 0.05111 0.00016 0.23482 42 A13 0.12275 0.00528 -0.00014 0.23666 43 A14 0.10255 -0.12166 -0.00018 0.23906 44 A15 -0.02644 0.00716 -0.00023 0.25661 45 A16 0.05328 -0.01905 -0.00007 0.25807 46 A17 -0.11089 -0.01867 0.00016 0.27475 47 A18 0.04837 0.05631 0.00011 0.28119 48 A19 -0.01807 -0.00085 -0.00007 0.28276 49 A20 0.04725 0.01680 0.00002 0.29397 50 A21 0.13501 -0.03775 0.00004 0.29640 51 A22 0.14702 -0.02501 -0.00020 0.29887 52 A23 -0.04131 0.00143 0.00005 0.30095 53 A24 -0.04436 0.02058 -0.00002 0.30736 54 A25 -0.07693 -0.00224 -0.00007 0.31216 55 A26 -0.09514 0.01410 0.00023 0.34741 56 A27 -0.01818 0.01338 0.00005 0.35260 57 A28 0.00849 -0.01271 0.00006 0.35675 58 A29 0.01443 -0.00539 0.00009 0.35860 59 A30 0.02035 -0.01819 -0.00004 0.36418 60 A31 0.00184 0.00185 0.00032 0.45647 61 A32 -0.03632 0.00837 0.00009 0.57677 62 A33 -0.00612 -0.00216 0.00010 0.85733 63 A34 0.00415 -0.00441 -0.00006 0.87428 64 A35 0.01706 0.01351 0.000001000.00000 65 A36 0.01141 -0.00653 0.000001000.00000 66 A37 -0.01189 -0.01524 0.000001000.00000 67 A38 0.00485 0.02305 0.000001000.00000 68 A39 -0.00238 -0.01884 0.000001000.00000 69 A40 -0.00432 0.01451 0.000001000.00000 70 A41 0.00207 0.00310 0.000001000.00000 71 A42 0.02482 -0.07518 0.000001000.00000 72 A43 -0.07325 -0.10260 0.000001000.00000 73 A44 -0.03253 0.01369 0.000001000.00000 74 A45 -0.07818 -0.10896 0.000001000.00000 75 A46 -0.03965 0.00104 0.000001000.00000 76 A47 -0.10578 -0.08891 0.000001000.00000 77 A48 0.00490 -0.00002 0.000001000.00000 78 A49 0.03344 -0.04219 0.000001000.00000 79 A50 0.06479 -0.00366 0.000001000.00000 80 A51 -0.10062 -0.02290 0.000001000.00000 81 A52 -0.01403 0.01500 0.000001000.00000 82 A53 0.04942 0.02125 0.000001000.00000 83 A54 -0.00105 0.01430 0.000001000.00000 84 A55 0.02571 -0.02620 0.000001000.00000 85 A56 0.03539 0.03625 0.000001000.00000 86 A57 -0.06849 -0.01510 0.000001000.00000 87 A58 -0.03706 0.02393 0.000001000.00000 88 A59 -0.00004 0.03501 0.000001000.00000 89 D1 -0.00259 -0.06915 0.000001000.00000 90 D2 0.01015 -0.09663 0.000001000.00000 91 D3 -0.18492 -0.13023 0.000001000.00000 92 D4 0.00958 0.09479 0.000001000.00000 93 D5 0.00468 0.09481 0.000001000.00000 94 D6 -0.20079 -0.09603 0.000001000.00000 95 D7 -0.00629 0.12899 0.000001000.00000 96 D8 -0.01119 0.12901 0.000001000.00000 97 D9 -0.01617 0.06367 0.000001000.00000 98 D10 0.00126 0.02645 0.000001000.00000 99 D11 0.09037 -0.00747 0.000001000.00000 100 D12 0.01174 0.00979 0.000001000.00000 101 D13 0.08022 0.02489 0.000001000.00000 102 D14 0.07187 0.03217 0.000001000.00000 103 D15 -0.00677 0.04943 0.000001000.00000 104 D16 0.06172 0.06453 0.000001000.00000 105 D17 -0.02655 -0.01219 0.000001000.00000 106 D18 0.02340 -0.04221 0.000001000.00000 107 D19 0.08929 -0.03919 0.000001000.00000 108 D20 0.02213 -0.17241 0.000001000.00000 109 D21 -0.02934 0.23804 0.000001000.00000 110 D22 0.02062 0.20802 0.000001000.00000 111 D23 0.08650 0.21104 0.000001000.00000 112 D24 0.01935 0.07782 0.000001000.00000 113 D25 -0.03685 0.02834 0.000001000.00000 114 D26 -0.01359 0.00637 0.000001000.00000 115 D27 -0.02959 -0.21404 0.000001000.00000 116 D28 -0.00633 -0.23602 0.000001000.00000 117 D29 -0.03120 0.03406 0.000001000.00000 118 D30 -0.02775 0.07093 0.000001000.00000 119 D31 -0.02607 0.06295 0.000001000.00000 120 D32 0.01534 0.02122 0.000001000.00000 121 D33 0.01879 0.05809 0.000001000.00000 122 D34 0.02048 0.05011 0.000001000.00000 123 D35 0.05874 0.05717 0.000001000.00000 124 D36 0.06219 0.09404 0.000001000.00000 125 D37 0.06387 0.08606 0.000001000.00000 126 D38 0.09719 -0.14295 0.000001000.00000 127 D39 0.10064 -0.10608 0.000001000.00000 128 D40 0.10232 -0.11406 0.000001000.00000 129 D41 0.13008 0.19763 0.000001000.00000 130 D42 -0.07625 -0.02270 0.000001000.00000 131 D43 -0.06099 -0.02925 0.000001000.00000 132 D44 0.19198 0.16603 0.000001000.00000 133 D45 -0.01435 -0.05430 0.000001000.00000 134 D46 0.00091 -0.06085 0.000001000.00000 135 D47 0.10463 0.14368 0.000001000.00000 136 D48 -0.10170 -0.07665 0.000001000.00000 137 D49 -0.08644 -0.08320 0.000001000.00000 138 D50 -0.05974 -0.11370 0.000001000.00000 139 D51 -0.15007 0.09279 0.000001000.00000 140 D52 0.02433 -0.00714 0.000001000.00000 141 D53 0.00157 0.01632 0.000001000.00000 142 D54 -0.00575 0.00817 0.000001000.00000 143 D55 -0.02850 0.03164 0.000001000.00000 144 D56 -0.00939 -0.00424 0.000001000.00000 145 D57 -0.03214 0.01922 0.000001000.00000 146 D58 -0.03028 0.03698 0.000001000.00000 147 D59 -0.05303 0.06045 0.000001000.00000 148 D60 0.00300 -0.01957 0.000001000.00000 149 D61 0.00792 -0.03114 0.000001000.00000 150 D62 0.00691 -0.00756 0.000001000.00000 151 D63 -0.01440 -0.00605 0.000001000.00000 152 D64 -0.00948 -0.01762 0.000001000.00000 153 D65 -0.01049 0.00596 0.000001000.00000 154 D66 -0.12983 0.01745 0.000001000.00000 155 D67 -0.12492 0.00587 0.000001000.00000 156 D68 -0.12592 0.02946 0.000001000.00000 157 D69 -0.12852 0.00027 0.000001000.00000 158 D70 -0.12361 -0.01131 0.000001000.00000 159 D71 -0.12461 0.01228 0.000001000.00000 160 D72 -0.05337 -0.04453 0.000001000.00000 161 D73 0.04024 -0.06126 0.000001000.00000 162 D74 -0.02271 -0.05008 0.000001000.00000 163 D75 -0.09489 -0.03102 0.000001000.00000 164 D76 -0.00129 -0.04774 0.000001000.00000 165 D77 -0.06424 -0.03656 0.000001000.00000 166 D78 0.01351 -0.04046 0.000001000.00000 167 D79 0.10711 -0.05719 0.000001000.00000 168 D80 0.04417 -0.04601 0.000001000.00000 169 D81 0.01470 -0.07869 0.000001000.00000 170 D82 0.00862 -0.04321 0.000001000.00000 171 D83 0.01905 -0.01962 0.000001000.00000 172 D84 0.01003 -0.05481 0.000001000.00000 173 D85 0.00842 -0.05361 0.000001000.00000 174 D86 0.01448 0.00059 0.000001000.00000 175 D87 0.00546 -0.03460 0.000001000.00000 176 D88 0.00385 -0.03340 0.000001000.00000 177 D89 0.00849 -0.00256 0.000001000.00000 178 D90 -0.00053 -0.03775 0.000001000.00000 179 D91 -0.00213 -0.03656 0.000001000.00000 180 D92 0.08670 0.00028 0.000001000.00000 181 D93 0.09593 -0.02548 0.000001000.00000 182 D94 0.00716 -0.11139 0.000001000.00000 183 D95 -0.12385 -0.12114 0.000001000.00000 184 D96 0.14603 0.08598 0.000001000.00000 185 D97 0.01503 0.07623 0.000001000.00000 186 D98 -0.13673 -0.10747 0.000001000.00000 187 D99 -0.14624 -0.09439 0.000001000.00000 188 D100 0.09091 -0.00239 0.000001000.00000 189 D101 0.11018 -0.01536 0.000001000.00000 190 D102 -0.00157 -0.03919 0.000001000.00000 191 D103 -0.01110 -0.02222 0.000001000.00000 192 D104 0.01715 -0.04645 0.000001000.00000 193 D105 0.00762 -0.02949 0.000001000.00000 194 D106 -0.07858 -0.03103 0.000001000.00000 195 D107 -0.10497 -0.01396 0.000001000.00000 RFO step: Lambda0=7.349001049D-08 Lambda=-5.26274159D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05740880 RMS(Int)= 0.00235410 Iteration 2 RMS(Cart)= 0.00271812 RMS(Int)= 0.00061621 Iteration 3 RMS(Cart)= 0.00000570 RMS(Int)= 0.00061619 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00061619 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25861 -0.00009 0.00000 -0.00046 -0.00046 2.25814 R2 2.26984 0.00008 0.00000 0.00560 0.00560 2.27544 R3 2.76072 -0.00005 0.00000 0.02045 0.02187 2.78259 R4 2.66545 -0.00036 0.00000 -0.04464 -0.04446 2.62099 R5 2.57528 -0.00011 0.00000 -0.01143 -0.01075 2.56453 R6 2.88132 -0.00006 0.00000 0.00028 -0.00072 2.88060 R7 2.92431 0.00009 0.00000 0.00431 0.00427 2.92858 R8 2.65235 0.00022 0.00000 0.01399 0.01385 2.66619 R9 2.03303 0.00005 0.00000 0.00331 0.00331 2.03634 R10 2.03866 -0.00009 0.00000 -0.01136 -0.01103 2.02764 R11 2.91131 -0.00001 0.00000 0.00321 0.00325 2.91456 R12 2.86815 -0.00001 0.00000 -0.01890 -0.01887 2.84928 R13 3.73224 0.00008 0.00000 -0.00332 -0.00308 3.72916 R14 2.73827 -0.00003 0.00000 0.00050 0.00039 2.73866 R15 2.03701 -0.00005 0.00000 -0.00645 -0.00634 2.03067 R16 2.95044 -0.00008 0.00000 -0.00181 -0.00145 2.94899 R17 3.11956 0.00014 0.00000 -0.02689 -0.02706 3.09249 R18 4.00894 0.00006 0.00000 0.02601 0.02545 4.03439 R19 2.02739 0.00001 0.00000 0.00092 0.00092 2.02831 R20 4.73800 0.00000 0.00000 0.02003 0.02012 4.75811 R21 4.82542 0.00000 0.00000 -0.04890 -0.04914 4.77628 R22 2.04725 0.00002 0.00000 0.00149 0.00149 2.04874 R23 2.04521 0.00001 0.00000 0.00067 0.00067 2.04588 R24 2.95369 -0.00006 0.00000 -0.00214 -0.00160 2.95209 R25 2.04448 0.00001 0.00000 0.00174 0.00174 2.04622 R26 2.04683 -0.00001 0.00000 -0.00055 -0.00055 2.04629 R27 3.41400 0.00011 0.00000 0.08215 0.08209 3.49609 R28 2.74396 -0.00006 0.00000 0.00812 0.00657 2.75053 R29 2.05277 0.00005 0.00000 0.01252 0.01294 2.06570 A1 2.07592 -0.00003 0.00000 -0.00847 -0.00771 2.06820 A2 2.37983 0.00000 0.00000 0.01216 0.01289 2.39272 A3 1.82641 0.00004 0.00000 -0.00415 -0.00569 1.82072 A4 2.16966 -0.00003 0.00000 0.00555 0.00723 2.17689 A5 2.24350 -0.00002 0.00000 -0.00048 0.00120 2.24470 A6 1.86980 0.00004 0.00000 -0.00502 -0.00838 1.86142 A7 1.95151 -0.00007 0.00000 -0.01059 -0.01240 1.93911 A8 1.99715 -0.00005 0.00000 -0.01470 -0.01488 1.98227 A9 2.11321 0.00004 0.00000 0.01037 0.00987 2.12308 A10 2.11421 0.00002 0.00000 -0.01148 -0.01191 2.10231 A11 1.94893 -0.00001 0.00000 -0.00091 -0.00120 1.94773 A12 1.92833 -0.00012 0.00000 -0.03819 -0.03846 1.88987 A13 1.67725 0.00015 0.00000 0.02505 0.02542 1.70267 A14 0.67675 0.00015 0.00000 0.00525 0.00620 0.68295 A15 1.96485 0.00004 0.00000 0.00297 0.00321 1.96807 A16 1.98084 0.00001 0.00000 -0.00225 -0.00212 1.97872 A17 1.94473 -0.00007 0.00000 0.01425 0.01360 1.95834 A18 2.36421 -0.00002 0.00000 0.00763 0.00615 2.37036 A19 2.00249 -0.00001 0.00000 -0.00121 -0.00148 2.00101 A20 1.89360 0.00003 0.00000 0.00170 0.00180 1.89540 A21 1.89000 0.00004 0.00000 -0.00016 -0.00010 1.88990 A22 2.39094 0.00005 0.00000 -0.00059 -0.00053 2.39041 A23 1.97231 0.00001 0.00000 -0.00284 -0.00233 1.96998 A24 1.92449 -0.00001 0.00000 0.00511 0.00539 1.92988 A25 1.76462 -0.00006 0.00000 -0.00268 -0.00342 1.76121 A26 1.41714 -0.00008 0.00000 0.00332 0.00272 1.41986 A27 2.00082 -0.00001 0.00000 0.01203 0.01168 2.01250 A28 2.11194 -0.00004 0.00000 -0.00470 -0.00531 2.10663 A29 2.14524 0.00004 0.00000 0.00475 0.00423 2.14947 A30 1.88150 0.00005 0.00000 -0.00809 -0.00762 1.87388 A31 1.90530 0.00000 0.00000 0.01037 0.01075 1.91605 A32 1.93509 -0.00007 0.00000 -0.00676 -0.00825 1.92684 A33 1.87835 -0.00002 0.00000 -0.00227 -0.00248 1.87587 A34 1.93156 0.00001 0.00000 -0.00188 -0.00188 1.92968 A35 1.93041 0.00004 0.00000 0.00854 0.00930 1.93970 A36 1.92525 0.00014 0.00000 0.01198 0.01007 1.93532 A37 1.89599 -0.00006 0.00000 0.00605 0.00653 1.90252 A38 1.91580 -0.00003 0.00000 -0.01149 -0.01083 1.90497 A39 1.92440 -0.00004 0.00000 -0.00372 -0.00335 1.92105 A40 1.91884 -0.00005 0.00000 -0.00711 -0.00639 1.91245 A41 1.88295 0.00003 0.00000 0.00415 0.00384 1.88678 A42 2.30742 -0.00004 0.00000 -0.00276 -0.00189 2.30553 A43 1.56346 -0.00005 0.00000 0.05069 0.05109 1.61455 A44 1.94901 0.00009 0.00000 0.00924 0.00825 1.95726 A45 1.26198 0.00001 0.00000 -0.02001 -0.02005 1.24193 A46 1.98313 -0.00005 0.00000 0.00609 0.00536 1.98848 A47 3.51247 0.00003 0.00000 0.05993 0.05933 3.57181 A48 1.66013 -0.00001 0.00000 0.02572 0.02659 1.68673 A49 0.82144 -0.00003 0.00000 -0.01299 -0.01315 0.80829 A50 0.99661 -0.00003 0.00000 -0.00272 -0.00295 0.99366 A51 2.12051 0.00001 0.00000 0.00082 0.00159 2.12210 A52 1.79357 -0.00010 0.00000 -0.02132 -0.02232 1.77125 A53 1.89550 0.00007 0.00000 0.00628 0.00620 1.90170 A54 1.90006 0.00009 0.00000 0.01002 0.01004 1.91010 A55 1.73757 -0.00007 0.00000 0.02615 0.02583 1.76340 A56 3.68908 -0.00002 0.00000 -0.01504 -0.01612 3.67295 A57 4.12169 0.00001 0.00000 0.03631 0.03649 4.15818 A58 0.87470 0.00005 0.00000 -0.02335 -0.02307 0.85164 A59 1.12545 0.00004 0.00000 -0.01935 -0.01914 1.10631 D1 3.07665 -0.00001 0.00000 -0.06400 -0.06382 3.01283 D2 -0.02407 0.00001 0.00000 -0.05519 -0.05503 -0.07910 D3 -0.43001 -0.00003 0.00000 0.03237 0.03219 -0.39783 D4 -1.57071 -0.00001 0.00000 0.00876 0.00937 -1.56133 D5 3.05235 0.00000 0.00000 -0.01696 -0.01722 3.03513 D6 2.65974 -0.00005 0.00000 0.02028 0.01990 2.67964 D7 1.51905 -0.00002 0.00000 -0.00332 -0.00291 1.51613 D8 -0.14108 -0.00001 0.00000 -0.02904 -0.02951 -0.17059 D9 -2.99514 -0.00005 0.00000 0.11384 0.11391 -2.88123 D10 0.16766 0.00000 0.00000 0.11153 0.11143 0.27909 D11 0.79944 0.00002 0.00000 -0.11653 -0.11625 0.68318 D12 2.92604 0.00006 0.00000 -0.12095 -0.12094 2.80509 D13 -1.19565 0.00004 0.00000 -0.15725 -0.15743 -1.35309 D14 -2.36455 -0.00003 0.00000 -0.11399 -0.11356 -2.47811 D15 -0.23795 0.00001 0.00000 -0.11841 -0.11825 -0.35620 D16 1.92355 0.00000 0.00000 -0.15472 -0.15474 1.76881 D17 3.06701 -0.00002 0.00000 0.00275 0.00260 3.06961 D18 0.86587 0.00002 0.00000 0.02873 0.02763 0.89351 D19 -1.15173 0.00006 0.00000 0.01264 0.01292 -1.13881 D20 -1.55278 0.00001 0.00000 -0.03630 -0.03621 -1.58899 D21 0.28272 -0.00005 0.00000 0.05178 0.05186 0.33458 D22 -1.91842 -0.00001 0.00000 0.07776 0.07689 -1.84152 D23 2.34717 0.00003 0.00000 0.06167 0.06218 2.40935 D24 1.94611 -0.00002 0.00000 0.01273 0.01305 1.95916 D25 0.12127 -0.00007 0.00000 0.00299 0.00272 0.12399 D26 3.03031 -0.00010 0.00000 0.05858 0.05817 3.08848 D27 2.90534 -0.00004 0.00000 -0.04115 -0.04097 2.86436 D28 -0.46881 -0.00007 0.00000 0.01444 0.01449 -0.45433 D29 -0.85448 -0.00007 0.00000 -0.08997 -0.08972 -0.94420 D30 -2.96563 -0.00007 0.00000 -0.09660 -0.09608 -3.06171 D31 1.26251 -0.00006 0.00000 -0.09859 -0.09829 1.16421 D32 -3.04666 0.00000 0.00000 -0.06127 -0.06151 -3.10817 D33 1.12538 0.00000 0.00000 -0.06789 -0.06787 1.05751 D34 -0.92968 0.00001 0.00000 -0.06988 -0.07008 -0.99976 D35 0.98809 0.00001 0.00000 -0.07277 -0.07309 0.91500 D36 -1.12305 0.00002 0.00000 -0.07940 -0.07945 -1.20250 D37 3.10508 0.00003 0.00000 -0.08139 -0.08167 3.02342 D38 -0.22255 0.00005 0.00000 -0.13347 -0.13393 -0.35648 D39 -2.33369 0.00005 0.00000 -0.14010 -0.14029 -2.47398 D40 1.89444 0.00006 0.00000 -0.14209 -0.14250 1.75194 D41 -1.55077 -0.00004 0.00000 -0.08619 -0.08611 -1.63688 D42 -0.28437 -0.00008 0.00000 -0.03022 -0.03030 -0.31466 D43 1.24497 -0.00005 0.00000 -0.03570 -0.03562 1.20934 D44 0.48825 0.00003 0.00000 -0.07444 -0.07429 0.41396 D45 1.75465 -0.00001 0.00000 -0.01847 -0.01848 1.73617 D46 -2.99920 0.00002 0.00000 -0.02395 -0.02381 -3.02301 D47 2.72816 0.00004 0.00000 -0.05993 -0.05972 2.66844 D48 -2.28863 -0.00001 0.00000 -0.00397 -0.00391 -2.29254 D49 -0.75929 0.00002 0.00000 -0.00944 -0.00924 -0.76853 D50 2.67993 -0.00004 0.00000 -0.04686 -0.04603 2.63390 D51 1.59649 -0.00007 0.00000 0.05067 0.05063 1.64712 D52 3.00597 -0.00005 0.00000 -0.00060 -0.00054 3.00543 D53 0.10191 -0.00001 0.00000 -0.05599 -0.05613 0.04578 D54 -1.05310 -0.00002 0.00000 -0.00393 -0.00332 -1.05642 D55 2.32602 0.00002 0.00000 -0.05932 -0.05890 2.26712 D56 0.84814 -0.00006 0.00000 -0.00631 -0.00646 0.84168 D57 -2.05592 -0.00002 0.00000 -0.06170 -0.06205 -2.11797 D58 0.63999 -0.00008 0.00000 0.00281 0.00265 0.64263 D59 -2.26408 -0.00004 0.00000 -0.05258 -0.05294 -2.31702 D60 3.09920 0.00003 0.00000 -0.07206 -0.07214 3.02706 D61 -1.14842 0.00003 0.00000 -0.07367 -0.07359 -1.22201 D62 0.98246 0.00003 0.00000 -0.06044 -0.06014 0.92232 D63 -0.94274 0.00004 0.00000 -0.07446 -0.07443 -1.01717 D64 1.09283 0.00005 0.00000 -0.07607 -0.07589 1.01694 D65 -3.05947 0.00005 0.00000 -0.06284 -0.06243 -3.12190 D66 1.11374 0.00000 0.00000 -0.07128 -0.07113 1.04261 D67 -3.13387 0.00000 0.00000 -0.07289 -0.07259 3.07672 D68 -1.00299 0.00000 0.00000 -0.05967 -0.05913 -1.06212 D69 0.71234 0.00000 0.00000 -0.07273 -0.07270 0.63964 D70 2.74791 0.00000 0.00000 -0.07434 -0.07416 2.67375 D71 -1.40439 0.00000 0.00000 -0.06112 -0.06070 -1.46510 D72 1.35015 -0.00003 0.00000 -0.04022 -0.04094 1.30921 D73 -0.72494 0.00002 0.00000 -0.02029 -0.02018 -0.74512 D74 -2.85866 0.00001 0.00000 -0.01098 -0.01106 -2.86972 D75 -0.85391 -0.00004 0.00000 -0.04206 -0.04268 -0.89658 D76 -2.92900 0.00002 0.00000 -0.02213 -0.02191 -2.95091 D77 1.22047 0.00001 0.00000 -0.01282 -0.01280 1.20767 D78 -2.94487 -0.00001 0.00000 -0.03958 -0.04050 -2.98537 D79 1.26323 0.00004 0.00000 -0.01965 -0.01973 1.24349 D80 -0.87050 0.00004 0.00000 -0.01034 -0.01062 -0.88111 D81 0.39911 0.00004 0.00000 -0.01617 -0.01623 0.38288 D82 2.27939 0.00001 0.00000 -0.01018 -0.01073 2.26866 D83 -0.02768 0.00005 0.00000 0.09574 0.09584 0.06816 D84 2.06642 0.00004 0.00000 0.10854 0.10831 2.17473 D85 -2.14285 0.00003 0.00000 0.10695 0.10704 -2.03582 D86 -2.11467 0.00003 0.00000 0.11150 0.11182 -2.00285 D87 -0.02057 0.00002 0.00000 0.12430 0.12429 0.10372 D88 2.05334 0.00001 0.00000 0.12271 0.12302 2.17636 D89 2.08848 0.00003 0.00000 0.11006 0.11015 2.19863 D90 -2.10061 0.00001 0.00000 0.12286 0.12262 -1.97799 D91 -0.02669 0.00000 0.00000 0.12127 0.12134 0.09465 D92 2.35676 -0.00002 0.00000 -0.01969 -0.01881 2.33795 D93 1.88586 -0.00001 0.00000 -0.02516 -0.02440 1.86146 D94 0.23259 0.00000 0.00000 0.08989 0.09042 0.32301 D95 2.50245 0.00000 0.00000 0.08315 0.08394 2.58639 D96 -2.63539 0.00003 0.00000 0.05230 0.05217 -2.58322 D97 -0.36553 0.00003 0.00000 0.04556 0.04569 -0.31984 D98 2.31686 0.00002 0.00000 0.07991 0.07854 2.39540 D99 2.11152 0.00001 0.00000 0.08874 0.08728 2.19880 D100 2.68376 -0.00001 0.00000 -0.00270 -0.00310 2.68066 D101 2.44100 0.00001 0.00000 -0.00352 -0.00398 2.43702 D102 -1.60549 0.00002 0.00000 0.01459 0.01516 -1.59033 D103 -1.92936 0.00002 0.00000 0.02007 0.02057 -1.90879 D104 -1.85057 0.00004 0.00000 0.00843 0.00889 -1.84168 D105 -2.17443 0.00003 0.00000 0.01392 0.01430 -2.16014 D106 2.23404 0.00001 0.00000 0.01856 0.01996 2.25399 D107 1.80085 0.00002 0.00000 0.02075 0.02216 1.82301 Item Value Threshold Converged? Maximum Force 0.000362 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.333270 0.001800 NO RMS Displacement 0.057486 0.001200 NO Predicted change in Energy=-1.506380D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.615754 1.029349 -1.625113 2 8 0 0.434656 5.464028 -0.876071 3 6 0 0.892163 4.364220 -0.700033 4 6 0 0.865189 2.060412 -1.075008 5 8 0 0.144501 3.202442 -1.209431 6 6 0 4.059972 3.879876 -1.279077 7 6 0 3.431220 4.385514 0.044058 8 6 0 3.492402 1.749407 -0.290141 9 6 0 4.144107 2.473987 -1.362778 10 1 0 4.712781 4.502155 -1.868824 11 1 0 4.516322 1.999168 -2.250500 12 1 0 3.447947 0.684980 -0.430666 13 1 0 3.447507 5.456635 0.105042 14 6 0 4.158583 2.155471 1.061373 15 1 0 3.583264 1.695405 1.856809 16 1 0 5.162159 1.752378 1.110879 17 6 0 4.167376 3.709672 1.218820 18 1 0 3.685153 3.991897 2.146343 19 1 0 5.189646 4.065481 1.249201 20 6 0 2.049412 3.819190 -0.163934 21 1 0 2.925317 3.871000 -1.792674 22 6 0 1.989731 2.366648 -0.092529 23 1 0 1.724704 1.962325 0.887881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.501138 0.000000 3 C 3.471821 1.204110 0.000000 4 C 1.194958 3.436501 2.334280 0.000000 5 O 2.262124 2.304363 1.472485 1.357090 0.000000 6 C 4.484181 3.976792 3.256516 3.682219 3.974252 7 C 4.687945 3.315001 2.645928 3.639083 3.711256 8 C 3.252036 4.846807 3.710323 2.759527 3.763621 9 C 3.821658 4.789286 3.819339 3.317403 4.068293 10 H 5.376376 4.495900 3.997777 4.625605 4.795127 11 H 4.067688 5.527596 4.596950 3.836184 4.652366 12 H 3.092993 5.667240 4.487916 2.996269 4.225736 13 H 5.532913 3.168582 2.893320 4.426648 4.209403 14 C 4.586610 5.344892 4.318636 3.926780 4.729223 15 H 4.623151 5.620044 4.571875 4.014563 4.847482 16 H 5.355204 6.330371 5.322967 4.830832 5.715191 17 C 5.280729 4.625963 3.851941 4.345819 4.726226 18 H 5.694013 4.676312 4.005156 4.696800 4.941728 19 H 6.196795 5.392833 4.728331 5.303129 5.678309 20 C 3.460294 2.412482 1.386969 2.307756 2.258789 21 H 3.665670 3.095366 2.360263 2.835031 2.918917 22 C 2.454587 3.553303 2.358815 1.524349 2.313200 23 H 2.900922 4.127672 2.997281 2.145068 2.904074 6 7 8 9 10 6 C 0.000000 7 C 1.549737 0.000000 8 C 2.416408 2.657911 0.000000 9 C 1.410890 2.478171 1.449236 0.000000 10 H 1.077587 2.305455 3.399881 2.166320 0.000000 11 H 2.165406 3.483833 2.225713 1.073335 2.539532 12 H 3.361806 3.730898 1.074583 2.134014 4.270707 13 H 2.185650 1.072979 3.728501 3.396459 2.531422 14 C 2.908780 2.556771 1.560537 2.445030 3.794749 15 H 3.851357 3.247441 2.149551 3.359535 4.799375 16 H 3.384221 3.326809 2.179668 2.770582 4.079442 17 C 2.505992 1.542321 2.564214 2.862186 3.234045 18 H 3.447687 2.153839 3.316982 3.850795 4.175878 19 H 2.775393 2.155656 3.257976 3.232405 3.184363 20 C 2.299908 1.507772 2.526292 2.763068 3.235217 21 H 1.245513 1.973384 2.660892 1.903131 1.897152 22 C 2.825536 2.484425 1.636477 2.503276 3.889810 23 H 3.718358 3.081571 2.134907 3.343767 4.793618 11 12 13 14 15 11 H 0.000000 12 H 2.486023 0.000000 13 H 4.317988 4.801633 0.000000 14 C 3.334804 2.212133 3.509683 0.000000 15 H 4.222897 2.504359 4.151382 1.084145 0.000000 16 H 3.431746 2.540516 4.203957 1.082635 1.747159 17 C 3.883783 3.519538 2.193307 1.562180 2.192142 18 H 4.898372 4.199160 2.523657 2.184892 2.316913 19 H 4.119579 4.157314 2.505884 2.178648 2.926929 20 C 3.708353 3.442429 2.169849 2.952615 3.308560 21 H 2.498932 3.504131 2.527498 3.550995 4.299399 22 C 3.342984 2.251386 3.422304 2.465766 2.605731 23 H 4.200468 2.517885 3.973800 2.447687 2.112893 16 17 18 19 20 16 H 0.000000 17 C 2.198236 0.000000 18 H 2.875618 1.082815 0.000000 19 H 2.317398 1.082848 1.753219 0.000000 20 C 3.947917 2.531753 2.835993 3.452344 0.000000 21 H 4.233514 3.261569 4.013455 3.797106 1.850050 22 C 3.448161 2.874976 3.244755 3.863383 1.455520 23 H 3.451073 3.021488 3.089701 4.069354 2.158633 21 22 23 21 H 0.000000 22 C 2.455379 0.000000 23 H 3.502840 1.093124 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.876253 2.294545 0.129863 2 8 0 -2.145534 -2.196316 -0.011210 3 6 0 -1.566025 -1.151274 -0.159325 4 6 0 -1.533813 1.182728 -0.143123 5 8 0 -2.347059 0.096483 -0.123255 6 6 0 1.217645 -0.666435 1.459628 7 6 0 1.060645 -1.359108 0.082225 8 6 0 1.216916 1.293969 0.046885 9 6 0 1.382538 0.732072 1.372451 10 1 0 1.564373 -1.204265 2.326641 11 1 0 1.452881 1.331936 2.259730 12 1 0 1.213642 2.368000 0.012588 13 1 0 1.008871 -2.426326 0.180463 14 6 0 2.283886 0.660170 -0.899238 15 1 0 2.068987 1.003089 -1.905019 16 1 0 3.269206 1.023068 -0.635516 17 6 0 2.219453 -0.898942 -0.825611 18 1 0 2.076764 -1.312111 -1.816278 19 1 0 3.152599 -1.282453 -0.432270 20 6 0 -0.252955 -0.729891 -0.307541 21 1 0 -0.020569 -0.545367 1.518557 22 6 0 -0.162979 0.693841 -0.596383 23 1 0 -0.027855 0.943949 -1.651896 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2869663 0.8400843 0.6297033 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 825.2138360490 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.75D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\final project\Dielsalder_react_prod_ENDO_Qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999761 0.020745 -0.003693 0.005875 Ang= 2.51 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.536950670 A.U. after 16 cycles NFock= 16 Conv=0.80D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000812054 -0.002431593 -0.000936075 2 8 0.000885771 -0.002332522 0.000842407 3 6 -0.010937036 0.006832302 -0.007546876 4 6 -0.000355438 -0.003800387 0.003914107 5 8 -0.001313518 0.002458432 -0.002107744 6 6 -0.008861178 -0.001501283 -0.002220798 7 6 0.007143579 -0.005638459 0.001554994 8 6 -0.005040440 0.001613109 0.001187158 9 6 0.000855410 0.006051340 -0.001769460 10 1 -0.000945209 -0.000388385 0.000532962 11 1 -0.001480409 -0.000573478 -0.000182484 12 1 -0.000158946 -0.002347900 -0.000821808 13 1 0.000648192 0.004252598 0.000715926 14 6 -0.000363828 0.001124853 0.000121208 15 1 0.000636647 0.000025972 -0.000572212 16 1 0.000166609 0.001035374 -0.000602936 17 6 -0.000244699 0.002003557 0.004290983 18 1 0.000596034 -0.000288715 -0.000276111 19 1 0.000199432 0.000844946 0.001025447 20 6 0.011555094 -0.001553039 0.005848614 21 1 0.007177895 -0.002742979 0.000984313 22 6 -0.000819179 -0.002133947 0.000224484 23 1 0.001467273 -0.000509796 -0.004206098 ------------------------------------------------------------------- Cartesian Forces: Max 0.011555094 RMS 0.003475893 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012556853 RMS 0.001723753 Search for a saddle point. Step number 126 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 116 117 120 121 125 126 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01718 -0.00151 0.00287 0.00829 0.01062 Eigenvalues --- 0.01516 0.01710 0.01923 0.02013 0.02538 Eigenvalues --- 0.02789 0.02868 0.03172 0.03369 0.03767 Eigenvalues --- 0.03987 0.04218 0.04260 0.04365 0.04457 Eigenvalues --- 0.05128 0.05448 0.06071 0.06149 0.06665 Eigenvalues --- 0.07112 0.07751 0.08055 0.08498 0.11007 Eigenvalues --- 0.11070 0.11855 0.12166 0.12786 0.13556 Eigenvalues --- 0.15754 0.16352 0.18408 0.19755 0.20902 Eigenvalues --- 0.23569 0.23781 0.24092 0.25761 0.26002 Eigenvalues --- 0.27555 0.28157 0.28288 0.29369 0.29640 Eigenvalues --- 0.29978 0.30117 0.30733 0.31224 0.34961 Eigenvalues --- 0.35287 0.35676 0.35818 0.36308 0.45527 Eigenvalues --- 0.57640 0.85726 0.874191000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R27 D21 D23 D22 D27 1 0.44882 0.25459 0.23591 0.23317 -0.21440 D28 D20 D38 D7 D41 1 -0.17351 -0.16247 -0.15588 0.14682 0.14330 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00090 0.00651 0.00229 -0.01718 2 R2 0.00053 0.00745 -0.00001 -0.00151 3 R3 -0.02485 0.04357 -0.00209 0.00287 4 R4 0.00973 -0.03459 0.00048 0.00829 5 R5 -0.01478 -0.00453 0.00107 0.01062 6 R6 0.00247 0.00875 -0.00007 0.01516 7 R7 -0.00806 -0.02140 -0.00007 0.01710 8 R8 -0.02439 0.05202 -0.00052 0.01923 9 R9 0.00063 0.00368 0.00064 0.02013 10 R10 -0.00663 0.01538 0.00121 0.02538 11 R11 0.00493 -0.00888 -0.00076 0.02789 12 R12 -0.02754 0.00218 -0.00083 0.02868 13 R13 -0.24024 0.01552 -0.00092 0.03172 14 R14 -0.00998 -0.02384 -0.00028 0.03369 15 R15 0.01359 0.01970 0.00043 0.03767 16 R16 -0.04035 0.02246 -0.00059 0.03987 17 R17 -0.22149 0.00821 -0.00013 0.04218 18 R18 -0.17409 0.02712 -0.00025 0.04260 19 R19 0.00081 0.00271 -0.00022 0.04365 20 R20 -0.27407 0.08645 -0.00043 0.04457 21 R21 -0.22926 -0.10571 -0.00126 0.05128 22 R22 0.00142 -0.00135 -0.00124 0.05448 23 R23 0.00150 -0.00111 0.00019 0.06071 24 R24 -0.05133 0.00752 0.00085 0.06149 25 R25 0.00148 -0.00272 0.00188 0.06665 26 R26 0.00149 0.00106 0.00203 0.07112 27 R27 -0.04871 0.44882 0.00013 0.07751 28 R28 0.08010 -0.00274 -0.00023 0.08055 29 R29 -0.03842 0.01170 0.00031 0.08498 30 A1 -0.01289 -0.01469 -0.00165 0.11007 31 A2 -0.01209 0.01759 -0.00077 0.11070 32 A3 0.02423 -0.00145 -0.00198 0.11855 33 A4 -0.01189 0.01911 0.00051 0.12166 34 A5 -0.00541 -0.00286 -0.00006 0.12786 35 A6 0.01695 -0.01526 -0.00055 0.13556 36 A7 0.00211 -0.00751 0.00156 0.15754 37 A8 -0.01959 -0.03051 -0.00241 0.16352 38 A9 0.02144 -0.01112 0.00594 0.18408 39 A10 -0.00046 -0.05657 -0.00308 0.19755 40 A11 -0.02006 -0.02550 0.00414 0.20902 41 A12 -0.00146 0.05428 -0.00186 0.23569 42 A13 0.12231 0.00839 -0.00423 0.23781 43 A14 0.10232 -0.12955 0.00830 0.24092 44 A15 -0.02764 0.00009 0.00088 0.25761 45 A16 0.05344 -0.01201 0.00821 0.26002 46 A17 -0.10982 -0.02125 -0.00351 0.27555 47 A18 0.05358 0.04268 -0.00361 0.28157 48 A19 -0.01864 -0.01274 0.00404 0.28288 49 A20 0.04680 -0.00722 -0.00408 0.29369 50 A21 0.13629 -0.02277 0.00080 0.29640 51 A22 0.14763 -0.02195 -0.00698 0.29978 52 A23 -0.03972 0.00293 -0.00472 0.30117 53 A24 -0.04547 0.03329 0.00053 0.30733 54 A25 -0.07783 0.00785 0.00300 0.31224 55 A26 -0.09664 0.01673 -0.00743 0.34961 56 A27 -0.01898 0.01852 -0.00448 0.35287 57 A28 0.00914 -0.00396 -0.00098 0.35676 58 A29 0.01302 -0.00764 0.00406 0.35818 59 A30 0.02048 -0.02682 0.00285 0.36308 60 A31 0.00215 0.00785 -0.00761 0.45527 61 A32 -0.03684 0.00953 -0.00228 0.57640 62 A33 -0.00629 0.00057 -0.00303 0.85726 63 A34 0.00397 -0.00757 0.00177 0.87419 64 A35 0.01754 0.01483 0.000001000.00000 65 A36 0.00983 -0.01060 0.000001000.00000 66 A37 -0.01150 -0.01443 0.000001000.00000 67 A38 0.00545 0.02580 0.000001000.00000 68 A39 -0.00329 -0.01866 0.000001000.00000 69 A40 -0.00233 0.01631 0.000001000.00000 70 A41 0.00167 0.00213 0.000001000.00000 71 A42 0.02985 -0.05205 0.000001000.00000 72 A43 -0.07694 -0.04445 0.000001000.00000 73 A44 -0.03110 0.01525 0.000001000.00000 74 A45 -0.07669 -0.11689 0.000001000.00000 75 A46 -0.03981 -0.00083 0.000001000.00000 76 A47 -0.10803 -0.02920 0.000001000.00000 77 A48 -0.00099 0.02191 0.000001000.00000 78 A49 0.02992 -0.04532 0.000001000.00000 79 A50 0.06166 -0.00739 0.000001000.00000 80 A51 -0.10407 -0.01727 0.000001000.00000 81 A52 -0.01416 0.01150 0.000001000.00000 82 A53 0.05579 0.01526 0.000001000.00000 83 A54 -0.00192 0.01344 0.000001000.00000 84 A55 0.02748 0.00793 0.000001000.00000 85 A56 0.04163 0.02676 0.000001000.00000 86 A57 -0.06536 0.02887 0.000001000.00000 87 A58 -0.03864 -0.00641 0.000001000.00000 88 A59 -0.00228 -0.00480 0.000001000.00000 89 D1 -0.00075 -0.11014 0.000001000.00000 90 D2 0.01143 -0.13431 0.000001000.00000 91 D3 -0.18663 -0.07029 0.000001000.00000 92 D4 0.00447 0.11733 0.000001000.00000 93 D5 0.00546 0.09542 0.000001000.00000 94 D6 -0.20199 -0.04080 0.000001000.00000 95 D7 -0.01089 0.14682 0.000001000.00000 96 D8 -0.00990 0.12491 0.000001000.00000 97 D9 -0.01808 0.13961 0.000001000.00000 98 D10 0.00030 0.08757 0.000001000.00000 99 D11 0.09424 -0.08366 0.000001000.00000 100 D12 0.01556 -0.06675 0.000001000.00000 101 D13 0.08091 -0.09562 0.000001000.00000 102 D14 0.07483 -0.02862 0.000001000.00000 103 D15 -0.00385 -0.01171 0.000001000.00000 104 D16 0.06151 -0.04058 0.000001000.00000 105 D17 -0.02776 -0.01010 0.000001000.00000 106 D18 0.02194 -0.03153 0.000001000.00000 107 D19 0.08984 -0.02879 0.000001000.00000 108 D20 0.02502 -0.16247 0.000001000.00000 109 D21 -0.03043 0.25459 0.000001000.00000 110 D22 0.01928 0.23317 0.000001000.00000 111 D23 0.08717 0.23591 0.000001000.00000 112 D24 0.02236 0.10222 0.000001000.00000 113 D25 -0.03619 0.03520 0.000001000.00000 114 D26 -0.01588 0.07610 0.000001000.00000 115 D27 -0.02784 -0.21440 0.000001000.00000 116 D28 -0.00753 -0.17351 0.000001000.00000 117 D29 -0.03112 0.03359 0.000001000.00000 118 D30 -0.02572 0.07302 0.000001000.00000 119 D31 -0.02425 0.06397 0.000001000.00000 120 D32 0.01447 0.02663 0.000001000.00000 121 D33 0.01987 0.06607 0.000001000.00000 122 D34 0.02134 0.05701 0.000001000.00000 123 D35 0.06084 0.06199 0.000001000.00000 124 D36 0.06623 0.10143 0.000001000.00000 125 D37 0.06771 0.09237 0.000001000.00000 126 D38 0.09206 -0.15588 0.000001000.00000 127 D39 0.09745 -0.11644 0.000001000.00000 128 D40 0.09893 -0.12550 0.000001000.00000 129 D41 0.13174 0.14330 0.000001000.00000 130 D42 -0.07667 -0.01076 0.000001000.00000 131 D43 -0.06163 -0.02282 0.000001000.00000 132 D44 0.19669 0.11410 0.000001000.00000 133 D45 -0.01173 -0.03996 0.000001000.00000 134 D46 0.00331 -0.05202 0.000001000.00000 135 D47 0.10721 0.08475 0.000001000.00000 136 D48 -0.10120 -0.06931 0.000001000.00000 137 D49 -0.08616 -0.08137 0.000001000.00000 138 D50 -0.05206 -0.10636 0.000001000.00000 139 D51 -0.14221 0.11010 0.000001000.00000 140 D52 0.02223 0.00425 0.000001000.00000 141 D53 0.00191 -0.03827 0.000001000.00000 142 D54 -0.00658 -0.00767 0.000001000.00000 143 D55 -0.02690 -0.05019 0.000001000.00000 144 D56 -0.01087 -0.01261 0.000001000.00000 145 D57 -0.03119 -0.05513 0.000001000.00000 146 D58 -0.03247 -0.00047 0.000001000.00000 147 D59 -0.05279 -0.04299 0.000001000.00000 148 D60 0.00460 -0.00789 0.000001000.00000 149 D61 0.00971 -0.01803 0.000001000.00000 150 D62 0.00862 0.01231 0.000001000.00000 151 D63 -0.01278 -0.02835 0.000001000.00000 152 D64 -0.00768 -0.03849 0.000001000.00000 153 D65 -0.00877 -0.00816 0.000001000.00000 154 D66 -0.12884 0.01652 0.000001000.00000 155 D67 -0.12373 0.00638 0.000001000.00000 156 D68 -0.12482 0.03672 0.000001000.00000 157 D69 -0.12696 0.01093 0.000001000.00000 158 D70 -0.12185 0.00079 0.000001000.00000 159 D71 -0.12294 0.03112 0.000001000.00000 160 D72 -0.05428 -0.02593 0.000001000.00000 161 D73 0.04201 -0.04114 0.000001000.00000 162 D74 -0.01956 -0.00950 0.000001000.00000 163 D75 -0.09609 -0.01645 0.000001000.00000 164 D76 0.00019 -0.03166 0.000001000.00000 165 D77 -0.06138 -0.00002 0.000001000.00000 166 D78 0.01171 -0.03859 0.000001000.00000 167 D79 0.10800 -0.05380 0.000001000.00000 168 D80 0.04642 -0.02216 0.000001000.00000 169 D81 0.01727 -0.02015 0.000001000.00000 170 D82 0.01024 -0.01695 0.000001000.00000 171 D83 0.01719 -0.04287 0.000001000.00000 172 D84 0.00701 -0.08018 0.000001000.00000 173 D85 0.00565 -0.07890 0.000001000.00000 174 D86 0.01254 -0.01087 0.000001000.00000 175 D87 0.00236 -0.04818 0.000001000.00000 176 D88 0.00100 -0.04690 0.000001000.00000 177 D89 0.00648 -0.01622 0.000001000.00000 178 D90 -0.00370 -0.05354 0.000001000.00000 179 D91 -0.00507 -0.05226 0.000001000.00000 180 D92 0.08633 -0.00619 0.000001000.00000 181 D93 0.09488 -0.03014 0.000001000.00000 182 D94 0.00375 -0.07199 0.000001000.00000 183 D95 -0.13085 -0.07798 0.000001000.00000 184 D96 0.14666 0.07170 0.000001000.00000 185 D97 0.01206 0.06571 0.000001000.00000 186 D98 -0.13847 -0.06611 0.000001000.00000 187 D99 -0.14782 -0.05242 0.000001000.00000 188 D100 0.09157 -0.02297 0.000001000.00000 189 D101 0.11113 -0.03398 0.000001000.00000 190 D102 -0.00368 -0.06109 0.000001000.00000 191 D103 -0.01384 -0.04009 0.000001000.00000 192 D104 0.01512 -0.06978 0.000001000.00000 193 D105 0.00495 -0.04878 0.000001000.00000 194 D106 -0.07698 -0.00756 0.000001000.00000 195 D107 -0.10419 0.00097 0.000001000.00000 RFO step: Lambda0=3.005866419D-04 Lambda=-3.13805832D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.936 Iteration 1 RMS(Cart)= 0.04732490 RMS(Int)= 0.00199983 Iteration 2 RMS(Cart)= 0.00190880 RMS(Int)= 0.00105329 Iteration 3 RMS(Cart)= 0.00000269 RMS(Int)= 0.00105329 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00105329 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25814 0.00270 0.00000 0.00500 0.00500 2.26314 R2 2.27544 -0.00259 0.00000 -0.00785 -0.00785 2.26759 R3 2.78259 0.00161 0.00000 0.01399 0.01400 2.79659 R4 2.62099 0.01256 0.00000 0.05197 0.05236 2.67336 R5 2.56453 0.00407 0.00000 0.00911 0.00860 2.57313 R6 2.88060 0.00131 0.00000 -0.00860 -0.00845 2.87215 R7 2.92858 -0.00260 0.00000 -0.01104 -0.01088 2.91770 R8 2.66619 -0.00419 0.00000 -0.03038 -0.02898 2.63722 R9 2.03634 -0.00109 0.00000 -0.00445 -0.00445 2.03189 R10 2.02764 0.00286 0.00000 0.01442 0.01557 2.04321 R11 2.91456 0.00049 0.00000 0.00694 0.00728 2.92184 R12 2.84928 0.00190 0.00000 0.01768 0.01919 2.86847 R13 3.72916 -0.00199 0.00000 0.02864 0.02730 3.75645 R14 2.73866 0.00120 0.00000 0.04482 0.04571 2.78437 R15 2.03067 0.00205 0.00000 0.00739 0.00789 2.03856 R16 2.94899 0.00279 0.00000 0.02082 0.01990 2.96888 R17 3.09249 -0.00248 0.00000 -0.10520 -0.10577 2.98672 R18 4.03439 -0.00146 0.00000 -0.02435 -0.02475 4.00964 R19 2.02831 -0.00011 0.00000 -0.00127 -0.00127 2.02704 R20 4.75811 -0.00021 0.00000 0.08625 0.08576 4.84388 R21 4.77628 0.00144 0.00000 0.12023 0.11940 4.89568 R22 2.04874 -0.00077 0.00000 -0.00373 -0.00373 2.04501 R23 2.04588 -0.00026 0.00000 -0.00086 -0.00086 2.04502 R24 2.95209 0.00068 0.00000 0.00629 0.00544 2.95753 R25 2.04622 -0.00058 0.00000 -0.00392 -0.00392 2.04231 R26 2.04629 0.00049 0.00000 0.00239 0.00239 2.04867 R27 3.49609 0.00078 0.00000 -0.04858 -0.04750 3.44858 R28 2.75053 0.00092 0.00000 0.03061 0.02994 2.78047 R29 2.06570 -0.00252 0.00000 -0.01316 -0.01182 2.05388 A1 2.06820 0.00048 0.00000 -0.00179 -0.00201 2.06620 A2 2.39272 0.00011 0.00000 0.00919 0.00894 2.40166 A3 1.82072 -0.00056 0.00000 -0.00802 -0.00754 1.81317 A4 2.17689 -0.00003 0.00000 -0.00162 -0.00182 2.17507 A5 2.24470 -0.00001 0.00000 -0.00025 -0.00045 2.24425 A6 1.86142 0.00007 0.00000 0.00217 0.00244 1.86386 A7 1.93911 0.00081 0.00000 0.00817 0.00768 1.94679 A8 1.98227 0.00095 0.00000 0.00663 0.00549 1.98776 A9 2.12308 -0.00135 0.00000 0.00910 0.00841 2.13149 A10 2.10231 -0.00006 0.00000 0.01155 0.01074 2.11305 A11 1.94773 -0.00055 0.00000 0.00264 0.00329 1.95102 A12 1.88987 0.00447 0.00000 0.01513 0.01515 1.90503 A13 1.70267 -0.00425 0.00000 -0.00644 -0.00574 1.69694 A14 0.68295 -0.00587 0.00000 -0.00288 -0.00092 0.68203 A15 1.96807 -0.00108 0.00000 -0.00916 -0.00893 1.95914 A16 1.97872 0.00081 0.00000 0.00999 0.00994 1.98865 A17 1.95834 0.00049 0.00000 -0.01072 -0.01220 1.94614 A18 2.37036 -0.00035 0.00000 -0.03514 -0.03627 2.33409 A19 2.00101 0.00052 0.00000 -0.02802 -0.02996 1.97105 A20 1.89540 -0.00027 0.00000 -0.05489 -0.05502 1.84039 A21 1.88990 -0.00078 0.00000 0.04196 0.04254 1.93244 A22 2.39041 -0.00136 0.00000 0.01784 0.01495 2.40535 A23 1.96998 0.00008 0.00000 0.00457 0.00330 1.97328 A24 1.92988 -0.00037 0.00000 0.02312 0.02352 1.95340 A25 1.76121 0.00081 0.00000 0.02086 0.02035 1.78155 A26 1.41986 0.00131 0.00000 0.00003 0.00068 1.42053 A27 2.01250 0.00019 0.00000 -0.00509 -0.00539 2.00711 A28 2.10663 0.00118 0.00000 0.02210 0.02114 2.12777 A29 2.14947 -0.00139 0.00000 -0.00534 -0.00640 2.14307 A30 1.87388 -0.00156 0.00000 -0.00297 -0.00233 1.87155 A31 1.91605 0.00020 0.00000 0.00008 0.00107 1.91712 A32 1.92684 0.00233 0.00000 0.00503 0.00232 1.92916 A33 1.87587 0.00058 0.00000 0.00783 0.00737 1.88324 A34 1.92968 0.00035 0.00000 0.00158 0.00212 1.93181 A35 1.93970 -0.00194 0.00000 -0.01121 -0.01016 1.92955 A36 1.93532 -0.00349 0.00000 -0.01115 -0.01238 1.92294 A37 1.90252 0.00209 0.00000 -0.00176 -0.00120 1.90132 A38 1.90497 0.00020 0.00000 0.00896 0.00915 1.91411 A39 1.92105 0.00105 0.00000 0.00887 0.00879 1.92984 A40 1.91245 0.00118 0.00000 -0.00036 0.00048 1.91294 A41 1.88678 -0.00097 0.00000 -0.00437 -0.00460 1.88219 A42 2.30553 0.00062 0.00000 0.05495 0.05121 2.35673 A43 1.61455 0.00194 0.00000 0.08588 0.08474 1.69929 A44 1.95726 -0.00284 0.00000 -0.01679 -0.01689 1.94036 A45 1.24193 -0.00135 0.00000 0.02138 0.02022 1.26215 A46 1.98848 0.00222 0.00000 -0.01281 -0.01409 1.97440 A47 3.57181 -0.00090 0.00000 0.06909 0.06785 3.63966 A48 1.68673 0.00045 0.00000 0.01470 0.01233 1.69906 A49 0.80829 0.00078 0.00000 0.00609 0.00642 0.81471 A50 0.99366 0.00110 0.00000 -0.00990 -0.00982 0.98384 A51 2.12210 0.00001 0.00000 0.00694 0.00659 2.12869 A52 1.77125 0.00296 0.00000 0.00835 0.00853 1.77978 A53 1.90170 -0.00165 0.00000 -0.02737 -0.02760 1.87410 A54 1.91010 -0.00296 0.00000 -0.00308 -0.00410 1.90600 A55 1.76340 0.00151 0.00000 0.04843 0.04923 1.81264 A56 3.67295 0.00130 0.00000 -0.01902 -0.01907 3.65388 A57 4.15818 -0.00077 0.00000 0.05455 0.05384 4.21202 A58 0.85164 -0.00084 0.00000 -0.04274 -0.04320 0.80844 A59 1.10631 -0.00052 0.00000 -0.06519 -0.06553 1.04078 D1 3.01283 0.00107 0.00000 -0.01198 -0.01158 3.00124 D2 -0.07910 0.00041 0.00000 -0.00231 -0.00292 -0.08202 D3 -0.39783 0.00006 0.00000 0.11703 0.11937 -0.27846 D4 -1.56133 0.00027 0.00000 0.02323 0.02102 -1.54031 D5 3.03513 -0.00018 0.00000 0.00853 0.00869 3.04382 D6 2.67964 0.00092 0.00000 0.10384 0.10736 2.78700 D7 1.51613 0.00114 0.00000 0.01004 0.00901 1.52514 D8 -0.17059 0.00068 0.00000 -0.00466 -0.00332 -0.17391 D9 -2.88123 -0.00002 0.00000 0.02785 0.02871 -2.85251 D10 0.27909 -0.00099 0.00000 0.01249 0.01227 0.29136 D11 0.68318 0.00092 0.00000 -0.03964 -0.03874 0.64444 D12 2.80509 -0.00049 0.00000 -0.03237 -0.03276 2.77233 D13 -1.35309 0.00028 0.00000 -0.08692 -0.08661 -1.43969 D14 -2.47811 0.00194 0.00000 -0.02350 -0.02144 -2.49955 D15 -0.35620 0.00053 0.00000 -0.01624 -0.01547 -0.37166 D16 1.76881 0.00131 0.00000 -0.07079 -0.06931 1.69950 D17 3.06961 -0.00018 0.00000 0.00788 0.00760 3.07721 D18 0.89351 -0.00161 0.00000 0.00700 0.00585 0.89936 D19 -1.13881 -0.00170 0.00000 0.01684 0.01710 -1.12171 D20 -1.58899 -0.00001 0.00000 0.09464 0.09444 -1.49455 D21 0.33458 0.00098 0.00000 -0.06450 -0.06454 0.27004 D22 -1.84152 -0.00045 0.00000 -0.06538 -0.06628 -1.90781 D23 2.40935 -0.00054 0.00000 -0.05554 -0.05504 2.35431 D24 1.95916 0.00115 0.00000 0.02226 0.02231 1.98147 D25 0.12399 0.00258 0.00000 0.00397 0.00362 0.12761 D26 3.08848 0.00234 0.00000 0.07338 0.07379 -3.12092 D27 2.86436 0.00110 0.00000 0.07479 0.07433 2.93869 D28 -0.45433 0.00086 0.00000 0.14420 0.14449 -0.30983 D29 -0.94420 0.00263 0.00000 0.06174 0.06184 -0.88237 D30 -3.06171 0.00217 0.00000 0.05894 0.05952 -3.00219 D31 1.16421 0.00202 0.00000 0.06008 0.06050 1.22471 D32 -3.10817 0.00081 0.00000 0.05357 0.05270 -3.05547 D33 1.05751 0.00035 0.00000 0.05077 0.05038 1.10789 D34 -0.99976 0.00020 0.00000 0.05191 0.05136 -0.94839 D35 0.91500 0.00020 0.00000 0.05710 0.05719 0.97219 D36 -1.20250 -0.00026 0.00000 0.05430 0.05487 -1.14763 D37 3.02342 -0.00041 0.00000 0.05544 0.05585 3.07927 D38 -0.35648 -0.00105 0.00000 0.11067 0.10913 -0.24735 D39 -2.47398 -0.00151 0.00000 0.10787 0.10681 -2.36717 D40 1.75194 -0.00166 0.00000 0.10901 0.10779 1.85973 D41 -1.63688 0.00246 0.00000 -0.06698 -0.07033 -1.70721 D42 -0.31466 0.00358 0.00000 0.04890 0.04903 -0.26564 D43 1.20934 0.00206 0.00000 0.04276 0.04181 1.25115 D44 0.41396 -0.00024 0.00000 -0.06377 -0.06603 0.34793 D45 1.73617 0.00088 0.00000 0.05210 0.05333 1.78950 D46 -3.02301 -0.00064 0.00000 0.04597 0.04611 -2.97689 D47 2.66844 -0.00060 0.00000 -0.07736 -0.08065 2.58779 D48 -2.29254 0.00052 0.00000 0.03852 0.03871 -2.25383 D49 -0.76853 -0.00101 0.00000 0.03238 0.03149 -0.73704 D50 2.63390 0.00179 0.00000 0.08113 0.08178 2.71568 D51 1.64712 0.00146 0.00000 -0.02778 -0.02648 1.62064 D52 3.00543 0.00082 0.00000 0.02511 0.02361 3.02904 D53 0.04578 0.00078 0.00000 -0.04930 -0.05035 -0.00457 D54 -1.05642 0.00110 0.00000 -0.03610 -0.03476 -1.09118 D55 2.26712 0.00106 0.00000 -0.11051 -0.10872 2.15840 D56 0.84168 0.00155 0.00000 -0.01787 -0.01878 0.82290 D57 -2.11797 0.00151 0.00000 -0.09228 -0.09274 -2.21071 D58 0.64263 0.00217 0.00000 -0.08919 -0.08932 0.55331 D59 -2.31702 0.00212 0.00000 -0.16360 -0.16328 -2.48030 D60 3.02706 -0.00060 0.00000 0.09795 0.09719 3.12425 D61 -1.22201 -0.00066 0.00000 0.10562 0.10521 -1.11680 D62 0.92232 -0.00142 0.00000 0.09493 0.09470 1.01702 D63 -1.01717 -0.00007 0.00000 0.02019 0.01979 -0.99737 D64 1.01694 -0.00014 0.00000 0.02787 0.02781 1.04475 D65 -3.12190 -0.00089 0.00000 0.01717 0.01730 -3.10461 D66 1.04261 0.00000 0.00000 0.06143 0.06137 1.10398 D67 3.07672 -0.00007 0.00000 0.06910 0.06939 -3.13708 D68 -1.06212 -0.00082 0.00000 0.05841 0.05887 -1.00325 D69 0.63964 0.00046 0.00000 0.08643 0.08713 0.72677 D70 2.67375 0.00039 0.00000 0.09410 0.09515 2.76890 D71 -1.46510 -0.00036 0.00000 0.08341 0.08463 -1.38046 D72 1.30921 0.00079 0.00000 0.08767 0.08663 1.39584 D73 -0.74512 -0.00069 0.00000 0.07387 0.07369 -0.67143 D74 -2.86972 -0.00012 0.00000 0.09597 0.09597 -2.77375 D75 -0.89658 0.00095 0.00000 0.07759 0.07650 -0.82008 D76 -2.95091 -0.00053 0.00000 0.06379 0.06356 -2.88735 D77 1.20767 0.00003 0.00000 0.08589 0.08585 1.29352 D78 -2.98537 0.00058 0.00000 0.05095 0.05012 -2.93525 D79 1.24349 -0.00090 0.00000 0.03714 0.03718 1.28067 D80 -0.88111 -0.00034 0.00000 0.05924 0.05946 -0.82165 D81 0.38288 -0.00066 0.00000 0.14076 0.14174 0.52462 D82 2.26866 0.00009 0.00000 0.06307 0.06302 2.33168 D83 0.06816 -0.00173 0.00000 -0.11621 -0.11649 -0.04832 D84 2.17473 -0.00069 0.00000 -0.11982 -0.12030 2.05443 D85 -2.03582 -0.00052 0.00000 -0.12002 -0.12029 -2.15611 D86 -2.00285 -0.00149 0.00000 -0.11669 -0.11641 -2.11926 D87 0.10372 -0.00045 0.00000 -0.12030 -0.12022 -0.01651 D88 2.17636 -0.00028 0.00000 -0.12050 -0.12021 2.05614 D89 2.19863 -0.00119 0.00000 -0.12027 -0.12043 2.07820 D90 -1.97799 -0.00015 0.00000 -0.12388 -0.12425 -2.10224 D91 0.09465 0.00002 0.00000 -0.12408 -0.12424 -0.02959 D92 2.33795 0.00020 0.00000 0.01708 0.01888 2.35683 D93 1.86146 0.00025 0.00000 0.02979 0.03173 1.89319 D94 0.32301 -0.00096 0.00000 0.01230 0.01085 0.33385 D95 2.58639 -0.00074 0.00000 0.02414 0.02183 2.60822 D96 -2.58322 -0.00105 0.00000 -0.08773 -0.08598 -2.66920 D97 -0.31984 -0.00083 0.00000 -0.07589 -0.07500 -0.39484 D98 2.39540 -0.00138 0.00000 0.01008 0.00799 2.40339 D99 2.19880 -0.00102 0.00000 0.00161 0.00068 2.19949 D100 2.68066 -0.00072 0.00000 -0.03793 -0.03607 2.64459 D101 2.43702 -0.00108 0.00000 -0.02944 -0.02774 2.40928 D102 -1.59033 -0.00183 0.00000 -0.05637 -0.05589 -1.64622 D103 -1.90879 -0.00183 0.00000 -0.05691 -0.05542 -1.96421 D104 -1.84168 -0.00189 0.00000 -0.04928 -0.04888 -1.89056 D105 -2.16014 -0.00190 0.00000 -0.04982 -0.04841 -2.20855 D106 2.25399 0.00004 0.00000 0.02282 0.02247 2.27646 D107 1.82301 -0.00064 0.00000 0.00345 0.00317 1.82618 Item Value Threshold Converged? Maximum Force 0.012557 0.000450 NO RMS Force 0.001724 0.000300 NO Maximum Displacement 0.203425 0.001800 NO RMS Displacement 0.047267 0.001200 NO Predicted change in Energy=-1.995605D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.574659 0.999569 -1.540809 2 8 0 0.384970 5.458140 -0.919849 3 6 0 0.860931 4.375082 -0.719002 4 6 0 0.835043 2.043625 -1.015070 5 8 0 0.098359 3.181157 -1.146919 6 6 0 4.113590 3.884990 -1.269298 7 6 0 3.463600 4.393095 0.035776 8 6 0 3.439510 1.766013 -0.314280 9 6 0 4.160639 2.494086 -1.372989 10 1 0 4.750370 4.508149 -1.871214 11 1 0 4.602158 2.003117 -2.218342 12 1 0 3.403113 0.701640 -0.486048 13 1 0 3.502346 5.471061 0.110120 14 6 0 4.165239 2.148683 1.025544 15 1 0 3.645588 1.641349 1.827836 16 1 0 5.184642 1.785898 1.007724 17 6 0 4.137217 3.698481 1.241762 18 1 0 3.590039 3.946753 2.140072 19 1 0 5.149876 4.068039 1.356849 20 6 0 2.071771 3.842730 -0.217222 21 1 0 2.981156 3.798939 -1.798805 22 6 0 1.998742 2.378156 -0.096419 23 1 0 1.726310 2.052885 0.904211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.505599 0.000000 3 C 3.485887 1.199955 0.000000 4 C 1.197604 3.445365 2.350323 0.000000 5 O 2.267452 2.306156 1.479894 1.361641 0.000000 6 C 4.574211 4.061960 3.335087 3.768836 4.078289 7 C 4.727328 3.394923 2.709964 3.678804 3.767282 8 C 3.209234 4.829982 3.690543 2.711351 3.722796 9 C 3.888573 4.821476 3.854079 3.374999 4.126172 10 H 5.464052 4.567745 4.058699 4.704960 4.891495 11 H 4.205581 5.604279 4.676646 3.954828 4.777022 12 H 3.033387 5.649926 4.473381 2.945467 4.184036 13 H 5.593850 3.283144 2.977530 4.486409 4.290796 14 C 4.560581 5.387717 4.349569 3.907090 4.724946 15 H 4.603288 5.722700 4.659828 4.017848 4.878833 16 H 5.325906 6.343323 5.327282 4.803866 5.697325 17 C 5.264850 4.674218 3.877684 4.328532 4.720783 18 H 5.597080 4.681867 3.975652 4.600741 4.856159 19 H 6.224512 5.460775 4.774776 5.323724 5.707297 20 C 3.475168 2.438961 1.414679 2.324399 2.279555 21 H 3.700576 3.204012 2.448116 2.881175 3.019459 22 C 2.452504 3.573317 2.381164 1.519877 2.315128 23 H 2.900672 4.089272 2.962482 2.116147 2.851378 6 7 8 9 10 6 C 0.000000 7 C 1.543981 0.000000 8 C 2.420022 2.650411 0.000000 9 C 1.395557 2.465100 1.473426 0.000000 10 H 1.075230 2.303395 3.414924 2.156956 0.000000 11 H 2.163522 3.476976 2.243529 1.072665 2.533308 12 H 3.354397 3.728646 1.078758 2.138546 4.268876 13 H 2.189071 1.081220 3.729804 3.390478 2.531886 14 C 2.878147 2.551338 1.571066 2.423281 3.781623 15 H 3.852946 3.288876 2.155614 3.352272 4.808541 16 H 3.276914 3.271719 2.189424 2.686616 3.985916 17 C 2.518088 1.546172 2.577304 2.878895 3.274468 18 H 3.449888 2.154825 3.286660 3.844142 4.213307 19 H 2.829142 2.166661 3.319239 3.302716 3.282330 20 C 2.297319 1.517926 2.488550 2.741899 3.217665 21 H 1.253072 1.987829 2.558650 1.809735 1.907444 22 C 2.849346 2.494648 1.580504 2.513339 3.906178 23 H 3.712122 3.041207 2.121808 3.362478 4.782911 11 12 13 14 15 11 H 0.000000 12 H 2.476368 0.000000 13 H 4.319486 4.807560 0.000000 14 C 3.276414 2.227034 3.509362 0.000000 15 H 4.173423 2.509164 4.199733 1.082172 0.000000 16 H 3.285418 2.565310 4.149245 1.082179 1.749905 17 C 3.881076 3.536282 2.196750 1.565059 2.194761 18 H 4.878307 4.178781 2.540061 2.192278 2.327115 19 H 4.164840 4.216645 2.497430 2.182476 2.893707 20 C 3.713693 3.422161 2.192067 2.965953 3.391938 21 H 2.455328 3.390375 2.590680 3.478844 4.271908 22 C 3.379495 2.221435 3.445220 2.450545 2.637754 23 H 4.245387 2.563269 3.933040 2.443823 2.169348 16 17 18 19 20 16 H 0.000000 17 C 2.193136 0.000000 18 H 2.914492 1.080742 0.000000 19 H 2.308953 1.084111 1.749640 0.000000 20 C 3.926960 2.532886 2.805851 3.464563 0.000000 21 H 4.096863 3.254477 3.988401 3.838478 1.824912 22 C 3.423428 2.847290 3.161426 3.859707 1.471361 23 H 3.470166 2.938434 2.930456 3.998316 2.140210 21 22 23 21 H 0.000000 22 C 2.425259 0.000000 23 H 3.453931 1.086867 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.881186 2.301145 0.143098 2 8 0 -2.189863 -2.191835 0.007920 3 6 0 -1.593185 -1.161285 -0.139831 4 6 0 -1.539586 1.188427 -0.138725 5 8 0 -2.362019 0.103223 -0.138461 6 6 0 1.313077 -0.708532 1.432259 7 6 0 1.102435 -1.364515 0.050523 8 6 0 1.162076 1.285162 0.068848 9 6 0 1.428219 0.681508 1.386328 10 1 0 1.661400 -1.266369 2.282910 11 1 0 1.596210 1.266067 2.269890 12 1 0 1.151178 2.363547 0.095061 13 1 0 1.081789 -2.443460 0.117510 14 6 0 2.264246 0.703959 -0.888061 15 1 0 2.084368 1.116553 -1.872188 16 1 0 3.242927 1.032461 -0.563434 17 6 0 2.192670 -0.859086 -0.922400 18 1 0 1.961723 -1.206852 -1.919258 19 1 0 3.153951 -1.273491 -0.640433 20 6 0 -0.247391 -0.740278 -0.253448 21 1 0 0.078619 -0.515840 1.528026 22 6 0 -0.163996 0.696742 -0.558278 23 1 0 -0.059015 0.894512 -1.621831 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2837980 0.8291422 0.6237144 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 823.1208328713 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.71D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\final project\Dielsalder_react_prod_ENDO_Qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999938 -0.008288 -0.007337 -0.000737 Ang= -1.27 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.536593971 A.U. after 16 cycles NFock= 16 Conv=0.72D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000711559 0.001234404 0.001970975 2 8 -0.000237347 0.001289344 0.001035855 3 6 0.008773759 -0.008267952 0.001785891 4 6 0.000971620 -0.000931796 -0.002486394 5 8 0.003225295 0.002534526 -0.000321402 6 6 0.003369354 -0.002677140 0.000366718 7 6 -0.000911871 0.002928277 -0.000999335 8 6 0.008069550 -0.001850978 -0.000484401 9 6 0.001840679 -0.000707846 0.004394841 10 1 0.000333516 0.000049612 0.000201094 11 1 -0.002908687 0.000567442 -0.001712573 12 1 -0.000299193 -0.000037261 0.001730133 13 1 -0.000621347 -0.001752923 -0.000611160 14 6 0.000256681 -0.000576800 -0.000642568 15 1 0.000047407 -0.000625597 0.000734121 16 1 0.000066268 -0.000336790 -0.000027149 17 6 0.000753509 -0.000954359 -0.002046364 18 1 -0.001091505 -0.000275119 0.000091602 19 1 -0.000612460 0.000228347 0.000179373 20 6 -0.008216496 0.003930174 -0.008159091 21 1 -0.007344081 0.002809278 0.003697334 22 6 -0.005751294 0.007548821 0.000111566 23 1 0.000998200 -0.004125663 0.001190934 ------------------------------------------------------------------- Cartesian Forces: Max 0.008773759 RMS 0.003106293 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011248360 RMS 0.001282778 Search for a saddle point. Step number 127 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 126 127 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01994 -0.00001 0.00436 0.00901 0.01061 Eigenvalues --- 0.01526 0.01715 0.01938 0.02059 0.02563 Eigenvalues --- 0.02823 0.02899 0.03172 0.03354 0.03765 Eigenvalues --- 0.03983 0.04166 0.04246 0.04374 0.04447 Eigenvalues --- 0.05183 0.05468 0.06084 0.06198 0.06762 Eigenvalues --- 0.07083 0.07757 0.08059 0.08488 0.10995 Eigenvalues --- 0.11502 0.11816 0.12166 0.12930 0.13528 Eigenvalues --- 0.15787 0.16320 0.18284 0.19779 0.20966 Eigenvalues --- 0.23151 0.23557 0.24009 0.25675 0.26002 Eigenvalues --- 0.27431 0.28050 0.28314 0.29375 0.29639 Eigenvalues --- 0.30021 0.30161 0.30735 0.31227 0.35059 Eigenvalues --- 0.35318 0.35675 0.35851 0.36291 0.45569 Eigenvalues --- 0.57523 0.85728 0.874271000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R27 D21 D22 D23 D27 1 0.44418 0.25635 0.23690 0.23088 -0.21458 D28 D38 D41 D20 D40 1 -0.19446 -0.18323 0.16736 -0.16277 -0.15817 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00070 0.00640 -0.00371 -0.01994 2 R2 0.00062 0.00593 -0.00138 -0.00001 3 R3 -0.02273 0.04115 0.00366 0.00436 4 R4 0.00784 -0.02378 0.00214 0.00901 5 R5 -0.01335 -0.00525 -0.00165 0.01061 6 R6 0.00109 0.01105 0.00095 0.01526 7 R7 -0.00837 -0.02165 -0.00076 0.01715 8 R8 -0.02332 0.05143 0.00091 0.01938 9 R9 0.00064 0.00399 -0.00179 0.02059 10 R10 -0.00896 0.01337 -0.00134 0.02563 11 R11 0.00462 -0.01313 0.00174 0.02823 12 R12 -0.02960 -0.00249 0.00190 0.02899 13 R13 -0.23790 0.00668 0.00019 0.03172 14 R14 -0.01044 -0.02885 0.00051 0.03354 15 R15 0.01327 0.01881 -0.00027 0.03765 16 R16 -0.04014 0.02253 -0.00050 0.03983 17 R17 -0.22010 0.01541 0.00096 0.04166 18 R18 -0.17026 0.02362 0.00139 0.04246 19 R19 0.00073 0.00272 0.00050 0.04374 20 R20 -0.26897 0.05134 -0.00007 0.04447 21 R21 -0.22266 -0.12788 0.00066 0.05183 22 R22 0.00132 -0.00192 -0.00031 0.05468 23 R23 0.00133 -0.00118 0.00101 0.06084 24 R24 -0.05177 0.00726 0.00056 0.06198 25 R25 0.00137 -0.00292 -0.00248 0.06762 26 R26 0.00126 0.00142 0.00019 0.07083 27 R27 -0.04624 0.44418 -0.00046 0.07757 28 R28 0.07483 -0.00502 -0.00003 0.08059 29 R29 -0.04629 0.00794 0.00002 0.08488 30 A1 -0.01215 -0.01384 -0.00032 0.10995 31 A2 -0.01130 0.01662 0.00043 0.11502 32 A3 0.02248 -0.00124 -0.00083 0.11816 33 A4 -0.00973 0.01857 0.00004 0.12166 34 A5 -0.00433 -0.00449 -0.00059 0.12930 35 A6 0.01402 -0.01399 -0.00134 0.13528 36 A7 0.00235 -0.00613 0.00089 0.15787 37 A8 -0.02085 -0.02617 0.00113 0.16320 38 A9 0.02076 -0.00795 -0.00280 0.18284 39 A10 0.00107 -0.04696 0.00228 0.19779 40 A11 -0.02212 -0.03071 -0.00166 0.20966 41 A12 0.00263 0.05103 0.00409 0.23151 42 A13 0.11847 0.00539 -0.00022 0.23557 43 A14 0.09298 -0.13494 -0.00296 0.24009 44 A15 -0.02679 0.00296 0.00119 0.25675 45 A16 0.05209 -0.01486 -0.00522 0.26002 46 A17 -0.10858 -0.01101 0.00125 0.27431 47 A18 0.04313 0.05375 0.00121 0.28050 48 A19 -0.02121 -0.00844 -0.00155 0.28314 49 A20 0.05093 0.00718 0.00554 0.29375 50 A21 0.13520 -0.02729 -0.00076 0.29639 51 A22 0.14194 -0.01841 0.00395 0.30021 52 A23 -0.03611 0.00034 0.00620 0.30161 53 A24 -0.04668 0.02450 0.00027 0.30735 54 A25 -0.07848 0.00318 -0.00215 0.31227 55 A26 -0.09409 0.01774 -0.00409 0.35059 56 A27 -0.01944 0.01256 -0.00448 0.35318 57 A28 0.00938 -0.00432 -0.00032 0.35675 58 A29 0.01187 -0.00623 0.00453 0.35851 59 A30 0.02051 -0.02743 -0.00454 0.36291 60 A31 0.00227 0.00704 0.00236 0.45569 61 A32 -0.03748 0.01241 0.00053 0.57523 62 A33 -0.00655 -0.00017 0.00083 0.85728 63 A34 0.00426 -0.00848 -0.00181 0.87427 64 A35 0.01776 0.01514 0.000001000.00000 65 A36 0.01015 -0.01620 0.000001000.00000 66 A37 -0.01149 -0.00848 0.000001000.00000 67 A38 0.00528 0.02346 0.000001000.00000 68 A39 -0.00246 -0.01644 0.000001000.00000 69 A40 -0.00347 0.01639 0.000001000.00000 70 A41 0.00183 0.00190 0.000001000.00000 71 A42 0.04142 -0.04426 0.000001000.00000 72 A43 -0.07515 -0.05503 0.000001000.00000 73 A44 -0.02951 0.01240 0.000001000.00000 74 A45 -0.07646 -0.11832 0.000001000.00000 75 A46 -0.03758 0.00583 0.000001000.00000 76 A47 -0.10466 -0.04264 0.000001000.00000 77 A48 -0.00996 0.01898 0.000001000.00000 78 A49 0.03036 -0.04281 0.000001000.00000 79 A50 0.05973 0.00060 0.000001000.00000 80 A51 -0.10713 -0.01548 0.000001000.00000 81 A52 -0.01185 0.01344 0.000001000.00000 82 A53 0.05524 0.01110 0.000001000.00000 83 A54 -0.00509 0.01245 0.000001000.00000 84 A55 0.03545 0.00321 0.000001000.00000 85 A56 0.04339 0.02454 0.000001000.00000 86 A57 -0.06357 0.02178 0.000001000.00000 87 A58 -0.04186 -0.00160 0.000001000.00000 88 A59 -0.00482 0.00736 0.000001000.00000 89 D1 -0.00354 -0.10125 0.000001000.00000 90 D2 0.00985 -0.12288 0.000001000.00000 91 D3 -0.19469 -0.10721 0.000001000.00000 92 D4 -0.00211 0.10904 0.000001000.00000 93 D5 0.00784 0.09006 0.000001000.00000 94 D6 -0.21174 -0.08092 0.000001000.00000 95 D7 -0.01916 0.13533 0.000001000.00000 96 D8 -0.00920 0.11635 0.000001000.00000 97 D9 -0.01717 0.12138 0.000001000.00000 98 D10 0.00167 0.07721 0.000001000.00000 99 D11 0.10027 -0.07088 0.000001000.00000 100 D12 0.01476 -0.05242 0.000001000.00000 101 D13 0.07833 -0.07420 0.000001000.00000 102 D14 0.08043 -0.02434 0.000001000.00000 103 D15 -0.00508 -0.00588 0.000001000.00000 104 D16 0.05849 -0.02766 0.000001000.00000 105 D17 -0.02502 -0.01044 0.000001000.00000 106 D18 0.02297 -0.02988 0.000001000.00000 107 D19 0.08893 -0.03590 0.000001000.00000 108 D20 0.02578 -0.16277 0.000001000.00000 109 D21 -0.02769 0.25635 0.000001000.00000 110 D22 0.02030 0.23690 0.000001000.00000 111 D23 0.08626 0.23088 0.000001000.00000 112 D24 0.02310 0.10401 0.000001000.00000 113 D25 -0.03913 0.04085 0.000001000.00000 114 D26 -0.02001 0.06097 0.000001000.00000 115 D27 -0.03224 -0.21458 0.000001000.00000 116 D28 -0.01312 -0.19446 0.000001000.00000 117 D29 -0.02967 0.00692 0.000001000.00000 118 D30 -0.02563 0.04284 0.000001000.00000 119 D31 -0.02416 0.03199 0.000001000.00000 120 D32 0.01573 0.00690 0.000001000.00000 121 D33 0.01977 0.04282 0.000001000.00000 122 D34 0.02124 0.03196 0.000001000.00000 123 D35 0.05922 0.03413 0.000001000.00000 124 D36 0.06326 0.07004 0.000001000.00000 125 D37 0.06473 0.05919 0.000001000.00000 126 D38 0.08733 -0.18323 0.000001000.00000 127 D39 0.09137 -0.14731 0.000001000.00000 128 D40 0.09284 -0.15817 0.000001000.00000 129 D41 0.14254 0.16736 0.000001000.00000 130 D42 -0.06813 -0.01874 0.000001000.00000 131 D43 -0.06206 -0.03233 0.000001000.00000 132 D44 0.20392 0.12929 0.000001000.00000 133 D45 -0.00676 -0.05682 0.000001000.00000 134 D46 -0.00069 -0.07041 0.000001000.00000 135 D47 0.11590 0.11105 0.000001000.00000 136 D48 -0.09477 -0.07505 0.000001000.00000 137 D49 -0.08870 -0.08864 0.000001000.00000 138 D50 -0.05485 -0.10633 0.000001000.00000 139 D51 -0.13904 0.10641 0.000001000.00000 140 D52 0.01982 -0.00039 0.000001000.00000 141 D53 0.00071 -0.02085 0.000001000.00000 142 D54 -0.00295 -0.00018 0.000001000.00000 143 D55 -0.02207 -0.02064 0.000001000.00000 144 D56 -0.00991 -0.00462 0.000001000.00000 145 D57 -0.02903 -0.02508 0.000001000.00000 146 D58 -0.03880 0.02849 0.000001000.00000 147 D59 -0.05792 0.00803 0.000001000.00000 148 D60 0.00159 -0.03752 0.000001000.00000 149 D61 0.00656 -0.04941 0.000001000.00000 150 D62 0.00556 -0.01743 0.000001000.00000 151 D63 -0.01172 -0.04285 0.000001000.00000 152 D64 -0.00674 -0.05474 0.000001000.00000 153 D65 -0.00775 -0.02276 0.000001000.00000 154 D66 -0.13408 -0.01142 0.000001000.00000 155 D67 -0.12910 -0.02332 0.000001000.00000 156 D68 -0.13011 0.00866 0.000001000.00000 157 D69 -0.12706 -0.02323 0.000001000.00000 158 D70 -0.12209 -0.03513 0.000001000.00000 159 D71 -0.12309 -0.00315 0.000001000.00000 160 D72 -0.05905 -0.04481 0.000001000.00000 161 D73 0.04064 -0.06330 0.000001000.00000 162 D74 -0.02438 -0.03726 0.000001000.00000 163 D75 -0.10122 -0.03111 0.000001000.00000 164 D76 -0.00154 -0.04960 0.000001000.00000 165 D77 -0.06656 -0.02356 0.000001000.00000 166 D78 0.01172 -0.04552 0.000001000.00000 167 D79 0.11141 -0.06400 0.000001000.00000 168 D80 0.04639 -0.03797 0.000001000.00000 169 D81 0.02443 -0.06174 0.000001000.00000 170 D82 0.01271 -0.03355 0.000001000.00000 171 D83 0.01894 0.00020 0.000001000.00000 172 D84 0.00961 -0.03159 0.000001000.00000 173 D85 0.00820 -0.02910 0.000001000.00000 174 D86 0.01456 0.03176 0.000001000.00000 175 D87 0.00523 -0.00003 0.000001000.00000 176 D88 0.00382 0.00246 0.000001000.00000 177 D89 0.00852 0.02766 0.000001000.00000 178 D90 -0.00081 -0.00413 0.000001000.00000 179 D91 -0.00223 -0.00164 0.000001000.00000 180 D92 0.07845 -0.01299 0.000001000.00000 181 D93 0.08858 -0.03874 0.000001000.00000 182 D94 0.00456 -0.07052 0.000001000.00000 183 D95 -0.13493 -0.07346 0.000001000.00000 184 D96 0.15113 0.08658 0.000001000.00000 185 D97 0.01164 0.08364 0.000001000.00000 186 D98 -0.13579 -0.06222 0.000001000.00000 187 D99 -0.14556 -0.04627 0.000001000.00000 188 D100 0.08744 -0.01458 0.000001000.00000 189 D101 0.10732 -0.02580 0.000001000.00000 190 D102 -0.00742 -0.04723 0.000001000.00000 191 D103 -0.01895 -0.02674 0.000001000.00000 192 D104 0.01206 -0.05627 0.000001000.00000 193 D105 0.00053 -0.03577 0.000001000.00000 194 D106 -0.07421 -0.01007 0.000001000.00000 195 D107 -0.10549 0.00068 0.000001000.00000 RFO step: Lambda0=6.668198480D-04 Lambda=-4.15387993D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04197592 RMS(Int)= 0.00159475 Iteration 2 RMS(Cart)= 0.00160771 RMS(Int)= 0.00076414 Iteration 3 RMS(Cart)= 0.00000247 RMS(Int)= 0.00076414 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00076414 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26314 -0.00179 0.00000 -0.00422 -0.00422 2.25892 R2 2.26759 0.00108 0.00000 0.00578 0.00578 2.27336 R3 2.79659 -0.00318 0.00000 -0.02546 -0.02482 2.77178 R4 2.67336 -0.01125 0.00000 -0.03488 -0.03469 2.63867 R5 2.57313 -0.00115 0.00000 0.00446 0.00462 2.57774 R6 2.87215 -0.00083 0.00000 0.00750 0.00713 2.87928 R7 2.91770 0.00110 0.00000 0.00422 0.00399 2.92169 R8 2.63722 0.00012 0.00000 0.02006 0.02114 2.65836 R9 2.03189 0.00011 0.00000 0.00146 0.00146 2.03335 R10 2.04321 -0.00078 0.00000 -0.00360 -0.00299 2.04022 R11 2.92184 0.00021 0.00000 -0.00471 -0.00482 2.91702 R12 2.86847 -0.00063 0.00000 -0.00566 -0.00510 2.86336 R13 3.75645 0.00021 0.00000 -0.00889 -0.00986 3.74659 R14 2.78437 -0.00174 0.00000 -0.04808 -0.04705 2.73732 R15 2.03856 -0.00011 0.00000 0.00244 0.00225 2.04081 R16 2.96888 -0.00126 0.00000 -0.01333 -0.01347 2.95541 R17 2.98672 0.00339 0.00000 0.13361 0.13425 3.12097 R18 4.00964 0.00093 0.00000 0.01216 0.01138 4.02102 R19 2.02704 -0.00011 0.00000 0.00081 0.00081 2.02785 R20 4.84388 0.00011 0.00000 -0.03156 -0.03181 4.81207 R21 4.89568 -0.00112 0.00000 -0.06293 -0.06328 4.83240 R22 2.04501 0.00081 0.00000 0.00316 0.00316 2.04817 R23 2.04502 0.00018 0.00000 0.00042 0.00042 2.04544 R24 2.95753 0.00069 0.00000 -0.00046 -0.00086 2.95667 R25 2.04231 0.00057 0.00000 0.00271 0.00271 2.04502 R26 2.04867 -0.00048 0.00000 -0.00244 -0.00244 2.04623 R27 3.44858 -0.00453 0.00000 0.04051 0.04120 3.48978 R28 2.78047 -0.00014 0.00000 -0.03234 -0.03402 2.74645 R29 2.05388 0.00227 0.00000 0.00580 0.00710 2.06098 A1 2.06620 0.00017 0.00000 0.00699 0.00718 2.07338 A2 2.40166 -0.00146 0.00000 -0.01715 -0.01702 2.38464 A3 1.81317 0.00130 0.00000 0.01148 0.01097 1.82415 A4 2.17507 0.00038 0.00000 -0.00286 -0.00217 2.17290 A5 2.24425 0.00095 0.00000 0.00362 0.00431 2.24856 A6 1.86386 -0.00133 0.00000 -0.00076 -0.00214 1.86172 A7 1.94679 -0.00010 0.00000 0.00023 -0.00052 1.94627 A8 1.98776 -0.00028 0.00000 0.00362 0.00257 1.99033 A9 2.13149 0.00060 0.00000 -0.01175 -0.01221 2.11928 A10 2.11305 -0.00018 0.00000 -0.01228 -0.01298 2.10006 A11 1.95102 0.00080 0.00000 0.00359 0.00340 1.95442 A12 1.90503 -0.00234 0.00000 0.02575 0.02523 1.93026 A13 1.69694 0.00108 0.00000 -0.01695 -0.01608 1.68086 A14 0.68203 0.00318 0.00000 -0.02281 -0.02173 0.66030 A15 1.95914 0.00054 0.00000 0.00534 0.00521 1.96435 A16 1.98865 -0.00097 0.00000 -0.00736 -0.00766 1.98099 A17 1.94614 0.00084 0.00000 -0.01128 -0.01145 1.93469 A18 2.33409 0.00042 0.00000 0.03205 0.03176 2.36586 A19 1.97105 0.00071 0.00000 0.02451 0.02357 1.99462 A20 1.84039 0.00017 0.00000 0.03192 0.03165 1.87204 A21 1.93244 -0.00111 0.00000 -0.04126 -0.04085 1.89159 A22 2.40535 -0.00030 0.00000 -0.02085 -0.02198 2.38337 A23 1.97328 -0.00029 0.00000 0.00431 0.00352 1.97680 A24 1.95340 0.00009 0.00000 -0.00764 -0.00743 1.94597 A25 1.78155 0.00035 0.00000 -0.01455 -0.01444 1.76712 A26 1.42053 -0.00018 0.00000 -0.01064 -0.00962 1.41091 A27 2.00711 0.00088 0.00000 0.00596 0.00602 2.01313 A28 2.12777 -0.00093 0.00000 -0.01515 -0.01655 2.11122 A29 2.14307 -0.00003 0.00000 0.00144 -0.00005 2.14303 A30 1.87155 0.00088 0.00000 0.00905 0.00893 1.88049 A31 1.91712 -0.00008 0.00000 -0.01083 -0.01061 1.90651 A32 1.92916 -0.00139 0.00000 0.00269 0.00253 1.93170 A33 1.88324 -0.00041 0.00000 -0.00466 -0.00466 1.87858 A34 1.93181 -0.00004 0.00000 -0.00008 0.00014 1.93195 A35 1.92955 0.00104 0.00000 0.00365 0.00347 1.93302 A36 1.92294 0.00173 0.00000 0.00862 0.00837 1.93131 A37 1.90132 -0.00112 0.00000 -0.01522 -0.01501 1.88631 A38 1.91411 -0.00015 0.00000 0.00886 0.00864 1.92275 A39 1.92984 -0.00043 0.00000 -0.01083 -0.01080 1.91904 A40 1.91294 -0.00052 0.00000 0.00776 0.00770 1.92064 A41 1.88219 0.00046 0.00000 0.00063 0.00068 1.88286 A42 2.35673 -0.00048 0.00000 -0.03317 -0.03603 2.32070 A43 1.69929 -0.00179 0.00000 -0.08655 -0.08681 1.61248 A44 1.94036 0.00185 0.00000 0.01554 0.01510 1.95546 A45 1.26215 0.00144 0.00000 -0.01353 -0.01419 1.24796 A46 1.97440 -0.00135 0.00000 0.00501 0.00489 1.97929 A47 3.63966 0.00006 0.00000 -0.07101 -0.07171 3.56794 A48 1.69906 -0.00024 0.00000 0.00569 0.00389 1.70295 A49 0.81471 0.00020 0.00000 -0.00416 -0.00400 0.81071 A50 0.98384 -0.00024 0.00000 0.00613 0.00603 0.98987 A51 2.12869 0.00024 0.00000 -0.00523 -0.00523 2.12345 A52 1.77978 -0.00166 0.00000 0.00746 0.00701 1.78679 A53 1.87410 0.00163 0.00000 0.03237 0.03137 1.90547 A54 1.90600 0.00139 0.00000 -0.00055 -0.00094 1.90506 A55 1.81264 -0.00241 0.00000 -0.07254 -0.07152 1.74111 A56 3.65388 -0.00003 0.00000 0.03982 0.03837 3.69226 A57 4.21202 -0.00111 0.00000 -0.07231 -0.07257 4.13945 A58 0.80844 0.00157 0.00000 0.06241 0.06250 0.87094 A59 1.04078 0.00156 0.00000 0.06846 0.06863 1.10941 D1 3.00124 0.00016 0.00000 0.03180 0.03266 3.03390 D2 -0.08202 0.00015 0.00000 0.01485 0.01501 -0.06701 D3 -0.27846 -0.00035 0.00000 -0.08328 -0.08141 -0.35987 D4 -1.54031 -0.00069 0.00000 0.01730 0.01581 -1.52450 D5 3.04382 -0.00045 0.00000 0.01161 0.01191 3.05573 D6 2.78700 -0.00021 0.00000 -0.05941 -0.05720 2.72980 D7 1.52514 -0.00055 0.00000 0.04117 0.04002 1.56517 D8 -0.17391 -0.00031 0.00000 0.03548 0.03613 -0.13779 D9 -2.85251 -0.00020 0.00000 -0.06027 -0.05997 -2.91249 D10 0.29136 -0.00025 0.00000 -0.06127 -0.06128 0.23008 D11 0.64444 0.00014 0.00000 0.07514 0.07577 0.72021 D12 2.77233 0.00072 0.00000 0.07752 0.07721 2.84954 D13 -1.43969 0.00183 0.00000 0.14983 0.14979 -1.28991 D14 -2.49955 0.00018 0.00000 0.07618 0.07714 -2.42241 D15 -0.37166 0.00076 0.00000 0.07856 0.07858 -0.29308 D16 1.69950 0.00187 0.00000 0.15087 0.15116 1.85066 D17 3.07721 0.00019 0.00000 -0.01121 -0.01145 3.06576 D18 0.89936 0.00064 0.00000 -0.03932 -0.03972 0.85963 D19 -1.12171 -0.00005 0.00000 -0.02725 -0.02737 -1.14909 D20 -1.49455 -0.00088 0.00000 -0.07817 -0.07917 -1.57373 D21 0.27004 -0.00023 0.00000 0.05574 0.05580 0.32584 D22 -1.90781 0.00022 0.00000 0.02763 0.02753 -1.88028 D23 2.35431 -0.00046 0.00000 0.03970 0.03987 2.39418 D24 1.98147 -0.00130 0.00000 -0.01122 -0.01193 1.96954 D25 0.12761 -0.00141 0.00000 -0.00586 -0.00614 0.12147 D26 -3.12092 -0.00226 0.00000 -0.08461 -0.08424 3.07803 D27 2.93869 -0.00083 0.00000 -0.07195 -0.07246 2.86623 D28 -0.30983 -0.00168 0.00000 -0.15070 -0.15056 -0.46039 D29 -0.88237 -0.00061 0.00000 0.05778 0.05769 -0.82468 D30 -3.00219 -0.00045 0.00000 0.07551 0.07538 -2.92681 D31 1.22471 -0.00026 0.00000 0.07855 0.07843 1.30315 D32 -3.05547 -0.00030 0.00000 0.03047 0.03021 -3.02526 D33 1.10789 -0.00013 0.00000 0.04820 0.04790 1.15580 D34 -0.94839 0.00006 0.00000 0.05124 0.05096 -0.89743 D35 0.97219 -0.00014 0.00000 0.04565 0.04595 1.01814 D36 -1.14763 0.00002 0.00000 0.06338 0.06364 -1.08399 D37 3.07927 0.00022 0.00000 0.06642 0.06670 -3.13722 D38 -0.24735 0.00137 0.00000 0.02881 0.02890 -0.21845 D39 -2.36717 0.00153 0.00000 0.04654 0.04659 -2.32058 D40 1.85973 0.00172 0.00000 0.04957 0.04965 1.90938 D41 -1.70721 -0.00096 0.00000 0.10268 0.10056 -1.60664 D42 -0.26564 -0.00189 0.00000 -0.02511 -0.02449 -0.29012 D43 1.25115 -0.00062 0.00000 0.00714 0.00697 1.25812 D44 0.34793 0.00021 0.00000 0.09442 0.09273 0.44067 D45 1.78950 -0.00072 0.00000 -0.03336 -0.03232 1.75719 D46 -2.97689 0.00055 0.00000 -0.00112 -0.00086 -2.97775 D47 2.58779 0.00087 0.00000 0.08565 0.08363 2.67142 D48 -2.25383 -0.00006 0.00000 -0.04214 -0.04142 -2.29524 D49 -0.73704 0.00121 0.00000 -0.00989 -0.00996 -0.74700 D50 2.71568 -0.00131 0.00000 -0.05559 -0.05612 2.65956 D51 1.62064 -0.00050 0.00000 -0.01644 -0.01544 1.60520 D52 3.02904 -0.00057 0.00000 -0.01609 -0.01669 3.01235 D53 -0.00457 0.00036 0.00000 0.06456 0.06410 0.05954 D54 -1.09118 -0.00037 0.00000 0.02664 0.02702 -1.06416 D55 2.15840 0.00055 0.00000 0.10729 0.10781 2.26621 D56 0.82290 -0.00035 0.00000 0.00817 0.00786 0.83076 D57 -2.21071 0.00057 0.00000 0.08882 0.08866 -2.12206 D58 0.55331 -0.00055 0.00000 0.03885 0.03905 0.59236 D59 -2.48030 0.00037 0.00000 0.11950 0.11984 -2.36045 D60 3.12425 -0.00033 0.00000 0.00538 0.00502 3.12928 D61 -1.11680 -0.00035 0.00000 -0.00082 -0.00118 -1.11799 D62 1.01702 -0.00001 0.00000 -0.00170 -0.00225 1.01477 D63 -0.99737 0.00050 0.00000 0.06097 0.06065 -0.93672 D64 1.04475 0.00048 0.00000 0.05477 0.05445 1.09920 D65 -3.10461 0.00082 0.00000 0.05389 0.05338 -3.05123 D66 1.10398 0.00068 0.00000 0.04497 0.04467 1.14865 D67 -3.13708 0.00066 0.00000 0.03877 0.03847 -3.09861 D68 -1.00325 0.00100 0.00000 0.03789 0.03739 -0.96586 D69 0.72677 0.00001 0.00000 0.02722 0.02789 0.75466 D70 2.76890 -0.00001 0.00000 0.02101 0.02168 2.79058 D71 -1.38046 0.00032 0.00000 0.02013 0.02061 -1.35985 D72 1.39584 -0.00041 0.00000 -0.01740 -0.01866 1.37718 D73 -0.67143 0.00046 0.00000 -0.02341 -0.02370 -0.69513 D74 -2.77375 -0.00016 0.00000 -0.04074 -0.04058 -2.81432 D75 -0.82008 -0.00055 0.00000 -0.01150 -0.01280 -0.83288 D76 -2.88735 0.00032 0.00000 -0.01751 -0.01784 -2.90519 D77 1.29352 -0.00030 0.00000 -0.03484 -0.03471 1.25880 D78 -2.93525 -0.00046 0.00000 -0.00410 -0.00490 -2.94015 D79 1.28067 0.00041 0.00000 -0.01012 -0.00993 1.27073 D80 -0.82165 -0.00021 0.00000 -0.02745 -0.02681 -0.84846 D81 0.52462 -0.00019 0.00000 -0.06546 -0.06496 0.45966 D82 2.33168 -0.00016 0.00000 -0.03177 -0.03116 2.30052 D83 -0.04832 0.00076 0.00000 -0.02640 -0.02664 -0.07497 D84 2.05443 0.00022 0.00000 -0.04680 -0.04690 2.00753 D85 -2.15611 0.00019 0.00000 -0.04781 -0.04792 -2.20403 D86 -2.11926 0.00057 0.00000 -0.03930 -0.03948 -2.15874 D87 -0.01651 0.00003 0.00000 -0.05970 -0.05973 -0.07624 D88 2.05614 0.00000 0.00000 -0.06071 -0.06076 1.99538 D89 2.07820 0.00043 0.00000 -0.03580 -0.03600 2.04220 D90 -2.10224 -0.00011 0.00000 -0.05619 -0.05625 -2.15849 D91 -0.02959 -0.00014 0.00000 -0.05721 -0.05728 -0.08687 D92 2.35683 -0.00013 0.00000 -0.00541 -0.00309 2.35374 D93 1.89319 -0.00043 0.00000 -0.01426 -0.01197 1.88122 D94 0.33385 0.00016 0.00000 -0.06858 -0.06919 0.26466 D95 2.60822 0.00019 0.00000 -0.07046 -0.07157 2.53665 D96 -2.66920 0.00007 0.00000 0.00877 0.00974 -2.65946 D97 -0.39484 0.00010 0.00000 0.00690 0.00736 -0.38747 D98 2.40339 0.00062 0.00000 -0.05235 -0.05491 2.34849 D99 2.19949 0.00025 0.00000 -0.05536 -0.05765 2.14183 D100 2.64459 0.00088 0.00000 0.01873 0.01888 2.66347 D101 2.40928 0.00078 0.00000 0.01133 0.01112 2.42040 D102 -1.64622 0.00163 0.00000 0.00495 0.00526 -1.64096 D103 -1.96421 0.00151 0.00000 0.00790 0.00834 -1.95587 D104 -1.89056 0.00147 0.00000 0.00401 0.00416 -1.88640 D105 -2.20855 0.00136 0.00000 0.00696 0.00724 -2.20131 D106 2.27646 -0.00025 0.00000 -0.03225 -0.03213 2.24434 D107 1.82618 0.00029 0.00000 -0.01328 -0.01464 1.81154 Item Value Threshold Converged? Maximum Force 0.011248 0.000450 NO RMS Force 0.001283 0.000300 NO Maximum Displacement 0.204803 0.001800 NO RMS Displacement 0.041854 0.001200 NO Predicted change in Energy=-2.472704D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.518723 0.994563 -1.469742 2 8 0 0.483048 5.480131 -0.998419 3 6 0 0.911330 4.379492 -0.769496 4 6 0 0.820284 2.051865 -1.000616 5 8 0 0.139295 3.214341 -1.214215 6 6 0 4.068413 3.882592 -1.275891 7 6 0 3.452798 4.387674 0.049370 8 6 0 3.489109 1.748648 -0.310322 9 6 0 4.139364 2.481308 -1.377381 10 1 0 4.721551 4.503627 -1.863689 11 1 0 4.493781 2.009929 -2.273884 12 1 0 3.443636 0.681243 -0.468030 13 1 0 3.483013 5.464267 0.124521 14 6 0 4.199303 2.145991 1.025207 15 1 0 3.710208 1.611285 1.831184 16 1 0 5.230246 1.817876 0.992173 17 6 0 4.116391 3.691173 1.256553 18 1 0 3.520402 3.901604 2.134972 19 1 0 5.107181 4.095306 1.422403 20 6 0 2.061872 3.837667 -0.192960 21 1 0 2.971218 3.860179 -1.800112 22 6 0 1.985224 2.390818 -0.078911 23 1 0 1.773478 2.010058 0.920914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.510404 0.000000 3 C 3.478826 1.203012 0.000000 4 C 1.195369 3.444814 2.340844 0.000000 5 O 2.266424 2.301855 1.466762 1.364083 0.000000 6 C 4.580239 3.934967 3.235818 3.738674 3.986017 7 C 4.736000 3.333278 2.670143 3.672683 3.735326 8 C 3.276597 4.840852 3.711755 2.773278 3.766502 9 C 3.915096 4.743965 3.793788 3.367887 4.069953 10 H 5.489307 4.434767 3.966163 4.687848 4.804284 11 H 4.180753 5.454823 4.551040 3.888130 4.640588 12 H 3.107525 5.663543 4.492271 3.007363 4.229900 13 H 5.595261 3.203285 2.930794 4.472197 4.246744 14 C 4.593171 5.387217 4.361221 3.940886 4.758156 15 H 4.632713 5.778338 4.718074 4.069995 4.959402 16 H 5.379341 6.317472 5.321502 4.844969 5.721542 17 C 5.258099 4.635349 3.853709 4.318155 4.706311 18 H 5.518598 4.640626 3.933391 4.532558 4.808458 19 H 6.247644 5.400067 4.742399 5.331431 5.692780 20 C 3.477746 2.416431 1.396321 2.320115 2.264464 21 H 3.786242 3.075377 2.361142 2.921593 2.963135 22 C 2.456534 3.556106 2.363256 1.523651 2.318310 23 H 2.884593 4.170187 3.035622 2.145368 2.946121 6 7 8 9 10 6 C 0.000000 7 C 1.546094 0.000000 8 C 2.412807 2.663674 0.000000 9 C 1.406746 2.478149 1.448530 0.000000 10 H 1.076001 2.298471 3.394373 2.159910 0.000000 11 H 2.164207 3.483507 2.221083 1.073092 2.537453 12 H 3.360301 3.742381 1.079950 2.133351 4.265154 13 H 2.192155 1.079636 3.740983 3.403609 2.531755 14 C 2.885822 2.556300 1.563936 2.426615 3.765224 15 H 3.865367 3.308997 2.157268 3.352015 4.800056 16 H 3.279790 3.263749 2.175510 2.691645 3.953223 17 C 2.540122 1.543620 2.573322 2.898605 3.280580 18 H 3.454659 2.142562 3.258169 3.838878 4.218350 19 H 2.899151 2.169719 3.335761 3.373493 3.333741 20 C 2.280562 1.515225 2.532741 2.749279 3.210721 21 H 1.216202 1.982612 2.635573 1.855951 1.865941 22 C 2.828044 2.481465 1.651546 2.516850 3.890614 23 H 3.687691 3.038547 2.127832 3.331915 4.760571 11 12 13 14 15 11 H 0.000000 12 H 2.475746 0.000000 13 H 4.325095 4.819749 0.000000 14 C 3.315001 2.224023 3.512159 0.000000 15 H 4.198153 2.494479 4.220164 1.083846 0.000000 16 H 3.353564 2.572178 4.135433 1.082402 1.748466 17 C 3.928484 3.533619 2.196936 1.564602 2.195704 18 H 4.895295 4.141526 2.546611 2.185100 2.318162 19 H 4.288075 4.242281 2.489272 2.186741 2.879062 20 C 3.685790 3.456580 2.183178 2.985684 3.430881 21 H 2.442557 3.478973 2.557195 3.525487 4.334736 22 C 3.354973 2.280576 3.425033 2.486194 2.689183 23 H 4.196044 2.546437 3.935520 2.431868 2.176817 16 17 18 19 20 16 H 0.000000 17 C 2.195406 0.000000 18 H 2.927708 1.082176 0.000000 19 H 2.320976 1.082818 1.750184 0.000000 20 C 3.939884 2.518650 2.747848 3.456832 0.000000 21 H 4.131714 3.268514 3.973437 3.873270 1.846714 22 C 3.464917 2.831300 3.088774 3.860809 1.453360 23 H 3.462839 2.903109 2.846687 3.964004 2.159639 21 22 23 21 H 0.000000 22 C 2.468550 0.000000 23 H 3.501644 1.090626 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.906879 2.304603 0.092844 2 8 0 -2.138680 -2.198824 -0.002859 3 6 0 -1.569179 -1.149317 -0.149290 4 6 0 -1.546275 1.191415 -0.151458 5 8 0 -2.350967 0.090942 -0.105063 6 6 0 1.235558 -0.753993 1.415219 7 6 0 1.088107 -1.363022 0.001802 8 6 0 1.209701 1.294272 0.140235 9 6 0 1.379861 0.645304 1.424029 10 1 0 1.586543 -1.341582 2.245475 11 1 0 1.432334 1.189119 2.347629 12 1 0 1.198492 2.373193 0.186008 13 1 0 1.055224 -2.441837 0.028062 14 6 0 2.310521 0.728004 -0.815501 15 1 0 2.182396 1.199517 -1.782962 16 1 0 3.286574 1.008240 -0.440823 17 6 0 2.189173 -0.827071 -0.937970 18 1 0 1.926356 -1.098243 -1.952118 19 1 0 3.138400 -1.292928 -0.704644 20 6 0 -0.249232 -0.725272 -0.315544 21 1 0 0.029682 -0.625382 1.507251 22 6 0 -0.162780 0.704121 -0.563767 23 1 0 0.023492 0.989482 -1.599787 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2817942 0.8354032 0.6264270 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 823.8617819488 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.80D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\final project\Dielsalder_react_prod_ENDO_Qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999935 -0.009314 0.006537 -0.000730 Ang= -1.31 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.538247584 A.U. after 16 cycles NFock= 16 Conv=0.89D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000813941 -0.000467211 0.001223324 2 8 -0.000369849 -0.000439985 0.000007150 3 6 -0.003556932 0.002079952 -0.002196674 4 6 0.000380499 0.001974969 -0.001201930 5 8 0.000369867 -0.001746753 -0.001655642 6 6 0.000849070 0.000960745 0.000367043 7 6 -0.001183617 -0.000878693 -0.000453313 8 6 -0.000655384 0.001409065 -0.001278676 9 6 0.002221704 -0.002211590 -0.000229538 10 1 0.000196595 0.000404388 -0.000082078 11 1 -0.001465955 0.000243086 -0.000900901 12 1 -0.001314338 0.001639275 0.001036109 13 1 0.000393080 -0.000697834 -0.000350164 14 6 -0.001061755 0.000836908 0.000320500 15 1 -0.000088261 0.000183131 -0.000300520 16 1 0.000038067 0.000126547 0.000132722 17 6 -0.000584943 0.000138432 0.000371899 18 1 0.000450026 0.000159970 0.000083248 19 1 0.000349759 -0.000186603 -0.000318310 20 6 0.003599643 -0.001012122 0.007749818 21 1 0.000479498 0.000035780 -0.001969519 22 6 0.001740549 -0.002010542 0.002245378 23 1 0.000026616 -0.000540917 -0.002599927 ------------------------------------------------------------------- Cartesian Forces: Max 0.007749818 RMS 0.001541252 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004835651 RMS 0.000541995 Search for a saddle point. Step number 128 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 111 112 113 114 115 118 119 122 123 124 125 127 128 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01593 0.00207 0.00428 0.00827 0.01057 Eigenvalues --- 0.01554 0.01743 0.01855 0.02052 0.02593 Eigenvalues --- 0.02841 0.02938 0.03153 0.03366 0.03769 Eigenvalues --- 0.03982 0.04204 0.04311 0.04372 0.04452 Eigenvalues --- 0.05191 0.05464 0.06095 0.06238 0.06803 Eigenvalues --- 0.07187 0.07760 0.08061 0.08495 0.10989 Eigenvalues --- 0.11097 0.11882 0.12172 0.12795 0.13558 Eigenvalues --- 0.15877 0.16459 0.18419 0.19723 0.20897 Eigenvalues --- 0.23544 0.23751 0.24174 0.25815 0.26074 Eigenvalues --- 0.27512 0.28161 0.28317 0.29552 0.29641 Eigenvalues --- 0.30040 0.30308 0.30735 0.31263 0.35076 Eigenvalues --- 0.35339 0.35682 0.35913 0.36430 0.45728 Eigenvalues --- 0.57638 0.85743 0.874421000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R27 D21 D22 D23 D28 1 0.46941 0.24578 0.22909 0.22758 -0.21213 D27 D41 D38 D20 D44 1 -0.20890 0.18481 -0.17246 -0.16287 0.15401 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00087 0.00536 0.00116 -0.01593 2 R2 0.00056 0.00531 0.00005 0.00207 3 R3 -0.02382 0.03909 0.00204 0.00428 4 R4 0.01005 -0.02172 0.00062 0.00827 5 R5 -0.01587 -0.02294 -0.00006 0.01057 6 R6 0.00245 0.01248 -0.00026 0.01554 7 R7 -0.00779 -0.01561 0.00036 0.01743 8 R8 -0.02332 0.05903 0.00019 0.01855 9 R9 0.00068 0.00705 0.00035 0.02052 10 R10 -0.00716 0.00510 0.00023 0.02593 11 R11 0.00326 -0.01035 0.00052 0.02841 12 R12 -0.02797 -0.01882 -0.00076 0.02938 13 R13 -0.24008 0.02673 -0.00033 0.03153 14 R14 -0.00947 -0.03612 0.00010 0.03366 15 R15 0.01176 0.00324 0.00008 0.03769 16 R16 -0.04010 0.01611 0.00009 0.03982 17 R17 -0.22076 0.00944 -0.00044 0.04204 18 R18 -0.17184 0.02380 0.00101 0.04311 19 R19 0.00080 0.00369 -0.00025 0.04372 20 R20 -0.27201 0.01263 0.00021 0.04452 21 R21 -0.22836 -0.11871 0.00031 0.05191 22 R22 0.00140 -0.00056 0.00041 0.05464 23 R23 0.00147 -0.00092 -0.00048 0.06095 24 R24 -0.05333 0.00733 -0.00082 0.06238 25 R25 0.00147 -0.00187 0.00136 0.06803 26 R26 0.00145 0.00109 -0.00173 0.07187 27 R27 -0.04778 0.46941 0.00036 0.07760 28 R28 0.07720 -0.01025 0.00011 0.08061 29 R29 -0.04384 0.00519 -0.00014 0.08495 30 A1 -0.01323 -0.01812 -0.00077 0.10989 31 A2 -0.01210 0.01772 -0.00047 0.11097 32 A3 0.02468 0.00127 0.00016 0.11882 33 A4 -0.01162 0.01983 0.00007 0.12172 34 A5 -0.00577 -0.01637 0.00082 0.12795 35 A6 0.01737 -0.00343 0.00090 0.13558 36 A7 0.00066 -0.00523 -0.00161 0.15877 37 A8 -0.02048 -0.03114 0.00101 0.16459 38 A9 0.02199 -0.01148 0.00000 0.18419 39 A10 -0.00001 -0.04895 -0.00061 0.19723 40 A11 -0.01944 -0.03298 0.00026 0.20897 41 A12 0.00048 0.04430 -0.00065 0.23544 42 A13 0.12116 0.02343 -0.00150 0.23751 43 A14 0.09889 -0.11940 0.00010 0.24174 44 A15 -0.02727 0.00561 -0.00172 0.25815 45 A16 0.05227 -0.01677 0.00217 0.26074 46 A17 -0.10961 -0.02040 -0.00015 0.27512 47 A18 0.04860 0.05335 0.00048 0.28161 48 A19 -0.01935 0.00098 0.00031 0.28317 49 A20 0.04895 0.00423 -0.00249 0.29552 50 A21 0.13450 -0.01446 0.00023 0.29641 51 A22 0.14424 -0.00846 0.00067 0.30040 52 A23 -0.03904 0.00125 -0.00279 0.30308 53 A24 -0.04521 0.00803 -0.00002 0.30735 54 A25 -0.07616 -0.00104 0.00106 0.31263 55 A26 -0.09408 0.01480 0.00150 0.35076 56 A27 -0.01970 0.01141 0.00115 0.35339 57 A28 0.00911 -0.01088 0.00042 0.35682 58 A29 0.01393 -0.00109 -0.00130 0.35913 59 A30 0.02098 -0.02408 0.00189 0.36430 60 A31 0.00123 0.00757 0.00080 0.45728 61 A32 -0.03627 0.00569 -0.00005 0.57638 62 A33 -0.00617 -0.00038 0.00037 0.85743 63 A34 0.00339 -0.00698 0.00030 0.87442 64 A35 0.01776 0.01707 0.000001000.00000 65 A36 0.01082 -0.01371 0.000001000.00000 66 A37 -0.01217 -0.01529 0.000001000.00000 67 A38 0.00544 0.02710 0.000001000.00000 68 A39 -0.00201 -0.01431 0.000001000.00000 69 A40 -0.00447 0.01125 0.000001000.00000 70 A41 0.00203 0.00489 0.000001000.00000 71 A42 0.03025 -0.05599 0.000001000.00000 72 A43 -0.07391 -0.07980 0.000001000.00000 73 A44 -0.03121 0.00815 0.000001000.00000 74 A45 -0.07672 -0.11381 0.000001000.00000 75 A46 -0.03777 0.00176 0.000001000.00000 76 A47 -0.10511 -0.07165 0.000001000.00000 77 A48 -0.00306 -0.00043 0.000001000.00000 78 A49 0.03013 -0.05447 0.000001000.00000 79 A50 0.06105 -0.01346 0.000001000.00000 80 A51 -0.10395 -0.03156 0.000001000.00000 81 A52 -0.01381 0.01264 0.000001000.00000 82 A53 0.05252 0.01507 0.000001000.00000 83 A54 -0.00220 0.01571 0.000001000.00000 84 A55 0.02976 0.00781 0.000001000.00000 85 A56 0.03870 0.02770 0.000001000.00000 86 A57 -0.06722 0.01367 0.000001000.00000 87 A58 -0.03933 -0.00503 0.000001000.00000 88 A59 -0.00324 0.00514 0.000001000.00000 89 D1 -0.00318 -0.07356 0.000001000.00000 90 D2 0.00983 -0.09163 0.000001000.00000 91 D3 -0.18998 -0.13360 0.000001000.00000 92 D4 0.00270 0.08668 0.000001000.00000 93 D5 0.00576 0.08711 0.000001000.00000 94 D6 -0.20630 -0.11202 0.000001000.00000 95 D7 -0.01362 0.10826 0.000001000.00000 96 D8 -0.01056 0.10869 0.000001000.00000 97 D9 -0.01654 0.06385 0.000001000.00000 98 D10 0.00159 0.03771 0.000001000.00000 99 D11 0.09490 -0.01421 0.000001000.00000 100 D12 0.01305 -0.00257 0.000001000.00000 101 D13 0.08028 -0.01624 0.000001000.00000 102 D14 0.07571 0.01348 0.000001000.00000 103 D15 -0.00614 0.02512 0.000001000.00000 104 D16 0.06109 0.01144 0.000001000.00000 105 D17 -0.02641 -0.00387 0.000001000.00000 106 D18 0.02412 -0.02056 0.000001000.00000 107 D19 0.08899 -0.02207 0.000001000.00000 108 D20 0.02530 -0.16287 0.000001000.00000 109 D21 -0.02955 0.24578 0.000001000.00000 110 D22 0.02098 0.22909 0.000001000.00000 111 D23 0.08585 0.22758 0.000001000.00000 112 D24 0.02216 0.08678 0.000001000.00000 113 D25 -0.03739 0.02834 0.000001000.00000 114 D26 -0.01669 0.02510 0.000001000.00000 115 D27 -0.02866 -0.20890 0.000001000.00000 116 D28 -0.00796 -0.21213 0.000001000.00000 117 D29 -0.03139 0.01163 0.000001000.00000 118 D30 -0.02776 0.04702 0.000001000.00000 119 D31 -0.02613 0.03488 0.000001000.00000 120 D32 0.01496 0.01621 0.000001000.00000 121 D33 0.01859 0.05160 0.000001000.00000 122 D34 0.02022 0.03946 0.000001000.00000 123 D35 0.05736 0.05130 0.000001000.00000 124 D36 0.06099 0.08669 0.000001000.00000 125 D37 0.06262 0.07456 0.000001000.00000 126 D38 0.09220 -0.17246 0.000001000.00000 127 D39 0.09583 -0.13707 0.000001000.00000 128 D40 0.09746 -0.14921 0.000001000.00000 129 D41 0.13553 0.18481 0.000001000.00000 130 D42 -0.07269 -0.02041 0.000001000.00000 131 D43 -0.06127 -0.03757 0.000001000.00000 132 D44 0.19772 0.15401 0.000001000.00000 133 D45 -0.01051 -0.05121 0.000001000.00000 134 D46 0.00091 -0.06838 0.000001000.00000 135 D47 0.11064 0.13065 0.000001000.00000 136 D48 -0.09759 -0.07457 0.000001000.00000 137 D49 -0.08617 -0.09173 0.000001000.00000 138 D50 -0.05376 -0.11485 0.000001000.00000 139 D51 -0.14312 0.11130 0.000001000.00000 140 D52 0.02186 -0.01125 0.000001000.00000 141 D53 0.00141 -0.00684 0.000001000.00000 142 D54 -0.00459 -0.00557 0.000001000.00000 143 D55 -0.02504 -0.00115 0.000001000.00000 144 D56 -0.01018 -0.01118 0.000001000.00000 145 D57 -0.03063 -0.00677 0.000001000.00000 146 D58 -0.03530 0.01795 0.000001000.00000 147 D59 -0.05575 0.02236 0.000001000.00000 148 D60 0.00165 -0.01754 0.000001000.00000 149 D61 0.00655 -0.02723 0.000001000.00000 150 D62 0.00601 0.00287 0.000001000.00000 151 D63 -0.01356 -0.01210 0.000001000.00000 152 D64 -0.00866 -0.02179 0.000001000.00000 153 D65 -0.00920 0.00831 0.000001000.00000 154 D66 -0.13177 -0.00262 0.000001000.00000 155 D67 -0.12687 -0.01230 0.000001000.00000 156 D68 -0.12741 0.01780 0.000001000.00000 157 D69 -0.12797 -0.01318 0.000001000.00000 158 D70 -0.12307 -0.02286 0.000001000.00000 159 D71 -0.12361 0.00723 0.000001000.00000 160 D72 -0.05704 -0.04450 0.000001000.00000 161 D73 0.04037 -0.05288 0.000001000.00000 162 D74 -0.02216 -0.03605 0.000001000.00000 163 D75 -0.09942 -0.04078 0.000001000.00000 164 D76 -0.00200 -0.04915 0.000001000.00000 165 D77 -0.06454 -0.03232 0.000001000.00000 166 D78 0.01125 -0.04538 0.000001000.00000 167 D79 0.10867 -0.05376 0.000001000.00000 168 D80 0.04614 -0.03693 0.000001000.00000 169 D81 0.02095 -0.05461 0.000001000.00000 170 D82 0.01156 -0.03395 0.000001000.00000 171 D83 0.02123 -0.01518 0.000001000.00000 172 D84 0.01166 -0.05185 0.000001000.00000 173 D85 0.01018 -0.04773 0.000001000.00000 174 D86 0.01627 0.01573 0.000001000.00000 175 D87 0.00670 -0.02094 0.000001000.00000 176 D88 0.00521 -0.01683 0.000001000.00000 177 D89 0.01031 0.00969 0.000001000.00000 178 D90 0.00074 -0.02698 0.000001000.00000 179 D91 -0.00074 -0.02286 0.000001000.00000 180 D92 0.08579 0.00454 0.000001000.00000 181 D93 0.09452 -0.02248 0.000001000.00000 182 D94 0.00626 -0.08586 0.000001000.00000 183 D95 -0.12934 -0.10676 0.000001000.00000 184 D96 0.15030 0.09934 0.000001000.00000 185 D97 0.01470 0.07844 0.000001000.00000 186 D98 -0.13884 -0.09429 0.000001000.00000 187 D99 -0.14856 -0.08164 0.000001000.00000 188 D100 0.08918 -0.00758 0.000001000.00000 189 D101 0.10831 -0.01790 0.000001000.00000 190 D102 -0.00460 -0.05044 0.000001000.00000 191 D103 -0.01455 -0.03539 0.000001000.00000 192 D104 0.01418 -0.05782 0.000001000.00000 193 D105 0.00422 -0.04277 0.000001000.00000 194 D106 -0.07814 -0.02488 0.000001000.00000 195 D107 -0.10627 -0.01694 0.000001000.00000 RFO step: Lambda0=8.404358943D-05 Lambda=-1.14315762D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02253390 RMS(Int)= 0.00062939 Iteration 2 RMS(Cart)= 0.00062885 RMS(Int)= 0.00019656 Iteration 3 RMS(Cart)= 0.00000067 RMS(Int)= 0.00019656 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25892 0.00014 0.00000 0.00000 0.00000 2.25892 R2 2.27336 -0.00027 0.00000 -0.00362 -0.00362 2.26975 R3 2.77178 0.00085 0.00000 -0.00960 -0.00960 2.76218 R4 2.63867 0.00484 0.00000 0.02811 0.02831 2.66698 R5 2.57774 -0.00088 0.00000 -0.00522 -0.00542 2.57232 R6 2.87928 0.00033 0.00000 0.00309 0.00297 2.88225 R7 2.92169 0.00029 0.00000 0.00353 0.00353 2.92522 R8 2.65836 0.00077 0.00000 -0.00654 -0.00643 2.65193 R9 2.03335 0.00040 0.00000 0.00007 0.00007 2.03342 R10 2.04022 -0.00052 0.00000 -0.00174 -0.00182 2.03839 R11 2.91702 -0.00040 0.00000 -0.00499 -0.00502 2.91200 R12 2.86336 -0.00037 0.00000 0.00467 0.00494 2.86830 R13 3.74659 0.00050 0.00000 -0.00830 -0.00829 3.73830 R14 2.73732 0.00031 0.00000 0.00405 0.00413 2.74145 R15 2.04081 -0.00102 0.00000 -0.00458 -0.00449 2.03632 R16 2.95541 0.00006 0.00000 -0.00413 -0.00426 2.95115 R17 3.12097 -0.00087 0.00000 -0.01050 -0.01053 3.11044 R18 4.02102 -0.00031 0.00000 -0.01446 -0.01443 4.00659 R19 2.02785 0.00016 0.00000 -0.00041 -0.00041 2.02744 R20 4.81207 -0.00126 0.00000 -0.07148 -0.07163 4.74044 R21 4.83240 -0.00013 0.00000 0.00334 0.00341 4.83581 R22 2.04817 -0.00027 0.00000 -0.00100 -0.00100 2.04717 R23 2.04544 -0.00001 0.00000 -0.00004 -0.00004 2.04541 R24 2.95667 -0.00060 0.00000 -0.00338 -0.00360 2.95307 R25 2.04502 -0.00015 0.00000 -0.00047 -0.00047 2.04455 R26 2.04623 0.00020 0.00000 0.00061 0.00061 2.04684 R27 3.48978 0.00153 0.00000 -0.07645 -0.07651 3.41327 R28 2.74645 -0.00047 0.00000 -0.00088 -0.00077 2.74569 R29 2.06098 -0.00166 0.00000 -0.00824 -0.00807 2.05291 A1 2.07338 -0.00021 0.00000 0.00173 0.00180 2.07517 A2 2.38464 0.00087 0.00000 -0.00311 -0.00306 2.38158 A3 1.82415 -0.00067 0.00000 0.00129 0.00117 1.82532 A4 2.17290 -0.00038 0.00000 -0.00332 -0.00309 2.16981 A5 2.24856 -0.00067 0.00000 -0.00692 -0.00669 2.24188 A6 1.86172 0.00105 0.00000 0.01022 0.00946 1.87119 A7 1.94627 0.00011 0.00000 0.00690 0.00614 1.95241 A8 1.99033 0.00006 0.00000 0.00820 0.00808 1.99841 A9 2.11928 -0.00020 0.00000 -0.00555 -0.00616 2.11312 A10 2.10006 0.00024 0.00000 0.01502 0.01465 2.11472 A11 1.95442 -0.00043 0.00000 -0.00464 -0.00474 1.94968 A12 1.93026 0.00024 0.00000 0.00083 0.00079 1.93105 A13 1.68086 0.00042 0.00000 -0.00165 -0.00134 1.67952 A14 0.66030 -0.00005 0.00000 0.02002 0.02034 0.68064 A15 1.96435 0.00000 0.00000 0.00029 0.00023 1.96458 A16 1.98099 0.00030 0.00000 0.00218 0.00208 1.98307 A17 1.93469 -0.00048 0.00000 0.00272 0.00275 1.93744 A18 2.36586 0.00011 0.00000 -0.00174 -0.00208 2.36377 A19 1.99462 -0.00026 0.00000 0.00711 0.00704 2.00166 A20 1.87204 0.00012 0.00000 0.01598 0.01598 1.88802 A21 1.89159 0.00089 0.00000 0.00247 0.00247 1.89406 A22 2.38337 0.00045 0.00000 0.01040 0.01002 2.39339 A23 1.97680 0.00031 0.00000 -0.00381 -0.00404 1.97276 A24 1.94597 -0.00038 0.00000 -0.02114 -0.02109 1.92488 A25 1.76712 -0.00067 0.00000 -0.00036 -0.00049 1.76663 A26 1.41091 -0.00024 0.00000 0.00665 0.00653 1.41745 A27 2.01313 -0.00070 0.00000 -0.01365 -0.01367 1.99945 A28 2.11122 0.00017 0.00000 0.00143 0.00097 2.11219 A29 2.14303 0.00044 0.00000 0.00429 0.00375 2.14677 A30 1.88049 -0.00010 0.00000 0.00279 0.00281 1.88329 A31 1.90651 -0.00013 0.00000 -0.00220 -0.00216 1.90435 A32 1.93170 0.00043 0.00000 0.00265 0.00253 1.93423 A33 1.87858 0.00012 0.00000 0.00002 0.00000 1.87859 A34 1.93195 -0.00013 0.00000 0.00075 0.00082 1.93276 A35 1.93302 -0.00020 0.00000 -0.00394 -0.00395 1.92907 A36 1.93131 -0.00037 0.00000 -0.00557 -0.00561 1.92571 A37 1.88631 0.00013 0.00000 0.00588 0.00590 1.89221 A38 1.92275 0.00018 0.00000 -0.00332 -0.00334 1.91941 A39 1.91904 0.00013 0.00000 0.00489 0.00498 1.92401 A40 1.92064 0.00001 0.00000 -0.00147 -0.00156 1.91908 A41 1.88286 -0.00007 0.00000 -0.00011 -0.00010 1.88276 A42 2.32070 0.00030 0.00000 -0.00875 -0.00913 2.31157 A43 1.61248 -0.00010 0.00000 -0.04668 -0.04661 1.56588 A44 1.95546 -0.00073 0.00000 -0.00572 -0.00631 1.94914 A45 1.24796 -0.00015 0.00000 0.01668 0.01662 1.26458 A46 1.97929 0.00031 0.00000 0.00173 0.00123 1.98051 A47 3.56794 -0.00083 0.00000 -0.05240 -0.05292 3.51502 A48 1.70295 -0.00013 0.00000 -0.04154 -0.04140 1.66155 A49 0.81071 -0.00033 0.00000 0.00992 0.00993 0.82064 A50 0.98987 -0.00016 0.00000 0.00551 0.00540 0.99526 A51 2.12345 -0.00033 0.00000 -0.00487 -0.00496 2.11850 A52 1.78679 0.00032 0.00000 0.00595 0.00572 1.79251 A53 1.90547 -0.00061 0.00000 -0.00962 -0.00953 1.89594 A54 1.90506 -0.00016 0.00000 -0.00341 -0.00320 1.90185 A55 1.74111 0.00096 0.00000 -0.00005 -0.00009 1.74102 A56 3.69226 -0.00029 0.00000 -0.00367 -0.00381 3.68845 A57 4.13945 0.00041 0.00000 -0.01404 -0.01391 4.12554 A58 0.87094 -0.00043 0.00000 0.00029 0.00028 0.87121 A59 1.10941 -0.00046 0.00000 0.01095 0.01102 1.12042 D1 3.03390 0.00020 0.00000 0.04558 0.04572 3.07962 D2 -0.06701 0.00048 0.00000 0.04748 0.04751 -0.01950 D3 -0.35987 -0.00036 0.00000 -0.06565 -0.06540 -0.42527 D4 -1.52450 0.00006 0.00000 -0.04581 -0.04581 -1.57031 D5 3.05573 0.00019 0.00000 -0.00427 -0.00441 3.05132 D6 2.72980 -0.00077 0.00000 -0.06786 -0.06746 2.66234 D7 1.56517 -0.00035 0.00000 -0.04802 -0.04787 1.51730 D8 -0.13779 -0.00022 0.00000 -0.00648 -0.00647 -0.14425 D9 -2.91249 -0.00100 0.00000 -0.09027 -0.09049 -3.00297 D10 0.23008 -0.00043 0.00000 -0.06622 -0.06643 0.16365 D11 0.72021 0.00082 0.00000 0.08509 0.08506 0.80527 D12 2.84954 0.00067 0.00000 0.08253 0.08251 2.93205 D13 -1.28991 0.00026 0.00000 0.09657 0.09642 -1.19349 D14 -2.42241 0.00021 0.00000 0.05965 0.05969 -2.36272 D15 -0.29308 0.00006 0.00000 0.05709 0.05714 -0.23594 D16 1.85066 -0.00035 0.00000 0.07113 0.07104 1.92170 D17 3.06576 0.00012 0.00000 0.00301 0.00291 3.06867 D18 0.85963 0.00026 0.00000 0.00552 0.00560 0.86523 D19 -1.14909 0.00052 0.00000 0.00302 0.00294 -1.14615 D20 -1.57373 0.00039 0.00000 0.02861 0.02825 -1.54547 D21 0.32584 -0.00021 0.00000 -0.04665 -0.04651 0.27933 D22 -1.88028 -0.00007 0.00000 -0.04414 -0.04382 -1.92410 D23 2.39418 0.00019 0.00000 -0.04664 -0.04648 2.34770 D24 1.96954 0.00006 0.00000 -0.02105 -0.02117 1.94838 D25 0.12147 0.00000 0.00000 -0.00525 -0.00527 0.11620 D26 3.07803 -0.00049 0.00000 -0.05070 -0.05071 3.02732 D27 2.86623 0.00021 0.00000 0.03864 0.03895 2.90519 D28 -0.46039 -0.00028 0.00000 -0.00682 -0.00649 -0.46689 D29 -0.82468 -0.00029 0.00000 -0.01228 -0.01238 -0.83706 D30 -2.92681 -0.00032 0.00000 -0.01864 -0.01881 -2.94563 D31 1.30315 -0.00040 0.00000 -0.02009 -0.02026 1.28288 D32 -3.02526 0.00009 0.00000 -0.00701 -0.00690 -3.03216 D33 1.15580 0.00007 0.00000 -0.01336 -0.01333 1.14247 D34 -0.89743 -0.00002 0.00000 -0.01481 -0.01478 -0.91221 D35 1.01814 0.00008 0.00000 -0.01246 -0.01220 1.00594 D36 -1.08399 0.00006 0.00000 -0.01881 -0.01863 -1.10262 D37 -3.13722 -0.00003 0.00000 -0.02026 -0.02008 3.12589 D38 -0.21845 -0.00016 0.00000 0.02305 0.02317 -0.19528 D39 -2.32058 -0.00018 0.00000 0.01670 0.01673 -2.30384 D40 1.90938 -0.00027 0.00000 0.01525 0.01529 1.92467 D41 -1.60664 0.00049 0.00000 0.05178 0.05160 -1.55504 D42 -0.29012 0.00000 0.00000 0.00499 0.00525 -0.28488 D43 1.25812 -0.00019 0.00000 -0.01113 -0.01114 1.24698 D44 0.44067 0.00033 0.00000 0.04633 0.04617 0.48683 D45 1.75719 -0.00016 0.00000 -0.00046 -0.00019 1.75699 D46 -2.97775 -0.00036 0.00000 -0.01658 -0.01658 -2.99434 D47 2.67142 0.00017 0.00000 0.05082 0.05053 2.72195 D48 -2.29524 -0.00032 0.00000 0.00402 0.00418 -2.29107 D49 -0.74700 -0.00051 0.00000 -0.01209 -0.01222 -0.75921 D50 2.65956 0.00000 0.00000 0.02213 0.02202 2.68158 D51 1.60520 -0.00029 0.00000 -0.02166 -0.02141 1.58380 D52 3.01235 -0.00012 0.00000 -0.00327 -0.00339 3.00896 D53 0.05954 0.00042 0.00000 0.04350 0.04345 0.10299 D54 -1.06416 0.00019 0.00000 0.00948 0.00938 -1.05478 D55 2.26621 0.00073 0.00000 0.05624 0.05622 2.32243 D56 0.83076 -0.00013 0.00000 0.01742 0.01731 0.84807 D57 -2.12206 0.00041 0.00000 0.06418 0.06414 -2.05791 D58 0.59236 0.00014 0.00000 0.04106 0.04130 0.63366 D59 -2.36045 0.00068 0.00000 0.08782 0.08814 -2.27232 D60 3.12928 0.00031 0.00000 -0.00854 -0.00854 3.12074 D61 -1.11799 0.00033 0.00000 -0.00816 -0.00814 -1.12612 D62 1.01477 0.00027 0.00000 -0.01283 -0.01287 1.00190 D63 -0.93672 0.00028 0.00000 0.01035 0.01029 -0.92643 D64 1.09920 0.00030 0.00000 0.01073 0.01069 1.10989 D65 -3.05123 0.00025 0.00000 0.00606 0.00595 -3.04528 D66 1.14865 -0.00043 0.00000 -0.01674 -0.01677 1.13188 D67 -3.09861 -0.00041 0.00000 -0.01635 -0.01637 -3.11498 D68 -0.96586 -0.00047 0.00000 -0.02103 -0.02111 -0.98696 D69 0.75466 -0.00011 0.00000 -0.02278 -0.02277 0.73189 D70 2.79058 -0.00009 0.00000 -0.02239 -0.02237 2.76821 D71 -1.35985 -0.00015 0.00000 -0.02707 -0.02710 -1.38696 D72 1.37718 -0.00005 0.00000 -0.02141 -0.02146 1.35572 D73 -0.69513 -0.00011 0.00000 -0.02303 -0.02290 -0.71803 D74 -2.81432 -0.00024 0.00000 -0.03663 -0.03655 -2.85087 D75 -0.83288 -0.00010 0.00000 -0.01744 -0.01753 -0.85041 D76 -2.90519 -0.00016 0.00000 -0.01906 -0.01896 -2.92415 D77 1.25880 -0.00030 0.00000 -0.03266 -0.03261 1.22619 D78 -2.94015 0.00011 0.00000 -0.00293 -0.00300 -2.94315 D79 1.27073 0.00004 0.00000 -0.00455 -0.00444 1.26629 D80 -0.84846 -0.00009 0.00000 -0.01815 -0.01809 -0.86655 D81 0.45966 -0.00027 0.00000 -0.04838 -0.04867 0.41098 D82 2.30052 -0.00028 0.00000 -0.01676 -0.01673 2.28379 D83 -0.07497 0.00015 0.00000 0.02210 0.02208 -0.05289 D84 2.00753 0.00017 0.00000 0.02901 0.02903 2.03656 D85 -2.20403 0.00017 0.00000 0.03098 0.03100 -2.17303 D86 -2.15874 0.00009 0.00000 0.01642 0.01639 -2.14235 D87 -0.07624 0.00010 0.00000 0.02333 0.02334 -0.05290 D88 1.99538 0.00010 0.00000 0.02530 0.02531 2.02069 D89 2.04220 0.00015 0.00000 0.01845 0.01840 2.06060 D90 -2.15849 0.00016 0.00000 0.02536 0.02535 -2.13314 D91 -0.08687 0.00016 0.00000 0.02733 0.02732 -0.05955 D92 2.35374 0.00041 0.00000 0.00599 0.00563 2.35937 D93 1.88122 0.00052 0.00000 0.00906 0.00869 1.88991 D94 0.26466 -0.00014 0.00000 -0.03151 -0.03138 0.23329 D95 2.53665 -0.00042 0.00000 -0.03556 -0.03557 2.50108 D96 -2.65946 0.00027 0.00000 0.01871 0.01885 -2.64061 D97 -0.38747 -0.00002 0.00000 0.01466 0.01466 -0.37282 D98 2.34849 -0.00051 0.00000 -0.03279 -0.03336 2.31512 D99 2.14183 -0.00040 0.00000 -0.03281 -0.03322 2.10861 D100 2.66347 -0.00005 0.00000 0.01927 0.01944 2.68291 D101 2.42040 0.00007 0.00000 0.02108 0.02133 2.44173 D102 -1.64096 -0.00006 0.00000 0.03146 0.03117 -1.60978 D103 -1.95587 -0.00008 0.00000 0.02211 0.02211 -1.93376 D104 -1.88640 0.00001 0.00000 0.03296 0.03274 -1.85366 D105 -2.20131 -0.00001 0.00000 0.02361 0.02367 -2.17764 D106 2.24434 -0.00013 0.00000 -0.01051 -0.01049 2.23385 D107 1.81154 -0.00015 0.00000 -0.01280 -0.01250 1.79904 Item Value Threshold Converged? Maximum Force 0.004836 0.000450 NO RMS Force 0.000542 0.000300 NO Maximum Displacement 0.141342 0.001800 NO RMS Displacement 0.022502 0.001200 NO Predicted change in Energy=-6.154241D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.506366 0.979538 -1.431425 2 8 0 0.493143 5.475531 -1.027819 3 6 0 0.921319 4.377492 -0.796268 4 6 0 0.835871 2.050122 -1.014076 5 8 0 0.186118 3.214223 -1.289010 6 6 0 4.067816 3.885583 -1.265328 7 6 0 3.459410 4.386994 0.066816 8 6 0 3.494259 1.759332 -0.308026 9 6 0 4.138916 2.489028 -1.383449 10 1 0 4.682626 4.527711 -1.871579 11 1 0 4.444849 2.026727 -2.302003 12 1 0 3.434367 0.694148 -0.459567 13 1 0 3.492511 5.462623 0.140696 14 6 0 4.195189 2.147292 1.032511 15 1 0 3.696838 1.616511 1.834690 16 1 0 5.223356 1.810120 1.005324 17 6 0 4.130746 3.691010 1.266598 18 1 0 3.554641 3.911017 2.155568 19 1 0 5.129249 4.084910 1.411600 20 6 0 2.065162 3.836350 -0.171313 21 1 0 2.925808 3.844793 -1.759289 22 6 0 1.990850 2.388358 -0.077101 23 1 0 1.770456 1.982224 0.906080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.514091 0.000000 3 C 3.481623 1.201099 0.000000 4 C 1.195368 3.442539 2.339101 0.000000 5 O 2.262003 2.296954 1.461680 1.361212 0.000000 6 C 4.599631 3.919520 3.219075 3.725253 3.939399 7 C 4.751415 3.343932 2.680842 3.675902 3.732037 8 C 3.285971 4.830624 3.703129 2.765879 3.744707 9 C 3.933991 4.726239 3.776773 3.352489 4.019881 10 H 5.497673 4.377449 3.914881 4.655242 4.720511 11 H 4.167272 5.397571 4.495397 3.831974 4.535757 12 H 3.098249 5.642280 4.471667 2.983006 4.194028 13 H 5.611299 3.218976 2.943882 4.476203 4.246363 14 C 4.587161 5.387697 4.363079 3.934841 4.753993 15 H 4.610028 5.774916 4.716828 4.060618 4.963400 16 H 5.373789 6.320113 5.323971 4.835866 5.710450 17 C 5.269491 4.656288 3.876480 4.330149 4.724251 18 H 5.545454 4.685555 3.983130 4.571791 4.868016 19 H 6.252773 5.420154 4.760984 5.334544 5.699643 20 C 3.489856 2.427295 1.411305 2.326373 2.273124 21 H 3.764422 3.018644 2.286735 2.853773 2.850383 22 C 2.454111 3.560565 2.370180 1.525222 2.325475 23 H 2.840287 4.192217 3.058813 2.136599 2.974284 6 7 8 9 10 6 C 0.000000 7 C 1.547960 0.000000 8 C 2.401320 2.654492 0.000000 9 C 1.403343 2.483399 1.450715 0.000000 10 H 1.076039 2.296396 3.394236 2.165668 0.000000 11 H 2.161525 3.486151 2.225099 1.072874 2.548867 12 H 3.351979 3.730257 1.077575 2.138116 4.271783 13 H 2.189734 1.078671 3.730377 3.403399 2.517873 14 C 2.884085 2.547588 1.561683 2.440658 3.786519 15 H 3.859589 3.295046 2.157005 3.363501 4.814903 16 H 3.286135 3.260764 2.171922 2.709827 3.994279 17 C 2.540172 1.540962 2.572147 2.909911 3.294359 18 H 3.459267 2.144413 3.271496 3.858506 4.227360 19 H 2.886575 2.165193 3.322442 3.367476 3.342875 20 C 2.282524 1.517841 2.524878 2.754089 3.196874 21 H 1.244928 1.978225 2.603545 1.857683 1.888226 22 C 2.822650 2.484336 1.645976 2.516121 3.878484 23 H 3.689939 3.056116 2.120195 3.332926 4.761893 11 12 13 14 15 11 H 0.000000 12 H 2.488254 0.000000 13 H 4.321933 4.806459 0.000000 14 C 3.346019 2.217380 3.504356 0.000000 15 H 4.223745 2.486616 4.207605 1.083316 0.000000 16 H 3.404615 2.567446 4.133302 1.082382 1.748024 17 C 3.950116 3.527857 2.193994 1.562695 2.194208 18 H 4.920666 4.147486 2.543826 2.186844 2.321193 19 H 4.300624 4.227429 2.488413 2.184156 2.885099 20 C 3.671169 3.439657 2.186193 2.973067 3.407947 21 H 2.430512 3.445935 2.558998 3.505280 4.298420 22 C 3.332128 2.258399 3.428341 2.479609 2.676021 23 H 4.176859 2.508531 3.957835 2.433632 2.169565 16 17 18 19 20 16 H 0.000000 17 C 2.190847 0.000000 18 H 2.919151 1.081927 0.000000 19 H 2.312701 1.083139 1.750176 0.000000 20 C 3.932464 2.520982 2.763783 3.457749 0.000000 21 H 4.130582 3.260601 3.965592 3.868766 1.806225 22 C 3.457614 2.842812 3.122297 3.865755 1.452955 23 H 3.458611 2.936135 2.909429 3.994788 2.164581 21 22 23 21 H 0.000000 22 C 2.413525 0.000000 23 H 3.450825 1.086353 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.927166 2.299644 0.049434 2 8 0 -2.126424 -2.209323 -0.031391 3 6 0 -1.562852 -1.156510 -0.160269 4 6 0 -1.548587 1.182494 -0.144361 5 8 0 -2.338526 0.077716 -0.052913 6 6 0 1.222051 -0.765953 1.406327 7 6 0 1.106854 -1.356290 -0.020001 8 6 0 1.197712 1.290116 0.166034 9 6 0 1.348756 0.630992 1.449511 10 1 0 1.523305 -1.378388 2.238209 11 1 0 1.331465 1.159108 2.383242 12 1 0 1.166012 2.366171 0.213672 13 1 0 1.084548 -2.434624 -0.004901 14 6 0 2.308966 0.753381 -0.790986 15 1 0 2.179067 1.232370 -1.753935 16 1 0 3.278160 1.045329 -0.407607 17 6 0 2.219855 -0.800619 -0.929408 18 1 0 1.993665 -1.072933 -1.951783 19 1 0 3.170046 -1.250110 -0.668095 20 6 0 -0.232914 -0.724848 -0.351883 21 1 0 -0.015044 -0.630324 1.438661 22 6 0 -0.159745 0.710871 -0.562680 23 1 0 0.025125 1.037290 -1.582207 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2823756 0.8365094 0.6268547 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.2462123768 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.81D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\final project\Dielsalder_react_prod_ENDO_Qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 -0.004071 0.003688 -0.003322 Ang= -0.74 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.538766316 A.U. after 15 cycles NFock= 15 Conv=0.57D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000144021 0.000071941 -0.000178002 2 8 0.000053872 -0.000038590 0.000176888 3 6 0.000910579 -0.000536839 0.000115148 4 6 0.000260289 -0.000861387 0.000675024 5 8 -0.000239357 0.000864330 0.000027607 6 6 -0.000176151 -0.000566084 -0.000179577 7 6 -0.000338080 -0.000097993 0.000054274 8 6 0.000660909 0.000212685 -0.000065139 9 6 -0.000491626 0.000846446 0.000231891 10 1 -0.000351559 -0.000068866 -0.000100009 11 1 0.000141968 -0.000028851 0.000124971 12 1 -0.000016521 -0.000245098 0.000026444 13 1 -0.000020754 -0.000029079 -0.000092343 14 6 0.000310907 -0.000210051 -0.000090693 15 1 -0.000169585 0.000035629 -0.000011257 16 1 -0.000042369 -0.000108042 0.000149827 17 6 0.000203444 -0.000011164 0.000020561 18 1 0.000096530 0.000033713 0.000079068 19 1 -0.000009844 -0.000031665 -0.000177384 20 6 -0.000518572 0.000576546 -0.001638146 21 1 0.000293331 0.000106906 0.001204222 22 6 -0.000534585 0.000172919 -0.000435977 23 1 -0.000166847 -0.000087408 0.000082604 ------------------------------------------------------------------- Cartesian Forces: Max 0.001638146 RMS 0.000403532 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001052566 RMS 0.000155513 Search for a saddle point. Step number 129 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 106 108 109 110 111 112 114 115 117 118 119 121 122 123 124 125 128 129 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01687 0.00212 0.00373 0.00780 0.00880 Eigenvalues --- 0.01532 0.01706 0.01812 0.01998 0.02611 Eigenvalues --- 0.02750 0.02875 0.03175 0.03358 0.03701 Eigenvalues --- 0.03981 0.04218 0.04334 0.04393 0.04457 Eigenvalues --- 0.05193 0.05468 0.06034 0.06167 0.06702 Eigenvalues --- 0.06984 0.07764 0.08059 0.08501 0.11006 Eigenvalues --- 0.11282 0.11789 0.12173 0.12700 0.13456 Eigenvalues --- 0.15898 0.16437 0.18504 0.19590 0.20921 Eigenvalues --- 0.23566 0.23820 0.24114 0.25893 0.26129 Eigenvalues --- 0.27630 0.28197 0.28299 0.29583 0.29643 Eigenvalues --- 0.30049 0.30364 0.30736 0.31276 0.35101 Eigenvalues --- 0.35346 0.35686 0.35941 0.36532 0.45766 Eigenvalues --- 0.57723 0.85753 0.874481000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R27 D21 D28 D23 D22 1 0.48017 0.24343 -0.23126 0.22033 0.21727 D27 D20 D41 D38 D44 1 -0.21588 -0.17459 0.17167 -0.17017 0.14657 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00098 0.00453 -0.00031 -0.01687 2 R2 0.00072 0.00790 0.00029 0.00212 3 R3 -0.02406 0.03366 0.00013 0.00373 4 R4 0.01048 -0.04045 -0.00001 0.00780 5 R5 -0.01752 -0.01724 0.00002 0.00880 6 R6 0.00252 0.01099 0.00007 0.01532 7 R7 -0.00864 -0.01789 -0.00008 0.01706 8 R8 -0.02308 0.06714 0.00005 0.01812 9 R9 0.00077 0.00708 0.00006 0.01998 10 R10 -0.00795 0.00417 -0.00016 0.02611 11 R11 0.00394 -0.00888 0.00016 0.02750 12 R12 -0.02627 -0.01340 -0.00009 0.02875 13 R13 -0.24326 0.03718 0.00010 0.03175 14 R14 -0.00811 -0.04824 0.00003 0.03358 15 R15 0.01157 0.01046 0.00000 0.03701 16 R16 -0.04086 0.01017 -0.00003 0.03981 17 R17 -0.21914 0.07058 0.00009 0.04218 18 R18 -0.17512 0.02455 -0.00023 0.04334 19 R19 0.00091 0.00357 -0.00025 0.04393 20 R20 -0.27685 0.03510 -0.00017 0.04457 21 R21 -0.23290 -0.10566 0.00015 0.05193 22 R22 0.00160 -0.00033 -0.00028 0.05468 23 R23 0.00166 -0.00067 -0.00004 0.06034 24 R24 -0.05420 0.00626 0.00020 0.06167 25 R25 0.00167 -0.00134 -0.00032 0.06702 26 R26 0.00163 0.00018 0.00026 0.06984 27 R27 -0.05110 0.48017 -0.00015 0.07764 28 R28 0.07845 -0.01830 -0.00005 0.08059 29 R29 -0.04179 0.01209 0.00010 0.08501 30 A1 -0.01389 -0.01521 -0.00059 0.11006 31 A2 -0.01261 0.01137 0.00002 0.11282 32 A3 0.02584 0.00506 -0.00021 0.11789 33 A4 -0.01301 0.01720 0.00000 0.12173 34 A5 -0.00588 -0.01119 0.00017 0.12700 35 A6 0.01846 -0.00525 -0.00023 0.13456 36 A7 -0.00034 -0.00633 0.00061 0.15898 37 A8 -0.02121 -0.02837 -0.00032 0.16437 38 A9 0.02094 -0.00751 0.00002 0.18504 39 A10 0.00131 -0.04643 0.00008 0.19590 40 A11 -0.02016 -0.02305 -0.00048 0.20921 41 A12 -0.00007 0.04443 -0.00004 0.23566 42 A13 0.12223 0.01527 0.00002 0.23820 43 A14 0.10183 -0.12717 0.00013 0.24114 44 A15 -0.02620 0.00717 0.00058 0.25893 45 A16 0.05288 -0.02044 -0.00091 0.26129 46 A17 -0.11067 -0.02114 -0.00005 0.27630 47 A18 0.04728 0.05448 -0.00022 0.28197 48 A19 -0.01828 0.00001 -0.00001 0.28299 49 A20 0.04757 0.01479 0.00050 0.29583 50 A21 0.13475 -0.02818 0.00001 0.29643 51 A22 0.14650 -0.01848 -0.00003 0.30049 52 A23 -0.04119 0.00181 0.00031 0.30364 53 A24 -0.04448 0.01969 0.00002 0.30736 54 A25 -0.07673 -0.01078 -0.00008 0.31276 55 A26 -0.09466 0.00027 -0.00003 0.35101 56 A27 -0.01838 0.01580 -0.00014 0.35346 57 A28 0.00858 -0.01452 -0.00019 0.35686 58 A29 0.01448 -0.00456 0.00013 0.35941 59 A30 0.02043 -0.01889 -0.00066 0.36532 60 A31 0.00165 0.00240 -0.00069 0.45766 61 A32 -0.03619 0.00571 -0.00029 0.57723 62 A33 -0.00611 -0.00187 -0.00022 0.85753 63 A34 0.00409 -0.00441 -0.00019 0.87448 64 A35 0.01705 0.01612 0.000001000.00000 65 A36 0.01145 -0.00456 0.000001000.00000 66 A37 -0.01194 -0.01759 0.000001000.00000 67 A38 0.00486 0.02445 0.000001000.00000 68 A39 -0.00204 -0.01852 0.000001000.00000 69 A40 -0.00472 0.01185 0.000001000.00000 70 A41 0.00210 0.00425 0.000001000.00000 71 A42 0.02524 -0.07115 0.000001000.00000 72 A43 -0.07295 -0.08002 0.000001000.00000 73 A44 -0.03255 0.01387 0.000001000.00000 74 A45 -0.07829 -0.11357 0.000001000.00000 75 A46 -0.03925 0.00475 0.000001000.00000 76 A47 -0.10550 -0.06615 0.000001000.00000 77 A48 0.00454 0.01255 0.000001000.00000 78 A49 0.03344 -0.05421 0.000001000.00000 79 A50 0.06461 -0.01488 0.000001000.00000 80 A51 -0.10058 -0.01737 0.000001000.00000 81 A52 -0.01384 0.01201 0.000001000.00000 82 A53 0.04913 0.02703 0.000001000.00000 83 A54 -0.00146 0.01183 0.000001000.00000 84 A55 0.02607 -0.02811 0.000001000.00000 85 A56 0.03529 0.03904 0.000001000.00000 86 A57 -0.06851 -0.01170 0.000001000.00000 87 A58 -0.03711 0.02542 0.000001000.00000 88 A59 0.00000 0.03242 0.000001000.00000 89 D1 -0.00280 -0.05695 0.000001000.00000 90 D2 0.01007 -0.08077 0.000001000.00000 91 D3 -0.18562 -0.11834 0.000001000.00000 92 D4 0.00949 0.09342 0.000001000.00000 93 D5 0.00494 0.08087 0.000001000.00000 94 D6 -0.20167 -0.08915 0.000001000.00000 95 D7 -0.00657 0.12261 0.000001000.00000 96 D8 -0.01111 0.11006 0.000001000.00000 97 D9 -0.01603 0.04974 0.000001000.00000 98 D10 0.00136 0.01977 0.000001000.00000 99 D11 0.09023 -0.00240 0.000001000.00000 100 D12 0.01159 0.01253 0.000001000.00000 101 D13 0.08010 0.02423 0.000001000.00000 102 D14 0.07178 0.02975 0.000001000.00000 103 D15 -0.00687 0.04469 0.000001000.00000 104 D16 0.06164 0.05639 0.000001000.00000 105 D17 -0.02622 -0.01128 0.000001000.00000 106 D18 0.02363 -0.03744 0.000001000.00000 107 D19 0.08924 -0.03438 0.000001000.00000 108 D20 0.02196 -0.17459 0.000001000.00000 109 D21 -0.02905 0.24343 0.000001000.00000 110 D22 0.02081 0.21727 0.000001000.00000 111 D23 0.08641 0.22033 0.000001000.00000 112 D24 0.01914 0.08012 0.000001000.00000 113 D25 -0.03684 0.03044 0.000001000.00000 114 D26 -0.01364 0.01506 0.000001000.00000 115 D27 -0.02966 -0.21588 0.000001000.00000 116 D28 -0.00646 -0.23126 0.000001000.00000 117 D29 -0.03116 0.02019 0.000001000.00000 118 D30 -0.02810 0.05679 0.000001000.00000 119 D31 -0.02640 0.04810 0.000001000.00000 120 D32 0.01561 0.01046 0.000001000.00000 121 D33 0.01867 0.04706 0.000001000.00000 122 D34 0.02037 0.03836 0.000001000.00000 123 D35 0.05807 0.05009 0.000001000.00000 124 D36 0.06113 0.08668 0.000001000.00000 125 D37 0.06283 0.07799 0.000001000.00000 126 D38 0.09730 -0.17017 0.000001000.00000 127 D39 0.10036 -0.13357 0.000001000.00000 128 D40 0.10207 -0.14226 0.000001000.00000 129 D41 0.13061 0.17167 0.000001000.00000 130 D42 -0.07609 -0.02354 0.000001000.00000 131 D43 -0.06131 -0.02926 0.000001000.00000 132 D44 0.19258 0.14657 0.000001000.00000 133 D45 -0.01412 -0.04864 0.000001000.00000 134 D46 0.00066 -0.05437 0.000001000.00000 135 D47 0.10580 0.12134 0.000001000.00000 136 D48 -0.10090 -0.07387 0.000001000.00000 137 D49 -0.08612 -0.07959 0.000001000.00000 138 D50 -0.05981 -0.11681 0.000001000.00000 139 D51 -0.15001 0.10674 0.000001000.00000 140 D52 0.02426 -0.01159 0.000001000.00000 141 D53 0.00154 0.00553 0.000001000.00000 142 D54 -0.00547 0.00305 0.000001000.00000 143 D55 -0.02819 0.02018 0.000001000.00000 144 D56 -0.00923 -0.01548 0.000001000.00000 145 D57 -0.03195 0.00164 0.000001000.00000 146 D58 -0.03067 0.01163 0.000001000.00000 147 D59 -0.05339 0.02875 0.000001000.00000 148 D60 0.00246 -0.02653 0.000001000.00000 149 D61 0.00734 -0.03785 0.000001000.00000 150 D62 0.00639 -0.01244 0.000001000.00000 151 D63 -0.01466 -0.01336 0.000001000.00000 152 D64 -0.00978 -0.02468 0.000001000.00000 153 D65 -0.01073 0.00073 0.000001000.00000 154 D66 -0.13049 0.00430 0.000001000.00000 155 D67 -0.12561 -0.00703 0.000001000.00000 156 D68 -0.12656 0.01838 0.000001000.00000 157 D69 -0.12889 -0.00887 0.000001000.00000 158 D70 -0.12401 -0.02020 0.000001000.00000 159 D71 -0.12496 0.00521 0.000001000.00000 160 D72 -0.05357 -0.03592 0.000001000.00000 161 D73 0.04002 -0.05031 0.000001000.00000 162 D74 -0.02341 -0.03268 0.000001000.00000 163 D75 -0.09489 -0.02959 0.000001000.00000 164 D76 -0.00131 -0.04398 0.000001000.00000 165 D77 -0.06473 -0.02635 0.000001000.00000 166 D78 0.01375 -0.03454 0.000001000.00000 167 D79 0.10733 -0.04894 0.000001000.00000 168 D80 0.04391 -0.03131 0.000001000.00000 169 D81 0.01501 -0.05216 0.000001000.00000 170 D82 0.00861 -0.03318 0.000001000.00000 171 D83 0.01980 -0.00745 0.000001000.00000 172 D84 0.01096 -0.04399 0.000001000.00000 173 D85 0.00936 -0.04284 0.000001000.00000 174 D86 0.01516 0.01538 0.000001000.00000 175 D87 0.00631 -0.02116 0.000001000.00000 176 D88 0.00471 -0.02001 0.000001000.00000 177 D89 0.00918 0.01017 0.000001000.00000 178 D90 0.00034 -0.02636 0.000001000.00000 179 D91 -0.00126 -0.02521 0.000001000.00000 180 D92 0.08626 -0.00491 0.000001000.00000 181 D93 0.09546 -0.03111 0.000001000.00000 182 D94 0.00717 -0.09680 0.000001000.00000 183 D95 -0.12389 -0.10322 0.000001000.00000 184 D96 0.14630 0.07857 0.000001000.00000 185 D97 0.01524 0.07214 0.000001000.00000 186 D98 -0.13637 -0.09146 0.000001000.00000 187 D99 -0.14596 -0.07954 0.000001000.00000 188 D100 0.09066 -0.01877 0.000001000.00000 189 D101 0.10982 -0.03152 0.000001000.00000 190 D102 -0.00155 -0.05459 0.000001000.00000 191 D103 -0.01123 -0.03795 0.000001000.00000 192 D104 0.01709 -0.06044 0.000001000.00000 193 D105 0.00741 -0.04380 0.000001000.00000 194 D106 -0.07837 -0.02293 0.000001000.00000 195 D107 -0.10498 -0.00683 0.000001000.00000 RFO step: Lambda0=5.666930046D-06 Lambda=-7.15822251D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00857404 RMS(Int)= 0.00006257 Iteration 2 RMS(Cart)= 0.00006975 RMS(Int)= 0.00001780 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001780 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25892 -0.00004 0.00000 -0.00055 -0.00055 2.25836 R2 2.26975 -0.00009 0.00000 0.00022 0.00022 2.26997 R3 2.76218 -0.00022 0.00000 -0.00293 -0.00292 2.75925 R4 2.66698 -0.00105 0.00000 -0.00222 -0.00222 2.66476 R5 2.57232 0.00063 0.00000 0.00340 0.00340 2.57572 R6 2.88225 -0.00035 0.00000 -0.00093 -0.00093 2.88133 R7 2.92522 -0.00009 0.00000 -0.00050 -0.00050 2.92472 R8 2.65193 -0.00062 0.00000 0.00088 0.00089 2.65282 R9 2.03342 -0.00019 0.00000 -0.00039 -0.00039 2.03303 R10 2.03839 0.00010 0.00000 -0.00025 -0.00024 2.03815 R11 2.91200 0.00012 0.00000 -0.00057 -0.00056 2.91143 R12 2.86830 -0.00004 0.00000 -0.00002 -0.00001 2.86830 R13 3.73830 -0.00049 0.00000 -0.00774 -0.00776 3.73055 R14 2.74145 -0.00021 0.00000 -0.00471 -0.00470 2.73675 R15 2.03632 0.00018 0.00000 0.00056 0.00056 2.03688 R16 2.95115 0.00004 0.00000 -0.00196 -0.00197 2.94919 R17 3.11044 0.00006 0.00000 0.01530 0.01529 3.12574 R18 4.00659 0.00010 0.00000 0.00397 0.00397 4.01056 R19 2.02744 -0.00005 0.00000 -0.00006 -0.00006 2.02738 R20 4.74044 0.00009 0.00000 -0.00405 -0.00406 4.73638 R21 4.83581 -0.00024 0.00000 -0.01039 -0.01039 4.82541 R22 2.04717 0.00005 0.00000 0.00011 0.00011 2.04728 R23 2.04541 -0.00001 0.00000 -0.00015 -0.00015 2.04525 R24 2.95307 0.00011 0.00000 0.00009 0.00008 2.95315 R25 2.04455 0.00002 0.00000 0.00005 0.00005 2.04459 R26 2.04684 -0.00004 0.00000 -0.00009 -0.00009 2.04675 R27 3.41327 -0.00061 0.00000 -0.00515 -0.00513 3.40814 R28 2.74569 0.00010 0.00000 -0.00339 -0.00340 2.74229 R29 2.05291 0.00013 0.00000 -0.00004 -0.00003 2.05288 A1 2.07517 0.00000 0.00000 0.00123 0.00123 2.07641 A2 2.38158 -0.00024 0.00000 -0.00262 -0.00262 2.37896 A3 1.82532 0.00025 0.00000 0.00152 0.00152 1.82684 A4 2.16981 0.00013 0.00000 -0.00058 -0.00058 2.16923 A5 2.24188 0.00015 0.00000 0.00161 0.00161 2.24349 A6 1.87119 -0.00028 0.00000 -0.00095 -0.00096 1.87022 A7 1.95241 -0.00014 0.00000 -0.00112 -0.00113 1.95129 A8 1.99841 0.00000 0.00000 -0.00079 -0.00082 1.99759 A9 2.11312 0.00003 0.00000 -0.00048 -0.00047 2.11266 A10 2.11472 -0.00004 0.00000 -0.00004 -0.00004 2.11468 A11 1.94968 0.00007 0.00000 -0.00021 -0.00021 1.94948 A12 1.93105 0.00008 0.00000 -0.00235 -0.00236 1.92869 A13 1.67952 -0.00029 0.00000 -0.00278 -0.00276 1.67675 A14 0.68064 -0.00025 0.00000 -0.00284 -0.00283 0.67781 A15 1.96458 -0.00005 0.00000 -0.00003 -0.00002 1.96456 A16 1.98307 -0.00002 0.00000 -0.00161 -0.00163 1.98144 A17 1.93744 0.00018 0.00000 0.00660 0.00658 1.94402 A18 2.36377 -0.00008 0.00000 0.00015 0.00011 2.36388 A19 2.00166 0.00016 0.00000 0.00229 0.00225 2.00391 A20 1.88802 0.00003 0.00000 0.00763 0.00761 1.89563 A21 1.89406 -0.00024 0.00000 -0.00503 -0.00502 1.88904 A22 2.39339 -0.00020 0.00000 -0.00332 -0.00334 2.39006 A23 1.97276 -0.00012 0.00000 0.00006 0.00006 1.97282 A24 1.92488 -0.00005 0.00000 -0.00244 -0.00244 1.92244 A25 1.76663 0.00021 0.00000 -0.00336 -0.00337 1.76327 A26 1.41745 0.00016 0.00000 -0.00203 -0.00202 1.41542 A27 1.99945 0.00022 0.00000 0.00118 0.00116 2.00061 A28 2.11219 -0.00005 0.00000 -0.00111 -0.00111 2.11107 A29 2.14677 -0.00016 0.00000 -0.00144 -0.00144 2.14533 A30 1.88329 -0.00001 0.00000 -0.00089 -0.00086 1.88244 A31 1.90435 0.00005 0.00000 0.00063 0.00066 1.90501 A32 1.93423 -0.00007 0.00000 0.00048 0.00037 1.93459 A33 1.87859 -0.00002 0.00000 -0.00037 -0.00038 1.87820 A34 1.93276 0.00003 0.00000 -0.00086 -0.00083 1.93194 A35 1.92907 0.00002 0.00000 0.00096 0.00099 1.93007 A36 1.92571 -0.00005 0.00000 0.00073 0.00064 1.92634 A37 1.89221 0.00004 0.00000 0.00350 0.00353 1.89574 A38 1.91941 -0.00003 0.00000 -0.00416 -0.00413 1.91529 A39 1.92401 0.00002 0.00000 0.00011 0.00014 1.92415 A40 1.91908 0.00002 0.00000 -0.00034 -0.00031 1.91877 A41 1.88276 0.00000 0.00000 0.00016 0.00014 1.88290 A42 2.31157 -0.00009 0.00000 -0.00604 -0.00605 2.30552 A43 1.56588 0.00008 0.00000 -0.00742 -0.00742 1.55845 A44 1.94914 0.00008 0.00000 0.00063 0.00062 1.94977 A45 1.26458 -0.00002 0.00000 -0.00169 -0.00171 1.26287 A46 1.98051 0.00003 0.00000 0.00250 0.00247 1.98298 A47 3.51502 0.00015 0.00000 -0.00679 -0.00680 3.50822 A48 1.66155 -0.00001 0.00000 -0.00317 -0.00318 1.65837 A49 0.82064 0.00012 0.00000 0.00164 0.00165 0.82229 A50 0.99526 0.00009 0.00000 0.00184 0.00184 0.99710 A51 2.11850 0.00003 0.00000 0.00160 0.00160 2.12010 A52 1.79251 0.00010 0.00000 0.00119 0.00120 1.79371 A53 1.89594 -0.00002 0.00000 0.00123 0.00123 1.89717 A54 1.90185 -0.00013 0.00000 -0.00190 -0.00192 1.89994 A55 1.74102 -0.00002 0.00000 -0.00586 -0.00585 1.73517 A56 3.68845 0.00008 0.00000 0.00242 0.00243 3.69088 A57 4.12554 -0.00010 0.00000 -0.00628 -0.00628 4.11926 A58 0.87121 0.00000 0.00000 0.00586 0.00586 0.87707 A59 1.12042 0.00002 0.00000 0.00698 0.00698 1.12741 D1 3.07962 0.00006 0.00000 0.00023 0.00025 3.07987 D2 -0.01950 -0.00006 0.00000 -0.00229 -0.00229 -0.02179 D3 -0.42527 0.00000 0.00000 -0.00911 -0.00908 -0.43435 D4 -1.57031 -0.00009 0.00000 -0.00178 -0.00179 -1.57210 D5 3.05132 -0.00007 0.00000 0.00140 0.00139 3.05272 D6 2.66234 0.00015 0.00000 -0.00572 -0.00568 2.65666 D7 1.51730 0.00007 0.00000 0.00161 0.00161 1.51891 D8 -0.14425 0.00008 0.00000 0.00479 0.00480 -0.13945 D9 -3.00297 0.00019 0.00000 0.00186 0.00186 -3.00112 D10 0.16365 0.00001 0.00000 -0.00111 -0.00111 0.16254 D11 0.80527 -0.00007 0.00000 0.00114 0.00114 0.80641 D12 2.93205 -0.00013 0.00000 0.00065 0.00065 2.93270 D13 -1.19349 -0.00004 0.00000 0.00693 0.00693 -1.18656 D14 -2.36272 0.00012 0.00000 0.00422 0.00424 -2.35849 D15 -0.23594 0.00006 0.00000 0.00373 0.00374 -0.23220 D16 1.92170 0.00015 0.00000 0.01002 0.01002 1.93172 D17 3.06867 -0.00009 0.00000 -0.00356 -0.00357 3.06510 D18 0.86523 -0.00014 0.00000 -0.00156 -0.00158 0.86366 D19 -1.14615 -0.00024 0.00000 -0.00688 -0.00689 -1.15303 D20 -1.54547 -0.00008 0.00000 -0.00750 -0.00751 -1.55298 D21 0.27933 -0.00004 0.00000 0.00035 0.00035 0.27968 D22 -1.92410 -0.00009 0.00000 0.00235 0.00234 -1.92176 D23 2.34770 -0.00019 0.00000 -0.00297 -0.00297 2.34473 D24 1.94838 -0.00004 0.00000 -0.00359 -0.00359 1.94479 D25 0.11620 0.00012 0.00000 0.00500 0.00499 0.12120 D26 3.02732 0.00015 0.00000 -0.00146 -0.00145 3.02586 D27 2.90519 0.00009 0.00000 0.00099 0.00097 2.90616 D28 -0.46689 0.00012 0.00000 -0.00547 -0.00547 -0.47236 D29 -0.83706 0.00014 0.00000 -0.01554 -0.01554 -0.85260 D30 -2.94563 0.00012 0.00000 -0.01833 -0.01832 -2.96395 D31 1.28288 0.00011 0.00000 -0.01821 -0.01821 1.26467 D32 -3.03216 0.00002 0.00000 -0.01340 -0.01340 -3.04556 D33 1.14247 0.00000 0.00000 -0.01619 -0.01619 1.12627 D34 -0.91221 -0.00001 0.00000 -0.01608 -0.01608 -0.92829 D35 1.00594 -0.00007 0.00000 -0.01672 -0.01672 0.98922 D36 -1.10262 -0.00009 0.00000 -0.01951 -0.01951 -1.12213 D37 3.12589 -0.00010 0.00000 -0.01939 -0.01940 3.10649 D38 -0.19528 -0.00011 0.00000 -0.02299 -0.02299 -0.21827 D39 -2.30384 -0.00012 0.00000 -0.02578 -0.02578 -2.32962 D40 1.92467 -0.00013 0.00000 -0.02566 -0.02567 1.89900 D41 -1.55504 0.00003 0.00000 0.00973 0.00969 -1.54535 D42 -0.28488 0.00018 0.00000 0.00060 0.00060 -0.28427 D43 1.24698 0.00011 0.00000 -0.00123 -0.00124 1.24573 D44 0.48683 -0.00005 0.00000 0.00741 0.00740 0.49423 D45 1.75699 0.00009 0.00000 -0.00171 -0.00169 1.75530 D46 -2.99434 0.00002 0.00000 -0.00354 -0.00354 -2.99788 D47 2.72195 0.00002 0.00000 0.01168 0.01167 2.73363 D48 -2.29107 0.00017 0.00000 0.00256 0.00258 -2.28849 D49 -0.75921 0.00010 0.00000 0.00073 0.00074 -0.75848 D50 2.68158 0.00014 0.00000 -0.00086 -0.00086 2.68072 D51 1.58380 0.00023 0.00000 0.01005 0.01005 1.59385 D52 3.00896 -0.00004 0.00000 -0.00576 -0.00577 3.00320 D53 0.10299 -0.00009 0.00000 0.00078 0.00076 0.10375 D54 -1.05478 -0.00006 0.00000 0.00235 0.00240 -1.05238 D55 2.32243 -0.00010 0.00000 0.00889 0.00893 2.33135 D56 0.84807 0.00009 0.00000 -0.00028 -0.00027 0.84779 D57 -2.05791 0.00004 0.00000 0.00626 0.00626 -2.05166 D58 0.63366 0.00014 0.00000 0.00628 0.00627 0.63993 D59 -2.27232 0.00009 0.00000 0.01282 0.01280 -2.25952 D60 3.12074 -0.00016 0.00000 -0.02145 -0.02146 3.09928 D61 -1.12612 -0.00017 0.00000 -0.02203 -0.02204 -1.14816 D62 1.00190 -0.00016 0.00000 -0.02011 -0.02012 0.98178 D63 -0.92643 -0.00002 0.00000 -0.01229 -0.01230 -0.93873 D64 1.10989 -0.00002 0.00000 -0.01288 -0.01287 1.09702 D65 -3.04528 -0.00001 0.00000 -0.01095 -0.01095 -3.05623 D66 1.13188 -0.00001 0.00000 -0.01711 -0.01711 1.11477 D67 -3.11498 -0.00001 0.00000 -0.01770 -0.01768 -3.13266 D68 -0.98696 0.00000 0.00000 -0.01577 -0.01576 -1.00272 D69 0.73189 0.00000 0.00000 -0.01824 -0.01824 0.71365 D70 2.76821 0.00000 0.00000 -0.01882 -0.01881 2.74940 D71 -1.38696 0.00001 0.00000 -0.01690 -0.01689 -1.40385 D72 1.35572 0.00002 0.00000 -0.00573 -0.00574 1.34998 D73 -0.71803 -0.00003 0.00000 -0.00686 -0.00686 -0.72489 D74 -2.85087 -0.00001 0.00000 -0.00794 -0.00794 -2.85881 D75 -0.85041 0.00001 0.00000 -0.00339 -0.00341 -0.85381 D76 -2.92415 -0.00004 0.00000 -0.00452 -0.00453 -2.92868 D77 1.22619 -0.00002 0.00000 -0.00560 -0.00561 1.22058 D78 -2.94315 0.00006 0.00000 -0.00057 -0.00059 -2.94374 D79 1.26629 0.00001 0.00000 -0.00170 -0.00172 1.26458 D80 -0.86655 0.00003 0.00000 -0.00278 -0.00279 -0.86935 D81 0.41098 -0.00008 0.00000 -0.01238 -0.01236 0.39863 D82 2.28379 0.00011 0.00000 -0.00386 -0.00388 2.27990 D83 -0.05289 0.00000 0.00000 0.02529 0.02529 -0.02759 D84 2.03656 0.00003 0.00000 0.03018 0.03017 2.06673 D85 -2.17303 0.00006 0.00000 0.03023 0.03024 -2.14279 D86 -2.14235 0.00004 0.00000 0.02666 0.02667 -2.11568 D87 -0.05290 0.00007 0.00000 0.03155 0.03155 -0.02135 D88 2.02069 0.00009 0.00000 0.03160 0.03162 2.05231 D89 2.06060 0.00002 0.00000 0.02705 0.02704 2.08764 D90 -2.13314 0.00006 0.00000 0.03194 0.03192 -2.10122 D91 -0.05955 0.00008 0.00000 0.03199 0.03199 -0.02756 D92 2.35937 -0.00012 0.00000 -0.00271 -0.00269 2.35668 D93 1.88991 -0.00014 0.00000 -0.00365 -0.00364 1.88627 D94 0.23329 -0.00003 0.00000 -0.00517 -0.00518 0.22810 D95 2.50108 0.00000 0.00000 -0.00358 -0.00360 2.49748 D96 -2.64061 -0.00006 0.00000 0.00492 0.00494 -2.63568 D97 -0.37282 -0.00003 0.00000 0.00651 0.00651 -0.36630 D98 2.31512 0.00006 0.00000 -0.00225 -0.00228 2.31285 D99 2.10861 0.00006 0.00000 -0.00189 -0.00191 2.10670 D100 2.68291 0.00003 0.00000 0.00203 0.00205 2.68496 D101 2.44173 0.00000 0.00000 0.00063 0.00064 2.44237 D102 -1.60978 -0.00001 0.00000 0.00492 0.00494 -1.60485 D103 -1.93376 -0.00002 0.00000 0.00449 0.00452 -1.92925 D104 -1.85366 -0.00003 0.00000 0.00410 0.00411 -1.84955 D105 -2.17764 -0.00003 0.00000 0.00368 0.00369 -2.17395 D106 2.23385 0.00001 0.00000 -0.00085 -0.00084 2.23301 D107 1.79904 -0.00002 0.00000 0.00071 0.00071 1.79976 Item Value Threshold Converged? Maximum Force 0.001053 0.000450 NO RMS Force 0.000156 0.000300 YES Maximum Displacement 0.051227 0.001800 NO RMS Displacement 0.008568 0.001200 NO Predicted change in Energy=-3.362782D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.508290 0.980414 -1.441721 2 8 0 0.500460 5.475582 -1.028680 3 6 0 0.924031 4.375373 -0.798365 4 6 0 0.836779 2.049124 -1.019634 5 8 0 0.189043 3.216072 -1.296166 6 6 0 4.058756 3.887816 -1.264820 7 6 0 3.455243 4.385947 0.070469 8 6 0 3.501605 1.758562 -0.306565 9 6 0 4.138662 2.491121 -1.381219 10 1 0 4.667924 4.532911 -1.873244 11 1 0 4.440830 2.030473 -2.301811 12 1 0 3.442830 0.693016 -0.458113 13 1 0 3.484437 5.461546 0.144568 14 6 0 4.191485 2.146940 1.038363 15 1 0 3.678180 1.625914 1.837585 16 1 0 5.216094 1.798540 1.025370 17 6 0 4.139480 3.692431 1.263994 18 1 0 3.581749 3.921074 2.162481 19 1 0 5.142686 4.081653 1.387193 20 6 0 2.061944 3.832526 -0.166747 21 1 0 2.921461 3.847335 -1.752201 22 6 0 1.988206 2.385928 -0.078578 23 1 0 1.769693 1.971340 0.901469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.514110 0.000000 3 C 3.480300 1.201215 0.000000 4 C 1.195074 3.442936 2.338377 0.000000 5 O 2.263022 2.296500 1.460134 1.363011 0.000000 6 C 4.592395 3.903618 3.206523 3.717800 3.927709 7 C 4.750674 3.335592 2.676195 3.674972 3.728855 8 C 3.294545 4.831621 3.705867 2.773840 3.751895 9 C 3.932620 4.718878 3.771468 3.350900 4.016501 10 H 5.487167 4.355419 3.898322 4.644945 4.703983 11 H 4.160198 5.386664 4.486287 3.825376 4.527103 12 H 3.108313 5.644114 4.474357 2.990959 4.201818 13 H 5.608414 3.206373 2.936763 4.473263 4.239987 14 C 4.591026 5.382953 4.360703 3.936873 4.755271 15 H 4.606379 5.756155 4.700329 4.051711 4.952078 16 H 5.377666 6.322734 5.328028 4.839755 5.715783 17 C 5.278397 4.656013 3.880573 4.338577 4.731521 18 H 5.575294 4.700462 4.004555 4.600534 4.895888 19 H 6.252844 5.415694 4.760250 5.335243 5.699844 20 C 3.489117 2.425035 1.410131 2.325719 2.272303 21 H 3.760190 3.005980 2.275599 2.848880 2.841226 22 C 2.454339 3.558376 2.368217 1.524732 2.325650 23 H 2.839650 4.197159 3.063324 2.137058 2.979499 6 7 8 9 10 6 C 0.000000 7 C 1.547695 0.000000 8 C 2.400499 2.654705 0.000000 9 C 1.403813 2.482906 1.448228 0.000000 10 H 1.075831 2.295695 3.392904 2.165898 0.000000 11 H 2.161262 3.485305 2.221955 1.072843 2.549007 12 H 3.352147 3.730589 1.077872 2.137636 4.271797 13 H 2.189256 1.078544 3.730404 3.402861 2.516857 14 C 2.890142 2.547945 1.560642 2.444510 3.794379 15 H 3.858232 3.284841 2.155494 3.364717 4.816687 16 H 3.309000 3.272172 2.171434 2.726206 4.022343 17 C 2.537636 1.540665 2.571652 2.905219 3.290581 18 H 3.460496 2.146771 3.283150 3.861700 4.223884 19 H 2.871525 2.161902 3.310395 3.346933 3.325581 20 C 2.279492 1.517837 2.528538 2.754463 3.192774 21 H 1.237990 1.974121 2.605649 1.859711 1.880106 22 C 2.819577 2.484851 1.654069 2.516426 3.874435 23 H 3.688563 3.059733 2.122296 3.330593 4.760296 11 12 13 14 15 11 H 0.000000 12 H 2.486768 0.000000 13 H 4.321079 4.806645 0.000000 14 C 3.351492 2.216714 3.505053 0.000000 15 H 4.228463 2.489161 4.197132 1.083376 0.000000 16 H 3.424173 2.562689 4.146332 1.082302 1.747762 17 C 3.945616 3.528097 2.193619 1.562740 2.193695 18 H 4.923646 4.160189 2.540570 2.187000 2.320046 19 H 4.278866 4.216340 2.489581 2.183936 2.894526 20 C 3.669468 3.442131 2.184974 2.971268 3.390973 21 H 2.431366 3.449090 2.553498 3.505931 4.288811 22 C 3.329336 2.264052 3.427525 2.481755 2.665580 23 H 4.171267 2.506385 3.961664 2.432005 2.153591 16 17 18 19 20 16 H 0.000000 17 C 2.191544 0.000000 18 H 2.910199 1.081952 0.000000 19 H 2.312771 1.083094 1.750251 0.000000 20 C 3.937881 2.526421 2.782615 3.459446 0.000000 21 H 4.144612 3.256533 3.970662 3.852862 1.803512 22 C 3.461646 2.852619 3.149349 3.869717 1.451157 23 H 3.452954 2.951181 2.945362 4.008294 2.165758 21 22 23 21 H 0.000000 22 C 2.409915 0.000000 23 H 3.447882 1.086335 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.933068 2.296652 0.050533 2 8 0 -2.116916 -2.212921 -0.034000 3 6 0 -1.559047 -1.156917 -0.162672 4 6 0 -1.551296 1.181388 -0.146032 5 8 0 -2.338826 0.072748 -0.053764 6 6 0 1.210023 -0.765046 1.405918 7 6 0 1.106153 -1.353942 -0.021587 8 6 0 1.202380 1.292170 0.168907 9 6 0 1.343347 0.631725 1.450041 10 1 0 1.503289 -1.378875 2.239359 11 1 0 1.317956 1.159275 2.383871 12 1 0 1.170008 2.368529 0.215961 13 1 0 1.081845 -2.432118 -0.007336 14 6 0 2.308797 0.755957 -0.792301 15 1 0 2.165590 1.225169 -1.758239 16 1 0 3.279093 1.059701 -0.421301 17 6 0 2.230690 -0.799830 -0.917145 18 1 0 2.028049 -1.083544 -1.941383 19 1 0 3.177374 -1.241311 -0.630833 20 6 0 -0.232061 -0.722101 -0.358914 21 1 0 -0.020596 -0.632308 1.429906 22 6 0 -0.162126 0.712680 -0.564753 23 1 0 0.026707 1.047149 -1.580921 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2829229 0.8369250 0.6268987 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.3277339613 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.82D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\final project\Dielsalder_react_prod_ENDO_Qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000030 0.001018 -0.000789 Ang= -0.15 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.538796152 A.U. after 13 cycles NFock= 13 Conv=0.54D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000000362 -0.000014582 -0.000000170 2 8 0.000016494 -0.000069851 -0.000017550 3 6 -0.000395040 0.000245019 -0.000009088 4 6 -0.000055242 0.000147380 -0.000023221 5 8 0.000011741 -0.000137989 -0.000021275 6 6 0.000017381 0.000064477 0.000047132 7 6 -0.000009262 -0.000109586 0.000101125 8 6 -0.000108966 -0.000051101 -0.000076646 9 6 -0.000026459 0.000023459 -0.000016740 10 1 0.000012159 0.000023593 -0.000010264 11 1 0.000019035 -0.000021784 0.000007634 12 1 0.000014369 0.000018045 -0.000027206 13 1 0.000029611 0.000076206 -0.000015168 14 6 0.000026531 0.000031847 0.000001831 15 1 -0.000021368 0.000007913 -0.000021662 16 1 -0.000000257 -0.000005566 0.000010327 17 6 -0.000022544 0.000080799 0.000062310 18 1 0.000027829 0.000021779 0.000004963 19 1 0.000017620 0.000000816 -0.000001421 20 6 0.000362782 -0.000148557 0.000153820 21 1 0.000143741 -0.000065573 -0.000208498 22 6 -0.000095112 -0.000195458 0.000108642 23 1 0.000035319 0.000078714 -0.000048875 ------------------------------------------------------------------- Cartesian Forces: Max 0.000395040 RMS 0.000097623 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000377589 RMS 0.000038767 Search for a saddle point. Step number 130 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 106 109 110 111 112 114 115 117 118 119 121 122 123 124 125 128 129 130 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01724 0.00174 0.00443 0.00741 0.00913 Eigenvalues --- 0.01515 0.01674 0.01788 0.01990 0.02602 Eigenvalues --- 0.02703 0.02880 0.03154 0.03364 0.03692 Eigenvalues --- 0.03985 0.04223 0.04341 0.04443 0.04456 Eigenvalues --- 0.05197 0.05505 0.06002 0.06165 0.06712 Eigenvalues --- 0.06968 0.07761 0.08058 0.08508 0.10830 Eigenvalues --- 0.11253 0.11714 0.12174 0.12692 0.13406 Eigenvalues --- 0.15967 0.16470 0.18557 0.19551 0.20950 Eigenvalues --- 0.23582 0.23871 0.24188 0.25946 0.26217 Eigenvalues --- 0.27685 0.28221 0.28311 0.29584 0.29643 Eigenvalues --- 0.30056 0.30428 0.30737 0.31292 0.35131 Eigenvalues --- 0.35371 0.35688 0.35975 0.36571 0.45767 Eigenvalues --- 0.57733 0.85758 0.874491000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R27 D21 D28 D23 D22 1 0.48392 0.24731 -0.24317 0.22462 0.22159 D27 D20 D38 D41 D40 1 -0.21989 -0.17705 -0.17490 0.16143 -0.14845 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00100 0.00383 0.00004 -0.01724 2 R2 0.00072 0.00822 0.00003 0.00174 3 R3 -0.02420 0.03060 -0.00009 0.00443 4 R4 0.01069 -0.04167 0.00000 0.00741 5 R5 -0.01778 -0.01541 -0.00004 0.00913 6 R6 0.00270 0.01141 -0.00003 0.01515 7 R7 -0.00861 -0.01566 0.00003 0.01674 8 R8 -0.02313 0.06962 0.00001 0.01788 9 R9 0.00078 0.00700 -0.00001 0.01990 10 R10 -0.00801 0.00539 0.00000 0.02602 11 R11 0.00417 -0.00937 -0.00003 0.02703 12 R12 -0.02591 -0.01495 0.00002 0.02880 13 R13 -0.24340 0.04110 -0.00004 0.03154 14 R14 -0.00809 -0.05041 0.00000 0.03364 15 R15 0.01145 0.00971 -0.00003 0.03692 16 R16 -0.04100 0.00945 0.00000 0.03985 17 R17 -0.21962 0.07193 -0.00001 0.04223 18 R18 -0.17556 0.02497 0.00004 0.04341 19 R19 0.00092 0.00374 0.00006 0.04443 20 R20 -0.27723 0.02780 0.00001 0.04456 21 R21 -0.23306 -0.10194 -0.00002 0.05197 22 R22 0.00162 -0.00007 0.00002 0.05505 23 R23 0.00168 -0.00041 0.00000 0.06002 24 R24 -0.05420 0.00407 -0.00001 0.06165 25 R25 0.00168 -0.00121 0.00008 0.06712 26 R26 0.00164 0.00033 0.00004 0.06968 27 R27 -0.05136 0.48392 0.00003 0.07761 28 R28 0.07885 -0.02042 0.00000 0.08058 29 R29 -0.04111 0.00926 0.00002 0.08508 30 A1 -0.01403 -0.01417 0.00009 0.10830 31 A2 -0.01267 0.00968 -0.00003 0.11253 32 A3 0.02609 0.00577 -0.00001 0.11714 33 A4 -0.01314 0.01615 0.00000 0.12174 34 A5 -0.00605 -0.00979 -0.00002 0.12692 35 A6 0.01881 -0.00565 -0.00008 0.13406 36 A7 -0.00047 -0.00722 -0.00011 0.15967 37 A8 -0.02118 -0.02935 0.00012 0.16470 38 A9 0.02102 -0.00956 0.00010 0.18557 39 A10 0.00120 -0.04635 0.00002 0.19551 40 A11 -0.01990 -0.02424 0.00003 0.20950 41 A12 -0.00042 0.04525 0.00002 0.23582 42 A13 0.12282 0.01379 -0.00004 0.23871 43 A14 0.10269 -0.12931 -0.00015 0.24188 44 A15 -0.02633 0.00711 0.00000 0.25946 45 A16 0.05320 -0.01915 0.00021 0.26217 46 A17 -0.11098 -0.02064 -0.00003 0.27685 47 A18 0.04820 0.05305 0.00002 0.28221 48 A19 -0.01791 0.00179 0.00005 0.28311 49 A20 0.04726 0.01688 -0.00011 0.29584 50 A21 0.13495 -0.02753 0.00001 0.29643 51 A22 0.14704 -0.01851 0.00004 0.30056 52 A23 -0.04160 0.00114 -0.00022 0.30428 53 A24 -0.04426 0.01563 0.00000 0.30737 54 A25 -0.07695 -0.01084 0.00012 0.31292 55 A26 -0.09511 0.00094 0.00009 0.35131 56 A27 -0.01816 0.01452 0.00010 0.35371 57 A28 0.00849 -0.01551 0.00003 0.35688 58 A29 0.01453 -0.00418 -0.00010 0.35975 59 A30 0.02038 -0.01779 0.00016 0.36571 60 A31 0.00178 0.00106 -0.00001 0.45767 61 A32 -0.03630 0.00618 0.00000 0.57733 62 A33 -0.00611 -0.00168 -0.00001 0.85758 63 A34 0.00412 -0.00400 0.00000 0.87449 64 A35 0.01708 0.01525 0.000001000.00000 65 A36 0.01143 -0.00489 0.000001000.00000 66 A37 -0.01194 -0.01666 0.000001000.00000 67 A38 0.00488 0.02400 0.000001000.00000 68 A39 -0.00233 -0.01772 0.000001000.00000 69 A40 -0.00439 0.01118 0.000001000.00000 70 A41 0.00207 0.00416 0.000001000.00000 71 A42 0.02434 -0.07285 0.000001000.00000 72 A43 -0.07310 -0.07516 0.000001000.00000 73 A44 -0.03269 0.01394 0.000001000.00000 74 A45 -0.07837 -0.11248 0.000001000.00000 75 A46 -0.03961 0.00687 0.000001000.00000 76 A47 -0.10580 -0.06123 0.000001000.00000 77 A48 0.00540 0.01401 0.000001000.00000 78 A49 0.03368 -0.05599 0.000001000.00000 79 A50 0.06503 -0.01586 0.000001000.00000 80 A51 -0.10039 -0.01299 0.000001000.00000 81 A52 -0.01409 0.01104 0.000001000.00000 82 A53 0.04911 0.02541 0.000001000.00000 83 A54 -0.00100 0.00973 0.000001000.00000 84 A55 0.02552 -0.02726 0.000001000.00000 85 A56 0.03502 0.03646 0.000001000.00000 86 A57 -0.06867 -0.00984 0.000001000.00000 87 A58 -0.03694 0.02562 0.000001000.00000 88 A59 0.00003 0.03319 0.000001000.00000 89 D1 -0.00258 -0.05109 0.000001000.00000 90 D2 0.01013 -0.07745 0.000001000.00000 91 D3 -0.18460 -0.11620 0.000001000.00000 92 D4 0.00997 0.08678 0.000001000.00000 93 D5 0.00456 0.07277 0.000001000.00000 94 D6 -0.20043 -0.08372 0.000001000.00000 95 D7 -0.00586 0.11927 0.000001000.00000 96 D8 -0.01126 0.10526 0.000001000.00000 97 D9 -0.01608 0.05119 0.000001000.00000 98 D10 0.00127 0.01905 0.000001000.00000 99 D11 0.08997 -0.00597 0.000001000.00000 100 D12 0.01157 0.00817 0.000001000.00000 101 D13 0.08023 0.01800 0.000001000.00000 102 D14 0.07155 0.02843 0.000001000.00000 103 D15 -0.00685 0.04256 0.000001000.00000 104 D16 0.06181 0.05240 0.000001000.00000 105 D17 -0.02652 -0.01304 0.000001000.00000 106 D18 0.02339 -0.03875 0.000001000.00000 107 D19 0.08933 -0.03573 0.000001000.00000 108 D20 0.02202 -0.17705 0.000001000.00000 109 D21 -0.02929 0.24731 0.000001000.00000 110 D22 0.02061 0.22159 0.000001000.00000 111 D23 0.08656 0.22462 0.000001000.00000 112 D24 0.01924 0.08330 0.000001000.00000 113 D25 -0.03681 0.03252 0.000001000.00000 114 D26 -0.01337 0.00924 0.000001000.00000 115 D27 -0.02959 -0.21989 0.000001000.00000 116 D28 -0.00615 -0.24317 0.000001000.00000 117 D29 -0.03124 0.01850 0.000001000.00000 118 D30 -0.02782 0.05392 0.000001000.00000 119 D31 -0.02614 0.04495 0.000001000.00000 120 D32 0.01536 0.00988 0.000001000.00000 121 D33 0.01877 0.04531 0.000001000.00000 122 D34 0.02045 0.03633 0.000001000.00000 123 D35 0.05874 0.04766 0.000001000.00000 124 D36 0.06215 0.08308 0.000001000.00000 125 D37 0.06383 0.07411 0.000001000.00000 126 D38 0.09749 -0.17490 0.000001000.00000 127 D39 0.10091 -0.13948 0.000001000.00000 128 D40 0.10258 -0.14845 0.000001000.00000 129 D41 0.12960 0.16143 0.000001000.00000 130 D42 -0.07642 -0.02293 0.000001000.00000 131 D43 -0.06098 -0.02961 0.000001000.00000 132 D44 0.19150 0.13470 0.000001000.00000 133 D45 -0.01452 -0.04965 0.000001000.00000 134 D46 0.00091 -0.05633 0.000001000.00000 135 D47 0.10415 0.11052 0.000001000.00000 136 D48 -0.10187 -0.07384 0.000001000.00000 137 D49 -0.08644 -0.08052 0.000001000.00000 138 D50 -0.06004 -0.11799 0.000001000.00000 139 D51 -0.15052 0.10872 0.000001000.00000 140 D52 0.02457 -0.01472 0.000001000.00000 141 D53 0.00166 0.01071 0.000001000.00000 142 D54 -0.00577 0.00245 0.000001000.00000 143 D55 -0.02868 0.02789 0.000001000.00000 144 D56 -0.00932 -0.01511 0.000001000.00000 145 D57 -0.03223 0.01032 0.000001000.00000 146 D58 -0.03008 0.01409 0.000001000.00000 147 D59 -0.05299 0.03952 0.000001000.00000 148 D60 0.00295 -0.02650 0.000001000.00000 149 D61 0.00787 -0.03770 0.000001000.00000 150 D62 0.00690 -0.01392 0.000001000.00000 151 D63 -0.01454 -0.00950 0.000001000.00000 152 D64 -0.00963 -0.02071 0.000001000.00000 153 D65 -0.01059 0.00308 0.000001000.00000 154 D66 -0.12970 0.00303 0.000001000.00000 155 D67 -0.12479 -0.00818 0.000001000.00000 156 D68 -0.12575 0.01561 0.000001000.00000 157 D69 -0.12855 -0.00930 0.000001000.00000 158 D70 -0.12364 -0.02051 0.000001000.00000 159 D71 -0.12461 0.00328 0.000001000.00000 160 D72 -0.05322 -0.03957 0.000001000.00000 161 D73 0.04017 -0.05399 0.000001000.00000 162 D74 -0.02280 -0.03529 0.000001000.00000 163 D75 -0.09464 -0.03324 0.000001000.00000 164 D76 -0.00124 -0.04766 0.000001000.00000 165 D77 -0.06421 -0.02896 0.000001000.00000 166 D78 0.01352 -0.03555 0.000001000.00000 167 D79 0.10691 -0.04997 0.000001000.00000 168 D80 0.04394 -0.03127 0.000001000.00000 169 D81 0.01450 -0.05568 0.000001000.00000 170 D82 0.00842 -0.03308 0.000001000.00000 171 D83 0.01912 -0.00399 0.000001000.00000 172 D84 0.01009 -0.03922 0.000001000.00000 173 D85 0.00848 -0.03809 0.000001000.00000 174 D86 0.01453 0.01688 0.000001000.00000 175 D87 0.00550 -0.01834 0.000001000.00000 176 D88 0.00389 -0.01722 0.000001000.00000 177 D89 0.00854 0.01174 0.000001000.00000 178 D90 -0.00049 -0.02348 0.000001000.00000 179 D91 -0.00210 -0.02236 0.000001000.00000 180 D92 0.08693 -0.00774 0.000001000.00000 181 D93 0.09614 -0.03399 0.000001000.00000 182 D94 0.00729 -0.09245 0.000001000.00000 183 D95 -0.12342 -0.09543 0.000001000.00000 184 D96 0.14597 0.07692 0.000001000.00000 185 D97 0.01526 0.07394 0.000001000.00000 186 D98 -0.13677 -0.08378 0.000001000.00000 187 D99 -0.14631 -0.07166 0.000001000.00000 188 D100 0.09101 -0.02254 0.000001000.00000 189 D101 0.11022 -0.03519 0.000001000.00000 190 D102 -0.00134 -0.05248 0.000001000.00000 191 D103 -0.01083 -0.03690 0.000001000.00000 192 D104 0.01732 -0.05821 0.000001000.00000 193 D105 0.00782 -0.04264 0.000001000.00000 194 D106 -0.07864 -0.01821 0.000001000.00000 195 D107 -0.10497 -0.00286 0.000001000.00000 RFO step: Lambda0=8.858340873D-08 Lambda=-4.18634084D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00194030 RMS(Int)= 0.00000305 Iteration 2 RMS(Cart)= 0.00000321 RMS(Int)= 0.00000138 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000138 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25836 0.00001 0.00000 0.00011 0.00011 2.25847 R2 2.26997 -0.00007 0.00000 -0.00023 -0.00023 2.26974 R3 2.75925 0.00005 0.00000 0.00096 0.00096 2.76022 R4 2.66476 0.00038 0.00000 0.00104 0.00104 2.66580 R5 2.57572 -0.00008 0.00000 -0.00093 -0.00093 2.57479 R6 2.88133 0.00003 0.00000 0.00003 0.00003 2.88135 R7 2.92472 -0.00003 0.00000 -0.00022 -0.00022 2.92450 R8 2.65282 0.00002 0.00000 0.00007 0.00007 2.65289 R9 2.03303 0.00003 0.00000 0.00012 0.00012 2.03315 R10 2.03815 0.00003 0.00000 0.00016 0.00016 2.03831 R11 2.91143 -0.00001 0.00000 0.00000 0.00000 2.91143 R12 2.86830 0.00004 0.00000 -0.00037 -0.00036 2.86793 R13 3.73055 0.00005 0.00000 0.00178 0.00177 3.73232 R14 2.73675 0.00001 0.00000 0.00058 0.00058 2.73733 R15 2.03688 -0.00002 0.00000 -0.00014 -0.00014 2.03675 R16 2.94919 0.00005 0.00000 0.00068 0.00068 2.94986 R17 3.12574 0.00000 0.00000 -0.00219 -0.00219 3.12355 R18 4.01056 -0.00001 0.00000 -0.00030 -0.00030 4.01025 R19 2.02738 0.00001 0.00000 0.00004 0.00004 2.02742 R20 4.73638 0.00000 0.00000 0.00196 0.00196 4.73834 R21 4.82541 0.00006 0.00000 0.00068 0.00068 4.82609 R22 2.04728 -0.00001 0.00000 -0.00004 -0.00004 2.04724 R23 2.04525 0.00000 0.00000 -0.00001 -0.00001 2.04524 R24 2.95315 0.00003 0.00000 0.00044 0.00044 2.95359 R25 2.04459 -0.00001 0.00000 -0.00005 -0.00005 2.04454 R26 2.04675 0.00002 0.00000 0.00008 0.00008 2.04683 R27 3.40814 0.00015 0.00000 0.00293 0.00293 3.41107 R28 2.74229 0.00001 0.00000 0.00059 0.00059 2.74288 R29 2.05288 -0.00009 0.00000 -0.00024 -0.00024 2.05263 A1 2.07641 -0.00001 0.00000 -0.00027 -0.00027 2.07613 A2 2.37896 0.00005 0.00000 0.00068 0.00068 2.37964 A3 1.82684 -0.00004 0.00000 -0.00046 -0.00046 1.82639 A4 2.16923 -0.00003 0.00000 0.00025 0.00025 2.16948 A5 2.24349 -0.00004 0.00000 -0.00030 -0.00030 2.24319 A6 1.87022 0.00007 0.00000 0.00006 0.00005 1.87028 A7 1.95129 0.00002 0.00000 0.00007 0.00007 1.95136 A8 1.99759 0.00000 0.00000 -0.00041 -0.00041 1.99718 A9 2.11266 -0.00002 0.00000 0.00012 0.00012 2.11278 A10 2.11468 0.00002 0.00000 -0.00020 -0.00020 2.11448 A11 1.94948 -0.00003 0.00000 -0.00049 -0.00048 1.94899 A12 1.92869 0.00004 0.00000 -0.00089 -0.00089 1.92780 A13 1.67675 0.00000 0.00000 0.00045 0.00046 1.67721 A14 0.67781 -0.00004 0.00000 -0.00012 -0.00012 0.67769 A15 1.96456 -0.00001 0.00000 0.00022 0.00022 1.96478 A16 1.98144 0.00002 0.00000 -0.00021 -0.00021 1.98123 A17 1.94402 -0.00002 0.00000 0.00088 0.00088 1.94490 A18 2.36388 0.00001 0.00000 -0.00002 -0.00002 2.36386 A19 2.00391 -0.00001 0.00000 -0.00056 -0.00056 2.00335 A20 1.89563 -0.00002 0.00000 -0.00079 -0.00079 1.89484 A21 1.88904 0.00004 0.00000 0.00096 0.00096 1.89001 A22 2.39006 0.00001 0.00000 0.00036 0.00036 2.39042 A23 1.97282 0.00002 0.00000 0.00027 0.00027 1.97309 A24 1.92244 -0.00001 0.00000 0.00040 0.00040 1.92283 A25 1.76327 -0.00002 0.00000 -0.00018 -0.00018 1.76308 A26 1.41542 0.00000 0.00000 -0.00074 -0.00074 1.41468 A27 2.00061 0.00000 0.00000 0.00025 0.00025 2.00086 A28 2.11107 0.00002 0.00000 0.00036 0.00036 2.11144 A29 2.14533 -0.00002 0.00000 -0.00010 -0.00010 2.14523 A30 1.88244 -0.00003 0.00000 -0.00054 -0.00054 1.88190 A31 1.90501 0.00000 0.00000 0.00039 0.00039 1.90541 A32 1.93459 0.00004 0.00000 0.00010 0.00010 1.93469 A33 1.87820 0.00001 0.00000 0.00008 0.00008 1.87828 A34 1.93194 0.00001 0.00000 -0.00016 -0.00016 1.93177 A35 1.93007 -0.00002 0.00000 0.00012 0.00012 1.93019 A36 1.92634 -0.00005 0.00000 -0.00038 -0.00038 1.92596 A37 1.89574 0.00002 0.00000 0.00064 0.00064 1.89638 A38 1.91529 0.00001 0.00000 -0.00024 -0.00024 1.91504 A39 1.92415 0.00002 0.00000 0.00033 0.00033 1.92448 A40 1.91877 0.00001 0.00000 -0.00029 -0.00029 1.91848 A41 1.88290 -0.00002 0.00000 -0.00004 -0.00004 1.88287 A42 2.30552 0.00005 0.00000 0.00167 0.00166 2.30719 A43 1.55845 0.00006 0.00000 0.00401 0.00401 1.56246 A44 1.94977 -0.00009 0.00000 -0.00053 -0.00053 1.94923 A45 1.26287 -0.00003 0.00000 -0.00001 -0.00002 1.26286 A46 1.98298 0.00005 0.00000 0.00029 0.00029 1.98327 A47 3.50822 -0.00002 0.00000 0.00348 0.00347 3.51169 A48 1.65837 0.00003 0.00000 0.00200 0.00200 1.66036 A49 0.82229 -0.00001 0.00000 -0.00065 -0.00065 0.82163 A50 0.99710 0.00001 0.00000 -0.00046 -0.00046 0.99665 A51 2.12010 0.00001 0.00000 0.00059 0.00059 2.12069 A52 1.79371 0.00003 0.00000 -0.00028 -0.00028 1.79343 A53 1.89717 -0.00002 0.00000 0.00027 0.00027 1.89744 A54 1.89994 -0.00005 0.00000 -0.00027 -0.00027 1.89967 A55 1.73517 0.00003 0.00000 0.00110 0.00110 1.73628 A56 3.69088 0.00001 0.00000 0.00000 -0.00001 3.69087 A57 4.11926 -0.00001 0.00000 0.00187 0.00187 4.12113 A58 0.87707 0.00000 0.00000 -0.00097 -0.00097 0.87610 A59 1.12741 -0.00001 0.00000 -0.00159 -0.00159 1.12582 D1 3.07987 0.00001 0.00000 -0.00169 -0.00169 3.07819 D2 -0.02179 0.00002 0.00000 -0.00078 -0.00078 -0.02257 D3 -0.43435 0.00002 0.00000 0.00444 0.00445 -0.42991 D4 -1.57210 0.00002 0.00000 0.00117 0.00117 -1.57093 D5 3.05272 -0.00001 0.00000 -0.00083 -0.00083 3.05189 D6 2.65666 0.00000 0.00000 0.00325 0.00326 2.65992 D7 1.51891 0.00000 0.00000 -0.00002 -0.00002 1.51889 D8 -0.13945 -0.00003 0.00000 -0.00202 -0.00202 -0.14147 D9 -3.00112 -0.00001 0.00000 0.00330 0.00330 -2.99782 D10 0.16254 0.00000 0.00000 0.00313 0.00313 0.16567 D11 0.80641 0.00002 0.00000 -0.00411 -0.00411 0.80231 D12 2.93270 -0.00002 0.00000 -0.00432 -0.00432 2.92838 D13 -1.18656 -0.00001 0.00000 -0.00619 -0.00619 -1.19275 D14 -2.35849 0.00000 0.00000 -0.00392 -0.00392 -2.36241 D15 -0.23220 -0.00003 0.00000 -0.00413 -0.00413 -0.23633 D16 1.93172 -0.00003 0.00000 -0.00600 -0.00600 1.92572 D17 3.06510 0.00002 0.00000 0.00083 0.00083 3.06592 D18 0.86366 0.00002 0.00000 0.00158 0.00158 0.86523 D19 -1.15303 0.00003 0.00000 0.00066 0.00066 -1.15238 D20 -1.55298 0.00004 0.00000 0.00022 0.00022 -1.55276 D21 0.27968 0.00000 0.00000 0.00229 0.00229 0.28197 D22 -1.92176 0.00001 0.00000 0.00304 0.00304 -1.91872 D23 2.34473 0.00001 0.00000 0.00212 0.00212 2.34685 D24 1.94479 0.00002 0.00000 0.00168 0.00168 1.94647 D25 0.12120 0.00001 0.00000 0.00028 0.00028 0.12148 D26 3.02586 0.00002 0.00000 0.00254 0.00254 3.02840 D27 2.90616 0.00002 0.00000 -0.00111 -0.00111 2.90505 D28 -0.47236 0.00002 0.00000 0.00114 0.00114 -0.47121 D29 -0.85260 0.00000 0.00000 -0.00288 -0.00288 -0.85548 D30 -2.96395 -0.00001 0.00000 -0.00346 -0.00346 -2.96740 D31 1.26467 -0.00001 0.00000 -0.00364 -0.00364 1.26103 D32 -3.04556 0.00002 0.00000 -0.00172 -0.00172 -3.04728 D33 1.12627 0.00001 0.00000 -0.00229 -0.00229 1.12398 D34 -0.92829 0.00001 0.00000 -0.00248 -0.00248 -0.93077 D35 0.98922 0.00001 0.00000 -0.00236 -0.00236 0.98686 D36 -1.12213 0.00000 0.00000 -0.00294 -0.00294 -1.12507 D37 3.10649 0.00000 0.00000 -0.00312 -0.00312 3.10337 D38 -0.21827 -0.00002 0.00000 -0.00414 -0.00414 -0.22241 D39 -2.32962 -0.00003 0.00000 -0.00471 -0.00471 -2.33433 D40 1.89900 -0.00003 0.00000 -0.00490 -0.00490 1.89410 D41 -1.54535 -0.00001 0.00000 -0.00504 -0.00505 -1.55040 D42 -0.28427 0.00003 0.00000 -0.00015 -0.00015 -0.28442 D43 1.24573 0.00000 0.00000 0.00019 0.00019 1.24592 D44 0.49423 -0.00004 0.00000 -0.00542 -0.00543 0.48880 D45 1.75530 -0.00001 0.00000 -0.00053 -0.00052 1.75478 D46 -2.99788 -0.00003 0.00000 -0.00019 -0.00019 -2.99806 D47 2.73363 -0.00005 0.00000 -0.00453 -0.00454 2.72909 D48 -2.28849 -0.00002 0.00000 0.00036 0.00036 -2.28812 D49 -0.75848 -0.00004 0.00000 0.00070 0.00070 -0.75778 D50 2.68072 0.00002 0.00000 -0.00030 -0.00030 2.68042 D51 1.59385 0.00000 0.00000 0.00202 0.00202 1.59586 D52 3.00320 0.00002 0.00000 0.00029 0.00029 3.00349 D53 0.10375 0.00001 0.00000 -0.00208 -0.00208 0.10166 D54 -1.05238 0.00002 0.00000 -0.00045 -0.00045 -1.05283 D55 2.33135 0.00001 0.00000 -0.00283 -0.00283 2.32853 D56 0.84779 0.00000 0.00000 -0.00057 -0.00057 0.84722 D57 -2.05166 -0.00001 0.00000 -0.00295 -0.00295 -2.05461 D58 0.63993 0.00000 0.00000 -0.00230 -0.00230 0.63764 D59 -2.25952 -0.00001 0.00000 -0.00467 -0.00467 -2.26419 D60 3.09928 0.00001 0.00000 -0.00164 -0.00164 3.09763 D61 -1.14816 0.00000 0.00000 -0.00164 -0.00164 -1.14980 D62 0.98178 0.00000 0.00000 -0.00116 -0.00116 0.98062 D63 -0.93873 -0.00001 0.00000 -0.00283 -0.00283 -0.94156 D64 1.09702 -0.00001 0.00000 -0.00282 -0.00282 1.09419 D65 -3.05623 -0.00002 0.00000 -0.00234 -0.00234 -3.05857 D66 1.11477 -0.00002 0.00000 -0.00235 -0.00235 1.11242 D67 -3.13266 -0.00002 0.00000 -0.00234 -0.00234 -3.13501 D68 -1.00272 -0.00003 0.00000 -0.00186 -0.00186 -1.00459 D69 0.71365 0.00000 0.00000 -0.00169 -0.00169 0.71196 D70 2.74940 -0.00001 0.00000 -0.00168 -0.00168 2.74772 D71 -1.40385 -0.00001 0.00000 -0.00120 -0.00120 -1.40505 D72 1.34998 0.00001 0.00000 0.00079 0.00079 1.35077 D73 -0.72489 0.00001 0.00000 0.00098 0.00098 -0.72391 D74 -2.85881 0.00002 0.00000 0.00233 0.00233 -2.85649 D75 -0.85381 0.00000 0.00000 0.00056 0.00056 -0.85325 D76 -2.92868 0.00000 0.00000 0.00075 0.00075 -2.92793 D77 1.22058 0.00001 0.00000 0.00210 0.00210 1.22268 D78 -2.94374 -0.00001 0.00000 0.00018 0.00018 -2.94356 D79 1.26458 -0.00001 0.00000 0.00037 0.00037 1.26495 D80 -0.86935 0.00000 0.00000 0.00172 0.00172 -0.86763 D81 0.39863 0.00003 0.00000 0.00340 0.00340 0.40203 D82 2.27990 -0.00001 0.00000 0.00151 0.00151 2.28142 D83 -0.02759 -0.00002 0.00000 0.00227 0.00227 -0.02533 D84 2.06673 -0.00001 0.00000 0.00302 0.00302 2.06976 D85 -2.14279 -0.00001 0.00000 0.00300 0.00300 -2.13979 D86 -2.11568 0.00000 0.00000 0.00298 0.00298 -2.11269 D87 -0.02135 0.00001 0.00000 0.00374 0.00374 -0.01761 D88 2.05231 0.00001 0.00000 0.00372 0.00372 2.05603 D89 2.08764 -0.00001 0.00000 0.00291 0.00291 2.09055 D90 -2.10122 0.00000 0.00000 0.00367 0.00367 -2.09755 D91 -0.02756 0.00001 0.00000 0.00365 0.00365 -0.02391 D92 2.35668 0.00003 0.00000 -0.00001 -0.00001 2.35667 D93 1.88627 0.00003 0.00000 -0.00023 -0.00023 1.88604 D94 0.22810 0.00003 0.00000 0.00371 0.00371 0.23181 D95 2.49748 0.00002 0.00000 0.00409 0.00409 2.50157 D96 -2.63568 -0.00001 0.00000 -0.00086 -0.00086 -2.63654 D97 -0.36630 -0.00001 0.00000 -0.00048 -0.00048 -0.36678 D98 2.31285 -0.00001 0.00000 0.00336 0.00336 2.31620 D99 2.10670 0.00000 0.00000 0.00333 0.00333 2.11003 D100 2.68496 -0.00003 0.00000 -0.00109 -0.00109 2.68387 D101 2.44237 -0.00004 0.00000 -0.00116 -0.00116 2.44121 D102 -1.60485 -0.00003 0.00000 -0.00096 -0.00096 -1.60581 D103 -1.92925 -0.00003 0.00000 -0.00086 -0.00085 -1.93010 D104 -1.84955 -0.00003 0.00000 -0.00115 -0.00115 -1.85070 D105 -2.17395 -0.00003 0.00000 -0.00104 -0.00104 -2.17499 D106 2.23301 0.00002 0.00000 0.00143 0.00143 2.23444 D107 1.79976 0.00002 0.00000 0.00102 0.00102 1.80077 Item Value Threshold Converged? Maximum Force 0.000378 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.008457 0.001800 NO RMS Displacement 0.001941 0.001200 NO Predicted change in Energy=-2.049046D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.510158 0.980703 -1.445157 2 8 0 0.495984 5.474783 -1.024363 3 6 0 0.921448 4.375109 -0.795613 4 6 0 0.836495 2.049016 -1.020247 5 8 0 0.186165 3.214955 -1.292486 6 6 0 4.060114 3.887894 -1.264850 7 6 0 3.455234 4.385907 0.069731 8 6 0 3.500686 1.758548 -0.306910 9 6 0 4.139616 2.491108 -1.380865 10 1 0 4.671269 4.532469 -1.871945 11 1 0 4.444853 2.029859 -2.300170 12 1 0 3.442366 0.693123 -0.458964 13 1 0 3.484063 5.461641 0.143217 14 6 0 4.190101 2.147054 1.038635 15 1 0 3.674624 1.627607 1.837456 16 1 0 5.214101 1.796827 1.027434 17 6 0 4.140304 3.693015 1.263141 18 1 0 3.584788 3.923361 2.162531 19 1 0 5.144358 4.080930 1.383905 20 6 0 2.062320 3.832302 -0.168083 21 1 0 2.923364 3.847148 -1.754471 22 6 0 1.988272 2.385434 -0.079458 23 1 0 1.769184 1.972844 0.901161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.513759 0.000000 3 C 3.480381 1.201096 0.000000 4 C 1.195131 3.442651 2.338458 0.000000 5 O 2.262778 2.296671 1.460643 1.362519 0.000000 6 C 4.591999 3.908845 3.210730 3.719277 3.932059 7 C 4.750134 3.337642 2.677501 3.675174 3.730090 8 C 3.293008 4.832533 3.706438 2.773289 3.752137 9 C 3.931719 4.722866 3.774729 3.352029 4.020141 10 H 5.487443 4.363411 3.904409 4.647410 4.710390 11 H 4.160961 5.393399 4.492023 3.828683 4.533906 12 H 3.106947 5.644919 4.474972 2.990660 4.202052 13 H 5.607659 3.208120 2.937507 4.473172 4.240869 14 C 4.590378 5.382958 4.360365 3.936404 4.754580 15 H 4.605201 5.752784 4.696999 4.049571 4.948288 16 H 5.376508 6.324386 5.328968 4.839424 5.716052 17 C 5.279154 4.657085 3.881334 4.339556 4.732334 18 H 5.579247 4.701481 4.006005 4.603950 4.897920 19 H 6.252264 5.417560 4.761282 5.335382 5.700584 20 C 3.488802 2.425771 1.410681 2.325712 2.272741 21 H 3.759753 3.012379 2.281627 2.850858 2.846991 22 C 2.454226 3.558630 2.368501 1.524746 2.325324 23 H 2.841601 4.194313 3.060812 2.137175 2.976722 6 7 8 9 10 6 C 0.000000 7 C 1.547580 0.000000 8 C 2.400983 2.654607 0.000000 9 C 1.403849 2.482513 1.448535 0.000000 10 H 1.075896 2.295719 3.393263 2.165865 0.000000 11 H 2.161529 3.485218 2.222194 1.072866 2.549059 12 H 3.352256 3.730460 1.077800 2.137477 4.271685 13 H 2.188874 1.078626 3.730387 3.402446 2.516683 14 C 2.890236 2.547796 1.561000 2.444362 3.793837 15 H 3.857694 3.283474 2.155391 3.364439 4.815722 16 H 3.310410 3.273246 2.172034 2.726985 4.023033 17 C 2.536759 1.540664 2.572223 2.904367 3.288673 18 H 3.460366 2.147218 3.285061 3.861974 4.222375 19 H 2.868580 2.161759 3.309678 3.343800 3.320882 20 C 2.279730 1.517644 2.527573 2.754052 3.193743 21 H 1.238381 1.975060 2.605951 1.859487 1.881126 22 C 2.820473 2.485181 1.652911 2.516566 3.875724 23 H 3.688818 3.058907 2.122135 3.330944 4.760661 11 12 13 14 15 11 H 0.000000 12 H 2.486339 0.000000 13 H 4.320924 4.806570 0.000000 14 C 3.350560 2.217165 3.505246 0.000000 15 H 4.227885 2.490130 4.196019 1.083355 0.000000 16 H 3.423301 2.562535 4.147979 1.082294 1.747788 17 C 3.944112 3.528755 2.193837 1.562971 2.193765 18 H 4.923491 4.162566 2.540488 2.187421 2.320394 19 H 4.274179 4.215469 2.490431 2.183964 2.895621 20 C 3.670294 3.441451 2.184721 2.970468 3.388568 21 H 2.432130 3.448996 2.553858 3.506620 4.288671 22 C 3.330583 2.263256 3.427831 2.480928 2.663202 23 H 4.172646 2.507421 3.960681 2.431067 2.150939 16 17 18 19 20 16 H 0.000000 17 C 2.191831 0.000000 18 H 2.909510 1.081924 0.000000 19 H 2.312804 1.083138 1.750241 0.000000 20 C 3.937784 2.527018 2.785312 3.459688 0.000000 21 H 4.146117 3.257404 3.973185 3.851866 1.805061 22 C 3.460873 2.853696 3.152871 3.870015 1.451470 23 H 3.451721 2.951648 2.948218 4.008600 2.164901 21 22 23 21 H 0.000000 22 C 2.411778 0.000000 23 H 3.449280 1.086206 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.932307 2.296472 0.052834 2 8 0 -2.119018 -2.212601 -0.033342 3 6 0 -1.560178 -1.157270 -0.162206 4 6 0 -1.551617 1.181113 -0.145629 5 8 0 -2.339765 0.073328 -0.055668 6 6 0 1.213050 -0.762843 1.407003 7 6 0 1.106258 -1.353966 -0.019241 8 6 0 1.201870 1.292451 0.165889 9 6 0 1.346136 0.634080 1.448070 10 1 0 1.509541 -1.374908 2.240682 11 1 0 1.325021 1.163592 2.380922 12 1 0 1.169730 2.368794 0.211762 13 1 0 1.081432 -2.432180 -0.002663 14 6 0 2.307133 0.754457 -0.796233 15 1 0 2.160666 1.220554 -1.763165 16 1 0 3.278014 1.060558 -0.428738 17 6 0 2.230561 -0.802004 -0.916418 18 1 0 2.029171 -1.089364 -1.939856 19 1 0 3.177536 -1.241471 -0.627810 20 6 0 -0.232167 -0.722537 -0.355635 21 1 0 -0.017848 -0.629665 1.434250 22 6 0 -0.162594 0.712129 -0.564577 23 1 0 0.024741 1.042835 -1.582115 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2829747 0.8364986 0.6266830 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.2525702610 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.82D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\final project\Dielsalder_react_prod_ENDO_Qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000504 -0.000323 0.000063 Ang= 0.07 deg. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.538797239 A.U. after 12 cycles NFock= 12 Conv=0.91D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000036040 -0.000030744 0.000002079 2 8 -0.000023425 0.000030945 0.000029598 3 6 0.000211387 -0.000145921 0.000069458 4 6 0.000119860 -0.000157512 0.000103356 5 8 -0.000015502 0.000202068 -0.000042319 6 6 0.000035756 -0.000091624 0.000006074 7 6 0.000006444 0.000054600 -0.000048551 8 6 -0.000074748 0.000029807 0.000013379 9 6 0.000034242 0.000059604 0.000007256 10 1 -0.000061659 -0.000002972 -0.000025827 11 1 -0.000032734 0.000010057 -0.000002043 12 1 0.000034039 -0.000049237 0.000024995 13 1 0.000031578 0.000031377 0.000028440 14 6 0.000001810 0.000014566 -0.000007171 15 1 0.000002123 -0.000014138 0.000002025 16 1 0.000004403 0.000009000 -0.000005737 17 6 -0.000003501 -0.000028906 -0.000015589 18 1 -0.000012438 -0.000013733 -0.000001811 19 1 -0.000011856 0.000012994 0.000008502 20 6 -0.000288994 0.000085031 -0.000070668 21 1 0.000089091 0.000009664 -0.000024260 22 6 0.000015306 0.000068313 -0.000061277 23 1 -0.000025145 -0.000083240 0.000010092 ------------------------------------------------------------------- Cartesian Forces: Max 0.000288994 RMS 0.000069202 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000230721 RMS 0.000026459 Search for a saddle point. Step number 131 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 106 109 110 111 112 114 115 117 118 119 121 122 123 124 125 128 129 130 131 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01715 0.00206 0.00401 0.00761 0.00841 Eigenvalues --- 0.01481 0.01695 0.01788 0.02002 0.02598 Eigenvalues --- 0.02694 0.02886 0.03140 0.03355 0.03709 Eigenvalues --- 0.03988 0.04220 0.04344 0.04454 0.04488 Eigenvalues --- 0.05178 0.05503 0.05976 0.06169 0.06743 Eigenvalues --- 0.06935 0.07760 0.08059 0.08512 0.10815 Eigenvalues --- 0.11252 0.11705 0.12175 0.12696 0.13401 Eigenvalues --- 0.16089 0.16543 0.18589 0.19556 0.21020 Eigenvalues --- 0.23586 0.23876 0.24248 0.25997 0.26298 Eigenvalues --- 0.27721 0.28252 0.28325 0.29622 0.29644 Eigenvalues --- 0.30062 0.30482 0.30738 0.31308 0.35154 Eigenvalues --- 0.35393 0.35696 0.36016 0.36621 0.45882 Eigenvalues --- 0.57723 0.85771 0.874551000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R27 D21 D28 D23 D22 1 0.48544 0.24872 -0.23747 0.22472 0.22363 D27 D38 D20 D41 D40 1 -0.21966 -0.17979 -0.17409 0.16295 -0.15666 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00099 0.00351 0.00002 -0.01715 2 R2 0.00072 0.00698 -0.00002 0.00206 3 R3 -0.02416 0.03241 0.00000 0.00401 4 R4 0.01056 -0.03363 -0.00002 0.00761 5 R5 -0.01763 -0.02336 -0.00002 0.00841 6 R6 0.00267 0.01324 -0.00002 0.01481 7 R7 -0.00858 -0.01498 0.00003 0.01695 8 R8 -0.02318 0.07261 -0.00001 0.01788 9 R9 0.00078 0.00729 0.00003 0.02002 10 R10 -0.00805 0.00283 0.00001 0.02598 11 R11 0.00423 -0.00773 -0.00001 0.02694 12 R12 -0.02604 -0.01945 -0.00001 0.02886 13 R13 -0.24325 0.04920 -0.00001 0.03140 14 R14 -0.00819 -0.05361 -0.00005 0.03355 15 R15 0.01150 0.00614 0.00002 0.03709 16 R16 -0.04099 0.00868 0.00001 0.03988 17 R17 -0.21964 0.07572 -0.00002 0.04220 18 R18 -0.17538 0.02272 -0.00001 0.04344 19 R19 0.00091 0.00411 -0.00001 0.04454 20 R20 -0.27697 0.01925 -0.00006 0.04488 21 R21 -0.23276 -0.09234 0.00003 0.05178 22 R22 0.00161 -0.00023 -0.00003 0.05503 23 R23 0.00167 -0.00050 0.00002 0.05976 24 R24 -0.05410 0.00445 0.00002 0.06169 25 R25 0.00167 -0.00120 -0.00003 0.06743 26 R26 0.00163 0.00041 0.00004 0.06935 27 R27 -0.05123 0.48544 0.00000 0.07760 28 R28 0.07875 -0.02218 -0.00001 0.08059 29 R29 -0.04128 0.00594 0.00000 0.08512 30 A1 -0.01395 -0.01423 0.00003 0.10815 31 A2 -0.01262 0.01034 0.00001 0.11252 32 A3 0.02594 0.00507 0.00004 0.11705 33 A4 -0.01306 0.01745 0.00000 0.12175 34 A5 -0.00601 -0.01324 0.00004 0.12696 35 A6 0.01869 -0.00344 0.00001 0.13401 36 A7 -0.00039 -0.00748 0.00014 0.16089 37 A8 -0.02113 -0.02964 0.00012 0.16543 38 A9 0.02106 -0.00952 0.00006 0.18589 39 A10 0.00114 -0.04660 0.00006 0.19556 40 A11 -0.01988 -0.02198 -0.00010 0.21020 41 A12 -0.00040 0.04157 -0.00002 0.23586 42 A13 0.12272 0.01483 0.00002 0.23876 43 A14 0.10248 -0.12816 -0.00002 0.24248 44 A15 -0.02639 0.00752 0.00004 0.25997 45 A16 0.05329 -0.02145 -0.00013 0.26298 46 A17 -0.11092 -0.01835 0.00003 0.27721 47 A18 0.04824 0.04954 -0.00002 0.28252 48 A19 -0.01798 0.00244 -0.00001 0.28325 49 A20 0.04738 0.01698 0.00007 0.29622 50 A21 0.13496 -0.02649 0.00000 0.29644 51 A22 0.14692 -0.01807 0.00000 0.30062 52 A23 -0.04152 0.00442 0.00007 0.30482 53 A24 -0.04434 0.01068 0.00000 0.30738 54 A25 -0.07699 -0.01114 -0.00004 0.31308 55 A26 -0.09510 0.00018 -0.00005 0.35154 56 A27 -0.01822 0.01400 -0.00001 0.35393 57 A28 0.00850 -0.01606 -0.00003 0.35696 58 A29 0.01451 -0.00190 0.00008 0.36016 59 A30 0.02040 -0.01555 -0.00013 0.36621 60 A31 0.00180 0.00018 -0.00007 0.45882 61 A32 -0.03636 0.00513 0.00000 0.57723 62 A33 -0.00612 -0.00152 -0.00004 0.85771 63 A34 0.00412 -0.00467 0.00003 0.87455 64 A35 0.01712 0.01551 0.000001000.00000 65 A36 0.01138 -0.00399 0.000001000.00000 66 A37 -0.01194 -0.01613 0.000001000.00000 67 A38 0.00491 0.02299 0.000001000.00000 68 A39 -0.00238 -0.01561 0.000001000.00000 69 A40 -0.00431 0.00860 0.000001000.00000 70 A41 0.00206 0.00424 0.000001000.00000 71 A42 0.02482 -0.07030 0.000001000.00000 72 A43 -0.07320 -0.07630 0.000001000.00000 73 A44 -0.03253 0.01119 0.000001000.00000 74 A45 -0.07830 -0.10883 0.000001000.00000 75 A46 -0.03958 0.00780 0.000001000.00000 76 A47 -0.10573 -0.06511 0.000001000.00000 77 A48 0.00498 0.01080 0.000001000.00000 78 A49 0.03354 -0.05868 0.000001000.00000 79 A50 0.06487 -0.02072 0.000001000.00000 80 A51 -0.10057 -0.01735 0.000001000.00000 81 A52 -0.01409 0.01064 0.000001000.00000 82 A53 0.04930 0.03232 0.000001000.00000 83 A54 -0.00107 0.00936 0.000001000.00000 84 A55 0.02577 -0.02945 0.000001000.00000 85 A56 0.03522 0.04297 0.000001000.00000 86 A57 -0.06859 -0.01355 0.000001000.00000 87 A58 -0.03707 0.02820 0.000001000.00000 88 A59 -0.00013 0.03398 0.000001000.00000 89 D1 -0.00261 -0.05875 0.000001000.00000 90 D2 0.01012 -0.08268 0.000001000.00000 91 D3 -0.18494 -0.11457 0.000001000.00000 92 D4 0.00966 0.08594 0.000001000.00000 93 D5 0.00468 0.07515 0.000001000.00000 94 D6 -0.20079 -0.08520 0.000001000.00000 95 D7 -0.00619 0.11532 0.000001000.00000 96 D8 -0.01117 0.10452 0.000001000.00000 97 D9 -0.01608 0.06275 0.000001000.00000 98 D10 0.00128 0.02780 0.000001000.00000 99 D11 0.09026 -0.01440 0.000001000.00000 100 D12 0.01165 -0.00391 0.000001000.00000 101 D13 0.08024 0.00964 0.000001000.00000 102 D14 0.07182 0.02303 0.000001000.00000 103 D15 -0.00679 0.03352 0.000001000.00000 104 D16 0.06181 0.04707 0.000001000.00000 105 D17 -0.02652 -0.01204 0.000001000.00000 106 D18 0.02335 -0.03714 0.000001000.00000 107 D19 0.08932 -0.03605 0.000001000.00000 108 D20 0.02215 -0.17409 0.000001000.00000 109 D21 -0.02932 0.24872 0.000001000.00000 110 D22 0.02056 0.22363 0.000001000.00000 111 D23 0.08652 0.22472 0.000001000.00000 112 D24 0.01935 0.08667 0.000001000.00000 113 D25 -0.03688 0.03302 0.000001000.00000 114 D26 -0.01354 0.01521 0.000001000.00000 115 D27 -0.02959 -0.21966 0.000001000.00000 116 D28 -0.00626 -0.23747 0.000001000.00000 117 D29 -0.03119 0.01390 0.000001000.00000 118 D30 -0.02770 0.04585 0.000001000.00000 119 D31 -0.02603 0.03703 0.000001000.00000 120 D32 0.01533 0.00491 0.000001000.00000 121 D33 0.01882 0.03686 0.000001000.00000 122 D34 0.02049 0.02804 0.000001000.00000 123 D35 0.05878 0.04360 0.000001000.00000 124 D36 0.06227 0.07555 0.000001000.00000 125 D37 0.06394 0.06673 0.000001000.00000 126 D38 0.09720 -0.17979 0.000001000.00000 127 D39 0.10069 -0.14784 0.000001000.00000 128 D40 0.10236 -0.15666 0.000001000.00000 129 D41 0.13004 0.16295 0.000001000.00000 130 D42 -0.07624 -0.02117 0.000001000.00000 131 D43 -0.06106 -0.02946 0.000001000.00000 132 D44 0.19193 0.13858 0.000001000.00000 133 D45 -0.01435 -0.04554 0.000001000.00000 134 D46 0.00083 -0.05383 0.000001000.00000 135 D47 0.10453 0.11493 0.000001000.00000 136 D48 -0.10175 -0.06918 0.000001000.00000 137 D49 -0.08657 -0.07748 0.000001000.00000 138 D50 -0.05979 -0.11432 0.000001000.00000 139 D51 -0.15017 0.11313 0.000001000.00000 140 D52 0.02446 -0.02219 0.000001000.00000 141 D53 0.00165 -0.00192 0.000001000.00000 142 D54 -0.00572 -0.00004 0.000001000.00000 143 D55 -0.02853 0.02023 0.000001000.00000 144 D56 -0.00931 -0.01739 0.000001000.00000 145 D57 -0.03213 0.00288 0.000001000.00000 146 D58 -0.03033 0.01080 0.000001000.00000 147 D59 -0.05314 0.03107 0.000001000.00000 148 D60 0.00296 -0.02714 0.000001000.00000 149 D61 0.00788 -0.03740 0.000001000.00000 150 D62 0.00691 -0.01454 0.000001000.00000 151 D63 -0.01443 -0.00670 0.000001000.00000 152 D64 -0.00951 -0.01696 0.000001000.00000 153 D65 -0.01048 0.00590 0.000001000.00000 154 D66 -0.12973 0.00131 0.000001000.00000 155 D67 -0.12481 -0.00895 0.000001000.00000 156 D68 -0.12578 0.01391 0.000001000.00000 157 D69 -0.12846 -0.01015 0.000001000.00000 158 D70 -0.12354 -0.02041 0.000001000.00000 159 D71 -0.12451 0.00245 0.000001000.00000 160 D72 -0.05342 -0.04286 0.000001000.00000 161 D73 0.04015 -0.05324 0.000001000.00000 162 D74 -0.02282 -0.03380 0.000001000.00000 163 D75 -0.09481 -0.03471 0.000001000.00000 164 D76 -0.00124 -0.04509 0.000001000.00000 165 D77 -0.06421 -0.02565 0.000001000.00000 166 D78 0.01337 -0.03848 0.000001000.00000 167 D79 0.10694 -0.04887 0.000001000.00000 168 D80 0.04397 -0.02943 0.000001000.00000 169 D81 0.01482 -0.05354 0.000001000.00000 170 D82 0.00850 -0.03147 0.000001000.00000 171 D83 0.01906 0.00082 0.000001000.00000 172 D84 0.00998 -0.03183 0.000001000.00000 173 D85 0.00838 -0.03090 0.000001000.00000 174 D86 0.01448 0.02000 0.000001000.00000 175 D87 0.00540 -0.01265 0.000001000.00000 176 D88 0.00380 -0.01171 0.000001000.00000 177 D89 0.00848 0.01493 0.000001000.00000 178 D90 -0.00060 -0.01773 0.000001000.00000 179 D91 -0.00220 -0.01679 0.000001000.00000 180 D92 0.08671 -0.00643 0.000001000.00000 181 D93 0.09597 -0.03275 0.000001000.00000 182 D94 0.00715 -0.08732 0.000001000.00000 183 D95 -0.12377 -0.09603 0.000001000.00000 184 D96 0.14612 0.08171 0.000001000.00000 185 D97 0.01520 0.07300 0.000001000.00000 186 D98 -0.13678 -0.08575 0.000001000.00000 187 D99 -0.14633 -0.07564 0.000001000.00000 188 D100 0.09091 -0.02060 0.000001000.00000 189 D101 0.11017 -0.03351 0.000001000.00000 190 D102 -0.00150 -0.05295 0.000001000.00000 191 D103 -0.01106 -0.04003 0.000001000.00000 192 D104 0.01721 -0.05865 0.000001000.00000 193 D105 0.00766 -0.04573 0.000001000.00000 194 D106 -0.07855 -0.02120 0.000001000.00000 195 D107 -0.10501 -0.00708 0.000001000.00000 RFO step: Lambda0=2.489815248D-08 Lambda=-1.18426471D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00070993 RMS(Int)= 0.00000044 Iteration 2 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25847 0.00004 0.00000 0.00000 0.00000 2.25846 R2 2.26974 0.00003 0.00000 0.00016 0.00016 2.26990 R3 2.76022 -0.00005 0.00000 -0.00019 -0.00019 2.76002 R4 2.66580 -0.00023 0.00000 -0.00097 -0.00097 2.66483 R5 2.57479 0.00015 0.00000 0.00072 0.00072 2.57551 R6 2.88135 -0.00007 0.00000 -0.00013 -0.00013 2.88123 R7 2.92450 0.00001 0.00000 0.00011 0.00011 2.92462 R8 2.65289 -0.00005 0.00000 -0.00022 -0.00022 2.65267 R9 2.03315 -0.00002 0.00000 -0.00005 -0.00005 2.03310 R10 2.03831 0.00002 0.00000 0.00012 0.00012 2.03843 R11 2.91143 0.00000 0.00000 0.00002 0.00002 2.91145 R12 2.86793 0.00002 0.00000 0.00014 0.00014 2.86807 R13 3.73232 -0.00002 0.00000 -0.00036 -0.00036 3.73196 R14 2.73733 0.00002 0.00000 0.00023 0.00023 2.73756 R15 2.03675 0.00004 0.00000 0.00017 0.00017 2.03692 R16 2.94986 -0.00001 0.00000 0.00002 0.00002 2.94988 R17 3.12355 -0.00003 0.00000 -0.00076 -0.00076 3.12279 R18 4.01025 0.00000 0.00000 -0.00011 -0.00011 4.01015 R19 2.02742 -0.00001 0.00000 -0.00002 -0.00002 2.02740 R20 4.73834 0.00001 0.00000 0.00016 0.00016 4.73850 R21 4.82609 0.00001 0.00000 -0.00002 -0.00002 4.82608 R22 2.04724 0.00001 0.00000 0.00003 0.00003 2.04727 R23 2.04524 0.00000 0.00000 0.00001 0.00001 2.04525 R24 2.95359 -0.00001 0.00000 -0.00011 -0.00011 2.95348 R25 2.04454 0.00000 0.00000 0.00002 0.00002 2.04456 R26 2.04683 -0.00001 0.00000 -0.00003 -0.00003 2.04681 R27 3.41107 0.00005 0.00000 0.00017 0.00017 3.41124 R28 2.74288 0.00005 0.00000 0.00016 0.00016 2.74304 R29 2.05263 0.00004 0.00000 0.00026 0.00026 2.05289 A1 2.07613 -0.00001 0.00000 0.00001 0.00001 2.07615 A2 2.37964 -0.00003 0.00000 -0.00010 -0.00010 2.37954 A3 1.82639 0.00004 0.00000 0.00011 0.00011 1.82649 A4 2.16948 0.00002 0.00000 -0.00014 -0.00014 2.16934 A5 2.24319 0.00005 0.00000 0.00031 0.00031 2.24350 A6 1.87028 -0.00006 0.00000 -0.00018 -0.00018 1.87010 A7 1.95136 -0.00001 0.00000 -0.00002 -0.00002 1.95134 A8 1.99718 -0.00001 0.00000 0.00010 0.00010 1.99728 A9 2.11278 0.00001 0.00000 0.00007 0.00007 2.11285 A10 2.11448 0.00000 0.00000 0.00002 0.00002 2.11450 A11 1.94899 0.00001 0.00000 0.00005 0.00005 1.94904 A12 1.92780 0.00001 0.00000 0.00031 0.00031 1.92811 A13 1.67721 -0.00001 0.00000 -0.00002 -0.00002 1.67719 A14 0.67769 -0.00003 0.00000 -0.00011 -0.00011 0.67757 A15 1.96478 0.00000 0.00000 -0.00010 -0.00010 1.96469 A16 1.98123 0.00001 0.00000 0.00030 0.00030 1.98153 A17 1.94490 -0.00001 0.00000 -0.00052 -0.00052 1.94438 A18 2.36386 -0.00001 0.00000 0.00003 0.00003 2.36388 A19 2.00335 0.00001 0.00000 -0.00001 -0.00001 2.00334 A20 1.89484 0.00000 0.00000 -0.00036 -0.00036 1.89448 A21 1.89001 -0.00001 0.00000 0.00004 0.00004 1.89004 A22 2.39042 0.00000 0.00000 0.00014 0.00014 2.39056 A23 1.97309 -0.00002 0.00000 -0.00041 -0.00041 1.97268 A24 1.92283 0.00001 0.00000 0.00043 0.00043 1.92326 A25 1.76308 0.00001 0.00000 0.00037 0.00037 1.76345 A26 1.41468 0.00001 0.00000 0.00048 0.00048 1.41516 A27 2.00086 0.00002 0.00000 -0.00004 -0.00004 2.00082 A28 2.11144 -0.00001 0.00000 -0.00001 -0.00001 2.11142 A29 2.14523 -0.00002 0.00000 -0.00002 -0.00002 2.14520 A30 1.88190 -0.00001 0.00000 0.00003 0.00003 1.88193 A31 1.90541 0.00001 0.00000 -0.00011 -0.00011 1.90530 A32 1.93469 0.00000 0.00000 0.00000 0.00000 1.93469 A33 1.87828 0.00000 0.00000 0.00002 0.00002 1.87830 A34 1.93177 0.00002 0.00000 0.00012 0.00012 1.93189 A35 1.93019 -0.00001 0.00000 -0.00006 -0.00006 1.93013 A36 1.92596 0.00001 0.00000 0.00003 0.00003 1.92599 A37 1.89638 0.00001 0.00000 -0.00034 -0.00034 1.89604 A38 1.91504 -0.00001 0.00000 0.00029 0.00029 1.91533 A39 1.92448 -0.00001 0.00000 -0.00017 -0.00017 1.92430 A40 1.91848 0.00000 0.00000 0.00018 0.00018 1.91866 A41 1.88287 0.00000 0.00000 0.00002 0.00002 1.88289 A42 2.30719 -0.00003 0.00000 -0.00014 -0.00014 2.30705 A43 1.56246 0.00001 0.00000 0.00026 0.00026 1.56273 A44 1.94923 0.00003 0.00000 0.00033 0.00033 1.94956 A45 1.26286 -0.00003 0.00000 -0.00022 -0.00022 1.26264 A46 1.98327 -0.00001 0.00000 -0.00014 -0.00014 1.98313 A47 3.51169 0.00004 0.00000 0.00059 0.00059 3.51229 A48 1.66036 0.00001 0.00000 0.00017 0.00017 1.66054 A49 0.82163 0.00000 0.00000 0.00008 0.00008 0.82171 A50 0.99665 0.00001 0.00000 0.00017 0.00017 0.99682 A51 2.12069 0.00000 0.00000 0.00030 0.00030 2.12099 A52 1.79343 0.00001 0.00000 -0.00003 -0.00003 1.79340 A53 1.89744 -0.00002 0.00000 -0.00076 -0.00076 1.89667 A54 1.89967 0.00000 0.00000 0.00016 0.00016 1.89983 A55 1.73628 0.00000 0.00000 0.00024 0.00024 1.73652 A56 3.69087 -0.00001 0.00000 -0.00080 -0.00080 3.69008 A57 4.12113 -0.00001 0.00000 0.00027 0.00027 4.12140 A58 0.87610 -0.00001 0.00000 -0.00031 -0.00031 0.87579 A59 1.12582 0.00000 0.00000 -0.00005 -0.00005 1.12576 D1 3.07819 0.00002 0.00000 0.00106 0.00106 3.07925 D2 -0.02257 0.00001 0.00000 0.00068 0.00068 -0.02189 D3 -0.42991 -0.00002 0.00000 -0.00039 -0.00039 -0.43030 D4 -1.57093 -0.00001 0.00000 -0.00041 -0.00041 -1.57134 D5 3.05189 -0.00002 0.00000 -0.00058 -0.00058 3.05131 D6 2.65992 0.00000 0.00000 0.00010 0.00010 2.66002 D7 1.51889 0.00002 0.00000 0.00009 0.00009 1.51898 D8 -0.14147 0.00001 0.00000 -0.00008 -0.00008 -0.14156 D9 -2.99782 0.00000 0.00000 -0.00113 -0.00113 -2.99895 D10 0.16567 -0.00002 0.00000 -0.00098 -0.00098 0.16469 D11 0.80231 0.00001 0.00000 0.00071 0.00071 0.80301 D12 2.92838 0.00001 0.00000 0.00108 0.00108 2.92946 D13 -1.19275 0.00002 0.00000 0.00082 0.00082 -1.19194 D14 -2.36241 0.00002 0.00000 0.00054 0.00054 -2.36186 D15 -0.23633 0.00003 0.00000 0.00092 0.00092 -0.23541 D16 1.92572 0.00004 0.00000 0.00065 0.00065 1.92637 D17 3.06592 -0.00002 0.00000 -0.00008 -0.00008 3.06584 D18 0.86523 -0.00002 0.00000 -0.00023 -0.00023 0.86501 D19 -1.15238 -0.00001 0.00000 0.00027 0.00027 -1.15211 D20 -1.55276 -0.00002 0.00000 0.00008 0.00008 -1.55268 D21 0.28197 -0.00002 0.00000 -0.00063 -0.00063 0.28134 D22 -1.91872 -0.00003 0.00000 -0.00078 -0.00078 -1.91950 D23 2.34685 -0.00001 0.00000 -0.00029 -0.00029 2.34657 D24 1.94647 -0.00002 0.00000 -0.00047 -0.00047 1.94600 D25 0.12148 0.00001 0.00000 -0.00026 -0.00026 0.12122 D26 3.02840 0.00000 0.00000 -0.00060 -0.00060 3.02780 D27 2.90505 0.00001 0.00000 0.00030 0.00030 2.90535 D28 -0.47121 0.00001 0.00000 -0.00004 -0.00004 -0.47125 D29 -0.85548 0.00002 0.00000 0.00140 0.00140 -0.85408 D30 -2.96740 0.00002 0.00000 0.00181 0.00181 -2.96559 D31 1.26103 0.00002 0.00000 0.00183 0.00183 1.26285 D32 -3.04728 0.00001 0.00000 0.00117 0.00117 -3.04612 D33 1.12398 0.00001 0.00000 0.00158 0.00158 1.12556 D34 -0.93077 0.00001 0.00000 0.00159 0.00159 -0.92918 D35 0.98686 0.00001 0.00000 0.00128 0.00128 0.98814 D36 -1.12507 0.00001 0.00000 0.00169 0.00169 -1.12337 D37 3.10337 0.00001 0.00000 0.00170 0.00170 3.10507 D38 -0.22241 -0.00001 0.00000 0.00157 0.00157 -0.22084 D39 -2.33433 -0.00001 0.00000 0.00199 0.00199 -2.33234 D40 1.89410 -0.00001 0.00000 0.00200 0.00200 1.89610 D41 -1.55040 0.00000 0.00000 -0.00031 -0.00031 -1.55071 D42 -0.28442 0.00001 0.00000 -0.00006 -0.00006 -0.28448 D43 1.24592 0.00000 0.00000 -0.00005 -0.00005 1.24587 D44 0.48880 0.00000 0.00000 -0.00016 -0.00016 0.48864 D45 1.75478 0.00001 0.00000 0.00009 0.00009 1.75487 D46 -2.99806 0.00001 0.00000 0.00010 0.00010 -2.99797 D47 2.72909 0.00000 0.00000 -0.00049 -0.00049 2.72859 D48 -2.28812 0.00001 0.00000 -0.00024 -0.00024 -2.28837 D49 -0.75778 0.00000 0.00000 -0.00023 -0.00023 -0.75801 D50 2.68042 -0.00001 0.00000 -0.00018 -0.00018 2.68024 D51 1.59586 0.00001 0.00000 -0.00067 -0.00067 1.59519 D52 3.00349 0.00002 0.00000 0.00078 0.00078 3.00427 D53 0.10166 0.00002 0.00000 0.00112 0.00112 0.10279 D54 -1.05283 0.00001 0.00000 -0.00008 -0.00008 -1.05291 D55 2.32853 0.00001 0.00000 0.00027 0.00027 2.32880 D56 0.84722 0.00001 0.00000 0.00020 0.00020 0.84742 D57 -2.05461 0.00001 0.00000 0.00054 0.00054 -2.05406 D58 0.63764 0.00001 0.00000 0.00032 0.00032 0.63795 D59 -2.26419 0.00002 0.00000 0.00067 0.00067 -2.26352 D60 3.09763 0.00000 0.00000 0.00148 0.00148 3.09911 D61 -1.14980 0.00000 0.00000 0.00146 0.00146 -1.14834 D62 0.98062 -0.00001 0.00000 0.00131 0.00131 0.98193 D63 -0.94156 0.00000 0.00000 0.00086 0.00086 -0.94070 D64 1.09419 0.00000 0.00000 0.00085 0.00085 1.09504 D65 -3.05857 -0.00001 0.00000 0.00070 0.00070 -3.05787 D66 1.11242 0.00001 0.00000 0.00140 0.00140 1.11382 D67 -3.13501 0.00001 0.00000 0.00138 0.00138 -3.13363 D68 -1.00459 0.00000 0.00000 0.00123 0.00123 -1.00336 D69 0.71196 0.00000 0.00000 0.00122 0.00122 0.71318 D70 2.74772 0.00000 0.00000 0.00120 0.00120 2.74892 D71 -1.40505 -0.00001 0.00000 0.00105 0.00105 -1.40400 D72 1.35077 0.00001 0.00000 0.00039 0.00039 1.35115 D73 -0.72391 0.00000 0.00000 0.00007 0.00007 -0.72384 D74 -2.85649 -0.00001 0.00000 -0.00024 -0.00024 -2.85673 D75 -0.85325 0.00000 0.00000 0.00008 0.00008 -0.85317 D76 -2.92793 -0.00001 0.00000 -0.00023 -0.00023 -2.92816 D77 1.22268 -0.00002 0.00000 -0.00055 -0.00055 1.22213 D78 -2.94356 0.00001 0.00000 0.00017 0.00017 -2.94339 D79 1.26495 0.00000 0.00000 -0.00015 -0.00015 1.26480 D80 -0.86763 -0.00001 0.00000 -0.00046 -0.00046 -0.86809 D81 0.40203 -0.00001 0.00000 -0.00029 -0.00029 0.40173 D82 2.28142 -0.00001 0.00000 -0.00029 -0.00029 2.28113 D83 -0.02533 -0.00002 0.00000 -0.00185 -0.00185 -0.02717 D84 2.06976 -0.00001 0.00000 -0.00236 -0.00236 2.06739 D85 -2.13979 -0.00001 0.00000 -0.00234 -0.00234 -2.14213 D86 -2.11269 -0.00001 0.00000 -0.00197 -0.00197 -2.11466 D87 -0.01761 0.00000 0.00000 -0.00248 -0.00248 -0.02009 D88 2.05603 0.00000 0.00000 -0.00246 -0.00246 2.05357 D89 2.09055 -0.00001 0.00000 -0.00203 -0.00203 2.08852 D90 -2.09755 0.00000 0.00000 -0.00255 -0.00255 -2.10009 D91 -0.02391 0.00000 0.00000 -0.00252 -0.00252 -0.02643 D92 2.35667 -0.00003 0.00000 -0.00020 -0.00020 2.35647 D93 1.88604 -0.00002 0.00000 -0.00010 -0.00010 1.88594 D94 0.23181 -0.00001 0.00000 -0.00043 -0.00043 0.23139 D95 2.50157 0.00000 0.00000 0.00001 0.00001 2.50158 D96 -2.63654 0.00000 0.00000 -0.00056 -0.00056 -2.63709 D97 -0.36678 0.00001 0.00000 -0.00012 -0.00012 -0.36690 D98 2.31620 0.00001 0.00000 0.00017 0.00017 2.31638 D99 2.11003 0.00001 0.00000 0.00035 0.00035 2.11039 D100 2.68387 0.00000 0.00000 -0.00038 -0.00038 2.68349 D101 2.44121 0.00000 0.00000 -0.00027 -0.00027 2.44094 D102 -1.60581 -0.00002 0.00000 -0.00018 -0.00018 -1.60599 D103 -1.93010 -0.00001 0.00000 0.00002 0.00002 -1.93008 D104 -1.85070 -0.00001 0.00000 -0.00008 -0.00008 -1.85079 D105 -2.17499 -0.00001 0.00000 0.00012 0.00012 -2.17487 D106 2.23444 -0.00001 0.00000 0.00012 0.00012 2.23456 D107 1.80077 -0.00001 0.00000 0.00025 0.00025 1.80103 Item Value Threshold Converged? Maximum Force 0.000231 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.004541 0.001800 NO RMS Displacement 0.000710 0.001200 YES Predicted change in Energy=-5.796626D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.508984 0.980544 -1.443837 2 8 0 0.496641 5.475093 -1.023976 3 6 0 0.922055 4.375210 -0.795702 4 6 0 0.836357 2.048878 -1.019784 5 8 0 0.186542 3.215389 -1.292712 6 6 0 4.060408 3.887691 -1.264992 7 6 0 3.455386 4.385976 0.069492 8 6 0 3.500502 1.758559 -0.306917 9 6 0 4.139587 2.491004 -1.381019 10 1 0 4.671443 4.532149 -1.872289 11 1 0 4.444359 2.029707 -2.300439 12 1 0 3.442588 0.692970 -0.458621 13 1 0 3.484551 5.461762 0.143005 14 6 0 4.190523 2.147186 1.038292 15 1 0 3.676183 1.626878 1.837308 16 1 0 5.214857 1.797946 1.026076 17 6 0 4.139531 3.692965 1.263375 18 1 0 3.582386 3.922443 2.161991 19 1 0 5.143095 4.081542 1.385944 20 6 0 2.062409 3.832367 -0.168419 21 1 0 2.923977 3.847170 -1.754624 22 6 0 1.988498 2.385418 -0.079594 23 1 0 1.769004 1.972791 0.901070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.514134 0.000000 3 C 3.480583 1.201179 0.000000 4 C 1.195128 3.443019 2.338670 0.000000 5 O 2.263038 2.296659 1.460542 1.362900 0.000000 6 C 4.593049 3.908756 3.210478 3.719660 3.931869 7 C 4.750622 3.337067 2.677021 3.675304 3.729774 8 C 3.293490 4.832182 3.705962 2.773109 3.751863 9 C 3.932774 4.722640 3.774299 3.352208 4.019838 10 H 5.488491 4.363227 3.904046 4.647719 4.710000 11 H 4.161933 5.393006 4.491351 3.828593 4.533250 12 H 3.107955 5.645081 4.474997 2.990959 4.202397 13 H 5.608331 3.207745 2.937372 4.473566 4.240794 14 C 4.590833 5.382628 4.360104 3.936467 4.754630 15 H 4.605954 5.753711 4.698008 4.050391 4.949544 16 H 5.377160 6.323423 5.328161 4.839398 5.715756 17 C 5.278929 4.656028 3.880387 4.338985 4.731572 18 H 5.576967 4.699247 4.003786 4.601587 4.895574 19 H 6.252906 5.416570 4.760567 5.335470 5.700249 20 C 3.488942 2.425316 1.410166 2.325696 2.272350 21 H 3.761160 3.012630 2.281676 2.851667 2.847114 22 C 2.454341 3.558594 2.368413 1.524679 2.325415 23 H 2.840914 4.194142 3.060714 2.136656 2.976729 6 7 8 9 10 6 C 0.000000 7 C 1.547640 0.000000 8 C 2.400959 2.654626 0.000000 9 C 1.403733 2.482546 1.448655 0.000000 10 H 1.075871 2.295795 3.393272 2.165754 0.000000 11 H 2.161405 3.485203 2.222278 1.072853 2.548940 12 H 3.352339 3.730598 1.077891 2.137651 4.271749 13 H 2.189010 1.078689 3.730468 3.402517 2.516803 14 C 2.889880 2.547779 1.561009 2.444151 3.793523 15 H 3.857871 3.284287 2.155436 3.364385 4.815833 16 H 3.308893 3.272413 2.171965 2.725920 4.021403 17 C 2.537088 1.540673 2.572178 2.904743 3.289308 18 H 3.460336 2.146984 3.283992 3.861659 4.222937 19 H 2.870061 2.161964 3.310610 3.345583 3.322888 20 C 2.279810 1.517718 2.527444 2.753965 3.193732 21 H 1.238086 1.974869 2.605865 1.859160 1.880606 22 C 2.820427 2.485200 1.652508 2.516355 3.875617 23 H 3.689065 3.059226 2.122078 3.331087 4.760881 11 12 13 14 15 11 H 0.000000 12 H 2.486504 0.000000 13 H 4.320954 4.806776 0.000000 14 C 3.350427 2.216957 3.505189 0.000000 15 H 4.227684 2.489586 4.196870 1.083371 0.000000 16 H 3.422438 2.562466 4.146965 1.082302 1.747821 17 C 3.944631 3.528593 2.193825 1.562912 2.193811 18 H 4.923284 4.161327 2.540744 2.187251 2.320309 19 H 4.276409 4.216226 2.490115 2.184030 2.894984 20 C 3.669983 3.441646 2.185040 2.970666 3.389895 21 H 2.431594 3.449284 2.553849 3.506347 4.289229 22 C 3.330156 2.263277 3.428063 2.480995 2.664240 23 H 4.172580 2.507506 3.961147 2.431666 2.152563 16 17 18 19 20 16 H 0.000000 17 C 2.191742 0.000000 18 H 2.910112 1.081934 0.000000 19 H 2.312891 1.083123 1.750250 0.000000 20 C 3.937462 2.526638 2.783747 3.459589 0.000000 21 H 4.144845 3.257248 3.972284 3.852607 1.805149 22 C 3.460783 2.853101 3.150813 3.869899 1.451556 23 H 3.452550 2.951214 2.946085 4.008294 2.165160 21 22 23 21 H 0.000000 22 C 2.411963 0.000000 23 H 3.449633 1.086342 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.933105 2.296450 0.052113 2 8 0 -2.118179 -2.213073 -0.033715 3 6 0 -1.559639 -1.157412 -0.161951 4 6 0 -1.551717 1.181187 -0.145530 5 8 0 -2.339590 0.072791 -0.054903 6 6 0 1.213482 -0.762900 1.406910 7 6 0 1.106355 -1.353890 -0.019429 8 6 0 1.201578 1.292533 0.166080 9 6 0 1.346161 0.633937 1.448245 10 1 0 1.509951 -1.375037 2.240513 11 1 0 1.324661 1.163265 2.381178 12 1 0 1.169884 2.368975 0.212074 13 1 0 1.081927 -2.432178 -0.003043 14 6 0 2.307182 0.754771 -0.795793 15 1 0 2.161740 1.221917 -1.762392 16 1 0 3.277954 1.059936 -0.427211 17 6 0 2.229823 -0.801483 -0.917392 18 1 0 2.026585 -1.087569 -1.940832 19 1 0 3.177029 -1.241762 -0.630841 20 6 0 -0.232253 -0.722449 -0.355403 21 1 0 -0.017147 -0.630056 1.434501 22 6 0 -0.162606 0.712337 -0.564096 23 1 0 0.024212 1.043389 -1.581761 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2828355 0.8365884 0.6267136 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.2620693578 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.82D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\final project\Dielsalder_react_prod_ENDO_Qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000066 -0.000036 -0.000076 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.538797713 A.U. after 11 cycles NFock= 11 Conv=0.64D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000007071 0.000006254 0.000022574 2 8 0.000003167 -0.000010036 -0.000012223 3 6 -0.000090195 0.000022570 -0.000009853 4 6 -0.000020195 0.000090555 -0.000061242 5 8 0.000030487 -0.000078828 -0.000002505 6 6 0.000054970 0.000015312 0.000043961 7 6 -0.000010197 0.000023320 -0.000010484 8 6 0.000026798 -0.000045799 -0.000019755 9 6 -0.000018095 -0.000033905 0.000004532 10 1 -0.000028134 0.000007809 -0.000022578 11 1 0.000005171 -0.000002103 -0.000001248 12 1 0.000001805 0.000021830 -0.000000407 13 1 -0.000000963 -0.000020317 0.000009912 14 6 0.000008250 0.000011086 -0.000004016 15 1 -0.000000735 0.000001747 -0.000004570 16 1 -0.000001089 -0.000002178 0.000002488 17 6 -0.000016362 -0.000012096 0.000008575 18 1 0.000003713 0.000002868 -0.000000842 19 1 0.000001469 0.000000314 -0.000000859 20 6 0.000069698 0.000012584 0.000095299 21 1 0.000017943 -0.000017709 -0.000066824 22 6 -0.000061862 0.000021376 0.000051861 23 1 0.000031428 -0.000014653 -0.000021795 ------------------------------------------------------------------- Cartesian Forces: Max 0.000095299 RMS 0.000032022 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000082218 RMS 0.000011487 Search for a saddle point. Step number 132 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 106 109 110 111 112 114 115 117 118 119 121 122 123 124 125 128 129 130 131 132 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01673 -0.00058 0.00455 0.00705 0.00824 Eigenvalues --- 0.01414 0.01729 0.01784 0.01997 0.02573 Eigenvalues --- 0.02691 0.02877 0.03041 0.03329 0.03718 Eigenvalues --- 0.03990 0.04214 0.04334 0.04454 0.04583 Eigenvalues --- 0.05114 0.05489 0.05961 0.06195 0.06744 Eigenvalues --- 0.06854 0.07761 0.08058 0.08510 0.10812 Eigenvalues --- 0.11254 0.11698 0.12177 0.12693 0.13363 Eigenvalues --- 0.16154 0.16776 0.18614 0.19525 0.21073 Eigenvalues --- 0.23583 0.23889 0.24290 0.26040 0.26451 Eigenvalues --- 0.27770 0.28271 0.28337 0.29644 0.29659 Eigenvalues --- 0.30065 0.30577 0.30738 0.31340 0.35181 Eigenvalues --- 0.35409 0.35700 0.36074 0.36704 0.45926 Eigenvalues --- 0.57720 0.85778 0.874571000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R27 D21 D28 D23 D22 1 0.48601 0.25650 -0.24277 0.23606 0.23504 D27 D38 D20 D40 D39 1 -0.22668 -0.19036 -0.17459 -0.16887 -0.15997 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00099 0.00300 0.00001 -0.01673 2 R2 0.00072 0.00933 -0.00002 -0.00058 3 R3 -0.02412 0.03215 0.00001 0.00455 4 R4 0.01059 -0.04839 0.00000 0.00705 5 R5 -0.01766 -0.00789 0.00000 0.00824 6 R6 0.00266 0.01118 0.00000 0.01414 7 R7 -0.00860 -0.01296 -0.00001 0.01729 8 R8 -0.02316 0.07257 0.00000 0.01784 9 R9 0.00078 0.00700 -0.00001 0.01997 10 R10 -0.00803 0.00688 -0.00001 0.02573 11 R11 0.00422 -0.00748 0.00000 0.02691 12 R12 -0.02605 -0.01887 0.00001 0.02877 13 R13 -0.24324 0.04896 -0.00001 0.03041 14 R14 -0.00817 -0.05075 0.00000 0.03329 15 R15 0.01151 0.00745 -0.00001 0.03718 16 R16 -0.04098 0.00823 0.00000 0.03990 17 R17 -0.21961 0.05991 0.00000 0.04214 18 R18 -0.17536 0.01501 0.00001 0.04334 19 R19 0.00092 0.00384 0.00001 0.04454 20 R20 -0.27699 0.00961 0.00002 0.04583 21 R21 -0.23277 -0.08247 0.00000 0.05114 22 R22 0.00161 0.00016 -0.00001 0.05489 23 R23 0.00167 -0.00031 0.00002 0.05961 24 R24 -0.05410 0.00491 -0.00002 0.06195 25 R25 0.00167 -0.00080 0.00001 0.06744 26 R26 0.00163 0.00017 -0.00002 0.06854 27 R27 -0.05123 0.48601 0.00000 0.07761 28 R28 0.07870 -0.02426 0.00000 0.08058 29 R29 -0.04127 0.00767 0.00001 0.08510 30 A1 -0.01395 -0.01257 0.00003 0.10812 31 A2 -0.01261 0.00817 0.00000 0.11254 32 A3 0.02594 0.00598 0.00002 0.11698 33 A4 -0.01306 0.01576 0.00000 0.12177 34 A5 -0.00601 -0.00696 0.00001 0.12693 35 A6 0.01868 -0.00783 0.00002 0.13363 36 A7 -0.00039 -0.00960 0.00003 0.16154 37 A8 -0.02114 -0.03085 -0.00007 0.16776 38 A9 0.02105 -0.01002 -0.00001 0.18614 39 A10 0.00116 -0.04802 0.00002 0.19525 40 A11 -0.01990 -0.01737 0.00003 0.21073 41 A12 -0.00039 0.03847 0.00000 0.23583 42 A13 0.12271 0.01192 -0.00002 0.23889 43 A14 0.10249 -0.13091 0.00000 0.24290 44 A15 -0.02637 0.00391 -0.00002 0.26040 45 A16 0.05325 -0.01835 0.00006 0.26451 46 A17 -0.11091 -0.01624 -0.00001 0.27770 47 A18 0.04821 0.04693 0.00002 0.28271 48 A19 -0.01802 0.00425 0.00001 0.28337 49 A20 0.04736 0.01354 0.00000 0.29644 50 A21 0.13495 -0.02373 -0.00003 0.29659 51 A22 0.14691 -0.01490 0.00000 0.30065 52 A23 -0.04146 0.00262 -0.00004 0.30577 53 A24 -0.04436 0.00864 0.00000 0.30738 54 A25 -0.07697 -0.00809 0.00003 0.31340 55 A26 -0.09508 0.00127 0.00001 0.35181 56 A27 -0.01821 0.01393 0.00000 0.35409 57 A28 0.00849 -0.01640 0.00000 0.35700 58 A29 0.01452 -0.00114 -0.00003 0.36074 59 A30 0.02040 -0.01342 0.00004 0.36704 60 A31 0.00179 -0.00109 0.00004 0.45926 61 A32 -0.03635 0.00408 0.00000 0.57720 62 A33 -0.00612 -0.00114 0.00002 0.85778 63 A34 0.00412 -0.00260 -0.00001 0.87457 64 A35 0.01710 0.01336 0.000001000.00000 65 A36 0.01140 -0.00338 0.000001000.00000 66 A37 -0.01193 -0.01485 0.000001000.00000 67 A38 0.00489 0.02143 0.000001000.00000 68 A39 -0.00236 -0.01532 0.000001000.00000 69 A40 -0.00434 0.00778 0.000001000.00000 70 A41 0.00207 0.00443 0.000001000.00000 71 A42 0.02486 -0.07375 0.000001000.00000 72 A43 -0.07321 -0.07021 0.000001000.00000 73 A44 -0.03255 0.01750 0.000001000.00000 74 A45 -0.07828 -0.10917 0.000001000.00000 75 A46 -0.03957 0.00832 0.000001000.00000 76 A47 -0.10576 -0.05270 0.000001000.00000 77 A48 0.00493 0.01689 0.000001000.00000 78 A49 0.03353 -0.05855 0.000001000.00000 79 A50 0.06486 -0.02062 0.000001000.00000 80 A51 -0.10059 -0.01320 0.000001000.00000 81 A52 -0.01406 0.01105 0.000001000.00000 82 A53 0.04932 0.02508 0.000001000.00000 83 A54 -0.00107 0.01057 0.000001000.00000 84 A55 0.02577 -0.02640 0.000001000.00000 85 A56 0.03527 0.03614 0.000001000.00000 86 A57 -0.06857 -0.00806 0.000001000.00000 87 A58 -0.03706 0.02382 0.000001000.00000 88 A59 -0.00011 0.03040 0.000001000.00000 89 D1 -0.00264 -0.04642 0.000001000.00000 90 D2 0.01009 -0.07854 0.000001000.00000 91 D3 -0.18491 -0.11299 0.000001000.00000 92 D4 0.00963 0.08041 0.000001000.00000 93 D5 0.00471 0.06352 0.000001000.00000 94 D6 -0.20078 -0.07305 0.000001000.00000 95 D7 -0.00623 0.12035 0.000001000.00000 96 D8 -0.01116 0.10346 0.000001000.00000 97 D9 -0.01605 0.06513 0.000001000.00000 98 D10 0.00130 0.02187 0.000001000.00000 99 D11 0.09028 -0.02216 0.000001000.00000 100 D12 0.01162 -0.00700 0.000001000.00000 101 D13 0.08019 0.00106 0.000001000.00000 102 D14 0.07185 0.02391 0.000001000.00000 103 D15 -0.00681 0.03907 0.000001000.00000 104 D16 0.06176 0.04713 0.000001000.00000 105 D17 -0.02650 -0.01416 0.000001000.00000 106 D18 0.02337 -0.03563 0.000001000.00000 107 D19 0.08931 -0.03460 0.000001000.00000 108 D20 0.02215 -0.17459 0.000001000.00000 109 D21 -0.02929 0.25650 0.000001000.00000 110 D22 0.02058 0.23504 0.000001000.00000 111 D23 0.08652 0.23606 0.000001000.00000 112 D24 0.01935 0.09608 0.000001000.00000 113 D25 -0.03686 0.03570 0.000001000.00000 114 D26 -0.01353 0.01961 0.000001000.00000 115 D27 -0.02959 -0.22668 0.000001000.00000 116 D28 -0.00626 -0.24277 0.000001000.00000 117 D29 -0.03120 0.00948 0.000001000.00000 118 D30 -0.02774 0.03987 0.000001000.00000 119 D31 -0.02607 0.03097 0.000001000.00000 120 D32 0.01534 -0.00047 0.000001000.00000 121 D33 0.01880 0.02992 0.000001000.00000 122 D34 0.02047 0.02102 0.000001000.00000 123 D35 0.05873 0.03517 0.000001000.00000 124 D36 0.06219 0.06556 0.000001000.00000 125 D37 0.06387 0.05666 0.000001000.00000 126 D38 0.09722 -0.19036 0.000001000.00000 127 D39 0.10068 -0.15997 0.000001000.00000 128 D40 0.10235 -0.16887 0.000001000.00000 129 D41 0.13001 0.15181 0.000001000.00000 130 D42 -0.07624 -0.02142 0.000001000.00000 131 D43 -0.06105 -0.02631 0.000001000.00000 132 D44 0.19192 0.13219 0.000001000.00000 133 D45 -0.01433 -0.04105 0.000001000.00000 134 D46 0.00086 -0.04594 0.000001000.00000 135 D47 0.10455 0.10804 0.000001000.00000 136 D48 -0.10171 -0.06520 0.000001000.00000 137 D49 -0.08652 -0.07009 0.000001000.00000 138 D50 -0.05978 -0.11667 0.000001000.00000 139 D51 -0.15017 0.11801 0.000001000.00000 140 D52 0.02442 -0.02355 0.000001000.00000 141 D53 0.00161 -0.00487 0.000001000.00000 142 D54 -0.00572 -0.00533 0.000001000.00000 143 D55 -0.02853 0.01335 0.000001000.00000 144 D56 -0.00934 -0.01946 0.000001000.00000 145 D57 -0.03215 -0.00078 0.000001000.00000 146 D58 -0.03032 0.00482 0.000001000.00000 147 D59 -0.05313 0.02350 0.000001000.00000 148 D60 0.00294 -0.02180 0.000001000.00000 149 D61 0.00786 -0.03111 0.000001000.00000 150 D62 0.00688 -0.01248 0.000001000.00000 151 D63 -0.01447 -0.00316 0.000001000.00000 152 D64 -0.00955 -0.01247 0.000001000.00000 153 D65 -0.01052 0.00616 0.000001000.00000 154 D66 -0.12977 0.00343 0.000001000.00000 155 D67 -0.12485 -0.00588 0.000001000.00000 156 D68 -0.12582 0.01275 0.000001000.00000 157 D69 -0.12849 -0.00810 0.000001000.00000 158 D70 -0.12357 -0.01741 0.000001000.00000 159 D71 -0.12454 0.00122 0.000001000.00000 160 D72 -0.05346 -0.03443 0.000001000.00000 161 D73 0.04016 -0.04947 0.000001000.00000 162 D74 -0.02283 -0.03006 0.000001000.00000 163 D75 -0.09486 -0.02908 0.000001000.00000 164 D76 -0.00123 -0.04413 0.000001000.00000 165 D77 -0.06422 -0.02472 0.000001000.00000 166 D78 0.01336 -0.03153 0.000001000.00000 167 D79 0.10698 -0.04657 0.000001000.00000 168 D80 0.04399 -0.02716 0.000001000.00000 169 D81 0.01479 -0.04707 0.000001000.00000 170 D82 0.00852 -0.02835 0.000001000.00000 171 D83 0.01911 0.00257 0.000001000.00000 172 D84 0.01005 -0.02790 0.000001000.00000 173 D85 0.00844 -0.02707 0.000001000.00000 174 D86 0.01452 0.01841 0.000001000.00000 175 D87 0.00546 -0.01206 0.000001000.00000 176 D88 0.00386 -0.01122 0.000001000.00000 177 D89 0.00853 0.01292 0.000001000.00000 178 D90 -0.00053 -0.01755 0.000001000.00000 179 D91 -0.00213 -0.01672 0.000001000.00000 180 D92 0.08673 -0.01294 0.000001000.00000 181 D93 0.09597 -0.03808 0.000001000.00000 182 D94 0.00717 -0.08866 0.000001000.00000 183 D95 -0.12379 -0.09139 0.000001000.00000 184 D96 0.14615 0.07085 0.000001000.00000 185 D97 0.01519 0.06812 0.000001000.00000 186 D98 -0.13680 -0.07874 0.000001000.00000 187 D99 -0.14635 -0.06979 0.000001000.00000 188 D100 0.09092 -0.02597 0.000001000.00000 189 D101 0.11017 -0.03840 0.000001000.00000 190 D102 -0.00150 -0.05768 0.000001000.00000 191 D103 -0.01105 -0.04509 0.000001000.00000 192 D104 0.01721 -0.06325 0.000001000.00000 193 D105 0.00765 -0.05066 0.000001000.00000 194 D106 -0.07856 -0.01811 0.000001000.00000 195 D107 -0.10501 -0.00652 0.000001000.00000 RFO step: Lambda0=3.337205687D-09 Lambda=-5.77705740D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05090370 RMS(Int)= 0.00213617 Iteration 2 RMS(Cart)= 0.00245613 RMS(Int)= 0.00047699 Iteration 3 RMS(Cart)= 0.00000253 RMS(Int)= 0.00047698 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00047698 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25846 -0.00001 0.00000 0.00065 0.00065 2.25911 R2 2.26990 -0.00001 0.00000 -0.00370 -0.00370 2.26620 R3 2.76002 0.00001 0.00000 -0.00042 -0.00012 2.75991 R4 2.66483 0.00008 0.00000 0.02389 0.02381 2.68864 R5 2.57551 -0.00007 0.00000 -0.02355 -0.02329 2.55221 R6 2.88123 0.00001 0.00000 0.00687 0.00676 2.88799 R7 2.92462 0.00000 0.00000 -0.00197 -0.00197 2.92265 R8 2.65267 0.00002 0.00000 0.00394 0.00382 2.65649 R9 2.03310 0.00000 0.00000 0.00057 0.00057 2.03367 R10 2.03843 -0.00002 0.00000 -0.00362 -0.00335 2.03508 R11 2.91145 0.00000 0.00000 0.00352 0.00344 2.91489 R12 2.86807 0.00000 0.00000 -0.00174 -0.00246 2.86561 R13 3.73196 0.00002 0.00000 0.01256 0.01251 3.74447 R14 2.73756 -0.00002 0.00000 -0.01188 -0.01199 2.72557 R15 2.03692 -0.00002 0.00000 -0.00125 -0.00111 2.03581 R16 2.94988 0.00000 0.00000 0.00166 0.00224 2.95212 R17 3.12279 0.00003 0.00000 0.04363 0.04346 3.16625 R18 4.01015 0.00000 0.00000 0.00184 0.00158 4.01172 R19 2.02740 0.00000 0.00000 0.00090 0.00090 2.02830 R20 4.73850 0.00000 0.00000 0.01948 0.01948 4.75798 R21 4.82608 0.00001 0.00000 0.00207 0.00188 4.82796 R22 2.04727 0.00000 0.00000 -0.00029 -0.00029 2.04698 R23 2.04525 0.00000 0.00000 -0.00021 -0.00021 2.04504 R24 2.95348 0.00000 0.00000 0.00000 0.00072 2.95420 R25 2.04456 0.00000 0.00000 -0.00034 -0.00034 2.04422 R26 2.04681 0.00000 0.00000 -0.00047 -0.00047 2.04633 R27 3.41124 0.00004 0.00000 0.02191 0.02243 3.43367 R28 2.74304 -0.00001 0.00000 -0.00549 -0.00622 2.73682 R29 2.05289 -0.00002 0.00000 -0.00566 -0.00555 2.04734 A1 2.07615 0.00000 0.00000 -0.00141 -0.00123 2.07492 A2 2.37954 0.00001 0.00000 0.00247 0.00265 2.38219 A3 1.82649 -0.00001 0.00000 -0.00135 -0.00173 1.82476 A4 2.16934 -0.00001 0.00000 0.00261 0.00280 2.17214 A5 2.24350 -0.00002 0.00000 -0.01202 -0.01183 2.23166 A6 1.87010 0.00003 0.00000 0.00917 0.00873 1.87883 A7 1.95134 0.00001 0.00000 0.00453 0.00441 1.95575 A8 1.99728 0.00000 0.00000 0.00747 0.00695 2.00423 A9 2.11285 0.00000 0.00000 -0.00265 -0.00237 2.11048 A10 2.11450 0.00000 0.00000 -0.00120 -0.00112 2.11339 A11 1.94904 0.00000 0.00000 -0.00399 -0.00431 1.94473 A12 1.92811 0.00000 0.00000 0.03222 0.03141 1.95953 A13 1.67719 0.00001 0.00000 -0.00036 0.00030 1.67749 A14 0.67757 0.00000 0.00000 -0.00608 -0.00571 0.67187 A15 1.96469 0.00000 0.00000 0.00729 0.00769 1.97238 A16 1.98153 0.00000 0.00000 -0.00272 -0.00286 1.97867 A17 1.94438 -0.00001 0.00000 -0.03248 -0.03290 1.91148 A18 2.36388 -0.00001 0.00000 0.00835 0.00729 2.37118 A19 2.00334 -0.00001 0.00000 0.00254 0.00244 2.00578 A20 1.89448 0.00000 0.00000 -0.01054 -0.01101 1.88347 A21 1.89004 0.00000 0.00000 -0.00198 -0.00163 1.88841 A22 2.39056 0.00000 0.00000 -0.00690 -0.00687 2.38369 A23 1.97268 0.00001 0.00000 0.00738 0.00820 1.98088 A24 1.92326 0.00000 0.00000 0.00030 0.00024 1.92350 A25 1.76345 -0.00001 0.00000 0.00183 0.00119 1.76465 A26 1.41516 -0.00001 0.00000 -0.00376 -0.00413 1.41103 A27 2.00082 0.00000 0.00000 -0.00314 -0.00359 1.99723 A28 2.11142 0.00000 0.00000 -0.00212 -0.00188 2.10954 A29 2.14520 0.00000 0.00000 0.00275 0.00297 2.14818 A30 1.88193 0.00000 0.00000 0.00701 0.00783 1.88976 A31 1.90530 0.00000 0.00000 -0.00720 -0.00656 1.89874 A32 1.93469 0.00000 0.00000 0.00029 -0.00211 1.93257 A33 1.87830 0.00000 0.00000 0.00041 0.00001 1.87831 A34 1.93189 0.00000 0.00000 -0.00132 -0.00067 1.93122 A35 1.93013 0.00000 0.00000 0.00087 0.00161 1.93174 A36 1.92599 0.00000 0.00000 -0.00012 -0.00339 1.92260 A37 1.89604 0.00000 0.00000 -0.02355 -0.02277 1.87327 A38 1.91533 0.00000 0.00000 0.02324 0.02424 1.93957 A39 1.92430 0.00000 0.00000 -0.00517 -0.00452 1.91978 A40 1.91866 0.00000 0.00000 0.00587 0.00671 1.92537 A41 1.88289 0.00000 0.00000 -0.00044 -0.00077 1.88211 A42 2.30705 0.00002 0.00000 0.00986 0.01028 2.31733 A43 1.56273 0.00001 0.00000 -0.01878 -0.01841 1.54431 A44 1.94956 -0.00002 0.00000 -0.00510 -0.00493 1.94463 A45 1.26264 0.00000 0.00000 -0.00060 -0.00064 1.26200 A46 1.98313 0.00000 0.00000 -0.00950 -0.01018 1.97295 A47 3.51229 -0.00001 0.00000 -0.02388 -0.02334 3.48895 A48 1.66054 0.00000 0.00000 0.00335 0.00377 1.66431 A49 0.82171 -0.00001 0.00000 -0.00448 -0.00472 0.81700 A50 0.99682 -0.00001 0.00000 -0.00405 -0.00421 0.99261 A51 2.12099 0.00000 0.00000 -0.01135 -0.01090 2.11009 A52 1.79340 -0.00001 0.00000 0.00272 0.00270 1.79610 A53 1.89667 0.00001 0.00000 0.02318 0.02319 1.91987 A54 1.89983 0.00000 0.00000 0.00116 0.00094 1.90077 A55 1.73652 -0.00001 0.00000 -0.02042 -0.02042 1.71610 A56 3.69008 0.00000 0.00000 0.02590 0.02589 3.71597 A57 4.12140 -0.00001 0.00000 -0.01902 -0.01892 4.10248 A58 0.87579 0.00001 0.00000 0.02030 0.02036 0.89616 A59 1.12576 0.00001 0.00000 0.01023 0.01021 1.13597 D1 3.07925 -0.00001 0.00000 0.00568 0.00577 3.08502 D2 -0.02189 0.00001 0.00000 0.01155 0.01151 -0.01038 D3 -0.43030 0.00000 0.00000 0.00090 0.00071 -0.42959 D4 -1.57134 0.00000 0.00000 0.02473 0.02507 -1.54626 D5 3.05131 0.00001 0.00000 0.02138 0.02130 3.07261 D6 2.66002 -0.00001 0.00000 -0.00671 -0.00678 2.65324 D7 1.51898 -0.00001 0.00000 0.01712 0.01759 1.53657 D8 -0.14156 -0.00001 0.00000 0.01377 0.01382 -0.12774 D9 -2.99895 -0.00001 0.00000 -0.04163 -0.04165 -3.04060 D10 0.16469 0.00000 0.00000 -0.03046 -0.03049 0.13420 D11 0.80301 0.00001 0.00000 0.05023 0.05026 0.85327 D12 2.92946 0.00000 0.00000 0.04679 0.04681 2.97628 D13 -1.19194 0.00002 0.00000 0.06581 0.06574 -1.12620 D14 -2.36186 -0.00001 0.00000 0.03870 0.03886 -2.32300 D15 -0.23541 -0.00001 0.00000 0.03525 0.03542 -0.19999 D16 1.92637 0.00000 0.00000 0.05428 0.05434 1.98071 D17 3.06584 0.00000 0.00000 0.00358 0.00325 3.06910 D18 0.86501 0.00000 0.00000 -0.02760 -0.02840 0.83661 D19 -1.15211 0.00001 0.00000 -0.00101 -0.00125 -1.15336 D20 -1.55268 0.00001 0.00000 -0.00093 -0.00110 -1.55377 D21 0.28134 -0.00001 0.00000 -0.00689 -0.00694 0.27439 D22 -1.91950 -0.00001 0.00000 -0.03807 -0.03860 -1.95810 D23 2.34657 -0.00001 0.00000 -0.01148 -0.01144 2.33512 D24 1.94600 -0.00001 0.00000 -0.01140 -0.01130 1.93470 D25 0.12122 -0.00001 0.00000 -0.01604 -0.01622 0.10499 D26 3.02780 -0.00001 0.00000 -0.02687 -0.02674 3.00106 D27 2.90535 0.00001 0.00000 -0.00588 -0.00628 2.89907 D28 -0.47125 0.00001 0.00000 -0.01671 -0.01680 -0.48806 D29 -0.85408 0.00000 0.00000 0.10935 0.10956 -0.74452 D30 -2.96559 0.00000 0.00000 0.13075 0.13115 -2.83444 D31 1.26285 0.00000 0.00000 0.13176 0.13191 1.39476 D32 -3.04612 0.00000 0.00000 0.08403 0.08383 -2.96229 D33 1.12556 0.00000 0.00000 0.10543 0.10542 1.23098 D34 -0.92918 0.00000 0.00000 0.10644 0.10618 -0.82300 D35 0.98814 0.00001 0.00000 0.10925 0.10872 1.09686 D36 -1.12337 0.00000 0.00000 0.13064 0.13031 -0.99306 D37 3.10507 0.00001 0.00000 0.13165 0.13107 -3.04704 D38 -0.22084 0.00000 0.00000 0.13217 0.13240 -0.08844 D39 -2.33234 0.00000 0.00000 0.15357 0.15398 -2.17836 D40 1.89610 0.00000 0.00000 0.15458 0.15475 2.05084 D41 -1.55071 0.00000 0.00000 0.03771 0.03795 -1.51276 D42 -0.28448 0.00000 0.00000 0.00310 0.00305 -0.28143 D43 1.24587 -0.00001 0.00000 0.01768 0.01796 1.26383 D44 0.48864 0.00001 0.00000 0.03203 0.03223 0.52087 D45 1.75487 0.00000 0.00000 -0.00258 -0.00267 1.75219 D46 -2.99797 0.00000 0.00000 0.01200 0.01223 -2.98574 D47 2.72859 0.00000 0.00000 0.01168 0.01277 2.74137 D48 -2.28837 0.00000 0.00000 -0.02293 -0.02212 -2.31049 D49 -0.75801 0.00000 0.00000 -0.00836 -0.00722 -0.76523 D50 2.68024 0.00000 0.00000 0.00150 0.00168 2.68192 D51 1.59519 0.00000 0.00000 -0.04892 -0.04916 1.54603 D52 3.00427 0.00000 0.00000 -0.00152 -0.00129 3.00298 D53 0.10279 0.00000 0.00000 0.01031 0.01025 0.11304 D54 -1.05291 0.00000 0.00000 0.00155 0.00239 -1.05052 D55 2.32880 0.00000 0.00000 0.01338 0.01393 2.34272 D56 0.84742 -0.00001 0.00000 -0.00216 -0.00206 0.84536 D57 -2.05406 -0.00001 0.00000 0.00966 0.00948 -2.04458 D58 0.63795 0.00000 0.00000 -0.01925 -0.01918 0.61877 D59 -2.26352 0.00000 0.00000 -0.00743 -0.00765 -2.27117 D60 3.09911 0.00000 0.00000 0.08783 0.08770 -3.09638 D61 -1.14834 0.00000 0.00000 0.08832 0.08848 -1.05985 D62 0.98193 0.00000 0.00000 0.08479 0.08479 1.06673 D63 -0.94070 0.00000 0.00000 0.08833 0.08826 -0.85244 D64 1.09504 0.00000 0.00000 0.08882 0.08904 1.18408 D65 -3.05787 0.00000 0.00000 0.08528 0.08535 -2.97252 D66 1.11382 0.00000 0.00000 0.09302 0.09292 1.20674 D67 -3.13363 0.00000 0.00000 0.09351 0.09370 -3.03992 D68 -1.00336 0.00000 0.00000 0.08998 0.09001 -0.91334 D69 0.71318 0.00000 0.00000 0.09771 0.09753 0.81071 D70 2.74892 0.00000 0.00000 0.09821 0.09832 2.84723 D71 -1.40400 0.00000 0.00000 0.09467 0.09463 -1.30937 D72 1.35115 0.00000 0.00000 0.01802 0.01788 1.36903 D73 -0.72384 0.00000 0.00000 0.02150 0.02122 -0.70262 D74 -2.85673 0.00000 0.00000 0.02565 0.02594 -2.83079 D75 -0.85317 0.00000 0.00000 0.01599 0.01578 -0.83739 D76 -2.92816 0.00000 0.00000 0.01947 0.01912 -2.90904 D77 1.22213 0.00000 0.00000 0.02362 0.02384 1.24597 D78 -2.94339 -0.00001 0.00000 0.00639 0.00558 -2.93781 D79 1.26480 0.00000 0.00000 0.00987 0.00893 1.27372 D80 -0.86809 0.00000 0.00000 0.01402 0.01364 -0.85445 D81 0.40173 0.00000 0.00000 0.03435 0.03463 0.43636 D82 2.28113 -0.00001 0.00000 0.01353 0.01296 2.29409 D83 -0.02717 0.00000 0.00000 -0.12734 -0.12712 -0.15430 D84 2.06739 0.00000 0.00000 -0.16003 -0.16020 1.90720 D85 -2.14213 0.00000 0.00000 -0.16011 -0.15979 -2.30192 D86 -2.11466 0.00000 0.00000 -0.13545 -0.13511 -2.24977 D87 -0.02009 0.00000 0.00000 -0.16813 -0.16818 -0.18827 D88 2.05357 0.00000 0.00000 -0.16821 -0.16777 1.88580 D89 2.08852 0.00000 0.00000 -0.13566 -0.13573 1.95280 D90 -2.10009 0.00000 0.00000 -0.16835 -0.16880 -2.26889 D91 -0.02643 0.00000 0.00000 -0.16843 -0.16839 -0.19482 D92 2.35647 0.00002 0.00000 0.01965 0.02031 2.37678 D93 1.88594 0.00002 0.00000 0.01859 0.01907 1.90501 D94 0.23139 0.00001 0.00000 -0.03186 -0.03164 0.19975 D95 2.50158 0.00000 0.00000 -0.04315 -0.04253 2.45905 D96 -2.63709 0.00000 0.00000 -0.01931 -0.01943 -2.65653 D97 -0.36690 0.00000 0.00000 -0.03061 -0.03032 -0.39722 D98 2.31638 -0.00001 0.00000 -0.04385 -0.04368 2.27270 D99 2.11039 -0.00001 0.00000 -0.05072 -0.05041 2.05998 D100 2.68349 -0.00001 0.00000 -0.00037 -0.00010 2.68339 D101 2.44094 -0.00001 0.00000 -0.00012 0.00011 2.44105 D102 -1.60599 -0.00001 0.00000 -0.02600 -0.02579 -1.63179 D103 -1.93008 0.00000 0.00000 -0.02484 -0.02449 -1.95457 D104 -1.85079 0.00000 0.00000 -0.02234 -0.02217 -1.87296 D105 -2.17487 0.00000 0.00000 -0.02118 -0.02087 -2.19574 D106 2.23456 0.00000 0.00000 -0.01353 -0.01329 2.22127 D107 1.80103 0.00001 0.00000 -0.01301 -0.01274 1.78829 Item Value Threshold Converged? Maximum Force 0.000082 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.295263 0.001800 NO RMS Displacement 0.050904 0.001200 NO Predicted change in Energy=-1.773661D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.459332 0.982424 -1.336983 2 8 0 0.523186 5.482845 -1.106027 3 6 0 0.934582 4.389987 -0.833004 4 6 0 0.816254 2.065475 -0.978155 5 8 0 0.196041 3.220626 -1.302206 6 6 0 4.069693 3.879286 -1.266352 7 6 0 3.472616 4.383295 0.068354 8 6 0 3.506746 1.754346 -0.316925 9 6 0 4.133485 2.480778 -1.393842 10 1 0 4.681596 4.521329 -1.875865 11 1 0 4.409485 2.024758 -2.325456 12 1 0 3.431822 0.690617 -0.470066 13 1 0 3.515719 5.457094 0.137977 14 6 0 4.232222 2.142849 1.010930 15 1 0 3.796442 1.565827 1.817466 16 1 0 5.274582 1.862430 0.933563 17 6 0 4.091842 3.674532 1.290443 18 1 0 3.427821 3.838263 2.128573 19 1 0 5.055021 4.100587 1.542190 20 6 0 2.072587 3.851704 -0.170082 21 1 0 2.942157 3.852420 -1.765516 22 6 0 1.986853 2.410319 -0.058182 23 1 0 1.809784 2.009847 0.932793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.506796 0.000000 3 C 3.477261 1.199219 0.000000 4 C 1.195471 3.432296 2.332044 0.000000 5 O 2.253903 2.294154 1.460479 1.350573 0.000000 6 C 4.629418 3.895487 3.205859 3.736019 3.929415 7 C 4.756130 3.359660 2.693345 3.677462 3.737135 8 C 3.305014 4.840043 3.718732 2.787969 3.752536 9 C 3.968337 4.704201 3.767307 3.368871 4.007398 10 H 5.535500 4.336996 3.891648 4.666687 4.705435 11 H 4.203243 5.343097 4.460569 3.837732 4.497805 12 H 3.110047 5.641813 4.478088 2.998264 4.190905 13 H 5.616020 3.240904 2.956989 4.476152 4.253960 14 C 4.592818 5.421626 4.395924 3.953641 4.775244 15 H 4.628954 5.882520 4.815715 4.116633 5.043174 16 H 5.395964 6.312139 5.323994 4.855161 5.712700 17 C 5.229335 4.663514 3.871587 4.297101 4.701608 18 H 5.383105 4.648031 3.910445 4.428862 4.753538 19 H 6.255632 5.427819 4.764800 5.334882 5.698650 20 C 3.492423 2.436649 1.422768 2.328513 2.280656 21 H 3.819024 2.990758 2.277920 2.886620 2.855692 22 C 2.451028 3.560999 2.372068 1.528257 2.326198 23 H 2.833937 4.227746 3.090159 2.154511 3.010876 6 7 8 9 10 6 C 0.000000 7 C 1.546599 0.000000 8 C 2.394513 2.657250 0.000000 9 C 1.405755 2.488843 1.442309 0.000000 10 H 1.076174 2.293617 3.386261 2.167169 0.000000 11 H 2.162505 3.488660 2.218616 1.073328 2.551282 12 H 3.347919 3.731948 1.077305 2.133160 4.267618 13 H 2.183691 1.076916 3.730597 3.403904 2.508084 14 C 2.868387 2.546576 1.562193 2.430407 3.767319 15 H 3.864802 3.332023 2.162195 3.356074 4.812399 16 H 3.218555 3.217209 2.168098 2.664821 3.913345 17 C 2.565076 1.542493 2.571591 2.938055 3.330222 18 H 3.455315 2.131565 3.213938 3.840331 4.251360 19 H 2.984587 2.180854 3.370209 3.477542 3.464040 20 C 2.278377 1.516417 2.545051 2.761219 3.188263 21 H 1.233379 1.981488 2.611339 1.854401 1.866886 22 C 2.820596 2.473082 1.675507 2.529226 3.875819 23 H 3.665819 3.024156 2.122912 3.321836 4.737447 11 12 13 14 15 11 H 0.000000 12 H 2.485605 0.000000 13 H 4.318361 4.805835 0.000000 14 C 3.343178 2.223278 3.501377 0.000000 15 H 4.213104 2.476236 4.247522 1.083216 0.000000 16 H 3.375788 2.595975 4.080217 1.082191 1.747615 17 C 3.987151 3.526864 2.199459 1.563294 2.193547 18 H 4.908242 4.081742 2.567258 2.184174 2.323065 19 H 4.436718 4.279234 2.486238 2.189058 2.843378 20 C 3.666668 3.453981 2.180551 2.996498 3.485292 21 H 2.409757 3.451805 2.554846 3.506502 4.335444 22 C 3.340410 2.283629 3.414490 2.501244 2.739678 23 H 4.168316 2.517814 3.927525 2.427344 2.219597 16 17 18 19 20 16 H 0.000000 17 C 2.193161 0.000000 18 H 2.956771 1.081755 0.000000 19 H 2.329803 1.082873 1.749411 0.000000 20 C 3.927852 2.498382 2.668456 3.448004 0.000000 21 H 4.084764 3.269909 3.924284 3.932773 1.817020 22 C 3.477486 2.801429 2.982836 3.851214 1.448262 23 H 3.467933 2.847258 2.718646 3.908212 2.162831 21 22 23 21 H 0.000000 22 C 2.430484 0.000000 23 H 3.458065 1.083403 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.911142 2.314918 0.018632 2 8 0 -2.152507 -2.185241 -0.020273 3 6 0 -1.577993 -1.141784 -0.159041 4 6 0 -1.541887 1.189946 -0.146409 5 8 0 -2.333940 0.101679 -0.035169 6 6 0 1.213885 -0.816369 1.382728 7 6 0 1.104507 -1.362093 -0.060252 8 6 0 1.220325 1.277651 0.221378 9 6 0 1.346081 0.579949 1.477426 10 1 0 1.503734 -1.458430 2.196297 11 1 0 1.300853 1.074089 2.429168 12 1 0 1.185931 2.351529 0.300044 13 1 0 1.078052 -2.438612 -0.072739 14 6 0 2.344396 0.758631 -0.731266 15 1 0 2.284186 1.311740 -1.660675 16 1 0 3.306453 0.972783 -0.284363 17 6 0 2.185306 -0.774717 -0.990924 18 1 0 1.861691 -0.945892 -2.008846 19 1 0 3.133687 -1.279424 -0.855061 20 6 0 -0.234969 -0.723821 -0.373193 21 1 0 -0.011322 -0.682575 1.429539 22 6 0 -0.150332 0.710175 -0.557463 23 1 0 0.081528 1.058528 -1.556789 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2829382 0.8338207 0.6269523 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 823.9746312505 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.84D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\final project\Dielsalder_react_prod_ENDO_Qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999944 -0.009175 -0.000254 0.005327 Ang= -1.22 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.537821619 A.U. after 15 cycles NFock= 15 Conv=0.61D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000067137 -0.000588073 -0.001459924 2 8 -0.000590798 0.001527425 0.000859407 3 6 0.008096530 -0.004034703 0.001703295 4 6 0.003655872 -0.008146158 0.005817708 5 8 -0.002513409 0.007339309 -0.001206808 6 6 -0.000886226 0.000228447 -0.002017604 7 6 -0.002120530 0.000973373 0.000682398 8 6 0.000712888 0.001431361 0.000013955 9 6 -0.000425116 -0.000286741 -0.000635623 10 1 0.000502552 0.000007331 0.000633285 11 1 -0.000082864 0.000207636 0.000183357 12 1 -0.000562348 -0.000202864 0.000593631 13 1 0.000789100 0.001280195 0.000875565 14 6 -0.001563199 0.000375674 0.000600491 15 1 -0.000615039 0.000024362 0.000095840 16 1 0.000145375 0.000059581 0.000438649 17 6 0.000733715 -0.000519140 -0.001177406 18 1 0.000776411 0.000201196 0.000866989 19 1 0.000351600 -0.000335470 -0.001325025 20 6 -0.007909384 0.000413177 -0.003258635 21 1 0.001848757 0.000230166 -0.000079750 22 6 0.001196951 0.001070629 -0.002687748 23 1 -0.001607974 -0.001256713 0.000483954 ------------------------------------------------------------------- Cartesian Forces: Max 0.008146158 RMS 0.002360675 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007582160 RMS 0.000912902 Search for a saddle point. Step number 133 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 107 108 109 111 112 114 118 119 122 132 133 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01696 0.00135 0.00397 0.00524 0.00724 Eigenvalues --- 0.01421 0.01730 0.01791 0.01994 0.02597 Eigenvalues --- 0.02702 0.02874 0.03035 0.03324 0.03729 Eigenvalues --- 0.03981 0.04203 0.04335 0.04449 0.04661 Eigenvalues --- 0.05091 0.05473 0.05944 0.06205 0.06701 Eigenvalues --- 0.06904 0.07764 0.08061 0.08499 0.10830 Eigenvalues --- 0.11288 0.11666 0.12178 0.12667 0.13343 Eigenvalues --- 0.16162 0.17004 0.18605 0.19551 0.21074 Eigenvalues --- 0.23469 0.23923 0.24338 0.25929 0.26532 Eigenvalues --- 0.27761 0.28242 0.28336 0.29616 0.29644 Eigenvalues --- 0.30063 0.30644 0.30732 0.31363 0.35192 Eigenvalues --- 0.35403 0.35702 0.36105 0.36817 0.46004 Eigenvalues --- 0.57663 0.85786 0.874771000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R27 D21 D28 D23 D22 1 0.49158 0.25064 -0.24727 0.22915 0.22663 D27 D20 D38 D41 D40 1 -0.22476 -0.17777 -0.17652 0.15192 -0.15140 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00099 0.00289 0.00115 -0.01696 2 R2 0.00082 0.00887 0.00083 0.00135 3 R3 -0.02458 0.03030 -0.00162 0.00397 4 R4 0.01045 -0.04448 0.00021 0.00524 5 R5 -0.01804 -0.01229 0.00001 0.00724 6 R6 0.00272 0.01123 -0.00051 0.01421 7 R7 -0.00813 -0.01275 -0.00004 0.01730 8 R8 -0.02274 0.07333 -0.00069 0.01791 9 R9 0.00077 0.00671 -0.00059 0.01994 10 R10 -0.00783 0.00332 0.00072 0.02597 11 R11 0.00200 -0.00624 0.00007 0.02702 12 R12 -0.02653 -0.02323 0.00001 0.02874 13 R13 -0.24360 0.04974 0.00008 0.03035 14 R14 -0.00756 -0.05379 0.00007 0.03324 15 R15 0.01061 0.00658 0.00014 0.03729 16 R16 -0.04042 0.00837 0.00009 0.03981 17 R17 -0.21937 0.06682 -0.00001 0.04203 18 R18 -0.17525 0.01435 -0.00008 0.04335 19 R19 0.00090 0.00400 -0.00043 0.04449 20 R20 -0.27702 0.00814 -0.00186 0.04661 21 R21 -0.23397 -0.08875 0.00007 0.05091 22 R22 0.00163 0.00015 -0.00021 0.05473 23 R23 0.00169 -0.00037 -0.00093 0.05944 24 R24 -0.05549 0.00470 0.00159 0.06205 25 R25 0.00170 -0.00069 -0.00066 0.06701 26 R26 0.00166 -0.00009 -0.00040 0.06904 27 R27 -0.05170 0.49158 0.00016 0.07764 28 R28 0.07913 -0.02586 -0.00005 0.08061 29 R29 -0.04338 0.00659 -0.00005 0.08499 30 A1 -0.01429 -0.01318 -0.00008 0.10830 31 A2 -0.01297 0.00835 -0.00025 0.11288 32 A3 0.02654 0.00645 0.00063 0.11666 33 A4 -0.01378 0.01670 -0.00002 0.12178 34 A5 -0.00609 -0.00791 -0.00005 0.12667 35 A6 0.01931 -0.00747 0.00070 0.13343 36 A7 -0.00113 -0.00879 -0.00225 0.16162 37 A8 -0.02136 -0.03004 0.00633 0.17004 38 A9 0.02074 -0.00763 0.00222 0.18605 39 A10 0.00168 -0.04656 0.00112 0.19551 40 A11 -0.01930 -0.01927 -0.00366 0.21074 41 A12 0.00072 0.03961 -0.00109 0.23469 42 A13 0.12218 0.01370 0.00046 0.23923 43 A14 0.10152 -0.13148 0.00035 0.24338 44 A15 -0.02624 0.00559 0.00003 0.25929 45 A16 0.05294 -0.01957 -0.00538 0.26532 46 A17 -0.11093 -0.01890 0.00119 0.27761 47 A18 0.04568 0.05465 -0.00051 0.28242 48 A19 -0.01774 0.00622 -0.00134 0.28336 49 A20 0.04821 0.01204 0.00046 0.29616 50 A21 0.13394 -0.02469 -0.00010 0.29644 51 A22 0.14559 -0.01583 -0.00070 0.30063 52 A23 -0.04223 0.00236 0.00315 0.30644 53 A24 -0.04406 0.00839 0.00017 0.30732 54 A25 -0.07544 -0.00747 -0.00196 0.31363 55 A26 -0.09335 0.00191 -0.00076 0.35192 56 A27 -0.01929 0.01361 0.00008 0.35403 57 A28 0.00907 -0.01800 -0.00025 0.35702 58 A29 0.01532 -0.00093 0.00193 0.36105 59 A30 0.02070 -0.01255 -0.00448 0.36817 60 A31 0.00055 -0.00175 -0.00196 0.46004 61 A32 -0.03479 0.00326 0.00168 0.57663 62 A33 -0.00583 -0.00139 -0.00107 0.85786 63 A34 0.00319 -0.00284 0.00147 0.87477 64 A35 0.01711 0.01458 0.000001000.00000 65 A36 0.01163 -0.00369 0.000001000.00000 66 A37 -0.01227 -0.01873 0.000001000.00000 67 A38 0.00502 0.02453 0.000001000.00000 68 A39 -0.00064 -0.01681 0.000001000.00000 69 A40 -0.00638 0.00861 0.000001000.00000 70 A41 0.00225 0.00510 0.000001000.00000 71 A42 0.02106 -0.06957 0.000001000.00000 72 A43 -0.07101 -0.06567 0.000001000.00000 73 A44 -0.03275 0.01365 0.000001000.00000 74 A45 -0.07801 -0.11001 0.000001000.00000 75 A46 -0.03822 0.00593 0.000001000.00000 76 A47 -0.10376 -0.05201 0.000001000.00000 77 A48 0.00613 0.01854 0.000001000.00000 78 A49 0.03293 -0.06017 0.000001000.00000 79 A50 0.06431 -0.02222 0.000001000.00000 80 A51 -0.09924 -0.01596 0.000001000.00000 81 A52 -0.01433 0.01147 0.000001000.00000 82 A53 0.04647 0.02708 0.000001000.00000 83 A54 -0.00138 0.01305 0.000001000.00000 84 A55 0.02577 -0.02967 0.000001000.00000 85 A56 0.03214 0.03854 0.000001000.00000 86 A57 -0.07023 -0.01139 0.000001000.00000 87 A58 -0.03672 0.02734 0.000001000.00000 88 A59 -0.00013 0.03372 0.000001000.00000 89 D1 -0.00313 -0.04431 0.000001000.00000 90 D2 0.00987 -0.07302 0.000001000.00000 91 D3 -0.18650 -0.11190 0.000001000.00000 92 D4 0.01036 0.08202 0.000001000.00000 93 D5 0.00423 0.06348 0.000001000.00000 94 D6 -0.20272 -0.07630 0.000001000.00000 95 D7 -0.00586 0.11761 0.000001000.00000 96 D8 -0.01199 0.09908 0.000001000.00000 97 D9 -0.01542 0.05763 0.000001000.00000 98 D10 0.00166 0.01804 0.000001000.00000 99 D11 0.08736 -0.01814 0.000001000.00000 100 D12 0.01012 -0.00130 0.000001000.00000 101 D13 0.08035 0.01009 0.000001000.00000 102 D14 0.06936 0.02383 0.000001000.00000 103 D15 -0.00788 0.04066 0.000001000.00000 104 D16 0.06235 0.05205 0.000001000.00000 105 D17 -0.02525 -0.01441 0.000001000.00000 106 D18 0.02561 -0.03842 0.000001000.00000 107 D19 0.08918 -0.03590 0.000001000.00000 108 D20 0.02147 -0.17777 0.000001000.00000 109 D21 -0.02829 0.25064 0.000001000.00000 110 D22 0.02258 0.22663 0.000001000.00000 111 D23 0.08615 0.22915 0.000001000.00000 112 D24 0.01843 0.08729 0.000001000.00000 113 D25 -0.03654 0.03230 0.000001000.00000 114 D26 -0.01279 0.00979 0.000001000.00000 115 D27 -0.02936 -0.22476 0.000001000.00000 116 D28 -0.00562 -0.24727 0.000001000.00000 117 D29 -0.03207 0.02227 0.000001000.00000 118 D30 -0.03054 0.05593 0.000001000.00000 119 D31 -0.02869 0.04740 0.000001000.00000 120 D32 0.01565 0.01067 0.000001000.00000 121 D33 0.01718 0.04433 0.000001000.00000 122 D34 0.01903 0.03580 0.000001000.00000 123 D35 0.05476 0.04767 0.000001000.00000 124 D36 0.05629 0.08133 0.000001000.00000 125 D37 0.05814 0.07279 0.000001000.00000 126 D38 0.09903 -0.17652 0.000001000.00000 127 D39 0.10056 -0.14286 0.000001000.00000 128 D40 0.10241 -0.15140 0.000001000.00000 129 D41 0.13109 0.15192 0.000001000.00000 130 D42 -0.07589 -0.02169 0.000001000.00000 131 D43 -0.06088 -0.02472 0.000001000.00000 132 D44 0.19237 0.13074 0.000001000.00000 133 D45 -0.01461 -0.04287 0.000001000.00000 134 D46 0.00040 -0.04589 0.000001000.00000 135 D47 0.10819 0.10772 0.000001000.00000 136 D48 -0.09879 -0.06589 0.000001000.00000 137 D49 -0.08378 -0.06891 0.000001000.00000 138 D50 -0.06028 -0.11826 0.000001000.00000 139 D51 -0.15142 0.11663 0.000001000.00000 140 D52 0.02517 -0.02344 0.000001000.00000 141 D53 0.00198 0.00226 0.000001000.00000 142 D54 -0.00483 -0.00539 0.000001000.00000 143 D55 -0.02802 0.02031 0.000001000.00000 144 D56 -0.00873 -0.01962 0.000001000.00000 145 D57 -0.03192 0.00608 0.000001000.00000 146 D58 -0.03120 0.00387 0.000001000.00000 147 D59 -0.05439 0.02958 0.000001000.00000 148 D60 0.00056 -0.01093 0.000001000.00000 149 D61 0.00526 -0.02039 0.000001000.00000 150 D62 0.00479 -0.00134 0.000001000.00000 151 D63 -0.01588 0.00893 0.000001000.00000 152 D64 -0.01118 -0.00052 0.000001000.00000 153 D65 -0.01165 0.01853 0.000001000.00000 154 D66 -0.13205 0.01545 0.000001000.00000 155 D67 -0.12736 0.00599 0.000001000.00000 156 D68 -0.12783 0.02505 0.000001000.00000 157 D69 -0.13030 0.00397 0.000001000.00000 158 D70 -0.12561 -0.00549 0.000001000.00000 159 D71 -0.12608 0.01356 0.000001000.00000 160 D72 -0.05288 -0.03215 0.000001000.00000 161 D73 0.03920 -0.04774 0.000001000.00000 162 D74 -0.02412 -0.02865 0.000001000.00000 163 D75 -0.09425 -0.02845 0.000001000.00000 164 D76 -0.00217 -0.04403 0.000001000.00000 165 D77 -0.06549 -0.02494 0.000001000.00000 166 D78 0.01485 -0.03084 0.000001000.00000 167 D79 0.10693 -0.04642 0.000001000.00000 168 D80 0.04360 -0.02733 0.000001000.00000 169 D81 0.01618 -0.04560 0.000001000.00000 170 D82 0.00918 -0.02826 0.000001000.00000 171 D83 0.02350 -0.01187 0.000001000.00000 172 D84 0.01514 -0.04736 0.000001000.00000 173 D85 0.01357 -0.04622 0.000001000.00000 174 D86 0.01823 0.00359 0.000001000.00000 175 D87 0.00987 -0.03190 0.000001000.00000 176 D88 0.00830 -0.03075 0.000001000.00000 177 D89 0.01246 -0.00222 0.000001000.00000 178 D90 0.00410 -0.03771 0.000001000.00000 179 D91 0.00253 -0.03657 0.000001000.00000 180 D92 0.08703 -0.00460 0.000001000.00000 181 D93 0.09599 -0.03053 0.000001000.00000 182 D94 0.00871 -0.08685 0.000001000.00000 183 D95 -0.12073 -0.09128 0.000001000.00000 184 D96 0.14658 0.06919 0.000001000.00000 185 D97 0.01714 0.06475 0.000001000.00000 186 D98 -0.13578 -0.08330 0.000001000.00000 187 D99 -0.14553 -0.07517 0.000001000.00000 188 D100 0.08920 -0.02438 0.000001000.00000 189 D101 0.10825 -0.03664 0.000001000.00000 190 D102 -0.00119 -0.06401 0.000001000.00000 191 D103 -0.01055 -0.05001 0.000001000.00000 192 D104 0.01751 -0.06853 0.000001000.00000 193 D105 0.00814 -0.05453 0.000001000.00000 194 D106 -0.07901 -0.02291 0.000001000.00000 195 D107 -0.10566 -0.01106 0.000001000.00000 RFO step: Lambda0=7.718532771D-05 Lambda=-1.56303720D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02984806 RMS(Int)= 0.00066919 Iteration 2 RMS(Cart)= 0.00077168 RMS(Int)= 0.00015289 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00015289 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25911 0.00095 0.00000 -0.00093 -0.00093 2.25818 R2 2.26620 0.00140 0.00000 0.00462 0.00462 2.27081 R3 2.75991 -0.00073 0.00000 -0.00248 -0.00239 2.75751 R4 2.68864 -0.00758 0.00000 -0.02780 -0.02782 2.66083 R5 2.55221 0.00672 0.00000 0.02999 0.03005 2.58226 R6 2.88799 -0.00233 0.00000 -0.00860 -0.00863 2.87936 R7 2.92265 0.00071 0.00000 0.00501 0.00503 2.92768 R8 2.65649 0.00036 0.00000 -0.00254 -0.00260 2.65389 R9 2.03367 -0.00007 0.00000 -0.00053 -0.00053 2.03314 R10 2.03508 0.00089 0.00000 0.00336 0.00343 2.03851 R11 2.91489 -0.00032 0.00000 -0.00296 -0.00303 2.91186 R12 2.86561 0.00053 0.00000 0.00277 0.00250 2.86811 R13 3.74447 -0.00069 0.00000 -0.00930 -0.00927 3.73520 R14 2.72557 0.00063 0.00000 0.00943 0.00935 2.73492 R15 2.03581 0.00035 0.00000 0.00011 0.00013 2.03594 R16 2.95212 -0.00017 0.00000 -0.00212 -0.00192 2.95020 R17 3.16625 -0.00129 0.00000 -0.03429 -0.03440 3.13185 R18 4.01172 0.00033 0.00000 -0.00119 -0.00126 4.01046 R19 2.02830 -0.00027 0.00000 -0.00088 -0.00088 2.02742 R20 4.75798 -0.00036 0.00000 -0.01939 -0.01937 4.73861 R21 4.82796 0.00046 0.00000 0.00239 0.00236 4.83032 R22 2.04698 0.00031 0.00000 0.00051 0.00051 2.04749 R23 2.04504 0.00009 0.00000 0.00054 0.00054 2.04558 R24 2.95420 -0.00084 0.00000 -0.00283 -0.00263 2.95157 R25 2.04422 0.00023 0.00000 0.00065 0.00065 2.04487 R26 2.04633 -0.00013 0.00000 0.00013 0.00013 2.04646 R27 3.43367 0.00052 0.00000 -0.02126 -0.02110 3.41257 R28 2.73682 0.00121 0.00000 0.00392 0.00374 2.74056 R29 2.04734 0.00076 0.00000 0.00635 0.00641 2.05374 A1 2.07492 0.00000 0.00000 0.00213 0.00219 2.07711 A2 2.38219 -0.00125 0.00000 -0.00396 -0.00391 2.37828 A3 1.82476 0.00129 0.00000 0.00226 0.00212 1.82688 A4 2.17214 0.00073 0.00000 -0.00466 -0.00460 2.16753 A5 2.23166 0.00177 0.00000 0.01472 0.01478 2.24645 A6 1.87883 -0.00246 0.00000 -0.00974 -0.00991 1.86893 A7 1.95575 -0.00083 0.00000 -0.00483 -0.00492 1.95082 A8 2.00423 -0.00045 0.00000 -0.00352 -0.00364 2.00058 A9 2.11048 -0.00013 0.00000 -0.00019 -0.00012 2.11036 A10 2.11339 0.00038 0.00000 0.00164 0.00164 2.11503 A11 1.94473 0.00003 0.00000 0.00375 0.00360 1.94833 A12 1.95953 0.00012 0.00000 -0.01863 -0.01886 1.94066 A13 1.67749 -0.00034 0.00000 -0.00241 -0.00218 1.67531 A14 0.67187 -0.00062 0.00000 0.00466 0.00480 0.67667 A15 1.97238 -0.00026 0.00000 -0.00706 -0.00699 1.96539 A16 1.97867 0.00067 0.00000 0.00781 0.00776 1.98643 A17 1.91148 -0.00020 0.00000 0.01751 0.01737 1.92884 A18 2.37118 -0.00022 0.00000 -0.00405 -0.00434 2.36684 A19 2.00578 0.00026 0.00000 0.00086 0.00084 2.00662 A20 1.88347 0.00005 0.00000 0.00497 0.00480 1.88827 A21 1.88841 0.00002 0.00000 0.00164 0.00175 1.89016 A22 2.38369 0.00018 0.00000 0.00624 0.00618 2.38987 A23 1.98088 -0.00012 0.00000 -0.00718 -0.00695 1.97393 A24 1.92350 -0.00033 0.00000 -0.00166 -0.00168 1.92182 A25 1.76465 0.00011 0.00000 0.00183 0.00166 1.76631 A26 1.41103 0.00007 0.00000 0.00577 0.00569 1.41672 A27 1.99723 0.00026 0.00000 0.00192 0.00177 1.99900 A28 2.10954 -0.00016 0.00000 0.00065 0.00073 2.11028 A29 2.14818 -0.00004 0.00000 -0.00131 -0.00124 2.14694 A30 1.88976 0.00003 0.00000 -0.00295 -0.00271 1.88705 A31 1.89874 0.00000 0.00000 0.00105 0.00118 1.89992 A32 1.93257 0.00016 0.00000 0.00329 0.00267 1.93524 A33 1.87831 0.00008 0.00000 0.00061 0.00050 1.87881 A34 1.93122 0.00013 0.00000 0.00239 0.00253 1.93375 A35 1.93174 -0.00040 0.00000 -0.00445 -0.00422 1.92752 A36 1.92260 0.00038 0.00000 0.00393 0.00295 1.92555 A37 1.87327 0.00035 0.00000 0.01364 0.01383 1.88710 A38 1.93957 -0.00047 0.00000 -0.01479 -0.01444 1.92513 A39 1.91978 -0.00042 0.00000 0.00148 0.00166 1.92144 A40 1.92537 0.00003 0.00000 -0.00453 -0.00430 1.92107 A41 1.88211 0.00012 0.00000 0.00077 0.00068 1.88280 A42 2.31733 -0.00139 0.00000 -0.00443 -0.00466 2.31267 A43 1.54431 -0.00018 0.00000 0.02688 0.02712 1.57143 A44 1.94463 0.00133 0.00000 0.00692 0.00685 1.95148 A45 1.26200 -0.00052 0.00000 0.00156 0.00157 1.26356 A46 1.97295 0.00003 0.00000 0.00803 0.00777 1.98072 A47 3.48895 0.00115 0.00000 0.03380 0.03397 3.52291 A48 1.66431 0.00029 0.00000 0.00778 0.00808 1.67239 A49 0.81700 0.00022 0.00000 0.00420 0.00412 0.82111 A50 0.99261 0.00048 0.00000 0.00522 0.00515 0.99776 A51 2.11009 -0.00033 0.00000 0.01136 0.01153 2.12162 A52 1.79610 0.00080 0.00000 -0.00182 -0.00190 1.79421 A53 1.91987 -0.00077 0.00000 -0.02295 -0.02296 1.89690 A54 1.90077 -0.00014 0.00000 -0.00108 -0.00109 1.89968 A55 1.71610 0.00061 0.00000 0.01529 0.01533 1.73143 A56 3.71597 0.00003 0.00000 -0.02477 -0.02486 3.69111 A57 4.10248 0.00024 0.00000 0.01360 0.01360 4.11607 A58 0.89616 -0.00072 0.00000 -0.01597 -0.01596 0.88020 A59 1.13597 -0.00051 0.00000 -0.00760 -0.00764 1.12834 D1 3.08502 0.00061 0.00000 0.00808 0.00813 3.09315 D2 -0.01038 -0.00014 0.00000 0.00069 0.00065 -0.00973 D3 -0.42959 -0.00049 0.00000 0.01010 0.00998 -0.41961 D4 -1.54626 -0.00022 0.00000 -0.02231 -0.02208 -1.56834 D5 3.07261 -0.00051 0.00000 -0.03009 -0.03016 3.04245 D6 2.65324 0.00055 0.00000 0.01983 0.01976 2.67300 D7 1.53657 0.00081 0.00000 -0.01258 -0.01230 1.52427 D8 -0.12774 0.00053 0.00000 -0.02036 -0.02038 -0.14812 D9 -3.04060 0.00075 0.00000 0.02749 0.02749 -3.01311 D10 0.13420 -0.00028 0.00000 0.01761 0.01765 0.15184 D11 0.85327 -0.00055 0.00000 -0.04131 -0.04135 0.81192 D12 2.97628 -0.00027 0.00000 -0.03703 -0.03701 2.93927 D13 -1.12620 -0.00051 0.00000 -0.05062 -0.05060 -1.17680 D14 -2.32300 0.00050 0.00000 -0.03150 -0.03144 -2.35443 D15 -0.19999 0.00078 0.00000 -0.02722 -0.02709 -0.22709 D16 1.98071 0.00053 0.00000 -0.04081 -0.04069 1.94002 D17 3.06910 -0.00062 0.00000 -0.00223 -0.00236 3.06674 D18 0.83661 -0.00039 0.00000 0.01945 0.01920 0.85581 D19 -1.15336 -0.00003 0.00000 0.00658 0.00647 -1.14689 D20 -1.55377 -0.00030 0.00000 0.00395 0.00393 -1.54984 D21 0.27439 -0.00010 0.00000 0.00376 0.00372 0.27811 D22 -1.95810 0.00013 0.00000 0.02543 0.02528 -1.93282 D23 2.33512 0.00049 0.00000 0.01257 0.01255 2.34767 D24 1.93470 0.00022 0.00000 0.00994 0.01001 1.94471 D25 0.10499 0.00015 0.00000 0.00476 0.00471 0.10970 D26 3.00106 0.00043 0.00000 0.00994 0.00999 3.01104 D27 2.89907 -0.00048 0.00000 -0.00164 -0.00177 2.89729 D28 -0.48806 -0.00019 0.00000 0.00354 0.00351 -0.48455 D29 -0.74452 -0.00011 0.00000 -0.05989 -0.05979 -0.80431 D30 -2.83444 -0.00003 0.00000 -0.07211 -0.07198 -2.90642 D31 1.39476 -0.00013 0.00000 -0.07301 -0.07295 1.32182 D32 -2.96229 -0.00004 0.00000 -0.04346 -0.04355 -3.00584 D33 1.23098 0.00004 0.00000 -0.05568 -0.05574 1.17523 D34 -0.82300 -0.00005 0.00000 -0.05659 -0.05671 -0.87971 D35 1.09686 -0.00057 0.00000 -0.06254 -0.06265 1.03421 D36 -0.99306 -0.00049 0.00000 -0.07476 -0.07484 -1.06790 D37 -3.04704 -0.00058 0.00000 -0.07567 -0.07581 -3.12285 D38 -0.08844 -0.00081 0.00000 -0.07136 -0.07124 -0.15968 D39 -2.17836 -0.00074 0.00000 -0.08358 -0.08343 -2.26179 D40 2.05084 -0.00083 0.00000 -0.08449 -0.08440 1.96645 D41 -1.51276 0.00000 0.00000 -0.04983 -0.04978 -1.56254 D42 -0.28143 0.00009 0.00000 -0.00442 -0.00442 -0.28585 D43 1.26383 0.00021 0.00000 -0.00937 -0.00932 1.25450 D44 0.52087 0.00007 0.00000 -0.04423 -0.04423 0.47664 D45 1.75219 0.00016 0.00000 0.00118 0.00113 1.75333 D46 -2.98574 0.00029 0.00000 -0.00377 -0.00377 -2.98950 D47 2.74137 0.00008 0.00000 -0.03339 -0.03306 2.70831 D48 -2.31049 0.00017 0.00000 0.01201 0.01230 -2.29819 D49 -0.76523 0.00030 0.00000 0.00706 0.00740 -0.75783 D50 2.68192 -0.00026 0.00000 -0.00480 -0.00468 2.67724 D51 1.54603 0.00013 0.00000 0.02348 0.02342 1.56945 D52 3.00298 0.00018 0.00000 0.00531 0.00539 3.00836 D53 0.11304 -0.00009 0.00000 -0.00033 -0.00035 0.11269 D54 -1.05052 0.00026 0.00000 0.00049 0.00071 -1.04981 D55 2.34272 -0.00001 0.00000 -0.00515 -0.00502 2.33770 D56 0.84536 0.00042 0.00000 0.00560 0.00562 0.85098 D57 -2.04458 0.00015 0.00000 -0.00004 -0.00011 -2.04469 D58 0.61877 0.00051 0.00000 0.01735 0.01742 0.63619 D59 -2.27117 0.00023 0.00000 0.01171 0.01169 -2.25948 D60 -3.09638 -0.00014 0.00000 -0.04083 -0.04085 -3.13722 D61 -1.05985 -0.00003 0.00000 -0.04116 -0.04110 -1.10095 D62 1.06673 -0.00042 0.00000 -0.04391 -0.04387 1.02286 D63 -0.85244 0.00015 0.00000 -0.04110 -0.04112 -0.89356 D64 1.18408 0.00027 0.00000 -0.04143 -0.04137 1.14271 D65 -2.97252 -0.00013 0.00000 -0.04418 -0.04414 -3.01667 D66 1.20674 -0.00023 0.00000 -0.04521 -0.04524 1.16150 D67 -3.03992 -0.00011 0.00000 -0.04554 -0.04549 -3.08542 D68 -0.91334 -0.00051 0.00000 -0.04829 -0.04827 -0.96161 D69 0.81071 -0.00036 0.00000 -0.04966 -0.04967 0.76104 D70 2.84723 -0.00024 0.00000 -0.04999 -0.04992 2.79732 D71 -1.30937 -0.00064 0.00000 -0.05274 -0.05269 -1.36207 D72 1.36903 0.00043 0.00000 -0.00722 -0.00726 1.36177 D73 -0.70262 -0.00030 0.00000 -0.01195 -0.01204 -0.71466 D74 -2.83079 -0.00025 0.00000 -0.01887 -0.01873 -2.84952 D75 -0.83739 0.00032 0.00000 -0.00833 -0.00841 -0.84581 D76 -2.90904 -0.00042 0.00000 -0.01306 -0.01319 -2.92224 D77 1.24597 -0.00036 0.00000 -0.01998 -0.01988 1.22609 D78 -2.93781 0.00054 0.00000 -0.00030 -0.00056 -2.93837 D79 1.27372 -0.00019 0.00000 -0.00503 -0.00533 1.26839 D80 -0.85445 -0.00014 0.00000 -0.01195 -0.01202 -0.86647 D81 0.43636 -0.00028 0.00000 -0.02457 -0.02450 0.41187 D82 2.29409 -0.00010 0.00000 -0.01033 -0.01043 2.28366 D83 -0.15430 0.00019 0.00000 0.06684 0.06697 -0.08733 D84 1.90720 0.00060 0.00000 0.08687 0.08685 1.99405 D85 -2.30192 0.00050 0.00000 0.08594 0.08606 -2.21585 D86 -2.24977 -0.00004 0.00000 0.06682 0.06695 -2.18282 D87 -0.18827 0.00037 0.00000 0.08685 0.08684 -0.10144 D88 1.88580 0.00028 0.00000 0.08592 0.08605 1.97184 D89 1.95280 0.00003 0.00000 0.06739 0.06742 2.02022 D90 -2.26889 0.00044 0.00000 0.08742 0.08730 -2.18159 D91 -0.19482 0.00035 0.00000 0.08648 0.08651 -0.10831 D92 2.37678 -0.00127 0.00000 -0.01864 -0.01839 2.35839 D93 1.90501 -0.00112 0.00000 -0.01565 -0.01547 1.88954 D94 0.19975 -0.00029 0.00000 0.03112 0.03136 0.23111 D95 2.45905 -0.00027 0.00000 0.04304 0.04343 2.50248 D96 -2.65653 0.00008 0.00000 0.00207 0.00204 -2.65449 D97 -0.39722 0.00010 0.00000 0.01398 0.01411 -0.38311 D98 2.27270 0.00045 0.00000 0.04565 0.04550 2.31820 D99 2.05998 0.00053 0.00000 0.05008 0.05001 2.10999 D100 2.68339 0.00051 0.00000 -0.00420 -0.00416 2.67923 D101 2.44105 0.00068 0.00000 -0.00265 -0.00261 2.43844 D102 -1.63179 -0.00021 0.00000 0.01535 0.01542 -1.61637 D103 -1.95457 -0.00010 0.00000 0.01509 0.01522 -1.93935 D104 -1.87296 -0.00011 0.00000 0.01451 0.01457 -1.85838 D105 -2.19574 0.00001 0.00000 0.01424 0.01438 -2.18136 D106 2.22127 -0.00040 0.00000 0.01129 0.01128 2.23256 D107 1.78829 -0.00062 0.00000 0.01058 0.01062 1.79891 Item Value Threshold Converged? Maximum Force 0.007582 0.000450 NO RMS Force 0.000913 0.000300 NO Maximum Displacement 0.163060 0.001800 NO RMS Displacement 0.029851 0.001200 NO Predicted change in Energy=-8.816420D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.485698 0.980479 -1.406600 2 8 0 0.504655 5.482033 -1.029478 3 6 0 0.928067 4.380700 -0.801915 4 6 0 0.828771 2.051350 -1.002242 5 8 0 0.186392 3.222625 -1.289851 6 6 0 4.070999 3.880603 -1.268636 7 6 0 3.462823 4.386228 0.063532 8 6 0 3.501946 1.756299 -0.310363 9 6 0 4.139671 2.482936 -1.387332 10 1 0 4.687934 4.521990 -1.873252 11 1 0 4.431113 2.021953 -2.311234 12 1 0 3.436593 0.690912 -0.456683 13 1 0 3.501175 5.461890 0.135231 14 6 0 4.206274 2.148833 1.026467 15 1 0 3.730952 1.600900 1.831313 16 1 0 5.241211 1.834694 0.982023 17 6 0 4.113679 3.688320 1.273347 18 1 0 3.505038 3.889007 2.145254 19 1 0 5.100442 4.095420 1.455903 20 6 0 2.068896 3.837627 -0.180479 21 1 0 2.937143 3.846693 -1.763882 22 6 0 1.989878 2.393260 -0.076735 23 1 0 1.780516 1.986887 0.909241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.517362 0.000000 3 C 3.481786 1.201663 0.000000 4 C 1.194976 3.446067 2.340057 0.000000 5 O 2.265046 2.296521 1.459212 1.366476 0.000000 6 C 4.613472 3.916705 3.216512 3.732181 3.939994 7 C 4.756436 3.338594 2.678435 3.677738 3.731034 8 C 3.301724 4.835490 3.708633 2.776979 3.755317 9 C 3.950856 4.726096 3.776060 3.361045 4.023066 10 H 5.515328 4.374181 3.912075 4.664317 4.721502 11 H 4.179633 5.388147 4.484760 3.832909 4.527968 12 H 3.113515 5.646167 4.475090 2.991515 4.203278 13 H 5.617240 3.214978 2.944164 4.479663 4.246523 14 C 4.596471 5.388795 4.367019 3.941153 4.762122 15 H 4.626086 5.801406 4.745245 4.081004 4.993552 16 H 5.389814 6.307470 5.316747 4.842919 5.713051 17 C 5.260871 4.641709 3.864483 4.318402 4.712795 18 H 5.494690 4.649619 3.945675 4.521739 4.822595 19 H 6.260402 5.405651 4.752667 5.335529 5.696386 20 C 3.489008 2.423163 1.408049 2.324648 2.269967 21 H 3.788458 3.021703 2.290619 2.872035 2.860209 22 C 2.455004 3.557263 2.367118 1.523691 2.326383 23 H 2.837698 4.195533 3.063506 2.136292 2.984005 6 7 8 9 10 6 C 0.000000 7 C 1.549260 0.000000 8 C 2.398911 2.656662 0.000000 9 C 1.404378 2.487097 1.447259 0.000000 10 H 1.075893 2.295748 3.390904 2.166668 0.000000 11 H 2.161313 3.488108 2.222028 1.072865 2.551072 12 H 3.351995 3.731846 1.077372 2.138172 4.271964 13 H 2.189980 1.078731 3.732286 3.405884 2.515117 14 C 2.878337 2.546743 1.561178 2.437722 3.777861 15 H 3.862947 3.309834 2.159484 3.362249 4.813770 16 H 3.258927 3.242933 2.168283 2.692109 3.959832 17 C 2.549603 1.540891 2.571976 2.921103 3.305429 18 H 3.460496 2.140696 3.252462 3.854733 4.236544 19 H 2.920447 2.169116 3.338618 3.406930 3.381626 20 C 2.279111 1.517741 2.530302 2.753142 3.192678 21 H 1.237759 1.976582 2.607961 1.856797 1.879695 22 C 2.822035 2.482169 1.657302 2.519389 3.877946 23 H 3.684511 3.049954 2.122245 3.329554 4.756268 11 12 13 14 15 11 H 0.000000 12 H 2.490000 0.000000 13 H 4.322400 4.807990 0.000000 14 C 3.347671 2.217583 3.502544 0.000000 15 H 4.222346 2.479849 4.223357 1.083484 0.000000 16 H 3.396596 2.575802 4.111123 1.082476 1.748380 17 C 3.965699 3.526458 2.194544 1.561904 2.194340 18 H 4.919736 4.123418 2.552287 2.184405 2.320568 19 H 4.351849 4.244650 2.483761 2.184755 2.870378 20 C 3.662903 3.442194 2.188454 2.979451 3.436959 21 H 2.420995 3.452126 2.556096 3.504207 4.312673 22 C 3.330238 2.266128 3.427162 2.487812 2.701818 23 H 4.171134 2.507567 3.954163 2.433982 2.191666 16 17 18 19 20 16 H 0.000000 17 C 2.189093 0.000000 18 H 2.930462 1.082101 0.000000 19 H 2.314144 1.082940 1.750179 0.000000 20 C 3.927688 2.513373 2.733895 3.454631 0.000000 21 H 4.110579 3.260994 3.950398 3.886996 1.805852 22 C 3.464698 2.830271 3.077370 3.862892 1.450242 23 H 3.464803 2.910514 2.849520 3.970725 2.167001 21 22 23 21 H 0.000000 22 C 2.419968 0.000000 23 H 3.455756 1.086794 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.931932 2.302893 0.037326 2 8 0 -2.122445 -2.209917 -0.032090 3 6 0 -1.562248 -1.153893 -0.154516 4 6 0 -1.548649 1.186111 -0.146688 5 8 0 -2.339345 0.076303 -0.044799 6 6 0 1.225409 -0.770896 1.403762 7 6 0 1.105351 -1.356980 -0.025327 8 6 0 1.207536 1.290056 0.176191 9 6 0 1.353218 0.626743 1.454217 10 1 0 1.529747 -1.388316 2.230635 11 1 0 1.323888 1.149394 2.390708 12 1 0 1.175391 2.365922 0.223196 13 1 0 1.084553 -2.435434 -0.012390 14 6 0 2.316707 0.751734 -0.781527 15 1 0 2.209388 1.252258 -1.736460 16 1 0 3.285757 1.017353 -0.378858 17 6 0 2.202336 -0.796718 -0.951109 18 1 0 1.938174 -1.040359 -1.971795 19 1 0 3.153760 -1.265725 -0.732969 20 6 0 -0.235649 -0.721976 -0.344741 21 1 0 -0.004697 -0.639616 1.444387 22 6 0 -0.160686 0.710564 -0.557843 23 1 0 0.033869 1.041832 -1.574470 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2806302 0.8360851 0.6267448 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.0868019912 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.82D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\final project\Dielsalder_react_prod_ENDO_Qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999962 0.007648 -0.001047 -0.004115 Ang= 1.00 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.538629282 A.U. after 15 cycles NFock= 15 Conv=0.76D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000292806 0.000276129 0.000108560 2 8 0.000198757 -0.000499575 -0.000203168 3 6 -0.001377081 0.000972123 -0.000815802 4 6 -0.001354410 0.002058109 -0.001080382 5 8 0.000562645 -0.002161682 0.000549717 6 6 0.000166498 -0.000013297 0.000406141 7 6 -0.000528890 -0.000902389 0.000149587 8 6 -0.000358981 0.000457150 0.000100580 9 6 -0.000244374 0.000511699 -0.000114233 10 1 -0.000139003 -0.000055181 -0.000194723 11 1 0.000364227 -0.000074738 0.000117257 12 1 0.000078767 -0.000275217 -0.000202477 13 1 -0.000379024 -0.000126790 -0.000048702 14 6 0.000308113 -0.000303956 -0.000086653 15 1 -0.000352479 0.000160654 -0.000168668 16 1 -0.000089042 -0.000278676 0.000412002 17 6 0.000248358 0.000095475 0.000040204 18 1 0.000367320 0.000304305 0.000139298 19 1 0.000170837 -0.000170296 -0.000404043 20 6 0.001375324 0.000412524 0.000967352 21 1 -0.000201911 0.000032487 0.000123548 22 6 0.000780862 -0.000826597 0.000301622 23 1 0.000110682 0.000407740 -0.000097020 ------------------------------------------------------------------- Cartesian Forces: Max 0.002161682 RMS 0.000599821 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001894149 RMS 0.000229037 Search for a saddle point. Step number 134 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 106 108 109 110 111 112 114 115 118 119 122 123 124 125 128 129 130 131 132 133 134 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01734 0.00124 0.00388 0.00643 0.00877 Eigenvalues --- 0.01400 0.01644 0.01778 0.01997 0.02597 Eigenvalues --- 0.02719 0.02868 0.03044 0.03282 0.03722 Eigenvalues --- 0.03987 0.04195 0.04338 0.04438 0.04691 Eigenvalues --- 0.05063 0.05459 0.05949 0.06196 0.06750 Eigenvalues --- 0.06943 0.07760 0.08061 0.08516 0.10701 Eigenvalues --- 0.11268 0.11660 0.12182 0.12691 0.13450 Eigenvalues --- 0.16229 0.17257 0.18717 0.19603 0.21178 Eigenvalues --- 0.23557 0.23908 0.24341 0.26025 0.26674 Eigenvalues --- 0.27794 0.28267 0.28358 0.29644 0.29649 Eigenvalues --- 0.30068 0.30710 0.30737 0.31392 0.35200 Eigenvalues --- 0.35425 0.35704 0.36129 0.36867 0.45965 Eigenvalues --- 0.57698 0.85788 0.874901000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R27 D21 D28 D23 D22 1 0.49471 0.23608 -0.22764 0.21732 0.21512 D27 D38 D41 D20 D44 1 -0.21170 -0.17719 0.17386 -0.16963 0.15390 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00098 0.00327 -0.00027 -0.01734 2 R2 0.00069 0.00917 0.00088 0.00124 3 R3 -0.02362 0.03211 0.00005 0.00388 4 R4 0.01052 -0.04611 -0.00020 0.00643 5 R5 -0.01779 -0.01496 0.00049 0.00877 6 R6 0.00272 0.00882 0.00019 0.01400 7 R7 -0.00855 -0.01365 -0.00012 0.01644 8 R8 -0.02301 0.07041 0.00002 0.01778 9 R9 0.00076 0.00635 0.00002 0.01997 10 R10 -0.00778 0.00148 -0.00010 0.02597 11 R11 0.00337 -0.00499 -0.00019 0.02719 12 R12 -0.02701 -0.02267 -0.00022 0.02868 13 R13 -0.24294 0.04755 -0.00007 0.03044 14 R14 -0.00796 -0.05156 -0.00005 0.03282 15 R15 0.01137 0.00626 0.00007 0.03722 16 R16 -0.04061 0.00899 0.00000 0.03987 17 R17 -0.21939 0.06002 0.00005 0.04195 18 R18 -0.17445 0.01700 0.00001 0.04338 19 R19 0.00090 0.00392 0.00001 0.04438 20 R20 -0.27599 0.01347 0.00020 0.04691 21 R21 -0.23221 -0.08528 0.00014 0.05063 22 R22 0.00158 0.00000 -0.00012 0.05459 23 R23 0.00164 -0.00046 0.00001 0.05949 24 R24 -0.05436 0.00483 -0.00039 0.06196 25 R25 0.00164 -0.00084 0.00015 0.06750 26 R26 0.00162 -0.00008 -0.00024 0.06943 27 R27 -0.04999 0.49471 -0.00009 0.07760 28 R28 0.07808 -0.02076 0.00004 0.08061 29 R29 -0.04192 0.00816 -0.00010 0.08516 30 A1 -0.01376 -0.01511 -0.00026 0.10701 31 A2 -0.01237 0.00974 0.00013 0.11268 32 A3 0.02552 0.00663 -0.00009 0.11660 33 A4 -0.01300 0.01705 0.00004 0.12182 34 A5 -0.00615 -0.01085 0.00010 0.12691 35 A6 0.01874 -0.00542 -0.00039 0.13450 36 A7 -0.00043 -0.00719 0.00057 0.16229 37 A8 -0.02111 -0.03046 -0.00150 0.17257 38 A9 0.02081 -0.00661 -0.00073 0.18717 39 A10 0.00135 -0.04435 -0.00049 0.19603 40 A11 -0.01998 -0.01992 0.00079 0.21178 41 A12 -0.00009 0.03883 0.00028 0.23557 42 A13 0.12216 0.01650 -0.00001 0.23908 43 A14 0.10137 -0.13156 0.00005 0.24341 44 A15 -0.02593 0.00456 0.00002 0.26025 45 A16 0.05281 -0.01817 0.00126 0.26674 46 A17 -0.11052 -0.01930 -0.00006 0.27794 47 A18 0.04619 0.04726 -0.00006 0.28267 48 A19 -0.01801 0.00503 0.00039 0.28358 49 A20 0.04745 0.01048 0.00003 0.29644 50 A21 0.13459 -0.02046 0.00008 0.29649 51 A22 0.14624 -0.01340 0.00016 0.30068 52 A23 -0.04157 0.00251 -0.00063 0.30710 53 A24 -0.04445 0.00775 -0.00011 0.30737 54 A25 -0.07635 -0.00803 0.00044 0.31392 55 A26 -0.09449 -0.00056 0.00006 0.35200 56 A27 -0.01872 0.01392 -0.00032 0.35425 57 A28 0.00872 -0.01613 0.00009 0.35704 58 A29 0.01486 -0.00145 -0.00037 0.36129 59 A30 0.02062 -0.01447 0.00096 0.36867 60 A31 0.00118 0.00122 0.00022 0.45965 61 A32 -0.03574 0.00131 -0.00050 0.57698 62 A33 -0.00601 -0.00093 0.00026 0.85788 63 A34 0.00379 -0.00397 -0.00062 0.87490 64 A35 0.01707 0.01623 0.000001000.00000 65 A36 0.01151 -0.00272 0.000001000.00000 66 A37 -0.01219 -0.01875 0.000001000.00000 67 A38 0.00504 0.02345 0.000001000.00000 68 A39 -0.00154 -0.01695 0.000001000.00000 69 A40 -0.00530 0.00889 0.000001000.00000 70 A41 0.00214 0.00569 0.000001000.00000 71 A42 0.02630 -0.06711 0.000001000.00000 72 A43 -0.07276 -0.07697 0.000001000.00000 73 A44 -0.03212 0.01459 0.000001000.00000 74 A45 -0.07831 -0.11147 0.000001000.00000 75 A46 -0.03886 0.00339 0.000001000.00000 76 A47 -0.10487 -0.06239 0.000001000.00000 77 A48 0.00344 0.01160 0.000001000.00000 78 A49 0.03306 -0.06015 0.000001000.00000 79 A50 0.06423 -0.02271 0.000001000.00000 80 A51 -0.10098 -0.02177 0.000001000.00000 81 A52 -0.01421 0.01306 0.000001000.00000 82 A53 0.04937 0.02899 0.000001000.00000 83 A54 -0.00102 0.01247 0.000001000.00000 84 A55 0.02624 -0.02526 0.000001000.00000 85 A56 0.03515 0.04205 0.000001000.00000 86 A57 -0.06848 -0.01008 0.000001000.00000 87 A58 -0.03728 0.02302 0.000001000.00000 88 A59 -0.00060 0.02771 0.000001000.00000 89 D1 -0.00344 -0.04075 0.000001000.00000 90 D2 0.00965 -0.06766 0.000001000.00000 91 D3 -0.18609 -0.12464 0.000001000.00000 92 D4 0.00880 0.08308 0.000001000.00000 93 D5 0.00536 0.07148 0.000001000.00000 94 D6 -0.20239 -0.09148 0.000001000.00000 95 D7 -0.00751 0.11624 0.000001000.00000 96 D8 -0.01095 0.10464 0.000001000.00000 97 D9 -0.01546 0.03729 0.000001000.00000 98 D10 0.00178 0.00490 0.000001000.00000 99 D11 0.09048 0.00660 0.000001000.00000 100 D12 0.01121 0.02048 0.000001000.00000 101 D13 0.07968 0.03056 0.000001000.00000 102 D14 0.07210 0.04144 0.000001000.00000 103 D15 -0.00717 0.05533 0.000001000.00000 104 D16 0.06131 0.06540 0.000001000.00000 105 D17 -0.02587 -0.01484 0.000001000.00000 106 D18 0.02420 -0.03579 0.000001000.00000 107 D19 0.08908 -0.03360 0.000001000.00000 108 D20 0.02244 -0.16963 0.000001000.00000 109 D21 -0.02870 0.23608 0.000001000.00000 110 D22 0.02136 0.21512 0.000001000.00000 111 D23 0.08625 0.21732 0.000001000.00000 112 D24 0.01961 0.08128 0.000001000.00000 113 D25 -0.03624 0.03156 0.000001000.00000 114 D26 -0.01306 0.01562 0.000001000.00000 115 D27 -0.02909 -0.21170 0.000001000.00000 116 D28 -0.00591 -0.22764 0.000001000.00000 117 D29 -0.03155 0.02075 0.000001000.00000 118 D30 -0.02896 0.05476 0.000001000.00000 119 D31 -0.02720 0.04572 0.000001000.00000 120 D32 0.01557 0.01280 0.000001000.00000 121 D33 0.01817 0.04680 0.000001000.00000 122 D34 0.01993 0.03777 0.000001000.00000 123 D35 0.05690 0.04970 0.000001000.00000 124 D36 0.05949 0.08370 0.000001000.00000 125 D37 0.06125 0.07467 0.000001000.00000 126 D38 0.09735 -0.17719 0.000001000.00000 127 D39 0.09994 -0.14319 0.000001000.00000 128 D40 0.10170 -0.15222 0.000001000.00000 129 D41 0.13120 0.17386 0.000001000.00000 130 D42 -0.07553 -0.01718 0.000001000.00000 131 D43 -0.06150 -0.02347 0.000001000.00000 132 D44 0.19323 0.15390 0.000001000.00000 133 D45 -0.01351 -0.03714 0.000001000.00000 134 D46 0.00053 -0.04343 0.000001000.00000 135 D47 0.10705 0.12887 0.000001000.00000 136 D48 -0.09968 -0.06217 0.000001000.00000 137 D49 -0.08565 -0.06846 0.000001000.00000 138 D50 -0.05909 -0.11046 0.000001000.00000 139 D51 -0.14979 0.11902 0.000001000.00000 140 D52 0.02434 -0.02387 0.000001000.00000 141 D53 0.00171 -0.00535 0.000001000.00000 142 D54 -0.00569 -0.00782 0.000001000.00000 143 D55 -0.02833 0.01070 0.000001000.00000 144 D56 -0.00954 -0.02164 0.000001000.00000 145 D57 -0.03218 -0.00312 0.000001000.00000 146 D58 -0.03119 -0.00308 0.000001000.00000 147 D59 -0.05382 0.01544 0.000001000.00000 148 D60 0.00186 -0.01261 0.000001000.00000 149 D61 0.00664 -0.02096 0.000001000.00000 150 D62 0.00592 0.00089 0.000001000.00000 151 D63 -0.01532 0.00444 0.000001000.00000 152 D64 -0.01053 -0.00392 0.000001000.00000 153 D65 -0.01126 0.01793 0.000001000.00000 154 D66 -0.13096 0.00996 0.000001000.00000 155 D67 -0.12618 0.00161 0.000001000.00000 156 D68 -0.12690 0.02346 0.000001000.00000 157 D69 -0.12920 0.00049 0.000001000.00000 158 D70 -0.12441 -0.00786 0.000001000.00000 159 D71 -0.12514 0.01399 0.000001000.00000 160 D72 -0.05434 -0.02836 0.000001000.00000 161 D73 0.03995 -0.04164 0.000001000.00000 162 D74 -0.02287 -0.02242 0.000001000.00000 163 D75 -0.09546 -0.02568 0.000001000.00000 164 D76 -0.00118 -0.03896 0.000001000.00000 165 D77 -0.06399 -0.01974 0.000001000.00000 166 D78 0.01288 -0.02767 0.000001000.00000 167 D79 0.10717 -0.04094 0.000001000.00000 168 D80 0.04435 -0.02172 0.000001000.00000 169 D81 0.01567 -0.03588 0.000001000.00000 170 D82 0.00913 -0.02329 0.000001000.00000 171 D83 0.02123 -0.01364 0.000001000.00000 172 D84 0.01240 -0.04920 0.000001000.00000 173 D85 0.01081 -0.04718 0.000001000.00000 174 D86 0.01638 0.00631 0.000001000.00000 175 D87 0.00755 -0.02925 0.000001000.00000 176 D88 0.00596 -0.02723 0.000001000.00000 177 D89 0.01047 -0.00044 0.000001000.00000 178 D90 0.00163 -0.03600 0.000001000.00000 179 D91 0.00004 -0.03397 0.000001000.00000 180 D92 0.08639 -0.00358 0.000001000.00000 181 D93 0.09551 -0.02784 0.000001000.00000 182 D94 0.00727 -0.09943 0.000001000.00000 183 D95 -0.12435 -0.11010 0.000001000.00000 184 D96 0.14751 0.07170 0.000001000.00000 185 D97 0.01588 0.06104 0.000001000.00000 186 D98 -0.13706 -0.09786 0.000001000.00000 187 D99 -0.14681 -0.09046 0.000001000.00000 188 D100 0.09025 -0.02316 0.000001000.00000 189 D101 0.10942 -0.03393 0.000001000.00000 190 D102 -0.00223 -0.06736 0.000001000.00000 191 D103 -0.01180 -0.05450 0.000001000.00000 192 D104 0.01647 -0.07056 0.000001000.00000 193 D105 0.00691 -0.05770 0.000001000.00000 194 D106 -0.07893 -0.02557 0.000001000.00000 195 D107 -0.10552 -0.01500 0.000001000.00000 RFO step: Lambda0=4.311461825D-06 Lambda=-5.20626243D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03443396 RMS(Int)= 0.00097855 Iteration 2 RMS(Cart)= 0.00113177 RMS(Int)= 0.00020356 Iteration 3 RMS(Cart)= 0.00000041 RMS(Int)= 0.00020356 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25818 -0.00037 0.00000 0.00071 0.00071 2.25889 R2 2.27081 -0.00049 0.00000 -0.00291 -0.00291 2.26791 R3 2.75751 0.00034 0.00000 0.00656 0.00671 2.76422 R4 2.66083 0.00145 0.00000 0.00930 0.00929 2.67011 R5 2.58226 -0.00189 0.00000 -0.02020 -0.02010 2.56216 R6 2.87936 0.00047 0.00000 0.00492 0.00483 2.88418 R7 2.92768 -0.00017 0.00000 -0.00419 -0.00417 2.92351 R8 2.65389 -0.00032 0.00000 -0.00080 -0.00083 2.65306 R9 2.03314 0.00000 0.00000 0.00005 0.00005 2.03319 R10 2.03851 -0.00003 0.00000 -0.00050 -0.00040 2.03811 R11 2.91186 0.00014 0.00000 -0.00090 -0.00089 2.91097 R12 2.86811 -0.00020 0.00000 -0.00279 -0.00290 2.86521 R13 3.73520 0.00005 0.00000 -0.00516 -0.00519 3.73001 R14 2.73492 0.00002 0.00000 0.00200 0.00196 2.73688 R15 2.03594 0.00025 0.00000 0.00255 0.00265 2.03859 R16 2.95020 0.00000 0.00000 -0.00086 -0.00069 2.94951 R17 3.13185 -0.00011 0.00000 -0.01206 -0.01211 3.11974 R18 4.01046 -0.00019 0.00000 -0.00686 -0.00698 4.00348 R19 2.02742 0.00003 0.00000 0.00009 0.00009 2.02751 R20 4.73861 0.00005 0.00000 -0.01355 -0.01358 4.72503 R21 4.83032 -0.00011 0.00000 -0.02316 -0.02325 4.80707 R22 2.04749 -0.00005 0.00000 -0.00025 -0.00025 2.04724 R23 2.04558 -0.00002 0.00000 -0.00054 -0.00054 2.04504 R24 2.95157 0.00015 0.00000 0.00391 0.00418 2.95575 R25 2.04487 -0.00004 0.00000 -0.00061 -0.00061 2.04427 R26 2.04646 0.00002 0.00000 0.00050 0.00050 2.04696 R27 3.41257 -0.00031 0.00000 0.00814 0.00824 3.42081 R28 2.74056 -0.00022 0.00000 0.00361 0.00332 2.74389 R29 2.05374 -0.00017 0.00000 -0.00182 -0.00179 2.05195 A1 2.07711 0.00002 0.00000 -0.00285 -0.00275 2.07435 A2 2.37828 0.00033 0.00000 0.00485 0.00494 2.38323 A3 1.82688 -0.00036 0.00000 -0.00233 -0.00255 1.82433 A4 2.16753 -0.00012 0.00000 0.00510 0.00528 2.17281 A5 2.24645 -0.00047 0.00000 -0.00781 -0.00763 2.23882 A6 1.86893 0.00058 0.00000 0.00275 0.00240 1.87132 A7 1.95082 0.00024 0.00000 0.00132 0.00114 1.95196 A8 2.00058 0.00010 0.00000 -0.00437 -0.00462 1.99597 A9 2.11036 0.00007 0.00000 0.00401 0.00411 2.11447 A10 2.11503 -0.00014 0.00000 -0.00317 -0.00312 2.11190 A11 1.94833 -0.00001 0.00000 -0.00316 -0.00320 1.94513 A12 1.94066 -0.00009 0.00000 -0.01576 -0.01606 1.92460 A13 1.67531 0.00004 0.00000 0.00262 0.00284 1.67815 A14 0.67667 0.00013 0.00000 -0.00135 -0.00119 0.67548 A15 1.96539 0.00007 0.00000 0.00362 0.00388 1.96927 A16 1.98643 -0.00018 0.00000 -0.01206 -0.01217 1.97426 A17 1.92884 0.00018 0.00000 0.02401 0.02384 1.95268 A18 2.36684 0.00003 0.00000 0.00155 0.00092 2.36776 A19 2.00662 -0.00001 0.00000 -0.00236 -0.00245 2.00417 A20 1.88827 0.00004 0.00000 0.01091 0.01078 1.89906 A21 1.89016 -0.00003 0.00000 -0.00444 -0.00429 1.88587 A22 2.38987 -0.00006 0.00000 -0.00034 -0.00030 2.38957 A23 1.97393 -0.00007 0.00000 -0.00337 -0.00302 1.97091 A24 1.92182 0.00002 0.00000 0.00127 0.00127 1.92309 A25 1.76631 0.00006 0.00000 -0.00202 -0.00236 1.76395 A26 1.41672 0.00004 0.00000 0.00153 0.00129 1.41801 A27 1.99900 -0.00007 0.00000 0.00187 0.00165 2.00065 A28 2.11028 0.00004 0.00000 0.00043 0.00055 2.11083 A29 2.14694 0.00003 0.00000 -0.00255 -0.00244 2.14450 A30 1.88705 0.00002 0.00000 -0.00795 -0.00765 1.87940 A31 1.89992 0.00005 0.00000 0.00758 0.00794 1.90786 A32 1.93524 -0.00013 0.00000 0.00010 -0.00104 1.93420 A33 1.87881 -0.00004 0.00000 -0.00120 -0.00137 1.87745 A34 1.93375 0.00001 0.00000 -0.00218 -0.00188 1.93187 A35 1.92752 0.00009 0.00000 0.00356 0.00387 1.93139 A36 1.92555 -0.00005 0.00000 0.00047 -0.00087 1.92469 A37 1.88710 -0.00008 0.00000 0.01193 0.01232 1.89942 A38 1.92513 0.00007 0.00000 -0.01332 -0.01299 1.91214 A39 1.92144 0.00008 0.00000 0.00489 0.00522 1.92666 A40 1.92107 -0.00002 0.00000 -0.00431 -0.00399 1.91708 A41 1.88280 -0.00001 0.00000 0.00063 0.00047 1.88327 A42 2.31267 0.00035 0.00000 -0.00155 -0.00139 2.31128 A43 1.57143 -0.00006 0.00000 -0.00323 -0.00326 1.56817 A44 1.95148 -0.00026 0.00000 -0.00485 -0.00481 1.94667 A45 1.26356 0.00014 0.00000 -0.00374 -0.00376 1.25981 A46 1.98072 -0.00012 0.00000 0.00106 0.00068 1.98139 A47 3.52291 -0.00032 0.00000 -0.00808 -0.00808 3.51483 A48 1.67239 -0.00017 0.00000 -0.01381 -0.01367 1.65872 A49 0.82111 -0.00004 0.00000 -0.00083 -0.00088 0.82023 A50 0.99776 -0.00009 0.00000 -0.00100 -0.00107 0.99668 A51 2.12162 0.00005 0.00000 -0.00231 -0.00208 2.11953 A52 1.79421 -0.00023 0.00000 -0.00372 -0.00370 1.79051 A53 1.89690 0.00007 0.00000 0.00233 0.00233 1.89924 A54 1.89968 0.00012 0.00000 0.00376 0.00362 1.90329 A55 1.73143 0.00001 0.00000 0.00297 0.00292 1.73434 A56 3.69111 -0.00015 0.00000 -0.00139 -0.00136 3.68975 A57 4.11607 0.00011 0.00000 0.00474 0.00479 4.12086 A58 0.88020 0.00001 0.00000 -0.00317 -0.00315 0.87705 A59 1.12834 0.00004 0.00000 0.00246 0.00249 1.13083 D1 3.09315 -0.00023 0.00000 -0.03323 -0.03320 3.05994 D2 -0.00973 -0.00008 0.00000 -0.02645 -0.02641 -0.03615 D3 -0.41961 0.00003 0.00000 -0.00797 -0.00800 -0.42761 D4 -1.56834 0.00002 0.00000 -0.00007 0.00003 -1.56831 D5 3.04245 0.00019 0.00000 0.01375 0.01370 3.05615 D6 2.67300 -0.00017 0.00000 -0.01688 -0.01698 2.65602 D7 1.52427 -0.00017 0.00000 -0.00898 -0.00895 1.51532 D8 -0.14812 0.00000 0.00000 0.00484 0.00472 -0.14340 D9 -3.01311 0.00000 0.00000 0.03846 0.03843 -2.97468 D10 0.15184 0.00014 0.00000 0.03659 0.03659 0.18844 D11 0.81192 -0.00004 0.00000 -0.03421 -0.03419 0.77774 D12 2.93927 -0.00004 0.00000 -0.03388 -0.03388 2.90539 D13 -1.17680 -0.00014 0.00000 -0.03862 -0.03867 -1.21547 D14 -2.35443 -0.00018 0.00000 -0.03199 -0.03202 -2.38646 D15 -0.22709 -0.00018 0.00000 -0.03166 -0.03171 -0.25880 D16 1.94002 -0.00029 0.00000 -0.03640 -0.03650 1.90352 D17 3.06674 0.00010 0.00000 0.00266 0.00262 3.06936 D18 0.85581 0.00010 0.00000 0.01266 0.01231 0.86812 D19 -1.14689 -0.00009 0.00000 -0.01065 -0.01071 -1.15759 D20 -1.54984 0.00001 0.00000 -0.01368 -0.01373 -1.56357 D21 0.27811 0.00004 0.00000 0.01391 0.01397 0.29208 D22 -1.93282 0.00004 0.00000 0.02391 0.02366 -1.90916 D23 2.34767 -0.00015 0.00000 0.00060 0.00064 2.34831 D24 1.94471 -0.00005 0.00000 -0.00243 -0.00238 1.94233 D25 0.10970 0.00003 0.00000 0.01628 0.01621 0.12591 D26 3.01104 0.00003 0.00000 0.01482 0.01485 3.02589 D27 2.89729 0.00014 0.00000 0.00659 0.00648 2.90378 D28 -0.48455 0.00014 0.00000 0.00513 0.00512 -0.47942 D29 -0.80431 -0.00018 0.00000 -0.06936 -0.06922 -0.87353 D30 -2.90642 -0.00020 0.00000 -0.08304 -0.08287 -2.98930 D31 1.32182 -0.00019 0.00000 -0.08332 -0.08327 1.23854 D32 -3.00584 -0.00014 0.00000 -0.05539 -0.05529 -3.06112 D33 1.17523 -0.00016 0.00000 -0.06907 -0.06894 1.10630 D34 -0.87971 -0.00014 0.00000 -0.06935 -0.06934 -0.94905 D35 1.03421 -0.00009 0.00000 -0.06194 -0.06208 0.97214 D36 -1.06790 -0.00011 0.00000 -0.07563 -0.07573 -1.14363 D37 -3.12285 -0.00010 0.00000 -0.07591 -0.07613 3.08421 D38 -0.15968 -0.00011 0.00000 -0.09130 -0.09130 -0.25098 D39 -2.26179 -0.00013 0.00000 -0.10498 -0.10495 -2.36674 D40 1.96645 -0.00012 0.00000 -0.10526 -0.10535 1.86109 D41 -1.56254 0.00015 0.00000 0.00696 0.00710 -1.55544 D42 -0.28585 0.00000 0.00000 -0.00083 -0.00088 -0.28673 D43 1.25450 -0.00004 0.00000 -0.01586 -0.01570 1.23880 D44 0.47664 0.00009 0.00000 0.00067 0.00087 0.47751 D45 1.75333 -0.00006 0.00000 -0.00712 -0.00710 1.74623 D46 -2.98950 -0.00010 0.00000 -0.02215 -0.02192 -3.01142 D47 2.70831 0.00018 0.00000 0.01616 0.01650 2.72481 D48 -2.29819 0.00004 0.00000 0.00837 0.00853 -2.28966 D49 -0.75783 0.00000 0.00000 -0.00665 -0.00629 -0.76413 D50 2.67724 0.00009 0.00000 -0.00213 -0.00209 2.67516 D51 1.56945 0.00015 0.00000 0.04071 0.04066 1.61011 D52 3.00836 -0.00010 0.00000 -0.00681 -0.00673 3.00164 D53 0.11269 -0.00011 0.00000 -0.00580 -0.00581 0.10688 D54 -1.04981 -0.00017 0.00000 -0.00403 -0.00362 -1.05343 D55 2.33770 -0.00017 0.00000 -0.00301 -0.00271 2.33500 D56 0.85098 -0.00010 0.00000 -0.00335 -0.00335 0.84763 D57 -2.04469 -0.00011 0.00000 -0.00234 -0.00244 -2.04713 D58 0.63619 -0.00010 0.00000 0.01032 0.01028 0.64647 D59 -2.25948 -0.00010 0.00000 0.01134 0.01119 -2.24828 D60 -3.13722 -0.00009 0.00000 -0.06566 -0.06574 3.08022 D61 -1.10095 -0.00011 0.00000 -0.06735 -0.06731 -1.16826 D62 1.02286 -0.00004 0.00000 -0.05785 -0.05786 0.96499 D63 -0.89356 -0.00013 0.00000 -0.06255 -0.06256 -0.95612 D64 1.14271 -0.00014 0.00000 -0.06424 -0.06414 1.07858 D65 -3.01667 -0.00007 0.00000 -0.05475 -0.05469 -3.07136 D66 1.16150 -0.00009 0.00000 -0.06375 -0.06379 1.09770 D67 -3.08542 -0.00011 0.00000 -0.06545 -0.06536 3.13241 D68 -0.96161 -0.00004 0.00000 -0.05595 -0.05592 -1.01753 D69 0.76104 -0.00005 0.00000 -0.06711 -0.06724 0.69381 D70 2.79732 -0.00006 0.00000 -0.06880 -0.06881 2.72851 D71 -1.36207 0.00000 0.00000 -0.05930 -0.05936 -1.42143 D72 1.36177 -0.00011 0.00000 -0.02297 -0.02300 1.33877 D73 -0.71466 0.00006 0.00000 -0.01950 -0.01958 -0.73424 D74 -2.84952 0.00002 0.00000 -0.01884 -0.01879 -2.86830 D75 -0.84581 -0.00009 0.00000 -0.01775 -0.01778 -0.86359 D76 -2.92224 0.00007 0.00000 -0.01427 -0.01436 -2.93660 D77 1.22609 0.00004 0.00000 -0.01361 -0.01357 1.21252 D78 -2.93837 -0.00006 0.00000 -0.01334 -0.01360 -2.95197 D79 1.26839 0.00011 0.00000 -0.00986 -0.01018 1.25821 D80 -0.86647 0.00007 0.00000 -0.00920 -0.00939 -0.87586 D81 0.41187 0.00001 0.00000 -0.02689 -0.02677 0.38510 D82 2.28366 0.00009 0.00000 -0.00923 -0.00954 2.27412 D83 -0.08733 0.00019 0.00000 0.08501 0.08493 -0.00240 D84 1.99405 0.00012 0.00000 0.10314 0.10300 2.09706 D85 -2.21585 0.00014 0.00000 0.10427 0.10434 -2.11151 D86 -2.18282 0.00025 0.00000 0.09638 0.09643 -2.08639 D87 -0.10144 0.00017 0.00000 0.11451 0.11450 0.01307 D88 1.97184 0.00020 0.00000 0.11565 0.11584 2.08768 D89 2.02022 0.00023 0.00000 0.09698 0.09685 2.11707 D90 -2.18159 0.00016 0.00000 0.11511 0.11492 -2.06667 D91 -0.10831 0.00018 0.00000 0.11624 0.11626 0.00795 D92 2.35839 0.00036 0.00000 0.00094 0.00117 2.35956 D93 1.88954 0.00028 0.00000 -0.00505 -0.00490 1.88464 D94 0.23111 -0.00002 0.00000 0.01459 0.01454 0.24565 D95 2.50248 -0.00003 0.00000 0.01163 0.01177 2.51425 D96 -2.65449 0.00001 0.00000 0.03221 0.03206 -2.62242 D97 -0.38311 0.00000 0.00000 0.02925 0.02930 -0.35382 D98 2.31820 -0.00018 0.00000 0.00644 0.00659 2.32479 D99 2.10999 -0.00024 0.00000 0.01004 0.01023 2.12022 D100 2.67923 -0.00007 0.00000 0.00812 0.00819 2.68741 D101 2.43844 -0.00011 0.00000 0.00405 0.00407 2.44251 D102 -1.61637 0.00012 0.00000 0.01746 0.01759 -1.59877 D103 -1.93935 0.00003 0.00000 0.01575 0.01591 -1.92344 D104 -1.85838 0.00006 0.00000 0.01211 0.01219 -1.84619 D105 -2.18136 -0.00002 0.00000 0.01040 0.01050 -2.17086 D106 2.23256 0.00010 0.00000 0.00008 0.00032 2.23287 D107 1.79891 0.00005 0.00000 0.00119 0.00145 1.80036 Item Value Threshold Converged? Maximum Force 0.001894 0.000450 NO RMS Force 0.000229 0.000300 YES Maximum Displacement 0.209689 0.001800 NO RMS Displacement 0.034376 0.001200 NO Predicted change in Energy=-3.254004D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.539048 0.989777 -1.485538 2 8 0 0.479910 5.471388 -1.008373 3 6 0 0.912298 4.374913 -0.782363 4 6 0 0.844569 2.054451 -1.036100 5 8 0 0.181112 3.210914 -1.282507 6 6 0 4.054948 3.885426 -1.265026 7 6 0 3.453699 4.383971 0.070388 8 6 0 3.500731 1.757742 -0.301112 9 6 0 4.138263 2.488429 -1.376846 10 1 0 4.666697 4.527607 -1.874097 11 1 0 4.439235 2.025622 -2.296831 12 1 0 3.443166 0.690843 -0.449999 13 1 0 3.477663 5.460212 0.136257 14 6 0 4.184863 2.147497 1.046549 15 1 0 3.654678 1.640150 1.843518 16 1 0 5.204058 1.783668 1.048890 17 6 0 4.151423 3.696702 1.259396 18 1 0 3.616000 3.940959 2.167089 19 1 0 5.161280 4.076405 1.356053 20 6 0 2.060632 3.832734 -0.162820 21 1 0 2.922497 3.851671 -1.754579 22 6 0 1.989303 2.384728 -0.082201 23 1 0 1.763794 1.965832 0.893880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.507330 0.000000 3 C 3.477487 1.200124 0.000000 4 C 1.195353 3.436453 2.335276 0.000000 5 O 2.258936 2.296557 1.462761 1.355839 0.000000 6 C 4.560149 3.919444 3.216957 3.702892 3.932158 7 C 4.736734 3.345089 2.680669 3.668588 3.730443 8 C 3.280884 4.839085 3.712300 2.771902 3.754293 9 C 3.900271 4.734698 3.784056 3.339590 4.023670 10 H 5.450202 4.378285 3.912890 4.628974 4.712125 11 H 4.116142 5.404598 4.500229 3.809448 4.534906 12 H 3.097677 5.652104 4.481979 2.992599 4.205333 13 H 5.590212 3.208867 2.933059 4.461705 4.235502 14 C 4.587346 5.384945 4.360732 3.937467 4.752408 15 H 4.605730 5.735052 4.679191 4.044818 4.930009 16 H 5.368045 6.336339 5.337345 4.840005 5.718604 17 C 5.283120 4.666080 3.888533 4.347594 4.739265 18 H 5.614160 4.718139 4.024623 4.636827 4.922513 19 H 6.242351 5.426943 4.766107 5.333356 5.702030 20 C 3.485284 2.428751 1.412963 2.324590 2.274413 21 H 3.734120 3.024324 2.293444 2.839718 2.854577 22 C 2.453260 3.558586 2.368756 1.526244 2.322256 23 H 2.848564 4.189970 3.055897 2.139544 2.965092 6 7 8 9 10 6 C 0.000000 7 C 1.547055 0.000000 8 C 2.400693 2.652792 0.000000 9 C 1.403939 2.481168 1.448294 0.000000 10 H 1.075919 2.296306 3.392036 2.164428 0.000000 11 H 2.161288 3.483794 2.221585 1.072914 2.547621 12 H 3.353193 3.729626 1.078774 2.138579 4.271515 13 H 2.185590 1.078521 3.728285 3.399613 2.514971 14 C 2.894936 2.547412 1.560813 2.447704 3.798324 15 H 3.855454 3.273062 2.153361 3.365141 4.814795 16 H 3.330473 3.283717 2.173592 2.741679 4.044974 17 C 2.533305 1.540422 2.572577 2.899978 3.282483 18 H 3.460517 2.149129 3.297233 3.865499 4.216552 19 H 2.851403 2.159482 3.298457 3.322194 3.298798 20 C 2.279239 1.516206 2.529546 2.756368 3.194196 21 H 1.234199 1.973835 2.613707 1.865261 1.874408 22 C 2.813905 2.482883 1.650894 2.510954 3.869271 23 H 3.687154 3.062893 2.118551 3.326771 4.759331 11 12 13 14 15 11 H 0.000000 12 H 2.486880 0.000000 13 H 4.317516 4.805389 0.000000 14 C 3.355257 2.216216 3.507541 0.000000 15 H 4.231619 2.491213 4.187953 1.083354 0.000000 16 H 3.440544 2.557670 4.162969 1.082190 1.747172 17 C 3.939809 3.529710 2.196671 1.564116 2.194848 18 H 4.926745 4.176395 2.539989 2.189913 2.323772 19 H 4.250956 4.204257 2.497476 2.184003 2.905652 20 C 3.671159 3.444612 2.178556 2.968998 3.372506 21 H 2.434951 3.458882 2.543791 3.513417 4.286399 22 C 3.322004 2.262353 3.423673 2.480089 2.652596 23 H 4.164396 2.500380 3.965102 2.432671 2.140870 16 17 18 19 20 16 H 0.000000 17 C 2.193639 0.000000 18 H 2.902792 1.081779 0.000000 19 H 2.313617 1.083202 1.750432 0.000000 20 C 3.943100 2.532313 2.803455 3.461266 0.000000 21 H 4.164325 3.258577 3.983517 3.839100 1.810212 22 C 3.460534 2.862852 3.182343 3.871923 1.452001 23 H 3.448569 2.971580 2.992133 4.026293 2.165653 21 22 23 21 H 0.000000 22 C 2.412390 0.000000 23 H 3.451568 1.085846 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.913448 2.297880 0.065153 2 8 0 -2.135586 -2.203011 -0.027896 3 6 0 -1.567673 -1.154705 -0.165101 4 6 0 -1.546218 1.180407 -0.147604 5 8 0 -2.340292 0.083956 -0.073176 6 6 0 1.202808 -0.744307 1.417560 7 6 0 1.100324 -1.355831 0.000198 8 6 0 1.208067 1.290856 0.144214 9 6 0 1.345772 0.652202 1.436775 10 1 0 1.495571 -1.343039 2.262197 11 1 0 1.320629 1.196649 2.360945 12 1 0 1.181566 2.368944 0.172119 13 1 0 1.064358 -2.433119 0.037145 14 6 0 2.309085 0.734312 -0.811900 15 1 0 2.150861 1.176025 -1.788379 16 1 0 3.281906 1.054485 -0.462267 17 6 0 2.237928 -0.826069 -0.893170 18 1 0 2.058110 -1.142610 -1.911852 19 1 0 3.179922 -1.254240 -0.572789 20 6 0 -0.233870 -0.727411 -0.351790 21 1 0 -0.024198 -0.613637 1.442635 22 6 0 -0.159251 0.705787 -0.572435 23 1 0 0.024046 1.028496 -1.592887 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2855857 0.8362570 0.6268849 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.4416135994 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.83D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\final project\Dielsalder_react_prod_ENDO_Qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 0.005943 0.001961 0.000940 Ang= 0.73 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.538684614 A.U. after 13 cycles NFock= 13 Conv=0.97D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000492623 -0.000609401 -0.000341086 2 8 -0.000397628 0.000974172 0.000404275 3 6 0.002791010 -0.001670605 0.000216116 4 6 0.002501303 -0.004327667 0.002315768 5 8 -0.001645530 0.004081533 -0.001122120 6 6 -0.000085591 0.000437175 -0.000572682 7 6 0.000307695 0.001525771 -0.000465698 8 6 0.000380445 -0.000551340 -0.000200009 9 6 -0.000451103 -0.000607803 -0.000271161 10 1 0.000214247 0.000245331 0.000269261 11 1 0.000137068 -0.000061043 0.000051382 12 1 -0.000084904 0.000708930 -0.000115608 13 1 0.000708742 0.000225097 0.000658111 14 6 -0.000477813 0.000592021 0.000098523 15 1 0.000084486 0.000072837 0.000124316 16 1 0.000086330 0.000153154 -0.000242436 17 6 -0.000143722 -0.000201312 -0.000199834 18 1 -0.000119770 -0.000272709 0.000061420 19 1 -0.000071319 0.000127620 0.000151062 20 6 -0.002158459 -0.000424011 0.000258384 21 1 0.000331941 -0.000317698 -0.000461881 22 6 -0.001046723 -0.000045865 -0.000876241 23 1 -0.000368081 -0.000054185 0.000260138 ------------------------------------------------------------------- Cartesian Forces: Max 0.004327667 RMS 0.001062958 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004007005 RMS 0.000426527 Search for a saddle point. Step number 135 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 106 109 110 111 112 114 115 116 117 119 120 121 122 123 124 125 128 129 130 131 132 134 135 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01658 0.00179 0.00335 0.00691 0.00817 Eigenvalues --- 0.01394 0.01662 0.01780 0.01986 0.02602 Eigenvalues --- 0.02687 0.02876 0.03047 0.03304 0.03720 Eigenvalues --- 0.03992 0.04203 0.04336 0.04442 0.04706 Eigenvalues --- 0.05061 0.05464 0.05938 0.06221 0.06747 Eigenvalues --- 0.06896 0.07763 0.08058 0.08517 0.10703 Eigenvalues --- 0.11221 0.11646 0.12180 0.12696 0.13498 Eigenvalues --- 0.16250 0.17564 0.18819 0.19609 0.21341 Eigenvalues --- 0.23631 0.23973 0.24344 0.26100 0.26892 Eigenvalues --- 0.27805 0.28304 0.28422 0.29644 0.29693 Eigenvalues --- 0.30071 0.30722 0.30739 0.31405 0.35204 Eigenvalues --- 0.35445 0.35704 0.36136 0.36855 0.45972 Eigenvalues --- 0.57739 0.85787 0.875201000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R27 D21 D28 D22 D23 1 0.47874 0.24309 -0.23805 0.22283 0.21915 D27 D38 D20 D41 D40 1 -0.21715 -0.18454 -0.17665 0.17013 -0.16039 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00098 0.00336 0.00035 -0.01658 2 R2 0.00076 0.00717 -0.00024 0.00179 3 R3 -0.02447 0.03091 0.00001 0.00335 4 R4 0.01016 -0.03846 -0.00031 0.00691 5 R5 -0.01684 -0.02377 -0.00023 0.00817 6 R6 0.00247 0.00972 -0.00030 0.01394 7 R7 -0.00838 -0.01242 0.00042 0.01662 8 R8 -0.02340 0.06845 -0.00012 0.01780 9 R9 0.00077 0.00572 0.00007 0.01986 10 R10 -0.00838 0.00208 0.00021 0.02602 11 R11 0.00442 -0.00564 0.00011 0.02687 12 R12 -0.02647 -0.02408 0.00025 0.02876 13 R13 -0.24277 0.03896 0.00026 0.03047 14 R14 -0.00860 -0.05307 -0.00004 0.03304 15 R15 0.01178 0.00950 -0.00020 0.03720 16 R16 -0.04072 0.00934 -0.00004 0.03992 17 R17 -0.21986 0.06686 0.00002 0.04203 18 R18 -0.17526 0.01665 -0.00004 0.04336 19 R19 0.00091 0.00389 0.00006 0.04442 20 R20 -0.27672 0.00551 -0.00040 0.04706 21 R21 -0.23211 -0.10455 -0.00039 0.05061 22 R22 0.00160 -0.00013 0.00026 0.05464 23 R23 0.00167 -0.00075 -0.00003 0.05938 24 R24 -0.05367 0.00557 0.00096 0.06221 25 R25 0.00167 -0.00074 -0.00027 0.06747 26 R26 0.00162 -0.00005 0.00010 0.06896 27 R27 -0.05120 0.47874 0.00025 0.07763 28 R28 0.07930 -0.02209 -0.00005 0.08058 29 R29 -0.03999 0.00815 0.00010 0.08517 30 A1 -0.01380 -0.01462 0.00021 0.10703 31 A2 -0.01257 0.01177 -0.00036 0.11221 32 A3 0.02568 0.00416 -0.00007 0.11646 33 A4 -0.01290 0.01853 -0.00013 0.12180 34 A5 -0.00570 -0.01341 -0.00032 0.12696 35 A6 0.01822 -0.00442 0.00083 0.13498 36 A7 0.00004 -0.00483 -0.00083 0.16250 37 A8 -0.02074 -0.03022 0.00256 0.17564 38 A9 0.02095 -0.00937 0.00176 0.18819 39 A10 0.00089 -0.04670 0.00100 0.19609 40 A11 -0.01909 -0.02556 -0.00168 0.21341 41 A12 -0.00101 0.03947 -0.00071 0.23631 42 A13 0.12317 0.01346 -0.00035 0.23973 43 A14 0.10307 -0.13077 0.00015 0.24344 44 A15 -0.02700 0.00722 -0.00005 0.26100 45 A16 0.05425 -0.01982 -0.00261 0.26892 46 A17 -0.11102 -0.01303 0.00010 0.27805 47 A18 0.04955 0.04611 -0.00019 0.28304 48 A19 -0.01786 0.01107 -0.00097 0.28422 49 A20 0.04673 0.01447 -0.00004 0.29644 50 A21 0.13541 -0.02583 -0.00053 0.29693 51 A22 0.14774 -0.01851 -0.00035 0.30071 52 A23 -0.04130 0.00185 0.00103 0.30722 53 A24 -0.04433 0.00172 0.00026 0.30739 54 A25 -0.07723 -0.00698 -0.00081 0.31405 55 A26 -0.09587 -0.00092 0.00014 0.35204 56 A27 -0.01812 0.01325 0.00095 0.35445 57 A28 0.00841 -0.01655 -0.00013 0.35704 58 A29 0.01465 -0.00150 0.00054 0.36136 59 A30 0.02030 -0.01552 -0.00125 0.36855 60 A31 0.00183 0.00253 -0.00081 0.45972 61 A32 -0.03620 0.00041 0.00127 0.57739 62 A33 -0.00610 -0.00100 -0.00048 0.85787 63 A34 0.00403 -0.00459 0.00146 0.87520 64 A35 0.01709 0.01731 0.000001000.00000 65 A36 0.01106 -0.00228 0.000001000.00000 66 A37 -0.01183 -0.01726 0.000001000.00000 67 A38 0.00503 0.02204 0.000001000.00000 68 A39 -0.00265 -0.01697 0.000001000.00000 69 A40 -0.00381 0.00917 0.000001000.00000 70 A41 0.00198 0.00552 0.000001000.00000 71 A42 0.02453 -0.06400 0.000001000.00000 72 A43 -0.07353 -0.07513 0.000001000.00000 73 A44 -0.03224 0.01212 0.000001000.00000 74 A45 -0.07793 -0.11026 0.000001000.00000 75 A46 -0.03972 0.00040 0.000001000.00000 76 A47 -0.10577 -0.06301 0.000001000.00000 77 A48 0.00516 0.01366 0.000001000.00000 78 A49 0.03303 -0.05821 0.000001000.00000 79 A50 0.06474 -0.01938 0.000001000.00000 80 A51 -0.10059 -0.02200 0.000001000.00000 81 A52 -0.01409 0.01325 0.000001000.00000 82 A53 0.05001 0.03429 0.000001000.00000 83 A54 -0.00101 0.01351 0.000001000.00000 84 A55 0.02534 -0.02931 0.000001000.00000 85 A56 0.03593 0.04753 0.000001000.00000 86 A57 -0.06830 -0.01000 0.000001000.00000 87 A58 -0.03713 0.02658 0.000001000.00000 88 A59 -0.00014 0.03122 0.000001000.00000 89 D1 -0.00207 -0.04467 0.000001000.00000 90 D2 0.01062 -0.06837 0.000001000.00000 91 D3 -0.18530 -0.11960 0.000001000.00000 92 D4 0.00967 0.08548 0.000001000.00000 93 D5 0.00451 0.07182 0.000001000.00000 94 D6 -0.20114 -0.09058 0.000001000.00000 95 D7 -0.00617 0.11450 0.000001000.00000 96 D8 -0.01133 0.10084 0.000001000.00000 97 D9 -0.01679 0.04060 0.000001000.00000 98 D10 0.00100 0.00874 0.000001000.00000 99 D11 0.09055 -0.00005 0.000001000.00000 100 D12 0.01235 0.01524 0.000001000.00000 101 D13 0.08065 0.02525 0.000001000.00000 102 D14 0.07178 0.03393 0.000001000.00000 103 D15 -0.00643 0.04922 0.000001000.00000 104 D16 0.06188 0.05922 0.000001000.00000 105 D17 -0.02689 -0.01489 0.000001000.00000 106 D18 0.02336 -0.03515 0.000001000.00000 107 D19 0.08949 -0.03883 0.000001000.00000 108 D20 0.02255 -0.17665 0.000001000.00000 109 D21 -0.02968 0.24309 0.000001000.00000 110 D22 0.02057 0.22283 0.000001000.00000 111 D23 0.08671 0.21915 0.000001000.00000 112 D24 0.01976 0.08133 0.000001000.00000 113 D25 -0.03678 0.03185 0.000001000.00000 114 D26 -0.01338 0.01095 0.000001000.00000 115 D27 -0.02939 -0.21715 0.000001000.00000 116 D28 -0.00598 -0.23805 0.000001000.00000 117 D29 -0.03121 0.01692 0.000001000.00000 118 D30 -0.02726 0.05031 0.000001000.00000 119 D31 -0.02565 0.04107 0.000001000.00000 120 D32 0.01506 0.01452 0.000001000.00000 121 D33 0.01900 0.04791 0.000001000.00000 122 D34 0.02062 0.03867 0.000001000.00000 123 D35 0.05925 0.04700 0.000001000.00000 124 D36 0.06320 0.08039 0.000001000.00000 125 D37 0.06481 0.07115 0.000001000.00000 126 D38 0.09686 -0.18454 0.000001000.00000 127 D39 0.10080 -0.15115 0.000001000.00000 128 D40 0.10241 -0.16039 0.000001000.00000 129 D41 0.13079 0.17013 0.000001000.00000 130 D42 -0.07646 -0.01868 0.000001000.00000 131 D43 -0.06047 -0.02275 0.000001000.00000 132 D44 0.19250 0.14162 0.000001000.00000 133 D45 -0.01475 -0.04720 0.000001000.00000 134 D46 0.00124 -0.05127 0.000001000.00000 135 D47 0.10507 0.12328 0.000001000.00000 136 D48 -0.10218 -0.06553 0.000001000.00000 137 D49 -0.08619 -0.06961 0.000001000.00000 138 D50 -0.05910 -0.11334 0.000001000.00000 139 D51 -0.14965 0.12510 0.000001000.00000 140 D52 0.02436 -0.03019 0.000001000.00000 141 D53 0.00154 -0.00656 0.000001000.00000 142 D54 -0.00605 -0.00670 0.000001000.00000 143 D55 -0.02886 0.01692 0.000001000.00000 144 D56 -0.00963 -0.02026 0.000001000.00000 145 D57 -0.03244 0.00337 0.000001000.00000 146 D58 -0.03011 -0.00080 0.000001000.00000 147 D59 -0.05293 0.02282 0.000001000.00000 148 D60 0.00360 -0.01963 0.000001000.00000 149 D61 0.00854 -0.02802 0.000001000.00000 150 D62 0.00753 -0.00435 0.000001000.00000 151 D63 -0.01418 0.00838 0.000001000.00000 152 D64 -0.00924 -0.00001 0.000001000.00000 153 D65 -0.01025 0.02366 0.000001000.00000 154 D66 -0.12925 0.00716 0.000001000.00000 155 D67 -0.12431 -0.00123 0.000001000.00000 156 D68 -0.12532 0.02244 0.000001000.00000 157 D69 -0.12824 -0.00160 0.000001000.00000 158 D70 -0.12330 -0.00999 0.000001000.00000 159 D71 -0.12431 0.01369 0.000001000.00000 160 D72 -0.05304 -0.03182 0.000001000.00000 161 D73 0.04071 -0.04604 0.000001000.00000 162 D74 -0.02175 -0.02250 0.000001000.00000 163 D75 -0.09467 -0.02900 0.000001000.00000 164 D76 -0.00092 -0.04322 0.000001000.00000 165 D77 -0.06338 -0.01969 0.000001000.00000 166 D78 0.01338 -0.02815 0.000001000.00000 167 D79 0.10713 -0.04237 0.000001000.00000 168 D80 0.04467 -0.01883 0.000001000.00000 169 D81 0.01468 -0.03714 0.000001000.00000 170 D82 0.00870 -0.02029 0.000001000.00000 171 D83 0.01842 -0.00714 0.000001000.00000 172 D84 0.00911 -0.04107 0.000001000.00000 173 D85 0.00754 -0.03902 0.000001000.00000 174 D86 0.01386 0.01498 0.000001000.00000 175 D87 0.00455 -0.01895 0.000001000.00000 176 D88 0.00298 -0.01690 0.000001000.00000 177 D89 0.00789 0.00805 0.000001000.00000 178 D90 -0.00142 -0.02589 0.000001000.00000 179 D91 -0.00300 -0.02384 0.000001000.00000 180 D92 0.08623 0.00015 0.000001000.00000 181 D93 0.09561 -0.02666 0.000001000.00000 182 D94 0.00691 -0.09377 0.000001000.00000 183 D95 -0.12407 -0.10403 0.000001000.00000 184 D96 0.14528 0.07346 0.000001000.00000 185 D97 0.01429 0.06321 0.000001000.00000 186 D98 -0.13641 -0.09465 0.000001000.00000 187 D99 -0.14594 -0.08869 0.000001000.00000 188 D100 0.09087 -0.01946 0.000001000.00000 189 D101 0.11046 -0.03143 0.000001000.00000 190 D102 -0.00193 -0.06294 0.000001000.00000 191 D103 -0.01149 -0.05126 0.000001000.00000 192 D104 0.01711 -0.06774 0.000001000.00000 193 D105 0.00755 -0.05606 0.000001000.00000 194 D106 -0.07855 -0.02564 0.000001000.00000 195 D107 -0.10486 -0.01677 0.000001000.00000 RFO step: Lambda0=7.565454306D-06 Lambda=-2.34825664D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01081503 RMS(Int)= 0.00009096 Iteration 2 RMS(Cart)= 0.00010415 RMS(Int)= 0.00002321 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002321 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25889 0.00080 0.00000 -0.00048 -0.00048 2.25841 R2 2.26791 0.00096 0.00000 0.00205 0.00205 2.26996 R3 2.76422 -0.00015 0.00000 -0.00356 -0.00352 2.76069 R4 2.67011 -0.00209 0.00000 -0.00581 -0.00581 2.66431 R5 2.56216 0.00401 0.00000 0.01507 0.01509 2.57726 R6 2.88418 -0.00074 0.00000 -0.00330 -0.00334 2.88085 R7 2.92351 0.00025 0.00000 0.00113 0.00113 2.92464 R8 2.65306 0.00071 0.00000 0.00008 0.00008 2.65314 R9 2.03319 0.00012 0.00000 0.00008 0.00008 2.03327 R10 2.03811 -0.00004 0.00000 0.00024 0.00026 2.03836 R11 2.91097 -0.00028 0.00000 0.00009 0.00009 2.91106 R12 2.86521 0.00043 0.00000 0.00322 0.00324 2.86846 R13 3.73001 -0.00005 0.00000 0.00285 0.00287 3.73288 R14 2.73688 0.00017 0.00000 0.00067 0.00067 2.73755 R15 2.03859 -0.00059 0.00000 -0.00210 -0.00208 2.03651 R16 2.94951 0.00008 0.00000 0.00036 0.00037 2.94988 R17 3.11974 -0.00008 0.00000 0.00356 0.00356 3.12330 R18 4.00348 0.00037 0.00000 0.00704 0.00703 4.01051 R19 2.02751 0.00002 0.00000 -0.00006 -0.00006 2.02745 R20 4.72503 -0.00008 0.00000 0.01405 0.01404 4.73907 R21 4.80707 0.00039 0.00000 0.01821 0.01819 4.82525 R22 2.04724 0.00002 0.00000 -0.00003 -0.00003 2.04722 R23 2.04504 0.00003 0.00000 0.00021 0.00021 2.04526 R24 2.95575 -0.00038 0.00000 -0.00226 -0.00224 2.95351 R25 2.04427 0.00005 0.00000 0.00026 0.00026 2.04453 R26 2.04696 -0.00001 0.00000 -0.00010 -0.00010 2.04686 R27 3.42081 0.00052 0.00000 -0.00791 -0.00794 3.41287 R28 2.74389 0.00068 0.00000 -0.00115 -0.00119 2.74269 R29 2.05195 -0.00004 0.00000 0.00076 0.00077 2.05273 A1 2.07435 -0.00003 0.00000 0.00187 0.00189 2.07624 A2 2.38323 -0.00064 0.00000 -0.00377 -0.00375 2.37948 A3 1.82433 0.00069 0.00000 0.00219 0.00213 1.82646 A4 2.17281 0.00022 0.00000 -0.00363 -0.00358 2.16923 A5 2.23882 0.00086 0.00000 0.00544 0.00549 2.24431 A6 1.87132 -0.00107 0.00000 -0.00181 -0.00191 1.86941 A7 1.95196 -0.00050 0.00000 -0.00109 -0.00114 1.95081 A8 1.99597 -0.00016 0.00000 0.00104 0.00103 1.99700 A9 2.11447 -0.00027 0.00000 -0.00222 -0.00223 2.11224 A10 2.11190 0.00037 0.00000 0.00275 0.00275 2.11465 A11 1.94513 0.00003 0.00000 0.00372 0.00371 1.94884 A12 1.92460 0.00017 0.00000 0.00279 0.00279 1.92739 A13 1.67815 -0.00009 0.00000 -0.00136 -0.00136 1.67679 A14 0.67548 -0.00025 0.00000 0.00167 0.00170 0.67717 A15 1.96927 -0.00024 0.00000 -0.00453 -0.00450 1.96476 A16 1.97426 0.00045 0.00000 0.00717 0.00716 1.98142 A17 1.95268 -0.00029 0.00000 -0.00701 -0.00704 1.94564 A18 2.36776 -0.00012 0.00000 -0.00334 -0.00340 2.36435 A19 2.00417 -0.00006 0.00000 -0.00120 -0.00121 2.00296 A20 1.89906 -0.00017 0.00000 -0.00337 -0.00337 1.89569 A21 1.88587 0.00024 0.00000 0.00373 0.00375 1.88963 A22 2.38957 0.00014 0.00000 0.00053 0.00052 2.39009 A23 1.97091 0.00023 0.00000 0.00197 0.00199 1.97290 A24 1.92309 -0.00017 0.00000 0.00005 0.00006 1.92315 A25 1.76395 -0.00008 0.00000 -0.00102 -0.00106 1.76289 A26 1.41801 0.00001 0.00000 -0.00358 -0.00361 1.41440 A27 2.00065 0.00003 0.00000 0.00030 0.00028 2.00093 A28 2.11083 0.00007 0.00000 0.00073 0.00073 2.11156 A29 2.14450 -0.00006 0.00000 0.00031 0.00031 2.14481 A30 1.87940 -0.00007 0.00000 0.00214 0.00215 1.88156 A31 1.90786 -0.00011 0.00000 -0.00251 -0.00248 1.90538 A32 1.93420 0.00037 0.00000 0.00115 0.00110 1.93530 A33 1.87745 0.00012 0.00000 0.00081 0.00080 1.87825 A34 1.93187 -0.00009 0.00000 -0.00040 -0.00039 1.93148 A35 1.93139 -0.00022 0.00000 -0.00116 -0.00114 1.93025 A36 1.92469 0.00000 0.00000 0.00090 0.00083 1.92552 A37 1.89942 0.00022 0.00000 -0.00231 -0.00228 1.89713 A38 1.91214 -0.00013 0.00000 0.00264 0.00265 1.91479 A39 1.92666 -0.00016 0.00000 -0.00238 -0.00236 1.92431 A40 1.91708 0.00009 0.00000 0.00149 0.00151 1.91859 A41 1.88327 -0.00001 0.00000 -0.00037 -0.00038 1.88289 A42 2.31128 -0.00073 0.00000 -0.00449 -0.00447 2.30681 A43 1.56817 -0.00008 0.00000 -0.00224 -0.00226 1.56591 A44 1.94667 0.00036 0.00000 0.00297 0.00296 1.94963 A45 1.25981 -0.00024 0.00000 0.00267 0.00268 1.26249 A46 1.98139 0.00036 0.00000 0.00311 0.00309 1.98448 A47 3.51483 0.00027 0.00000 0.00073 0.00070 3.51554 A48 1.65872 0.00019 0.00000 0.00351 0.00351 1.66223 A49 0.82023 0.00009 0.00000 0.00131 0.00131 0.82154 A50 0.99668 0.00017 0.00000 0.00028 0.00027 0.99695 A51 2.11953 -0.00011 0.00000 0.00358 0.00363 2.12317 A52 1.79051 0.00065 0.00000 0.00311 0.00309 1.79360 A53 1.89924 -0.00028 0.00000 -0.00293 -0.00294 1.89630 A54 1.90329 -0.00041 0.00000 -0.00432 -0.00434 1.89895 A55 1.73434 0.00030 0.00000 0.00221 0.00219 1.73654 A56 3.68975 0.00037 0.00000 0.00018 0.00016 3.68990 A57 4.12086 0.00003 0.00000 0.00208 0.00208 4.12294 A58 0.87705 -0.00020 0.00000 -0.00118 -0.00117 0.87588 A59 1.13083 -0.00033 0.00000 -0.00533 -0.00531 1.12552 D1 3.05994 0.00043 0.00000 0.01816 0.01816 3.07810 D2 -0.03615 0.00007 0.00000 0.01312 0.01313 -0.02302 D3 -0.42761 -0.00018 0.00000 0.00078 0.00076 -0.42685 D4 -1.56831 -0.00006 0.00000 -0.00265 -0.00264 -1.57095 D5 3.05615 -0.00025 0.00000 -0.00616 -0.00616 3.05000 D6 2.65602 0.00032 0.00000 0.00749 0.00743 2.66344 D7 1.51532 0.00044 0.00000 0.00406 0.00402 1.51934 D8 -0.14340 0.00025 0.00000 0.00055 0.00051 -0.14290 D9 -2.97468 0.00006 0.00000 -0.02073 -0.02074 -2.99542 D10 0.18844 -0.00033 0.00000 -0.02082 -0.02081 0.16763 D11 0.77774 0.00015 0.00000 0.02072 0.02071 0.79845 D12 2.90539 0.00008 0.00000 0.01992 0.01992 2.92531 D13 -1.21547 0.00006 0.00000 0.01784 0.01784 -1.19763 D14 -2.38646 0.00056 0.00000 0.02067 0.02063 -2.36583 D15 -0.25880 0.00049 0.00000 0.01987 0.01983 -0.23897 D16 1.90352 0.00047 0.00000 0.01779 0.01776 1.92128 D17 3.06936 -0.00025 0.00000 -0.00305 -0.00304 3.06632 D18 0.86812 -0.00010 0.00000 -0.00201 -0.00203 0.86609 D19 -1.15759 0.00022 0.00000 0.00555 0.00557 -1.15202 D20 -1.56357 0.00014 0.00000 0.00973 0.00973 -1.55384 D21 0.29208 -0.00017 0.00000 -0.00816 -0.00815 0.28393 D22 -1.90916 -0.00001 0.00000 -0.00712 -0.00714 -1.91630 D23 2.34831 0.00031 0.00000 0.00044 0.00046 2.34877 D24 1.94233 0.00023 0.00000 0.00461 0.00462 1.94695 D25 0.12591 0.00005 0.00000 -0.00425 -0.00425 0.12166 D26 3.02589 0.00025 0.00000 0.00164 0.00163 3.02753 D27 2.90378 -0.00019 0.00000 -0.00028 -0.00027 2.90351 D28 -0.47942 0.00002 0.00000 0.00560 0.00561 -0.47381 D29 -0.87353 0.00009 0.00000 0.01474 0.01476 -0.85877 D30 -2.98930 0.00016 0.00000 0.01859 0.01861 -2.97069 D31 1.23854 0.00012 0.00000 0.01887 0.01888 1.25742 D32 -3.06112 0.00010 0.00000 0.01106 0.01109 -3.05003 D33 1.10630 0.00016 0.00000 0.01491 0.01494 1.12123 D34 -0.94905 0.00012 0.00000 0.01519 0.01521 -0.93384 D35 0.97214 -0.00008 0.00000 0.01110 0.01110 0.98323 D36 -1.14363 -0.00001 0.00000 0.01495 0.01494 -1.12869 D37 3.08421 -0.00005 0.00000 0.01523 0.01522 3.09942 D38 -0.25098 -0.00002 0.00000 0.02359 0.02357 -0.22741 D39 -2.36674 0.00005 0.00000 0.02744 0.02742 -2.33932 D40 1.86109 0.00001 0.00000 0.02772 0.02769 1.88879 D41 -1.55544 -0.00001 0.00000 -0.00068 -0.00064 -1.55609 D42 -0.28673 0.00007 0.00000 0.00159 0.00158 -0.28515 D43 1.23880 0.00006 0.00000 0.00630 0.00633 1.24513 D44 0.47751 0.00013 0.00000 0.00522 0.00527 0.48278 D45 1.74623 0.00020 0.00000 0.00749 0.00749 1.75372 D46 -3.01142 0.00020 0.00000 0.01220 0.01224 -2.99919 D47 2.72481 -0.00006 0.00000 -0.00101 -0.00097 2.72384 D48 -2.28966 0.00001 0.00000 0.00127 0.00125 -2.28840 D49 -0.76413 0.00001 0.00000 0.00598 0.00600 -0.75813 D50 2.67516 -0.00005 0.00000 0.00370 0.00369 2.67884 D51 1.61011 -0.00023 0.00000 -0.01293 -0.01292 1.59719 D52 3.00164 0.00017 0.00000 0.00278 0.00277 3.00441 D53 0.10688 -0.00006 0.00000 -0.00330 -0.00330 0.10358 D54 -1.05343 0.00030 0.00000 0.00164 0.00167 -1.05176 D55 2.33500 0.00007 0.00000 -0.00443 -0.00441 2.33059 D56 0.84763 0.00025 0.00000 0.00067 0.00065 0.84828 D57 -2.04713 0.00002 0.00000 -0.00541 -0.00542 -2.05255 D58 0.64647 0.00019 0.00000 -0.00741 -0.00742 0.63906 D59 -2.24828 -0.00004 0.00000 -0.01349 -0.01349 -2.26178 D60 3.08022 0.00006 0.00000 0.01377 0.01377 3.09399 D61 -1.16826 0.00010 0.00000 0.01458 0.01458 -1.15368 D62 0.96499 -0.00001 0.00000 0.01220 0.01220 0.97719 D63 -0.95612 0.00002 0.00000 0.01095 0.01095 -0.94517 D64 1.07858 0.00006 0.00000 0.01175 0.01176 1.09034 D65 -3.07136 -0.00005 0.00000 0.00938 0.00938 -3.06198 D66 1.09770 -0.00012 0.00000 0.01129 0.01128 1.10899 D67 3.13241 -0.00008 0.00000 0.01210 0.01210 -3.13869 D68 -1.01753 -0.00019 0.00000 0.00972 0.00972 -1.00781 D69 0.69381 -0.00007 0.00000 0.01486 0.01485 0.70866 D70 2.72851 -0.00003 0.00000 0.01567 0.01566 2.74417 D71 -1.42143 -0.00014 0.00000 0.01329 0.01328 -1.40814 D72 1.33877 0.00028 0.00000 0.01157 0.01156 1.35033 D73 -0.73424 -0.00017 0.00000 0.00849 0.00850 -0.72574 D74 -2.86830 0.00009 0.00000 0.01144 0.01144 -2.85686 D75 -0.86359 0.00030 0.00000 0.01045 0.01044 -0.85315 D76 -2.93660 -0.00015 0.00000 0.00737 0.00737 -2.92922 D77 1.21252 0.00011 0.00000 0.01032 0.01032 1.22284 D78 -2.95197 0.00015 0.00000 0.00871 0.00869 -2.94328 D79 1.25821 -0.00030 0.00000 0.00563 0.00563 1.26384 D80 -0.87586 -0.00004 0.00000 0.00858 0.00858 -0.86728 D81 0.38510 0.00016 0.00000 0.01628 0.01629 0.40139 D82 2.27412 -0.00006 0.00000 0.00755 0.00754 2.28166 D83 -0.00240 -0.00015 0.00000 -0.01862 -0.01863 -0.02103 D84 2.09706 0.00001 0.00000 -0.02244 -0.02246 2.07460 D85 -2.11151 -0.00004 0.00000 -0.02344 -0.02344 -2.13495 D86 -2.08639 -0.00024 0.00000 -0.02178 -0.02179 -2.10817 D87 0.01307 -0.00008 0.00000 -0.02561 -0.02561 -0.01255 D88 2.08768 -0.00014 0.00000 -0.02661 -0.02660 2.06108 D89 2.11707 -0.00019 0.00000 -0.02179 -0.02180 2.09526 D90 -2.06667 -0.00003 0.00000 -0.02562 -0.02563 -2.09229 D91 0.00795 -0.00008 0.00000 -0.02661 -0.02661 -0.01866 D92 2.35956 -0.00069 0.00000 -0.00479 -0.00476 2.35480 D93 1.88464 -0.00046 0.00000 -0.00055 -0.00053 1.88411 D94 0.24565 -0.00017 0.00000 -0.01114 -0.01117 0.23448 D95 2.51425 -0.00013 0.00000 -0.00735 -0.00734 2.50692 D96 -2.62242 0.00001 0.00000 -0.01508 -0.01513 -2.63755 D97 -0.35382 0.00004 0.00000 -0.01128 -0.01130 -0.36511 D98 2.32479 0.00015 0.00000 -0.00351 -0.00350 2.32129 D99 2.12022 0.00027 0.00000 -0.00465 -0.00462 2.11560 D100 2.68741 0.00020 0.00000 -0.00490 -0.00493 2.68248 D101 2.44251 0.00033 0.00000 -0.00281 -0.00285 2.43967 D102 -1.59877 -0.00017 0.00000 -0.00632 -0.00631 -1.60509 D103 -1.92344 -0.00002 0.00000 -0.00558 -0.00558 -1.92902 D104 -1.84619 -0.00005 0.00000 -0.00405 -0.00404 -1.85024 D105 -2.17086 0.00009 0.00000 -0.00331 -0.00331 -2.17417 D106 2.23287 -0.00010 0.00000 0.00400 0.00404 2.23692 D107 1.80036 -0.00009 0.00000 0.00292 0.00297 1.80334 Item Value Threshold Converged? Maximum Force 0.004007 0.000450 NO RMS Force 0.000427 0.000300 NO Maximum Displacement 0.067448 0.001800 NO RMS Displacement 0.010815 0.001200 NO Predicted change in Energy=-1.157935D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.510190 0.980969 -1.449846 2 8 0 0.494532 5.474899 -1.017016 3 6 0 0.920665 4.374543 -0.792220 4 6 0 0.836145 2.048052 -1.021660 5 8 0 0.183730 3.215345 -1.289617 6 6 0 4.060615 3.887628 -1.265452 7 6 0 3.455164 4.385799 0.068899 8 6 0 3.501606 1.758240 -0.306706 9 6 0 4.140715 2.490687 -1.380783 10 1 0 4.672744 4.532318 -1.871559 11 1 0 4.445575 2.028966 -2.299994 12 1 0 3.444798 0.692795 -0.458289 13 1 0 3.483171 5.461628 0.141735 14 6 0 4.188458 2.147961 1.039809 15 1 0 3.669726 1.630955 1.838086 16 1 0 5.211704 1.795419 1.031904 17 6 0 4.141422 3.694279 1.262169 18 1 0 3.588384 3.926554 2.162581 19 1 0 5.146290 4.081037 1.379970 20 6 0 2.062643 3.830665 -0.169424 21 1 0 2.924994 3.847216 -1.756168 22 6 0 1.988442 2.383848 -0.081719 23 1 0 1.768155 1.971833 0.898928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.514753 0.000000 3 C 3.480992 1.201210 0.000000 4 C 1.195097 3.443835 2.339304 0.000000 5 O 2.263777 2.297062 1.460896 1.363825 0.000000 6 C 4.592187 3.911278 3.212525 3.720306 3.934816 7 C 4.751034 3.336269 2.676815 3.676090 3.730657 8 C 3.295374 4.833279 3.707023 2.774858 3.754673 9 C 3.932522 4.725727 3.776776 3.353368 4.023825 10 H 5.487875 4.367626 3.907423 4.649021 4.714267 11 H 4.160325 5.397336 4.494453 3.829163 4.537806 12 H 3.110973 5.646659 4.476385 2.993189 4.205821 13 H 5.607857 3.205439 2.936062 4.473560 4.240385 14 C 4.592375 5.379975 4.358035 3.936704 4.754301 15 H 4.606045 5.745379 4.690749 4.047382 4.944188 16 H 5.378350 6.323635 5.328445 4.840090 5.717182 17 C 5.282322 4.654578 3.880277 4.341750 4.733320 18 H 5.585820 4.698844 4.006030 4.609011 4.900527 19 H 6.253935 5.415463 4.760300 5.336497 5.701150 20 C 3.488604 2.425055 1.409891 2.325577 2.272392 21 H 3.760383 3.017092 2.285739 2.853030 2.851571 22 C 2.454602 3.558250 2.368085 1.524479 2.325380 23 H 2.842715 4.190994 3.057980 2.136144 2.974300 6 7 8 9 10 6 C 0.000000 7 C 1.547655 0.000000 8 C 2.401245 2.654675 0.000000 9 C 1.403980 2.482540 1.448648 0.000000 10 H 1.075962 2.295505 3.393499 2.166142 0.000000 11 H 2.161734 3.485287 2.222064 1.072882 2.549889 12 H 3.352267 3.730457 1.077672 2.137220 4.271664 13 H 2.188857 1.078656 3.730486 3.402487 2.516358 14 C 2.890849 2.547215 1.561009 2.445200 3.794173 15 H 3.857112 3.281040 2.155133 3.364831 4.815124 16 H 3.313636 3.274580 2.172025 2.729739 4.026312 17 C 2.536293 1.540468 2.572738 2.904105 3.287075 18 H 3.460626 2.147594 3.287323 3.862928 4.221028 19 H 2.866070 2.161410 3.308360 3.340981 3.316676 20 C 2.279565 1.517922 2.526738 2.753418 3.194090 21 H 1.237768 1.975353 2.607153 1.859856 1.880774 22 C 2.820723 2.486316 1.652777 2.516200 3.876200 23 H 3.689198 3.059768 2.122269 3.330966 4.761126 11 12 13 14 15 11 H 0.000000 12 H 2.485716 0.000000 13 H 4.321046 4.806586 0.000000 14 C 3.351798 2.216942 3.504905 0.000000 15 H 4.228955 2.490798 4.193622 1.083340 0.000000 16 H 3.426812 2.560939 4.149857 1.082303 1.747762 17 C 3.943955 3.529046 2.193670 1.562932 2.193510 18 H 4.924449 4.164945 2.539950 2.187258 2.319846 19 H 4.271315 4.213603 2.491028 2.184018 2.897070 20 C 3.669307 3.440933 2.185123 2.968640 3.384012 21 H 2.431861 3.450371 2.553415 3.507320 4.287786 22 C 3.329293 2.263280 3.428830 2.480633 2.660680 23 H 4.171924 2.507809 3.961476 2.430789 2.148066 16 17 18 19 20 16 H 0.000000 17 C 2.191847 0.000000 18 H 2.907805 1.081917 0.000000 19 H 2.312894 1.083152 1.750262 0.000000 20 C 3.937258 2.527723 2.788428 3.460085 0.000000 21 H 4.148766 3.257828 3.975296 3.850220 1.806012 22 C 3.460610 2.856324 3.158582 3.871562 1.451370 23 H 3.450628 2.954854 2.954825 4.011476 2.164106 21 22 23 21 H 0.000000 22 C 2.412956 0.000000 23 H 3.450344 1.086256 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.935755 2.295056 0.054043 2 8 0 -2.115805 -2.215253 -0.033659 3 6 0 -1.558714 -1.158740 -0.161468 4 6 0 -1.553383 1.180504 -0.145516 5 8 0 -2.341012 0.070622 -0.057083 6 6 0 1.215188 -0.758544 1.408762 7 6 0 1.107077 -1.353037 -0.016063 8 6 0 1.201993 1.293924 0.162498 9 6 0 1.347983 0.638640 1.446192 10 1 0 1.514124 -1.368759 2.243010 11 1 0 1.326925 1.170684 2.377621 12 1 0 1.170588 2.370255 0.206130 13 1 0 1.082137 -2.431233 0.003235 14 6 0 2.304792 0.753499 -0.801102 15 1 0 2.153752 1.215080 -1.769480 16 1 0 3.276402 1.063236 -0.438588 17 6 0 2.231140 -0.803557 -0.914726 18 1 0 2.031674 -1.095470 -1.937245 19 1 0 3.178462 -1.240216 -0.622962 20 6 0 -0.231852 -0.721896 -0.352245 21 1 0 -0.015174 -0.626587 1.438187 22 6 0 -0.164106 0.712398 -0.563635 23 1 0 0.020976 1.040468 -1.582491 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2825667 0.8362690 0.6264808 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.1654080348 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.82D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\final project\Dielsalder_react_prod_ENDO_Qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.003662 -0.000880 -0.002552 Ang= -0.52 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.538793376 A.U. after 13 cycles NFock= 13 Conv=0.73D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000026315 0.000071162 0.000123151 2 8 0.000009003 -0.000081138 -0.000021351 3 6 -0.000274381 -0.000053212 -0.000168894 4 6 -0.000233985 0.000623751 -0.000346588 5 8 0.000388000 -0.000452169 0.000110392 6 6 0.000081794 -0.000033431 0.000048473 7 6 -0.000130490 -0.000193622 -0.000127461 8 6 -0.000090265 0.000081833 -0.000092372 9 6 0.000017024 0.000020830 0.000095084 10 1 -0.000098776 -0.000058739 -0.000061307 11 1 0.000028798 0.000028237 0.000018070 12 1 0.000009933 -0.000149081 0.000032104 13 1 -0.000051139 0.000005043 0.000008998 14 6 0.000077496 -0.000052875 -0.000003008 15 1 0.000029198 -0.000047976 0.000005717 16 1 0.000004782 0.000019449 -0.000019296 17 6 -0.000025304 -0.000095477 -0.000039124 18 1 -0.000034102 0.000006891 -0.000021800 19 1 -0.000011180 0.000004063 0.000026435 20 6 0.000120852 0.000349299 0.000237042 21 1 0.000006273 0.000019035 -0.000043703 22 6 0.000130072 0.000142512 0.000214015 23 1 0.000072711 -0.000154383 0.000025422 ------------------------------------------------------------------- Cartesian Forces: Max 0.000623751 RMS 0.000150331 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000569968 RMS 0.000061073 Search for a saddle point. Step number 136 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 106 109 110 111 112 114 115 116 117 118 119 121 122 123 124 125 128 129 130 131 132 134 135 136 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01716 0.00066 0.00475 0.00680 0.00840 Eigenvalues --- 0.01380 0.01676 0.01772 0.01976 0.02571 Eigenvalues --- 0.02673 0.02867 0.03052 0.03315 0.03726 Eigenvalues --- 0.03993 0.04198 0.04336 0.04447 0.04707 Eigenvalues --- 0.05077 0.05472 0.05942 0.06252 0.06745 Eigenvalues --- 0.06885 0.07767 0.08060 0.08518 0.10708 Eigenvalues --- 0.11261 0.11646 0.12183 0.12715 0.13513 Eigenvalues --- 0.16258 0.17676 0.18954 0.19637 0.21402 Eigenvalues --- 0.23636 0.23951 0.24355 0.26093 0.27000 Eigenvalues --- 0.27812 0.28313 0.28454 0.29645 0.29728 Eigenvalues --- 0.30073 0.30737 0.30762 0.31430 0.35210 Eigenvalues --- 0.35467 0.35707 0.36155 0.36914 0.46039 Eigenvalues --- 0.57752 0.85793 0.875451000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R27 D21 D28 D22 D23 1 0.48474 0.24729 -0.24458 0.22991 0.22590 D27 D38 D20 D40 D41 1 -0.22170 -0.19155 -0.17220 -0.16990 0.16053 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00099 0.00310 0.00001 -0.01716 2 R2 0.00071 0.00897 -0.00011 0.00066 3 R3 -0.02405 0.03105 0.00010 0.00475 4 R4 0.01052 -0.04266 0.00000 0.00680 5 R5 -0.01756 -0.00848 0.00008 0.00840 6 R6 0.00267 0.00736 -0.00002 0.01380 7 R7 -0.00860 -0.01189 -0.00006 0.01676 8 R8 -0.02326 0.07146 -0.00002 0.01772 9 R9 0.00077 0.00695 0.00001 0.01976 10 R10 -0.00805 0.00089 -0.00002 0.02571 11 R11 0.00434 -0.00872 -0.00002 0.02673 12 R12 -0.02622 -0.02162 -0.00001 0.02867 13 R13 -0.24313 0.04280 -0.00007 0.03052 14 R14 -0.00827 -0.05152 0.00005 0.03315 15 R15 0.01153 0.00567 0.00004 0.03726 16 R16 -0.04100 0.00940 0.00001 0.03993 17 R17 -0.21977 0.06267 -0.00005 0.04198 18 R18 -0.17520 0.01208 0.00001 0.04336 19 R19 0.00091 0.00426 -0.00001 0.04447 20 R20 -0.27665 -0.00312 0.00000 0.04707 21 R21 -0.23245 -0.09846 0.00008 0.05077 22 R22 0.00160 -0.00027 -0.00005 0.05472 23 R23 0.00166 -0.00072 0.00004 0.05942 24 R24 -0.05397 0.00611 -0.00012 0.06252 25 R25 0.00167 -0.00089 0.00004 0.06745 26 R26 0.00162 0.00016 -0.00010 0.06885 27 R27 -0.05088 0.48474 -0.00003 0.07767 28 R28 0.07863 -0.02262 0.00000 0.08060 29 R29 -0.04124 0.00558 -0.00001 0.08518 30 A1 -0.01388 -0.01414 0.00007 0.10708 31 A2 -0.01254 0.00865 0.00007 0.11261 32 A3 0.02580 0.00678 0.00007 0.11646 33 A4 -0.01298 0.01666 0.00003 0.12183 34 A5 -0.00601 -0.00743 0.00006 0.12715 35 A6 0.01862 -0.00844 -0.00008 0.13513 36 A7 -0.00032 -0.00781 0.00005 0.16258 37 A8 -0.02107 -0.03001 -0.00028 0.17676 38 A9 0.02108 -0.01202 -0.00035 0.18954 39 A10 0.00107 -0.04420 -0.00007 0.19637 40 A11 -0.01982 -0.02408 0.00015 0.21402 41 A12 -0.00051 0.03853 0.00009 0.23636 42 A13 0.12275 0.01414 0.00013 0.23951 43 A14 0.10240 -0.13072 -0.00009 0.24355 44 A15 -0.02642 0.00462 -0.00005 0.26093 45 A16 0.05333 -0.01821 0.00036 0.27000 46 A17 -0.11086 -0.01263 0.00002 0.27812 47 A18 0.04823 0.04812 0.00001 0.28313 48 A19 -0.01798 0.00891 0.00021 0.28454 49 A20 0.04733 0.01406 0.00000 0.29645 50 A21 0.13504 -0.02222 0.00017 0.29728 51 A22 0.14693 -0.01467 0.00005 0.30073 52 A23 -0.04142 0.00305 -0.00002 0.30737 53 A24 -0.04438 -0.00036 -0.00014 0.30762 54 A25 -0.07707 -0.00662 0.00011 0.31430 55 A26 -0.09520 -0.00066 -0.00005 0.35210 56 A27 -0.01821 0.01106 -0.00017 0.35467 57 A28 0.00846 -0.01439 -0.00002 0.35707 58 A29 0.01454 -0.00178 -0.00005 0.36155 59 A30 0.02041 -0.01626 0.00000 0.36914 60 A31 0.00182 0.00065 0.00014 0.46039 61 A32 -0.03642 0.00353 -0.00014 0.57752 62 A33 -0.00613 -0.00069 0.00008 0.85793 63 A34 0.00414 -0.00494 -0.00018 0.87545 64 A35 0.01713 0.01682 0.000001000.00000 65 A36 0.01136 -0.00571 0.000001000.00000 66 A37 -0.01195 -0.01497 0.000001000.00000 67 A38 0.00493 0.02223 0.000001000.00000 68 A39 -0.00243 -0.01549 0.000001000.00000 69 A40 -0.00424 0.00873 0.000001000.00000 70 A41 0.00205 0.00541 0.000001000.00000 71 A42 0.02543 -0.06728 0.000001000.00000 72 A43 -0.07337 -0.07109 0.000001000.00000 73 A44 -0.03238 0.01226 0.000001000.00000 74 A45 -0.07828 -0.11075 0.000001000.00000 75 A46 -0.03971 0.00604 0.000001000.00000 76 A47 -0.10575 -0.05882 0.000001000.00000 77 A48 0.00456 0.01509 0.000001000.00000 78 A49 0.03339 -0.05834 0.000001000.00000 79 A50 0.06472 -0.01926 0.000001000.00000 80 A51 -0.10085 -0.01838 0.000001000.00000 81 A52 -0.01410 0.01584 0.000001000.00000 82 A53 0.04970 0.03360 0.000001000.00000 83 A54 -0.00093 0.00949 0.000001000.00000 84 A55 0.02595 -0.02892 0.000001000.00000 85 A56 0.03560 0.04943 0.000001000.00000 86 A57 -0.06846 -0.00838 0.000001000.00000 87 A58 -0.03721 0.02626 0.000001000.00000 88 A59 -0.00033 0.03044 0.000001000.00000 89 D1 -0.00263 -0.04255 0.000001000.00000 90 D2 0.01007 -0.06902 0.000001000.00000 91 D3 -0.18501 -0.11757 0.000001000.00000 92 D4 0.00931 0.08166 0.000001000.00000 93 D5 0.00475 0.06656 0.000001000.00000 94 D6 -0.20083 -0.08488 0.000001000.00000 95 D7 -0.00651 0.11435 0.000001000.00000 96 D8 -0.01107 0.09925 0.000001000.00000 97 D9 -0.01601 0.04771 0.000001000.00000 98 D10 0.00131 0.01158 0.000001000.00000 99 D11 0.09068 -0.00765 0.000001000.00000 100 D12 0.01168 0.00686 0.000001000.00000 101 D13 0.08013 0.01524 0.000001000.00000 102 D14 0.07227 0.03093 0.000001000.00000 103 D15 -0.00673 0.04545 0.000001000.00000 104 D16 0.06173 0.05382 0.000001000.00000 105 D17 -0.02658 -0.01299 0.000001000.00000 106 D18 0.02332 -0.03038 0.000001000.00000 107 D19 0.08928 -0.03438 0.000001000.00000 108 D20 0.02236 -0.17220 0.000001000.00000 109 D21 -0.02937 0.24729 0.000001000.00000 110 D22 0.02053 0.22991 0.000001000.00000 111 D23 0.08649 0.22590 0.000001000.00000 112 D24 0.01958 0.08809 0.000001000.00000 113 D25 -0.03681 0.03169 0.000001000.00000 114 D26 -0.01354 0.00881 0.000001000.00000 115 D27 -0.02949 -0.22170 0.000001000.00000 116 D28 -0.00622 -0.24458 0.000001000.00000 117 D29 -0.03121 0.00940 0.000001000.00000 118 D30 -0.02764 0.04154 0.000001000.00000 119 D31 -0.02597 0.03106 0.000001000.00000 120 D32 0.01528 0.00776 0.000001000.00000 121 D33 0.01886 0.03989 0.000001000.00000 122 D34 0.02053 0.02941 0.000001000.00000 123 D35 0.05882 0.03960 0.000001000.00000 124 D36 0.06239 0.07173 0.000001000.00000 125 D37 0.06406 0.06125 0.000001000.00000 126 D38 0.09697 -0.19155 0.000001000.00000 127 D39 0.10054 -0.15942 0.000001000.00000 128 D40 0.10221 -0.16990 0.000001000.00000 129 D41 0.13018 0.16053 0.000001000.00000 130 D42 -0.07608 -0.01947 0.000001000.00000 131 D43 -0.06110 -0.02586 0.000001000.00000 132 D44 0.19213 0.13450 0.000001000.00000 133 D45 -0.01413 -0.04550 0.000001000.00000 134 D46 0.00084 -0.05189 0.000001000.00000 135 D47 0.10466 0.11450 0.000001000.00000 136 D48 -0.10161 -0.06550 0.000001000.00000 137 D49 -0.08663 -0.07189 0.000001000.00000 138 D50 -0.05942 -0.11350 0.000001000.00000 139 D51 -0.14985 0.12433 0.000001000.00000 140 D52 0.02428 -0.02783 0.000001000.00000 141 D53 0.00155 -0.00261 0.000001000.00000 142 D54 -0.00584 -0.00494 0.000001000.00000 143 D55 -0.02856 0.02029 0.000001000.00000 144 D56 -0.00942 -0.01646 0.000001000.00000 145 D57 -0.03215 0.00877 0.000001000.00000 146 D58 -0.03048 0.00291 0.000001000.00000 147 D59 -0.05320 0.02813 0.000001000.00000 148 D60 0.00304 -0.02212 0.000001000.00000 149 D61 0.00797 -0.03154 0.000001000.00000 150 D62 0.00698 -0.00775 0.000001000.00000 151 D63 -0.01435 0.00351 0.000001000.00000 152 D64 -0.00942 -0.00590 0.000001000.00000 153 D65 -0.01041 0.01788 0.000001000.00000 154 D66 -0.12966 0.00058 0.000001000.00000 155 D67 -0.12473 -0.00883 0.000001000.00000 156 D68 -0.12572 0.01495 0.000001000.00000 157 D69 -0.12833 -0.00811 0.000001000.00000 158 D70 -0.12340 -0.01752 0.000001000.00000 159 D71 -0.12438 0.00626 0.000001000.00000 160 D72 -0.05375 -0.03393 0.000001000.00000 161 D73 0.04021 -0.05088 0.000001000.00000 162 D74 -0.02263 -0.02343 0.000001000.00000 163 D75 -0.09515 -0.02944 0.000001000.00000 164 D76 -0.00119 -0.04639 0.000001000.00000 165 D77 -0.06404 -0.01893 0.000001000.00000 166 D78 0.01299 -0.02925 0.000001000.00000 167 D79 0.10695 -0.04620 0.000001000.00000 168 D80 0.04411 -0.01874 0.000001000.00000 169 D81 0.01500 -0.03752 0.000001000.00000 170 D82 0.00861 -0.02008 0.000001000.00000 171 D83 0.01898 -0.00012 0.000001000.00000 172 D84 0.00984 -0.03236 0.000001000.00000 173 D85 0.00824 -0.02984 0.000001000.00000 174 D86 0.01440 0.02118 0.000001000.00000 175 D87 0.00526 -0.01106 0.000001000.00000 176 D88 0.00366 -0.00854 0.000001000.00000 177 D89 0.00840 0.01440 0.000001000.00000 178 D90 -0.00074 -0.01783 0.000001000.00000 179 D91 -0.00234 -0.01531 0.000001000.00000 180 D92 0.08669 -0.00565 0.000001000.00000 181 D93 0.09596 -0.03091 0.000001000.00000 182 D94 0.00704 -0.08978 0.000001000.00000 183 D95 -0.12424 -0.09634 0.000001000.00000 184 D96 0.14634 0.07381 0.000001000.00000 185 D97 0.01506 0.06725 0.000001000.00000 186 D98 -0.13705 -0.08726 0.000001000.00000 187 D99 -0.14659 -0.08057 0.000001000.00000 188 D100 0.09092 -0.02082 0.000001000.00000 189 D101 0.11021 -0.03244 0.000001000.00000 190 D102 -0.00176 -0.06210 0.000001000.00000 191 D103 -0.01132 -0.05058 0.000001000.00000 192 D104 0.01698 -0.06649 0.000001000.00000 193 D105 0.00743 -0.05498 0.000001000.00000 194 D106 -0.07854 -0.02146 0.000001000.00000 195 D107 -0.10506 -0.01321 0.000001000.00000 RFO step: Lambda0=8.617477705D-09 Lambda=-2.33987737D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01067527 RMS(Int)= 0.00009009 Iteration 2 RMS(Cart)= 0.00010487 RMS(Int)= 0.00002050 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25841 -0.00010 0.00000 0.00027 0.00027 2.25868 R2 2.26996 -0.00007 0.00000 -0.00034 -0.00034 2.26962 R3 2.76069 -0.00011 0.00000 0.00028 0.00029 2.76098 R4 2.66431 0.00015 0.00000 0.00075 0.00075 2.66506 R5 2.57726 -0.00057 0.00000 -0.00612 -0.00611 2.57114 R6 2.88085 0.00004 0.00000 0.00090 0.00089 2.88174 R7 2.92464 -0.00002 0.00000 0.00005 0.00006 2.92470 R8 2.65314 -0.00007 0.00000 -0.00014 -0.00013 2.65301 R9 2.03327 -0.00006 0.00000 -0.00030 -0.00030 2.03297 R10 2.03836 0.00003 0.00000 0.00026 0.00026 2.03863 R11 2.91106 0.00005 0.00000 0.00180 0.00180 2.91286 R12 2.86846 -0.00015 0.00000 -0.00194 -0.00196 2.86650 R13 3.73288 0.00000 0.00000 0.00206 0.00207 3.73494 R14 2.73755 -0.00006 0.00000 -0.00110 -0.00110 2.73645 R15 2.03651 0.00011 0.00000 0.00108 0.00109 2.03760 R16 2.94988 -0.00005 0.00000 0.00040 0.00041 2.95029 R17 3.12330 0.00000 0.00000 0.00174 0.00173 3.12502 R18 4.01051 -0.00004 0.00000 0.00039 0.00038 4.01089 R19 2.02745 -0.00002 0.00000 -0.00004 -0.00004 2.02741 R20 4.73907 0.00003 0.00000 0.00641 0.00640 4.74547 R21 4.82525 -0.00002 0.00000 0.00374 0.00374 4.82899 R22 2.04722 0.00001 0.00000 0.00011 0.00011 2.04733 R23 2.04526 0.00000 0.00000 0.00007 0.00007 2.04532 R24 2.95351 0.00001 0.00000 0.00007 0.00009 2.95360 R25 2.04453 0.00000 0.00000 0.00010 0.00010 2.04463 R26 2.04686 -0.00001 0.00000 -0.00018 -0.00018 2.04668 R27 3.41287 0.00001 0.00000 0.00639 0.00640 3.41927 R28 2.74269 -0.00003 0.00000 0.00021 0.00017 2.74286 R29 2.05273 0.00009 0.00000 0.00076 0.00076 2.05349 A1 2.07624 0.00000 0.00000 -0.00061 -0.00060 2.07564 A2 2.37948 0.00008 0.00000 0.00143 0.00143 2.38091 A3 1.82646 -0.00008 0.00000 -0.00085 -0.00086 1.82560 A4 2.16923 -0.00005 0.00000 0.00080 0.00081 2.17004 A5 2.24431 -0.00008 0.00000 -0.00273 -0.00272 2.24159 A6 1.86941 0.00013 0.00000 0.00190 0.00188 1.87129 A7 1.95081 0.00011 0.00000 0.00133 0.00132 1.95213 A8 1.99700 -0.00002 0.00000 0.00077 0.00074 1.99774 A9 2.11224 0.00008 0.00000 0.00141 0.00143 2.11366 A10 2.11465 -0.00006 0.00000 -0.00145 -0.00144 2.11321 A11 1.94884 0.00001 0.00000 0.00021 0.00021 1.94905 A12 1.92739 -0.00004 0.00000 0.00404 0.00401 1.93140 A13 1.67679 0.00004 0.00000 0.00074 0.00077 1.67756 A14 0.67717 0.00003 0.00000 -0.00148 -0.00146 0.67571 A15 1.96476 0.00004 0.00000 0.00064 0.00067 1.96543 A16 1.98142 -0.00005 0.00000 0.00062 0.00061 1.98203 A17 1.94564 0.00001 0.00000 -0.00612 -0.00614 1.93951 A18 2.36435 -0.00001 0.00000 -0.00033 -0.00036 2.36399 A19 2.00296 0.00001 0.00000 0.00077 0.00076 2.00372 A20 1.89569 0.00003 0.00000 -0.00496 -0.00498 1.89071 A21 1.88963 -0.00004 0.00000 0.00086 0.00087 1.89050 A22 2.39009 0.00000 0.00000 -0.00021 -0.00022 2.38987 A23 1.97290 -0.00004 0.00000 0.00038 0.00041 1.97331 A24 1.92315 0.00005 0.00000 0.00187 0.00186 1.92502 A25 1.76289 0.00000 0.00000 0.00114 0.00112 1.76401 A26 1.41440 -0.00002 0.00000 0.00016 0.00015 1.41455 A27 2.00093 0.00004 0.00000 0.00049 0.00046 2.00140 A28 2.11156 -0.00005 0.00000 -0.00097 -0.00096 2.11060 A29 2.14481 0.00001 0.00000 0.00121 0.00122 2.14603 A30 1.88156 0.00002 0.00000 0.00191 0.00195 1.88351 A31 1.90538 0.00003 0.00000 -0.00095 -0.00091 1.90447 A32 1.93530 -0.00008 0.00000 -0.00161 -0.00174 1.93356 A33 1.87825 -0.00002 0.00000 0.00022 0.00020 1.87844 A34 1.93148 0.00003 0.00000 0.00125 0.00129 1.93277 A35 1.93025 0.00003 0.00000 -0.00072 -0.00070 1.92955 A36 1.92552 0.00006 0.00000 0.00183 0.00169 1.92721 A37 1.89713 -0.00004 0.00000 -0.00485 -0.00481 1.89232 A38 1.91479 -0.00001 0.00000 0.00352 0.00356 1.91835 A39 1.92431 0.00000 0.00000 -0.00097 -0.00092 1.92338 A40 1.91859 -0.00003 0.00000 0.00049 0.00051 1.91910 A41 1.88289 0.00001 0.00000 -0.00010 -0.00012 1.88277 A42 2.30681 0.00010 0.00000 0.00368 0.00370 2.31051 A43 1.56591 -0.00001 0.00000 -0.00157 -0.00155 1.56436 A44 1.94963 -0.00004 0.00000 0.00031 0.00032 1.94994 A45 1.26249 0.00003 0.00000 -0.00054 -0.00053 1.26195 A46 1.98448 -0.00007 0.00000 -0.00423 -0.00426 1.98022 A47 3.51554 -0.00005 0.00000 -0.00125 -0.00123 3.51430 A48 1.66223 -0.00003 0.00000 0.00199 0.00200 1.66423 A49 0.82154 -0.00005 0.00000 -0.00150 -0.00151 0.82003 A50 0.99695 -0.00005 0.00000 -0.00139 -0.00139 0.99556 A51 2.12317 0.00001 0.00000 -0.00419 -0.00417 2.11899 A52 1.79360 -0.00012 0.00000 -0.00082 -0.00081 1.79279 A53 1.89630 0.00005 0.00000 0.00165 0.00164 1.89795 A54 1.89895 0.00007 0.00000 0.00279 0.00277 1.90173 A55 1.73654 -0.00006 0.00000 -0.00101 -0.00101 1.73553 A56 3.68990 -0.00007 0.00000 0.00083 0.00083 3.69073 A57 4.12294 -0.00004 0.00000 -0.00240 -0.00239 4.12055 A58 0.87588 0.00002 0.00000 0.00075 0.00075 0.87663 A59 1.12552 0.00006 0.00000 -0.00041 -0.00041 1.12511 D1 3.07810 -0.00003 0.00000 0.00226 0.00227 3.08037 D2 -0.02302 0.00001 0.00000 0.00278 0.00277 -0.02024 D3 -0.42685 -0.00002 0.00000 0.00082 0.00082 -0.42603 D4 -1.57095 0.00000 0.00000 0.00468 0.00469 -1.56626 D5 3.05000 0.00003 0.00000 0.00269 0.00269 3.05269 D6 2.66344 -0.00008 0.00000 0.00008 0.00008 2.66352 D7 1.51934 -0.00007 0.00000 0.00393 0.00395 1.52329 D8 -0.14290 -0.00004 0.00000 0.00194 0.00195 -0.14095 D9 -2.99542 -0.00004 0.00000 -0.00741 -0.00741 -3.00283 D10 0.16763 0.00002 0.00000 -0.00604 -0.00605 0.16158 D11 0.79845 0.00003 0.00000 0.00792 0.00792 0.80638 D12 2.92531 0.00003 0.00000 0.00824 0.00824 2.93355 D13 -1.19763 0.00007 0.00000 0.01064 0.01063 -1.18700 D14 -2.36583 -0.00003 0.00000 0.00654 0.00655 -2.35928 D15 -0.23897 -0.00003 0.00000 0.00686 0.00687 -0.23210 D16 1.92128 0.00001 0.00000 0.00926 0.00926 1.93053 D17 3.06632 0.00001 0.00000 -0.00091 -0.00091 3.06541 D18 0.86609 -0.00001 0.00000 -0.00499 -0.00502 0.86107 D19 -1.15202 -0.00003 0.00000 0.00024 0.00024 -1.15179 D20 -1.55384 -0.00004 0.00000 0.00025 0.00024 -1.55360 D21 0.28393 -0.00001 0.00000 -0.00272 -0.00272 0.28121 D22 -1.91630 -0.00003 0.00000 -0.00680 -0.00682 -1.92313 D23 2.34877 -0.00005 0.00000 -0.00157 -0.00157 2.34720 D24 1.94695 -0.00006 0.00000 -0.00156 -0.00156 1.94539 D25 0.12166 -0.00003 0.00000 -0.00274 -0.00274 0.11892 D26 3.02753 -0.00004 0.00000 0.00068 0.00068 3.02821 D27 2.90351 0.00002 0.00000 -0.00028 -0.00029 2.90322 D28 -0.47381 0.00001 0.00000 0.00314 0.00314 -0.47068 D29 -0.85877 0.00001 0.00000 0.02159 0.02161 -0.83716 D30 -2.97069 0.00000 0.00000 0.02473 0.02475 -2.94594 D31 1.25742 0.00001 0.00000 0.02567 0.02567 1.28310 D32 -3.05003 0.00001 0.00000 0.01769 0.01769 -3.03234 D33 1.12123 -0.00001 0.00000 0.02083 0.02084 1.14207 D34 -0.93384 0.00000 0.00000 0.02176 0.02176 -0.91208 D35 0.98323 0.00005 0.00000 0.02151 0.02150 1.00473 D36 -1.12869 0.00003 0.00000 0.02465 0.02465 -1.10404 D37 3.09942 0.00004 0.00000 0.02558 0.02557 3.12499 D38 -0.22741 0.00001 0.00000 0.02435 0.02436 -0.20304 D39 -2.33932 -0.00001 0.00000 0.02750 0.02751 -2.31182 D40 1.88879 0.00001 0.00000 0.02843 0.02843 1.91721 D41 -1.55609 0.00004 0.00000 0.00602 0.00603 -1.55006 D42 -0.28515 -0.00002 0.00000 0.00088 0.00087 -0.28427 D43 1.24513 -0.00001 0.00000 0.00483 0.00483 1.24996 D44 0.48278 0.00005 0.00000 0.00687 0.00689 0.48967 D45 1.75372 0.00000 0.00000 0.00173 0.00173 1.75545 D46 -2.99919 0.00001 0.00000 0.00568 0.00569 -2.99350 D47 2.72384 0.00006 0.00000 0.00298 0.00302 2.72686 D48 -2.28840 0.00001 0.00000 -0.00216 -0.00213 -2.29054 D49 -0.75813 0.00002 0.00000 0.00179 0.00183 -0.75630 D50 2.67884 -0.00001 0.00000 0.00062 0.00062 2.67946 D51 1.59719 0.00003 0.00000 -0.00711 -0.00711 1.59008 D52 3.00441 -0.00002 0.00000 0.00003 0.00004 3.00445 D53 0.10358 0.00000 0.00000 -0.00313 -0.00313 0.10045 D54 -1.05176 -0.00005 0.00000 -0.00303 -0.00299 -1.05475 D55 2.33059 -0.00002 0.00000 -0.00619 -0.00616 2.32443 D56 0.84828 -0.00006 0.00000 -0.00361 -0.00360 0.84468 D57 -2.05255 -0.00004 0.00000 -0.00677 -0.00678 -2.05933 D58 0.63906 -0.00005 0.00000 -0.00842 -0.00842 0.63063 D59 -2.26178 -0.00003 0.00000 -0.01158 -0.01159 -2.27337 D60 3.09399 0.00001 0.00000 0.02164 0.02162 3.11562 D61 -1.15368 0.00001 0.00000 0.02244 0.02244 -1.13124 D62 0.97719 0.00001 0.00000 0.01985 0.01984 0.99703 D63 -0.94517 0.00001 0.00000 0.01892 0.01892 -0.92626 D64 1.09034 0.00001 0.00000 0.01973 0.01974 1.11007 D65 -3.06198 0.00002 0.00000 0.01714 0.01713 -3.04484 D66 1.10899 0.00005 0.00000 0.02194 0.02194 1.13093 D67 -3.13869 0.00005 0.00000 0.02275 0.02276 -3.11593 D68 -1.00781 0.00005 0.00000 0.02016 0.02015 -0.98766 D69 0.70866 0.00001 0.00000 0.02244 0.02243 0.73109 D70 2.74417 0.00001 0.00000 0.02324 0.02325 2.76742 D71 -1.40814 0.00002 0.00000 0.02066 0.02064 -1.38750 D72 1.35033 -0.00005 0.00000 0.00748 0.00748 1.35781 D73 -0.72574 0.00005 0.00000 0.00918 0.00918 -0.71656 D74 -2.85686 -0.00003 0.00000 0.00657 0.00658 -2.85028 D75 -0.85315 -0.00006 0.00000 0.00465 0.00464 -0.84851 D76 -2.92922 0.00003 0.00000 0.00634 0.00633 -2.92289 D77 1.22284 -0.00005 0.00000 0.00373 0.00374 1.22658 D78 -2.94328 -0.00003 0.00000 0.00279 0.00275 -2.94052 D79 1.26384 0.00006 0.00000 0.00449 0.00445 1.26828 D80 -0.86728 -0.00002 0.00000 0.00188 0.00186 -0.86543 D81 0.40139 -0.00004 0.00000 0.00931 0.00933 0.41072 D82 2.28166 -0.00002 0.00000 0.00214 0.00211 2.28377 D83 -0.02103 -0.00001 0.00000 -0.02750 -0.02750 -0.04853 D84 2.07460 -0.00002 0.00000 -0.03298 -0.03299 2.04161 D85 -2.13495 -0.00002 0.00000 -0.03340 -0.03338 -2.16834 D86 -2.10817 0.00001 0.00000 -0.02966 -0.02965 -2.13783 D87 -0.01255 0.00000 0.00000 -0.03514 -0.03514 -0.04769 D88 2.06108 0.00000 0.00000 -0.03556 -0.03554 2.02555 D89 2.09526 -0.00001 0.00000 -0.03026 -0.03028 2.06498 D90 -2.09229 -0.00002 0.00000 -0.03575 -0.03577 -2.12806 D91 -0.01866 -0.00002 0.00000 -0.03616 -0.03616 -0.05483 D92 2.35480 0.00011 0.00000 0.00493 0.00496 2.35976 D93 1.88411 0.00007 0.00000 0.00511 0.00513 1.88924 D94 0.23448 0.00001 0.00000 -0.00563 -0.00562 0.22886 D95 2.50692 -0.00001 0.00000 -0.00957 -0.00956 2.49736 D96 -2.63755 0.00001 0.00000 -0.00558 -0.00559 -2.64314 D97 -0.36511 -0.00001 0.00000 -0.00953 -0.00952 -0.37464 D98 2.32129 -0.00006 0.00000 -0.00897 -0.00896 2.31233 D99 2.11560 -0.00007 0.00000 -0.01050 -0.01048 2.10512 D100 2.68248 -0.00005 0.00000 -0.00104 -0.00103 2.68145 D101 2.43967 -0.00006 0.00000 -0.00022 -0.00021 2.43946 D102 -1.60509 0.00000 0.00000 -0.00779 -0.00779 -1.61288 D103 -1.92902 -0.00002 0.00000 -0.00734 -0.00733 -1.93635 D104 -1.85024 -0.00001 0.00000 -0.00652 -0.00652 -1.85676 D105 -2.17417 -0.00003 0.00000 -0.00607 -0.00606 -2.18023 D106 2.23692 -0.00001 0.00000 -0.00464 -0.00462 2.23230 D107 1.80334 0.00000 0.00000 -0.00466 -0.00464 1.79870 Item Value Threshold Converged? Maximum Force 0.000570 0.000450 NO RMS Force 0.000061 0.000300 YES Maximum Displacement 0.060719 0.001800 NO RMS Displacement 0.010679 0.001200 NO Predicted change in Energy=-1.198982D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.502383 0.980230 -1.426321 2 8 0 0.497658 5.476329 -1.034122 3 6 0 0.923047 4.377822 -0.800026 4 6 0 0.833071 2.051309 -1.011552 5 8 0 0.186283 3.215379 -1.290504 6 6 0 4.062875 3.886592 -1.265639 7 6 0 3.456915 4.386369 0.067914 8 6 0 3.499276 1.757759 -0.308830 9 6 0 4.138856 2.489597 -1.382259 10 1 0 4.676907 4.528713 -1.872267 11 1 0 4.444494 2.028829 -2.301666 12 1 0 3.439139 0.692002 -0.461036 13 1 0 3.489175 5.462149 0.141770 14 6 0 4.196390 2.145506 1.033227 15 1 0 3.695843 1.614893 1.834260 16 1 0 5.224545 1.808211 1.008986 17 6 0 4.130740 3.689593 1.266432 18 1 0 3.556253 3.908919 2.156667 19 1 0 5.129010 4.084637 1.409278 20 6 0 2.063619 3.836524 -0.171533 21 1 0 2.930368 3.849109 -1.759774 22 6 0 1.989037 2.390106 -0.076437 23 1 0 1.773982 1.981061 0.907059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.513175 0.000000 3 C 3.480350 1.201030 0.000000 4 C 1.195240 3.441478 2.337841 0.000000 5 O 2.261472 2.296645 1.461049 1.360591 0.000000 6 C 4.598898 3.910453 3.211951 3.723501 3.934350 7 C 4.750135 3.340614 2.678411 3.674549 3.730087 8 C 3.291611 4.833583 3.707150 2.772839 3.750234 9 C 3.937520 4.722298 3.774364 3.355255 4.019703 10 H 5.497022 4.366531 3.906909 4.653326 4.714764 11 H 4.172053 5.391608 4.491467 3.835006 4.534612 12 H 3.104736 5.645398 4.475590 2.990380 4.199585 13 H 5.609584 3.214358 2.940707 4.474245 4.243640 14 C 4.588347 5.389706 4.365642 3.937246 4.756606 15 H 4.607860 5.776391 4.718225 4.060119 4.964143 16 H 5.377275 6.322408 5.327130 4.840115 5.714180 17 C 5.268448 4.656636 3.877268 4.329874 4.724567 18 H 5.544470 4.689660 3.986939 4.572095 4.870388 19 H 6.251691 5.418158 4.759948 5.333848 5.698682 20 C 3.488606 2.425954 1.410288 2.325268 2.272071 21 H 3.773164 3.015376 2.286918 2.861918 2.855141 22 C 2.453585 3.558952 2.368741 1.524952 2.324855 23 H 2.839594 4.196914 3.063118 2.138064 2.978861 6 7 8 9 10 6 C 0.000000 7 C 1.547686 0.000000 8 C 2.401053 2.655809 0.000000 9 C 1.403912 2.483102 1.448067 0.000000 10 H 1.075803 2.296290 3.392541 2.165087 0.000000 11 H 2.161079 3.485429 2.222231 1.072860 2.547120 12 H 3.352885 3.732085 1.078249 2.137663 4.271299 13 H 2.189136 1.078795 3.731709 3.403060 2.517609 14 C 2.886865 2.549533 1.561228 2.440550 3.788465 15 H 3.860661 3.295170 2.156823 3.362643 4.815722 16 H 3.292881 3.264511 2.171575 2.713128 4.000333 17 C 2.540629 1.541422 2.571416 2.907855 3.294518 18 H 3.459675 2.144928 3.272525 3.857189 4.227567 19 H 2.886355 2.164763 3.319983 3.364110 3.342176 20 C 2.279606 1.516885 2.530065 2.754393 3.193885 21 H 1.236182 1.976448 2.608187 1.857750 1.877476 22 C 2.820368 2.482050 1.653691 2.517299 3.875990 23 H 3.686556 3.053184 2.122473 3.330498 4.758378 11 12 13 14 15 11 H 0.000000 12 H 2.487120 0.000000 13 H 4.320960 4.808345 0.000000 14 C 3.346144 2.217865 3.506419 0.000000 15 H 4.223471 2.487169 4.208161 1.083398 0.000000 16 H 3.408456 2.567988 4.137008 1.082339 1.747964 17 C 3.948151 3.528174 2.195091 1.562978 2.194526 18 H 4.919395 4.149054 2.544962 2.186669 2.320773 19 H 4.297210 4.226548 2.488609 2.184359 2.886904 20 C 3.670667 3.444400 2.184725 2.976525 3.409253 21 H 2.428918 3.451506 2.555393 3.507980 4.300553 22 C 3.333382 2.265893 3.425708 2.482658 2.676735 23 H 4.174905 2.511196 3.955443 2.431258 2.165024 16 17 18 19 20 16 H 0.000000 17 C 2.191412 0.000000 18 H 2.917764 1.081970 0.000000 19 H 2.313326 1.083054 1.750152 0.000000 20 C 3.936894 2.522364 2.766534 3.457910 0.000000 21 H 4.134555 3.259488 3.966588 3.864245 1.809398 22 C 3.461973 2.842333 3.122453 3.864999 1.451458 23 H 3.456392 2.933008 2.907687 3.991674 2.165639 21 22 23 21 H 0.000000 22 C 2.418350 0.000000 23 H 3.455261 1.086660 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.925952 2.301062 0.048784 2 8 0 -2.126988 -2.206913 -0.031846 3 6 0 -1.563658 -1.154039 -0.160646 4 6 0 -1.548501 1.183702 -0.145222 5 8 0 -2.338571 0.079870 -0.052756 6 6 0 1.215710 -0.772223 1.403310 7 6 0 1.103638 -1.356790 -0.025345 8 6 0 1.203966 1.289694 0.173101 9 6 0 1.349211 0.624508 1.451119 10 1 0 1.514805 -1.387422 2.233627 11 1 0 1.331250 1.148430 2.387181 12 1 0 1.173127 2.366281 0.224405 13 1 0 1.079199 -2.435245 -0.013743 14 6 0 2.312223 0.754699 -0.787617 15 1 0 2.181079 1.236741 -1.748964 16 1 0 3.282598 1.044182 -0.405478 17 6 0 2.219827 -0.799006 -0.930321 18 1 0 1.995994 -1.067512 -1.954265 19 1 0 3.168201 -1.251381 -0.667737 20 6 0 -0.234794 -0.723444 -0.354604 21 1 0 -0.012739 -0.638893 1.439125 22 6 0 -0.159770 0.711175 -0.561904 23 1 0 0.031462 1.043012 -1.578833 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2828008 0.8364219 0.6268167 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.2735463099 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.81D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\final project\Dielsalder_react_prod_ENDO_Qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002151 -0.000203 0.001690 Ang= -0.31 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.538776167 A.U. after 13 cycles NFock= 13 Conv=0.36D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000051518 -0.000176256 -0.000176699 2 8 -0.000076549 0.000234716 0.000040936 3 6 0.000636996 -0.000410279 0.000011816 4 6 0.000608763 -0.001199696 0.000490423 5 8 -0.000657793 0.001054094 -0.000271017 6 6 -0.000046911 0.000224924 -0.000057490 7 6 0.000040912 0.000177795 0.000022564 8 6 0.000079272 -0.000031384 0.000088069 9 6 0.000066780 -0.000230581 -0.000218020 10 1 0.000136291 0.000111827 0.000061714 11 1 -0.000099530 -0.000055126 -0.000049858 12 1 -0.000130691 0.000327937 0.000046129 13 1 0.000118652 -0.000105015 0.000087579 14 6 -0.000033968 0.000202943 -0.000102387 15 1 -0.000150840 0.000086141 -0.000062144 16 1 -0.000023129 -0.000072622 0.000100561 17 6 -0.000015300 0.000210303 0.000065105 18 1 0.000132762 0.000062484 0.000071922 19 1 0.000046528 -0.000029387 -0.000152148 20 6 -0.000446339 -0.000201427 0.000528154 21 1 0.000169268 -0.000057483 -0.000126105 22 6 -0.000301793 -0.000187336 -0.000162159 23 1 -0.000001862 0.000063430 -0.000236943 ------------------------------------------------------------------- Cartesian Forces: Max 0.001199696 RMS 0.000289251 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001114976 RMS 0.000121647 Search for a saddle point. Step number 137 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 106 108 109 110 111 112 114 115 117 118 119 121 122 123 124 125 128 129 130 131 132 134 135 136 137 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02159 0.00210 0.00456 0.00646 0.00832 Eigenvalues --- 0.01382 0.01647 0.01801 0.02001 0.02563 Eigenvalues --- 0.02700 0.02852 0.03055 0.03340 0.03725 Eigenvalues --- 0.03990 0.04188 0.04332 0.04458 0.04676 Eigenvalues --- 0.05024 0.05462 0.05843 0.06230 0.06728 Eigenvalues --- 0.06827 0.07781 0.08062 0.08517 0.10840 Eigenvalues --- 0.11294 0.11600 0.12183 0.12702 0.13607 Eigenvalues --- 0.16268 0.17723 0.19082 0.19634 0.21440 Eigenvalues --- 0.23648 0.24018 0.24381 0.26097 0.27055 Eigenvalues --- 0.27841 0.28330 0.28470 0.29645 0.29830 Eigenvalues --- 0.30081 0.30737 0.30773 0.31443 0.35220 Eigenvalues --- 0.35500 0.35711 0.36171 0.36978 0.46065 Eigenvalues --- 0.57756 0.85795 0.875601000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R27 D28 D21 D23 D27 1 0.52622 -0.22364 0.21315 0.19913 -0.19849 D22 D38 D40 D20 D39 1 0.19849 -0.19309 -0.17568 -0.17345 -0.16859 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00098 0.00379 0.00019 -0.02159 2 R2 0.00072 0.00909 0.00025 0.00210 3 R3 -0.02408 0.03496 0.00003 0.00456 4 R4 0.01059 -0.04193 0.00007 0.00646 5 R5 -0.01757 -0.01195 0.00006 0.00832 6 R6 0.00261 0.00470 0.00005 0.01382 7 R7 -0.00849 -0.01230 0.00000 0.01647 8 R8 -0.02309 0.07966 0.00000 0.01801 9 R9 0.00078 0.00874 -0.00001 0.02001 10 R10 -0.00792 -0.00186 -0.00003 0.02563 11 R11 0.00380 -0.00761 -0.00015 0.02700 12 R12 -0.02610 -0.02250 0.00009 0.02852 13 R13 -0.24304 0.06334 -0.00005 0.03055 14 R14 -0.00817 -0.05887 -0.00007 0.03340 15 R15 0.01144 0.00356 -0.00006 0.03725 16 R16 -0.04079 0.00797 0.00000 0.03990 17 R17 -0.21947 0.09533 0.00001 0.04188 18 R18 -0.17509 0.01665 0.00000 0.04332 19 R19 0.00091 0.00459 0.00002 0.04458 20 R20 -0.27679 0.01406 0.00003 0.04676 21 R21 -0.23269 -0.07208 -0.00006 0.05024 22 R22 0.00160 -0.00077 0.00008 0.05462 23 R23 0.00166 -0.00073 -0.00008 0.05843 24 R24 -0.05423 0.00621 0.00021 0.06230 25 R25 0.00166 -0.00128 -0.00002 0.06728 26 R26 0.00163 0.00086 0.00011 0.06827 27 R27 -0.05128 0.52622 0.00006 0.07781 28 R28 0.07851 -0.02617 -0.00003 0.08062 29 R29 -0.04177 0.00315 0.00003 0.08517 30 A1 -0.01393 -0.01589 -0.00003 0.10840 31 A2 -0.01263 0.00927 -0.00012 0.11294 32 A3 0.02593 0.00793 -0.00012 0.11600 33 A4 -0.01305 0.01628 -0.00001 0.12183 34 A5 -0.00596 -0.00926 -0.00007 0.12702 35 A6 0.01861 -0.00625 -0.00024 0.13607 36 A7 -0.00042 -0.00922 -0.00022 0.16268 37 A8 -0.02114 -0.02827 0.00049 0.17723 38 A9 0.02104 -0.01011 0.00062 0.19082 39 A10 0.00120 -0.03910 0.00024 0.19634 40 A11 -0.01994 -0.02468 -0.00043 0.21440 41 A12 -0.00007 0.03816 -0.00020 0.23648 42 A13 0.12244 0.01561 -0.00040 0.24018 43 A14 0.10210 -0.14096 -0.00021 0.24381 44 A15 -0.02636 0.00306 0.00001 0.26097 45 A16 0.05312 -0.01212 -0.00068 0.27055 46 A17 -0.11081 -0.01739 -0.00005 0.27841 47 A18 0.04800 0.04110 0.00010 0.28330 48 A19 -0.01817 0.00728 -0.00043 0.28470 49 A20 0.04765 0.01637 0.00000 0.29645 50 A21 0.13474 -0.02053 0.00029 0.29830 51 A22 0.14651 -0.01557 -0.00013 0.30081 52 A23 -0.04138 0.00924 0.00002 0.30737 53 A24 -0.04443 0.00303 0.00028 0.30773 54 A25 -0.07673 -0.01995 -0.00024 0.31443 55 A26 -0.09476 -0.01691 0.00008 0.35220 56 A27 -0.01848 0.01241 0.00041 0.35500 57 A28 0.00862 -0.01480 0.00003 0.35711 58 A29 0.01457 -0.00311 0.00012 0.36171 59 A30 0.02049 -0.01557 -0.00004 0.36978 60 A31 0.00158 -0.00020 -0.00013 0.46065 61 A32 -0.03615 0.00411 0.00029 0.57756 62 A33 -0.00610 0.00056 -0.00015 0.85795 63 A34 0.00395 -0.00184 0.00043 0.87560 64 A35 0.01717 0.01220 0.000001000.00000 65 A36 0.01136 -0.00173 0.000001000.00000 66 A37 -0.01198 -0.01283 0.000001000.00000 67 A38 0.00496 0.01857 0.000001000.00000 68 A39 -0.00208 -0.01248 0.000001000.00000 69 A40 -0.00463 0.00506 0.000001000.00000 70 A41 0.00208 0.00338 0.000001000.00000 71 A42 0.02477 -0.06189 0.000001000.00000 72 A43 -0.07294 -0.06037 0.000001000.00000 73 A44 -0.03258 0.01010 0.000001000.00000 74 A45 -0.07811 -0.11386 0.000001000.00000 75 A46 -0.03905 0.00575 0.000001000.00000 76 A47 -0.10552 -0.05027 0.000001000.00000 77 A48 0.00448 0.02294 0.000001000.00000 78 A49 0.03327 -0.06552 0.000001000.00000 79 A50 0.06458 -0.02573 0.000001000.00000 80 A51 -0.10057 -0.01639 0.000001000.00000 81 A52 -0.01393 0.01962 0.000001000.00000 82 A53 0.04904 0.03532 0.000001000.00000 83 A54 -0.00138 0.00788 0.000001000.00000 84 A55 0.02601 -0.04286 0.000001000.00000 85 A56 0.03511 0.05495 0.000001000.00000 86 A57 -0.06864 -0.02209 0.000001000.00000 87 A58 -0.03712 0.04022 0.000001000.00000 88 A59 -0.00020 0.03869 0.000001000.00000 89 D1 -0.00286 -0.02967 0.000001000.00000 90 D2 0.01001 -0.05597 0.000001000.00000 91 D3 -0.18556 -0.10750 0.000001000.00000 92 D4 0.00933 0.08852 0.000001000.00000 93 D5 0.00485 0.06558 0.000001000.00000 94 D6 -0.20162 -0.07507 0.000001000.00000 95 D7 -0.00673 0.12095 0.000001000.00000 96 D8 -0.01121 0.09801 0.000001000.00000 97 D9 -0.01597 0.02606 0.000001000.00000 98 D10 0.00141 -0.00716 0.000001000.00000 99 D11 0.09019 0.00921 0.000001000.00000 100 D12 0.01145 0.02604 0.000001000.00000 101 D13 0.08009 0.04813 0.000001000.00000 102 D14 0.07176 0.04468 0.000001000.00000 103 D15 -0.00698 0.06151 0.000001000.00000 104 D16 0.06166 0.08360 0.000001000.00000 105 D17 -0.02623 -0.02236 0.000001000.00000 106 D18 0.02369 -0.03703 0.000001000.00000 107 D19 0.08934 -0.03638 0.000001000.00000 108 D20 0.02227 -0.17345 0.000001000.00000 109 D21 -0.02912 0.21315 0.000001000.00000 110 D22 0.02081 0.19849 0.000001000.00000 111 D23 0.08645 0.19913 0.000001000.00000 112 D24 0.01939 0.06206 0.000001000.00000 113 D25 -0.03691 0.03043 0.000001000.00000 114 D26 -0.01372 0.00528 0.000001000.00000 115 D27 -0.02955 -0.19849 0.000001000.00000 116 D28 -0.00637 -0.22364 0.000001000.00000 117 D29 -0.03127 0.01834 0.000001000.00000 118 D30 -0.02806 0.04284 0.000001000.00000 119 D31 -0.02638 0.03575 0.000001000.00000 120 D32 0.01538 0.01877 0.000001000.00000 121 D33 0.01859 0.04328 0.000001000.00000 122 D34 0.02027 0.03619 0.000001000.00000 123 D35 0.05820 0.04742 0.000001000.00000 124 D36 0.06141 0.07193 0.000001000.00000 125 D37 0.06309 0.06484 0.000001000.00000 126 D38 0.09709 -0.19309 0.000001000.00000 127 D39 0.10030 -0.16859 0.000001000.00000 128 D40 0.10198 -0.17568 0.000001000.00000 129 D41 0.13067 0.15835 0.000001000.00000 130 D42 -0.07598 -0.01347 0.000001000.00000 131 D43 -0.06105 -0.01666 0.000001000.00000 132 D44 0.19251 0.13448 0.000001000.00000 133 D45 -0.01414 -0.03734 0.000001000.00000 134 D46 0.00079 -0.04053 0.000001000.00000 135 D47 0.10548 0.11364 0.000001000.00000 136 D48 -0.10116 -0.05818 0.000001000.00000 137 D49 -0.08624 -0.06137 0.000001000.00000 138 D50 -0.05954 -0.10972 0.000001000.00000 139 D51 -0.14988 0.13153 0.000001000.00000 140 D52 0.02439 -0.03287 0.000001000.00000 141 D53 0.00169 -0.00548 0.000001000.00000 142 D54 -0.00544 -0.00115 0.000001000.00000 143 D55 -0.02814 0.02624 0.000001000.00000 144 D56 -0.00931 -0.02603 0.000001000.00000 145 D57 -0.03200 0.00137 0.000001000.00000 146 D58 -0.03077 -0.01595 0.000001000.00000 147 D59 -0.05347 0.01144 0.000001000.00000 148 D60 0.00248 -0.01756 0.000001000.00000 149 D61 0.00736 -0.02556 0.000001000.00000 150 D62 0.00653 -0.00781 0.000001000.00000 151 D63 -0.01468 0.01233 0.000001000.00000 152 D64 -0.00980 0.00433 0.000001000.00000 153 D65 -0.01063 0.02208 0.000001000.00000 154 D66 -0.13025 0.00835 0.000001000.00000 155 D67 -0.12537 0.00034 0.000001000.00000 156 D68 -0.12620 0.01809 0.000001000.00000 157 D69 -0.12875 0.00231 0.000001000.00000 158 D70 -0.12387 -0.00569 0.000001000.00000 159 D71 -0.12470 0.01206 0.000001000.00000 160 D72 -0.05363 -0.01318 0.000001000.00000 161 D73 0.04010 -0.03530 0.000001000.00000 162 D74 -0.02308 -0.01026 0.000001000.00000 163 D75 -0.09504 -0.01003 0.000001000.00000 164 D76 -0.00131 -0.03215 0.000001000.00000 165 D77 -0.06449 -0.00711 0.000001000.00000 166 D78 0.01346 -0.01126 0.000001000.00000 167 D79 0.10718 -0.03338 0.000001000.00000 168 D80 0.04400 -0.00834 0.000001000.00000 169 D81 0.01531 -0.01920 0.000001000.00000 170 D82 0.00871 -0.01581 0.000001000.00000 171 D83 0.01983 -0.00406 0.000001000.00000 172 D84 0.01084 -0.02909 0.000001000.00000 173 D85 0.00926 -0.02949 0.000001000.00000 174 D86 0.01518 0.01396 0.000001000.00000 175 D87 0.00619 -0.01106 0.000001000.00000 176 D88 0.00460 -0.01147 0.000001000.00000 177 D89 0.00921 0.00659 0.000001000.00000 178 D90 0.00022 -0.01843 0.000001000.00000 179 D91 -0.00137 -0.01884 0.000001000.00000 180 D92 0.08658 -0.00275 0.000001000.00000 181 D93 0.09578 -0.02460 0.000001000.00000 182 D94 0.00735 -0.09876 0.000001000.00000 183 D95 -0.12374 -0.10144 0.000001000.00000 184 D96 0.14654 0.05399 0.000001000.00000 185 D97 0.01544 0.05131 0.000001000.00000 186 D98 -0.13662 -0.09318 0.000001000.00000 187 D99 -0.14626 -0.08980 0.000001000.00000 188 D100 0.09058 -0.03359 0.000001000.00000 189 D101 0.10980 -0.04216 0.000001000.00000 190 D102 -0.00153 -0.08218 0.000001000.00000 191 D103 -0.01115 -0.07078 0.000001000.00000 192 D104 0.01718 -0.08008 0.000001000.00000 193 D105 0.00755 -0.06868 0.000001000.00000 194 D106 -0.07860 -0.02618 0.000001000.00000 195 D107 -0.10516 -0.01536 0.000001000.00000 RFO step: Lambda0=1.658342503D-06 Lambda=-4.46089138D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00815974 RMS(Int)= 0.00005335 Iteration 2 RMS(Cart)= 0.00006188 RMS(Int)= 0.00001147 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001147 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25868 0.00023 0.00000 -0.00021 -0.00021 2.25847 R2 2.26962 0.00023 0.00000 0.00024 0.00024 2.26986 R3 2.76098 0.00006 0.00000 -0.00089 -0.00089 2.76010 R4 2.66506 -0.00034 0.00000 -0.00006 -0.00006 2.66500 R5 2.57114 0.00111 0.00000 0.00410 0.00411 2.57525 R6 2.88174 -0.00003 0.00000 -0.00053 -0.00054 2.88121 R7 2.92470 0.00007 0.00000 -0.00006 -0.00005 2.92465 R8 2.65301 0.00022 0.00000 -0.00042 -0.00042 2.65259 R9 2.03297 0.00011 0.00000 0.00010 0.00010 2.03308 R10 2.03863 -0.00012 0.00000 -0.00032 -0.00031 2.03831 R11 2.91286 -0.00018 0.00000 -0.00134 -0.00134 2.91153 R12 2.86650 0.00023 0.00000 0.00155 0.00154 2.86804 R13 3.73494 0.00000 0.00000 -0.00251 -0.00251 3.73244 R14 2.73645 0.00010 0.00000 0.00098 0.00098 2.73743 R15 2.03760 -0.00022 0.00000 -0.00078 -0.00077 2.03682 R16 2.95029 0.00004 0.00000 -0.00060 -0.00059 2.94970 R17 3.12502 -0.00003 0.00000 -0.00159 -0.00160 3.12343 R18 4.01089 0.00004 0.00000 -0.00088 -0.00089 4.01001 R19 2.02741 0.00004 0.00000 -0.00002 -0.00002 2.02739 R20 4.74547 -0.00016 0.00000 -0.00756 -0.00757 4.73791 R21 4.82899 0.00003 0.00000 -0.00173 -0.00173 4.82726 R22 2.04733 -0.00002 0.00000 -0.00005 -0.00005 2.04728 R23 2.04532 0.00000 0.00000 -0.00008 -0.00008 2.04525 R24 2.95360 -0.00001 0.00000 -0.00024 -0.00023 2.95337 R25 2.04463 0.00000 0.00000 -0.00007 -0.00007 2.04456 R26 2.04668 0.00001 0.00000 0.00013 0.00013 2.04681 R27 3.41927 0.00017 0.00000 -0.00860 -0.00859 3.41068 R28 2.74286 0.00007 0.00000 0.00020 0.00018 2.74304 R29 2.05349 -0.00023 0.00000 -0.00072 -0.00071 2.05278 A1 2.07564 -0.00006 0.00000 0.00048 0.00049 2.07612 A2 2.38091 -0.00018 0.00000 -0.00138 -0.00138 2.37954 A3 1.82560 0.00025 0.00000 0.00092 0.00091 1.82652 A4 2.17004 0.00008 0.00000 -0.00069 -0.00069 2.16935 A5 2.24159 0.00020 0.00000 0.00176 0.00177 2.24336 A6 1.87129 -0.00028 0.00000 -0.00106 -0.00107 1.87022 A7 1.95213 -0.00021 0.00000 -0.00079 -0.00079 1.95134 A8 1.99774 0.00001 0.00000 -0.00028 -0.00030 1.99744 A9 2.11366 -0.00012 0.00000 -0.00072 -0.00071 2.11295 A10 2.11321 0.00010 0.00000 0.00153 0.00153 2.11474 A11 1.94905 -0.00002 0.00000 0.00021 0.00021 1.94926 A12 1.93140 0.00009 0.00000 -0.00320 -0.00322 1.92818 A13 1.67756 -0.00004 0.00000 -0.00042 -0.00040 1.67715 A14 0.67571 -0.00009 0.00000 0.00198 0.00200 0.67770 A15 1.96543 -0.00010 0.00000 -0.00081 -0.00080 1.96463 A16 1.98203 0.00012 0.00000 -0.00048 -0.00048 1.98155 A17 1.93951 -0.00004 0.00000 0.00469 0.00468 1.94418 A18 2.36399 0.00001 0.00000 -0.00044 -0.00045 2.36355 A19 2.00372 -0.00004 0.00000 -0.00036 -0.00036 2.00336 A20 1.89071 -0.00006 0.00000 0.00398 0.00397 1.89468 A21 1.89050 0.00014 0.00000 -0.00057 -0.00056 1.88994 A22 2.38987 0.00005 0.00000 0.00070 0.00069 2.39056 A23 1.97331 0.00010 0.00000 -0.00053 -0.00051 1.97279 A24 1.92502 -0.00011 0.00000 -0.00190 -0.00190 1.92311 A25 1.76401 -0.00003 0.00000 -0.00064 -0.00065 1.76336 A26 1.41455 0.00003 0.00000 0.00061 0.00060 1.41515 A27 2.00140 -0.00009 0.00000 -0.00063 -0.00064 2.00076 A28 2.11060 0.00012 0.00000 0.00079 0.00079 2.11139 A29 2.14603 -0.00003 0.00000 -0.00080 -0.00079 2.14524 A30 1.88351 -0.00008 0.00000 -0.00145 -0.00143 1.88208 A31 1.90447 -0.00004 0.00000 0.00076 0.00078 1.90525 A32 1.93356 0.00017 0.00000 0.00119 0.00111 1.93468 A33 1.87844 0.00004 0.00000 -0.00013 -0.00015 1.87830 A34 1.93277 -0.00004 0.00000 -0.00095 -0.00093 1.93185 A35 1.92955 -0.00006 0.00000 0.00053 0.00055 1.93010 A36 1.92721 -0.00012 0.00000 -0.00106 -0.00113 1.92608 A37 1.89232 0.00007 0.00000 0.00360 0.00362 1.89594 A38 1.91835 0.00000 0.00000 -0.00302 -0.00300 1.91534 A39 1.92338 0.00002 0.00000 0.00095 0.00098 1.92436 A40 1.91910 0.00006 0.00000 -0.00051 -0.00049 1.91861 A41 1.88277 -0.00002 0.00000 0.00010 0.00009 1.88287 A42 2.31051 -0.00019 0.00000 -0.00344 -0.00342 2.30709 A43 1.56436 -0.00001 0.00000 -0.00199 -0.00198 1.56238 A44 1.94994 0.00003 0.00000 -0.00051 -0.00051 1.94944 A45 1.26195 -0.00009 0.00000 0.00104 0.00104 1.26299 A46 1.98022 0.00014 0.00000 0.00291 0.00289 1.98311 A47 3.51430 0.00002 0.00000 -0.00249 -0.00248 3.51182 A48 1.66423 0.00001 0.00000 -0.00424 -0.00424 1.65999 A49 0.82003 0.00005 0.00000 0.00165 0.00165 0.82168 A50 0.99556 0.00006 0.00000 0.00102 0.00101 0.99657 A51 2.11899 -0.00006 0.00000 0.00171 0.00172 2.12071 A52 1.79279 0.00023 0.00000 0.00066 0.00067 1.79346 A53 1.89795 -0.00008 0.00000 -0.00107 -0.00107 1.89687 A54 1.90173 -0.00014 0.00000 -0.00195 -0.00196 1.89977 A55 1.73553 0.00014 0.00000 0.00060 0.00060 1.73613 A56 3.69073 0.00016 0.00000 -0.00041 -0.00041 3.69033 A57 4.12055 0.00005 0.00000 0.00009 0.00009 4.12065 A58 0.87663 -0.00005 0.00000 -0.00047 -0.00047 0.87616 A59 1.12511 -0.00010 0.00000 0.00106 0.00106 1.12617 D1 3.08037 0.00004 0.00000 -0.00078 -0.00078 3.07959 D2 -0.02024 -0.00003 0.00000 -0.00119 -0.00119 -0.02143 D3 -0.42603 -0.00006 0.00000 -0.00470 -0.00470 -0.43073 D4 -1.56626 0.00000 0.00000 -0.00564 -0.00564 -1.57191 D5 3.05269 -0.00002 0.00000 -0.00140 -0.00140 3.05129 D6 2.66352 0.00004 0.00000 -0.00410 -0.00409 2.65943 D7 1.52329 0.00009 0.00000 -0.00504 -0.00504 1.51825 D8 -0.14095 0.00008 0.00000 -0.00080 -0.00079 -0.14174 D9 -3.00283 0.00005 0.00000 0.00308 0.00308 -2.99975 D10 0.16158 -0.00004 0.00000 0.00259 0.00258 0.16416 D11 0.80638 0.00000 0.00000 -0.00249 -0.00249 0.80389 D12 2.93355 -0.00002 0.00000 -0.00342 -0.00342 2.93012 D13 -1.18700 -0.00008 0.00000 -0.00352 -0.00352 -1.19052 D14 -2.35928 0.00009 0.00000 -0.00201 -0.00201 -2.36128 D15 -0.23210 0.00007 0.00000 -0.00295 -0.00294 -0.23505 D16 1.93053 0.00001 0.00000 -0.00304 -0.00304 1.92749 D17 3.06541 -0.00003 0.00000 0.00038 0.00037 3.06578 D18 0.86107 0.00004 0.00000 0.00375 0.00373 0.86480 D19 -1.15179 0.00007 0.00000 -0.00030 -0.00031 -1.15210 D20 -1.55360 0.00009 0.00000 0.00154 0.00154 -1.55207 D21 0.28121 -0.00002 0.00000 -0.00150 -0.00150 0.27971 D22 -1.92313 0.00005 0.00000 0.00187 0.00186 -1.92126 D23 2.34720 0.00008 0.00000 -0.00218 -0.00218 2.34502 D24 1.94539 0.00010 0.00000 -0.00033 -0.00033 1.94506 D25 0.11892 0.00006 0.00000 0.00205 0.00205 0.12097 D26 3.02821 0.00005 0.00000 -0.00095 -0.00095 3.02726 D27 2.90322 0.00000 0.00000 0.00342 0.00341 2.90663 D28 -0.47068 -0.00001 0.00000 0.00041 0.00041 -0.47026 D29 -0.83716 -0.00004 0.00000 -0.01635 -0.01634 -0.85350 D30 -2.94594 -0.00004 0.00000 -0.01915 -0.01915 -2.96508 D31 1.28310 -0.00005 0.00000 -0.01967 -0.01966 1.26343 D32 -3.03234 -0.00001 0.00000 -0.01350 -0.01350 -3.04584 D33 1.14207 0.00000 0.00000 -0.01630 -0.01630 1.12577 D34 -0.91208 -0.00002 0.00000 -0.01682 -0.01682 -0.92890 D35 1.00473 -0.00006 0.00000 -0.01613 -0.01613 0.98860 D36 -1.10404 -0.00005 0.00000 -0.01893 -0.01893 -1.12297 D37 3.12499 -0.00007 0.00000 -0.01944 -0.01945 3.10554 D38 -0.20304 -0.00007 0.00000 -0.01668 -0.01667 -0.21971 D39 -2.31182 -0.00007 0.00000 -0.01948 -0.01947 -2.33129 D40 1.91721 -0.00008 0.00000 -0.01999 -0.01999 1.89722 D41 -1.55006 0.00004 0.00000 -0.00017 -0.00017 -1.55023 D42 -0.28427 0.00005 0.00000 0.00011 0.00010 -0.28417 D43 1.24996 -0.00002 0.00000 -0.00404 -0.00404 1.24592 D44 0.48967 0.00003 0.00000 -0.00032 -0.00031 0.48935 D45 1.75545 0.00004 0.00000 -0.00004 -0.00004 1.75541 D46 -2.99350 -0.00003 0.00000 -0.00419 -0.00419 -2.99768 D47 2.72686 -0.00003 0.00000 0.00219 0.00221 2.72907 D48 -2.29054 -0.00002 0.00000 0.00247 0.00249 -2.28805 D49 -0.75630 -0.00009 0.00000 -0.00168 -0.00166 -0.75796 D50 2.67946 0.00003 0.00000 0.00139 0.00139 2.68085 D51 1.59008 -0.00003 0.00000 0.00467 0.00467 1.59475 D52 3.00445 0.00002 0.00000 -0.00030 -0.00030 3.00415 D53 0.10045 0.00001 0.00000 0.00254 0.00253 0.10298 D54 -1.05475 0.00008 0.00000 0.00204 0.00206 -1.05270 D55 2.32443 0.00007 0.00000 0.00487 0.00489 2.32932 D56 0.84468 0.00009 0.00000 0.00288 0.00288 0.84756 D57 -2.05933 0.00007 0.00000 0.00572 0.00571 -2.05361 D58 0.63063 0.00009 0.00000 0.00773 0.00773 0.63837 D59 -2.27337 0.00008 0.00000 0.01057 0.01056 -2.26281 D60 3.11562 0.00001 0.00000 -0.01626 -0.01627 3.09935 D61 -1.13124 0.00000 0.00000 -0.01681 -0.01681 -1.14805 D62 0.99703 0.00001 0.00000 -0.01488 -0.01489 0.98214 D63 -0.92626 -0.00001 0.00000 -0.01393 -0.01393 -0.94019 D64 1.11007 -0.00002 0.00000 -0.01448 -0.01448 1.09560 D65 -3.04484 -0.00001 0.00000 -0.01255 -0.01255 -3.05740 D66 1.13093 -0.00011 0.00000 -0.01677 -0.01678 1.11415 D67 -3.11593 -0.00012 0.00000 -0.01732 -0.01732 -3.13325 D68 -0.98766 -0.00011 0.00000 -0.01539 -0.01540 -1.00306 D69 0.73109 -0.00005 0.00000 -0.01768 -0.01769 0.71340 D70 2.76742 -0.00006 0.00000 -0.01823 -0.01823 2.74919 D71 -1.38750 -0.00005 0.00000 -0.01630 -0.01631 -1.40381 D72 1.35781 0.00004 0.00000 -0.00684 -0.00684 1.35098 D73 -0.71656 -0.00011 0.00000 -0.00727 -0.00727 -0.72384 D74 -2.85028 0.00002 0.00000 -0.00684 -0.00684 -2.85711 D75 -0.84851 0.00007 0.00000 -0.00468 -0.00469 -0.85320 D76 -2.92289 -0.00009 0.00000 -0.00512 -0.00512 -2.92801 D77 1.22658 0.00004 0.00000 -0.00469 -0.00468 1.22190 D78 -2.94052 0.00001 0.00000 -0.00290 -0.00292 -2.94344 D79 1.26828 -0.00014 0.00000 -0.00333 -0.00335 1.26493 D80 -0.86543 -0.00001 0.00000 -0.00290 -0.00291 -0.86834 D81 0.41072 0.00003 0.00000 -0.00953 -0.00952 0.40119 D82 2.28377 -0.00001 0.00000 -0.00289 -0.00291 2.28086 D83 -0.04853 0.00001 0.00000 0.02091 0.02091 -0.02761 D84 2.04161 0.00003 0.00000 0.02532 0.02532 2.06693 D85 -2.16834 0.00005 0.00000 0.02572 0.02573 -2.14261 D86 -2.13783 0.00003 0.00000 0.02258 0.02258 -2.11524 D87 -0.04769 0.00004 0.00000 0.02699 0.02699 -0.02070 D88 2.02555 0.00007 0.00000 0.02739 0.02740 2.05295 D89 2.06498 0.00004 0.00000 0.02302 0.02301 2.08799 D90 -2.12806 0.00006 0.00000 0.02743 0.02742 -2.10065 D91 -0.05483 0.00008 0.00000 0.02783 0.02783 -0.02700 D92 2.35976 -0.00017 0.00000 -0.00321 -0.00320 2.35656 D93 1.88924 -0.00009 0.00000 -0.00309 -0.00308 1.88616 D94 0.22886 -0.00004 0.00000 0.00241 0.00240 0.23126 D95 2.49736 -0.00004 0.00000 0.00376 0.00376 2.50112 D96 -2.64314 0.00006 0.00000 0.00623 0.00623 -2.63691 D97 -0.37464 0.00005 0.00000 0.00758 0.00759 -0.36705 D98 2.31233 0.00002 0.00000 0.00358 0.00359 2.31592 D99 2.10512 0.00005 0.00000 0.00472 0.00473 2.10985 D100 2.68145 0.00009 0.00000 0.00221 0.00222 2.68367 D101 2.43946 0.00012 0.00000 0.00172 0.00173 2.44119 D102 -1.61288 -0.00003 0.00000 0.00701 0.00700 -1.60587 D103 -1.93635 0.00000 0.00000 0.00620 0.00620 -1.93015 D104 -1.85676 0.00000 0.00000 0.00625 0.00624 -1.85052 D105 -2.18023 0.00003 0.00000 0.00544 0.00544 -2.17479 D106 2.23230 -0.00003 0.00000 0.00181 0.00182 2.23411 D107 1.79870 -0.00004 0.00000 0.00193 0.00194 1.80064 Item Value Threshold Converged? Maximum Force 0.001115 0.000450 NO RMS Force 0.000122 0.000300 YES Maximum Displacement 0.048489 0.001800 NO RMS Displacement 0.008156 0.001200 NO Predicted change in Energy=-2.179452D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.508858 0.980576 -1.443074 2 8 0 0.496926 5.475208 -1.024574 3 6 0 0.922282 4.375385 -0.796023 4 6 0 0.836469 2.049096 -1.019670 5 8 0 0.187017 3.215481 -1.293317 6 6 0 4.060454 3.887613 -1.264912 7 6 0 3.455560 4.386055 0.069592 8 6 0 3.500689 1.758589 -0.306878 9 6 0 4.139502 2.490973 -1.381089 10 1 0 4.670399 4.532307 -1.873030 11 1 0 4.443722 2.029768 -2.300733 12 1 0 3.442517 0.693072 -0.458629 13 1 0 3.484853 5.461765 0.143293 14 6 0 4.190715 2.147126 1.038247 15 1 0 3.676678 1.626619 1.837332 16 1 0 5.215134 1.798157 1.025794 17 6 0 4.139408 3.692806 1.263559 18 1 0 3.581912 3.922113 2.162001 19 1 0 5.142889 4.081462 1.386569 20 6 0 2.062527 3.832621 -0.168272 21 1 0 2.923597 3.846514 -1.754418 22 6 0 1.988451 2.385689 -0.079320 23 1 0 1.769308 1.972643 0.901179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.514089 0.000000 3 C 3.480563 1.201156 0.000000 4 C 1.195129 3.442900 2.338590 0.000000 5 O 2.262920 2.296657 1.460579 1.362764 0.000000 6 C 4.593086 3.908574 3.210281 3.719459 3.931423 7 C 4.750631 3.337210 2.677107 3.675257 3.729764 8 C 3.293523 4.832280 3.706084 2.773182 3.751802 9 C 3.932774 4.722407 3.774098 3.352000 4.019298 10 H 5.487994 4.361974 3.902941 4.646890 4.708589 11 H 4.161674 5.392294 4.490724 3.828024 4.532145 12 H 3.107756 5.644965 4.474913 2.990829 4.202087 13 H 5.608400 3.208083 2.937568 4.473559 4.240915 14 C 4.590627 5.382883 4.360313 3.936444 4.754699 15 H 4.605813 5.754386 4.698613 4.050646 4.950068 16 H 5.377061 6.323464 5.328199 4.839381 5.715684 17 C 5.278536 4.656198 3.880424 4.338701 4.731474 18 H 5.576097 4.699309 4.003623 4.600944 4.895290 19 H 6.252728 5.416744 4.760632 5.335331 5.700208 20 C 3.489007 2.425376 1.410256 2.325739 2.272471 21 H 3.760518 3.012316 2.281115 2.850732 2.845995 22 C 2.454253 3.558550 2.368389 1.524669 2.325404 23 H 2.840502 4.194692 3.061228 2.136749 2.977264 6 7 8 9 10 6 C 0.000000 7 C 1.547657 0.000000 8 C 2.400815 2.654683 0.000000 9 C 1.403692 2.482658 1.448585 0.000000 10 H 1.075858 2.295867 3.393312 2.165850 0.000000 11 H 2.161344 3.485253 2.222230 1.072848 2.548924 12 H 3.352169 3.730591 1.077840 2.137561 4.271762 13 H 2.189135 1.078629 3.730471 3.402633 2.516937 14 C 2.889776 2.547851 1.560915 2.444185 3.794037 15 H 3.857888 3.284552 2.155463 3.364454 4.816357 16 H 3.308542 3.272253 2.171843 2.725815 4.021877 17 C 2.537193 1.540713 2.572048 2.904921 3.290122 18 H 3.460336 2.146947 3.283716 3.861678 4.223579 19 H 2.870470 2.162009 3.310637 3.346098 3.324379 20 C 2.279771 1.517699 2.527673 2.754046 3.193236 21 H 1.238446 1.975121 2.605348 1.858841 1.880345 22 C 2.820391 2.485166 1.652846 2.516487 3.875334 23 H 3.688959 3.059337 2.122004 3.330951 4.760719 11 12 13 14 15 11 H 0.000000 12 H 2.486466 0.000000 13 H 4.321029 4.806718 0.000000 14 C 3.350607 2.216915 3.505140 0.000000 15 H 4.227820 2.489534 4.197012 1.083374 0.000000 16 H 3.422646 2.562596 4.146650 1.082299 1.747818 17 C 3.944931 3.528455 2.193776 1.562858 2.193733 18 H 4.923381 4.160990 2.540695 2.187245 2.320276 19 H 4.277204 4.216302 2.489991 2.183945 2.894687 20 C 3.669844 3.441722 2.184992 2.970819 3.390336 21 H 2.431008 3.448557 2.554477 3.506063 4.289025 22 C 3.330121 2.263435 3.427976 2.481095 2.664555 23 H 4.172289 2.507192 3.961244 2.431551 2.152713 16 17 18 19 20 16 H 0.000000 17 C 2.191670 0.000000 18 H 2.910252 1.081934 0.000000 19 H 2.312760 1.083124 1.750239 0.000000 20 C 3.937483 2.526484 2.783292 3.459492 0.000000 21 H 4.144453 3.257301 3.972082 3.853084 1.804853 22 C 3.460919 2.852805 3.150117 3.869749 1.451556 23 H 3.452491 2.950874 2.945443 4.007963 2.165462 21 22 23 21 H 0.000000 22 C 2.411320 0.000000 23 H 3.449054 1.086282 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.932724 2.296655 0.051623 2 8 0 -2.118508 -2.212800 -0.033859 3 6 0 -1.559770 -1.157266 -0.162056 4 6 0 -1.551491 1.181251 -0.145532 5 8 0 -2.339439 0.073113 -0.054466 6 6 0 1.213214 -0.763261 1.406772 7 6 0 1.106294 -1.354069 -0.019677 8 6 0 1.201837 1.292352 0.166517 9 6 0 1.345892 0.633522 1.448542 10 1 0 1.508173 -1.375745 2.240639 11 1 0 1.323749 1.162587 2.381603 12 1 0 1.170017 2.368732 0.212711 13 1 0 1.081915 -2.432304 -0.003678 14 6 0 2.307465 0.754765 -0.795275 15 1 0 2.162522 1.222335 -1.761748 16 1 0 3.278207 1.059465 -0.426237 17 6 0 2.229716 -0.801358 -0.917582 18 1 0 2.026186 -1.086979 -1.941094 19 1 0 3.176908 -1.241944 -0.631453 20 6 0 -0.232239 -0.722549 -0.355716 21 1 0 -0.017707 -0.629679 1.433933 22 6 0 -0.162485 0.712255 -0.564244 23 1 0 0.024794 1.043937 -1.581556 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2828454 0.8366120 0.6267365 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.2691239615 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.82D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\final project\Dielsalder_react_prod_ENDO_Qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001344 0.000442 -0.001253 Ang= 0.22 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.538797776 A.U. after 13 cycles NFock= 13 Conv=0.27D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000000279 -0.000005103 -0.000004281 2 8 0.000003586 -0.000009766 -0.000001521 3 6 -0.000085349 0.000020874 -0.000041314 4 6 -0.000013829 0.000000730 0.000010230 5 8 0.000015302 0.000032591 0.000006437 6 6 -0.000023393 0.000014187 -0.000026756 7 6 -0.000000675 -0.000028963 0.000012598 8 6 -0.000026008 -0.000006287 -0.000010982 9 6 0.000010973 0.000012977 0.000000369 10 1 0.000020183 0.000005654 0.000010866 11 1 0.000004615 -0.000001926 -0.000000883 12 1 -0.000000752 -0.000013681 0.000001360 13 1 0.000013305 0.000020508 -0.000003955 14 6 0.000008772 -0.000002128 0.000007855 15 1 -0.000002345 -0.000001703 -0.000010144 16 1 0.000001425 -0.000003894 0.000006691 17 6 0.000006816 0.000025167 0.000000133 18 1 0.000004520 0.000000470 0.000000652 19 1 -0.000001202 0.000005900 -0.000002341 20 6 0.000035905 -0.000071240 0.000038555 21 1 0.000017189 0.000000714 0.000005802 22 6 0.000009229 -0.000010575 -0.000007437 23 1 0.000001454 0.000015493 0.000008066 ------------------------------------------------------------------- Cartesian Forces: Max 0.000085349 RMS 0.000019408 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000075883 RMS 0.000007735 Search for a saddle point. Step number 138 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 106 109 110 111 112 114 115 117 118 119 121 122 123 124 125 128 129 130 131 132 134 135 136 137 138 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01370 0.00206 0.00427 0.00686 0.00822 Eigenvalues --- 0.01328 0.01673 0.01770 0.01986 0.02541 Eigenvalues --- 0.02607 0.02852 0.02960 0.03281 0.03727 Eigenvalues --- 0.03989 0.04161 0.04246 0.04380 0.04615 Eigenvalues --- 0.04922 0.05266 0.05493 0.06233 0.06586 Eigenvalues --- 0.06816 0.07781 0.08059 0.08487 0.10151 Eigenvalues --- 0.11295 0.11478 0.12180 0.12660 0.13545 Eigenvalues --- 0.16254 0.17783 0.19125 0.19544 0.21454 Eigenvalues --- 0.23666 0.24002 0.24356 0.26143 0.27147 Eigenvalues --- 0.27873 0.28326 0.28505 0.29645 0.29763 Eigenvalues --- 0.30076 0.30739 0.30767 0.31410 0.35228 Eigenvalues --- 0.35531 0.35711 0.36199 0.36996 0.46068 Eigenvalues --- 0.57748 0.85795 0.875701000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R27 D21 D28 D22 D27 1 0.47010 0.23640 -0.22736 0.21357 -0.20226 D23 D38 D20 D40 D41 1 0.20051 -0.19661 -0.18164 -0.17656 0.16743 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00099 0.00270 0.00001 -0.01370 2 R2 0.00072 0.00718 0.00000 0.00206 3 R3 -0.02413 0.02928 0.00000 0.00427 4 R4 0.01059 -0.03703 0.00001 0.00686 5 R5 -0.01767 -0.01921 -0.00001 0.00822 6 R6 0.00267 0.01074 0.00000 0.01328 7 R7 -0.00860 -0.01489 0.00000 0.01673 8 R8 -0.02315 0.07114 0.00000 0.01770 9 R9 0.00078 0.00746 0.00000 0.01986 10 R10 -0.00804 -0.00219 0.00000 0.02541 11 R11 0.00419 -0.00571 0.00000 0.02607 12 R12 -0.02601 -0.02758 -0.00001 0.02852 13 R13 -0.24327 0.04967 -0.00001 0.02960 14 R14 -0.00815 -0.06005 -0.00001 0.03281 15 R15 0.01150 0.00468 -0.00001 0.03727 16 R16 -0.04098 0.00889 0.00000 0.03989 17 R17 -0.21962 0.09253 -0.00001 0.04161 18 R18 -0.17539 -0.00590 0.00000 0.04246 19 R19 0.00092 0.00429 0.00000 0.04380 20 R20 -0.27701 -0.00470 0.00000 0.04615 21 R21 -0.23282 -0.10085 -0.00001 0.04922 22 R22 0.00161 -0.00012 -0.00001 0.05266 23 R23 0.00167 -0.00124 -0.00001 0.05493 24 R24 -0.05412 0.01066 0.00000 0.06233 25 R25 0.00168 -0.00098 0.00001 0.06586 26 R26 0.00163 -0.00024 0.00000 0.06816 27 R27 -0.05126 0.47010 0.00000 0.07781 28 R28 0.07873 -0.03026 -0.00001 0.08059 29 R29 -0.04124 0.00436 0.00000 0.08487 30 A1 -0.01396 -0.01335 -0.00001 0.10151 31 A2 -0.01262 0.00700 -0.00001 0.11295 32 A3 0.02595 0.00767 -0.00001 0.11478 33 A4 -0.01307 0.01750 0.00000 0.12180 34 A5 -0.00601 -0.01243 -0.00001 0.12660 35 A6 0.01869 -0.00436 -0.00001 0.13545 36 A7 -0.00040 -0.00576 -0.00001 0.16254 37 A8 -0.02116 -0.02555 0.00001 0.17783 38 A9 0.02100 -0.01029 0.00002 0.19125 39 A10 0.00120 -0.04474 0.00001 0.19544 40 A11 -0.01992 -0.01990 -0.00001 0.21454 41 A12 -0.00037 0.03191 0.00001 0.23666 42 A13 0.12272 0.00774 0.00000 0.24002 43 A14 0.10248 -0.13114 0.00003 0.24356 44 A15 -0.02635 0.01021 0.00002 0.26143 45 A16 0.05322 -0.02941 0.00005 0.27147 46 A17 -0.11092 -0.00001 -0.00001 0.27873 47 A18 0.04815 0.04703 0.00000 0.28326 48 A19 -0.01800 0.00687 0.00001 0.28505 49 A20 0.04736 0.00936 0.00000 0.29645 50 A21 0.13496 -0.02132 0.00001 0.29763 51 A22 0.14694 -0.01183 0.00001 0.30076 52 A23 -0.04150 0.00750 0.00000 0.30739 53 A24 -0.04434 0.00735 -0.00003 0.30767 54 A25 -0.07698 -0.01357 0.00002 0.31410 55 A26 -0.09511 -0.01218 0.00000 0.35228 56 A27 -0.01822 0.01071 0.00005 0.35531 57 A28 0.00850 -0.01555 0.00000 0.35711 58 A29 0.01453 -0.00079 0.00001 0.36199 59 A30 0.02039 -0.00819 0.00003 0.36996 60 A31 0.00179 -0.00572 0.00001 0.46068 61 A32 -0.03633 0.00272 -0.00001 0.57748 62 A33 -0.00612 0.00109 -0.00001 0.85795 63 A34 0.00412 -0.00617 0.00000 0.87570 64 A35 0.01710 0.01560 0.000001000.00000 65 A36 0.01140 -0.00446 0.000001000.00000 66 A37 -0.01193 -0.01685 0.000001000.00000 67 A38 0.00490 0.02456 0.000001000.00000 68 A39 -0.00234 -0.01414 0.000001000.00000 69 A40 -0.00436 0.00554 0.000001000.00000 70 A41 0.00207 0.00552 0.000001000.00000 71 A42 0.02482 -0.05618 0.000001000.00000 72 A43 -0.07320 -0.07637 0.000001000.00000 73 A44 -0.03256 0.00974 0.000001000.00000 74 A45 -0.07830 -0.10286 0.000001000.00000 75 A46 -0.03958 0.00044 0.000001000.00000 76 A47 -0.10576 -0.06663 0.000001000.00000 77 A48 0.00499 0.02656 0.000001000.00000 78 A49 0.03356 -0.05981 0.000001000.00000 79 A50 0.06488 -0.02437 0.000001000.00000 80 A51 -0.10055 -0.02290 0.000001000.00000 81 A52 -0.01407 0.01896 0.000001000.00000 82 A53 0.04927 0.04079 0.000001000.00000 83 A54 -0.00107 0.01011 0.000001000.00000 84 A55 0.02573 -0.05615 0.000001000.00000 85 A56 0.03521 0.05975 0.000001000.00000 86 A57 -0.06858 -0.04133 0.000001000.00000 87 A58 -0.03705 0.04857 0.000001000.00000 88 A59 -0.00009 0.04904 0.000001000.00000 89 D1 -0.00264 -0.00612 0.000001000.00000 90 D2 0.01010 -0.03283 0.000001000.00000 91 D3 -0.18488 -0.11706 0.000001000.00000 92 D4 0.00969 0.08104 0.000001000.00000 93 D5 0.00470 0.05449 0.000001000.00000 94 D6 -0.20076 -0.08394 0.000001000.00000 95 D7 -0.00619 0.11416 0.000001000.00000 96 D8 -0.01117 0.08760 0.000001000.00000 97 D9 -0.01605 -0.00254 0.000001000.00000 98 D10 0.00131 -0.03364 0.000001000.00000 99 D11 0.09021 0.03175 0.000001000.00000 100 D12 0.01161 0.04682 0.000001000.00000 101 D13 0.08019 0.08815 0.000001000.00000 102 D14 0.07178 0.06511 0.000001000.00000 103 D15 -0.00682 0.08019 0.000001000.00000 104 D16 0.06176 0.12151 0.000001000.00000 105 D17 -0.02649 -0.01025 0.000001000.00000 106 D18 0.02337 -0.03308 0.000001000.00000 107 D19 0.08932 -0.04614 0.000001000.00000 108 D20 0.02212 -0.18164 0.000001000.00000 109 D21 -0.02926 0.23640 0.000001000.00000 110 D22 0.02060 0.21357 0.000001000.00000 111 D23 0.08655 0.20051 0.000001000.00000 112 D24 0.01935 0.06501 0.000001000.00000 113 D25 -0.03684 0.03694 0.000001000.00000 114 D26 -0.01349 0.01184 0.000001000.00000 115 D27 -0.02964 -0.20226 0.000001000.00000 116 D28 -0.00628 -0.22736 0.000001000.00000 117 D29 -0.03120 0.01137 0.000001000.00000 118 D30 -0.02775 0.04224 0.000001000.00000 119 D31 -0.02608 0.03141 0.000001000.00000 120 D32 0.01536 0.00509 0.000001000.00000 121 D33 0.01880 0.03596 0.000001000.00000 122 D34 0.02047 0.02513 0.000001000.00000 123 D35 0.05874 0.03682 0.000001000.00000 124 D36 0.06218 0.06769 0.000001000.00000 125 D37 0.06386 0.05686 0.000001000.00000 126 D38 0.09725 -0.19661 0.000001000.00000 127 D39 0.10069 -0.16574 0.000001000.00000 128 D40 0.10236 -0.17656 0.000001000.00000 129 D41 0.13000 0.16743 0.000001000.00000 130 D42 -0.07624 -0.01921 0.000001000.00000 131 D43 -0.06105 -0.00553 0.000001000.00000 132 D44 0.19189 0.13889 0.000001000.00000 133 D45 -0.01435 -0.04775 0.000001000.00000 134 D46 0.00084 -0.03407 0.000001000.00000 135 D47 0.10452 0.12814 0.000001000.00000 136 D48 -0.10171 -0.05850 0.000001000.00000 137 D49 -0.08652 -0.04482 0.000001000.00000 138 D50 -0.05986 -0.11311 0.000001000.00000 139 D51 -0.15022 0.13750 0.000001000.00000 140 D52 0.02445 -0.03571 0.000001000.00000 141 D53 0.00162 -0.00788 0.000001000.00000 142 D54 -0.00572 -0.01238 0.000001000.00000 143 D55 -0.02855 0.01545 0.000001000.00000 144 D56 -0.00933 -0.03365 0.000001000.00000 145 D57 -0.03216 -0.00582 0.000001000.00000 146 D58 -0.03030 -0.02617 0.000001000.00000 147 D59 -0.05312 0.00166 0.000001000.00000 148 D60 0.00294 -0.01500 0.000001000.00000 149 D61 0.00785 -0.02127 0.000001000.00000 150 D62 0.00688 -0.00380 0.000001000.00000 151 D63 -0.01448 0.00749 0.000001000.00000 152 D64 -0.00956 0.00122 0.000001000.00000 153 D65 -0.01053 0.01869 0.000001000.00000 154 D66 -0.12977 0.01154 0.000001000.00000 155 D67 -0.12485 0.00527 0.000001000.00000 156 D68 -0.12582 0.02273 0.000001000.00000 157 D69 -0.12851 0.00031 0.000001000.00000 158 D70 -0.12359 -0.00596 0.000001000.00000 159 D71 -0.12456 0.01150 0.000001000.00000 160 D72 -0.05341 -0.00628 0.000001000.00000 161 D73 0.04016 -0.02476 0.000001000.00000 162 D74 -0.02281 -0.01039 0.000001000.00000 163 D75 -0.09481 -0.00505 0.000001000.00000 164 D76 -0.00125 -0.02354 0.000001000.00000 165 D77 -0.06421 -0.00916 0.000001000.00000 166 D78 0.01341 -0.00962 0.000001000.00000 167 D79 0.10697 -0.02810 0.000001000.00000 168 D80 0.04400 -0.01373 0.000001000.00000 169 D81 0.01476 -0.01745 0.000001000.00000 170 D82 0.00851 -0.01882 0.000001000.00000 171 D83 0.01911 -0.00015 0.000001000.00000 172 D84 0.01006 -0.03304 0.000001000.00000 173 D85 0.00846 -0.03153 0.000001000.00000 174 D86 0.01453 0.01237 0.000001000.00000 175 D87 0.00548 -0.02052 0.000001000.00000 176 D88 0.00388 -0.01901 0.000001000.00000 177 D89 0.00854 0.00495 0.000001000.00000 178 D90 -0.00051 -0.02794 0.000001000.00000 179 D91 -0.00212 -0.02643 0.000001000.00000 180 D92 0.08669 0.00714 0.000001000.00000 181 D93 0.09593 -0.02200 0.000001000.00000 182 D94 0.00718 -0.10372 0.000001000.00000 183 D95 -0.12373 -0.11340 0.000001000.00000 184 D96 0.14612 0.04643 0.000001000.00000 185 D97 0.01521 0.03676 0.000001000.00000 186 D98 -0.13677 -0.10622 0.000001000.00000 187 D99 -0.14632 -0.10546 0.000001000.00000 188 D100 0.09091 -0.02051 0.000001000.00000 189 D101 0.11015 -0.03590 0.000001000.00000 190 D102 -0.00149 -0.07635 0.000001000.00000 191 D103 -0.01104 -0.06531 0.000001000.00000 192 D104 0.01721 -0.08097 0.000001000.00000 193 D105 0.00765 -0.06993 0.000001000.00000 194 D106 -0.07859 -0.03851 0.000001000.00000 195 D107 -0.10502 -0.02643 0.000001000.00000 RFO step: Lambda0=4.437261268D-09 Lambda=-9.60436472D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00020751 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25847 0.00001 0.00000 0.00000 0.00000 2.25846 R2 2.26986 -0.00001 0.00000 -0.00004 -0.00004 2.26982 R3 2.76010 -0.00003 0.00000 -0.00014 -0.00014 2.75996 R4 2.66500 0.00008 0.00000 0.00030 0.00030 2.66529 R5 2.57525 0.00001 0.00000 0.00005 0.00005 2.57530 R6 2.88121 0.00001 0.00000 0.00000 0.00000 2.88121 R7 2.92465 0.00000 0.00000 0.00000 0.00000 2.92465 R8 2.65259 0.00000 0.00000 -0.00003 -0.00003 2.65256 R9 2.03308 0.00001 0.00000 0.00002 0.00002 2.03309 R10 2.03831 0.00002 0.00000 0.00009 0.00009 2.03840 R11 2.91153 -0.00001 0.00000 -0.00003 -0.00003 2.91149 R12 2.86804 0.00002 0.00000 0.00008 0.00008 2.86812 R13 3.73244 -0.00001 0.00000 -0.00010 -0.00010 3.73233 R14 2.73743 0.00002 0.00000 0.00008 0.00008 2.73751 R15 2.03682 0.00001 0.00000 0.00004 0.00004 2.03686 R16 2.94970 0.00001 0.00000 0.00008 0.00008 2.94979 R17 3.12343 0.00000 0.00000 0.00004 0.00004 3.12346 R18 4.01001 0.00000 0.00000 0.00010 0.00010 4.01011 R19 2.02739 0.00000 0.00000 0.00001 0.00001 2.02740 R20 4.73791 0.00000 0.00000 0.00034 0.00034 4.73825 R21 4.82726 0.00000 0.00000 -0.00001 -0.00001 4.82725 R22 2.04728 -0.00001 0.00000 -0.00002 -0.00002 2.04726 R23 2.04525 0.00000 0.00000 0.00001 0.00001 2.04525 R24 2.95337 0.00001 0.00000 0.00007 0.00007 2.95344 R25 2.04456 0.00000 0.00000 -0.00001 -0.00001 2.04455 R26 2.04681 0.00000 0.00000 0.00001 0.00001 2.04681 R27 3.41068 0.00001 0.00000 -0.00030 -0.00030 3.41038 R28 2.74304 -0.00002 0.00000 -0.00006 -0.00006 2.74299 R29 2.05278 0.00000 0.00000 0.00000 0.00000 2.05277 A1 2.07612 0.00000 0.00000 0.00006 0.00006 2.07618 A2 2.37954 0.00001 0.00000 0.00000 0.00000 2.37954 A3 1.82652 -0.00001 0.00000 -0.00007 -0.00007 1.82645 A4 2.16935 0.00000 0.00000 -0.00004 -0.00004 2.16931 A5 2.24336 0.00000 0.00000 0.00003 0.00003 2.24339 A6 1.87022 0.00001 0.00000 0.00002 0.00002 1.87024 A7 1.95134 0.00001 0.00000 0.00006 0.00006 1.95140 A8 1.99744 0.00000 0.00000 -0.00002 -0.00002 1.99742 A9 2.11295 -0.00001 0.00000 -0.00008 -0.00008 2.11288 A10 2.11474 0.00001 0.00000 0.00004 0.00004 2.11479 A11 1.94926 -0.00001 0.00000 -0.00009 -0.00009 1.94917 A12 1.92818 0.00001 0.00000 -0.00009 -0.00009 1.92809 A13 1.67715 0.00000 0.00000 0.00000 0.00000 1.67715 A14 0.67770 0.00000 0.00000 0.00008 0.00008 0.67779 A15 1.96463 -0.00001 0.00000 -0.00007 -0.00007 1.96456 A16 1.98155 0.00001 0.00000 0.00012 0.00012 1.98167 A17 1.94418 0.00000 0.00000 0.00014 0.00014 1.94432 A18 2.36355 0.00000 0.00000 0.00000 0.00000 2.36355 A19 2.00336 0.00000 0.00000 0.00005 0.00005 2.00341 A20 1.89468 -0.00001 0.00000 -0.00001 -0.00001 1.89466 A21 1.88994 0.00000 0.00000 0.00007 0.00007 1.89001 A22 2.39056 0.00000 0.00000 -0.00002 -0.00002 2.39053 A23 1.97279 0.00000 0.00000 -0.00003 -0.00003 1.97277 A24 1.92311 0.00000 0.00000 0.00000 0.00000 1.92311 A25 1.76336 0.00000 0.00000 -0.00009 -0.00009 1.76327 A26 1.41515 0.00000 0.00000 -0.00021 -0.00021 1.41494 A27 2.00076 0.00000 0.00000 0.00002 0.00002 2.00078 A28 2.11139 0.00000 0.00000 0.00002 0.00002 2.11141 A29 2.14524 0.00000 0.00000 -0.00003 -0.00003 2.14521 A30 1.88208 -0.00001 0.00000 -0.00009 -0.00009 1.88198 A31 1.90525 0.00000 0.00000 0.00006 0.00006 1.90531 A32 1.93468 0.00000 0.00000 0.00001 0.00001 1.93468 A33 1.87830 0.00000 0.00000 -0.00001 -0.00001 1.87829 A34 1.93185 0.00000 0.00000 0.00004 0.00004 1.93188 A35 1.93010 0.00000 0.00000 0.00000 0.00000 1.93010 A36 1.92608 0.00000 0.00000 -0.00003 -0.00003 1.92605 A37 1.89594 0.00000 0.00000 0.00014 0.00014 1.89608 A38 1.91534 0.00000 0.00000 -0.00011 -0.00011 1.91523 A39 1.92436 0.00000 0.00000 0.00002 0.00002 1.92438 A40 1.91861 0.00001 0.00000 0.00002 0.00002 1.91863 A41 1.88287 0.00000 0.00000 -0.00003 -0.00003 1.88283 A42 2.30709 0.00000 0.00000 0.00009 0.00009 2.30717 A43 1.56238 0.00001 0.00000 0.00029 0.00029 1.56267 A44 1.94944 -0.00001 0.00000 -0.00001 -0.00001 1.94943 A45 1.26299 -0.00001 0.00000 0.00002 0.00002 1.26301 A46 1.98311 0.00001 0.00000 0.00005 0.00005 1.98315 A47 3.51182 0.00000 0.00000 0.00028 0.00028 3.51211 A48 1.65999 0.00001 0.00000 0.00020 0.00020 1.66019 A49 0.82168 0.00001 0.00000 0.00007 0.00007 0.82175 A50 0.99657 0.00001 0.00000 0.00011 0.00011 0.99668 A51 2.12071 0.00000 0.00000 0.00024 0.00024 2.12095 A52 1.79346 0.00000 0.00000 -0.00001 -0.00001 1.79345 A53 1.89687 0.00000 0.00000 -0.00002 -0.00002 1.89685 A54 1.89977 0.00000 0.00000 -0.00006 -0.00006 1.89971 A55 1.73613 0.00000 0.00000 0.00005 0.00005 1.73617 A56 3.69033 0.00000 0.00000 -0.00003 -0.00003 3.69030 A57 4.12065 0.00000 0.00000 0.00028 0.00028 4.12093 A58 0.87616 0.00000 0.00000 -0.00003 -0.00003 0.87613 A59 1.12617 0.00000 0.00000 -0.00012 -0.00012 1.12605 D1 3.07959 0.00000 0.00000 0.00008 0.00008 3.07966 D2 -0.02143 0.00000 0.00000 0.00011 0.00011 -0.02132 D3 -0.43073 0.00000 0.00000 0.00043 0.00043 -0.43030 D4 -1.57191 0.00001 0.00000 0.00014 0.00014 -1.57177 D5 3.05129 0.00000 0.00000 -0.00006 -0.00006 3.05123 D6 2.65943 0.00000 0.00000 0.00039 0.00039 2.65982 D7 1.51825 0.00001 0.00000 0.00010 0.00010 1.51835 D8 -0.14174 0.00000 0.00000 -0.00010 -0.00010 -0.14184 D9 -2.99975 0.00000 0.00000 -0.00006 -0.00006 -2.99982 D10 0.16416 0.00000 0.00000 -0.00008 -0.00008 0.16409 D11 0.80389 0.00000 0.00000 -0.00008 -0.00008 0.80381 D12 2.93012 0.00000 0.00000 0.00000 0.00000 2.93012 D13 -1.19052 0.00000 0.00000 -0.00028 -0.00028 -1.19080 D14 -2.36128 0.00000 0.00000 -0.00006 -0.00006 -2.36135 D15 -0.23505 0.00000 0.00000 0.00001 0.00001 -0.23503 D16 1.92749 0.00000 0.00000 -0.00027 -0.00027 1.92722 D17 3.06578 0.00000 0.00000 -0.00011 -0.00011 3.06567 D18 0.86480 0.00001 0.00000 0.00013 0.00013 0.86493 D19 -1.15210 0.00000 0.00000 0.00000 0.00000 -1.15210 D20 -1.55207 0.00001 0.00000 0.00006 0.00006 -1.55201 D21 0.27971 0.00000 0.00000 0.00005 0.00005 0.27977 D22 -1.92126 0.00001 0.00000 0.00029 0.00029 -1.92098 D23 2.34502 0.00001 0.00000 0.00016 0.00016 2.34518 D24 1.94506 0.00001 0.00000 0.00022 0.00022 1.94527 D25 0.12097 0.00001 0.00000 0.00008 0.00008 0.12105 D26 3.02726 0.00000 0.00000 0.00014 0.00014 3.02740 D27 2.90663 0.00000 0.00000 -0.00010 -0.00010 2.90653 D28 -0.47026 0.00000 0.00000 -0.00005 -0.00005 -0.47031 D29 -0.85350 -0.00001 0.00000 -0.00040 -0.00040 -0.85390 D30 -2.96508 0.00000 0.00000 -0.00050 -0.00050 -2.96558 D31 1.26343 0.00000 0.00000 -0.00047 -0.00047 1.26296 D32 -3.04584 0.00000 0.00000 -0.00016 -0.00016 -3.04599 D33 1.12577 0.00000 0.00000 -0.00025 -0.00025 1.12552 D34 -0.92890 0.00001 0.00000 -0.00023 -0.00023 -0.92913 D35 0.98860 0.00000 0.00000 -0.00038 -0.00038 0.98822 D36 -1.12297 0.00000 0.00000 -0.00048 -0.00048 -1.12345 D37 3.10554 0.00000 0.00000 -0.00045 -0.00045 3.10509 D38 -0.21971 -0.00001 0.00000 -0.00038 -0.00038 -0.22009 D39 -2.33129 0.00000 0.00000 -0.00048 -0.00048 -2.33177 D40 1.89722 0.00000 0.00000 -0.00045 -0.00045 1.89677 D41 -1.55023 0.00000 0.00000 -0.00041 -0.00041 -1.55064 D42 -0.28417 0.00000 0.00000 -0.00001 -0.00001 -0.28417 D43 1.24592 0.00000 0.00000 0.00008 0.00008 1.24600 D44 0.48935 0.00000 0.00000 -0.00047 -0.00047 0.48888 D45 1.75541 0.00000 0.00000 -0.00007 -0.00007 1.75535 D46 -2.99768 0.00000 0.00000 0.00002 0.00002 -2.99767 D47 2.72907 0.00000 0.00000 -0.00035 -0.00035 2.72873 D48 -2.28805 0.00000 0.00000 0.00006 0.00006 -2.28799 D49 -0.75796 0.00000 0.00000 0.00014 0.00014 -0.75782 D50 2.68085 0.00000 0.00000 0.00004 0.00004 2.68089 D51 1.59475 0.00000 0.00000 0.00012 0.00012 1.59487 D52 3.00415 0.00000 0.00000 -0.00001 -0.00001 3.00415 D53 0.10298 0.00000 0.00000 -0.00007 -0.00007 0.10291 D54 -1.05270 0.00000 0.00000 -0.00002 -0.00002 -1.05271 D55 2.32932 0.00000 0.00000 -0.00008 -0.00008 2.32923 D56 0.84756 0.00000 0.00000 -0.00010 -0.00010 0.84747 D57 -2.05361 0.00000 0.00000 -0.00016 -0.00016 -2.05377 D58 0.63837 0.00000 0.00000 -0.00036 -0.00036 0.63800 D59 -2.26281 0.00000 0.00000 -0.00043 -0.00043 -2.26323 D60 3.09935 0.00000 0.00000 -0.00030 -0.00030 3.09904 D61 -1.14805 0.00000 0.00000 -0.00034 -0.00034 -1.14838 D62 0.98214 0.00000 0.00000 -0.00029 -0.00029 0.98185 D63 -0.94019 0.00000 0.00000 -0.00027 -0.00027 -0.94046 D64 1.09560 0.00000 0.00000 -0.00030 -0.00030 1.09529 D65 -3.05740 0.00000 0.00000 -0.00026 -0.00026 -3.05766 D66 1.11415 0.00000 0.00000 -0.00034 -0.00034 1.11381 D67 -3.13325 0.00000 0.00000 -0.00037 -0.00037 -3.13362 D68 -1.00306 0.00000 0.00000 -0.00033 -0.00033 -1.00339 D69 0.71340 0.00000 0.00000 -0.00021 -0.00021 0.71319 D70 2.74919 0.00000 0.00000 -0.00024 -0.00024 2.74894 D71 -1.40381 0.00000 0.00000 -0.00020 -0.00020 -1.40401 D72 1.35098 0.00000 0.00000 0.00024 0.00024 1.35122 D73 -0.72384 0.00000 0.00000 0.00013 0.00013 -0.72371 D74 -2.85711 0.00000 0.00000 0.00039 0.00039 -2.85673 D75 -0.85320 0.00000 0.00000 0.00013 0.00013 -0.85306 D76 -2.92801 0.00000 0.00000 0.00002 0.00002 -2.92799 D77 1.22190 0.00000 0.00000 0.00028 0.00028 1.22218 D78 -2.94344 0.00000 0.00000 0.00022 0.00022 -2.94322 D79 1.26493 0.00000 0.00000 0.00010 0.00010 1.26503 D80 -0.86834 0.00000 0.00000 0.00036 0.00036 -0.86798 D81 0.40119 0.00001 0.00000 0.00054 0.00054 0.40173 D82 2.28086 0.00000 0.00000 0.00029 0.00029 2.28116 D83 -0.02761 0.00000 0.00000 0.00044 0.00044 -0.02717 D84 2.06693 0.00000 0.00000 0.00060 0.00060 2.06753 D85 -2.14261 0.00000 0.00000 0.00059 0.00059 -2.14202 D86 -2.11524 0.00000 0.00000 0.00053 0.00053 -2.11472 D87 -0.02070 0.00000 0.00000 0.00069 0.00069 -0.02001 D88 2.05295 0.00000 0.00000 0.00068 0.00068 2.05362 D89 2.08799 0.00000 0.00000 0.00052 0.00052 2.08851 D90 -2.10065 0.00000 0.00000 0.00068 0.00068 -2.09997 D91 -0.02700 0.00000 0.00000 0.00067 0.00067 -0.02633 D92 2.35656 0.00000 0.00000 -0.00005 -0.00005 2.35651 D93 1.88616 0.00000 0.00000 -0.00001 -0.00001 1.88614 D94 0.23126 0.00000 0.00000 0.00005 0.00005 0.23132 D95 2.50112 0.00000 0.00000 0.00031 0.00031 2.50143 D96 -2.63691 0.00000 0.00000 -0.00035 -0.00035 -2.63725 D97 -0.36705 0.00000 0.00000 -0.00009 -0.00009 -0.36714 D98 2.31592 0.00000 0.00000 0.00027 0.00027 2.31619 D99 2.10985 0.00000 0.00000 0.00026 0.00026 2.11011 D100 2.68367 0.00000 0.00000 -0.00017 -0.00017 2.68350 D101 2.44119 -0.00001 0.00000 -0.00015 -0.00015 2.44104 D102 -1.60587 0.00000 0.00000 -0.00008 -0.00008 -1.60595 D103 -1.93015 0.00000 0.00000 -0.00003 -0.00003 -1.93018 D104 -1.85052 0.00000 0.00000 -0.00007 -0.00007 -1.85059 D105 -2.17479 0.00000 0.00000 -0.00003 -0.00003 -2.17482 D106 2.23411 0.00001 0.00000 0.00030 0.00030 2.23441 D107 1.80064 0.00000 0.00000 0.00025 0.00025 1.80089 Item Value Threshold Converged? Maximum Force 0.000076 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000977 0.001800 YES RMS Displacement 0.000208 0.001200 YES Predicted change in Energy=-4.580315D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.1951 1.2167 1.2167 -DE/DX = 0.0 ! ! R2 R(2,3) 1.2012 1.2168 1.2168 -DE/DX = 0.0 ! ! R3 R(3,5) 1.4606 1.4162 1.4162 -DE/DX = 0.0 ! ! R4 R(3,20) 1.4103 1.4796 1.4796 -DE/DX = 0.0001 ! ! R5 R(4,5) 1.3628 1.4162 1.4162 -DE/DX = 0.0 ! ! R6 R(4,22) 1.5247 1.4796 1.4796 -DE/DX = 0.0 ! ! R7 R(6,7) 1.5477 1.5175 1.5175 -DE/DX = 0.0 ! ! R8 R(6,9) 1.4037 1.3449 1.3449 -DE/DX = 0.0 ! ! R9 R(6,10) 1.0759 1.0927 1.0927 -DE/DX = 0.0 ! ! R10 R(7,13) 1.0786 1.114 1.114 -DE/DX = 0.0 ! ! R11 R(7,17) 1.5407 1.5527 1.5527 -DE/DX = 0.0 ! ! R12 R(7,20) 1.5177 1.7802 1.4902 -DE/DX = 0.0 ! ! R13 R(7,21) 1.9751 1.6918 1.2482 -DE/DX = 0.0 ! ! R14 R(8,9) 1.4486 1.5176 1.5176 -DE/DX = 0.0 ! ! R15 R(8,12) 1.0778 1.114 1.114 -DE/DX = 0.0 ! ! R16 R(8,14) 1.5609 1.5527 1.5527 -DE/DX = 0.0 ! ! R17 R(8,22) 1.6528 1.8867 1.4902 -DE/DX = 0.0 ! ! R18 R(8,23) 2.122 1.6103 1.2486 -DE/DX = 0.0 ! ! R19 R(9,11) 1.0728 1.0927 1.0927 -DE/DX = 0.0 ! ! R20 R(12,23) 2.5072 1.7686 1.3454 -DE/DX = 0.0 ! ! R21 R(13,21) 2.5545 1.6424 1.3451 -DE/DX = 0.0 ! ! R22 R(14,15) 1.0834 1.1182 1.1182 -DE/DX = 0.0 ! ! R23 R(14,16) 1.0823 1.1186 1.1186 -DE/DX = 0.0 ! ! R24 R(14,17) 1.5629 1.5295 1.5295 -DE/DX = 0.0 ! ! R25 R(17,18) 1.0819 1.1182 1.1182 -DE/DX = 0.0 ! ! R26 R(17,19) 1.0831 1.1185 1.1185 -DE/DX = 0.0 ! ! R27 R(20,21) 1.8049 1.07 1.07 -DE/DX = 0.0 ! ! R28 R(20,22) 1.4516 1.3718 1.3718 -DE/DX = 0.0 ! ! R29 R(22,23) 1.0863 1.07 1.07 -DE/DX = 0.0 ! ! A1 A(2,3,5) 118.953 116.484 116.484 -DE/DX = 0.0 ! ! A2 A(2,3,20) 136.3375 136.3153 136.3153 -DE/DX = 0.0 ! ! A3 A(5,3,20) 104.6516 107.2006 107.2006 -DE/DX = 0.0 ! ! A4 A(1,4,5) 124.2946 116.4855 116.4855 -DE/DX = 0.0 ! ! A5 A(1,4,22) 128.5351 136.3102 136.3102 -DE/DX = 0.0 ! ! A6 A(5,4,22) 107.1559 107.2043 107.2043 -DE/DX = 0.0 ! ! A7 A(3,5,4) 111.8035 108.871 108.871 -DE/DX = 0.0 ! ! A8 A(7,6,9) 114.4451 114.7206 114.7206 -DE/DX = 0.0 ! ! A9 A(7,6,10) 121.0633 118.9894 118.9894 -DE/DX = 0.0 ! ! A10 A(9,6,10) 121.1659 126.2809 126.2809 -DE/DX = 0.0 ! ! A11 A(6,7,13) 111.6844 113.5445 113.5445 -DE/DX = 0.0 ! ! A12 A(6,7,17) 110.4766 105.0085 105.0085 -DE/DX = 0.0 ! ! A13 A(6,7,20) 96.0939 83.0605 105.8681 -DE/DX = 0.0 ! ! A14 A(6,7,21) 38.8296 93.8498 126.141 -DE/DX = 0.0 ! ! A15 A(13,7,17) 112.565 112.232 112.232 -DE/DX = 0.0 ! ! A16 A(13,7,20) 113.5345 103.6908 114.0811 -DE/DX = 0.0 ! ! A17 A(17,7,20) 111.3935 135.2586 105.3065 -DE/DX = 0.0 ! ! A18 A(17,7,21) 135.4212 158.3519 124.1924 -DE/DX = 0.0 ! ! A19 A(9,8,12) 114.7841 113.5454 113.5454 -DE/DX = 0.0 ! ! A20 A(9,8,14) 108.5569 105.004 105.004 -DE/DX = 0.0 ! ! A21 A(9,8,22) 108.2853 79.428 105.878 -DE/DX = 0.0 ! ! A22 A(9,8,23) 136.9688 89.3626 126.1164 -DE/DX = 0.0 ! ! A23 A(12,8,14) 113.0327 112.2309 112.2309 -DE/DX = 0.0 ! ! A24 A(12,8,22) 110.1862 112.943 114.0799 -DE/DX = 0.0 ! ! A25 A(14,8,22) 101.033 127.7331 105.3024 -DE/DX = 0.0 ! ! A26 A(14,8,23) 81.0822 155.3472 124.2215 -DE/DX = 0.0 ! ! A27 A(6,9,8) 114.635 114.7224 114.7224 -DE/DX = 0.0 ! ! A28 A(6,9,11) 120.9736 126.279 126.279 -DE/DX = 0.0 ! ! A29 A(8,9,11) 122.9131 118.9898 118.9898 -DE/DX = 0.0 ! ! A30 A(8,14,15) 107.8351 109.1714 109.1714 -DE/DX = 0.0 ! ! A31 A(8,14,16) 109.1626 108.4159 108.4159 -DE/DX = 0.0 ! ! A32 A(8,14,17) 110.8489 110.4416 110.4416 -DE/DX = 0.0 ! ! A33 A(15,14,16) 107.6184 107.9848 107.9848 -DE/DX = 0.0 ! ! A34 A(15,14,17) 110.6867 110.4178 110.4178 -DE/DX = 0.0 ! ! A35 A(16,14,17) 110.5865 110.3453 110.3453 -DE/DX = 0.0 ! ! A36 A(7,17,14) 110.3563 110.4456 110.4456 -DE/DX = 0.0 ! ! A37 A(7,17,18) 108.6295 109.1692 109.1692 -DE/DX = 0.0 ! ! A38 A(7,17,19) 109.741 108.4127 108.4127 -DE/DX = 0.0 ! ! A39 A(14,17,18) 110.2578 110.4197 110.4197 -DE/DX = 0.0 ! ! A40 A(14,17,19) 109.9282 110.345 110.345 -DE/DX = 0.0 ! ! A41 A(18,17,19) 107.8803 107.9842 107.9842 -DE/DX = 0.0 ! ! A42 A(3,20,7) 132.1864 132.705 136.9982 -DE/DX = 0.0 ! ! A43 A(3,20,21) 89.518 81.5543 81.5543 -DE/DX = 0.0 ! ! A44 A(3,20,22) 111.6946 108.3631 108.3631 -DE/DX = 0.0 ! ! A45 A(7,20,21) 72.364 67.6006 55.4688 -DE/DX = 0.0 ! ! A46 A(7,20,22) 113.6237 105.1106 114.6377 -DE/DX = 0.0 ! ! A47 L(21,20,22,3,-1) 201.2126 189.9174 189.9174 -DE/DX = 0.0 ! ! A48 L(21,20,22,3,-2) 95.1105 178.5432 178.5432 -DE/DX = 0.0 ! ! A49 A(7,21,20) 47.079 76.6154 79.6032 -DE/DX = 0.0 ! ! A50 A(13,21,20) 57.0993 115.3748 130.314 -DE/DX = 0.0 ! ! A51 A(4,22,8) 121.5078 125.9744 137.0047 -DE/DX = 0.0 ! ! A52 A(4,22,20) 102.7575 108.361 108.361 -DE/DX = 0.0 ! ! A53 A(4,22,23) 108.6828 81.5399 81.5399 -DE/DX = 0.0 ! ! A54 A(8,22,20) 108.8487 114.3639 114.6331 -DE/DX = 0.0 ! ! A55 A(8,22,23) 99.4728 58.4696 55.4913 -DE/DX = 0.0 ! ! A56 L(20,22,23,4,-1) 211.4403 189.9009 189.9009 -DE/DX = 0.0 ! ! A57 L(20,22,23,4,-2) 236.0956 178.4975 178.4975 -DE/DX = 0.0 ! ! A58 A(8,23,22) 50.2003 87.033 79.584 -DE/DX = 0.0 ! ! A59 A(12,23,22) 64.5248 124.9116 130.2805 -DE/DX = 0.0 ! ! D1 D(2,3,5,4) 176.4473 -179.8907 -179.8907 -DE/DX = 0.0 ! ! D2 D(20,3,5,4) -1.228 0.0451 0.0451 -DE/DX = 0.0 ! ! D3 D(2,3,20,7) -24.679 47.042 0.3054 -DE/DX = 0.0 ! ! D4 D(2,3,20,21) -90.0636 -1.5608 -1.5608 -DE/DX = 0.0 ! ! D5 D(2,3,20,22) 174.8259 179.896 179.896 -DE/DX = 0.0 ! ! D6 D(5,3,20,7) 152.3741 -132.8748 -179.6113 -DE/DX = 0.0 ! ! D7 D(5,3,20,21) 86.9895 178.5225 178.5225 -DE/DX = 0.0 ! ! D8 D(5,3,20,22) -8.121 -0.0208 -0.0208 -DE/DX = 0.0 ! ! D9 D(1,4,5,3) -171.8732 179.9279 179.9279 -DE/DX = 0.0 ! ! D10 D(22,4,5,3) 9.4059 -0.0514 -0.0514 -DE/DX = 0.0 ! ! D11 D(1,4,22,8) 46.0594 -38.8564 -0.3574 -DE/DX = 0.0 ! ! D12 D(1,4,22,20) 167.8838 -179.9349 -179.9349 -DE/DX = 0.0 ! ! D13 D(1,4,22,23) -68.2118 1.5677 1.5677 -DE/DX = 0.0 ! ! D14 D(5,4,22,8) -135.2915 141.1167 179.6157 -DE/DX = 0.0 ! ! D15 D(5,4,22,20) -13.4672 0.0383 0.0383 -DE/DX = 0.0 ! ! D16 D(5,4,22,23) 110.4372 -178.4592 -178.4592 -DE/DX = 0.0 ! ! D17 D(9,6,7,13) 175.6561 -178.4882 -178.4882 -DE/DX = 0.0 ! ! D18 D(9,6,7,17) 49.5495 58.5475 58.5475 -DE/DX = 0.0 ! ! D19 D(9,6,7,20) -66.0103 -76.5389 -52.5738 -DE/DX = 0.0 ! ! D20 D(9,6,7,21) -88.9269 -110.7213 -97.8382 -DE/DX = 0.0 ! ! D21 D(10,6,7,13) 16.0264 2.5407 2.5407 -DE/DX = 0.0 ! ! D22 D(10,6,7,17) -110.0802 -120.4236 -120.4236 -DE/DX = 0.0 ! ! D23 D(10,6,7,20) 134.36 104.49 128.4551 -DE/DX = 0.0 ! ! D24 D(10,6,7,21) 111.4435 70.3076 83.1907 -DE/DX = 0.0 ! ! D25 D(7,6,9,8) 6.9309 0.0273 0.0273 -DE/DX = 0.0 ! ! D26 D(7,6,9,11) 173.4492 -178.8733 -178.8733 -DE/DX = 0.0 ! ! D27 D(10,6,9,8) 166.5376 178.9108 178.9108 -DE/DX = 0.0 ! ! D28 D(10,6,9,11) -26.9442 0.0102 0.0102 -DE/DX = 0.0 ! ! D29 D(6,7,17,14) -48.9022 -55.8141 -55.8141 -DE/DX = 0.0 ! ! D30 D(6,7,17,18) -169.8867 -177.4021 -177.4021 -DE/DX = 0.0 ! ! D31 D(6,7,17,19) 72.3894 65.195 65.195 -DE/DX = 0.0 ! ! D32 D(13,7,17,14) -174.5135 -179.6193 -179.6193 -DE/DX = 0.0 ! ! D33 D(13,7,17,18) 64.502 58.7927 58.7927 -DE/DX = 0.0 ! ! D34 D(13,7,17,19) -53.2219 -58.6102 -58.6102 -DE/DX = 0.0 ! ! D35 D(20,7,17,14) 56.6429 39.5126 55.7086 -DE/DX = 0.0 ! ! D36 D(20,7,17,18) -64.3416 -82.0754 -65.8794 -DE/DX = 0.0 ! ! D37 D(20,7,17,19) 177.9344 160.5217 176.7177 -DE/DX = 0.0 ! ! D38 D(21,7,17,14) -12.5887 93.9474 101.1635 -DE/DX = 0.0 ! ! D39 D(21,7,17,18) -133.5732 -27.6406 -20.4246 -DE/DX = 0.0 ! ! D40 D(21,7,17,19) 108.7029 -145.0435 -137.8274 -DE/DX = 0.0 ! ! D41 D(6,7,20,3) -88.8216 -159.906 -127.9189 -DE/DX = 0.0 ! ! D42 D(6,7,20,21) -16.2817 -106.5307 -125.678 -DE/DX = 0.0 ! ! D43 D(6,7,20,22) 71.3859 66.2044 52.5086 -DE/DX = 0.0 ! ! D44 D(13,7,20,3) 28.0379 -47.2916 -2.3335 -DE/DX = 0.0 ! ! D45 D(13,7,20,21) 100.5779 6.0838 -0.0926 -DE/DX = 0.0 ! ! D46 D(13,7,20,22) -171.7545 178.8188 178.094 -DE/DX = 0.0 ! ! D47 D(17,7,20,3) 156.3645 95.7471 121.1698 -DE/DX = 0.0 ! ! D48 D(17,7,20,21) -131.0956 149.1225 123.4108 -DE/DX = 0.0 ! ! D49 D(17,7,20,22) -43.428 -38.1424 -58.4026 -DE/DX = 0.0 ! ! D50 D(6,7,21,20) 153.6014 72.5152 75.3612 -DE/DX = 0.0 ! ! D51 D(17,7,21,20) 91.3726 -78.3069 -76.7496 -DE/DX = 0.0 ! ! D52 D(12,8,9,6) 172.1253 178.4559 178.4559 -DE/DX = 0.0 ! ! D53 D(12,8,9,11) 5.9003 -2.5573 -2.5573 -DE/DX = 0.0 ! ! D54 D(14,8,9,6) -60.315 -58.5837 -58.5837 -DE/DX = 0.0 ! ! D55 D(14,8,9,11) 133.4599 120.4031 120.4031 -DE/DX = 0.0 ! ! D56 D(22,8,9,6) 48.5617 67.8933 52.5351 -DE/DX = 0.0 ! ! D57 D(22,8,9,11) -117.6634 -113.1199 -128.4781 -DE/DX = 0.0 ! ! D58 D(23,8,9,6) 36.5758 101.1357 97.8106 -DE/DX = 0.0 ! ! D59 D(23,8,9,11) -129.6492 -79.8775 -83.2027 -DE/DX = 0.0 ! ! D60 D(9,8,14,15) 177.5796 177.3817 177.3817 -DE/DX = 0.0 ! ! D61 D(9,8,14,16) -65.7783 -65.2118 -65.2118 -DE/DX = 0.0 ! ! D62 D(9,8,14,17) 56.2726 55.7972 55.7972 -DE/DX = 0.0 ! ! D63 D(12,8,14,15) -53.8689 -58.8157 -58.8157 -DE/DX = 0.0 ! ! D64 D(12,8,14,16) 62.7731 58.5908 58.5908 -DE/DX = 0.0 ! ! D65 D(12,8,14,17) -175.1759 179.5998 179.5998 -DE/DX = 0.0 ! ! D66 D(22,8,14,15) 63.8362 89.2599 65.8514 -DE/DX = 0.0 ! ! D67 D(22,8,14,16) -179.5218 -153.3336 -176.7421 -DE/DX = 0.0 ! ! D68 D(22,8,14,17) -57.4709 -32.3246 -55.7331 -DE/DX = 0.0 ! ! D69 D(23,8,14,15) 40.8748 53.5758 20.4118 -DE/DX = 0.0 ! ! D70 D(23,8,14,16) 157.5168 170.9824 137.8183 -DE/DX = 0.0 ! ! D71 D(23,8,14,17) -80.4322 -68.0087 -101.1727 -DE/DX = 0.0 ! ! D72 D(9,8,22,4) 77.4052 153.3781 127.9441 -DE/DX = 0.0 ! ! D73 D(9,8,22,20) -41.4728 -67.5086 -52.4972 -DE/DX = 0.0 ! ! D74 D(9,8,22,23) -163.7005 104.5726 125.6331 -DE/DX = 0.0 ! ! D75 D(12,8,22,4) -48.8847 42.138 2.3509 -DE/DX = 0.0 ! ! D76 D(12,8,22,20) -167.7627 -178.7487 -178.0903 -DE/DX = 0.0 ! ! D77 D(12,8,22,23) 70.0096 -6.6675 0.04 -DE/DX = 0.0 ! ! D78 D(14,8,22,4) -168.6467 -105.7524 -121.1474 -DE/DX = 0.0 ! ! D79 D(14,8,22,20) 72.4754 33.3609 58.4114 -DE/DX = 0.0 ! ! D80 D(14,8,22,23) -49.7523 -154.5578 -123.4584 -DE/DX = 0.0 ! ! D81 D(9,8,23,22) 22.9866 -72.0749 -75.4052 -DE/DX = 0.0 ! ! D82 D(14,8,23,22) 130.6839 54.5413 76.7049 -DE/DX = 0.0 ! ! D83 D(8,14,17,7) -1.5821 0.0145 0.0145 -DE/DX = 0.0 ! ! D84 D(8,14,17,18) 118.4264 120.8599 120.8599 -DE/DX = 0.0 ! ! D85 D(8,14,17,19) -122.7623 -119.8374 -119.8374 -DE/DX = 0.0 ! ! D86 D(15,14,17,7) -121.1945 -120.8296 -120.8296 -DE/DX = 0.0 ! ! D87 D(15,14,17,18) -1.1861 0.0158 0.0158 -DE/DX = 0.0 ! ! D88 D(15,14,17,19) 117.6252 119.3184 119.3184 -DE/DX = 0.0 ! ! D89 D(16,14,17,7) 119.6333 119.868 119.868 -DE/DX = 0.0 ! ! D90 D(16,14,17,18) -120.3583 -119.2866 -119.2866 -DE/DX = 0.0 ! ! D91 D(16,14,17,19) -1.547 0.016 0.016 -DE/DX = 0.0 ! ! D92 D(3,20,21,7) 135.0207 143.3995 178.4551 -DE/DX = 0.0 ! ! D93 D(3,20,21,13) 108.0688 138.9664 178.5469 -DE/DX = 0.0 ! ! D94 D(3,20,22,4) 13.2505 -0.0106 -0.0106 -DE/DX = 0.0 ! ! D95 D(3,20,22,8) 143.3035 -146.0833 -179.6936 -DE/DX = 0.0 ! ! D96 D(7,20,22,4) -151.0836 146.0713 179.6821 -DE/DX = 0.0 ! ! D97 D(7,20,22,8) -21.0306 -0.0014 -0.0008 -DE/DX = 0.0 ! ! D98 D(3,20,23,8) 132.6924 -142.2592 -178.7887 -DE/DX = 0.0 ! ! D99 D(3,20,23,12) 120.8857 -140.6894 -179.764 -DE/DX = 0.0 ! ! D100 D(7,21,22,4) 153.7632 142.8711 178.8037 -DE/DX = 0.0 ! ! D101 D(13,21,22,4) 139.8699 141.3583 179.7995 -DE/DX = 0.0 ! ! D102 D(7,21,23,8) -92.0098 0.0118 0.0309 -DE/DX = 0.0 ! ! D103 D(7,21,23,12) -110.5892 -0.7238 -1.6157 -DE/DX = 0.0 ! ! D104 D(13,21,23,8) -106.027 0.7562 1.7028 -DE/DX = 0.0 ! ! D105 D(13,21,23,12) -124.6064 0.0207 0.0561 -DE/DX = 0.0 ! ! D106 D(4,22,23,8) 128.0052 -141.9998 -178.407 -DE/DX = 0.0 ! ! D107 D(4,22,23,12) 103.1693 -137.2891 -178.4466 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.508858 0.980576 -1.443074 2 8 0 0.496926 5.475208 -1.024574 3 6 0 0.922282 4.375385 -0.796023 4 6 0 0.836469 2.049096 -1.019670 5 8 0 0.187017 3.215481 -1.293317 6 6 0 4.060454 3.887613 -1.264912 7 6 0 3.455560 4.386055 0.069592 8 6 0 3.500689 1.758589 -0.306878 9 6 0 4.139502 2.490973 -1.381089 10 1 0 4.670399 4.532307 -1.873030 11 1 0 4.443722 2.029768 -2.300733 12 1 0 3.442517 0.693072 -0.458629 13 1 0 3.484853 5.461765 0.143293 14 6 0 4.190715 2.147126 1.038247 15 1 0 3.676678 1.626619 1.837332 16 1 0 5.215134 1.798157 1.025794 17 6 0 4.139408 3.692806 1.263559 18 1 0 3.581912 3.922113 2.162001 19 1 0 5.142889 4.081462 1.386569 20 6 0 2.062527 3.832621 -0.168272 21 1 0 2.923597 3.846514 -1.754418 22 6 0 1.988451 2.385689 -0.079320 23 1 0 1.769308 1.972643 0.901179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.514089 0.000000 3 C 3.480563 1.201156 0.000000 4 C 1.195129 3.442900 2.338590 0.000000 5 O 2.262920 2.296657 1.460579 1.362764 0.000000 6 C 4.593086 3.908574 3.210281 3.719459 3.931423 7 C 4.750631 3.337210 2.677107 3.675257 3.729764 8 C 3.293523 4.832280 3.706084 2.773182 3.751802 9 C 3.932774 4.722407 3.774098 3.352000 4.019298 10 H 5.487994 4.361974 3.902941 4.646890 4.708589 11 H 4.161674 5.392294 4.490724 3.828024 4.532145 12 H 3.107756 5.644965 4.474913 2.990829 4.202087 13 H 5.608400 3.208083 2.937568 4.473559 4.240915 14 C 4.590627 5.382883 4.360313 3.936444 4.754699 15 H 4.605813 5.754386 4.698613 4.050646 4.950068 16 H 5.377061 6.323464 5.328199 4.839381 5.715684 17 C 5.278536 4.656198 3.880424 4.338701 4.731474 18 H 5.576097 4.699309 4.003623 4.600944 4.895290 19 H 6.252728 5.416744 4.760632 5.335331 5.700208 20 C 3.489007 2.425376 1.410256 2.325739 2.272471 21 H 3.760518 3.012316 2.281115 2.850732 2.845995 22 C 2.454253 3.558550 2.368389 1.524669 2.325404 23 H 2.840502 4.194692 3.061228 2.136749 2.977264 6 7 8 9 10 6 C 0.000000 7 C 1.547657 0.000000 8 C 2.400815 2.654683 0.000000 9 C 1.403692 2.482658 1.448585 0.000000 10 H 1.075858 2.295867 3.393312 2.165850 0.000000 11 H 2.161344 3.485253 2.222230 1.072848 2.548924 12 H 3.352169 3.730591 1.077840 2.137561 4.271762 13 H 2.189135 1.078629 3.730471 3.402633 2.516937 14 C 2.889776 2.547851 1.560915 2.444185 3.794037 15 H 3.857888 3.284552 2.155463 3.364454 4.816357 16 H 3.308542 3.272253 2.171843 2.725815 4.021877 17 C 2.537193 1.540713 2.572048 2.904921 3.290122 18 H 3.460336 2.146947 3.283716 3.861678 4.223579 19 H 2.870470 2.162009 3.310637 3.346098 3.324379 20 C 2.279771 1.517699 2.527673 2.754046 3.193236 21 H 1.238446 1.975121 2.605348 1.858841 1.880345 22 C 2.820391 2.485166 1.652846 2.516487 3.875334 23 H 3.688959 3.059337 2.122004 3.330951 4.760719 11 12 13 14 15 11 H 0.000000 12 H 2.486466 0.000000 13 H 4.321029 4.806718 0.000000 14 C 3.350607 2.216915 3.505140 0.000000 15 H 4.227820 2.489534 4.197012 1.083374 0.000000 16 H 3.422646 2.562596 4.146650 1.082299 1.747818 17 C 3.944931 3.528455 2.193776 1.562858 2.193733 18 H 4.923381 4.160990 2.540695 2.187245 2.320276 19 H 4.277204 4.216302 2.489991 2.183945 2.894687 20 C 3.669844 3.441722 2.184992 2.970819 3.390336 21 H 2.431008 3.448557 2.554477 3.506063 4.289025 22 C 3.330121 2.263435 3.427976 2.481095 2.664555 23 H 4.172289 2.507192 3.961244 2.431551 2.152713 16 17 18 19 20 16 H 0.000000 17 C 2.191670 0.000000 18 H 2.910252 1.081934 0.000000 19 H 2.312760 1.083124 1.750239 0.000000 20 C 3.937483 2.526484 2.783292 3.459492 0.000000 21 H 4.144453 3.257301 3.972082 3.853084 1.804853 22 C 3.460919 2.852805 3.150117 3.869749 1.451556 23 H 3.452491 2.950874 2.945443 4.007963 2.165462 21 22 23 21 H 0.000000 22 C 2.411320 0.000000 23 H 3.449054 1.086282 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.932724 2.296655 0.051623 2 8 0 -2.118508 -2.212800 -0.033859 3 6 0 -1.559770 -1.157266 -0.162056 4 6 0 -1.551491 1.181251 -0.145532 5 8 0 -2.339439 0.073113 -0.054466 6 6 0 1.213214 -0.763261 1.406772 7 6 0 1.106294 -1.354069 -0.019677 8 6 0 1.201837 1.292352 0.166517 9 6 0 1.345892 0.633522 1.448542 10 1 0 1.508173 -1.375745 2.240639 11 1 0 1.323749 1.162587 2.381603 12 1 0 1.170017 2.368732 0.212711 13 1 0 1.081915 -2.432304 -0.003678 14 6 0 2.307465 0.754765 -0.795275 15 1 0 2.162522 1.222335 -1.761748 16 1 0 3.278207 1.059465 -0.426237 17 6 0 2.229716 -0.801358 -0.917582 18 1 0 2.026186 -1.086979 -1.941094 19 1 0 3.176908 -1.241944 -0.631453 20 6 0 -0.232239 -0.722549 -0.355716 21 1 0 -0.017707 -0.629679 1.433933 22 6 0 -0.162485 0.712255 -0.564244 23 1 0 0.024794 1.043937 -1.581556 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2828454 0.8366120 0.6267365 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.49125 -20.45646 -20.41700 -11.33579 -11.31829 Alpha occ. eigenvalues -- -11.28383 -11.24360 -11.23690 -11.22849 -11.22309 Alpha occ. eigenvalues -- -11.21161 -11.19911 -11.17718 -1.47058 -1.40433 Alpha occ. eigenvalues -- -1.35059 -1.23831 -1.09370 -1.08507 -1.06732 Alpha occ. eigenvalues -- -0.92752 -0.89991 -0.88091 -0.81303 -0.78534 Alpha occ. eigenvalues -- -0.75254 -0.72927 -0.69728 -0.67242 -0.64150 Alpha occ. eigenvalues -- -0.63851 -0.62785 -0.60803 -0.60567 -0.59192 Alpha occ. eigenvalues -- -0.57793 -0.55954 -0.55366 -0.52801 -0.50756 Alpha occ. eigenvalues -- -0.50115 -0.48710 -0.47837 -0.43860 -0.43512 Alpha occ. eigenvalues -- -0.40583 -0.27450 Alpha virt. eigenvalues -- 0.01697 0.15881 0.19098 0.22028 0.25474 Alpha virt. eigenvalues -- 0.25984 0.27520 0.29589 0.31108 0.31587 Alpha virt. eigenvalues -- 0.32346 0.32967 0.34109 0.35625 0.36301 Alpha virt. eigenvalues -- 0.36429 0.38957 0.40223 0.41613 0.44136 Alpha virt. eigenvalues -- 0.46704 0.52547 0.54331 0.55041 0.60007 Alpha virt. eigenvalues -- 0.62596 0.70235 0.72147 0.84665 0.89167 Alpha virt. eigenvalues -- 0.89717 0.90710 0.94978 0.95904 0.96448 Alpha virt. eigenvalues -- 0.98101 0.99087 1.00496 1.01476 1.02820 Alpha virt. eigenvalues -- 1.04564 1.07100 1.09087 1.09322 1.11207 Alpha virt. eigenvalues -- 1.14037 1.14629 1.18021 1.22079 1.22521 Alpha virt. eigenvalues -- 1.24003 1.25517 1.27960 1.29740 1.30480 Alpha virt. eigenvalues -- 1.31272 1.32094 1.34137 1.36003 1.37881 Alpha virt. eigenvalues -- 1.38550 1.40386 1.42988 1.51687 1.54997 Alpha virt. eigenvalues -- 1.56053 1.64873 1.72770 1.78161 1.80960 Alpha virt. eigenvalues -- 1.84698 1.86870 1.91684 1.96221 1.98084 Alpha virt. eigenvalues -- 1.98925 2.05207 2.05514 2.14352 2.15428 Alpha virt. eigenvalues -- 2.20706 2.36884 2.43580 2.54786 2.68145 Alpha virt. eigenvalues -- 2.84267 3.15574 3.56645 3.79038 3.93020 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.156572 -0.000001 -0.000013 0.561519 -0.046864 0.000008 2 O -0.000001 8.171444 0.614060 -0.000935 -0.042932 0.000271 3 C -0.000013 0.614060 4.416092 -0.075756 0.181219 0.000773 4 C 0.561519 -0.000935 -0.075756 4.376942 0.221695 0.001236 5 O -0.046864 -0.042932 0.181219 0.221695 8.626972 -0.000089 6 C 0.000008 0.000271 0.000773 0.001236 -0.000089 5.960638 7 C -0.000022 -0.000418 -0.030952 0.005216 0.002138 0.192706 8 C 0.000129 -0.000008 0.003352 -0.014581 0.001198 -0.086545 9 C -0.000240 0.000018 0.000926 0.003596 0.000184 0.254591 10 H 0.000000 -0.000001 0.000057 -0.000004 0.000001 0.391323 11 H 0.000000 0.000000 -0.000013 0.000050 0.000000 -0.038254 12 H 0.001453 0.000000 -0.000055 -0.000367 0.000019 0.002970 13 H 0.000000 0.000700 0.000182 -0.000050 0.000004 -0.038021 14 C -0.000010 0.000000 -0.000022 0.001542 -0.000021 0.009911 15 H 0.000000 0.000000 -0.000010 -0.000032 0.000000 -0.000504 16 H 0.000000 0.000000 0.000002 -0.000025 0.000000 0.000624 17 C 0.000000 0.000006 -0.000199 -0.000259 -0.000018 -0.106128 18 H 0.000000 -0.000001 0.000049 -0.000006 0.000000 0.004469 19 H 0.000000 0.000000 -0.000003 0.000003 0.000000 -0.000137 20 C 0.002549 -0.107966 0.062877 -0.070621 -0.108417 -0.252371 21 H 0.000053 -0.002031 -0.004374 -0.001064 -0.000776 0.209356 22 C -0.086316 0.002464 -0.041962 0.103371 -0.121031 -0.006964 23 H 0.000256 0.000021 0.000675 -0.034287 0.001543 -0.000650 7 8 9 10 11 12 1 O -0.000022 0.000129 -0.000240 0.000000 0.000000 0.001453 2 O -0.000418 -0.000008 0.000018 -0.000001 0.000000 0.000000 3 C -0.030952 0.003352 0.000926 0.000057 -0.000013 -0.000055 4 C 0.005216 -0.014581 0.003596 -0.000004 0.000050 -0.000367 5 O 0.002138 0.001198 0.000184 0.000001 0.000000 0.000019 6 C 0.192706 -0.086545 0.254591 0.391323 -0.038254 0.002970 7 C 5.791905 -0.034196 -0.059977 -0.017709 0.002712 -0.000491 8 C -0.034196 5.826513 0.262493 0.002084 -0.024990 0.403388 9 C -0.059977 0.262493 5.506063 -0.032834 0.395080 -0.036980 10 H -0.017709 0.002084 -0.032834 0.361840 -0.000800 -0.000028 11 H 0.002712 -0.024990 0.395080 -0.000800 0.374424 -0.001827 12 H -0.000491 0.403388 -0.036980 -0.000028 -0.001827 0.401576 13 H 0.414544 -0.000437 0.002575 -0.001739 -0.000015 0.000004 14 C -0.065971 0.259466 -0.126635 -0.000205 0.001255 -0.027082 15 H 0.002688 -0.048295 0.005584 0.000003 -0.000016 -0.001369 16 H 0.002947 -0.043460 -0.001645 0.000012 0.000029 -0.001018 17 C 0.227144 -0.064884 0.010670 0.000648 -0.000175 0.002207 18 H -0.041727 0.003187 -0.000450 -0.000010 0.000002 -0.000030 19 H -0.044036 0.003173 -0.000237 0.000095 -0.000003 -0.000039 20 C 0.126760 -0.093858 -0.059333 0.003393 -0.000748 0.002654 21 H -0.106630 -0.011734 -0.060409 -0.000706 -0.003627 0.000075 22 C -0.065425 0.143818 -0.068308 0.000290 0.001316 -0.021293 23 H -0.001957 -0.057019 0.001975 0.000002 -0.000038 -0.000228 13 14 15 16 17 18 1 O 0.000000 -0.000010 0.000000 0.000000 0.000000 0.000000 2 O 0.000700 0.000000 0.000000 0.000000 0.000006 -0.000001 3 C 0.000182 -0.000022 -0.000010 0.000002 -0.000199 0.000049 4 C -0.000050 0.001542 -0.000032 -0.000025 -0.000259 -0.000006 5 O 0.000004 -0.000021 0.000000 0.000000 -0.000018 0.000000 6 C -0.038021 0.009911 -0.000504 0.000624 -0.106128 0.004469 7 C 0.414544 -0.065971 0.002688 0.002947 0.227144 -0.041727 8 C -0.000437 0.259466 -0.048295 -0.043460 -0.064884 0.003187 9 C 0.002575 -0.126635 0.005584 -0.001645 0.010670 -0.000450 10 H -0.001739 -0.000205 0.000003 0.000012 0.000648 -0.000010 11 H -0.000015 0.001255 -0.000016 0.000029 -0.000175 0.000002 12 H 0.000004 -0.027082 -0.001369 -0.001018 0.002207 -0.000030 13 H 0.405785 0.002203 -0.000029 -0.000033 -0.022067 -0.001353 14 C 0.002203 5.485103 0.387764 0.396197 0.234549 -0.039142 15 H -0.000029 0.387764 0.472539 -0.022016 -0.037337 -0.003957 16 H -0.000033 0.396197 -0.022016 0.470893 -0.037844 0.001712 17 C -0.022067 0.234549 -0.037337 -0.037844 5.452721 0.390723 18 H -0.001353 -0.039142 -0.003957 0.001712 0.390723 0.461125 19 H -0.002407 -0.041229 0.001442 -0.003992 0.392920 -0.021065 20 C -0.033065 0.007317 0.000053 -0.000226 -0.086435 -0.001204 21 H 0.000603 0.000805 0.000019 -0.000018 0.008826 -0.000170 22 C 0.002621 -0.109827 -0.000988 0.003913 -0.000006 0.000819 23 H -0.000019 -0.011459 0.007490 0.000280 0.002629 -0.000434 19 20 21 22 23 1 O 0.000000 0.002549 0.000053 -0.086316 0.000256 2 O 0.000000 -0.107966 -0.002031 0.002464 0.000021 3 C -0.000003 0.062877 -0.004374 -0.041962 0.000675 4 C 0.000003 -0.070621 -0.001064 0.103371 -0.034287 5 O 0.000000 -0.108417 -0.000776 -0.121031 0.001543 6 C -0.000137 -0.252371 0.209356 -0.006964 -0.000650 7 C -0.044036 0.126760 -0.106630 -0.065425 -0.001957 8 C 0.003173 -0.093858 -0.011734 0.143818 -0.057019 9 C -0.000237 -0.059333 -0.060409 -0.068308 0.001975 10 H 0.000095 0.003393 -0.000706 0.000290 0.000002 11 H -0.000003 -0.000748 -0.003627 0.001316 -0.000038 12 H -0.000039 0.002654 0.000075 -0.021293 -0.000228 13 H -0.002407 -0.033065 0.000603 0.002621 -0.000019 14 C -0.041229 0.007317 0.000805 -0.109827 -0.011459 15 H 0.001442 0.000053 0.000019 -0.000988 0.007490 16 H -0.003992 -0.000226 -0.000018 0.003913 0.000280 17 C 0.392920 -0.086435 0.008826 -0.000006 0.002629 18 H -0.021065 -0.001204 -0.000170 0.000819 -0.000434 19 H 0.486493 0.004090 -0.000143 -0.000329 -0.000052 20 C 0.004090 6.652094 0.147610 0.103541 -0.036006 21 H -0.000143 0.147610 0.519791 -0.024084 0.001426 22 C -0.000329 0.103541 -0.024084 6.140271 0.392854 23 H -0.000052 -0.036006 0.001426 0.392854 0.429883 Mulliken charges: 1 1 O -0.589073 2 O -0.634691 3 C 0.873096 4 C 0.922819 5 O -0.714824 6 C -0.499213 7 C -0.299251 8 C -0.428794 9 C 0.003295 10 H 0.294288 11 H 0.295636 12 H 0.276459 13 H 0.270013 14 C -0.364507 15 H 0.236971 16 H 0.233666 17 C -0.367692 18 H 0.247462 19 H 0.225454 20 C -0.262687 21 H 0.327202 22 C -0.348744 23 H 0.303117 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.589073 2 O -0.634691 3 C 0.873096 4 C 0.922819 5 O -0.714824 6 C 0.122277 7 C -0.029237 8 C -0.152335 9 C 0.298931 14 C 0.106130 17 C 0.105224 20 C -0.262687 22 C -0.045628 Electronic spatial extent (au): = 1939.3688 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 9.6479 Y= 1.2167 Z= 1.7630 Tot= 9.8829 Quadrupole moment (field-independent basis, Debye-Ang): XX= -90.5184 YY= -88.4031 ZZ= -67.4131 XY= -1.7024 XZ= 3.0649 YZ= -1.7426 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.4068 YY= -6.2916 ZZ= 14.6984 XY= -1.7024 XZ= 3.0649 YZ= -1.7426 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 34.8655 YYY= 0.7191 ZZZ= 11.4095 XYY= 40.6170 XXY= 5.5532 XXZ= -1.4023 XZZ= -0.5417 YZZ= 3.8317 YYZ= 2.5142 XYZ= 1.5796 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1432.0193 YYYY= -876.0358 ZZZZ= -309.5372 XXXY= -15.6842 XXXZ= 5.2263 YYYX= -7.7060 YYYZ= -4.7110 ZZZX= 14.5007 ZZZY= -1.7181 XXYY= -429.3218 XXZZ= -266.5134 YYZZ= -173.0205 XXYZ= -2.8609 YYXZ= 9.3966 ZZXY= -1.0413 N-N= 8.242691239615D+02 E-N=-3.065798010701D+03 KE= 6.044853296722D+02 1|1| IMPERIAL COLLEGE-CHWS-261|FTS|RHF|3-21G|C10H10O3|JD2613|19-Nov-20 15|0||# opt=(calcfc,qst2) freq hf/3-21g geom=connectivity||Title Card Required||0,1|O,0.5088583566,0.9805760048,-1.4430736801|O,0.4969259447 ,5.4752079389,-1.0245736949|C,0.9222821905,4.3753845642,-0.796023145|C ,0.8364687404,2.0490956246,-1.0196697436|O,0.1870169882,3.2154808827,- 1.2933165599|C,4.0604542394,3.8876134157,-1.2649121354|C,3.4555602925, 4.3860550265,0.0695920305|C,3.5006890149,1.7585893752,-0.306877651|C,4 .1395019037,2.490972529,-1.3810892232|H,4.6703990846,4.532307183,-1.87 30300684|H,4.4437215845,2.0297683629,-2.300732711|H,3.4425174048,0.693 0718622,-0.4586291196|H,3.4848525646,5.4617646971,0.1432930814|C,4.190 7145303,2.1471264056,1.0382465432|H,3.6766777999,1.6266188994,1.837331 838|H,5.2151344393,1.7981572388,1.0257942159|C,4.1394078538,3.69280647 14,1.2635589046|H,3.5819120722,3.9221125936,2.1620011194|H,5.142888849 ,4.0814615429,1.3865692897|C,2.062526898,3.8326214436,-0.1682723187|H, 2.9235970656,3.8465137931,-1.7544181141|C,1.9884507229,2.385688846,-0. 0793200197|H,1.7693078596,1.9726431689,0.9011794019||Version=EM64W-G09 RevD.01|State=1-A|HF=-605.5387978|RMSD=2.729e-009|RMSF=1.941e-005|Dipo le=3.7571246,-0.7064523,0.7093938|Quadrupole=-2.1537626,-4.6446138,6.7 983763,2.2317283,-7.4379516,-1.461939|PG=C01 [X(C10H10O3)]||@ WHEN YOU REACH FOR THE STARS, YOU MAY NOT QUITE GET ONE, BUT YOU WON'T COME UP WITH A HANDFUL OF MUD, EITHER. -- LEO BURNETT (AD AGENCY HEAD) Job cpu time: 0 days 0 hours 10 minutes 8.0 seconds. File lengths (MBytes): RWF= 68 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 19 20:03:18 2015. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,18=20,29=7,30=1,38=1,40=1/1,3; 2/9=110,12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,18=20,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\final project\Dielsalder_react_prod_ENDO_Qst2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. O,0,0.5088583566,0.9805760048,-1.4430736801 O,0,0.4969259447,5.4752079389,-1.0245736949 C,0,0.9222821905,4.3753845642,-0.796023145 C,0,0.8364687404,2.0490956246,-1.0196697436 O,0,0.1870169882,3.2154808827,-1.2933165599 C,0,4.0604542394,3.8876134157,-1.2649121354 C,0,3.4555602925,4.3860550265,0.0695920305 C,0,3.5006890149,1.7585893752,-0.306877651 C,0,4.1395019037,2.490972529,-1.3810892232 H,0,4.6703990846,4.532307183,-1.8730300684 H,0,4.4437215845,2.0297683629,-2.300732711 H,0,3.4425174048,0.6930718622,-0.4586291196 H,0,3.4848525646,5.4617646971,0.1432930814 C,0,4.1907145303,2.1471264056,1.0382465432 H,0,3.6766777999,1.6266188994,1.837331838 H,0,5.2151344393,1.7981572388,1.0257942159 C,0,4.1394078538,3.6928064714,1.2635589046 H,0,3.5819120722,3.9221125936,2.1620011194 H,0,5.142888849,4.0814615429,1.3865692897 C,0,2.062526898,3.8326214436,-0.1682723187 H,0,2.9235970656,3.8465137931,-1.7544181141 C,0,1.9884507229,2.385688846,-0.0793200197 H,0,1.7693078596,1.9726431689,0.9011794019 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.1951 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.2012 calculate D2E/DX2 analytically ! ! R3 R(3,5) 1.4606 calculate D2E/DX2 analytically ! ! R4 R(3,20) 1.4103 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.3628 calculate D2E/DX2 analytically ! ! R6 R(4,22) 1.5247 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.5477 calculate D2E/DX2 analytically ! ! R8 R(6,9) 1.4037 calculate D2E/DX2 analytically ! ! R9 R(6,10) 1.0759 calculate D2E/DX2 analytically ! ! R10 R(7,13) 1.0786 calculate D2E/DX2 analytically ! ! R11 R(7,17) 1.5407 calculate D2E/DX2 analytically ! ! R12 R(7,20) 1.5177 calculate D2E/DX2 analytically ! ! R13 R(7,21) 1.9751 calculate D2E/DX2 analytically ! ! R14 R(8,9) 1.4486 calculate D2E/DX2 analytically ! ! R15 R(8,12) 1.0778 calculate D2E/DX2 analytically ! ! R16 R(8,14) 1.5609 calculate D2E/DX2 analytically ! ! R17 R(8,22) 1.6528 calculate D2E/DX2 analytically ! ! R18 R(8,23) 2.122 calculate D2E/DX2 analytically ! ! R19 R(9,11) 1.0728 calculate D2E/DX2 analytically ! ! R20 R(12,23) 2.5072 calculate D2E/DX2 analytically ! ! R21 R(13,21) 2.5545 calculate D2E/DX2 analytically ! ! R22 R(14,15) 1.0834 calculate D2E/DX2 analytically ! ! R23 R(14,16) 1.0823 calculate D2E/DX2 analytically ! ! R24 R(14,17) 1.5629 calculate D2E/DX2 analytically ! ! R25 R(17,18) 1.0819 calculate D2E/DX2 analytically ! ! R26 R(17,19) 1.0831 calculate D2E/DX2 analytically ! ! R27 R(20,21) 1.8049 calculate D2E/DX2 analytically ! ! R28 R(20,22) 1.4516 calculate D2E/DX2 analytically ! ! R29 R(22,23) 1.0863 calculate D2E/DX2 analytically ! ! A1 A(2,3,5) 118.953 calculate D2E/DX2 analytically ! ! A2 A(2,3,20) 136.3375 calculate D2E/DX2 analytically ! ! A3 A(5,3,20) 104.6516 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 124.2946 calculate D2E/DX2 analytically ! ! A5 A(1,4,22) 128.5351 calculate D2E/DX2 analytically ! ! A6 A(5,4,22) 107.1559 calculate D2E/DX2 analytically ! ! A7 A(3,5,4) 111.8035 calculate D2E/DX2 analytically ! ! A8 A(7,6,9) 114.4451 calculate D2E/DX2 analytically ! ! A9 A(7,6,10) 121.0633 calculate D2E/DX2 analytically ! ! A10 A(9,6,10) 121.1659 calculate D2E/DX2 analytically ! ! A11 A(6,7,13) 111.6844 calculate D2E/DX2 analytically ! ! A12 A(6,7,17) 110.4766 calculate D2E/DX2 analytically ! ! A13 A(6,7,20) 96.0939 calculate D2E/DX2 analytically ! ! A14 A(6,7,21) 38.8296 calculate D2E/DX2 analytically ! ! A15 A(13,7,17) 112.565 calculate D2E/DX2 analytically ! ! A16 A(13,7,20) 113.5345 calculate D2E/DX2 analytically ! ! A17 A(17,7,20) 111.3935 calculate D2E/DX2 analytically ! ! A18 A(17,7,21) 135.4212 calculate D2E/DX2 analytically ! ! A19 A(9,8,12) 114.7841 calculate D2E/DX2 analytically ! ! A20 A(9,8,14) 108.5569 calculate D2E/DX2 analytically ! ! A21 A(9,8,22) 108.2853 calculate D2E/DX2 analytically ! ! A22 A(9,8,23) 136.9688 calculate D2E/DX2 analytically ! ! A23 A(12,8,14) 113.0327 calculate D2E/DX2 analytically ! ! A24 A(12,8,22) 110.1862 calculate D2E/DX2 analytically ! ! A25 A(14,8,22) 101.033 calculate D2E/DX2 analytically ! ! A26 A(14,8,23) 81.0822 calculate D2E/DX2 analytically ! ! A27 A(6,9,8) 114.635 calculate D2E/DX2 analytically ! ! A28 A(6,9,11) 120.9736 calculate D2E/DX2 analytically ! ! A29 A(8,9,11) 122.9131 calculate D2E/DX2 analytically ! ! A30 A(8,14,15) 107.8351 calculate D2E/DX2 analytically ! ! A31 A(8,14,16) 109.1626 calculate D2E/DX2 analytically ! ! A32 A(8,14,17) 110.8489 calculate D2E/DX2 analytically ! ! A33 A(15,14,16) 107.6184 calculate D2E/DX2 analytically ! ! A34 A(15,14,17) 110.6867 calculate D2E/DX2 analytically ! ! A35 A(16,14,17) 110.5865 calculate D2E/DX2 analytically ! ! A36 A(7,17,14) 110.3563 calculate D2E/DX2 analytically ! ! A37 A(7,17,18) 108.6295 calculate D2E/DX2 analytically ! ! A38 A(7,17,19) 109.741 calculate D2E/DX2 analytically ! ! A39 A(14,17,18) 110.2578 calculate D2E/DX2 analytically ! ! A40 A(14,17,19) 109.9282 calculate D2E/DX2 analytically ! ! A41 A(18,17,19) 107.8803 calculate D2E/DX2 analytically ! ! A42 A(3,20,7) 132.1864 calculate D2E/DX2 analytically ! ! A43 A(3,20,21) 89.518 calculate D2E/DX2 analytically ! ! A44 A(3,20,22) 111.6946 calculate D2E/DX2 analytically ! ! A45 A(7,20,21) 72.364 calculate D2E/DX2 analytically ! ! A46 A(7,20,22) 113.6237 calculate D2E/DX2 analytically ! ! A47 L(21,20,22,3,-1) 201.2126 calculate D2E/DX2 analytically ! ! A48 L(21,20,22,3,-2) 95.1105 calculate D2E/DX2 analytically ! ! A49 A(7,21,20) 47.079 calculate D2E/DX2 analytically ! ! A50 A(13,21,20) 57.0993 calculate D2E/DX2 analytically ! ! A51 A(4,22,8) 121.5078 calculate D2E/DX2 analytically ! ! A52 A(4,22,20) 102.7575 calculate D2E/DX2 analytically ! ! A53 A(4,22,23) 108.6828 calculate D2E/DX2 analytically ! ! A54 A(8,22,20) 108.8487 calculate D2E/DX2 analytically ! ! A55 A(8,22,23) 99.4728 calculate D2E/DX2 analytically ! ! A56 L(20,22,23,4,-1) 211.4403 calculate D2E/DX2 analytically ! ! A57 L(20,22,23,4,-2) 236.0956 calculate D2E/DX2 analytically ! ! A58 A(8,23,22) 50.2003 calculate D2E/DX2 analytically ! ! A59 A(12,23,22) 64.5248 calculate D2E/DX2 analytically ! ! D1 D(2,3,5,4) 176.4473 calculate D2E/DX2 analytically ! ! D2 D(20,3,5,4) -1.228 calculate D2E/DX2 analytically ! ! D3 D(2,3,20,7) -24.679 calculate D2E/DX2 analytically ! ! D4 D(2,3,20,21) -90.0636 calculate D2E/DX2 analytically ! ! D5 D(2,3,20,22) 174.8259 calculate D2E/DX2 analytically ! ! D6 D(5,3,20,7) 152.3741 calculate D2E/DX2 analytically ! ! D7 D(5,3,20,21) 86.9895 calculate D2E/DX2 analytically ! ! D8 D(5,3,20,22) -8.121 calculate D2E/DX2 analytically ! ! D9 D(1,4,5,3) -171.8732 calculate D2E/DX2 analytically ! ! D10 D(22,4,5,3) 9.4059 calculate D2E/DX2 analytically ! ! D11 D(1,4,22,8) 46.0594 calculate D2E/DX2 analytically ! ! D12 D(1,4,22,20) 167.8838 calculate D2E/DX2 analytically ! ! D13 D(1,4,22,23) -68.2118 calculate D2E/DX2 analytically ! ! D14 D(5,4,22,8) -135.2915 calculate D2E/DX2 analytically ! ! D15 D(5,4,22,20) -13.4672 calculate D2E/DX2 analytically ! ! D16 D(5,4,22,23) 110.4372 calculate D2E/DX2 analytically ! ! D17 D(9,6,7,13) 175.6561 calculate D2E/DX2 analytically ! ! D18 D(9,6,7,17) 49.5495 calculate D2E/DX2 analytically ! ! D19 D(9,6,7,20) -66.0103 calculate D2E/DX2 analytically ! ! D20 D(9,6,7,21) -88.9269 calculate D2E/DX2 analytically ! ! D21 D(10,6,7,13) 16.0264 calculate D2E/DX2 analytically ! ! D22 D(10,6,7,17) -110.0802 calculate D2E/DX2 analytically ! ! D23 D(10,6,7,20) 134.36 calculate D2E/DX2 analytically ! ! D24 D(10,6,7,21) 111.4435 calculate D2E/DX2 analytically ! ! D25 D(7,6,9,8) 6.9309 calculate D2E/DX2 analytically ! ! D26 D(7,6,9,11) 173.4492 calculate D2E/DX2 analytically ! ! D27 D(10,6,9,8) 166.5376 calculate D2E/DX2 analytically ! ! D28 D(10,6,9,11) -26.9442 calculate D2E/DX2 analytically ! ! D29 D(6,7,17,14) -48.9022 calculate D2E/DX2 analytically ! ! D30 D(6,7,17,18) -169.8867 calculate D2E/DX2 analytically ! ! D31 D(6,7,17,19) 72.3894 calculate D2E/DX2 analytically ! ! D32 D(13,7,17,14) -174.5135 calculate D2E/DX2 analytically ! ! D33 D(13,7,17,18) 64.502 calculate D2E/DX2 analytically ! ! D34 D(13,7,17,19) -53.2219 calculate D2E/DX2 analytically ! ! D35 D(20,7,17,14) 56.6429 calculate D2E/DX2 analytically ! ! D36 D(20,7,17,18) -64.3416 calculate D2E/DX2 analytically ! ! D37 D(20,7,17,19) 177.9344 calculate D2E/DX2 analytically ! ! D38 D(21,7,17,14) -12.5887 calculate D2E/DX2 analytically ! ! D39 D(21,7,17,18) -133.5732 calculate D2E/DX2 analytically ! ! D40 D(21,7,17,19) 108.7029 calculate D2E/DX2 analytically ! ! D41 D(6,7,20,3) -88.8216 calculate D2E/DX2 analytically ! ! D42 D(6,7,20,21) -16.2817 calculate D2E/DX2 analytically ! ! D43 D(6,7,20,22) 71.3859 calculate D2E/DX2 analytically ! ! D44 D(13,7,20,3) 28.0379 calculate D2E/DX2 analytically ! ! D45 D(13,7,20,21) 100.5779 calculate D2E/DX2 analytically ! ! D46 D(13,7,20,22) -171.7545 calculate D2E/DX2 analytically ! ! D47 D(17,7,20,3) 156.3645 calculate D2E/DX2 analytically ! ! D48 D(17,7,20,21) -131.0956 calculate D2E/DX2 analytically ! ! D49 D(17,7,20,22) -43.428 calculate D2E/DX2 analytically ! ! D50 D(6,7,21,20) 153.6014 calculate D2E/DX2 analytically ! ! D51 D(17,7,21,20) 91.3726 calculate D2E/DX2 analytically ! ! D52 D(12,8,9,6) 172.1253 calculate D2E/DX2 analytically ! ! D53 D(12,8,9,11) 5.9003 calculate D2E/DX2 analytically ! ! D54 D(14,8,9,6) -60.315 calculate D2E/DX2 analytically ! ! D55 D(14,8,9,11) 133.4599 calculate D2E/DX2 analytically ! ! D56 D(22,8,9,6) 48.5617 calculate D2E/DX2 analytically ! ! D57 D(22,8,9,11) -117.6634 calculate D2E/DX2 analytically ! ! D58 D(23,8,9,6) 36.5758 calculate D2E/DX2 analytically ! ! D59 D(23,8,9,11) -129.6492 calculate D2E/DX2 analytically ! ! D60 D(9,8,14,15) 177.5796 calculate D2E/DX2 analytically ! ! D61 D(9,8,14,16) -65.7783 calculate D2E/DX2 analytically ! ! D62 D(9,8,14,17) 56.2726 calculate D2E/DX2 analytically ! ! D63 D(12,8,14,15) -53.8689 calculate D2E/DX2 analytically ! ! D64 D(12,8,14,16) 62.7731 calculate D2E/DX2 analytically ! ! D65 D(12,8,14,17) -175.1759 calculate D2E/DX2 analytically ! ! D66 D(22,8,14,15) 63.8362 calculate D2E/DX2 analytically ! ! D67 D(22,8,14,16) -179.5218 calculate D2E/DX2 analytically ! ! D68 D(22,8,14,17) -57.4709 calculate D2E/DX2 analytically ! ! D69 D(23,8,14,15) 40.8748 calculate D2E/DX2 analytically ! ! D70 D(23,8,14,16) 157.5168 calculate D2E/DX2 analytically ! ! D71 D(23,8,14,17) -80.4322 calculate D2E/DX2 analytically ! ! D72 D(9,8,22,4) 77.4052 calculate D2E/DX2 analytically ! ! D73 D(9,8,22,20) -41.4728 calculate D2E/DX2 analytically ! ! D74 D(9,8,22,23) -163.7005 calculate D2E/DX2 analytically ! ! D75 D(12,8,22,4) -48.8847 calculate D2E/DX2 analytically ! ! D76 D(12,8,22,20) -167.7627 calculate D2E/DX2 analytically ! ! D77 D(12,8,22,23) 70.0096 calculate D2E/DX2 analytically ! ! D78 D(14,8,22,4) -168.6467 calculate D2E/DX2 analytically ! ! D79 D(14,8,22,20) 72.4754 calculate D2E/DX2 analytically ! ! D80 D(14,8,22,23) -49.7523 calculate D2E/DX2 analytically ! ! D81 D(9,8,23,22) 22.9866 calculate D2E/DX2 analytically ! ! D82 D(14,8,23,22) 130.6839 calculate D2E/DX2 analytically ! ! D83 D(8,14,17,7) -1.5821 calculate D2E/DX2 analytically ! ! D84 D(8,14,17,18) 118.4264 calculate D2E/DX2 analytically ! ! D85 D(8,14,17,19) -122.7623 calculate D2E/DX2 analytically ! ! D86 D(15,14,17,7) -121.1945 calculate D2E/DX2 analytically ! ! D87 D(15,14,17,18) -1.1861 calculate D2E/DX2 analytically ! ! D88 D(15,14,17,19) 117.6252 calculate D2E/DX2 analytically ! ! D89 D(16,14,17,7) 119.6333 calculate D2E/DX2 analytically ! ! D90 D(16,14,17,18) -120.3583 calculate D2E/DX2 analytically ! ! D91 D(16,14,17,19) -1.547 calculate D2E/DX2 analytically ! ! D92 D(3,20,21,7) 135.0207 calculate D2E/DX2 analytically ! ! D93 D(3,20,21,13) 108.0688 calculate D2E/DX2 analytically ! ! D94 D(3,20,22,4) 13.2505 calculate D2E/DX2 analytically ! ! D95 D(3,20,22,8) 143.3035 calculate D2E/DX2 analytically ! ! D96 D(7,20,22,4) -151.0836 calculate D2E/DX2 analytically ! ! D97 D(7,20,22,8) -21.0306 calculate D2E/DX2 analytically ! ! D98 D(3,20,23,8) 132.6924 calculate D2E/DX2 analytically ! ! D99 D(3,20,23,12) 120.8857 calculate D2E/DX2 analytically ! ! D100 D(7,21,22,4) 153.7632 calculate D2E/DX2 analytically ! ! D101 D(13,21,22,4) 139.8699 calculate D2E/DX2 analytically ! ! D102 D(7,21,23,8) -92.0098 calculate D2E/DX2 analytically ! ! D103 D(7,21,23,12) -110.5892 calculate D2E/DX2 analytically ! ! D104 D(13,21,23,8) -106.027 calculate D2E/DX2 analytically ! ! D105 D(13,21,23,12) -124.6064 calculate D2E/DX2 analytically ! ! D106 D(4,22,23,8) 128.0052 calculate D2E/DX2 analytically ! ! D107 D(4,22,23,12) 103.1693 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.508858 0.980576 -1.443074 2 8 0 0.496926 5.475208 -1.024574 3 6 0 0.922282 4.375385 -0.796023 4 6 0 0.836469 2.049096 -1.019670 5 8 0 0.187017 3.215481 -1.293317 6 6 0 4.060454 3.887613 -1.264912 7 6 0 3.455560 4.386055 0.069592 8 6 0 3.500689 1.758589 -0.306878 9 6 0 4.139502 2.490973 -1.381089 10 1 0 4.670399 4.532307 -1.873030 11 1 0 4.443722 2.029768 -2.300733 12 1 0 3.442517 0.693072 -0.458629 13 1 0 3.484853 5.461765 0.143293 14 6 0 4.190715 2.147126 1.038247 15 1 0 3.676678 1.626619 1.837332 16 1 0 5.215134 1.798157 1.025794 17 6 0 4.139408 3.692806 1.263559 18 1 0 3.581912 3.922113 2.162001 19 1 0 5.142889 4.081462 1.386569 20 6 0 2.062527 3.832621 -0.168272 21 1 0 2.923597 3.846514 -1.754418 22 6 0 1.988451 2.385689 -0.079320 23 1 0 1.769308 1.972643 0.901179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.514089 0.000000 3 C 3.480563 1.201156 0.000000 4 C 1.195129 3.442900 2.338590 0.000000 5 O 2.262920 2.296657 1.460579 1.362764 0.000000 6 C 4.593086 3.908574 3.210281 3.719459 3.931423 7 C 4.750631 3.337210 2.677107 3.675257 3.729764 8 C 3.293523 4.832280 3.706084 2.773182 3.751802 9 C 3.932774 4.722407 3.774098 3.352000 4.019298 10 H 5.487994 4.361974 3.902941 4.646890 4.708589 11 H 4.161674 5.392294 4.490724 3.828024 4.532145 12 H 3.107756 5.644965 4.474913 2.990829 4.202087 13 H 5.608400 3.208083 2.937568 4.473559 4.240915 14 C 4.590627 5.382883 4.360313 3.936444 4.754699 15 H 4.605813 5.754386 4.698613 4.050646 4.950068 16 H 5.377061 6.323464 5.328199 4.839381 5.715684 17 C 5.278536 4.656198 3.880424 4.338701 4.731474 18 H 5.576097 4.699309 4.003623 4.600944 4.895290 19 H 6.252728 5.416744 4.760632 5.335331 5.700208 20 C 3.489007 2.425376 1.410256 2.325739 2.272471 21 H 3.760518 3.012316 2.281115 2.850732 2.845995 22 C 2.454253 3.558550 2.368389 1.524669 2.325404 23 H 2.840502 4.194692 3.061228 2.136749 2.977264 6 7 8 9 10 6 C 0.000000 7 C 1.547657 0.000000 8 C 2.400815 2.654683 0.000000 9 C 1.403692 2.482658 1.448585 0.000000 10 H 1.075858 2.295867 3.393312 2.165850 0.000000 11 H 2.161344 3.485253 2.222230 1.072848 2.548924 12 H 3.352169 3.730591 1.077840 2.137561 4.271762 13 H 2.189135 1.078629 3.730471 3.402633 2.516937 14 C 2.889776 2.547851 1.560915 2.444185 3.794037 15 H 3.857888 3.284552 2.155463 3.364454 4.816357 16 H 3.308542 3.272253 2.171843 2.725815 4.021877 17 C 2.537193 1.540713 2.572048 2.904921 3.290122 18 H 3.460336 2.146947 3.283716 3.861678 4.223579 19 H 2.870470 2.162009 3.310637 3.346098 3.324379 20 C 2.279771 1.517699 2.527673 2.754046 3.193236 21 H 1.238446 1.975121 2.605348 1.858841 1.880345 22 C 2.820391 2.485166 1.652846 2.516487 3.875334 23 H 3.688959 3.059337 2.122004 3.330951 4.760719 11 12 13 14 15 11 H 0.000000 12 H 2.486466 0.000000 13 H 4.321029 4.806718 0.000000 14 C 3.350607 2.216915 3.505140 0.000000 15 H 4.227820 2.489534 4.197012 1.083374 0.000000 16 H 3.422646 2.562596 4.146650 1.082299 1.747818 17 C 3.944931 3.528455 2.193776 1.562858 2.193733 18 H 4.923381 4.160990 2.540695 2.187245 2.320276 19 H 4.277204 4.216302 2.489991 2.183945 2.894687 20 C 3.669844 3.441722 2.184992 2.970819 3.390336 21 H 2.431008 3.448557 2.554477 3.506063 4.289025 22 C 3.330121 2.263435 3.427976 2.481095 2.664555 23 H 4.172289 2.507192 3.961244 2.431551 2.152713 16 17 18 19 20 16 H 0.000000 17 C 2.191670 0.000000 18 H 2.910252 1.081934 0.000000 19 H 2.312760 1.083124 1.750239 0.000000 20 C 3.937483 2.526484 2.783292 3.459492 0.000000 21 H 4.144453 3.257301 3.972082 3.853084 1.804853 22 C 3.460919 2.852805 3.150117 3.869749 1.451556 23 H 3.452491 2.950874 2.945443 4.007963 2.165462 21 22 23 21 H 0.000000 22 C 2.411320 0.000000 23 H 3.449054 1.086282 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.932724 2.296655 0.051623 2 8 0 -2.118508 -2.212800 -0.033859 3 6 0 -1.559770 -1.157266 -0.162056 4 6 0 -1.551491 1.181251 -0.145532 5 8 0 -2.339439 0.073113 -0.054466 6 6 0 1.213214 -0.763261 1.406772 7 6 0 1.106294 -1.354069 -0.019677 8 6 0 1.201837 1.292352 0.166517 9 6 0 1.345892 0.633522 1.448542 10 1 0 1.508173 -1.375745 2.240639 11 1 0 1.323749 1.162587 2.381603 12 1 0 1.170017 2.368732 0.212711 13 1 0 1.081915 -2.432304 -0.003678 14 6 0 2.307465 0.754765 -0.795275 15 1 0 2.162522 1.222335 -1.761748 16 1 0 3.278207 1.059465 -0.426237 17 6 0 2.229716 -0.801358 -0.917582 18 1 0 2.026186 -1.086979 -1.941094 19 1 0 3.176908 -1.241944 -0.631453 20 6 0 -0.232239 -0.722549 -0.355716 21 1 0 -0.017707 -0.629679 1.433933 22 6 0 -0.162485 0.712255 -0.564244 23 1 0 0.024794 1.043937 -1.581556 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2828454 0.8366120 0.6267365 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.2691239615 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.82D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\final project\Dielsalder_react_prod_ENDO_Qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.538797776 A.U. after 1 cycles NFock= 1 Conv=0.81D-09 -V/T= 2.0017 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=45999723. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 1.41D-13 3.33D-08 XBig12= 4.29D+01 4.31D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 1.41D-13 3.33D-08 XBig12= 3.21D+00 2.15D-01. 3 vectors produced by pass 2 Test12= 1.41D-13 3.33D-08 XBig12= 7.48D-01 4.03D-01. 3 vectors produced by pass 3 Test12= 1.41D-13 3.33D-08 XBig12= 5.06D-02 3.83D-02. 3 vectors produced by pass 4 Test12= 1.41D-13 3.33D-08 XBig12= 8.44D-03 2.87D-02. 3 vectors produced by pass 5 Test12= 1.41D-13 3.33D-08 XBig12= 8.68D-04 5.01D-03. 3 vectors produced by pass 6 Test12= 1.41D-13 3.33D-08 XBig12= 8.92D-05 1.87D-03. 3 vectors produced by pass 7 Test12= 1.41D-13 3.33D-08 XBig12= 6.78D-06 5.18D-04. 3 vectors produced by pass 8 Test12= 1.41D-13 3.33D-08 XBig12= 4.28D-07 1.45D-04. 3 vectors produced by pass 9 Test12= 1.41D-13 3.33D-08 XBig12= 4.22D-08 3.28D-05. 3 vectors produced by pass 10 Test12= 1.41D-13 3.33D-08 XBig12= 2.15D-09 8.52D-06. 3 vectors produced by pass 11 Test12= 1.41D-13 3.33D-08 XBig12= 7.79D-11 2.01D-06. 3 vectors produced by pass 12 Test12= 1.41D-13 3.33D-08 XBig12= 3.68D-12 2.83D-07. 2 vectors produced by pass 13 Test12= 1.41D-13 3.33D-08 XBig12= 1.14D-13 7.38D-08. InvSVY: IOpt=1 It= 1 EMax= 1.33D-15 Solved reduced A of dimension 41 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 9453 ScalPx= 2.63D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. Will reuse 3 saved solutions. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 8.00D-02 1.29D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 8.52D-03 1.55D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.98D-04 2.24D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 2.77D-06 3.04D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 2.20D-08 1.44D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 1.49D-10 1.36D-06. 63 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 8.57D-13 1.19D-07. 16 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 3.60D-15 6.85D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 475 with 72 vectors. Isotropic polarizability for W= 0.000000 101.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.49125 -20.45646 -20.41700 -11.33579 -11.31829 Alpha occ. eigenvalues -- -11.28383 -11.24360 -11.23690 -11.22849 -11.22309 Alpha occ. eigenvalues -- -11.21161 -11.19911 -11.17718 -1.47058 -1.40433 Alpha occ. eigenvalues -- -1.35059 -1.23831 -1.09370 -1.08507 -1.06732 Alpha occ. eigenvalues -- -0.92752 -0.89991 -0.88091 -0.81303 -0.78534 Alpha occ. eigenvalues -- -0.75254 -0.72927 -0.69728 -0.67242 -0.64150 Alpha occ. eigenvalues -- -0.63851 -0.62785 -0.60803 -0.60567 -0.59192 Alpha occ. eigenvalues -- -0.57793 -0.55954 -0.55366 -0.52801 -0.50756 Alpha occ. eigenvalues -- -0.50115 -0.48710 -0.47837 -0.43860 -0.43512 Alpha occ. eigenvalues -- -0.40583 -0.27450 Alpha virt. eigenvalues -- 0.01697 0.15881 0.19098 0.22028 0.25474 Alpha virt. eigenvalues -- 0.25984 0.27520 0.29589 0.31108 0.31587 Alpha virt. eigenvalues -- 0.32346 0.32967 0.34109 0.35625 0.36301 Alpha virt. eigenvalues -- 0.36429 0.38957 0.40223 0.41613 0.44136 Alpha virt. eigenvalues -- 0.46704 0.52547 0.54331 0.55041 0.60007 Alpha virt. eigenvalues -- 0.62596 0.70235 0.72147 0.84665 0.89167 Alpha virt. eigenvalues -- 0.89717 0.90710 0.94978 0.95904 0.96448 Alpha virt. eigenvalues -- 0.98101 0.99087 1.00496 1.01476 1.02820 Alpha virt. eigenvalues -- 1.04564 1.07100 1.09087 1.09322 1.11207 Alpha virt. eigenvalues -- 1.14037 1.14629 1.18021 1.22079 1.22521 Alpha virt. eigenvalues -- 1.24003 1.25517 1.27960 1.29740 1.30480 Alpha virt. eigenvalues -- 1.31272 1.32094 1.34137 1.36003 1.37881 Alpha virt. eigenvalues -- 1.38550 1.40386 1.42988 1.51687 1.54997 Alpha virt. eigenvalues -- 1.56053 1.64873 1.72770 1.78161 1.80960 Alpha virt. eigenvalues -- 1.84698 1.86870 1.91684 1.96221 1.98084 Alpha virt. eigenvalues -- 1.98925 2.05207 2.05514 2.14352 2.15428 Alpha virt. eigenvalues -- 2.20706 2.36884 2.43580 2.54786 2.68145 Alpha virt. eigenvalues -- 2.84267 3.15574 3.56645 3.79038 3.93020 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.156572 -0.000001 -0.000013 0.561519 -0.046864 0.000008 2 O -0.000001 8.171444 0.614060 -0.000935 -0.042932 0.000271 3 C -0.000013 0.614060 4.416092 -0.075756 0.181219 0.000773 4 C 0.561519 -0.000935 -0.075756 4.376942 0.221695 0.001236 5 O -0.046864 -0.042932 0.181219 0.221695 8.626972 -0.000089 6 C 0.000008 0.000271 0.000773 0.001236 -0.000089 5.960638 7 C -0.000022 -0.000418 -0.030952 0.005216 0.002138 0.192706 8 C 0.000129 -0.000008 0.003352 -0.014581 0.001198 -0.086545 9 C -0.000240 0.000018 0.000926 0.003596 0.000184 0.254591 10 H 0.000000 -0.000001 0.000057 -0.000004 0.000001 0.391323 11 H 0.000000 0.000000 -0.000013 0.000050 0.000000 -0.038254 12 H 0.001453 0.000000 -0.000055 -0.000367 0.000019 0.002970 13 H 0.000000 0.000700 0.000182 -0.000050 0.000004 -0.038021 14 C -0.000010 0.000000 -0.000022 0.001542 -0.000021 0.009911 15 H 0.000000 0.000000 -0.000010 -0.000032 0.000000 -0.000504 16 H 0.000000 0.000000 0.000002 -0.000025 0.000000 0.000624 17 C 0.000000 0.000006 -0.000199 -0.000259 -0.000018 -0.106128 18 H 0.000000 -0.000001 0.000049 -0.000006 0.000000 0.004469 19 H 0.000000 0.000000 -0.000003 0.000003 0.000000 -0.000137 20 C 0.002549 -0.107966 0.062877 -0.070621 -0.108417 -0.252371 21 H 0.000053 -0.002031 -0.004374 -0.001064 -0.000776 0.209356 22 C -0.086316 0.002464 -0.041962 0.103371 -0.121031 -0.006964 23 H 0.000256 0.000021 0.000675 -0.034287 0.001543 -0.000650 7 8 9 10 11 12 1 O -0.000022 0.000129 -0.000240 0.000000 0.000000 0.001453 2 O -0.000418 -0.000008 0.000018 -0.000001 0.000000 0.000000 3 C -0.030952 0.003352 0.000926 0.000057 -0.000013 -0.000055 4 C 0.005216 -0.014581 0.003596 -0.000004 0.000050 -0.000367 5 O 0.002138 0.001198 0.000184 0.000001 0.000000 0.000019 6 C 0.192706 -0.086545 0.254591 0.391323 -0.038254 0.002970 7 C 5.791905 -0.034196 -0.059977 -0.017709 0.002712 -0.000491 8 C -0.034196 5.826512 0.262493 0.002084 -0.024990 0.403388 9 C -0.059977 0.262493 5.506063 -0.032834 0.395080 -0.036980 10 H -0.017709 0.002084 -0.032834 0.361840 -0.000800 -0.000028 11 H 0.002712 -0.024990 0.395080 -0.000800 0.374424 -0.001827 12 H -0.000491 0.403388 -0.036980 -0.000028 -0.001827 0.401576 13 H 0.414544 -0.000437 0.002575 -0.001739 -0.000015 0.000004 14 C -0.065971 0.259466 -0.126635 -0.000205 0.001255 -0.027082 15 H 0.002688 -0.048295 0.005584 0.000003 -0.000016 -0.001369 16 H 0.002947 -0.043460 -0.001645 0.000012 0.000029 -0.001018 17 C 0.227144 -0.064884 0.010670 0.000648 -0.000175 0.002207 18 H -0.041727 0.003187 -0.000450 -0.000010 0.000002 -0.000030 19 H -0.044036 0.003173 -0.000237 0.000095 -0.000003 -0.000039 20 C 0.126760 -0.093858 -0.059333 0.003393 -0.000748 0.002654 21 H -0.106630 -0.011734 -0.060409 -0.000706 -0.003627 0.000075 22 C -0.065425 0.143818 -0.068308 0.000290 0.001316 -0.021293 23 H -0.001957 -0.057019 0.001975 0.000002 -0.000038 -0.000228 13 14 15 16 17 18 1 O 0.000000 -0.000010 0.000000 0.000000 0.000000 0.000000 2 O 0.000700 0.000000 0.000000 0.000000 0.000006 -0.000001 3 C 0.000182 -0.000022 -0.000010 0.000002 -0.000199 0.000049 4 C -0.000050 0.001542 -0.000032 -0.000025 -0.000259 -0.000006 5 O 0.000004 -0.000021 0.000000 0.000000 -0.000018 0.000000 6 C -0.038021 0.009911 -0.000504 0.000624 -0.106128 0.004469 7 C 0.414544 -0.065971 0.002688 0.002947 0.227144 -0.041727 8 C -0.000437 0.259466 -0.048295 -0.043460 -0.064884 0.003187 9 C 0.002575 -0.126635 0.005584 -0.001645 0.010670 -0.000450 10 H -0.001739 -0.000205 0.000003 0.000012 0.000648 -0.000010 11 H -0.000015 0.001255 -0.000016 0.000029 -0.000175 0.000002 12 H 0.000004 -0.027082 -0.001369 -0.001018 0.002207 -0.000030 13 H 0.405785 0.002203 -0.000029 -0.000033 -0.022067 -0.001353 14 C 0.002203 5.485103 0.387764 0.396197 0.234549 -0.039142 15 H -0.000029 0.387764 0.472539 -0.022016 -0.037337 -0.003957 16 H -0.000033 0.396197 -0.022016 0.470893 -0.037844 0.001712 17 C -0.022067 0.234549 -0.037337 -0.037844 5.452721 0.390723 18 H -0.001353 -0.039142 -0.003957 0.001712 0.390723 0.461125 19 H -0.002407 -0.041229 0.001442 -0.003992 0.392920 -0.021065 20 C -0.033065 0.007317 0.000053 -0.000226 -0.086435 -0.001204 21 H 0.000603 0.000805 0.000019 -0.000018 0.008826 -0.000170 22 C 0.002621 -0.109827 -0.000988 0.003913 -0.000006 0.000819 23 H -0.000019 -0.011459 0.007490 0.000280 0.002629 -0.000434 19 20 21 22 23 1 O 0.000000 0.002549 0.000053 -0.086316 0.000256 2 O 0.000000 -0.107966 -0.002031 0.002464 0.000021 3 C -0.000003 0.062877 -0.004374 -0.041962 0.000675 4 C 0.000003 -0.070621 -0.001064 0.103371 -0.034287 5 O 0.000000 -0.108417 -0.000776 -0.121031 0.001543 6 C -0.000137 -0.252371 0.209356 -0.006964 -0.000650 7 C -0.044036 0.126760 -0.106630 -0.065425 -0.001957 8 C 0.003173 -0.093858 -0.011734 0.143818 -0.057019 9 C -0.000237 -0.059333 -0.060409 -0.068308 0.001975 10 H 0.000095 0.003393 -0.000706 0.000290 0.000002 11 H -0.000003 -0.000748 -0.003627 0.001316 -0.000038 12 H -0.000039 0.002654 0.000075 -0.021293 -0.000228 13 H -0.002407 -0.033065 0.000603 0.002621 -0.000019 14 C -0.041229 0.007317 0.000805 -0.109827 -0.011459 15 H 0.001442 0.000053 0.000019 -0.000988 0.007490 16 H -0.003992 -0.000226 -0.000018 0.003913 0.000280 17 C 0.392920 -0.086435 0.008826 -0.000006 0.002629 18 H -0.021065 -0.001204 -0.000170 0.000819 -0.000434 19 H 0.486493 0.004090 -0.000143 -0.000329 -0.000052 20 C 0.004090 6.652094 0.147610 0.103541 -0.036006 21 H -0.000143 0.147610 0.519791 -0.024084 0.001426 22 C -0.000329 0.103541 -0.024084 6.140271 0.392854 23 H -0.000052 -0.036006 0.001426 0.392854 0.429883 Mulliken charges: 1 1 O -0.589073 2 O -0.634691 3 C 0.873096 4 C 0.922819 5 O -0.714824 6 C -0.499213 7 C -0.299251 8 C -0.428794 9 C 0.003295 10 H 0.294288 11 H 0.295636 12 H 0.276459 13 H 0.270013 14 C -0.364507 15 H 0.236971 16 H 0.233666 17 C -0.367692 18 H 0.247462 19 H 0.225454 20 C -0.262687 21 H 0.327202 22 C -0.348744 23 H 0.303117 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.589073 2 O -0.634691 3 C 0.873096 4 C 0.922819 5 O -0.714824 6 C 0.122277 7 C -0.029237 8 C -0.152335 9 C 0.298931 14 C 0.106130 17 C 0.105224 20 C -0.262687 22 C -0.045628 APT charges: 1 1 O -0.742178 2 O -1.031350 3 C 1.789099 4 C 1.067139 5 O -0.900353 6 C -0.126119 7 C 0.068069 8 C -0.273075 9 C -0.070206 10 H 0.152509 11 H 0.141766 12 H 0.044202 13 H 0.028302 14 C 0.154161 15 H 0.008643 16 H -0.010304 17 C 0.077320 18 H 0.007014 19 H -0.013641 20 C -0.968453 21 H 0.351433 22 C 0.261015 23 H -0.014994 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 O -0.742178 2 O -1.031350 3 C 1.789099 4 C 1.067139 5 O -0.900353 6 C 0.377823 7 C 0.096371 8 C -0.228873 9 C 0.071560 14 C 0.152500 17 C 0.070694 20 C -0.968453 22 C 0.246021 Electronic spatial extent (au): = 1939.3688 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 9.6479 Y= 1.2167 Z= 1.7630 Tot= 9.8829 Quadrupole moment (field-independent basis, Debye-Ang): XX= -90.5184 YY= -88.4031 ZZ= -67.4131 XY= -1.7024 XZ= 3.0649 YZ= -1.7426 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.4068 YY= -6.2916 ZZ= 14.6984 XY= -1.7024 XZ= 3.0649 YZ= -1.7426 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 34.8655 YYY= 0.7191 ZZZ= 11.4095 XYY= 40.6170 XXY= 5.5532 XXZ= -1.4023 XZZ= -0.5417 YZZ= 3.8317 YYZ= 2.5142 XYZ= 1.5796 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1432.0193 YYYY= -876.0358 ZZZZ= -309.5372 XXXY= -15.6842 XXXZ= 5.2263 YYYX= -7.7060 YYYZ= -4.7110 ZZZX= 14.5007 ZZZY= -1.7181 XXYY= -429.3218 XXZZ= -266.5134 YYZZ= -173.0205 XXYZ= -2.8609 YYXZ= 9.3966 ZZXY= -1.0413 N-N= 8.242691239615D+02 E-N=-3.065798010701D+03 KE= 6.044853296895D+02 Exact polarizability: 111.597 17.492 108.197 13.857 8.545 85.128 Approx polarizability: 100.856 21.438 111.741 15.425 9.428 86.608 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies ----1008.3036 -2.0895 -1.9222 -1.5254 -0.0008 -0.0005 Low frequencies --- -0.0003 93.2090 147.0904 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 105.7349053 35.7036244 49.7124669 Diagonal vibrational hyperpolarizability: 507.5543504 2.5899978 -157.4461973 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -1008.3036 93.2090 147.0904 Red. masses -- 1.3505 5.6244 5.6563 Frc consts -- 0.8090 0.0288 0.0721 IR Inten -- 928.7651 3.0516 2.3530 Raman Activ -- 438.9078 2.7531 15.6238 Depolar (P) -- 0.3081 0.6990 0.3721 Depolar (U) -- 0.4711 0.8228 0.5423 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.09 -0.05 0.35 0.19 -0.01 0.15 2 8 0.00 0.00 -0.01 -0.03 -0.02 -0.18 0.03 0.01 0.27 3 6 -0.04 0.00 -0.01 0.00 -0.03 -0.10 0.02 -0.02 0.02 4 6 0.01 0.01 0.00 0.03 -0.02 0.08 0.08 -0.02 -0.03 5 8 0.00 -0.01 0.00 -0.01 -0.01 -0.11 0.05 0.02 0.00 6 6 0.07 0.04 -0.01 -0.03 0.16 0.07 -0.15 -0.02 -0.07 7 6 0.03 -0.01 0.00 -0.01 0.01 0.13 0.00 -0.01 -0.09 8 6 -0.03 -0.02 -0.03 -0.02 0.03 -0.17 -0.14 -0.01 -0.06 9 6 0.00 -0.05 0.02 -0.02 0.17 -0.09 -0.25 -0.03 -0.04 10 1 -0.27 -0.01 0.06 -0.01 0.26 0.14 -0.30 -0.02 -0.03 11 1 0.06 -0.04 0.01 0.01 0.28 -0.15 -0.36 -0.04 -0.03 12 1 0.00 -0.02 0.00 0.00 0.03 -0.27 -0.20 -0.02 -0.03 13 1 0.01 -0.01 0.01 -0.02 0.01 0.25 0.06 -0.01 -0.12 14 6 0.00 0.01 0.00 -0.02 -0.08 -0.11 0.04 0.06 0.11 15 1 0.03 -0.01 -0.01 -0.06 -0.23 -0.17 0.19 0.10 0.10 16 1 -0.01 0.00 0.02 -0.02 0.01 -0.18 -0.03 0.06 0.28 17 6 0.00 0.00 -0.01 0.03 -0.10 0.12 0.08 0.07 0.03 18 1 0.01 0.00 -0.01 0.10 -0.26 0.15 0.18 0.10 0.00 19 1 0.00 0.00 -0.01 0.02 -0.03 0.24 0.06 0.07 0.11 20 6 0.00 0.02 0.12 0.01 -0.02 0.02 0.00 -0.05 -0.21 21 1 -0.43 0.16 -0.81 -0.02 0.13 0.06 -0.19 0.01 -0.28 22 6 0.02 0.03 0.00 -0.01 -0.01 -0.04 0.01 -0.03 -0.19 23 1 -0.06 -0.10 -0.05 -0.11 -0.07 -0.08 -0.01 0.00 -0.18 4 5 6 A A A Frequencies -- 170.8130 195.3252 243.9075 Red. masses -- 4.1062 7.1631 2.1839 Frc consts -- 0.0706 0.1610 0.0765 IR Inten -- 32.3764 3.9763 5.0257 Raman Activ -- 1.6044 1.7251 2.0977 Depolar (P) -- 0.7402 0.7000 0.6364 Depolar (U) -- 0.8507 0.8235 0.7778 Atom AN X Y Z X Y Z X Y Z 1 8 -0.10 0.02 -0.07 -0.24 -0.02 0.14 0.04 0.02 -0.02 2 8 0.08 -0.01 -0.11 0.23 0.01 0.25 -0.09 0.03 0.04 3 6 0.02 0.03 0.00 0.05 0.08 -0.03 -0.03 0.00 0.00 4 6 -0.02 0.02 0.06 -0.10 0.06 -0.02 0.00 0.00 -0.01 5 8 0.04 -0.02 0.30 -0.06 -0.01 -0.31 -0.02 0.02 -0.06 6 6 -0.15 0.00 -0.04 -0.06 -0.06 -0.03 0.05 -0.07 -0.02 7 6 -0.02 0.00 -0.04 -0.08 0.01 -0.04 0.03 -0.01 -0.02 8 6 0.08 -0.01 -0.02 0.13 -0.02 0.04 -0.04 -0.01 0.02 9 6 -0.04 -0.01 -0.02 0.09 -0.08 0.01 0.06 -0.07 -0.01 10 1 -0.32 -0.03 0.00 -0.20 -0.13 -0.03 0.11 -0.08 -0.04 11 1 -0.16 0.00 -0.03 0.14 -0.11 0.03 0.14 -0.09 0.01 12 1 0.13 -0.01 -0.04 0.29 -0.02 0.08 -0.08 -0.02 0.08 13 1 -0.10 0.00 -0.04 -0.25 0.01 -0.08 0.08 -0.02 -0.08 14 6 0.01 -0.06 -0.07 0.03 -0.11 -0.05 -0.10 0.08 -0.09 15 1 -0.11 -0.19 -0.12 -0.06 -0.17 -0.07 -0.37 -0.06 -0.12 16 1 0.02 0.06 -0.20 0.06 -0.09 -0.17 -0.09 0.30 -0.31 17 6 0.13 -0.08 0.12 0.03 -0.12 0.05 0.13 0.05 0.12 18 1 0.39 -0.23 0.11 0.16 -0.19 0.05 0.44 -0.13 0.10 19 1 0.08 0.01 0.41 -0.02 -0.11 0.22 0.12 0.23 0.43 20 6 0.01 0.06 -0.12 0.01 0.15 -0.06 -0.01 -0.03 0.01 21 1 -0.17 0.06 -0.21 -0.08 0.10 -0.12 0.05 -0.07 0.03 22 6 -0.02 0.06 -0.03 0.00 0.16 0.02 -0.01 -0.03 0.03 23 1 -0.03 0.16 0.01 0.02 0.25 0.06 -0.02 -0.03 0.03 7 8 9 A A A Frequencies -- 328.5180 349.1099 436.5606 Red. masses -- 5.9094 3.3124 5.4323 Frc consts -- 0.3758 0.2379 0.6100 IR Inten -- 10.0028 238.1369 29.3120 Raman Activ -- 9.0267 21.6077 9.8742 Depolar (P) -- 0.2063 0.3897 0.4480 Depolar (U) -- 0.3420 0.5609 0.6187 Atom AN X Y Z X Y Z X Y Z 1 8 0.21 0.11 -0.07 0.10 -0.06 0.01 -0.20 -0.04 0.00 2 8 0.31 -0.09 -0.05 -0.02 -0.02 0.02 -0.13 0.18 0.04 3 6 0.12 0.01 -0.03 -0.06 -0.01 0.03 0.13 0.03 -0.05 4 6 0.06 0.04 0.01 0.04 -0.06 -0.03 0.08 0.03 0.07 5 8 0.03 0.04 0.00 -0.03 -0.05 -0.04 0.23 0.01 -0.03 6 6 -0.03 -0.06 0.07 -0.20 0.05 0.02 0.01 -0.02 0.10 7 6 -0.09 -0.03 0.07 0.02 0.04 -0.01 0.14 -0.05 0.07 8 6 -0.18 -0.02 0.03 0.25 0.04 0.12 -0.07 -0.06 0.00 9 6 -0.06 -0.07 0.04 0.00 0.05 0.08 -0.20 -0.01 0.07 10 1 -0.04 -0.04 0.09 -0.42 -0.05 0.03 -0.04 0.04 0.16 11 1 0.13 -0.06 0.04 -0.41 0.03 0.09 -0.36 0.03 0.04 12 1 -0.14 -0.02 0.10 0.16 0.04 0.08 -0.01 -0.05 0.00 13 1 -0.16 -0.03 0.04 0.08 0.04 -0.01 0.16 -0.05 0.11 14 6 -0.27 -0.01 -0.09 -0.02 0.06 -0.13 -0.13 -0.04 -0.10 15 1 -0.50 -0.07 -0.08 -0.28 0.04 -0.11 -0.33 -0.06 -0.08 16 1 -0.22 0.08 -0.30 0.08 0.07 -0.40 -0.09 0.05 -0.27 17 6 -0.18 -0.03 0.00 -0.04 0.06 -0.08 -0.01 -0.04 -0.10 18 1 -0.26 -0.09 0.04 -0.11 0.03 -0.06 -0.28 -0.05 -0.04 19 1 -0.11 0.06 -0.07 -0.02 0.07 -0.14 0.10 0.02 -0.35 20 6 0.02 0.06 0.02 0.00 -0.01 0.03 0.14 -0.06 -0.09 21 1 -0.05 0.04 0.05 -0.17 0.00 -0.11 -0.01 -0.12 -0.04 22 6 0.00 0.05 0.04 0.01 -0.07 0.03 0.10 0.05 0.07 23 1 -0.08 0.04 0.01 0.21 0.00 0.11 -0.04 0.10 0.06 10 11 12 A A A Frequencies -- 487.8363 537.7580 574.6034 Red. masses -- 3.5146 5.1137 5.2879 Frc consts -- 0.4928 0.8713 1.0287 IR Inten -- 10.2360 62.1597 3.7422 Raman Activ -- 6.8570 34.0901 6.3071 Depolar (P) -- 0.7330 0.4597 0.1421 Depolar (U) -- 0.8459 0.6299 0.2488 Atom AN X Y Z X Y Z X Y Z 1 8 -0.04 -0.12 0.03 0.01 0.09 -0.11 -0.11 0.11 0.07 2 8 -0.05 0.06 0.00 -0.05 -0.11 0.06 0.08 -0.03 -0.06 3 6 0.01 0.02 -0.02 0.02 -0.14 -0.09 0.02 0.01 0.10 4 6 0.06 -0.05 -0.10 0.05 0.02 0.27 -0.07 0.13 -0.08 5 8 0.11 -0.04 0.05 0.05 0.00 -0.08 -0.05 0.10 0.01 6 6 -0.10 -0.03 0.05 -0.22 0.01 0.00 -0.11 -0.17 0.17 7 6 -0.09 0.00 0.09 -0.03 0.00 0.01 0.09 -0.03 0.13 8 6 -0.03 0.03 0.01 -0.02 -0.01 -0.14 0.05 -0.13 -0.14 9 6 0.22 -0.05 -0.03 0.09 -0.01 -0.10 -0.04 -0.15 -0.10 10 1 -0.22 -0.03 0.09 -0.31 0.05 0.06 -0.11 -0.08 0.24 11 1 0.72 -0.04 -0.02 0.45 0.06 -0.13 -0.17 0.00 -0.19 12 1 -0.03 0.03 0.11 -0.01 0.00 -0.10 -0.03 -0.13 0.02 13 1 -0.06 -0.01 0.02 0.08 0.00 -0.02 0.21 -0.04 -0.08 14 6 -0.04 0.08 0.02 0.09 0.07 -0.02 0.14 0.12 -0.11 15 1 -0.04 0.06 0.01 0.24 0.08 -0.04 0.16 0.11 -0.12 16 1 -0.02 0.05 0.00 0.04 0.03 0.14 0.10 0.15 -0.05 17 6 -0.12 0.07 0.09 0.00 0.08 0.01 0.05 0.14 0.00 18 1 -0.23 0.09 0.10 -0.08 0.10 0.02 -0.20 0.12 0.05 19 1 -0.10 0.06 -0.02 0.00 0.03 -0.06 0.09 0.09 -0.23 20 6 0.01 0.01 -0.08 -0.03 -0.08 -0.08 0.00 -0.05 0.14 21 1 -0.07 0.25 -0.02 -0.14 0.06 -0.04 -0.02 -0.10 0.23 22 6 0.07 0.02 -0.16 0.05 0.04 0.29 -0.02 -0.09 -0.12 23 1 0.10 0.01 -0.15 -0.33 0.09 0.22 0.02 -0.32 -0.19 13 14 15 A A A Frequencies -- 596.2622 667.9312 702.1091 Red. masses -- 4.4608 8.9364 5.3224 Frc consts -- 0.9344 2.3490 1.5458 IR Inten -- 3.3946 14.5607 44.1517 Raman Activ -- 4.1611 9.8039 68.7203 Depolar (P) -- 0.3992 0.6650 0.3285 Depolar (U) -- 0.5706 0.7988 0.4945 Atom AN X Y Z X Y Z X Y Z 1 8 -0.06 -0.10 0.00 0.10 -0.23 -0.09 -0.11 0.07 0.06 2 8 0.03 0.03 -0.04 0.15 0.35 -0.03 0.10 -0.01 -0.03 3 6 0.03 0.05 0.12 -0.01 0.36 0.01 -0.04 0.06 0.08 4 6 0.15 -0.01 0.01 -0.04 -0.25 0.14 0.02 0.12 -0.06 5 8 0.16 0.00 -0.04 -0.25 -0.06 0.00 0.02 0.11 -0.02 6 6 -0.03 -0.05 -0.14 -0.12 -0.04 0.03 -0.18 0.10 -0.15 7 6 -0.18 -0.04 -0.09 0.09 -0.08 0.04 0.12 -0.21 -0.07 8 6 0.03 0.10 -0.07 -0.10 -0.05 -0.10 -0.06 0.07 0.09 9 6 -0.12 -0.01 -0.13 0.03 -0.02 -0.12 0.14 0.12 -0.01 10 1 0.16 -0.01 -0.18 -0.09 0.04 0.08 -0.21 0.11 -0.14 11 1 -0.40 -0.10 -0.09 0.09 0.05 -0.16 0.30 0.01 0.05 12 1 -0.03 0.10 -0.03 -0.14 -0.05 -0.11 -0.17 0.07 -0.12 13 1 -0.20 -0.05 -0.18 0.07 -0.08 -0.03 0.22 -0.21 0.12 14 6 0.01 0.06 0.00 0.00 0.01 0.01 -0.15 -0.03 0.13 15 1 0.11 0.02 -0.03 0.21 0.05 -0.01 -0.13 0.01 0.14 16 1 0.03 -0.03 0.04 -0.09 0.03 0.25 -0.16 -0.02 0.14 17 6 -0.11 0.03 0.08 0.09 0.01 -0.03 0.07 -0.08 -0.07 18 1 0.21 -0.01 0.02 -0.06 0.06 -0.02 0.16 0.03 -0.12 19 1 -0.19 0.04 0.36 0.15 0.03 -0.20 0.14 0.07 -0.09 20 6 -0.03 0.03 0.24 0.08 0.06 0.04 0.02 -0.17 0.02 21 1 0.01 -0.08 0.22 -0.04 -0.10 0.04 -0.05 -0.03 -0.07 22 6 0.10 -0.02 0.09 -0.03 -0.08 0.14 0.03 -0.19 0.04 23 1 0.07 -0.30 -0.01 -0.22 0.09 0.15 0.22 -0.31 0.04 16 17 18 A A A Frequencies -- 728.3359 743.6629 808.6976 Red. masses -- 4.7878 7.8093 2.9989 Frc consts -- 1.4964 2.5446 1.1555 IR Inten -- 3.5450 18.8437 46.8437 Raman Activ -- 63.6803 3.8525 20.4713 Depolar (P) -- 0.4233 0.7400 0.1978 Depolar (U) -- 0.5949 0.8506 0.3302 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 -0.04 0.01 0.12 0.10 0.02 -0.01 0.04 -0.02 2 8 -0.02 0.00 -0.04 -0.17 0.07 -0.06 0.01 0.04 -0.06 3 6 0.04 0.00 0.13 0.32 -0.16 0.24 0.07 0.01 0.19 4 6 0.05 -0.01 -0.05 -0.25 -0.03 -0.09 -0.02 0.00 0.10 5 8 0.10 -0.01 -0.03 0.04 -0.15 -0.05 0.00 -0.01 -0.07 6 6 -0.15 0.04 0.07 -0.15 -0.07 -0.10 0.11 0.03 -0.02 7 6 -0.04 0.26 -0.12 0.11 -0.06 0.01 -0.02 0.03 -0.03 8 6 -0.16 -0.23 -0.02 -0.02 0.19 0.03 0.06 -0.13 -0.04 9 6 0.05 0.04 0.15 0.01 -0.05 -0.13 0.09 0.02 0.02 10 1 -0.05 -0.18 -0.13 -0.27 0.00 -0.01 -0.41 -0.15 0.03 11 1 0.35 0.19 0.07 0.12 -0.20 -0.05 -0.49 0.07 -0.02 12 1 -0.10 -0.23 -0.17 0.19 0.20 0.15 -0.05 -0.14 -0.12 13 1 -0.13 0.26 -0.12 -0.08 -0.06 -0.10 0.10 0.03 -0.05 14 6 0.00 -0.10 -0.03 -0.05 -0.04 0.04 -0.07 -0.02 0.04 15 1 0.02 0.08 0.05 0.11 -0.07 0.00 0.06 0.01 0.04 16 1 -0.09 -0.01 0.13 -0.08 -0.09 0.14 -0.07 -0.11 0.12 17 6 0.14 0.00 -0.16 0.05 -0.08 -0.01 -0.12 0.09 0.08 18 1 0.29 -0.09 -0.17 -0.10 -0.01 0.00 0.02 0.02 0.07 19 1 0.05 -0.04 0.07 0.12 -0.04 -0.19 -0.14 0.12 0.20 20 6 -0.05 0.10 0.11 0.17 0.12 0.13 0.03 -0.06 -0.12 21 1 -0.06 -0.02 0.24 -0.04 0.13 0.00 0.11 0.42 -0.10 22 6 -0.04 -0.01 0.01 -0.17 0.16 0.00 -0.05 -0.08 -0.03 23 1 -0.02 -0.16 -0.04 -0.13 0.12 0.00 -0.10 0.09 0.02 19 20 21 A A A Frequencies -- 828.3105 855.9099 884.1829 Red. masses -- 6.0656 2.6376 2.6052 Frc consts -- 2.4519 1.1384 1.2000 IR Inten -- 107.1332 23.1938 15.7780 Raman Activ -- 8.0422 8.9536 6.4172 Depolar (P) -- 0.7477 0.1325 0.4329 Depolar (U) -- 0.8556 0.2340 0.6043 Atom AN X Y Z X Y Z X Y Z 1 8 -0.02 -0.09 -0.03 0.00 0.02 0.00 -0.01 0.03 0.00 2 8 -0.02 -0.13 -0.12 0.00 0.03 0.01 0.02 0.07 -0.01 3 6 -0.11 0.04 0.44 0.06 -0.02 -0.04 0.08 0.01 -0.01 4 6 0.14 -0.02 0.05 -0.05 -0.01 -0.01 -0.06 -0.01 0.03 5 8 -0.09 0.07 -0.08 0.00 0.00 0.01 0.00 0.00 -0.01 6 6 0.04 0.00 0.01 0.05 -0.01 0.12 0.00 0.04 -0.16 7 6 -0.01 -0.06 0.05 -0.13 -0.14 -0.05 -0.03 0.10 0.05 8 6 -0.08 0.10 0.03 -0.06 0.06 0.01 -0.07 0.02 0.05 9 6 -0.10 -0.03 0.02 0.05 0.04 0.09 -0.03 -0.02 0.09 10 1 0.01 0.11 0.10 -0.33 -0.02 0.26 0.00 -0.14 -0.31 11 1 0.35 -0.10 0.07 -0.22 0.07 0.08 0.16 -0.22 0.21 12 1 -0.01 0.10 0.16 -0.26 0.05 0.07 -0.33 0.01 0.06 13 1 -0.06 -0.06 0.12 -0.24 -0.15 0.00 0.02 0.10 0.18 14 6 0.09 0.06 -0.05 0.07 0.15 -0.08 0.18 0.05 -0.07 15 1 -0.11 -0.04 -0.07 0.21 0.27 -0.05 -0.11 -0.14 -0.12 16 1 0.10 0.20 -0.20 0.06 0.00 0.07 0.22 0.18 -0.31 17 6 0.10 -0.09 -0.04 0.03 -0.11 -0.12 -0.03 -0.06 0.07 18 1 -0.14 0.01 -0.02 0.31 -0.20 -0.15 -0.26 -0.01 0.10 19 1 0.13 -0.16 -0.25 -0.01 0.01 0.17 -0.10 -0.30 -0.08 20 6 -0.05 0.01 -0.18 0.00 -0.03 0.00 0.01 -0.07 -0.01 21 1 -0.02 0.09 -0.09 0.10 0.36 0.09 -0.04 0.08 -0.04 22 6 0.13 0.14 -0.03 0.01 -0.02 0.01 -0.02 -0.12 0.00 23 1 -0.10 0.28 -0.03 -0.02 -0.04 -0.01 -0.06 -0.22 -0.04 22 23 24 A A A Frequencies -- 905.6963 917.9562 934.0614 Red. masses -- 2.4008 2.3864 2.0339 Frc consts -- 1.1603 1.1848 1.0455 IR Inten -- 30.0140 37.3401 47.1075 Raman Activ -- 3.5032 9.1123 27.6786 Depolar (P) -- 0.6394 0.5150 0.2714 Depolar (U) -- 0.7801 0.6799 0.4270 Atom AN X Y Z X Y Z X Y Z 1 8 -0.01 0.01 -0.04 -0.01 0.04 -0.04 0.00 0.03 0.00 2 8 0.00 -0.01 0.01 0.02 0.02 -0.01 0.00 0.05 -0.01 3 6 -0.04 0.00 -0.05 -0.03 0.04 0.02 0.08 -0.01 0.03 4 6 0.07 0.00 0.16 0.05 0.02 0.17 -0.07 -0.01 0.03 5 8 0.05 -0.02 -0.04 0.05 -0.05 -0.05 -0.03 -0.03 -0.01 6 6 0.00 -0.01 -0.01 -0.03 -0.01 0.05 0.01 0.03 0.09 7 6 -0.04 -0.05 0.00 0.04 0.00 0.02 -0.08 -0.09 -0.12 8 6 0.01 -0.02 0.01 0.03 0.07 0.07 0.05 -0.03 -0.01 9 6 0.05 0.02 -0.04 -0.03 -0.01 0.03 -0.08 0.05 0.03 10 1 -0.11 -0.01 0.03 0.28 0.05 -0.02 0.20 0.22 0.16 11 1 -0.24 0.03 -0.05 0.30 -0.03 0.05 0.50 0.15 -0.01 12 1 -0.05 -0.02 0.00 0.04 0.07 0.13 0.15 -0.02 -0.10 13 1 -0.23 -0.04 -0.01 0.09 0.00 0.03 -0.02 -0.09 -0.22 14 6 -0.01 0.03 0.11 0.00 0.01 -0.06 0.05 -0.04 0.06 15 1 -0.34 -0.18 0.05 0.26 0.21 0.00 -0.33 -0.16 0.05 16 1 0.00 0.36 -0.18 0.01 -0.30 0.15 0.12 0.13 -0.30 17 6 0.12 -0.04 0.00 -0.06 -0.02 -0.04 -0.03 0.08 0.01 18 1 -0.17 0.30 -0.04 0.20 -0.28 -0.02 0.10 0.27 -0.07 19 1 0.14 -0.22 -0.36 -0.06 0.17 0.27 -0.10 -0.05 0.04 20 6 -0.03 0.06 0.09 0.00 -0.02 0.02 0.01 -0.03 0.00 21 1 0.08 0.23 0.14 -0.11 -0.39 -0.14 -0.08 -0.16 -0.16 22 6 -0.10 -0.02 -0.15 -0.12 -0.05 -0.17 0.06 -0.03 -0.03 23 1 -0.11 0.09 -0.11 -0.14 0.06 -0.13 -0.02 -0.13 -0.07 25 26 27 A A A Frequencies -- 959.0934 992.5027 1005.8624 Red. masses -- 4.9254 2.8120 5.5404 Frc consts -- 2.6694 1.6321 3.3027 IR Inten -- 247.6559 31.2621 65.5497 Raman Activ -- 11.9965 49.6534 98.3450 Depolar (P) -- 0.7376 0.2817 0.2654 Depolar (U) -- 0.8490 0.4396 0.4195 Atom AN X Y Z X Y Z X Y Z 1 8 0.04 0.12 0.04 0.01 -0.02 0.01 0.01 -0.15 0.00 2 8 0.03 0.03 -0.02 0.02 -0.01 0.00 0.04 0.01 -0.01 3 6 -0.15 0.14 0.08 -0.08 0.05 0.00 0.09 -0.07 0.01 4 6 -0.05 0.10 -0.14 0.03 0.01 -0.05 -0.01 -0.10 -0.09 5 8 0.16 -0.29 -0.02 0.07 0.00 0.00 0.13 0.30 -0.01 6 6 0.03 0.04 0.05 0.01 -0.10 0.10 0.05 0.05 0.06 7 6 -0.06 -0.02 0.04 0.07 -0.02 -0.13 -0.04 0.03 0.00 8 6 0.02 -0.10 0.01 -0.09 0.17 -0.04 0.09 -0.03 0.08 9 6 0.01 -0.01 -0.09 0.07 0.06 0.09 -0.04 -0.04 -0.13 10 1 0.29 0.16 0.04 -0.15 -0.18 0.11 0.04 0.30 0.24 11 1 -0.08 0.15 -0.18 -0.19 0.03 0.12 0.21 0.07 -0.20 12 1 -0.14 -0.11 0.04 -0.15 0.18 -0.16 0.04 -0.04 0.24 13 1 -0.22 -0.02 0.14 0.20 -0.03 -0.45 -0.17 0.03 0.03 14 6 0.03 0.11 0.01 0.06 -0.12 -0.05 0.03 0.05 0.03 15 1 -0.02 0.07 -0.01 0.12 -0.40 -0.20 -0.05 0.05 0.05 16 1 -0.02 0.25 0.04 0.06 -0.05 -0.10 0.05 0.09 -0.02 17 6 0.03 -0.06 0.02 -0.02 0.05 0.10 0.01 -0.04 -0.01 18 1 -0.11 0.07 0.00 -0.19 0.19 0.09 0.01 0.03 -0.03 19 1 0.03 -0.15 -0.12 -0.05 -0.15 -0.12 -0.04 -0.13 0.01 20 6 -0.07 -0.02 -0.12 -0.03 -0.02 -0.01 -0.05 -0.03 -0.06 21 1 -0.13 -0.38 -0.25 0.05 -0.12 -0.04 -0.09 -0.13 -0.38 22 6 -0.09 -0.02 0.15 -0.11 0.01 0.04 -0.34 -0.08 0.12 23 1 0.09 0.11 0.23 -0.17 -0.02 0.02 -0.19 0.11 0.22 28 29 30 A A A Frequencies -- 1045.2845 1082.6449 1097.1741 Red. masses -- 2.1984 2.2454 2.7865 Frc consts -- 1.4152 1.5507 1.9763 IR Inten -- 162.8961 30.5303 33.4555 Raman Activ -- 40.9841 105.1606 12.4113 Depolar (P) -- 0.3019 0.3380 0.2733 Depolar (U) -- 0.4638 0.5052 0.4293 Atom AN X Y Z X Y Z X Y Z 1 8 -0.02 0.00 0.00 0.01 -0.03 0.00 -0.01 0.02 0.00 2 8 -0.03 -0.02 0.00 0.00 0.00 0.00 0.02 0.03 -0.01 3 6 0.04 -0.05 0.02 0.02 -0.02 0.01 0.01 0.02 0.01 4 6 0.02 0.00 0.03 -0.02 -0.02 -0.02 0.00 0.01 0.01 5 8 -0.07 0.04 0.00 0.02 0.05 0.00 -0.02 -0.02 0.00 6 6 -0.04 -0.02 0.08 -0.03 0.00 -0.05 0.05 -0.07 0.08 7 6 0.06 0.08 -0.08 -0.02 -0.12 0.03 -0.06 0.17 0.02 8 6 -0.01 -0.01 -0.01 0.07 -0.05 -0.13 0.09 0.18 -0.11 9 6 0.09 0.02 -0.04 0.03 0.05 0.19 -0.03 -0.06 0.02 10 1 0.21 -0.06 -0.04 0.30 -0.24 -0.34 -0.16 -0.25 0.02 11 1 -0.28 0.23 -0.17 -0.03 -0.01 0.23 0.12 -0.14 0.07 12 1 -0.34 -0.02 0.00 0.22 -0.03 -0.38 0.36 0.19 -0.15 13 1 -0.14 0.08 -0.19 -0.13 -0.12 0.20 -0.24 0.18 0.10 14 6 -0.02 0.10 0.04 -0.04 0.10 -0.01 -0.12 0.02 0.09 15 1 -0.05 -0.01 -0.01 0.13 0.07 -0.05 -0.04 -0.03 0.05 16 1 -0.02 0.13 0.00 -0.10 0.14 0.14 -0.13 0.06 0.08 17 6 -0.07 -0.14 0.05 0.00 -0.01 0.05 0.08 -0.06 -0.06 18 1 -0.10 -0.08 0.04 -0.08 0.09 0.04 0.01 0.00 -0.06 19 1 -0.12 -0.23 0.04 0.08 0.05 -0.12 0.08 -0.07 -0.08 20 6 0.08 0.06 -0.02 0.01 0.01 -0.01 -0.02 -0.08 -0.07 21 1 -0.13 -0.53 -0.28 -0.12 -0.35 -0.07 -0.02 -0.01 -0.05 22 6 0.08 -0.03 -0.02 -0.06 0.07 -0.01 0.02 -0.09 0.04 23 1 0.18 -0.03 0.00 -0.21 0.00 -0.07 -0.12 -0.57 -0.15 31 32 33 A A A Frequencies -- 1153.5145 1173.5168 1224.8719 Red. masses -- 1.8508 1.7856 1.4779 Frc consts -- 1.4510 1.4488 1.3064 IR Inten -- 66.5990 8.6269 8.8041 Raman Activ -- 18.6051 17.1656 19.0725 Depolar (P) -- 0.4965 0.2466 0.5966 Depolar (U) -- 0.6636 0.3957 0.7474 Atom AN X Y Z X Y Z X Y Z 1 8 0.01 -0.01 0.00 0.01 -0.01 0.00 0.01 0.00 -0.01 2 8 0.01 0.00 0.00 0.01 0.01 0.00 0.01 0.02 0.00 3 6 -0.04 0.03 -0.01 0.00 0.00 0.01 0.02 0.00 0.00 4 6 0.00 0.00 -0.03 -0.04 -0.02 0.00 -0.02 -0.01 0.02 5 8 0.01 -0.02 0.00 0.02 0.01 0.00 0.00 0.00 0.00 6 6 0.00 -0.01 -0.01 -0.04 0.00 0.02 -0.03 0.08 0.02 7 6 0.11 0.02 -0.06 -0.02 0.00 0.08 -0.04 0.00 -0.06 8 6 0.01 -0.04 -0.05 -0.05 0.04 -0.03 -0.06 -0.02 0.04 9 6 -0.05 0.01 0.01 0.09 -0.04 -0.02 0.06 -0.04 0.00 10 1 -0.25 -0.12 0.01 0.15 -0.10 -0.12 0.21 0.21 0.02 11 1 0.21 0.13 -0.06 -0.39 -0.06 -0.02 -0.31 0.00 -0.03 12 1 0.31 -0.03 0.05 -0.06 0.04 -0.02 0.51 -0.02 0.45 13 1 0.49 0.01 -0.06 0.14 0.00 0.38 0.20 0.00 0.06 14 6 0.02 0.10 0.08 0.07 -0.05 0.09 -0.02 0.00 -0.05 15 1 -0.21 0.10 0.11 -0.28 -0.18 0.08 0.13 -0.01 -0.08 16 1 0.05 0.22 -0.08 0.17 0.08 -0.28 -0.10 0.05 0.14 17 6 -0.09 -0.11 -0.01 -0.04 0.05 -0.12 0.03 -0.01 0.04 18 1 0.03 -0.22 0.00 0.36 0.04 -0.19 -0.09 0.10 0.03 19 1 -0.19 -0.20 0.21 -0.12 0.10 0.24 -0.02 -0.18 -0.08 20 6 -0.02 -0.05 0.04 -0.01 -0.04 -0.01 -0.03 -0.07 -0.01 21 1 0.13 0.16 0.24 -0.08 -0.20 -0.10 -0.04 -0.02 0.01 22 6 -0.03 0.08 0.00 0.00 0.07 -0.01 0.02 0.06 -0.02 23 1 -0.20 0.05 -0.05 -0.13 0.03 -0.05 -0.10 -0.34 -0.16 34 35 36 A A A Frequencies -- 1242.3219 1279.1661 1283.0732 Red. masses -- 1.1601 3.5186 1.4961 Frc consts -- 1.0549 3.3922 1.4512 IR Inten -- 5.2887 63.5359 10.6444 Raman Activ -- 16.9453 3.0514 67.3542 Depolar (P) -- 0.7427 0.2849 0.4457 Depolar (U) -- 0.8524 0.4434 0.6166 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 -0.05 0.01 0.02 0.00 -0.01 0.00 2 8 0.00 0.00 0.00 -0.02 0.02 0.00 -0.02 -0.01 0.00 3 6 0.00 0.00 0.00 0.07 -0.03 -0.02 0.01 0.00 -0.01 4 6 0.00 0.00 0.00 0.28 0.14 -0.10 0.07 0.03 0.00 5 8 0.00 0.00 0.00 -0.16 -0.07 0.03 -0.03 -0.02 0.00 6 6 -0.03 0.04 0.00 -0.01 0.03 0.01 0.01 0.00 -0.04 7 6 0.03 0.02 -0.01 -0.03 0.01 0.00 0.07 -0.05 0.03 8 6 0.02 -0.01 -0.05 -0.04 0.00 -0.01 -0.03 -0.03 0.01 9 6 0.03 -0.06 0.03 0.00 -0.02 0.01 0.01 0.02 0.00 10 1 0.14 0.54 0.31 0.03 0.04 0.00 -0.15 0.07 0.07 11 1 -0.10 -0.57 0.32 0.01 -0.11 0.05 -0.04 0.07 -0.02 12 1 -0.11 0.00 -0.27 0.35 0.01 0.06 0.09 -0.03 0.08 13 1 0.05 0.02 -0.18 -0.33 0.01 0.06 -0.31 -0.04 -0.09 14 6 -0.01 0.02 0.02 0.03 0.00 -0.01 0.05 0.00 0.02 15 1 -0.03 0.02 0.03 0.07 -0.21 -0.12 -0.16 0.12 0.11 16 1 -0.01 0.06 0.00 -0.07 0.24 0.07 0.16 -0.13 -0.17 17 6 -0.02 -0.02 -0.01 -0.04 0.03 -0.03 -0.04 0.01 0.01 18 1 -0.01 -0.09 0.01 0.18 0.21 -0.12 -0.02 -0.15 0.05 19 1 -0.04 -0.03 0.05 -0.16 -0.13 0.13 0.08 0.27 -0.01 20 6 -0.01 0.03 -0.01 0.18 -0.10 0.03 0.00 0.09 -0.06 21 1 0.01 0.05 0.07 -0.04 0.02 0.05 0.06 -0.10 0.06 22 6 -0.01 -0.01 0.00 -0.13 -0.04 0.02 -0.07 0.03 0.04 23 1 -0.02 0.00 0.00 -0.18 0.43 0.16 -0.09 -0.71 -0.20 37 38 39 A A A Frequencies -- 1314.5391 1334.3727 1345.5015 Red. masses -- 1.3016 1.3932 1.6356 Frc consts -- 1.3252 1.4615 1.7446 IR Inten -- 26.4884 98.6063 48.5421 Raman Activ -- 11.5624 43.6426 13.9120 Depolar (P) -- 0.6810 0.4234 0.6277 Depolar (U) -- 0.8103 0.5949 0.7713 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 2 8 0.00 -0.01 0.00 0.01 0.03 0.00 0.00 0.04 0.00 3 6 -0.02 0.00 0.00 0.05 -0.02 0.00 0.09 -0.05 0.00 4 6 -0.03 -0.01 0.00 0.08 0.03 -0.03 0.08 0.03 0.02 5 8 0.01 0.02 0.00 -0.04 -0.03 0.01 -0.04 -0.03 0.00 6 6 -0.01 -0.05 -0.01 -0.04 -0.01 0.03 0.04 -0.04 -0.01 7 6 -0.03 0.01 0.06 -0.04 0.00 -0.02 -0.06 -0.03 0.05 8 6 -0.07 0.01 0.03 0.06 0.01 -0.01 0.00 0.01 0.04 9 6 0.03 0.05 -0.02 0.00 -0.01 0.00 0.01 0.03 -0.02 10 1 0.20 -0.02 -0.07 0.43 -0.05 -0.17 -0.20 -0.02 0.08 11 1 -0.14 0.03 0.00 -0.05 0.09 -0.05 0.00 0.00 0.00 12 1 0.45 0.04 -0.27 -0.39 0.00 0.05 0.00 0.03 -0.33 13 1 -0.10 0.00 -0.44 0.30 -0.01 -0.09 0.56 -0.04 0.08 14 6 0.04 -0.02 -0.01 -0.03 0.00 0.03 0.00 -0.02 -0.03 15 1 -0.20 0.33 0.20 -0.09 0.18 0.13 0.00 0.11 0.03 16 1 0.00 0.11 0.00 0.12 -0.28 -0.13 -0.15 0.24 0.15 17 6 0.02 0.02 -0.02 0.05 -0.02 0.01 0.03 0.01 -0.02 18 1 -0.16 -0.31 0.11 -0.13 -0.14 0.08 -0.02 -0.03 0.00 19 1 -0.02 -0.04 0.04 0.12 0.07 -0.11 -0.12 -0.26 0.06 20 6 0.04 -0.03 0.00 -0.05 -0.04 0.00 -0.12 0.06 -0.02 21 1 -0.06 0.15 -0.18 -0.07 0.39 -0.13 0.01 -0.27 -0.09 22 6 0.01 -0.03 0.00 -0.03 0.04 0.02 -0.04 0.03 0.00 23 1 0.04 0.13 0.06 -0.24 -0.04 -0.05 0.40 -0.15 0.04 40 41 42 A A A Frequencies -- 1378.6686 1413.0850 1418.5381 Red. masses -- 1.2188 1.2521 1.4701 Frc consts -- 1.3649 1.4731 1.7429 IR Inten -- 5.0482 13.3274 52.4941 Raman Activ -- 12.4460 3.9056 47.8356 Depolar (P) -- 0.3740 0.3359 0.3760 Depolar (U) -- 0.5444 0.5029 0.5465 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.01 0.01 0.00 -0.01 -0.03 0.00 0.00 0.01 0.00 3 6 0.01 0.00 0.00 -0.04 0.03 0.00 0.02 -0.02 0.00 4 6 0.01 0.00 -0.02 -0.01 0.00 0.01 0.01 0.00 0.01 5 8 -0.01 0.00 0.00 0.01 0.01 0.00 0.00 -0.01 0.00 6 6 0.03 0.02 -0.02 -0.01 -0.02 0.02 -0.02 -0.03 0.05 7 6 -0.03 0.02 -0.04 0.03 -0.01 0.01 0.05 0.01 -0.11 8 6 -0.02 0.01 0.00 0.00 0.00 0.02 -0.07 0.01 -0.01 9 6 0.02 -0.01 -0.01 -0.01 0.00 -0.02 0.00 -0.02 -0.01 10 1 -0.35 0.05 0.15 0.13 -0.05 -0.05 0.17 -0.03 -0.02 11 1 -0.04 -0.05 0.01 0.02 -0.06 0.02 -0.03 -0.05 0.01 12 1 0.00 0.01 -0.12 -0.04 0.00 -0.16 0.36 0.04 -0.23 13 1 -0.08 0.03 0.17 0.03 -0.01 0.15 -0.04 0.02 0.55 14 6 0.00 -0.01 -0.01 -0.02 -0.01 -0.06 0.03 0.03 0.00 15 1 -0.18 0.43 0.22 -0.08 0.36 0.13 -0.03 0.05 0.01 16 1 0.15 -0.34 -0.15 0.02 -0.19 -0.01 0.12 -0.11 -0.12 17 6 0.04 0.00 0.05 0.00 0.00 0.03 -0.04 -0.03 0.05 18 1 -0.11 0.06 0.07 0.22 0.50 -0.15 -0.01 0.02 0.03 19 1 0.06 -0.04 -0.08 -0.24 -0.46 0.11 0.15 0.28 -0.13 20 6 -0.01 -0.06 0.04 0.08 0.05 -0.02 -0.07 0.04 0.00 21 1 0.04 -0.46 0.08 -0.01 0.24 -0.01 0.05 0.26 -0.09 22 6 0.02 0.02 -0.02 -0.02 0.00 0.01 -0.02 -0.06 0.01 23 1 -0.24 0.24 -0.01 0.00 -0.20 -0.05 0.38 0.13 0.15 43 44 45 A A A Frequencies -- 1462.8986 1468.6220 1474.7368 Red. masses -- 1.6260 1.5920 2.2090 Frc consts -- 2.0502 2.0230 2.8306 IR Inten -- 50.4989 26.7644 7.8487 Raman Activ -- 6.7392 2.4977 9.3628 Depolar (P) -- 0.7482 0.5996 0.7437 Depolar (U) -- 0.8560 0.7497 0.8530 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 0.01 0.01 2 8 -0.01 -0.02 0.00 -0.02 -0.04 0.01 -0.01 0.00 0.00 3 6 -0.03 0.02 0.00 -0.03 0.03 0.00 0.04 -0.03 0.00 4 6 0.00 0.00 0.02 -0.01 0.00 -0.02 0.02 0.01 -0.04 5 8 0.00 0.01 0.00 0.01 0.01 0.00 0.01 -0.01 0.00 6 6 0.03 0.14 0.10 0.01 0.00 0.02 0.01 0.02 0.00 7 6 -0.07 -0.03 -0.02 -0.05 -0.02 -0.09 0.00 -0.03 0.07 8 6 -0.01 -0.01 -0.05 0.02 0.02 0.04 -0.03 0.01 -0.05 9 6 -0.02 -0.01 -0.06 0.00 -0.03 -0.02 0.01 0.02 0.02 10 1 -0.11 -0.45 -0.30 -0.01 0.00 0.03 -0.02 -0.08 -0.07 11 1 0.06 -0.47 0.20 0.01 0.01 -0.04 -0.06 -0.06 0.06 12 1 0.01 -0.02 0.16 -0.11 0.02 -0.08 0.31 0.01 0.35 13 1 0.25 -0.04 -0.20 0.22 -0.02 0.47 0.33 -0.04 -0.24 14 6 0.01 0.00 0.02 0.03 -0.06 -0.01 -0.01 0.02 0.01 15 1 -0.06 0.07 0.06 -0.09 0.07 0.08 -0.02 0.00 0.00 16 1 0.07 -0.07 -0.09 -0.18 0.37 0.21 0.07 -0.19 -0.06 17 6 0.01 -0.01 0.01 0.00 0.05 0.00 0.00 -0.04 0.00 18 1 -0.04 -0.07 0.03 -0.22 -0.36 0.15 0.15 0.21 -0.10 19 1 0.11 0.13 -0.10 0.00 0.06 0.01 0.02 -0.02 -0.02 20 6 0.09 0.02 -0.01 0.11 0.10 -0.01 -0.09 0.19 -0.03 21 1 -0.08 -0.12 0.11 0.00 0.01 0.02 -0.01 -0.10 -0.04 22 6 -0.05 0.01 0.01 0.02 -0.06 0.01 0.07 -0.20 0.02 23 1 0.36 -0.06 0.07 -0.45 -0.07 -0.09 -0.52 0.27 0.04 46 47 48 A A A Frequencies -- 1489.0550 1515.4943 1548.9431 Red. masses -- 1.5573 1.5273 1.5932 Frc consts -- 2.0344 2.0668 2.2521 IR Inten -- 24.4403 20.7750 22.6737 Raman Activ -- 3.7912 2.9859 2.3766 Depolar (P) -- 0.3426 0.4281 0.4020 Depolar (U) -- 0.5104 0.5995 0.5735 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.01 0.03 0.00 0.01 0.02 0.00 0.00 0.01 0.00 3 6 0.03 -0.02 0.00 0.03 -0.02 0.00 0.01 -0.01 0.00 4 6 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 5 8 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 6 6 0.00 0.03 0.04 -0.01 0.04 0.04 0.01 0.06 0.06 7 6 0.07 0.01 0.00 0.10 -0.06 -0.03 0.02 -0.01 0.00 8 6 0.03 0.01 0.03 0.01 0.01 -0.05 -0.01 -0.03 0.16 9 6 0.00 0.03 -0.04 0.00 0.01 -0.01 -0.01 -0.02 -0.09 10 1 0.01 -0.19 -0.12 0.03 -0.19 -0.14 -0.03 -0.23 -0.16 11 1 -0.01 -0.22 0.09 0.01 -0.18 0.10 -0.01 -0.14 -0.04 12 1 -0.15 0.00 0.05 -0.05 0.00 0.25 0.10 -0.01 -0.64 13 1 -0.23 0.01 -0.12 -0.41 -0.05 0.15 -0.07 -0.01 -0.10 14 6 0.05 -0.09 -0.06 -0.02 -0.01 0.01 -0.01 0.08 0.00 15 1 -0.14 0.30 0.16 -0.03 0.04 0.04 0.15 -0.34 -0.22 16 1 -0.26 0.48 0.28 -0.02 -0.02 0.00 0.07 -0.19 0.01 17 6 -0.07 -0.06 0.04 0.04 0.11 -0.03 0.00 0.01 -0.01 18 1 0.17 0.26 -0.09 -0.22 -0.34 0.15 0.02 -0.05 0.00 19 1 0.12 0.27 -0.08 -0.31 -0.49 0.22 -0.02 -0.05 -0.01 20 6 -0.10 -0.04 0.01 -0.10 0.01 0.00 -0.04 -0.01 -0.01 21 1 0.04 0.04 -0.04 0.05 0.04 0.00 -0.03 0.01 0.08 22 6 0.04 0.02 -0.01 0.02 -0.01 0.00 0.04 0.02 0.00 23 1 -0.19 0.03 -0.05 0.04 0.08 0.03 -0.40 -0.07 -0.12 49 50 51 A A A Frequencies -- 1595.3901 1650.2827 1675.0379 Red. masses -- 2.4053 1.0775 1.0921 Frc consts -- 3.6071 1.7289 1.8053 IR Inten -- 6.6369 4.5435 9.5689 Raman Activ -- 15.4003 17.8100 14.5107 Depolar (P) -- 0.5358 0.6870 0.4290 Depolar (U) -- 0.6977 0.8145 0.6004 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 -0.18 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 7 6 -0.04 0.04 -0.01 0.00 0.01 0.00 0.00 0.01 0.00 8 6 0.00 -0.09 0.02 0.00 0.01 -0.01 -0.01 -0.01 0.02 9 6 0.00 0.26 -0.09 0.00 0.00 0.01 0.00 0.02 -0.01 10 1 0.00 0.00 0.16 0.00 0.02 0.02 -0.01 0.00 0.01 11 1 0.04 -0.54 0.38 0.00 0.01 0.00 0.00 -0.04 0.02 12 1 0.05 -0.11 0.29 -0.01 0.00 0.03 0.01 -0.01 0.01 13 1 0.08 0.05 0.27 -0.01 0.01 0.01 -0.01 0.01 0.02 14 6 -0.01 0.04 0.00 0.02 0.02 -0.01 -0.05 -0.04 0.03 15 1 -0.01 -0.21 -0.11 -0.33 -0.12 -0.01 0.58 0.22 0.04 16 1 0.03 -0.16 0.06 -0.05 -0.17 0.29 0.08 0.31 -0.52 17 6 0.01 -0.01 -0.01 -0.04 0.04 0.04 -0.03 0.02 0.02 18 1 -0.06 0.01 0.00 0.52 -0.33 0.01 0.29 -0.18 0.01 19 1 0.03 0.06 0.02 0.03 -0.25 -0.56 0.01 -0.14 -0.31 20 6 0.02 -0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.10 -0.04 -0.29 -0.01 0.00 0.01 0.01 -0.01 -0.02 22 6 0.02 0.04 0.00 0.00 0.00 0.00 0.01 0.00 0.00 23 1 -0.16 -0.08 -0.07 0.03 0.02 0.01 -0.07 0.00 -0.01 52 53 54 A A A Frequencies -- 1928.0025 2011.0711 2047.7697 Red. masses -- 5.6781 2.4579 1.9983 Frc consts -- 12.4357 5.8568 4.9370 IR Inten -- 1397.0847 291.3962 116.6581 Raman Activ -- 73.0636 22.4705 35.7380 Depolar (P) -- 0.7500 0.7391 0.3353 Depolar (U) -- 0.8571 0.8500 0.5022 Atom AN X Y Z X Y Z X Y Z 1 8 0.04 -0.12 -0.02 0.06 -0.16 -0.03 0.04 -0.10 -0.02 2 8 -0.14 -0.25 0.03 0.01 0.02 0.00 0.04 0.07 -0.01 3 6 0.28 0.40 -0.06 0.01 -0.04 0.00 -0.09 -0.13 0.01 4 6 -0.07 0.17 0.03 -0.10 0.26 0.05 -0.06 0.17 0.03 5 8 -0.02 -0.01 0.00 0.00 -0.01 0.00 0.01 -0.01 0.00 6 6 -0.03 0.03 0.01 0.04 -0.03 -0.01 -0.04 0.03 0.01 7 6 -0.01 0.00 0.02 0.02 0.00 -0.02 -0.02 0.00 0.01 8 6 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 9 6 0.00 -0.03 0.01 0.01 0.03 -0.01 -0.02 -0.04 0.01 10 1 0.00 -0.02 -0.07 0.01 0.01 0.06 -0.01 -0.01 -0.05 11 1 -0.02 0.01 -0.01 -0.02 -0.01 0.01 0.03 0.01 -0.01 12 1 -0.01 0.00 -0.03 0.00 0.01 0.03 -0.01 0.00 -0.02 13 1 0.00 0.01 -0.06 -0.01 0.00 0.04 0.01 0.00 -0.03 14 6 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 15 1 0.01 -0.03 -0.02 -0.01 0.02 0.01 0.01 -0.01 -0.01 16 1 -0.01 -0.01 0.02 0.00 0.01 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 0.00 0.00 -0.01 0.01 0.00 0.01 -0.01 0.00 19 1 0.01 0.00 -0.02 0.00 0.01 0.01 0.00 -0.01 0.00 20 6 -0.07 -0.05 0.03 -0.01 -0.01 -0.02 0.04 0.02 0.01 21 1 0.62 -0.06 -0.45 -0.83 0.06 0.41 0.88 -0.04 -0.36 22 6 -0.01 -0.02 -0.01 0.01 -0.02 0.00 0.01 0.00 0.00 23 1 0.02 0.04 0.02 -0.01 0.04 0.01 -0.03 -0.02 -0.03 55 56 57 A A A Frequencies -- 3195.4692 3222.1767 3234.8138 Red. masses -- 1.0832 1.0591 1.0636 Frc consts -- 6.5165 6.4789 6.5574 IR Inten -- 6.9939 21.0624 36.3168 Raman Activ -- 119.5749 40.6801 117.3368 Depolar (P) -- 0.3533 0.7115 0.0771 Depolar (U) -- 0.5221 0.8314 0.1432 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.02 0.00 0.00 0.04 0.00 0.00 -0.05 0.00 13 1 0.00 0.00 0.00 0.00 0.04 0.00 0.00 0.07 0.00 14 6 0.00 0.00 0.00 0.03 0.03 -0.03 -0.01 -0.03 0.03 15 1 0.00 -0.01 0.03 0.10 -0.25 0.54 -0.09 0.23 -0.50 16 1 -0.04 -0.01 -0.02 -0.45 -0.13 -0.19 0.25 0.07 0.11 17 6 0.00 0.00 0.00 -0.03 0.02 0.02 -0.04 0.03 0.01 18 1 -0.01 -0.01 -0.03 -0.08 -0.08 -0.33 -0.08 -0.08 -0.33 19 1 0.02 -0.01 0.01 0.44 -0.20 0.14 0.61 -0.27 0.20 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.02 0.03 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.20 -0.30 0.93 0.01 0.02 -0.05 0.00 0.00 0.01 58 59 60 A A A Frequencies -- 3259.7923 3283.5859 3304.3978 Red. masses -- 1.1019 1.1054 1.0877 Frc consts -- 6.8989 7.0221 6.9974 IR Inten -- 3.2397 13.0572 10.4443 Raman Activ -- 41.7576 72.1942 58.2300 Depolar (P) -- 0.5566 0.7342 0.3452 Depolar (U) -- 0.7151 0.8467 0.5132 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.09 0.11 11 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.02 12 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.08 0.00 13 1 0.00 0.02 0.00 0.00 0.00 0.00 0.01 0.98 -0.01 14 6 -0.05 0.00 -0.05 -0.04 0.00 -0.04 0.00 0.00 0.00 15 1 0.05 -0.18 0.37 0.05 -0.17 0.34 0.00 0.00 0.00 16 1 0.61 0.19 0.23 0.41 0.13 0.16 -0.01 0.00 0.00 17 6 0.02 0.01 0.05 -0.04 0.00 -0.06 0.00 0.00 0.00 18 1 -0.11 -0.14 -0.54 0.12 0.17 0.62 0.01 0.01 0.05 19 1 -0.18 0.09 -0.05 0.39 -0.18 0.11 -0.06 0.02 -0.02 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.01 0.00 -0.01 0.02 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3315.6265 3340.9797 3372.1761 Red. masses -- 1.0878 1.0875 1.0945 Frc consts -- 7.0460 7.1517 7.3328 IR Inten -- 6.6226 0.4386 0.8832 Raman Activ -- 93.2621 86.8256 127.8822 Depolar (P) -- 0.3250 0.5122 0.2588 Depolar (U) -- 0.4905 0.6774 0.4112 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 -0.02 0.05 -0.06 -0.01 0.02 -0.02 7 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 8 6 0.00 -0.08 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 9 6 0.00 0.01 0.01 0.00 0.01 0.02 0.00 -0.04 -0.07 10 1 0.01 -0.01 0.02 0.26 -0.54 0.72 0.08 -0.16 0.21 11 1 0.00 -0.08 -0.13 0.00 -0.13 -0.24 -0.01 0.47 0.82 12 1 -0.03 0.98 0.04 0.00 -0.08 0.00 0.00 0.13 0.00 13 1 0.00 -0.09 0.00 0.00 -0.14 0.00 0.00 -0.03 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.02 -0.04 0.00 0.00 0.00 0.00 0.00 -0.01 16 1 0.04 0.01 0.02 0.00 0.00 0.00 0.01 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 19 1 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 8 and mass 15.99491 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 8 and mass 15.99491 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1406.826732157.202112879.58518 X 0.99994 -0.00202 -0.01067 Y 0.00191 0.99995 -0.01011 Z 0.01069 0.01009 0.99989 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06157 0.04015 0.03008 Rotational constants (GHZ): 1.28285 0.83661 0.62674 1 imaginary frequencies ignored. Zero-point vibrational energy 504093.8 (Joules/Mol) 120.48131 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 134.11 211.63 245.76 281.03 350.93 (Kelvin) 472.66 502.29 628.11 701.89 773.71 826.73 857.89 961.00 1010.18 1047.91 1069.96 1163.53 1191.75 1231.46 1272.14 1303.09 1320.73 1343.90 1379.92 1427.99 1447.21 1503.93 1557.68 1578.59 1659.65 1688.43 1762.32 1787.42 1840.43 1846.05 1891.33 1919.86 1935.87 1983.59 2033.11 2040.96 2104.78 2113.02 2121.81 2142.42 2180.46 2228.58 2295.41 2374.39 2410.00 2773.96 2893.48 2946.28 4597.56 4635.99 4654.17 4690.11 4724.34 4754.29 4770.44 4806.92 4851.80 Zero-point correction= 0.191999 (Hartree/Particle) Thermal correction to Energy= 0.200929 Thermal correction to Enthalpy= 0.201873 Thermal correction to Gibbs Free Energy= 0.157506 Sum of electronic and zero-point Energies= -605.346799 Sum of electronic and thermal Energies= -605.337869 Sum of electronic and thermal Enthalpies= -605.336925 Sum of electronic and thermal Free Energies= -605.381292 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 126.085 36.050 93.377 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.548 Vibrational 124.307 30.088 21.392 Vibration 1 0.602 1.954 3.592 Vibration 2 0.617 1.906 2.710 Vibration 3 0.626 1.878 2.427 Vibration 4 0.636 1.846 2.177 Vibration 5 0.659 1.773 1.774 Vibration 6 0.712 1.619 1.267 Vibration 7 0.726 1.577 1.170 Vibration 8 0.797 1.391 0.837 Vibration 9 0.844 1.277 0.689 Vibration 10 0.893 1.167 0.570 Vibration 11 0.931 1.086 0.495 Vibration 12 0.954 1.040 0.456 Q Log10(Q) Ln(Q) Total Bot 0.356708D-72 -72.447687 -166.816965 Total V=0 0.733870D+16 15.865619 36.531937 Vib (Bot) 0.360927D-86 -86.442580 -199.041396 Vib (Bot) 1 0.220460D+01 0.343329 0.790545 Vib (Bot) 2 0.137968D+01 0.139778 0.321852 Vib (Bot) 3 0.117949D+01 0.071695 0.165083 Vib (Bot) 4 0.102264D+01 0.009724 0.022390 Vib (Bot) 5 0.802474D+00 -0.095569 -0.220056 Vib (Bot) 6 0.569273D+00 -0.244680 -0.563396 Vib (Bot) 7 0.528791D+00 -0.276716 -0.637163 Vib (Bot) 8 0.397066D+00 -0.401137 -0.923652 Vib (Bot) 9 0.340521D+00 -0.467855 -1.077277 Vib (Bot) 10 0.295246D+00 -0.529817 -1.219948 Vib (Bot) 11 0.266627D+00 -0.574096 -1.321904 Vib (Bot) 12 0.251389D+00 -0.599654 -1.380755 Vib (V=0) 0.742551D+02 1.870726 4.307506 Vib (V=0) 1 0.276059D+01 0.441001 1.015443 Vib (V=0) 2 0.196749D+01 0.293912 0.676757 Vib (V=0) 3 0.178109D+01 0.250687 0.577227 Vib (V=0) 4 0.163833D+01 0.214402 0.493678 Vib (V=0) 5 0.144550D+01 0.160017 0.368453 Vib (V=0) 6 0.125767D+01 0.099568 0.229265 Vib (V=0) 7 0.122775D+01 0.089110 0.205183 Vib (V=0) 8 0.113848D+01 0.056327 0.129697 Vib (V=0) 9 0.110494D+01 0.043340 0.099793 Vib (V=0) 10 0.108066D+01 0.033690 0.077575 Vib (V=0) 11 0.106665D+01 0.028021 0.064521 Vib (V=0) 12 0.105964D+01 0.025158 0.057929 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.105822D+07 6.024577 13.872101 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000000281 -0.000005100 -0.000004281 2 8 0.000003583 -0.000009754 -0.000001522 3 6 -0.000085349 0.000020846 -0.000041314 4 6 -0.000013828 0.000000726 0.000010230 5 8 0.000015302 0.000032604 0.000006441 6 6 -0.000023390 0.000014185 -0.000026758 7 6 -0.000000667 -0.000028962 0.000012597 8 6 -0.000026005 -0.000006291 -0.000010985 9 6 0.000010973 0.000012978 0.000000362 10 1 0.000020182 0.000005655 0.000010867 11 1 0.000004612 -0.000001923 -0.000000879 12 1 -0.000000753 -0.000013679 0.000001361 13 1 0.000013304 0.000020509 -0.000003955 14 6 0.000008772 -0.000002131 0.000007858 15 1 -0.000002345 -0.000001703 -0.000010143 16 1 0.000001424 -0.000003893 0.000006691 17 6 0.000006815 0.000025169 0.000000132 18 1 0.000004519 0.000000470 0.000000652 19 1 -0.000001203 0.000005900 -0.000002341 20 6 0.000035901 -0.000071236 0.000038559 21 1 0.000017189 0.000000714 0.000005799 22 6 0.000009230 -0.000010576 -0.000007436 23 1 0.000001453 0.000015495 0.000008066 ------------------------------------------------------------------- Cartesian Forces: Max 0.000085349 RMS 0.000019407 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000075880 RMS 0.000007735 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02877 0.00218 0.00491 0.00706 0.00834 Eigenvalues --- 0.01231 0.01507 0.01611 0.01737 0.01798 Eigenvalues --- 0.02387 0.02772 0.02949 0.03072 0.03296 Eigenvalues --- 0.03723 0.04003 0.04196 0.04345 0.04397 Eigenvalues --- 0.04634 0.04819 0.05277 0.05796 0.06237 Eigenvalues --- 0.07009 0.07769 0.07839 0.07957 0.08481 Eigenvalues --- 0.10793 0.11216 0.11551 0.11925 0.13040 Eigenvalues --- 0.13435 0.17987 0.18468 0.19645 0.20896 Eigenvalues --- 0.22718 0.24097 0.24950 0.26109 0.27399 Eigenvalues --- 0.27784 0.30269 0.30646 0.30902 0.32385 Eigenvalues --- 0.32870 0.33780 0.35953 0.36849 0.37212 Eigenvalues --- 0.37831 0.38145 0.39505 0.40035 0.41749 Eigenvalues --- 0.44782 0.94409 1.01185 Eigenvectors required to have negative eigenvalues: R27 D38 D40 D39 A14 1 -0.64647 0.19570 0.18810 0.18706 0.16593 D28 D20 D23 D51 R13 1 0.15013 0.14798 -0.13567 -0.13427 -0.13166 Angle between quadratic step and forces= 72.92 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00019399 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25847 0.00001 0.00000 -0.00001 -0.00001 2.25846 R2 2.26986 -0.00001 0.00000 -0.00001 -0.00001 2.26984 R3 2.76010 -0.00003 0.00000 -0.00024 -0.00024 2.75986 R4 2.66500 0.00008 0.00000 0.00022 0.00022 2.66522 R5 2.57525 0.00001 0.00000 0.00006 0.00006 2.57531 R6 2.88121 0.00001 0.00000 0.00004 0.00004 2.88124 R7 2.92465 0.00000 0.00000 -0.00002 -0.00002 2.92463 R8 2.65259 0.00000 0.00000 0.00000 0.00000 2.65260 R9 2.03308 0.00001 0.00000 0.00002 0.00002 2.03309 R10 2.03831 0.00002 0.00000 0.00006 0.00006 2.03837 R11 2.91153 -0.00001 0.00000 -0.00004 -0.00004 2.91149 R12 2.86804 0.00002 0.00000 0.00006 0.00006 2.86809 R13 3.73244 -0.00001 0.00000 -0.00016 -0.00016 3.73227 R14 2.73743 0.00002 0.00000 0.00005 0.00005 2.73748 R15 2.03682 0.00001 0.00000 0.00003 0.00003 2.03686 R16 2.94970 0.00001 0.00000 0.00011 0.00011 2.94981 R17 3.12343 0.00000 0.00000 0.00000 0.00000 3.12343 R18 4.01001 0.00000 0.00000 0.00003 0.00003 4.01004 R19 2.02739 0.00000 0.00000 0.00001 0.00001 2.02740 R20 4.73791 0.00000 0.00000 0.00031 0.00031 4.73821 R21 4.82726 0.00000 0.00000 -0.00026 -0.00026 4.82700 R22 2.04728 -0.00001 0.00000 -0.00001 -0.00001 2.04727 R23 2.04525 0.00000 0.00000 0.00000 0.00000 2.04525 R24 2.95337 0.00001 0.00000 0.00007 0.00007 2.95345 R25 2.04456 0.00000 0.00000 0.00000 0.00000 2.04455 R26 2.04681 0.00000 0.00000 0.00000 0.00000 2.04681 R27 3.41068 0.00001 0.00000 -0.00011 -0.00011 3.41057 R28 2.74304 -0.00002 0.00000 -0.00007 -0.00007 2.74298 R29 2.05278 0.00000 0.00000 0.00001 0.00001 2.05278 A1 2.07612 0.00000 0.00000 0.00006 0.00006 2.07618 A2 2.37954 0.00001 0.00000 -0.00005 -0.00005 2.37949 A3 1.82652 -0.00001 0.00000 -0.00001 -0.00001 1.82650 A4 2.16935 0.00000 0.00000 -0.00004 -0.00004 2.16931 A5 2.24336 0.00000 0.00000 0.00004 0.00004 2.24340 A6 1.87022 0.00001 0.00000 0.00000 0.00000 1.87022 A7 1.95134 0.00001 0.00000 0.00006 0.00006 1.95140 A8 1.99744 0.00000 0.00000 -0.00004 -0.00004 1.99740 A9 2.11295 -0.00001 0.00000 -0.00008 -0.00008 2.11288 A10 2.11474 0.00001 0.00000 -0.00001 -0.00001 2.11473 A11 1.94926 -0.00001 0.00000 -0.00010 -0.00010 1.94916 A12 1.92818 0.00001 0.00000 -0.00009 -0.00009 1.92809 A13 1.67715 0.00000 0.00000 0.00001 0.00001 1.67717 A14 0.67770 0.00000 0.00000 0.00004 0.00004 0.67774 A15 1.96463 -0.00001 0.00000 -0.00002 -0.00002 1.96461 A16 1.98155 0.00001 0.00000 0.00005 0.00005 1.98160 A17 1.94418 0.00000 0.00000 0.00014 0.00014 1.94433 A18 2.36355 0.00000 0.00000 0.00006 0.00006 2.36361 A19 2.00336 0.00000 0.00000 0.00003 0.00003 2.00339 A20 1.89468 -0.00001 0.00000 -0.00008 -0.00008 1.89459 A21 1.88994 0.00000 0.00000 0.00011 0.00011 1.89004 A22 2.39056 0.00000 0.00000 0.00003 0.00003 2.39058 A23 1.97279 0.00000 0.00000 -0.00005 -0.00005 1.97275 A24 1.92311 0.00000 0.00000 0.00006 0.00006 1.92317 A25 1.76336 0.00000 0.00000 -0.00008 -0.00008 1.76328 A26 1.41515 0.00000 0.00000 -0.00018 -0.00018 1.41497 A27 2.00076 0.00000 0.00000 0.00003 0.00003 2.00079 A28 2.11139 0.00000 0.00000 0.00001 0.00001 2.11140 A29 2.14524 0.00000 0.00000 -0.00002 -0.00002 2.14522 A30 1.88208 -0.00001 0.00000 -0.00011 -0.00011 1.88197 A31 1.90525 0.00000 0.00000 0.00005 0.00005 1.90530 A32 1.93468 0.00000 0.00000 0.00001 0.00001 1.93469 A33 1.87830 0.00000 0.00000 -0.00001 -0.00001 1.87828 A34 1.93185 0.00000 0.00000 0.00001 0.00001 1.93186 A35 1.93010 0.00000 0.00000 0.00003 0.00003 1.93013 A36 1.92608 0.00000 0.00000 -0.00004 -0.00004 1.92604 A37 1.89594 0.00000 0.00000 0.00011 0.00011 1.89605 A38 1.91534 0.00000 0.00000 -0.00008 -0.00008 1.91526 A39 1.92436 0.00000 0.00000 0.00000 0.00000 1.92436 A40 1.91861 0.00001 0.00000 0.00003 0.00003 1.91864 A41 1.88287 0.00000 0.00000 -0.00001 -0.00001 1.88285 A42 2.30709 0.00000 0.00000 0.00006 0.00006 2.30715 A43 1.56238 0.00001 0.00000 0.00019 0.00019 1.56257 A44 1.94944 -0.00001 0.00000 -0.00001 -0.00001 1.94943 A45 1.26299 -0.00001 0.00000 -0.00005 -0.00005 1.26294 A46 1.98311 0.00001 0.00000 0.00004 0.00004 1.98315 A47 3.51182 0.00000 0.00000 0.00018 0.00018 3.51200 A48 1.65999 0.00001 0.00000 0.00025 0.00025 1.66024 A49 0.82168 0.00001 0.00000 0.00005 0.00005 0.82174 A50 0.99657 0.00001 0.00000 0.00011 0.00011 0.99668 A51 2.12071 0.00000 0.00000 0.00019 0.00019 2.12090 A52 1.79346 0.00000 0.00000 -0.00001 -0.00001 1.79344 A53 1.89687 0.00000 0.00000 0.00000 0.00000 1.89687 A54 1.89977 0.00000 0.00000 -0.00004 -0.00004 1.89972 A55 1.73613 0.00000 0.00000 0.00002 0.00002 1.73614 A56 3.69033 0.00000 0.00000 -0.00001 -0.00001 3.69032 A57 4.12065 0.00000 0.00000 0.00020 0.00020 4.12085 A58 0.87616 0.00000 0.00000 -0.00001 -0.00001 0.87615 A59 1.12617 0.00000 0.00000 -0.00008 -0.00008 1.12609 D1 3.07959 0.00000 0.00000 0.00007 0.00007 3.07966 D2 -0.02143 0.00000 0.00000 0.00010 0.00010 -0.02133 D3 -0.43073 0.00000 0.00000 0.00034 0.00034 -0.43039 D4 -1.57191 0.00001 0.00000 0.00024 0.00024 -1.57167 D5 3.05129 0.00000 0.00000 -0.00001 -0.00001 3.05128 D6 2.65943 0.00000 0.00000 0.00030 0.00030 2.65973 D7 1.51825 0.00001 0.00000 0.00020 0.00020 1.51845 D8 -0.14174 0.00000 0.00000 -0.00005 -0.00005 -0.14179 D9 -2.99975 0.00000 0.00000 -0.00010 -0.00010 -2.99985 D10 0.16416 0.00000 0.00000 -0.00012 -0.00012 0.16405 D11 0.80389 0.00000 0.00000 0.00001 0.00001 0.80390 D12 2.93012 0.00000 0.00000 0.00007 0.00007 2.93019 D13 -1.19052 0.00000 0.00000 -0.00013 -0.00013 -1.19065 D14 -2.36128 0.00000 0.00000 0.00003 0.00003 -2.36125 D15 -0.23505 0.00000 0.00000 0.00009 0.00009 -0.23496 D16 1.92749 0.00000 0.00000 -0.00012 -0.00012 1.92738 D17 3.06578 0.00000 0.00000 -0.00005 -0.00005 3.06573 D18 0.86480 0.00001 0.00000 0.00011 0.00011 0.86491 D19 -1.15210 0.00000 0.00000 -0.00002 -0.00002 -1.15212 D20 -1.55207 0.00001 0.00000 -0.00009 -0.00009 -1.55216 D21 0.27971 0.00000 0.00000 0.00033 0.00033 0.28005 D22 -1.92126 0.00001 0.00000 0.00050 0.00050 -1.92077 D23 2.34502 0.00001 0.00000 0.00036 0.00036 2.34538 D24 1.94506 0.00001 0.00000 0.00029 0.00029 1.94535 D25 0.12097 0.00001 0.00000 0.00014 0.00014 0.12111 D26 3.02726 0.00000 0.00000 0.00025 0.00025 3.02751 D27 2.90663 0.00000 0.00000 -0.00025 -0.00025 2.90638 D28 -0.47026 0.00000 0.00000 -0.00015 -0.00015 -0.47042 D29 -0.85350 -0.00001 0.00000 -0.00037 -0.00037 -0.85388 D30 -2.96508 0.00000 0.00000 -0.00041 -0.00041 -2.96549 D31 1.26343 0.00000 0.00000 -0.00041 -0.00041 1.26302 D32 -3.04584 0.00000 0.00000 -0.00017 -0.00017 -3.04600 D33 1.12577 0.00000 0.00000 -0.00020 -0.00020 1.12557 D34 -0.92890 0.00001 0.00000 -0.00020 -0.00020 -0.92910 D35 0.98860 0.00000 0.00000 -0.00034 -0.00034 0.98827 D36 -1.12297 0.00000 0.00000 -0.00037 -0.00037 -1.12335 D37 3.10554 0.00000 0.00000 -0.00038 -0.00038 3.10517 D38 -0.21971 -0.00001 0.00000 -0.00046 -0.00046 -0.22018 D39 -2.33129 0.00000 0.00000 -0.00050 -0.00050 -2.33179 D40 1.89722 0.00000 0.00000 -0.00050 -0.00050 1.89672 D41 -1.55023 0.00000 0.00000 -0.00026 -0.00026 -1.55049 D42 -0.28417 0.00000 0.00000 -0.00006 -0.00006 -0.28423 D43 1.24592 0.00000 0.00000 0.00009 0.00009 1.24600 D44 0.48935 0.00000 0.00000 -0.00035 -0.00035 0.48901 D45 1.75541 0.00000 0.00000 -0.00015 -0.00015 1.75527 D46 -2.99768 0.00000 0.00000 0.00000 0.00000 -2.99768 D47 2.72907 0.00000 0.00000 -0.00021 -0.00021 2.72887 D48 -2.28805 0.00000 0.00000 -0.00001 -0.00001 -2.28806 D49 -0.75796 0.00000 0.00000 0.00013 0.00013 -0.75783 D50 2.68085 0.00000 0.00000 -0.00008 -0.00008 2.68077 D51 1.59475 0.00000 0.00000 0.00018 0.00018 1.59493 D52 3.00415 0.00000 0.00000 0.00002 0.00002 3.00417 D53 0.10298 0.00000 0.00000 -0.00009 -0.00009 0.10289 D54 -1.05270 0.00000 0.00000 -0.00009 -0.00009 -1.05278 D55 2.32932 0.00000 0.00000 -0.00020 -0.00020 2.32912 D56 0.84756 0.00000 0.00000 -0.00017 -0.00017 0.84739 D57 -2.05361 0.00000 0.00000 -0.00028 -0.00028 -2.05389 D58 0.63837 0.00000 0.00000 -0.00045 -0.00045 0.63792 D59 -2.26281 0.00000 0.00000 -0.00056 -0.00056 -2.26336 D60 3.09935 0.00000 0.00000 -0.00026 -0.00026 3.09909 D61 -1.14805 0.00000 0.00000 -0.00030 -0.00030 -1.14835 D62 0.98214 0.00000 0.00000 -0.00022 -0.00022 0.98193 D63 -0.94019 0.00000 0.00000 -0.00032 -0.00032 -0.94050 D64 1.09560 0.00000 0.00000 -0.00036 -0.00036 1.09524 D65 -3.05740 0.00000 0.00000 -0.00027 -0.00027 -3.05767 D66 1.11415 0.00000 0.00000 -0.00031 -0.00031 1.11384 D67 -3.13325 0.00000 0.00000 -0.00036 -0.00036 -3.13360 D68 -1.00306 0.00000 0.00000 -0.00027 -0.00027 -1.00333 D69 0.71340 0.00000 0.00000 -0.00022 -0.00022 0.71318 D70 2.74919 0.00000 0.00000 -0.00026 -0.00026 2.74892 D71 -1.40381 0.00000 0.00000 -0.00018 -0.00018 -1.40398 D72 1.35098 0.00000 0.00000 0.00026 0.00026 1.35124 D73 -0.72384 0.00000 0.00000 0.00018 0.00018 -0.72366 D74 -2.85711 0.00000 0.00000 0.00038 0.00038 -2.85674 D75 -0.85320 0.00000 0.00000 0.00010 0.00010 -0.85310 D76 -2.92801 0.00000 0.00000 0.00002 0.00002 -2.92800 D77 1.22190 0.00000 0.00000 0.00022 0.00022 1.22211 D78 -2.94344 0.00000 0.00000 0.00017 0.00017 -2.94327 D79 1.26493 0.00000 0.00000 0.00009 0.00009 1.26502 D80 -0.86834 0.00000 0.00000 0.00029 0.00029 -0.86805 D81 0.40119 0.00001 0.00000 0.00054 0.00054 0.40173 D82 2.28086 0.00000 0.00000 0.00023 0.00023 2.28109 D83 -0.02761 0.00000 0.00000 0.00037 0.00037 -0.02724 D84 2.06693 0.00000 0.00000 0.00047 0.00047 2.06740 D85 -2.14261 0.00000 0.00000 0.00047 0.00047 -2.14213 D86 -2.11524 0.00000 0.00000 0.00048 0.00048 -2.11476 D87 -0.02070 0.00000 0.00000 0.00059 0.00059 -0.02011 D88 2.05295 0.00000 0.00000 0.00059 0.00059 2.05354 D89 2.08799 0.00000 0.00000 0.00047 0.00047 2.08846 D90 -2.10065 0.00000 0.00000 0.00057 0.00057 -2.10008 D91 -0.02700 0.00000 0.00000 0.00057 0.00057 -0.02643 D92 2.35656 0.00000 0.00000 -0.00001 -0.00001 2.35655 D93 1.88616 0.00000 0.00000 -0.00001 -0.00001 1.88614 D94 0.23126 0.00000 0.00000 -0.00003 -0.00003 0.23124 D95 2.50112 0.00000 0.00000 0.00017 0.00017 2.50129 D96 -2.63691 0.00000 0.00000 -0.00031 -0.00031 -2.63722 D97 -0.36705 0.00000 0.00000 -0.00011 -0.00011 -0.36716 D98 2.31592 0.00000 0.00000 0.00014 0.00014 2.31606 D99 2.10985 0.00000 0.00000 0.00015 0.00015 2.11000 D100 2.68367 0.00000 0.00000 -0.00015 -0.00015 2.68352 D101 2.44119 -0.00001 0.00000 -0.00017 -0.00017 2.44102 D102 -1.60587 0.00000 0.00000 -0.00012 -0.00012 -1.60600 D103 -1.93015 0.00000 0.00000 -0.00005 -0.00005 -1.93020 D104 -1.85052 0.00000 0.00000 -0.00015 -0.00015 -1.85067 D105 -2.17479 0.00000 0.00000 -0.00007 -0.00007 -2.17486 D106 2.23411 0.00001 0.00000 0.00023 0.00023 2.23434 D107 1.80064 0.00000 0.00000 0.00021 0.00021 1.80086 Item Value Threshold Converged? Maximum Force 0.000076 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000996 0.001800 YES RMS Displacement 0.000194 0.001200 YES Predicted change in Energy=-4.779436D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.1951 -DE/DX = 0.0 ! ! R2 R(2,3) 1.2012 -DE/DX = 0.0 ! ! R3 R(3,5) 1.4606 -DE/DX = 0.0 ! ! R4 R(3,20) 1.4103 -DE/DX = 0.0001 ! ! R5 R(4,5) 1.3628 -DE/DX = 0.0 ! ! R6 R(4,22) 1.5247 -DE/DX = 0.0 ! ! R7 R(6,7) 1.5477 -DE/DX = 0.0 ! ! R8 R(6,9) 1.4037 -DE/DX = 0.0 ! ! R9 R(6,10) 1.0759 -DE/DX = 0.0 ! ! R10 R(7,13) 1.0786 -DE/DX = 0.0 ! ! R11 R(7,17) 1.5407 -DE/DX = 0.0 ! ! R12 R(7,20) 1.5177 -DE/DX = 0.0 ! ! R13 R(7,21) 1.9751 -DE/DX = 0.0 ! ! R14 R(8,9) 1.4486 -DE/DX = 0.0 ! ! R15 R(8,12) 1.0778 -DE/DX = 0.0 ! ! R16 R(8,14) 1.5609 -DE/DX = 0.0 ! ! R17 R(8,22) 1.6528 -DE/DX = 0.0 ! ! R18 R(8,23) 2.122 -DE/DX = 0.0 ! ! R19 R(9,11) 1.0728 -DE/DX = 0.0 ! ! R20 R(12,23) 2.5072 -DE/DX = 0.0 ! ! R21 R(13,21) 2.5545 -DE/DX = 0.0 ! ! R22 R(14,15) 1.0834 -DE/DX = 0.0 ! ! R23 R(14,16) 1.0823 -DE/DX = 0.0 ! ! R24 R(14,17) 1.5629 -DE/DX = 0.0 ! ! R25 R(17,18) 1.0819 -DE/DX = 0.0 ! ! R26 R(17,19) 1.0831 -DE/DX = 0.0 ! ! R27 R(20,21) 1.8049 -DE/DX = 0.0 ! ! R28 R(20,22) 1.4516 -DE/DX = 0.0 ! ! R29 R(22,23) 1.0863 -DE/DX = 0.0 ! ! A1 A(2,3,5) 118.953 -DE/DX = 0.0 ! ! A2 A(2,3,20) 136.3375 -DE/DX = 0.0 ! ! A3 A(5,3,20) 104.6516 -DE/DX = 0.0 ! ! A4 A(1,4,5) 124.2946 -DE/DX = 0.0 ! ! A5 A(1,4,22) 128.5351 -DE/DX = 0.0 ! ! A6 A(5,4,22) 107.1559 -DE/DX = 0.0 ! ! A7 A(3,5,4) 111.8035 -DE/DX = 0.0 ! ! A8 A(7,6,9) 114.4451 -DE/DX = 0.0 ! ! A9 A(7,6,10) 121.0633 -DE/DX = 0.0 ! ! A10 A(9,6,10) 121.1659 -DE/DX = 0.0 ! ! A11 A(6,7,13) 111.6844 -DE/DX = 0.0 ! ! A12 A(6,7,17) 110.4766 -DE/DX = 0.0 ! ! A13 A(6,7,20) 96.0939 -DE/DX = 0.0 ! ! A14 A(6,7,21) 38.8296 -DE/DX = 0.0 ! ! A15 A(13,7,17) 112.565 -DE/DX = 0.0 ! ! A16 A(13,7,20) 113.5345 -DE/DX = 0.0 ! ! A17 A(17,7,20) 111.3935 -DE/DX = 0.0 ! ! A18 A(17,7,21) 135.4212 -DE/DX = 0.0 ! ! A19 A(9,8,12) 114.7841 -DE/DX = 0.0 ! ! A20 A(9,8,14) 108.5569 -DE/DX = 0.0 ! ! A21 A(9,8,22) 108.2853 -DE/DX = 0.0 ! ! A22 A(9,8,23) 136.9688 -DE/DX = 0.0 ! ! A23 A(12,8,14) 113.0327 -DE/DX = 0.0 ! ! A24 A(12,8,22) 110.1862 -DE/DX = 0.0 ! ! A25 A(14,8,22) 101.033 -DE/DX = 0.0 ! ! A26 A(14,8,23) 81.0822 -DE/DX = 0.0 ! ! A27 A(6,9,8) 114.635 -DE/DX = 0.0 ! ! A28 A(6,9,11) 120.9736 -DE/DX = 0.0 ! ! A29 A(8,9,11) 122.9131 -DE/DX = 0.0 ! ! A30 A(8,14,15) 107.8351 -DE/DX = 0.0 ! ! A31 A(8,14,16) 109.1626 -DE/DX = 0.0 ! ! A32 A(8,14,17) 110.8489 -DE/DX = 0.0 ! ! A33 A(15,14,16) 107.6184 -DE/DX = 0.0 ! ! A34 A(15,14,17) 110.6867 -DE/DX = 0.0 ! ! A35 A(16,14,17) 110.5865 -DE/DX = 0.0 ! ! A36 A(7,17,14) 110.3563 -DE/DX = 0.0 ! ! A37 A(7,17,18) 108.6295 -DE/DX = 0.0 ! ! A38 A(7,17,19) 109.741 -DE/DX = 0.0 ! ! A39 A(14,17,18) 110.2578 -DE/DX = 0.0 ! ! A40 A(14,17,19) 109.9282 -DE/DX = 0.0 ! ! A41 A(18,17,19) 107.8803 -DE/DX = 0.0 ! ! A42 A(3,20,7) 132.1864 -DE/DX = 0.0 ! ! A43 A(3,20,21) 89.518 -DE/DX = 0.0 ! ! A44 A(3,20,22) 111.6946 -DE/DX = 0.0 ! ! A45 A(7,20,21) 72.364 -DE/DX = 0.0 ! ! A46 A(7,20,22) 113.6237 -DE/DX = 0.0 ! ! A47 L(21,20,22,3,-1) 201.2126 -DE/DX = 0.0 ! ! A48 L(21,20,22,3,-2) 95.1105 -DE/DX = 0.0 ! ! A49 A(7,21,20) 47.079 -DE/DX = 0.0 ! ! A50 A(13,21,20) 57.0993 -DE/DX = 0.0 ! ! A51 A(4,22,8) 121.5078 -DE/DX = 0.0 ! ! A52 A(4,22,20) 102.7575 -DE/DX = 0.0 ! ! A53 A(4,22,23) 108.6828 -DE/DX = 0.0 ! ! A54 A(8,22,20) 108.8487 -DE/DX = 0.0 ! ! A55 A(8,22,23) 99.4728 -DE/DX = 0.0 ! ! A56 L(20,22,23,4,-1) 211.4403 -DE/DX = 0.0 ! ! A57 L(20,22,23,4,-2) 236.0956 -DE/DX = 0.0 ! ! A58 A(8,23,22) 50.2003 -DE/DX = 0.0 ! ! A59 A(12,23,22) 64.5248 -DE/DX = 0.0 ! ! D1 D(2,3,5,4) 176.4473 -DE/DX = 0.0 ! ! D2 D(20,3,5,4) -1.228 -DE/DX = 0.0 ! ! D3 D(2,3,20,7) -24.679 -DE/DX = 0.0 ! ! D4 D(2,3,20,21) -90.0636 -DE/DX = 0.0 ! ! D5 D(2,3,20,22) 174.8259 -DE/DX = 0.0 ! ! D6 D(5,3,20,7) 152.3741 -DE/DX = 0.0 ! ! D7 D(5,3,20,21) 86.9895 -DE/DX = 0.0 ! ! D8 D(5,3,20,22) -8.121 -DE/DX = 0.0 ! ! D9 D(1,4,5,3) -171.8732 -DE/DX = 0.0 ! ! D10 D(22,4,5,3) 9.4059 -DE/DX = 0.0 ! ! D11 D(1,4,22,8) 46.0594 -DE/DX = 0.0 ! ! D12 D(1,4,22,20) 167.8838 -DE/DX = 0.0 ! ! D13 D(1,4,22,23) -68.2118 -DE/DX = 0.0 ! ! D14 D(5,4,22,8) -135.2915 -DE/DX = 0.0 ! ! D15 D(5,4,22,20) -13.4672 -DE/DX = 0.0 ! ! D16 D(5,4,22,23) 110.4372 -DE/DX = 0.0 ! ! D17 D(9,6,7,13) 175.6561 -DE/DX = 0.0 ! ! D18 D(9,6,7,17) 49.5495 -DE/DX = 0.0 ! ! D19 D(9,6,7,20) -66.0103 -DE/DX = 0.0 ! ! D20 D(9,6,7,21) -88.9269 -DE/DX = 0.0 ! ! D21 D(10,6,7,13) 16.0264 -DE/DX = 0.0 ! ! D22 D(10,6,7,17) -110.0802 -DE/DX = 0.0 ! ! D23 D(10,6,7,20) 134.36 -DE/DX = 0.0 ! ! D24 D(10,6,7,21) 111.4435 -DE/DX = 0.0 ! ! D25 D(7,6,9,8) 6.9309 -DE/DX = 0.0 ! ! D26 D(7,6,9,11) 173.4492 -DE/DX = 0.0 ! ! D27 D(10,6,9,8) 166.5376 -DE/DX = 0.0 ! ! D28 D(10,6,9,11) -26.9442 -DE/DX = 0.0 ! ! D29 D(6,7,17,14) -48.9022 -DE/DX = 0.0 ! ! D30 D(6,7,17,18) -169.8867 -DE/DX = 0.0 ! ! D31 D(6,7,17,19) 72.3894 -DE/DX = 0.0 ! ! D32 D(13,7,17,14) -174.5135 -DE/DX = 0.0 ! ! D33 D(13,7,17,18) 64.502 -DE/DX = 0.0 ! ! D34 D(13,7,17,19) -53.2219 -DE/DX = 0.0 ! ! D35 D(20,7,17,14) 56.6429 -DE/DX = 0.0 ! ! D36 D(20,7,17,18) -64.3416 -DE/DX = 0.0 ! ! D37 D(20,7,17,19) 177.9344 -DE/DX = 0.0 ! ! D38 D(21,7,17,14) -12.5887 -DE/DX = 0.0 ! ! D39 D(21,7,17,18) -133.5732 -DE/DX = 0.0 ! ! D40 D(21,7,17,19) 108.7029 -DE/DX = 0.0 ! ! D41 D(6,7,20,3) -88.8216 -DE/DX = 0.0 ! ! D42 D(6,7,20,21) -16.2817 -DE/DX = 0.0 ! ! D43 D(6,7,20,22) 71.3859 -DE/DX = 0.0 ! ! D44 D(13,7,20,3) 28.0379 -DE/DX = 0.0 ! ! D45 D(13,7,20,21) 100.5779 -DE/DX = 0.0 ! ! D46 D(13,7,20,22) -171.7545 -DE/DX = 0.0 ! ! D47 D(17,7,20,3) 156.3645 -DE/DX = 0.0 ! ! D48 D(17,7,20,21) -131.0956 -DE/DX = 0.0 ! ! D49 D(17,7,20,22) -43.428 -DE/DX = 0.0 ! ! D50 D(6,7,21,20) 153.6014 -DE/DX = 0.0 ! ! D51 D(17,7,21,20) 91.3726 -DE/DX = 0.0 ! ! D52 D(12,8,9,6) 172.1253 -DE/DX = 0.0 ! ! D53 D(12,8,9,11) 5.9003 -DE/DX = 0.0 ! ! D54 D(14,8,9,6) -60.315 -DE/DX = 0.0 ! ! D55 D(14,8,9,11) 133.4599 -DE/DX = 0.0 ! ! D56 D(22,8,9,6) 48.5617 -DE/DX = 0.0 ! ! D57 D(22,8,9,11) -117.6634 -DE/DX = 0.0 ! ! D58 D(23,8,9,6) 36.5758 -DE/DX = 0.0 ! ! D59 D(23,8,9,11) -129.6492 -DE/DX = 0.0 ! ! D60 D(9,8,14,15) 177.5796 -DE/DX = 0.0 ! ! D61 D(9,8,14,16) -65.7783 -DE/DX = 0.0 ! ! D62 D(9,8,14,17) 56.2726 -DE/DX = 0.0 ! ! D63 D(12,8,14,15) -53.8689 -DE/DX = 0.0 ! ! D64 D(12,8,14,16) 62.7731 -DE/DX = 0.0 ! ! D65 D(12,8,14,17) -175.1759 -DE/DX = 0.0 ! ! D66 D(22,8,14,15) 63.8362 -DE/DX = 0.0 ! ! D67 D(22,8,14,16) -179.5218 -DE/DX = 0.0 ! ! D68 D(22,8,14,17) -57.4709 -DE/DX = 0.0 ! ! D69 D(23,8,14,15) 40.8748 -DE/DX = 0.0 ! ! D70 D(23,8,14,16) 157.5168 -DE/DX = 0.0 ! ! D71 D(23,8,14,17) -80.4322 -DE/DX = 0.0 ! ! D72 D(9,8,22,4) 77.4052 -DE/DX = 0.0 ! ! D73 D(9,8,22,20) -41.4728 -DE/DX = 0.0 ! ! D74 D(9,8,22,23) -163.7005 -DE/DX = 0.0 ! ! D75 D(12,8,22,4) -48.8847 -DE/DX = 0.0 ! ! D76 D(12,8,22,20) -167.7627 -DE/DX = 0.0 ! ! D77 D(12,8,22,23) 70.0096 -DE/DX = 0.0 ! ! D78 D(14,8,22,4) -168.6467 -DE/DX = 0.0 ! ! D79 D(14,8,22,20) 72.4754 -DE/DX = 0.0 ! ! D80 D(14,8,22,23) -49.7523 -DE/DX = 0.0 ! ! D81 D(9,8,23,22) 22.9866 -DE/DX = 0.0 ! ! D82 D(14,8,23,22) 130.6839 -DE/DX = 0.0 ! ! D83 D(8,14,17,7) -1.5821 -DE/DX = 0.0 ! ! D84 D(8,14,17,18) 118.4264 -DE/DX = 0.0 ! ! D85 D(8,14,17,19) -122.7623 -DE/DX = 0.0 ! ! D86 D(15,14,17,7) -121.1945 -DE/DX = 0.0 ! ! D87 D(15,14,17,18) -1.1861 -DE/DX = 0.0 ! ! D88 D(15,14,17,19) 117.6252 -DE/DX = 0.0 ! ! D89 D(16,14,17,7) 119.6333 -DE/DX = 0.0 ! ! D90 D(16,14,17,18) -120.3583 -DE/DX = 0.0 ! ! D91 D(16,14,17,19) -1.547 -DE/DX = 0.0 ! ! D92 D(3,20,21,7) 135.0207 -DE/DX = 0.0 ! ! D93 D(3,20,21,13) 108.0688 -DE/DX = 0.0 ! ! D94 D(3,20,22,4) 13.2505 -DE/DX = 0.0 ! ! D95 D(3,20,22,8) 143.3035 -DE/DX = 0.0 ! ! D96 D(7,20,22,4) -151.0836 -DE/DX = 0.0 ! ! D97 D(7,20,22,8) -21.0306 -DE/DX = 0.0 ! ! D98 D(3,20,23,8) 132.6924 -DE/DX = 0.0 ! ! D99 D(3,20,23,12) 120.8857 -DE/DX = 0.0 ! ! D100 D(7,21,22,4) 153.7632 -DE/DX = 0.0 ! ! D101 D(13,21,22,4) 139.8699 -DE/DX = 0.0 ! ! D102 D(7,21,23,8) -92.0098 -DE/DX = 0.0 ! ! D103 D(7,21,23,12) -110.5892 -DE/DX = 0.0 ! ! D104 D(13,21,23,8) -106.027 -DE/DX = 0.0 ! ! D105 D(13,21,23,12) -124.6064 -DE/DX = 0.0 ! ! D106 D(4,22,23,8) 128.0052 -DE/DX = 0.0 ! ! D107 D(4,22,23,12) 103.1693 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-261|Freq|RHF|3-21G|C10H10O3|JD2613|19-Nov-2 015|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq| |Title Card Required||0,1|O,0.5088583566,0.9805760048,-1.4430736801|O, 0.4969259447,5.4752079389,-1.0245736949|C,0.9222821905,4.3753845642,-0 .796023145|C,0.8364687404,2.0490956246,-1.0196697436|O,0.1870169882,3. 2154808827,-1.2933165599|C,4.0604542394,3.8876134157,-1.2649121354|C,3 .4555602925,4.3860550265,0.0695920305|C,3.5006890149,1.7585893752,-0.3 06877651|C,4.1395019037,2.490972529,-1.3810892232|H,4.6703990846,4.532 307183,-1.8730300684|H,4.4437215845,2.0297683629,-2.300732711|H,3.4425 174048,0.6930718622,-0.4586291196|H,3.4848525646,5.4617646971,0.143293 0814|C,4.1907145303,2.1471264056,1.0382465432|H,3.6766777999,1.6266188 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File lengths (MBytes): RWF= 69 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 19 20:03:43 2015.