Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9036. 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 17-Dec-2015 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii \endo\JOH_endo_OST2_AM1.chk Default route: MaxDisk=10GB ------------------------------------------------------------- # opt=qst2 freq am1 geom=connectivity integral=grid=ultrafine ------------------------------------------------------------- 1/5=1,14=-1,18=20,26=1,27=202,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,14=-1,18=20,26=1,27=202/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,14=-1,18=20,26=1,27=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 -2.45348 -0.10206 0.12682 C -0.40358 0.6649 1.01192 H -0.07064 0.95539 1.99936 C -0.40382 -0.87003 1.01153 H -0.07051 -1.16119 1.99864 C -1.59989 -1.03593 0.09256 C -1.59925 0.83158 0.09251 O -2.06054 -2.03584 -0.35752 O -2.05905 1.83181 -0.35772 C 1.32527 1.39599 -0.30991 C 1.05163 0.84249 -1.69259 C 1.05115 -0.63658 -1.6932 C 1.32463 -1.19141 -0.31103 H 1.2944 2.47462 -0.34836 H 0.92218 1.49346 -2.53311 H 0.9213 -1.28677 -2.53426 H 1.29319 -2.26999 -0.35038 C 2.60793 0.97356 0.45531 H 2.59855 1.40984 1.44765 H 3.47226 1.3593 -0.0681 C 2.6076 -0.77032 0.45441 H 2.59834 -1.20771 1.44626 H 3.47165 -1.15576 -0.06969 Add virtual bond connecting atoms C10 and C2 Dist= 4.34D+00. Add virtual bond connecting atoms C13 and C4 Dist= 4.16D+00. ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O -2.1683 0.00031 -0.09123 C -0.11841 0.76728 0.79386 H -0.04647 1.18936 1.78732 C -0.11865 -0.76766 0.79348 H -0.04632 -1.19035 1.78663 C -1.45794 -1.15055 0.19158 C -1.45743 1.15081 0.19166 O -1.88712 -2.23496 -0.04177 O -1.88596 2.23544 -0.04185 C 1.04009 1.29362 -0.09185 C 0.90193 0.66032 -1.46039 C 0.90153 -0.65922 -1.46094 C 1.03946 -1.29379 -0.09298 H 1.00923 2.37225 -0.13031 H 0.81502 1.26221 -2.34195 H 0.81426 -1.26031 -2.34302 H 1.00802 -2.37237 -0.13233 C 2.35917 0.77989 0.54482 H 2.44744 1.16275 1.55516 H 3.19574 1.15792 -0.02707 C 2.35888 -0.78128 0.54397 H 2.44734 -1.16531 1.55385 H 3.19512 -1.15898 -0.02864 Iteration 1 RMS(Cart)= 0.07777735 RMS(Int)= 0.05560804 Iteration 2 RMS(Cart)= 0.03787195 RMS(Int)= 0.02893980 Iteration 3 RMS(Cart)= 0.03805159 RMS(Int)= 0.00771415 Iteration 4 RMS(Cart)= 0.00931378 RMS(Int)= 0.00517342 Iteration 5 RMS(Cart)= 0.00002782 RMS(Int)= 0.00517340 Iteration 6 RMS(Cart)= 0.00000009 RMS(Int)= 0.00517340 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00517340 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00517340 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00517340 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00517340 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00517340 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00517340 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00517340 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00517340 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00517340 Var Old X New X DQ Goal DQ Act. Rel. Err. Overall 1 2.3918 2.5051 0.1096 0.1134 1.0342 2 2.3923 2.5058 0.1094 0.1135 1.0381 3 2.0443 2.0443 0.0000 0.0000 4 2.9006 2.8829 0.0000 -0.0177 5 2.8676 2.8671 0.0000 -0.0005 6 4.3384 3.6312 -0.7043 -0.7072 1.0041 7 2.0443 2.0443 0.0000 0.0000 8 2.8675 2.8661 0.0000 -0.0014 9 4.1574 3.5393 -0.6138 -0.6181 1.0071 10 2.2476 2.2476 0.0000 0.0000 11 2.2476 2.2476 0.0000 0.0000 12 2.8616 2.8653 0.0000 0.0037 13 2.0404 2.0404 0.0000 0.0000 14 2.9332 2.9347 0.0000 0.0016 15 2.7951 2.6525 -0.1507 -0.1425 0.9456 16 2.0239 2.0239 0.0000 0.0000 17 2.8616 2.8643 0.0000 0.0028 18 2.0239 2.0239 0.0000 0.0000 19 2.0404 2.0404 0.0000 0.0000 20 2.9332 2.9344 0.0000 0.0012 21 2.0486 2.0486 0.0000 0.0000 22 2.0439 2.0439 0.0000 0.0000 23 3.2955 3.1274 -0.1726 -0.1681 0.9737 24 2.0486 2.0486 0.0000 0.0000 25 2.0439 2.0439 0.0000 0.0000 26 1.6593 1.8323 0.1545 0.1730 1.1196 27 1.8429 1.9083 0.0645 0.0653 1.0132 28 2.4435 2.1663 -0.2711 -0.2771 1.0223 29 1.7806 1.8577 0.0699 0.0771 1.1030 30 1.6806 1.7610 0.0727 0.0805 1.1060 31 1.8949 1.9018 0.0111 0.0069 0.6184 32 1.7819 1.8574 0.0716 0.0755 1.0547 33 1.8430 1.9107 0.0645 0.0677 1.0500 34 1.6806 1.7639 0.0728 0.0832 1.1441 35 1.7174 1.8138 0.0998 0.0964 0.9659 36 2.4435 2.1649 -0.2711 -0.2786 1.0279 37 1.8412 1.8963 0.0395 0.0550 1.3929 38 1.8124 1.8818 0.0563 0.0694 1.2329 39 2.0203 1.9812 -0.0594 -0.0391 0.6580 40 1.9491 2.0411 0.0924 0.0920 0.9956 41 2.2477 2.2452 0.0000 -0.0024 42 2.0200 1.9826 -0.0592 -0.0374 0.6317 43 1.9494 2.0405 0.0922 0.0911 0.9881 44 2.2476 2.2445 0.0000 -0.0032 45 1.8476 1.8657 0.0172 0.0181 1.0559 46 1.8935 1.9028 0.0111 0.0093 0.8360 47 1.8253 1.8478 0.0190 0.0224 1.1830 48 1.9044 1.9370 0.0297 0.0326 1.0987 49 2.0944 1.9856 -0.1043 -0.1088 1.0428 50 1.8892 1.9204 0.0300 0.0312 1.0396 51 1.9455 1.9771 0.0286 0.0316 1.1051 52 2.1133 2.1119 0.0000 -0.0014 53 2.2237 2.1939 -0.0283 -0.0297 1.0528 54 1.9455 1.9762 0.0286 0.0307 1.0729 55 2.2237 2.1944 -0.0283 -0.0293 1.0353 56 2.1133 2.1123 0.0000 -0.0010 57 1.9319 1.9123 -0.0249 -0.0196 0.7881 58 1.7163 1.8142 0.0997 0.0980 0.9827 59 1.8895 1.8842 -0.0131 -0.0053 0.4004 60 1.9044 1.9367 0.0297 0.0322 1.0850 61 2.0944 1.9871 -0.1043 -0.1073 1.0283 62 1.8892 1.9206 0.0301 0.0314 1.0446 63 1.9120 1.9101 0.0000 -0.0019 64 1.9015 1.9010 0.0000 -0.0005 65 1.8460 1.8804 0.0309 0.0344 1.1158 66 1.8822 1.8829 0.0000 0.0008 67 1.9855 1.9597 -0.0266 -0.0258 0.9712 68 1.9354 1.9291 -0.0038 -0.0063 69 1.8460 1.8800 0.0309 0.0341 1.1030 70 1.9121 1.9111 0.0000 -0.0009 71 1.9015 1.9002 0.0000 -0.0013 72 1.9856 1.9593 -0.0266 -0.0263 0.9868 73 1.9353 1.9297 -0.0038 -0.0056 74 1.8822 1.8829 0.0000 0.0007 75 0.7852 0.4292 -0.3703 -0.3560 0.9614 76 -2.7042 -2.8849 -0.1898 -0.1807 0.9522 77 -0.7855 -0.4293 0.3703 0.3561 0.9617 78 2.7040 2.8844 0.1897 0.1804 0.9511 79 -0.0005 -0.0011 0.0000 -0.0007 80 2.5511 2.3094 -0.2429 -0.2417 0.9953 81 -1.8987 -2.0243 -0.1265 -0.1256 0.9926 82 -2.5520 -2.3102 0.2429 0.2418 0.9957 83 -0.0004 0.0004 0.0000 0.0008 84 1.8330 1.9499 0.1164 0.1169 1.0045 85 1.8980 2.0227 0.1264 0.1247 0.9859 86 -1.8336 -1.9500 -0.1164 -0.1164 1.0001 87 -0.0002 -0.0005 -0.0001 -0.0003 88 -1.6543 -1.8778 -0.2164 -0.2234 1.0324 89 1.0688 1.0671 0.0000 -0.0018 90 0.5013 0.2608 -0.2377 -0.2405 1.0117 91 -3.0587 -3.0775 -0.0213 -0.0188 0.8835 92 2.4310 2.2450 -0.1722 -0.1860 1.0800 93 -1.1290 -1.0933 0.0442 0.0357 0.8072 94 2.9918 3.0556 0.0687 0.0638 0.9274 95 -1.2494 -1.1325 0.1202 0.1169 0.9727 96 0.7637 0.9329 0.1714 0.1692 0.9870 97 1.0512 0.9996 -0.0516 -0.0516 0.9998 98 3.0931 3.0947 -0.0002 0.0015 99 -1.1769 -1.1231 0.0510 0.0538 1.0543 100 -0.7110 -0.8861 -0.1725 -0.1751 1.0153 101 1.3310 1.2090 -0.1211 -0.1220 1.0077 102 -2.9391 -3.0088 -0.0698 -0.0697 0.9983 103 -0.5006 -0.2614 0.2377 0.2392 1.0065 104 3.0594 3.0774 0.0213 0.0180 0.8455 105 1.6552 1.8822 0.2164 0.2270 1.0490 106 -1.0680 -1.0622 0.0000 0.0058 107 -2.2509 -2.1584 0.0825 0.0926 1.1220 108 1.3091 1.1804 -0.1339 -0.1286 0.9609 109 -1.1025 -1.0242 0.0775 0.0783 1.0096 110 -3.0947 -3.0951 0.0012 -0.0003 111 1.2262 1.1487 -0.0755 -0.0776 1.0279 112 -3.0021 -3.0575 -0.0633 -0.0554 0.8747 113 1.2888 1.1548 -0.1396 -0.1340 0.9595 114 -0.6734 -0.8846 -0.2163 -0.2112 0.9765 115 0.6194 0.8381 0.2185 0.2186 1.0005 116 -1.3729 -1.2328 0.1422 0.1401 0.9848 117 2.9481 3.0109 0.0656 0.0628 0.9580 118 -1.0844 -1.0464 0.0426 0.0381 0.8943 119 2.0964 2.1181 0.0240 0.0217 0.9053 120 -3.1190 -3.1193 0.0023 -0.0003 121 0.0618 0.0451 -0.0163 -0.0167 1.0242 122 0.9714 0.9868 0.0186 0.0154 0.8266 123 -2.1310 -2.1320 0.0000 -0.0010 124 -1.0040 -1.0266 -0.0235 -0.0226 0.9599 125 -3.0592 -3.0813 -0.0235 -0.0221 0.9400 126 1.1426 1.1088 -0.0368 -0.0338 0.9193 127 -3.0712 -3.0702 0.0000 0.0010 128 1.1568 1.1583 0.0000 0.0015 129 -0.9245 -0.9348 -0.0133 -0.0102 0.7718 130 1.0121 1.0270 0.0155 0.0150 0.9649 131 -1.0431 -1.0277 0.0155 0.0154 0.9951 132 -3.1245 -3.1207 0.0022 0.0037 133 -0.0001 -0.0011 0.0000 -0.0010 134 -3.0993 -3.1180 -0.0201 -0.0187 0.9286 135 3.0992 3.1164 0.0201 0.0172 0.8535 136 0.0000 -0.0005 0.0000 -0.0005 137 1.2490 1.1262 -0.1248 -0.1228 0.9837 138 3.1191 3.1195 -0.0023 0.0004 139 -0.9713 -0.9855 -0.0186 -0.0142 0.7632 140 -1.9320 -2.0389 -0.1062 -0.1069 1.0066 141 -0.0619 -0.0455 0.0163 0.0164 1.0022 142 2.1309 2.1326 0.0000 0.0017 143 -1.3149 -1.1928 0.1230 0.1220 0.9918 144 0.8319 0.9425 0.1097 0.1105 1.0078 145 2.8871 2.9973 0.1097 0.1101 1.0040 146 0.9248 0.9344 0.0133 0.0097 0.7251 147 3.0716 3.0698 0.0000 -0.0018 148 -1.1564 -1.1586 0.0000 -0.0022 149 3.1247 3.1211 -0.0022 -0.0036 150 -1.0117 -1.0267 -0.0155 -0.0150 0.9693 151 1.0435 1.0281 -0.0155 -0.0154 0.9962 152 -0.0002 0.0006 0.0000 0.0008 153 -2.0995 -2.1047 -0.0043 -0.0052 154 2.0586 2.0749 0.0165 0.0164 0.9922 155 2.0991 2.1051 0.0042 0.0060 156 -0.0003 -0.0002 0.0000 0.0001 157 -2.1254 -2.1037 0.0207 0.0216 1.0426 158 -2.0591 -2.0746 -0.0165 -0.0156 0.9415 159 2.1248 2.1033 -0.0208 -0.0215 1.0354 160 -0.0003 -0.0003 0.0000 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,6) 1.3257 1.2657 1.3817 estimate D2E/DX2 ! ! R2 R(1,7) 1.326 1.2659 1.3817 estimate D2E/DX2 ! ! R3 R(2,3) 1.0818 1.0818 1.0818 estimate D2E/DX2 ! ! R4 R(2,4) 1.5256 1.5349 1.5349 estimate D2E/DX2 ! ! R5 R(2,7) 1.5172 1.5175 1.5175 estimate D2E/DX2 ! ! R6 R(2,10) 1.9216 2.2958 1.5504 estimate D2E/DX2 ! ! R7 R(4,5) 1.0818 1.0818 1.0818 estimate D2E/DX2 ! ! R8 R(4,6) 1.5167 1.5174 1.5174 estimate D2E/DX2 ! ! R9 R(4,13) 1.8729 2.2 1.5504 estimate D2E/DX2 ! ! R10 R(6,8) 1.1894 1.1894 1.1894 estimate D2E/DX2 ! ! R11 R(7,9) 1.1894 1.1894 1.1894 estimate D2E/DX2 ! ! R12 R(10,11) 1.5162 1.5143 1.5143 estimate D2E/DX2 ! ! R13 R(10,14) 1.0798 1.0798 1.0798 estimate D2E/DX2 ! ! R14 R(10,18) 1.553 1.5522 1.5522 estimate D2E/DX2 ! ! R15 R(11,12) 1.4036 1.4791 1.3195 estimate D2E/DX2 ! ! R16 R(11,15) 1.071 1.071 1.071 estimate D2E/DX2 ! ! R17 R(12,13) 1.5157 1.5143 1.5143 estimate D2E/DX2 ! ! R18 R(12,16) 1.071 1.071 1.071 estimate D2E/DX2 ! ! R19 R(13,17) 1.0798 1.0798 1.0798 estimate D2E/DX2 ! ! R20 R(13,21) 1.5528 1.5522 1.5522 estimate D2E/DX2 ! ! R21 R(18,19) 1.0841 1.0841 1.0841 estimate D2E/DX2 ! ! R22 R(18,20) 1.0816 1.0816 1.0816 estimate D2E/DX2 ! ! R23 R(18,21) 1.6549 1.7439 1.5612 estimate D2E/DX2 ! ! R24 R(21,22) 1.084 1.084 1.084 estimate D2E/DX2 ! ! R25 R(21,23) 1.0816 1.0816 1.0816 estimate D2E/DX2 ! ! A1 A(6,1,7) 104.9822 95.0691 112.7771 estimate D2E/DX2 ! ! A2 A(3,2,4) 109.3351 105.5928 112.9798 estimate D2E/DX2 ! ! A3 A(3,2,7) 124.122 140.0 108.9359 estimate D2E/DX2 ! ! A4 A(3,2,10) 106.4375 102.021 110.0289 estimate D2E/DX2 ! ! A5 A(4,2,7) 100.8998 96.2901 104.6258 estimate D2E/DX2 ! ! A6 A(4,2,10) 108.9624 108.5676 109.8443 estimate D2E/DX2 ! ! A7 A(7,2,10) 106.419 102.0953 110.2944 estimate D2E/DX2 ! ! A8 A(2,4,5) 109.476 105.597 112.9856 estimate D2E/DX2 ! ! A9 A(2,4,6) 101.062 96.2926 104.6298 estimate D2E/DX2 ! ! A10 A(2,4,13) 103.9251 98.4014 109.8385 estimate D2E/DX2 ! ! A11 A(5,4,6) 124.0368 140.0 108.9398 estimate D2E/DX2 ! ! A12 A(5,4,13) 108.6472 105.4954 110.0211 estimate D2E/DX2 ! ! A13 A(6,4,13) 107.8195 103.841 110.295 estimate D2E/DX2 ! ! A14 A(1,6,4) 113.5171 115.7552 108.9521 estimate D2E/DX2 ! ! A15 A(1,6,8) 116.9442 111.6752 122.2594 estimate D2E/DX2 ! ! A16 A(4,6,8) 128.6432 128.7833 128.7833 estimate D2E/DX2 ! ! A17 A(1,7,2) 113.5951 115.7381 108.9533 estimate D2E/DX2 ! ! A18 A(1,7,9) 116.9143 111.6931 122.261 estimate D2E/DX2 ! ! A19 A(2,7,9) 128.5991 128.7805 128.7805 estimate D2E/DX2 ! ! A20 A(2,10,11) 106.8975 105.8576 107.8272 estimate D2E/DX2 ! ! A21 A(2,10,14) 109.0205 108.4875 109.7626 estimate D2E/DX2 ! ! A22 A(2,10,18) 105.8694 104.5831 106.7577 estimate D2E/DX2 ! ! A23 A(11,10,14) 110.9846 109.1143 112.5189 estimate D2E/DX2 ! ! A24 A(11,10,18) 113.7687 120.0 108.0487 estimate D2E/DX2 ! ! A25 A(14,10,18) 110.0331 108.2432 111.6866 estimate D2E/DX2 ! ! A26 A(10,11,12) 113.2795 111.4664 114.7477 estimate D2E/DX2 ! ! A27 A(10,11,15) 121.0038 121.0831 121.0831 estimate D2E/DX2 ! ! A28 A(12,11,15) 125.7022 127.4064 124.1691 estimate D2E/DX2 ! ! A29 A(11,12,13) 113.2279 111.4668 114.7496 estimate D2E/DX2 ! ! A30 A(11,12,16) 125.7297 127.4061 124.1678 estimate D2E/DX2 ! ! A31 A(13,12,16) 121.0271 121.0825 121.0825 estimate D2E/DX2 ! ! A32 A(4,13,12) 109.5645 110.6897 107.8342 estimate D2E/DX2 ! ! A33 A(4,13,17) 103.9482 98.3347 109.759 estimate D2E/DX2 ! ! A34 A(4,13,21) 107.9579 108.2589 106.7555 estimate D2E/DX2 ! ! A35 A(12,13,17) 110.963 109.1154 112.521 estimate D2E/DX2 ! ! A36 A(12,13,21) 113.8536 120.0 108.0452 estimate D2E/DX2 ! ! A37 A(17,13,21) 110.0415 108.2424 111.6869 estimate D2E/DX2 ! ! A38 A(10,18,19) 109.4401 109.5486 109.5486 estimate D2E/DX2 ! ! A39 A(10,18,20) 108.9197 108.9502 108.9502 estimate D2E/DX2 ! ! A40 A(10,18,21) 107.7414 105.7683 109.3049 estimate D2E/DX2 ! ! A41 A(19,18,20) 107.8849 107.8409 107.8409 estimate D2E/DX2 ! ! A42 A(19,18,21) 112.2812 113.7607 110.714 estimate D2E/DX2 ! ! A43 A(20,18,21) 110.5281 110.8881 110.4486 estimate D2E/DX2 ! ! A44 A(13,21,18) 107.7164 105.7654 109.3031 estimate D2E/DX2 ! ! A45 A(13,21,22) 109.4999 109.5528 109.5528 estimate D2E/DX2 ! ! A46 A(13,21,23) 108.8737 108.9461 108.9461 estimate D2E/DX2 ! ! A47 A(18,21,22) 112.2612 113.7669 110.7154 estimate D2E/DX2 ! ! A48 A(18,21,23) 110.5614 110.8831 110.4477 estimate D2E/DX2 ! ! A49 A(22,21,23) 107.8824 107.8421 107.8421 estimate D2E/DX2 ! ! D1 D(7,1,6,4) 24.5917 44.9896 2.5545 estimate D2E/DX2 ! ! D2 D(7,1,6,8) -165.2914 -154.9369 -176.6859 estimate D2E/DX2 ! ! D3 D(6,1,7,2) -24.599 -45.0042 -2.5682 estimate D2E/DX2 ! ! D4 D(6,1,7,9) 165.2667 154.9278 176.6698 estimate D2E/DX2 ! ! D5 D(3,2,4,5) -0.0648 -0.0274 -0.0303 estimate D2E/DX2 ! ! D6 D(3,2,4,6) 132.3175 146.1673 118.336 estimate D2E/DX2 ! ! D7 D(3,2,4,13) -115.9837 -108.7878 -123.2871 estimate D2E/DX2 ! ! D8 D(7,2,4,5) -132.362 -146.218 -118.3864 estimate D2E/DX2 ! ! D9 D(7,2,4,6) 0.0203 -0.0233 -0.0201 estimate D2E/DX2 ! ! D10 D(7,2,4,13) 111.7192 105.0216 118.3568 estimate D2E/DX2 ! ! D11 D(10,2,4,5) 115.8894 108.7469 123.2368 estimate D2E/DX2 ! ! D12 D(10,2,4,6) -111.7283 -105.0583 -118.397 estimate D2E/DX2 ! ! D13 D(10,2,4,13) -0.0295 -0.0135 -0.0201 estimate D2E/DX2 ! ! D14 D(3,2,7,1) -107.5889 -94.7869 -119.5885 estimate D2E/DX2 ! ! D15 D(3,2,7,9) 61.1377 61.2381 61.2381 estimate D2E/DX2 ! ! D16 D(4,2,7,1) 14.9435 28.7225 1.4822 estimate D2E/DX2 ! ! D17 D(4,2,7,9) -176.3299 -175.2525 -177.6912 estimate D2E/DX2 ! ! D18 D(10,2,7,1) 128.6299 139.2861 119.5527 estimate D2E/DX2 ! ! D19 D(10,2,7,9) -62.6435 -64.6889 -59.6207 estimate D2E/DX2 ! ! D20 D(3,2,10,11) 175.0701 171.4173 179.2945 estimate D2E/DX2 ! ! D21 D(3,2,10,14) -64.8895 -71.5881 -57.8156 estimate D2E/DX2 ! ! D22 D(3,2,10,18) 53.4505 43.7564 63.3997 estimate D2E/DX2 ! ! D23 D(4,2,10,11) 57.2706 60.2283 54.3116 estimate D2E/DX2 ! ! D24 D(4,2,10,14) 177.311 177.223 177.2014 estimate D2E/DX2 ! ! D25 D(4,2,10,18) -64.349 -67.4325 -61.5832 estimate D2E/DX2 ! ! D26 D(7,2,10,11) -50.77 -40.7354 -60.5023 estimate D2E/DX2 ! ! D27 D(7,2,10,14) 69.2703 76.2592 62.3875 estimate D2E/DX2 ! ! D28 D(7,2,10,18) -172.3897 -168.3962 -176.3971 estimate D2E/DX2 ! ! D29 D(2,4,6,1) -14.977 -28.6831 -1.4478 estimate D2E/DX2 ! ! D30 D(2,4,6,8) 176.3203 175.2892 177.7281 estimate D2E/DX2 ! ! D31 D(5,4,6,1) 107.8436 94.8374 119.6339 estimate D2E/DX2 ! ! D32 D(5,4,6,8) -60.8592 -61.1902 -61.1902 estimate D2E/DX2 ! ! D33 D(13,4,6,1) -123.6646 -128.9689 -119.514 estimate D2E/DX2 ! ! D34 D(13,4,6,8) 67.6326 75.0035 59.6619 estimate D2E/DX2 ! ! D35 D(2,4,13,12) -58.6816 -63.1662 -54.2827 estimate D2E/DX2 ! ! D36 D(2,4,13,17) -177.3336 -177.3153 -177.1774 estimate D2E/DX2 ! ! D37 D(2,4,13,21) 65.814 70.2588 61.6104 estimate D2E/DX2 ! ! D38 D(5,4,13,12) -175.1822 -172.0096 -179.2636 estimate D2E/DX2 ! ! D39 D(5,4,13,17) 66.1658 73.8413 57.8417 estimate D2E/DX2 ! ! D40 D(5,4,13,21) -50.6866 -38.5846 -63.3705 estimate D2E/DX2 ! ! D41 D(6,4,13,12) 48.0172 35.4896 60.533 estimate D2E/DX2 ! ! D42 D(6,4,13,17) -70.6348 -78.6596 -62.3617 estimate D2E/DX2 ! ! D43 D(6,4,13,21) 172.5128 168.9146 176.4261 estimate D2E/DX2 ! ! D44 D(2,10,11,12) -59.9515 -62.1324 -57.2552 estimate D2E/DX2 ! ! D45 D(2,10,11,15) 121.3563 120.1138 122.8588 estimate D2E/DX2 ! ! D46 D(14,10,11,12) -178.7232 -178.7042 -178.4416 estimate D2E/DX2 ! ! D47 D(14,10,11,15) 2.5845 3.5419 1.6724 estimate D2E/DX2 ! ! D48 D(18,10,11,12) 56.5392 55.658 57.7901 estimate D2E/DX2 ! ! D49 D(18,10,11,15) -122.153 -122.0959 -122.0959 estimate D2E/DX2 ! ! D50 D(2,10,18,19) -58.8191 -57.5266 -60.2194 estimate D2E/DX2 ! ! D51 D(2,10,18,20) -176.5453 -175.2797 -177.9725 estimate D2E/DX2 ! ! D52 D(2,10,18,21) 63.5297 65.467 61.2524 estimate D2E/DX2 ! ! D53 D(11,10,18,19) -175.9084 -175.966 -175.966 estimate D2E/DX2 ! ! D54 D(11,10,18,20) 66.3653 66.2809 66.2809 estimate D2E/DX2 ! ! D55 D(11,10,18,21) -53.5596 -52.9724 -54.4942 estimate D2E/DX2 ! ! D56 D(14,10,18,19) 58.8456 57.9885 59.765 estimate D2E/DX2 ! ! D57 D(14,10,18,20) -58.8807 -59.7646 -57.9881 estimate D2E/DX2 ! ! D58 D(14,10,18,21) -178.8057 -179.0179 -178.7632 estimate D2E/DX2 ! ! D59 D(10,11,12,13) -0.0656 -0.0085 -0.0059 estimate D2E/DX2 ! ! D60 D(10,11,12,16) -178.647 -177.5766 -179.8821 estimate D2E/DX2 ! ! D61 D(15,11,12,13) 178.554 177.5698 179.8761 estimate D2E/DX2 ! ! D62 D(15,11,12,16) -0.0274 0.0016 -0.0001 estimate D2E/DX2 ! ! D63 D(11,12,13,4) 64.5256 71.5609 57.2577 estimate D2E/DX2 ! ! D64 D(11,12,13,17) 178.7369 178.7114 178.4458 estimate D2E/DX2 ! ! D65 D(11,12,13,21) -56.466 -55.6509 -57.7868 estimate D2E/DX2 ! ! D66 D(16,12,13,4) -116.8183 -110.6946 -122.8619 estimate D2E/DX2 ! ! D67 D(16,12,13,17) -2.6069 -3.5441 -1.6738 estimate D2E/DX2 ! ! D68 D(16,12,13,21) 122.1902 122.0936 122.0936 estimate D2E/DX2 ! ! D69 D(4,13,21,18) -68.3451 -75.3357 -61.2396 estimate D2E/DX2 ! ! D70 D(4,13,21,22) 53.9998 47.666 60.2355 estimate D2E/DX2 ! ! D71 D(4,13,21,23) 171.7305 165.4206 177.9901 estimate D2E/DX2 ! ! D72 D(12,13,21,18) 53.5392 52.9857 54.5124 estimate D2E/DX2 ! ! D73 D(12,13,21,22) 175.8841 175.9874 175.9874 estimate D2E/DX2 ! ! D74 D(12,13,21,23) -66.3852 -66.258 -66.258 estimate D2E/DX2 ! ! D75 D(17,13,21,18) 178.8276 179.0321 178.7817 estimate D2E/DX2 ! ! D76 D(17,13,21,22) -58.8275 -57.9662 -59.7432 estimate D2E/DX2 ! ! D77 D(17,13,21,23) 58.9033 59.7884 58.0114 estimate D2E/DX2 ! ! D78 D(10,18,21,13) 0.0346 -0.0095 -0.0133 estimate D2E/DX2 ! ! D79 D(10,18,21,22) -120.5902 -120.2948 -120.7824 estimate D2E/DX2 ! ! D80 D(10,18,21,23) 118.8849 117.9471 119.8375 estimate D2E/DX2 ! ! D81 D(19,18,21,13) 120.6138 120.2689 120.7509 estimate D2E/DX2 ! ! D82 D(19,18,21,22) -0.0109 -0.0164 -0.0182 estimate D2E/DX2 ! ! D83 D(19,18,21,23) -120.5359 -121.7745 -119.3983 estimate D2E/DX2 ! ! D84 D(20,18,21,13) -118.8676 -117.9753 -119.8708 estimate D2E/DX2 ! ! D85 D(20,18,21,22) 120.5077 121.7395 119.3601 estimate D2E/DX2 ! ! D86 D(20,18,21,23) -0.0172 -0.0187 -0.02 estimate D2E/DX2 ! -------------------------------------------------------------------------------- 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 -2.303389 -0.082182 -0.024206 2 6 0 -0.240812 0.710113 0.863987 3 1 0 -0.046740 1.062992 1.868026 4 6 0 -0.215571 -0.815179 0.850969 5 1 0 -0.008651 -1.181003 1.847769 6 6 0 -1.486235 -1.120693 0.081325 7 6 0 -1.522484 0.982378 0.099020 8 8 0 -1.910298 -2.177276 -0.262752 9 8 0 -1.983388 2.028915 -0.227965 10 6 0 1.195134 1.367732 -0.230548 11 6 0 1.000888 0.777598 -1.613660 12 6 0 1.023193 -0.625819 -1.626137 13 6 0 1.238051 -1.232492 -0.253830 14 1 0 1.149462 2.446112 -0.260350 15 1 0 0.884476 1.408469 -2.471240 16 1 0 0.926277 -1.245155 -2.494484 17 1 0 1.226935 -2.311107 -0.302254 18 6 0 2.504875 0.909804 0.467070 19 1 0 2.537805 1.312736 1.472917 20 1 0 3.350126 1.307677 -0.077974 21 6 0 2.531930 -0.744837 0.452762 22 1 0 2.578490 -1.163453 1.451637 23 1 0 3.389242 -1.105978 -0.098983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.381353 0.000000 3 H 3.159815 1.081796 0.000000 4 C 2.379537 1.525556 2.142530 0.000000 5 H 3.158721 2.144306 2.244410 1.081783 0.000000 6 C 1.325662 2.348508 3.167479 1.516666 2.303740 7 C 1.326004 1.517230 2.305146 2.346201 3.167023 8 O 2.144957 3.520474 4.302603 2.442904 3.010501 9 O 2.144913 2.442983 3.012771 3.518259 4.302538 10 C 3.792689 1.921564 2.457465 2.815114 3.502078 11 C 3.766142 2.772202 3.647069 3.176650 4.103264 12 C 3.732006 3.095664 4.025669 2.776049 3.666191 13 C 3.730648 2.685194 3.379676 1.872898 2.444102 14 H 4.286049 2.492125 2.806048 3.705990 4.352167 15 H 4.286315 3.588553 4.451488 4.146298 5.114380 16 H 4.229128 4.057647 5.030487 3.561005 4.442226 17 H 4.184328 3.555583 4.209146 2.376668 2.725143 18 C 4.934044 2.781406 2.914942 3.244037 3.549031 19 H 5.255886 2.907690 2.626473 3.534957 3.583809 20 H 5.822098 3.760213 3.922433 4.252487 4.602543 21 C 4.903766 3.158177 3.452645 2.777099 2.931013 22 H 5.213444 3.435702 3.467315 2.879040 2.617351 23 H 5.784444 4.171665 4.514369 3.739205 3.916778 6 7 8 9 10 6 C 0.000000 7 C 2.103458 0.000000 8 O 1.189364 3.203856 0.000000 9 O 3.203568 1.189366 4.206970 0.000000 10 C 3.671412 2.764519 4.712943 3.246563 0.000000 11 C 3.558407 3.056569 4.362480 3.520205 1.516241 12 C 3.075314 3.470294 3.587647 4.247591 2.439565 13 C 2.747101 3.556783 3.287065 4.584224 2.600682 14 H 4.448116 3.067729 5.544173 3.160672 1.079758 15 H 4.304941 3.547006 5.054280 3.693492 2.262492 16 H 3.531359 4.205306 3.727685 4.931815 3.467690 17 H 2.987559 4.308987 3.140335 5.398841 3.679675 18 C 4.494516 4.044794 5.436585 4.677605 1.552994 19 H 4.904182 4.299149 5.914250 4.883349 2.169697 20 H 5.414124 4.886663 6.312773 5.384148 2.161220 21 C 4.052762 4.421163 4.721994 5.342770 2.591696 22 H 4.289705 4.822049 4.910823 5.815755 3.339209 23 H 4.878832 5.340926 5.409217 6.221683 3.309178 11 12 13 14 15 11 C 0.000000 12 C 1.403649 0.000000 13 C 2.438410 1.515732 0.000000 14 H 2.153477 3.364235 3.679676 0.000000 15 H 1.070978 2.207208 3.466496 2.456615 0.000000 16 H 2.207476 1.070980 2.262277 4.320489 2.654055 17 H 3.363180 2.152759 1.079759 4.758034 4.319377 18 C 2.570777 2.989152 2.591133 2.174058 3.392348 19 H 3.489333 3.956789 3.339042 2.493241 4.277737 20 H 2.856262 3.398504 3.308209 2.484394 3.437631 21 C 2.988645 2.571434 1.552804 3.549916 3.987558 22 H 3.956331 3.490084 2.170290 4.242874 4.987327 23 H 3.397991 2.856735 2.160464 4.202380 4.268946 16 17 18 19 20 16 H 0.000000 17 H 2.456120 0.000000 18 C 3.988311 3.549543 0.000000 19 H 4.987996 4.242859 1.084051 0.000000 20 H 4.269838 4.201647 1.081584 1.750758 0.000000 21 C 3.393332 2.173996 1.654924 2.296597 2.272431 22 H 4.278827 2.493981 2.296342 2.476615 3.006928 23 H 3.438604 2.483793 2.272860 3.007655 2.414063 21 22 23 21 C 0.000000 22 H 1.084047 0.000000 23 H 1.081586 1.750727 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 2.331985 0.071953 -0.030423 2 6 0 0.236353 0.720981 -0.956672 3 1 0 0.035735 1.054068 -1.966170 4 6 0 0.311390 -0.802545 -0.933002 5 1 0 0.145156 -1.187385 -1.930257 6 6 0 1.586796 -1.018821 -0.141270 7 6 0 1.484776 1.081912 -0.173629 8 8 0 2.073886 -2.042986 0.217082 9 8 0 1.870423 2.158572 0.152975 10 6 0 -1.257292 1.289233 0.110344 11 6 0 -1.047009 0.721771 1.500580 12 6 0 -0.977060 -0.679958 1.522872 13 6 0 -1.129281 -1.307967 0.151786 14 1 0 -1.283211 2.368441 0.133047 15 1 0 -0.986275 1.364244 2.355292 16 1 0 -0.853633 -1.286165 2.397101 17 1 0 -1.047955 -2.383180 0.208193 18 6 0 -2.522584 0.741612 -0.604456 19 1 0 -2.565699 1.135259 -1.613590 20 1 0 -3.400903 1.086243 -0.075674 21 6 0 -2.440862 -0.911090 -0.578588 22 1 0 -2.443594 -1.338043 -1.575013 23 1 0 -3.281347 -1.324560 -0.037797 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3119448 0.8068837 0.6401169 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.0541826962 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.118644226858E-01 A.U. after 15 cycles NFock= 14 Conv=0.29D-08 -V/T= 0.9997 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.61418 -1.47772 -1.42310 -1.40164 -1.21911 Alpha occ. eigenvalues -- -1.15759 -1.15115 -0.96519 -0.87917 -0.86950 Alpha occ. eigenvalues -- -0.85956 -0.81267 -0.68667 -0.68124 -0.67478 Alpha occ. eigenvalues -- -0.64619 -0.64267 -0.60302 -0.58771 -0.55759 Alpha occ. eigenvalues -- -0.55187 -0.54035 -0.53067 -0.51257 -0.50356 Alpha occ. eigenvalues -- -0.48319 -0.47888 -0.46413 -0.45740 -0.43417 Alpha occ. eigenvalues -- -0.42812 -0.42511 -0.39272 -0.37280 Alpha virt. eigenvalues -- 0.00073 0.01711 0.02053 0.05947 0.06804 Alpha virt. eigenvalues -- 0.07433 0.10096 0.11012 0.11718 0.11922 Alpha virt. eigenvalues -- 0.12052 0.12639 0.12920 0.14086 0.14521 Alpha virt. eigenvalues -- 0.14534 0.15115 0.15333 0.15797 0.16305 Alpha virt. eigenvalues -- 0.16619 0.16743 0.16986 0.18000 0.19406 Alpha virt. eigenvalues -- 0.19882 0.22718 0.23390 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 6.200621 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.198290 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.847807 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.193861 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.843927 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.685928 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 3.688345 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 6.259029 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.259919 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.044024 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.164579 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.164979 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.048664 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.887476 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.847430 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.846732 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.894021 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.149706 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.908902 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.905578 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 4.145989 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.909330 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.904864 Mulliken charges: 1 1 O -0.200621 2 C -0.198290 3 H 0.152193 4 C -0.193861 5 H 0.156073 6 C 0.314072 7 C 0.311655 8 O -0.259029 9 O -0.259919 10 C -0.044024 11 C -0.164579 12 C -0.164979 13 C -0.048664 14 H 0.112524 15 H 0.152570 16 H 0.153268 17 H 0.105979 18 C -0.149706 19 H 0.091098 20 H 0.094422 21 C -0.145989 22 H 0.090670 23 H 0.095136 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.200621 2 C -0.046097 4 C -0.037788 6 C 0.314072 7 C 0.311655 8 O -0.259029 9 O -0.259919 10 C 0.068500 11 C -0.012009 12 C -0.011711 13 C 0.057315 18 C 0.035814 21 C 0.039818 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.1821 Y= -0.1828 Z= -1.6221 Tot= 5.4331 N-N= 4.670541826962D+02 E-N=-8.359701322743D+02 KE=-4.718995911438D+01 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 -0.080945417 -0.001312750 -0.031645766 2 6 0.056739640 -0.011108593 -0.064966904 3 1 -0.003790959 0.020672791 0.005305712 4 6 0.067776318 0.031730845 -0.072991973 5 1 -0.002231306 -0.021022092 0.004513001 6 6 0.073786962 -0.058979622 0.063414890 7 6 0.072122802 0.060888084 0.065803636 8 8 -0.028890008 -0.083120496 -0.032927041 9 8 -0.032267140 0.082754242 -0.031890453 10 6 -0.019289623 -0.048342519 0.011677113 11 6 0.009514887 -0.076054722 0.052260504 12 6 0.006066422 0.076591986 0.053583495 13 6 -0.026527178 0.030235813 0.017479769 14 1 -0.010555892 0.018079436 0.006853386 15 1 -0.003338630 0.008190535 -0.009975424 16 1 -0.002924348 -0.008174535 -0.009948739 17 1 -0.004615298 -0.020965069 0.002622904 18 6 -0.050927367 -0.069365289 -0.022324415 19 1 -0.001243461 0.000262301 0.020608732 20 1 0.018157197 0.002994082 -0.013616171 21 6 -0.053458168 0.068842561 -0.020674567 22 1 -0.001223976 -0.000672053 0.020592525 23 1 0.018064543 -0.002124936 -0.013754213 ------------------------------------------------------------------- Cartesian Forces: Max 0.083120496 RMS 0.040321359 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.099629792 RMS 0.022027298 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 -- first step. ITU= 0 LST/QST climbing along tangent vector Eigenvalues --- 0.00365 0.00603 0.00953 0.00982 0.01057 Eigenvalues --- 0.01294 0.01573 0.02046 0.02930 0.03068 Eigenvalues --- 0.03240 0.03497 0.04343 0.04501 0.04578 Eigenvalues --- 0.04774 0.04960 0.05083 0.05139 0.05547 Eigenvalues --- 0.06206 0.06846 0.07066 0.07431 0.07459 Eigenvalues --- 0.07635 0.08245 0.09046 0.09225 0.09700 Eigenvalues --- 0.10341 0.12533 0.12932 0.15160 0.15993 Eigenvalues --- 0.15995 0.19001 0.19368 0.21525 0.24407 Eigenvalues --- 0.24556 0.25302 0.25718 0.27145 0.28072 Eigenvalues --- 0.28787 0.29912 0.30603 0.35509 0.35510 Eigenvalues --- 0.35778 0.35780 0.35803 0.35804 0.36024 Eigenvalues --- 0.36024 0.37107 0.37107 0.40507 0.54212 Eigenvalues --- 0.56934 1.10353 1.103541000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: D86 D83 D85 D82 D84 1 0.20547 0.20369 0.20325 0.20147 0.19024 D80 D81 D79 D78 D54 1 0.19015 0.18845 0.18794 0.17492 -0.14015 QST in optimization variable space. Eigenvectors 1 and 27 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.07173 -0.07173 -0.13442 0.08245 2 R2 0.07140 -0.07140 -0.00096 0.00603 3 R3 0.00000 0.00000 0.00196 0.00953 4 R4 -0.00045 0.00045 0.00376 0.00982 5 R5 -0.00010 0.00010 0.00026 0.01057 6 R6 -0.45956 0.45956 -0.00058 0.01294 7 R7 0.00000 0.00000 0.00035 0.01573 8 R8 0.00003 -0.00003 -0.00037 0.02046 9 R9 -0.40008 0.40008 -0.00265 0.02930 10 R10 0.00000 0.00000 0.00481 0.03068 11 R11 0.00000 0.00000 -0.00345 0.03240 12 R12 -0.00002 0.00002 -0.00141 0.03497 13 R13 0.00000 0.00000 -0.00098 0.04343 14 R14 0.00011 -0.00011 -0.00692 0.04501 15 R15 -0.09825 0.09825 0.00274 0.04578 16 R16 0.00000 0.00000 -0.00007 0.04774 17 R17 0.00006 -0.00006 0.00150 0.04960 18 R18 0.00000 0.00000 0.00659 0.05083 19 R19 0.00000 0.00000 -0.00507 0.05139 20 R20 0.00002 -0.00002 0.00001 0.05547 21 R21 0.00000 0.00000 -0.01479 0.06206 22 R22 0.00000 0.00000 -0.00739 0.06846 23 R23 -0.11237 0.11237 -0.00619 0.07066 24 R24 0.00000 0.00000 -0.00110 0.07431 25 R25 0.00000 0.00000 -0.00375 0.07459 26 A1 0.10094 -0.10094 -0.00097 0.07635 27 A2 0.04229 -0.04229 0.00049 0.00365 28 A3 -0.17684 0.17684 -0.00160 0.09046 29 A4 0.04590 -0.04590 -0.00196 0.09225 30 A5 0.04767 -0.04767 -0.03087 0.09700 31 A6 0.00716 -0.00716 0.00130 0.10341 32 A7 0.04688 -0.04688 -0.01050 0.12533 33 A8 0.04222 -0.04222 -0.00375 0.12932 34 A9 0.04756 -0.04756 -0.00233 0.15160 35 A10 0.06469 -0.06469 -0.00155 0.15993 36 A11 -0.17649 0.17649 0.00029 0.15995 37 A12 0.02595 -0.02595 -0.00105 0.19001 38 A13 0.03676 -0.03676 -0.02411 0.19368 39 A14 -0.03836 0.03836 0.02705 0.21525 40 A15 0.06017 -0.06017 0.00619 0.24407 41 A16 -0.00017 0.00017 0.00020 0.24556 42 A17 -0.03837 0.03837 0.01394 0.25302 43 A18 0.06013 -0.06013 -0.00057 0.25718 44 A19 -0.00013 0.00013 -0.01706 0.27145 45 A20 0.01124 -0.01124 -0.00082 0.28072 46 A21 0.00725 -0.00725 -0.00018 0.28787 47 A22 0.01224 -0.01224 -0.03422 0.29912 48 A23 0.01937 -0.01937 0.00204 0.30603 49 A24 -0.06793 0.06793 0.00959 0.35509 50 A25 0.01966 -0.01966 0.00959 0.35510 51 A26 0.01876 -0.01876 0.00549 0.35778 52 A27 -0.00003 0.00003 0.00542 0.35780 53 A28 -0.01845 0.01845 0.01102 0.35803 54 A29 0.01885 -0.01885 0.01108 0.35804 55 A30 -0.01850 0.01850 0.01044 0.36024 56 A31 -0.00007 0.00007 0.00916 0.36024 57 A32 -0.01606 0.01606 0.00653 0.37107 58 A33 0.06470 -0.06470 0.00659 0.37107 59 A34 -0.00860 0.00860 -0.02788 0.40507 60 A35 0.01936 -0.01936 0.06567 0.54212 61 A36 -0.06802 0.06802 0.00129 0.56934 62 A37 0.01964 -0.01964 0.04704 1.10353 63 A38 0.00000 0.00000 0.04683 1.10354 64 A39 -0.00005 0.00005 0.000001000.00000 65 A40 0.02027 -0.02027 0.000001000.00000 66 A41 0.00000 0.00000 0.000001000.00000 67 A42 -0.01741 0.01741 0.000001000.00000 68 A43 -0.00253 0.00253 0.000001000.00000 69 A44 0.02018 -0.02018 0.000001000.00000 70 A45 -0.00003 0.00003 0.000001000.00000 71 A46 0.00004 -0.00004 0.000001000.00000 72 A47 -0.01733 0.01733 0.000001000.00000 73 A48 -0.00255 0.00255 0.000001000.00000 74 A49 -0.00001 0.00001 0.000001000.00000 75 D1 -0.24102 0.24102 0.000001000.00000 76 D2 -0.12326 0.12326 0.000001000.00000 77 D3 0.24120 -0.24120 0.000001000.00000 78 D4 0.12315 -0.12315 0.000001000.00000 79 D5 -0.00028 0.00028 0.000001000.00000 80 D6 -0.15821 0.15821 0.000001000.00000 81 D7 -0.08228 0.08228 0.000001000.00000 82 D8 0.15785 -0.15785 0.000001000.00000 83 D9 -0.00008 0.00008 0.000001000.00000 84 D10 0.07585 -0.07585 0.000001000.00000 85 D11 0.08196 -0.08196 0.000001000.00000 86 D12 -0.07597 0.07597 0.000001000.00000 87 D13 -0.00004 0.00004 0.000001000.00000 88 D14 -0.14133 0.14133 0.000001000.00000 89 D15 0.00007 -0.00007 0.000001000.00000 90 D16 -0.15577 0.15577 0.000001000.00000 91 D17 -0.01436 0.01436 0.000001000.00000 92 D18 -0.11264 0.11264 0.000001000.00000 93 D19 0.02877 -0.02877 0.000001000.00000 94 D20 0.04474 -0.04474 0.000001000.00000 95 D21 0.07827 -0.07827 0.000001000.00000 96 D22 0.11170 -0.11170 0.000001000.00000 97 D23 -0.03364 0.03364 0.000001000.00000 98 D24 -0.00011 0.00011 0.000001000.00000 99 D25 0.03332 -0.03332 0.000001000.00000 100 D26 -0.11237 0.11237 0.000001000.00000 101 D27 -0.07884 0.07884 0.000001000.00000 102 D28 -0.04541 0.04541 0.000001000.00000 103 D29 0.15593 -0.15593 0.000001000.00000 104 D30 0.01476 -0.01476 0.000001000.00000 105 D31 0.14045 -0.14045 0.000001000.00000 106 D32 -0.00071 0.00071 0.000001000.00000 107 D33 0.05412 -0.05412 0.000001000.00000 108 D34 -0.08705 0.08705 0.000001000.00000 109 D35 0.05065 -0.05065 0.000001000.00000 110 D36 0.00081 -0.00081 0.000001000.00000 111 D37 -0.04942 0.04942 0.000001000.00000 112 D38 -0.04166 0.04166 0.000001000.00000 113 D39 -0.09150 0.09150 0.000001000.00000 114 D40 -0.14173 0.14173 0.000001000.00000 115 D41 0.14297 -0.14297 0.000001000.00000 116 D42 0.09313 -0.09313 0.000001000.00000 117 D43 0.04290 -0.04290 0.000001000.00000 118 D44 0.02776 -0.02776 0.000001000.00000 119 D45 0.01568 -0.01568 0.000001000.00000 120 D46 0.00143 -0.00143 0.000001000.00000 121 D47 -0.01066 0.01066 0.000001000.00000 122 D48 0.01205 -0.01205 0.000001000.00000 123 D49 -0.00003 0.00003 0.000001000.00000 124 D50 -0.01541 0.01541 0.000001000.00000 125 D51 -0.01538 0.01538 0.000001000.00000 126 D52 -0.02406 0.02406 0.000001000.00000 127 D53 0.00003 -0.00003 0.000001000.00000 128 D54 0.00006 -0.00006 0.000001000.00000 129 D55 -0.00863 0.00863 0.000001000.00000 130 D56 0.01008 -0.01008 0.000001000.00000 131 D57 0.01011 -0.01011 0.000001000.00000 132 D58 0.00143 -0.00143 0.000001000.00000 133 D59 0.00003 -0.00003 0.000001000.00000 134 D60 -0.01305 0.01305 0.000001000.00000 135 D61 0.01310 -0.01310 0.000001000.00000 136 D62 0.00002 -0.00002 0.000001000.00000 137 D63 -0.08120 0.08120 0.000001000.00000 138 D64 -0.00139 0.00139 0.000001000.00000 139 D65 -0.01215 0.01215 0.000001000.00000 140 D66 -0.06912 0.06912 0.000001000.00000 141 D67 0.01069 -0.01069 0.000001000.00000 142 D68 -0.00007 0.00007 0.000001000.00000 143 D69 0.08006 -0.08006 0.000001000.00000 144 D70 0.07143 -0.07143 0.000001000.00000 145 D71 0.07142 -0.07142 0.000001000.00000 146 D72 0.00869 -0.00869 0.000001000.00000 147 D73 0.00006 -0.00006 0.000001000.00000 148 D74 0.00005 -0.00005 0.000001000.00000 149 D75 -0.00152 0.00152 0.000001000.00000 150 D76 -0.01014 0.01014 0.000001000.00000 151 D77 -0.01015 0.01015 0.000001000.00000 152 D78 -0.00007 0.00007 0.000001000.00000 153 D79 -0.00281 0.00281 0.000001000.00000 154 D80 0.01071 -0.01071 0.000001000.00000 155 D81 0.00273 -0.00273 0.000001000.00000 156 D82 -0.00001 0.00001 0.000001000.00000 157 D83 0.01351 -0.01351 0.000001000.00000 158 D84 -0.01081 0.01081 0.000001000.00000 159 D85 -0.01355 0.01355 0.000001000.00000 160 D86 -0.00003 0.00003 0.000001000.00000 RFO step: Lambda0=1.818204201D-01 Lambda=-3.90689062D-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)= 0.02902278 RMS(Int)= 0.00124013 Iteration 2 RMS(Cart)= 0.00119080 RMS(Int)= 0.00063790 Iteration 3 RMS(Cart)= 0.00000126 RMS(Int)= 0.00063789 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00063789 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50514 0.09963 0.00000 -0.00554 -0.00591 2.49923 R2 2.50578 0.09867 0.00000 -0.00569 -0.00620 2.49958 R3 2.04430 0.01099 0.00000 0.00489 0.00489 2.04919 R4 2.88288 0.02842 0.00000 0.01265 0.01420 2.89709 R5 2.86715 -0.00093 0.00000 -0.00197 -0.00196 2.86519 R6 3.63123 -0.08184 0.00000 0.17594 0.17601 3.80724 R7 2.04427 0.01084 0.00000 0.00483 0.00483 2.04910 R8 2.86608 0.00035 0.00000 -0.00112 -0.00093 2.86515 R9 3.53927 -0.08007 0.00000 0.14261 0.14307 3.68233 R10 2.24757 0.09367 0.00000 0.01448 0.01448 2.26205 R11 2.24758 0.09409 0.00000 0.01455 0.01455 2.26212 R12 2.86528 -0.03672 0.00000 -0.02124 -0.02156 2.84372 R13 2.04045 0.01831 0.00000 0.00810 0.00810 2.04855 R14 2.93473 -0.03775 0.00000 -0.02070 -0.02079 2.91394 R15 2.65251 -0.06109 0.00000 0.02342 0.02269 2.67521 R16 2.02385 0.01318 0.00000 0.00567 0.00567 2.02953 R17 2.86432 -0.03704 0.00000 -0.02159 -0.02184 2.84248 R18 2.02386 0.01306 0.00000 0.00562 0.00562 2.02948 R19 2.04045 0.02087 0.00000 0.00923 0.00923 2.04968 R20 2.93438 -0.03788 0.00000 -0.02096 -0.02102 2.91336 R21 2.04856 0.01918 0.00000 0.00860 0.00860 2.05716 R22 2.04390 0.02215 0.00000 0.00985 0.00985 2.05375 R23 3.12735 -0.07140 0.00000 0.01139 0.01113 3.13849 R24 2.04855 0.01918 0.00000 0.00860 0.00860 2.05715 R25 2.04390 0.02204 0.00000 0.00981 0.00981 2.05371 A1 1.83229 0.00524 0.00000 -0.04257 -0.04625 1.78604 A2 1.90826 0.00065 0.00000 -0.02014 -0.02103 1.88723 A3 2.16634 -0.01456 0.00000 0.09741 0.09812 2.26446 A4 1.85769 0.00552 0.00000 -0.03338 -0.03382 1.82387 A5 1.76103 0.02590 0.00000 -0.01426 -0.01571 1.74532 A6 1.90175 -0.00976 0.00000 -0.00665 -0.00630 1.89545 A7 1.85736 -0.00840 0.00000 -0.02996 -0.02984 1.82753 A8 1.91072 -0.00023 0.00000 -0.02221 -0.02331 1.88741 A9 1.76387 0.02278 0.00000 -0.01626 -0.01790 1.74597 A10 1.81383 -0.00268 0.00000 -0.03439 -0.03410 1.77974 A11 2.16485 -0.01380 0.00000 0.09758 0.09855 2.26340 A12 1.89625 0.00296 0.00000 -0.02280 -0.02439 1.87186 A13 1.88181 -0.00657 0.00000 -0.02278 -0.02359 1.85821 A14 1.98125 -0.02481 0.00000 0.00094 -0.00205 1.97920 A15 2.04106 0.01475 0.00000 -0.02139 -0.02093 2.02013 A16 2.24525 0.01172 0.00000 0.00926 0.00983 2.25508 A17 1.98261 -0.02638 0.00000 -0.00030 -0.00344 1.97917 A18 2.04054 0.01530 0.00000 -0.02065 -0.02002 2.02052 A19 2.24448 0.01288 0.00000 0.01030 0.01104 2.25552 A20 1.86571 -0.00240 0.00000 -0.00965 -0.00967 1.85605 A21 1.90277 -0.00857 0.00000 -0.01356 -0.01332 1.88945 A22 1.84777 0.00502 0.00000 -0.01114 -0.01151 1.83626 A23 1.93705 0.00965 0.00000 -0.00286 -0.00340 1.93364 A24 1.98564 -0.00739 0.00000 0.03852 0.03885 2.02449 A25 1.92044 0.00292 0.00000 -0.00396 -0.00428 1.91616 A26 1.97710 0.00603 0.00000 -0.00788 -0.00824 1.96886 A27 2.11192 -0.00352 0.00000 -0.00173 -0.00155 2.11036 A28 2.19392 -0.00257 0.00000 0.00952 0.00971 2.20363 A29 1.97620 0.00539 0.00000 -0.00859 -0.00888 1.96732 A30 2.19440 -0.00209 0.00000 0.01003 0.01017 2.20457 A31 2.11232 -0.00337 0.00000 -0.00155 -0.00141 2.11092 A32 1.91226 -0.00384 0.00000 0.00433 0.00390 1.91616 A33 1.81424 -0.00402 0.00000 -0.04076 -0.04070 1.77353 A34 1.88422 0.00386 0.00000 -0.00114 -0.00193 1.88229 A35 1.93667 0.00883 0.00000 -0.00432 -0.00477 1.93190 A36 1.98712 -0.00668 0.00000 0.04085 0.04104 2.02816 A37 1.92059 0.00192 0.00000 -0.00627 -0.00663 1.91395 A38 1.91009 -0.00008 0.00000 0.00034 0.00054 1.91063 A39 1.90101 -0.00008 0.00000 0.00139 0.00143 1.90244 A40 1.88044 0.00620 0.00000 -0.00616 -0.00659 1.87385 A41 1.88295 0.00383 0.00000 0.00554 0.00547 1.88842 A42 1.95968 -0.00377 0.00000 0.00195 0.00192 1.96160 A43 1.92908 -0.00606 0.00000 -0.00306 -0.00280 1.92628 A44 1.88001 0.00606 0.00000 -0.00656 -0.00696 1.87305 A45 1.91113 0.00041 0.00000 0.00154 0.00160 1.91273 A46 1.90021 -0.00057 0.00000 0.00025 0.00041 1.90062 A47 1.95933 -0.00388 0.00000 0.00129 0.00136 1.96068 A48 1.92966 -0.00584 0.00000 -0.00216 -0.00201 1.92765 A49 1.88290 0.00384 0.00000 0.00563 0.00556 1.88847 D1 0.42921 -0.00880 0.00000 0.14550 0.14403 0.57324 D2 -2.88488 0.00142 0.00000 0.08557 0.08515 -2.79973 D3 -0.42933 0.00828 0.00000 -0.14666 -0.14513 -0.57447 D4 2.88445 -0.00285 0.00000 -0.08957 -0.08913 2.79531 D5 -0.00113 0.00027 0.00000 0.00042 0.00043 -0.00070 D6 2.30938 -0.00163 0.00000 0.09500 0.09433 2.40371 D7 -2.02430 -0.00167 0.00000 0.05427 0.05384 -1.97046 D8 -2.31015 0.00065 0.00000 -0.09631 -0.09571 -2.40586 D9 0.00035 -0.00124 0.00000 -0.00172 -0.00180 -0.00145 D10 1.94987 -0.00128 0.00000 -0.04246 -0.04230 1.90757 D11 2.02265 0.00179 0.00000 -0.05432 -0.05390 1.96875 D12 -1.95003 -0.00011 0.00000 0.04026 0.04001 -1.91002 D13 -0.00051 -0.00015 0.00000 -0.00048 -0.00049 -0.00100 D14 -1.87778 -0.01877 0.00000 0.07006 0.06990 -1.80788 D15 1.06705 -0.00651 0.00000 0.00090 0.00052 1.06757 D16 0.26081 -0.00349 0.00000 0.09348 0.09353 0.35434 D17 -3.07754 0.00877 0.00000 0.02431 0.02415 -3.05338 D18 2.24502 -0.00652 0.00000 0.07021 0.07118 2.31620 D19 -1.09333 0.00574 0.00000 0.00104 0.00180 -1.09153 D20 3.05555 -0.00232 0.00000 -0.02635 -0.02610 3.02945 D21 -1.13254 0.00310 0.00000 -0.04276 -0.04263 -1.17517 D22 0.93289 0.00490 0.00000 -0.06038 -0.06026 0.87263 D23 0.99956 -0.00107 0.00000 0.01891 0.01884 1.01840 D24 3.09466 0.00435 0.00000 0.00251 0.00231 3.09697 D25 -1.12310 0.00615 0.00000 -0.01512 -0.01532 -1.13843 D26 -0.88610 -0.02259 0.00000 0.05166 0.05223 -0.83387 D27 1.20900 -0.01717 0.00000 0.03525 0.03570 1.24469 D28 -3.00877 -0.01538 0.00000 0.01763 0.01807 -2.99070 D29 -0.26140 0.00579 0.00000 -0.09031 -0.09020 -0.35159 D30 3.07737 -0.00556 0.00000 -0.01794 -0.01755 3.05982 D31 1.88223 0.01743 0.00000 -0.07085 -0.07141 1.81081 D32 -1.06219 0.00609 0.00000 0.00151 0.00124 -1.06096 D33 -2.15836 0.00156 0.00000 -0.03883 -0.03948 -2.19784 D34 1.18041 -0.00979 0.00000 0.03354 0.03317 1.21358 D35 -1.02419 0.00198 0.00000 -0.02768 -0.02756 -1.05175 D36 -3.09506 -0.00428 0.00000 -0.00268 -0.00243 -3.09749 D37 1.14867 -0.00621 0.00000 0.02491 0.02500 1.17367 D38 -3.05751 0.00227 0.00000 0.02513 0.02443 -3.03308 D39 1.15481 -0.00399 0.00000 0.05013 0.04955 1.20436 D40 -0.88465 -0.00593 0.00000 0.07772 0.07699 -0.80766 D41 0.83806 0.02381 0.00000 -0.06791 -0.06793 0.77013 D42 -1.23281 0.01755 0.00000 -0.04290 -0.04280 -1.27561 D43 3.01092 0.01561 0.00000 -0.01531 -0.01537 2.99555 D44 -1.04635 -0.00757 0.00000 -0.01671 -0.01610 -1.06245 D45 2.11807 -0.00468 0.00000 -0.01308 -0.01270 2.10537 D46 -3.11931 -0.00116 0.00000 0.00708 0.00745 -3.11185 D47 0.04511 0.00173 0.00000 0.01071 0.01085 0.05596 D48 0.98680 -0.00709 0.00000 -0.01507 -0.01484 0.97195 D49 -2.13197 -0.00420 0.00000 -0.01143 -0.01145 -2.14342 D50 -1.02659 0.00406 0.00000 0.01468 0.01449 -1.01209 D51 -3.08130 -0.00046 0.00000 0.00700 0.00675 -3.07455 D52 1.10880 0.00326 0.00000 0.01344 0.01309 1.12189 D53 -3.07018 0.00780 0.00000 0.01261 0.01266 -3.05752 D54 1.15829 0.00328 0.00000 0.00493 0.00491 1.16321 D55 -0.93479 0.00700 0.00000 0.01138 0.01126 -0.92354 D56 1.02705 -0.00175 0.00000 -0.00961 -0.00957 1.01747 D57 -1.02766 -0.00627 0.00000 -0.01729 -0.01732 -1.04498 D58 -3.12075 -0.00255 0.00000 -0.01085 -0.01098 -3.13173 D59 -0.00115 -0.00033 0.00000 -0.00199 -0.00185 -0.00299 D60 -3.11798 0.00297 0.00000 0.00309 0.00296 -3.11502 D61 3.11636 -0.00339 0.00000 -0.00602 -0.00565 3.11070 D62 -0.00048 -0.00009 0.00000 -0.00094 -0.00085 -0.00132 D63 1.12618 0.00513 0.00000 0.04781 0.04760 1.17378 D64 3.11955 0.00299 0.00000 -0.00140 -0.00175 3.11780 D65 -0.98552 0.00750 0.00000 0.01834 0.01795 -0.96757 D66 -2.03886 0.00201 0.00000 0.04319 0.04327 -1.99559 D67 -0.04550 -0.00012 0.00000 -0.00603 -0.00607 -0.05157 D68 2.13262 0.00438 0.00000 0.01371 0.01362 2.14624 D69 -1.19285 -0.00091 0.00000 -0.04601 -0.04598 -1.23882 D70 0.94247 -0.00163 0.00000 -0.04758 -0.04768 0.89479 D71 2.99726 0.00291 0.00000 -0.03977 -0.03980 2.95746 D72 0.93444 -0.00740 0.00000 -0.01448 -0.01426 0.92017 D73 3.06976 -0.00812 0.00000 -0.01605 -0.01597 3.05379 D74 -1.15864 -0.00359 0.00000 -0.00824 -0.00809 -1.16673 D75 3.12113 0.00081 0.00000 0.00579 0.00587 3.12700 D76 -1.02673 0.00009 0.00000 0.00422 0.00417 -1.02257 D77 1.02806 0.00463 0.00000 0.01203 0.01204 1.04010 D78 0.00060 0.00049 0.00000 0.00201 0.00189 0.00249 D79 -2.10470 -0.00167 0.00000 0.00366 0.00369 -2.10100 D80 2.07493 0.00013 0.00000 -0.00289 -0.00292 2.07201 D81 2.10511 0.00220 0.00000 -0.00047 -0.00063 2.10447 D82 -0.00019 0.00004 0.00000 0.00119 0.00117 0.00098 D83 -2.10375 0.00184 0.00000 -0.00536 -0.00545 -2.10919 D84 -2.07463 0.00031 0.00000 0.00579 0.00569 -2.06894 D85 2.10326 -0.00185 0.00000 0.00744 0.00750 2.11075 D86 -0.00030 -0.00005 0.00000 0.00089 0.00088 0.00058 Item Value Threshold Converged? Maximum Force 0.099630 0.000450 NO RMS Force 0.022027 0.000300 NO Maximum Displacement 0.129465 0.001800 NO RMS Displacement 0.029239 0.001200 NO Predicted change in Energy= 4.441923D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.344036 -0.088978 0.038579 2 6 0 -0.276391 0.698474 0.902315 3 1 0 -0.021662 1.032293 1.902098 4 6 0 -0.256676 -0.834434 0.891693 5 1 0 0.007408 -1.175575 1.886514 6 6 0 -1.502989 -1.109049 0.073115 7 6 0 -1.528463 0.951328 0.085479 8 8 0 -1.936974 -2.154202 -0.316996 9 8 0 -1.986470 1.989260 -0.296475 10 6 0 1.232069 1.368602 -0.252893 11 6 0 1.003748 0.792038 -1.624012 12 6 0 1.017636 -0.623521 -1.633346 13 6 0 1.261520 -1.211089 -0.270323 14 1 0 1.185335 2.451346 -0.278119 15 1 0 0.875269 1.431631 -2.477153 16 1 0 0.900581 -1.255026 -2.494091 17 1 0 1.241797 -2.294790 -0.311054 18 6 0 2.521119 0.918287 0.463560 19 1 0 2.537623 1.327630 1.472133 20 1 0 3.380336 1.308770 -0.075329 21 6 0 2.538964 -0.742407 0.454422 22 1 0 2.563392 -1.161460 1.458833 23 1 0 3.406181 -1.109772 -0.087850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.375137 0.000000 3 H 3.181725 1.084384 0.000000 4 C 2.374990 1.533072 2.135608 0.000000 5 H 3.181956 2.135708 2.208115 1.084336 0.000000 6 C 1.322534 2.336505 3.181958 1.516172 2.360961 7 C 1.322723 1.516193 2.361591 2.335888 3.182192 8 O 2.134779 3.518809 4.329728 2.454815 3.097384 9 O 2.135226 2.455116 3.099996 3.518121 4.330955 10 C 3.872729 2.014704 2.515737 2.894790 3.542555 11 C 3.840320 2.833697 3.680033 3.250055 4.145840 12 C 3.792348 3.138750 4.039953 2.836226 3.703341 13 C 3.788745 2.717845 3.376201 1.948608 2.495196 14 H 4.360046 2.569558 2.867734 3.774150 4.384940 15 H 4.359482 3.644810 4.487961 4.214911 5.156771 16 H 4.278040 4.091087 5.040718 3.602732 4.471439 17 H 4.224458 3.568863 4.190925 2.413434 2.757836 18 C 4.986474 2.840226 2.923717 3.312322 3.567604 19 H 5.281331 2.939253 2.611902 3.580439 3.583258 20 H 5.893650 3.834045 3.944648 4.330856 4.625736 21 C 4.944045 3.194209 3.435423 2.831127 2.940628 22 H 5.220171 3.439976 3.419289 2.895061 2.591556 23 H 5.841490 4.220369 4.505379 3.801558 3.931170 6 7 8 9 10 6 C 0.000000 7 C 2.060572 0.000000 8 O 1.197027 3.158035 0.000000 9 O 3.157510 1.197063 4.143808 0.000000 10 C 3.704805 2.812322 4.738892 3.278126 0.000000 11 C 3.574647 3.059383 4.363080 3.483834 1.504834 12 C 3.082417 3.452119 3.578475 4.199821 2.433143 13 C 2.787628 3.547767 3.334967 4.559863 2.579918 14 H 4.475138 3.122012 5.564296 3.205340 1.084046 15 H 4.314514 3.546223 5.043133 3.640859 2.253577 16 H 3.519802 4.174019 3.687816 4.867235 3.466450 17 H 3.014534 4.285891 3.181884 5.364233 3.663866 18 C 4.522830 4.067328 5.470288 4.694996 1.541991 19 H 4.921504 4.312479 5.945263 4.902361 2.163761 20 H 5.451123 4.924422 6.350147 5.414293 2.156422 21 C 4.076421 4.421405 4.756288 5.339045 2.581594 22 H 4.296326 4.805544 4.938867 5.805978 3.332212 23 H 4.911808 5.350597 5.449096 6.223199 3.300960 11 12 13 14 15 11 C 0.000000 12 C 1.415658 0.000000 13 C 2.431345 1.504176 0.000000 14 H 2.144226 3.364456 3.663235 0.000000 15 H 1.073981 2.226191 3.464572 2.443708 0.000000 16 H 2.226690 1.073956 2.253297 4.327679 2.686829 17 H 3.362890 2.142859 1.084645 4.746586 4.325799 18 C 2.583857 3.005769 2.580585 2.164411 3.408833 19 H 3.496534 3.970056 3.333120 2.480888 4.286152 20 H 2.883332 3.426881 3.298044 2.482868 3.472638 21 C 3.005212 2.585991 1.541682 3.545276 4.011042 22 H 3.968952 3.498615 2.165021 4.238916 5.006582 23 H 3.427588 2.886199 2.154793 4.201181 4.309642 16 17 18 19 20 16 H 0.000000 17 H 2.441964 0.000000 18 C 4.012123 3.544088 0.000000 19 H 5.008088 4.240383 1.088601 0.000000 20 H 4.309598 4.196970 1.086799 1.762146 0.000000 21 C 3.411862 2.162981 1.660815 2.306683 2.279445 22 H 4.289440 2.482650 2.306014 2.489258 3.020444 23 H 3.476942 2.477629 2.280441 3.021401 2.418712 21 22 23 21 C 0.000000 22 H 1.088596 0.000000 23 H 1.086776 1.762155 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 2.366748 0.094336 -0.100048 2 6 0 0.258157 0.704647 -1.007044 3 1 0 -0.006059 1.000638 -2.016236 4 6 0 0.356494 -0.824789 -0.968766 5 1 0 0.134900 -1.202276 -1.960827 6 6 0 1.607463 -0.988167 -0.127837 7 6 0 1.474238 1.067496 -0.177388 8 8 0 2.114635 -1.989808 0.287335 9 8 0 1.844920 2.144114 0.192002 10 6 0 -1.315145 1.275739 0.114386 11 6 0 -1.064284 0.742066 1.498867 12 6 0 -0.969163 -0.669960 1.533800 13 6 0 -1.145934 -1.297828 0.178411 14 1 0 -1.352402 2.359126 0.120531 15 1 0 -0.998689 1.404160 2.341935 16 1 0 -0.817101 -1.275725 2.407475 17 1 0 -1.043371 -2.375903 0.239159 18 6 0 -2.554420 0.714905 -0.611837 19 1 0 -2.586835 1.104456 -1.627835 20 1 0 -3.449406 1.046914 -0.092316 21 6 0 -2.444347 -0.941796 -0.572687 22 1 0 -2.420873 -1.378580 -1.569538 23 1 0 -3.288946 -1.365815 -0.036085 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3184992 0.7897395 0.6367097 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 465.7626818939 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\endo\JOH_endo_OST2_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 0.005290 0.000619 -0.005378 Ang= 0.87 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = 0.277943217775E-01 A.U. after 14 cycles NFock= 13 Conv=0.29D-08 -V/T= 1.0006 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 -0.085738675 -0.001346194 -0.028015439 2 6 0.055070830 -0.024480631 -0.063851143 3 1 -0.007402683 0.023614659 0.000689199 4 6 0.066818751 0.048167085 -0.073231471 5 1 -0.005747125 -0.024154895 -0.000157331 6 6 0.066070349 -0.094191060 0.068519904 7 6 0.064218077 0.095477775 0.071336422 8 8 -0.018739969 -0.069523788 -0.032831685 9 8 -0.020925127 0.069335228 -0.032417309 10 6 -0.017210360 -0.035579748 0.007717881 11 6 0.011201298 -0.085027319 0.050370739 12 6 0.008419753 0.086238858 0.051293068 13 6 -0.024697623 0.013608554 0.014248670 14 1 -0.011619946 0.015268140 0.007905372 15 1 -0.004143933 0.005775805 -0.008411385 16 1 -0.003761517 -0.005799745 -0.008297546 17 1 -0.005080647 -0.018061033 0.003116095 18 6 -0.046934276 -0.071041051 -0.020867253 19 1 -0.000995346 -0.000954403 0.017301513 20 1 0.015534433 0.001663507 -0.010974132 21 6 -0.048703822 0.071422230 -0.019643151 22 1 -0.001069796 0.000688575 0.017259257 23 1 0.015437356 -0.001100549 -0.011060277 ------------------------------------------------------------------- Cartesian Forces: Max 0.095477775 RMS 0.041458303 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.109130743 RMS 0.022037724 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 --- 0.00366 0.00606 0.00772 0.00966 0.01096 Eigenvalues --- 0.01296 0.01588 0.02062 0.02887 0.03062 Eigenvalues --- 0.03243 0.03428 0.04228 0.04235 0.04252 Eigenvalues --- 0.04348 0.04863 0.04944 0.05020 0.05237 Eigenvalues --- 0.05769 0.06136 0.06816 0.07152 0.07345 Eigenvalues --- 0.07368 0.07531 0.09160 0.09431 0.10336 Eigenvalues --- 0.10663 0.12726 0.12861 0.14816 0.15991 Eigenvalues --- 0.15991 0.19071 0.19360 0.20512 0.24020 Eigenvalues --- 0.24196 0.25176 0.25723 0.27103 0.28103 Eigenvalues --- 0.28439 0.29632 0.30591 0.35509 0.35515 Eigenvalues --- 0.35763 0.35779 0.35803 0.35822 0.36022 Eigenvalues --- 0.36024 0.37107 0.37111 0.40496 0.53298 Eigenvalues --- 0.56144 1.10339 1.103541000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: D86 D83 D85 D82 D80 1 0.20346 0.20180 0.20095 0.19929 0.18851 D84 D81 D79 D78 D74 1 0.18814 0.18648 0.18600 0.17319 -0.14090 QST in optimization variable space. Eigenvectors 1 and 13 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.08568 -0.08568 -0.15644 0.04228 2 R2 0.08552 -0.08552 0.00220 0.00606 3 R3 0.00216 -0.00216 0.00765 0.00772 4 R4 -0.00196 0.00196 -0.00043 0.00966 5 R5 -0.00110 0.00110 0.00017 0.01096 6 R6 -0.47857 0.47857 -0.00059 0.01296 7 R7 0.00213 -0.00213 0.00056 0.01588 8 R8 -0.00112 0.00112 -0.00116 0.02062 9 R9 -0.42251 0.42251 0.00072 0.02887 10 R10 0.00641 -0.00641 -0.00444 0.03062 11 R11 0.00644 -0.00644 -0.00032 0.03243 12 R12 -0.00788 0.00788 0.00100 0.03428 13 R13 0.00358 -0.00358 0.00085 0.00366 14 R14 -0.00846 0.00846 -0.00647 0.04235 15 R15 -0.10503 0.10503 0.00628 0.04252 16 R16 0.00251 -0.00251 0.00026 0.04348 17 R17 -0.00835 0.00835 0.00370 0.04863 18 R18 0.00249 -0.00249 0.00172 0.04944 19 R19 0.00409 -0.00409 -0.00317 0.05020 20 R20 -0.00881 0.00881 0.00483 0.05237 21 R21 0.00380 -0.00380 -0.00004 0.05769 22 R22 0.00436 -0.00436 0.00754 0.06136 23 R23 -0.12914 0.12914 0.00288 0.06816 24 R24 0.00380 -0.00380 -0.00790 0.07152 25 R25 0.00434 -0.00434 -0.00333 0.07345 26 A1 0.11316 -0.11316 -0.00318 0.07368 27 A2 0.04342 -0.04342 0.00209 0.07531 28 A3 -0.17354 0.17354 -0.00012 0.09160 29 A4 0.04325 -0.04325 0.00540 0.09431 30 A5 0.05542 -0.05542 -0.01902 0.10336 31 A6 0.00404 -0.00404 -0.01119 0.10663 32 A7 0.04429 -0.04429 -0.00978 0.12726 33 A8 0.04347 -0.04347 -0.00375 0.12861 34 A9 0.05554 -0.05554 -0.00285 0.14816 35 A10 0.06170 -0.06170 0.00024 0.15991 36 A11 -0.17388 0.17388 -0.00021 0.15991 37 A12 0.02773 -0.02773 -0.00172 0.19071 38 A13 0.03906 -0.03906 -0.02969 0.19360 39 A14 -0.03649 0.03649 0.03029 0.20512 40 A15 0.06259 -0.06259 -0.00140 0.24020 41 A16 0.00258 -0.00258 -0.00040 0.24196 42 A17 -0.03636 0.03636 0.01340 0.25176 43 A18 0.06241 -0.06241 -0.00051 0.25723 44 A19 0.00262 -0.00262 -0.01618 0.27103 45 A20 0.00959 -0.00959 -0.00106 0.28103 46 A21 0.00198 -0.00198 -0.00043 0.28439 47 A22 0.01139 -0.01139 -0.03139 0.29632 48 A23 0.02364 -0.02364 0.00399 0.30591 49 A24 -0.06693 0.06693 0.00053 0.35509 50 A25 0.02266 -0.02266 0.01017 0.35515 51 A26 0.02051 -0.02051 -0.00203 0.35763 52 A27 -0.00142 0.00142 -0.00021 0.35779 53 A28 -0.01877 0.01877 0.00004 0.35803 54 A29 0.01990 -0.01990 0.01308 0.35822 55 A30 -0.01837 0.01837 0.01050 0.36022 56 A31 -0.00121 0.00121 0.00642 0.36024 57 A32 -0.01550 0.01550 0.00009 0.37107 58 A33 0.05972 -0.05972 0.00754 0.37111 59 A34 -0.00759 0.00759 -0.03128 0.40496 60 A35 0.02277 -0.02277 0.06802 0.53298 61 A36 -0.06540 0.06540 0.00148 0.56144 62 A37 0.02174 -0.02174 0.05440 1.10339 63 A38 -0.00065 0.00065 0.00022 1.10354 64 A39 0.00037 -0.00037 0.000001000.00000 65 A40 0.02339 -0.02339 0.000001000.00000 66 A41 0.00273 -0.00273 0.000001000.00000 67 A42 -0.01991 0.01991 0.000001000.00000 68 A43 -0.00550 0.00550 0.000001000.00000 69 A44 0.02296 -0.02296 0.000001000.00000 70 A45 0.00032 -0.00032 0.000001000.00000 71 A46 -0.00042 0.00042 0.000001000.00000 72 A47 -0.02037 0.02037 0.000001000.00000 73 A48 -0.00478 0.00478 0.000001000.00000 74 A49 0.00273 -0.00273 0.000001000.00000 75 D1 -0.22114 0.22114 0.000001000.00000 76 D2 -0.10812 0.10812 0.000001000.00000 77 D3 0.22080 -0.22080 0.000001000.00000 78 D4 0.10618 -0.10618 0.000001000.00000 79 D5 -0.00025 0.00025 0.000001000.00000 80 D6 -0.14796 0.14796 0.000001000.00000 81 D7 -0.07462 0.07462 0.000001000.00000 82 D8 0.14714 -0.14714 0.000001000.00000 83 D9 -0.00057 0.00057 0.000001000.00000 84 D10 0.07277 -0.07277 0.000001000.00000 85 D11 0.07405 -0.07405 0.000001000.00000 86 D12 -0.07366 0.07366 0.000001000.00000 87 D13 -0.00032 0.00032 0.000001000.00000 88 D14 -0.14170 0.14170 0.000001000.00000 89 D15 0.00047 -0.00047 0.000001000.00000 90 D16 -0.14775 0.14775 0.000001000.00000 91 D17 -0.00558 0.00558 0.000001000.00000 92 D18 -0.11039 0.11039 0.000001000.00000 93 D19 0.03178 -0.03178 0.000001000.00000 94 D20 0.04066 -0.04066 0.000001000.00000 95 D21 0.07462 -0.07462 0.000001000.00000 96 D22 0.10758 -0.10758 0.000001000.00000 97 D23 -0.03222 0.03222 0.000001000.00000 98 D24 0.00174 -0.00174 0.000001000.00000 99 D25 0.03470 -0.03470 0.000001000.00000 100 D26 -0.11458 0.11458 0.000001000.00000 101 D27 -0.08062 0.08062 0.000001000.00000 102 D28 -0.04765 0.04765 0.000001000.00000 103 D29 0.14868 -0.14868 0.000001000.00000 104 D30 0.00824 -0.00824 0.000001000.00000 105 D31 0.14246 -0.14246 0.000001000.00000 106 D32 0.00202 -0.00202 0.000001000.00000 107 D33 0.05197 -0.05197 0.000001000.00000 108 D34 -0.08847 0.08847 0.000001000.00000 109 D35 0.04900 -0.04900 0.000001000.00000 110 D36 -0.00101 0.00101 0.000001000.00000 111 D37 -0.04947 0.04947 0.000001000.00000 112 D38 -0.03597 0.03597 0.000001000.00000 113 D39 -0.08598 0.08598 0.000001000.00000 114 D40 -0.13444 0.13444 0.000001000.00000 115 D41 0.14287 -0.14287 0.000001000.00000 116 D42 0.09287 -0.09287 0.000001000.00000 117 D43 0.04441 -0.04441 0.000001000.00000 118 D44 0.02402 -0.02402 0.000001000.00000 119 D45 0.01199 -0.01199 0.000001000.00000 120 D46 0.00364 -0.00364 0.000001000.00000 121 D47 -0.00839 0.00839 0.000001000.00000 122 D48 0.00664 -0.00664 0.000001000.00000 123 D49 -0.00539 0.00539 0.000001000.00000 124 D50 -0.01160 0.01160 0.000001000.00000 125 D51 -0.01473 0.01473 0.000001000.00000 126 D52 -0.02178 0.02178 0.000001000.00000 127 D53 0.00587 -0.00587 0.000001000.00000 128 D54 0.00273 -0.00273 0.000001000.00000 129 D55 -0.00431 0.00431 0.000001000.00000 130 D56 0.00771 -0.00771 0.000001000.00000 131 D57 0.00457 -0.00457 0.000001000.00000 132 D58 -0.00248 0.00248 0.000001000.00000 133 D59 -0.00134 0.00134 0.000001000.00000 134 D60 -0.01382 0.01382 0.000001000.00000 135 D61 0.01182 -0.01182 0.000001000.00000 136 D62 -0.00066 0.00066 0.000001000.00000 137 D63 -0.07615 0.07615 0.000001000.00000 138 D64 -0.00109 0.00109 0.000001000.00000 139 D65 -0.00473 0.00473 0.000001000.00000 140 D66 -0.06477 0.06477 0.000001000.00000 141 D67 0.01028 -0.01028 0.000001000.00000 142 D68 0.00664 -0.00664 0.000001000.00000 143 D69 0.07611 -0.07611 0.000001000.00000 144 D70 0.06571 -0.06571 0.000001000.00000 145 D71 0.06895 -0.06895 0.000001000.00000 146 D72 0.00269 -0.00269 0.000001000.00000 147 D73 -0.00771 0.00771 0.000001000.00000 148 D74 -0.00447 0.00447 0.000001000.00000 149 D75 0.00025 -0.00025 0.000001000.00000 150 D76 -0.01015 0.01015 0.000001000.00000 151 D77 -0.00691 0.00691 0.000001000.00000 152 D78 0.00120 -0.00120 0.000001000.00000 153 D79 -0.00206 0.00206 0.000001000.00000 154 D80 0.01166 -0.01166 0.000001000.00000 155 D81 0.00382 -0.00382 0.000001000.00000 156 D82 0.00056 -0.00056 0.000001000.00000 157 D83 0.01429 -0.01429 0.000001000.00000 158 D84 -0.01007 0.01007 0.000001000.00000 159 D85 -0.01333 0.01333 0.000001000.00000 160 D86 0.00040 -0.00040 0.000001000.00000 RFO step: Lambda0=1.789979481D-01 Lambda=-3.57267380D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.367 Iteration 1 RMS(Cart)= 0.02734143 RMS(Int)= 0.00096092 Iteration 2 RMS(Cart)= 0.00092805 RMS(Int)= 0.00044891 Iteration 3 RMS(Cart)= 0.00000084 RMS(Int)= 0.00044891 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49923 0.10913 0.00000 -0.00195 -0.00222 2.49701 R2 2.49958 0.10819 0.00000 -0.00214 -0.00255 2.49703 R3 2.04919 0.00617 0.00000 0.00103 0.00103 2.05022 R4 2.89709 0.02951 0.00000 0.01331 0.01462 2.91170 R5 2.86519 -0.00490 0.00000 -0.00540 -0.00539 2.85980 R6 3.80724 -0.07625 0.00000 0.18881 0.18886 3.99610 R7 2.04910 0.00606 0.00000 0.00100 0.00100 2.05010 R8 2.86515 -0.00344 0.00000 -0.00431 -0.00417 2.86098 R9 3.68233 -0.07428 0.00000 0.15589 0.15626 3.83860 R10 2.26205 0.07820 0.00000 0.00986 0.00986 2.27191 R11 2.26212 0.07847 0.00000 0.00988 0.00988 2.27201 R12 2.84372 -0.03440 0.00000 -0.01909 -0.01933 2.82439 R13 2.04855 0.01557 0.00000 0.00561 0.00561 2.05416 R14 2.91394 -0.03524 0.00000 -0.01686 -0.01694 2.89700 R15 2.67521 -0.06689 0.00000 0.01830 0.01772 2.69293 R16 2.02953 0.01062 0.00000 0.00352 0.00352 2.03305 R17 2.84248 -0.03460 0.00000 -0.01898 -0.01918 2.82330 R18 2.02948 0.01047 0.00000 0.00345 0.00345 2.03293 R19 2.04968 0.01802 0.00000 0.00660 0.00660 2.05628 R20 2.91336 -0.03511 0.00000 -0.01680 -0.01689 2.89647 R21 2.05716 0.01566 0.00000 0.00547 0.00547 2.06263 R22 2.05375 0.01832 0.00000 0.00645 0.00645 2.06020 R23 3.13849 -0.07359 0.00000 0.01213 0.01185 3.15033 R24 2.05715 0.01564 0.00000 0.00545 0.00545 2.06260 R25 2.05371 0.01821 0.00000 0.00640 0.00640 2.06011 A1 1.78604 0.00886 0.00000 -0.03776 -0.04009 1.74594 A2 1.88723 0.00009 0.00000 -0.01798 -0.01890 1.86832 A3 2.26446 -0.01909 0.00000 0.08605 0.08651 2.35097 A4 1.82387 0.00732 0.00000 -0.03123 -0.03136 1.79250 A5 1.74532 0.02903 0.00000 -0.01218 -0.01325 1.73207 A6 1.89545 -0.01067 0.00000 -0.00613 -0.00578 1.88968 A7 1.82753 -0.00790 0.00000 -0.02753 -0.02743 1.80010 A8 1.88741 -0.00067 0.00000 -0.02067 -0.02169 1.86572 A9 1.74597 0.02594 0.00000 -0.01404 -0.01520 1.73076 A10 1.77974 -0.00246 0.00000 -0.03100 -0.03070 1.74904 A11 2.26340 -0.01848 0.00000 0.08619 0.08690 2.35030 A12 1.87186 0.00439 0.00000 -0.02353 -0.02467 1.84719 A13 1.85821 -0.00476 0.00000 -0.02196 -0.02258 1.83563 A14 1.97920 -0.02834 0.00000 -0.00524 -0.00688 1.97232 A15 2.02013 0.02161 0.00000 -0.01249 -0.01206 2.00807 A16 2.25508 0.00980 0.00000 0.00893 0.00948 2.26456 A17 1.97917 -0.02993 0.00000 -0.00656 -0.00829 1.97087 A18 2.02052 0.02216 0.00000 -0.01171 -0.01117 2.00935 A19 2.25552 0.01100 0.00000 0.01010 0.01073 2.26624 A20 1.85605 -0.00328 0.00000 -0.01053 -0.01057 1.84548 A21 1.88945 -0.00941 0.00000 -0.01339 -0.01314 1.87631 A22 1.83626 0.00635 0.00000 -0.01205 -0.01230 1.82397 A23 1.93364 0.01149 0.00000 -0.00120 -0.00170 1.93194 A24 2.02449 -0.00916 0.00000 0.03537 0.03566 2.06015 A25 1.91616 0.00295 0.00000 -0.00235 -0.00273 1.91342 A26 1.96886 0.00728 0.00000 -0.00576 -0.00612 1.96274 A27 2.11036 -0.00288 0.00000 -0.00075 -0.00057 2.10979 A28 2.20363 -0.00448 0.00000 0.00646 0.00665 2.21028 A29 1.96732 0.00645 0.00000 -0.00625 -0.00656 1.96076 A30 2.20457 -0.00389 0.00000 0.00687 0.00703 2.21160 A31 2.11092 -0.00264 0.00000 -0.00068 -0.00052 2.11039 A32 1.91616 -0.00466 0.00000 0.00203 0.00168 1.91784 A33 1.77353 -0.00427 0.00000 -0.03838 -0.03831 1.73522 A34 1.88229 0.00538 0.00000 -0.00312 -0.00371 1.87858 A35 1.93190 0.01053 0.00000 -0.00265 -0.00306 1.92884 A36 2.02816 -0.00856 0.00000 0.03668 0.03686 2.06502 A37 1.91395 0.00198 0.00000 -0.00462 -0.00502 1.90893 A38 1.91063 0.00002 0.00000 0.00109 0.00127 1.91190 A39 1.90244 -0.00010 0.00000 0.00114 0.00118 1.90362 A40 1.87385 0.00665 0.00000 -0.00533 -0.00571 1.86814 A41 1.88842 0.00360 0.00000 0.00375 0.00369 1.89210 A42 1.96160 -0.00393 0.00000 0.00192 0.00186 1.96346 A43 1.92628 -0.00619 0.00000 -0.00261 -0.00234 1.92394 A44 1.87305 0.00665 0.00000 -0.00547 -0.00585 1.86719 A45 1.91273 0.00048 0.00000 0.00180 0.00188 1.91461 A46 1.90062 -0.00064 0.00000 0.00038 0.00053 1.90114 A47 1.96068 -0.00402 0.00000 0.00152 0.00155 1.96223 A48 1.92765 -0.00608 0.00000 -0.00213 -0.00195 1.92570 A49 1.88847 0.00365 0.00000 0.00385 0.00378 1.89225 D1 0.57324 -0.01282 0.00000 0.10950 0.10862 0.68185 D2 -2.79973 0.00060 0.00000 0.07621 0.07583 -2.72390 D3 -0.57447 0.01223 0.00000 -0.11073 -0.10982 -0.68429 D4 2.79531 -0.00220 0.00000 -0.07962 -0.07928 2.71603 D5 -0.00070 0.00026 0.00000 0.00075 0.00070 -0.00001 D6 2.40371 -0.00506 0.00000 0.08372 0.08305 2.48676 D7 -1.97046 -0.00329 0.00000 0.04839 0.04792 -1.92254 D8 -2.40586 0.00376 0.00000 -0.08498 -0.08442 -2.49028 D9 -0.00145 -0.00157 0.00000 -0.00201 -0.00206 -0.00351 D10 1.90757 0.00021 0.00000 -0.03734 -0.03720 1.87037 D11 1.96875 0.00354 0.00000 -0.04777 -0.04738 1.92137 D12 -1.91002 -0.00179 0.00000 0.03520 0.03498 -1.87504 D13 -0.00100 -0.00001 0.00000 -0.00013 -0.00016 -0.00116 D14 -1.80788 -0.02392 0.00000 0.04692 0.04646 -1.76142 D15 1.06757 -0.00652 0.00000 0.00661 0.00611 1.07369 D16 0.35434 -0.00598 0.00000 0.07241 0.07236 0.42670 D17 -3.05338 0.01141 0.00000 0.03211 0.03201 -3.02137 D18 2.31620 -0.00947 0.00000 0.05324 0.05401 2.37020 D19 -1.09153 0.00792 0.00000 0.01293 0.01366 -1.07787 D20 3.02945 -0.00303 0.00000 -0.02327 -0.02318 3.00627 D21 -1.17517 0.00379 0.00000 -0.03731 -0.03734 -1.21251 D22 0.87263 0.00597 0.00000 -0.05258 -0.05264 0.81999 D23 1.01840 -0.00200 0.00000 0.01547 0.01548 1.03387 D24 3.09697 0.00482 0.00000 0.00142 0.00132 3.09829 D25 -1.13843 0.00699 0.00000 -0.01384 -0.01398 -1.15240 D26 -0.83387 -0.02715 0.00000 0.04310 0.04354 -0.79033 D27 1.24469 -0.02032 0.00000 0.02906 0.02939 1.27408 D28 -2.99070 -0.01815 0.00000 0.01379 0.01409 -2.97661 D29 -0.35159 0.00877 0.00000 -0.06867 -0.06848 -0.42008 D30 3.05982 -0.00766 0.00000 -0.02591 -0.02559 3.03423 D31 1.81081 0.02253 0.00000 -0.04918 -0.04945 1.76137 D32 -1.06096 0.00610 0.00000 -0.00642 -0.00655 -1.06751 D33 -2.19784 0.00342 0.00000 -0.02441 -0.02495 -2.22279 D34 1.21358 -0.01300 0.00000 0.01835 0.01795 1.23152 D35 -1.05175 0.00296 0.00000 -0.02371 -0.02361 -1.07536 D36 -3.09749 -0.00495 0.00000 -0.00194 -0.00178 -3.09927 D37 1.17367 -0.00726 0.00000 0.02181 0.02182 1.19549 D38 -3.03308 0.00316 0.00000 0.02121 0.02069 -3.01239 D39 1.20436 -0.00475 0.00000 0.04298 0.04252 1.24689 D40 -0.80766 -0.00706 0.00000 0.06672 0.06613 -0.74153 D41 0.77013 0.02878 0.00000 -0.05654 -0.05641 0.71372 D42 -1.27561 0.02088 0.00000 -0.03477 -0.03457 -1.31019 D43 2.99555 0.01857 0.00000 -0.01103 -0.01097 2.98458 D44 -1.06245 -0.00809 0.00000 -0.01448 -0.01393 -1.07638 D45 2.10537 -0.00532 0.00000 -0.01283 -0.01248 2.09288 D46 -3.11185 -0.00101 0.00000 0.00822 0.00854 -3.10332 D47 0.05596 0.00175 0.00000 0.00987 0.00999 0.06594 D48 0.97195 -0.00765 0.00000 -0.01662 -0.01646 0.95549 D49 -2.14342 -0.00489 0.00000 -0.01497 -0.01501 -2.15843 D50 -1.01209 0.00380 0.00000 0.01225 0.01203 -1.00007 D51 -3.07455 -0.00051 0.00000 0.00641 0.00613 -3.06842 D52 1.12189 0.00313 0.00000 0.01194 0.01153 1.13342 D53 -3.05752 0.00861 0.00000 0.01396 0.01405 -3.04347 D54 1.16321 0.00430 0.00000 0.00812 0.00815 1.17136 D55 -0.92354 0.00793 0.00000 0.01365 0.01355 -0.90999 D56 1.01747 -0.00236 0.00000 -0.01096 -0.01094 1.00654 D57 -1.04498 -0.00667 0.00000 -0.01679 -0.01684 -1.06182 D58 -3.13173 -0.00304 0.00000 -0.01126 -0.01144 3.14002 D59 -0.00299 -0.00024 0.00000 -0.00099 -0.00089 -0.00388 D60 -3.11502 0.00283 0.00000 0.00138 0.00125 -3.11377 D61 3.11070 -0.00314 0.00000 -0.00289 -0.00258 3.10812 D62 -0.00132 -0.00007 0.00000 -0.00052 -0.00045 -0.00177 D63 1.17378 0.00513 0.00000 0.04331 0.04311 1.21689 D64 3.11780 0.00311 0.00000 -0.00286 -0.00314 3.11467 D65 -0.96757 0.00808 0.00000 0.01858 0.01829 -0.94928 D66 -1.99559 0.00221 0.00000 0.04124 0.04127 -1.95432 D67 -0.05157 0.00019 0.00000 -0.00494 -0.00498 -0.05655 D68 2.14624 0.00516 0.00000 0.01651 0.01645 2.16269 D69 -1.23882 -0.00046 0.00000 -0.04236 -0.04223 -1.28105 D70 0.89479 -0.00096 0.00000 -0.04282 -0.04285 0.85194 D71 2.95746 0.00335 0.00000 -0.03691 -0.03687 2.92059 D72 0.92017 -0.00841 0.00000 -0.01596 -0.01576 0.90441 D73 3.05379 -0.00891 0.00000 -0.01642 -0.01639 3.03740 D74 -1.16673 -0.00460 0.00000 -0.01051 -0.01041 -1.17714 D75 3.12700 0.00090 0.00000 0.00596 0.00608 3.13308 D76 -1.02257 0.00040 0.00000 0.00550 0.00546 -1.01711 D77 1.04010 0.00471 0.00000 0.01141 0.01144 1.05154 D78 0.00249 0.00054 0.00000 0.00138 0.00129 0.00378 D79 -2.10100 -0.00201 0.00000 0.00185 0.00190 -2.09910 D80 2.07201 0.00034 0.00000 -0.00260 -0.00261 2.06940 D81 2.10447 0.00259 0.00000 0.00037 0.00021 2.10468 D82 0.00098 0.00004 0.00000 0.00083 0.00082 0.00180 D83 -2.10919 0.00238 0.00000 -0.00361 -0.00369 -2.11289 D84 -2.06894 0.00018 0.00000 0.00463 0.00454 -2.06440 D85 2.11075 -0.00237 0.00000 0.00510 0.00515 2.11590 D86 0.00058 -0.00003 0.00000 0.00065 0.00064 0.00122 Item Value Threshold Converged? Maximum Force 0.109131 0.000450 NO RMS Force 0.022038 0.000300 NO Maximum Displacement 0.113599 0.001800 NO RMS Displacement 0.027516 0.001200 NO Predicted change in Energy= 4.072875D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.379917 -0.095255 0.091712 2 6 0 -0.316322 0.687046 0.942319 3 1 0 -0.008341 1.002372 1.933678 4 6 0 -0.301987 -0.853668 0.933594 5 1 0 0.012122 -1.171695 1.922091 6 6 0 -1.523476 -1.101334 0.074110 7 6 0 -1.538534 0.923569 0.081820 8 8 0 -1.958563 -2.132698 -0.364502 9 8 0 -1.985042 1.950185 -0.356589 10 6 0 1.269857 1.371698 -0.277114 11 6 0 1.010349 0.805312 -1.635680 12 6 0 1.015902 -0.619703 -1.641502 13 6 0 1.285223 -1.192154 -0.288032 14 1 0 1.221132 2.457422 -0.297891 15 1 0 0.869423 1.450284 -2.485142 16 1 0 0.878619 -1.259903 -2.495084 17 1 0 1.255851 -2.279393 -0.321109 18 6 0 2.539237 0.927092 0.458533 19 1 0 2.540693 1.342389 1.467932 20 1 0 3.411140 1.309721 -0.072447 21 6 0 2.547496 -0.739968 0.454600 22 1 0 2.551270 -1.158753 1.462537 23 1 0 3.423185 -1.113209 -0.076733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.365153 0.000000 3 H 3.197185 1.084931 0.000000 4 C 2.366802 1.540806 2.128681 0.000000 5 H 3.198572 2.126675 2.174195 1.084865 0.000000 6 C 1.321362 2.325793 3.190487 1.513964 2.403757 7 C 1.321372 1.513342 2.403555 2.326616 3.190810 8 O 2.129988 3.515067 4.348984 2.462766 3.167907 9 O 2.130897 2.463190 3.170334 3.515514 4.350538 10 C 3.950801 2.114646 2.580270 2.981403 3.589881 11 C 3.910090 2.901744 3.717106 3.328004 4.190793 12 C 3.848462 3.187247 4.057353 2.902188 3.743190 13 C 3.844560 2.758640 3.380124 2.031299 2.550656 14 H 4.431196 2.652568 2.934054 3.847046 4.422727 15 H 4.425729 3.706213 4.527368 4.285809 5.199370 16 H 4.320414 4.127255 5.051585 3.648930 4.502225 17 H 4.261419 3.587163 4.177586 2.456385 2.793886 18 C 5.037641 2.906181 2.944804 3.386642 3.596278 19 H 5.307843 2.977965 2.613446 3.631668 3.594516 20 H 5.961312 3.912984 3.976411 4.413579 4.657137 21 C 4.982644 3.236618 3.428662 2.891698 2.961088 22 H 5.227503 3.449737 3.382905 2.917864 2.580432 23 H 5.894116 4.273558 4.504754 3.868466 3.953994 6 7 8 9 10 6 C 0.000000 7 C 2.024974 0.000000 8 O 1.202245 3.117114 0.000000 9 O 3.116138 1.202294 4.082977 0.000000 10 C 3.747260 2.866481 4.765619 3.306861 0.000000 11 C 3.602630 3.075808 4.366032 3.452416 1.494603 12 C 3.102214 3.446255 3.573140 4.154634 2.427288 13 C 2.833405 3.547771 3.378257 4.535815 2.563921 14 H 4.509546 3.180038 5.584273 3.246580 1.087016 15 H 4.334339 3.558789 5.033129 3.595638 2.245420 16 H 3.520790 4.153386 3.653868 4.803996 3.463781 17 H 3.044451 4.269650 3.218053 5.328600 3.651383 18 C 4.557184 4.095136 5.501810 4.709590 1.533029 19 H 4.942873 4.328604 5.973052 4.917374 2.158951 20 H 5.494097 4.967110 6.385081 5.441480 2.151934 21 C 4.104653 4.427411 4.786982 5.332809 2.574277 22 H 4.305181 4.792593 4.962382 5.792481 3.327400 23 H 4.948975 5.365843 5.485015 6.221866 3.294198 11 12 13 14 15 11 C 0.000000 12 C 1.425037 0.000000 13 C 2.425197 1.494027 0.000000 14 H 2.136253 3.363942 3.650152 0.000000 15 H 1.075842 2.240095 3.461598 2.433536 0.000000 16 H 2.240768 1.075781 2.245217 4.331683 2.710221 17 H 3.362108 2.134382 1.088139 4.736999 4.329302 18 C 2.595777 3.020476 2.573152 2.156731 3.424505 19 H 3.501830 3.980374 3.329192 2.470359 4.293202 20 H 2.908938 3.452792 3.290194 2.482776 3.507304 21 C 3.019931 2.598825 1.532745 3.542427 4.031776 22 H 3.978811 3.504710 2.160667 4.236166 5.021938 23 H 3.454391 2.913257 2.149829 4.200876 4.346680 16 17 18 19 20 16 H 0.000000 17 H 2.430604 0.000000 18 C 4.032921 3.540687 0.000000 19 H 5.023934 4.238961 1.091494 0.000000 20 H 4.345780 4.193905 1.090211 1.769609 0.000000 21 C 3.428720 2.154042 1.667085 2.315837 2.285801 22 H 4.297762 2.472920 2.314934 2.501170 3.031323 23 H 3.513511 2.473265 2.287073 3.032284 2.422964 21 22 23 21 C 0.000000 22 H 1.091482 0.000000 23 H 1.090163 1.769651 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 2.397583 0.114553 -0.152700 2 6 0 0.288760 0.687526 -1.057419 3 1 0 -0.028128 0.945891 -2.062359 4 6 0 0.409097 -0.847587 -1.002381 5 1 0 0.141456 -1.220314 -1.985425 6 6 0 1.632251 -0.962029 -0.117574 7 6 0 1.470264 1.055288 -0.186211 8 8 0 2.148099 -1.938082 0.358467 9 8 0 1.817475 2.129383 0.227643 10 6 0 -1.372442 1.264813 0.116838 11 6 0 -1.088336 0.762766 1.495631 12 6 0 -0.969321 -0.656454 1.544406 13 6 0 -1.163674 -1.289075 0.204953 14 1 0 -1.419246 2.350761 0.105542 15 1 0 -1.019339 1.441804 2.327246 16 1 0 -0.791608 -1.257277 2.418898 17 1 0 -1.039900 -2.368114 0.271289 18 6 0 -2.584921 0.689304 -0.624013 19 1 0 -2.604933 1.073651 -1.645403 20 1 0 -3.496161 1.008881 -0.117976 21 6 0 -2.447397 -0.971216 -0.569857 22 1 0 -2.396785 -1.417533 -1.564629 23 1 0 -3.296296 -1.404589 -0.040695 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3220762 0.7726121 0.6327842 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 464.4002215856 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\endo\JOH_endo_OST2_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999970 0.005717 0.001751 -0.004977 Ang= 0.89 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = 0.683988134726E-01 A.U. after 14 cycles NFock= 13 Conv=0.45D-08 -V/T= 1.0015 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 -0.090605028 -0.001358978 -0.024007100 2 6 0.053140270 -0.040280363 -0.061688538 3 1 -0.009169071 0.026882303 -0.002086206 4 6 0.063953356 0.065613618 -0.070909070 5 1 -0.007521157 -0.027548385 -0.002861953 6 6 0.060022477 -0.119102918 0.070460905 7 6 0.058931737 0.120074638 0.073329065 8 8 -0.011593982 -0.059942699 -0.032878329 9 8 -0.012968682 0.059723132 -0.032834944 10 6 -0.014487727 -0.025329477 0.001851298 11 6 0.012969067 -0.088882109 0.051196303 12 6 0.011025086 0.090554717 0.051431405 13 6 -0.020823651 0.000837730 0.007929803 14 1 -0.012364405 0.013455771 0.008689932 15 1 -0.005198864 0.004225764 -0.007448853 16 1 -0.004774095 -0.004256348 -0.007297534 17 1 -0.005742828 -0.015902476 0.003741239 18 6 -0.044846975 -0.073176182 -0.019572756 19 1 -0.000843090 -0.001772332 0.015241993 20 1 0.013830584 0.000811470 -0.009318072 21 6 -0.045723127 0.074237081 -0.018760325 22 1 -0.000947500 0.001616813 0.015172802 23 1 0.013737604 -0.000480770 -0.009381064 ------------------------------------------------------------------- Cartesian Forces: Max 0.120074638 RMS 0.043134537 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.114884307 RMS 0.022117690 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 --- 0.00362 0.00558 0.00653 0.00975 0.01120 Eigenvalues --- 0.01296 0.01597 0.02069 0.02736 0.02861 Eigenvalues --- 0.03338 0.03399 0.03920 0.03981 0.04247 Eigenvalues --- 0.04825 0.04996 0.05142 0.05353 0.05960 Eigenvalues --- 0.05983 0.06775 0.06884 0.07248 0.07287 Eigenvalues --- 0.07361 0.07478 0.09274 0.09601 0.10632 Eigenvalues --- 0.11013 0.12795 0.12932 0.14542 0.15989 Eigenvalues --- 0.15991 0.18653 0.19151 0.19888 0.23774 Eigenvalues --- 0.23928 0.25121 0.25730 0.27035 0.28071 Eigenvalues --- 0.28194 0.29263 0.30586 0.35503 0.35509 Eigenvalues --- 0.35759 0.35779 0.35803 0.35813 0.36007 Eigenvalues --- 0.36023 0.37104 0.37107 0.40292 0.52310 Eigenvalues --- 0.55410 1.10212 1.103541000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: D86 D83 D85 D82 D80 1 0.20260 0.20142 0.19958 0.19840 0.18840 D84 D79 D81 D78 D74 1 0.18623 0.18539 0.18505 0.17204 -0.14766 QST in optimization variable space. Eigenvectors 1 and 23 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.13327 -0.13327 -0.19633 0.06884 2 R2 0.13289 -0.13289 0.00523 0.00558 3 R3 0.00637 -0.00637 -0.00367 0.00653 4 R4 0.01097 -0.01097 -0.00035 0.00975 5 R5 -0.00833 0.00833 0.00004 0.01120 6 R6 -0.49675 0.49675 -0.00040 0.01296 7 R7 0.00626 -0.00626 0.00049 0.01597 8 R8 -0.00717 0.00717 -0.00136 0.02069 9 R9 -0.45534 0.45534 0.00514 0.02736 10 R10 0.02617 -0.02617 -0.00509 0.02861 11 R11 0.02627 -0.02627 0.00264 0.03338 12 R12 -0.03975 0.03975 -0.00270 0.03399 13 R13 0.01475 -0.01475 -0.00648 0.03920 14 R14 -0.03881 0.03881 -0.00157 0.03981 15 R15 -0.13676 0.13676 -0.00020 0.04247 16 R16 0.00988 -0.00988 0.00289 0.04825 17 R17 -0.04089 0.04089 -0.00093 0.04996 18 R18 0.00975 -0.00975 -0.00118 0.05142 19 R19 0.01703 -0.01703 -0.00206 0.05353 20 R20 -0.03945 0.03945 -0.00244 0.05960 21 R21 0.01512 -0.01512 0.00410 0.05983 22 R22 0.01753 -0.01753 -0.00124 0.06775 23 R23 -0.18742 0.18742 0.00122 0.00362 24 R24 0.01511 -0.01511 0.00043 0.07248 25 R25 0.01743 -0.01743 -0.00401 0.07287 26 A1 0.12692 -0.12692 -0.00243 0.07361 27 A2 0.04155 -0.04155 0.00251 0.07478 28 A3 -0.15042 0.15042 0.00057 0.09274 29 A4 0.02507 -0.02507 0.00665 0.09601 30 A5 0.07150 -0.07150 -0.00396 0.10632 31 A6 -0.00394 0.00394 -0.00932 0.11013 32 A7 0.03141 -0.03141 0.00030 0.12795 33 A8 0.03877 -0.03877 -0.00744 0.12932 34 A9 0.06984 -0.06984 -0.00304 0.14542 35 A10 0.05151 -0.05151 -0.00048 0.15989 36 A11 -0.15119 0.15119 -0.00174 0.15991 37 A12 0.01457 -0.01457 -0.03769 0.18653 38 A13 0.03439 -0.03439 -0.00390 0.19151 39 A14 -0.05983 0.05983 0.01146 0.19888 40 A15 0.07864 -0.07864 0.00689 0.23774 41 A16 0.01669 -0.01669 -0.00014 0.23928 42 A17 -0.06101 0.06101 0.01007 0.25121 43 A18 0.07927 -0.07927 -0.00041 0.25730 44 A19 0.01820 -0.01820 -0.01423 0.27035 45 A20 0.00080 -0.00080 0.00062 0.28071 46 A21 -0.01669 0.01669 -0.00131 0.28194 47 A22 0.00221 -0.00221 -0.02645 0.29263 48 A23 0.03578 -0.03578 0.00093 0.30586 49 A24 -0.05632 0.05632 0.00830 0.35503 50 A25 0.03203 -0.03203 0.00040 0.35509 51 A26 0.02436 -0.02436 -0.00479 0.35759 52 A27 -0.00406 0.00406 -0.00014 0.35779 53 A28 -0.01987 0.01987 0.00001 0.35803 54 A29 0.02225 -0.02225 0.00862 0.35813 55 A30 -0.01843 0.01843 0.00843 0.36007 56 A31 -0.00341 0.00341 -0.00006 0.36023 57 A32 -0.01944 0.01944 0.00555 0.37104 58 A33 0.03854 -0.03854 -0.00003 0.37107 59 A34 -0.01353 0.01353 -0.02953 0.40292 60 A35 0.03231 -0.03231 0.06196 0.52310 61 A36 -0.05119 0.05119 0.00113 0.55410 62 A37 0.02734 -0.02734 0.04349 1.10212 63 A38 -0.00022 0.00022 0.00007 1.10354 64 A39 0.00221 -0.00221 0.000001000.00000 65 A40 0.03021 -0.03021 0.000001000.00000 66 A41 0.01059 -0.01059 0.000001000.00000 67 A42 -0.02863 0.02863 0.000001000.00000 68 A43 -0.01349 0.01349 0.000001000.00000 69 A44 0.02917 -0.02917 0.000001000.00000 70 A45 0.00276 -0.00276 0.000001000.00000 71 A46 -0.00049 0.00049 0.000001000.00000 72 A47 -0.03015 0.03015 0.000001000.00000 73 A48 -0.01136 0.01136 0.000001000.00000 74 A49 0.01072 -0.01072 0.000001000.00000 75 D1 -0.17795 0.17795 0.000001000.00000 76 D2 -0.05625 0.05625 0.000001000.00000 77 D3 0.17568 -0.17568 0.000001000.00000 78 D4 0.04802 -0.04802 0.000001000.00000 79 D5 0.00060 -0.00060 0.000001000.00000 80 D6 -0.11121 0.11121 0.000001000.00000 81 D7 -0.04710 0.04710 0.000001000.00000 82 D8 0.10820 -0.10820 0.000001000.00000 83 D9 -0.00361 0.00361 0.000001000.00000 84 D10 0.06050 -0.06050 0.000001000.00000 85 D11 0.04678 -0.04678 0.000001000.00000 86 D12 -0.06502 0.06502 0.000001000.00000 87 D13 -0.00091 0.00091 0.000001000.00000 88 D14 -0.15254 0.15254 0.000001000.00000 89 D15 0.00706 -0.00706 0.000001000.00000 90 D16 -0.12375 0.12375 0.000001000.00000 91 D17 0.03586 -0.03586 0.000001000.00000 92 D18 -0.09710 0.09710 0.000001000.00000 93 D19 0.06250 -0.06250 0.000001000.00000 94 D20 0.02853 -0.02853 0.000001000.00000 95 D21 0.06217 -0.06217 0.000001000.00000 96 D22 0.09229 -0.09229 0.000001000.00000 97 D23 -0.02794 0.02794 0.000001000.00000 98 D24 0.00570 -0.00570 0.000001000.00000 99 D25 0.03582 -0.03582 0.000001000.00000 100 D26 -0.11809 0.11809 0.000001000.00000 101 D27 -0.08445 0.08445 0.000001000.00000 102 D28 -0.05434 0.05434 0.000001000.00000 103 D29 0.12997 -0.12997 0.000001000.00000 104 D30 -0.02290 0.02290 0.000001000.00000 105 D31 0.15224 -0.15224 0.000001000.00000 106 D32 -0.00064 0.00064 0.000001000.00000 107 D33 0.04528 -0.04528 0.000001000.00000 108 D34 -0.10760 0.10760 0.000001000.00000 109 D35 0.04284 -0.04284 0.000001000.00000 110 D36 -0.00505 0.00505 0.000001000.00000 111 D37 -0.04694 0.04694 0.000001000.00000 112 D38 -0.02273 0.02273 0.000001000.00000 113 D39 -0.07062 0.07062 0.000001000.00000 114 D40 -0.11251 0.11251 0.000001000.00000 115 D41 0.14197 -0.14197 0.000001000.00000 116 D42 0.09408 -0.09408 0.000001000.00000 117 D43 0.05219 -0.05219 0.000001000.00000 118 D44 0.01533 -0.01533 0.000001000.00000 119 D45 -0.00012 0.00012 0.000001000.00000 120 D46 0.01671 -0.01671 0.000001000.00000 121 D47 0.00127 -0.00127 0.000001000.00000 122 D48 -0.01390 0.01390 0.000001000.00000 123 D49 -0.02934 0.02934 0.000001000.00000 124 D50 0.00041 -0.00041 0.000001000.00000 125 D51 -0.01360 0.01360 0.000001000.00000 126 D52 -0.01591 0.01591 0.000001000.00000 127 D53 0.02948 -0.02948 0.000001000.00000 128 D54 0.01547 -0.01547 0.000001000.00000 129 D55 0.01316 -0.01316 0.000001000.00000 130 D56 -0.00325 0.00325 0.000001000.00000 131 D57 -0.01726 0.01726 0.000001000.00000 132 D58 -0.01957 0.01957 0.000001000.00000 133 D59 -0.00416 0.00416 0.000001000.00000 134 D60 -0.01895 0.01895 0.000001000.00000 135 D61 0.01272 -0.01272 0.000001000.00000 136 D62 -0.00206 0.00206 0.000001000.00000 137 D63 -0.05668 0.05668 0.000001000.00000 138 D64 -0.00472 0.00472 0.000001000.00000 139 D65 0.02060 -0.02060 0.000001000.00000 140 D66 -0.04321 0.04321 0.000001000.00000 141 D67 0.00874 -0.00874 0.000001000.00000 142 D68 0.03407 -0.03407 0.000001000.00000 143 D69 0.05846 -0.05846 0.000001000.00000 144 D70 0.04145 -0.04145 0.000001000.00000 145 D71 0.05576 -0.05576 0.000001000.00000 146 D72 -0.01957 0.01957 0.000001000.00000 147 D73 -0.03658 0.03658 0.000001000.00000 148 D74 -0.02226 0.02226 0.000001000.00000 149 D75 0.00847 -0.00847 0.000001000.00000 150 D76 -0.00854 0.00854 0.000001000.00000 151 D77 0.00577 -0.00577 0.000001000.00000 152 D78 0.00434 -0.00434 0.000001000.00000 153 D79 -0.00028 0.00028 0.000001000.00000 154 D80 0.01462 -0.01462 0.000001000.00000 155 D81 0.00687 -0.00687 0.000001000.00000 156 D82 0.00226 -0.00226 0.000001000.00000 157 D83 0.01716 -0.01716 0.000001000.00000 158 D84 -0.00861 0.00861 0.000001000.00000 159 D85 -0.01322 0.01322 0.000001000.00000 160 D86 0.00168 -0.00168 0.000001000.00000 RFO step: Lambda0=2.337426099D-01 Lambda=-2.75183836D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.300 Iteration 1 RMS(Cart)= 0.02871836 RMS(Int)= 0.00047665 Iteration 2 RMS(Cart)= 0.00044212 RMS(Int)= 0.00026073 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00026073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49701 0.11488 0.00000 -0.01944 -0.01961 2.47740 R2 2.49703 0.11420 0.00000 -0.01940 -0.01963 2.47740 R3 2.05022 0.00330 0.00000 -0.00219 -0.00219 2.04803 R4 2.91170 0.02740 0.00000 0.00357 0.00454 2.91624 R5 2.85980 -0.00681 0.00000 -0.00270 -0.00269 2.85711 R6 3.99610 -0.07046 0.00000 0.19894 0.19904 4.19515 R7 2.05010 0.00329 0.00000 -0.00212 -0.00212 2.04798 R8 2.86098 -0.00528 0.00000 -0.00224 -0.00217 2.85880 R9 3.83860 -0.06765 0.00000 0.17525 0.17547 4.01407 R10 2.27191 0.06761 0.00000 -0.00070 -0.00070 2.27121 R11 2.27201 0.06779 0.00000 -0.00072 -0.00072 2.27129 R12 2.82439 -0.03460 0.00000 -0.00435 -0.00455 2.81984 R13 2.05416 0.01383 0.00000 -0.00041 -0.00041 2.05375 R14 2.89700 -0.03353 0.00000 -0.00104 -0.00112 2.89588 R15 2.69293 -0.06851 0.00000 0.02996 0.02953 2.72246 R16 2.03305 0.00910 0.00000 -0.00058 -0.00058 2.03247 R17 2.82330 -0.03468 0.00000 -0.00398 -0.00411 2.81919 R18 2.03293 0.00893 0.00000 -0.00060 -0.00060 2.03233 R19 2.05628 0.01593 0.00000 -0.00049 -0.00049 2.05580 R20 2.89647 -0.03319 0.00000 -0.00089 -0.00096 2.89551 R21 2.06263 0.01342 0.00000 -0.00087 -0.00087 2.06176 R22 2.06020 0.01588 0.00000 -0.00084 -0.00084 2.05936 R23 3.15033 -0.07542 0.00000 0.03704 0.03677 3.18710 R24 2.06260 0.01339 0.00000 -0.00088 -0.00088 2.06172 R25 2.06011 0.01577 0.00000 -0.00085 -0.00085 2.05926 A1 1.74594 0.01057 0.00000 -0.03820 -0.03885 1.70709 A2 1.86832 -0.00059 0.00000 -0.01689 -0.01709 1.85123 A3 2.35097 -0.02248 0.00000 0.06501 0.06531 2.41628 A4 1.79250 0.00847 0.00000 -0.01820 -0.01844 1.77407 A5 1.73207 0.03096 0.00000 -0.01632 -0.01671 1.71536 A6 1.88968 -0.01073 0.00000 -0.00245 -0.00213 1.88755 A7 1.80010 -0.00726 0.00000 -0.01914 -0.01931 1.78079 A8 1.86572 -0.00116 0.00000 -0.01799 -0.01827 1.84745 A9 1.73076 0.02819 0.00000 -0.01691 -0.01741 1.71335 A10 1.74904 -0.00216 0.00000 -0.02434 -0.02408 1.72496 A11 2.35030 -0.02206 0.00000 0.06538 0.06578 2.41608 A12 1.84719 0.00543 0.00000 -0.01357 -0.01440 1.83280 A13 1.83563 -0.00280 0.00000 -0.01702 -0.01772 1.81791 A14 1.97232 -0.02982 0.00000 0.00535 0.00451 1.97683 A15 2.00807 0.02557 0.00000 -0.01620 -0.01617 1.99191 A16 2.26456 0.00850 0.00000 0.00113 0.00132 2.26588 A17 1.97087 -0.03132 0.00000 0.00492 0.00401 1.97489 A18 2.00935 0.02601 0.00000 -0.01611 -0.01605 1.99330 A19 2.26624 0.00972 0.00000 0.00141 0.00161 2.26785 A20 1.84548 -0.00398 0.00000 -0.00612 -0.00623 1.83925 A21 1.87631 -0.00977 0.00000 -0.00303 -0.00286 1.87345 A22 1.82397 0.00689 0.00000 -0.00682 -0.00701 1.81696 A23 1.93194 0.01280 0.00000 -0.00604 -0.00622 1.92572 A24 2.06015 -0.01034 0.00000 0.02638 0.02668 2.08683 A25 1.91342 0.00304 0.00000 -0.00669 -0.00682 1.90660 A26 1.96274 0.00809 0.00000 -0.00587 -0.00609 1.95665 A27 2.10979 -0.00236 0.00000 0.00079 0.00089 2.11068 A28 2.21028 -0.00580 0.00000 0.00497 0.00509 2.21536 A29 1.96076 0.00700 0.00000 -0.00601 -0.00616 1.95460 A30 2.21160 -0.00507 0.00000 0.00507 0.00515 2.21675 A31 2.11039 -0.00200 0.00000 0.00084 0.00092 2.11131 A32 1.91784 -0.00525 0.00000 0.00370 0.00337 1.92121 A33 1.73522 -0.00437 0.00000 -0.02605 -0.02593 1.70929 A34 1.87858 0.00620 0.00000 0.00067 0.00022 1.87880 A35 1.92884 0.01178 0.00000 -0.00592 -0.00608 1.92275 A36 2.06502 -0.00978 0.00000 0.02554 0.02575 2.09077 A37 1.90893 0.00216 0.00000 -0.00667 -0.00680 1.90213 A38 1.91190 0.00007 0.00000 0.00101 0.00113 1.91303 A39 1.90362 -0.00021 0.00000 -0.00055 -0.00052 1.90310 A40 1.86814 0.00709 0.00000 -0.00731 -0.00753 1.86061 A41 1.89210 0.00351 0.00000 -0.00090 -0.00094 1.89116 A42 1.96346 -0.00417 0.00000 0.00659 0.00651 1.96997 A43 1.92394 -0.00623 0.00000 0.00099 0.00117 1.92511 A44 1.86719 0.00714 0.00000 -0.00738 -0.00758 1.85961 A45 1.91461 0.00057 0.00000 0.00081 0.00087 1.91548 A46 1.90114 -0.00081 0.00000 -0.00031 -0.00023 1.90091 A47 1.96223 -0.00428 0.00000 0.00689 0.00685 1.96908 A48 1.92570 -0.00614 0.00000 0.00069 0.00083 1.92652 A49 1.89225 0.00357 0.00000 -0.00088 -0.00092 1.89133 D1 0.68185 -0.01614 0.00000 0.07230 0.07167 0.75352 D2 -2.72390 -0.00056 0.00000 0.03995 0.03954 -2.68436 D3 -0.68429 0.01549 0.00000 -0.07241 -0.07176 -0.75605 D4 2.71603 -0.00112 0.00000 -0.03916 -0.03880 2.67724 D5 -0.00001 0.00024 0.00000 0.00048 0.00045 0.00045 D6 2.48676 -0.00783 0.00000 0.05744 0.05726 2.54402 D7 -1.92254 -0.00448 0.00000 0.03019 0.03004 -1.89250 D8 -2.49028 0.00630 0.00000 -0.05724 -0.05712 -2.54741 D9 -0.00351 -0.00177 0.00000 -0.00027 -0.00032 -0.00383 D10 1.87037 0.00158 0.00000 -0.02752 -0.02754 1.84283 D11 1.92137 0.00485 0.00000 -0.02928 -0.02916 1.89222 D12 -1.87504 -0.00321 0.00000 0.02768 0.02765 -1.84739 D13 -0.00116 0.00014 0.00000 0.00044 0.00043 -0.00073 D14 -1.76142 -0.02784 0.00000 0.04069 0.04076 -1.72067 D15 1.07369 -0.00668 0.00000 -0.00183 -0.00190 1.07179 D16 0.42670 -0.00796 0.00000 0.04941 0.04935 0.47605 D17 -3.02137 0.01320 0.00000 0.00689 0.00669 -3.01468 D18 2.37020 -0.01154 0.00000 0.03659 0.03727 2.40748 D19 -1.07787 0.00962 0.00000 -0.00593 -0.00538 -1.08326 D20 3.00627 -0.00374 0.00000 -0.01706 -0.01688 2.98939 D21 -1.21251 0.00425 0.00000 -0.02865 -0.02857 -1.24107 D22 0.81999 0.00667 0.00000 -0.04090 -0.04089 0.77910 D23 1.03387 -0.00279 0.00000 0.01110 0.01114 1.04502 D24 3.09829 0.00520 0.00000 -0.00049 -0.00055 3.09774 D25 -1.15240 0.00762 0.00000 -0.01275 -0.01287 -1.16528 D26 -0.79033 -0.03052 0.00000 0.03758 0.03774 -0.75259 D27 1.27408 -0.02252 0.00000 0.02599 0.02605 1.30013 D28 -2.97661 -0.02010 0.00000 0.01373 0.01372 -2.96288 D29 -0.42008 0.01092 0.00000 -0.04883 -0.04869 -0.46876 D30 3.03423 -0.00929 0.00000 -0.00740 -0.00708 3.02715 D31 1.76137 0.02656 0.00000 -0.04296 -0.04342 1.71794 D32 -1.06751 0.00635 0.00000 -0.00153 -0.00182 -1.06933 D33 -2.22279 0.00492 0.00000 -0.01373 -0.01425 -2.23704 D34 1.23152 -0.01529 0.00000 0.02770 0.02736 1.25888 D35 -1.07536 0.00369 0.00000 -0.01818 -0.01820 -1.09356 D36 -3.09927 -0.00554 0.00000 -0.00028 -0.00023 -3.09949 D37 1.19549 -0.00807 0.00000 0.01779 0.01784 1.21333 D38 -3.01239 0.00411 0.00000 0.01447 0.01400 -2.99839 D39 1.24689 -0.00511 0.00000 0.03236 0.03198 1.27886 D40 -0.74153 -0.00764 0.00000 0.05044 0.05004 -0.69149 D41 0.71372 0.03233 0.00000 -0.04808 -0.04789 0.66583 D42 -1.31019 0.02310 0.00000 -0.03018 -0.02991 -1.34010 D43 2.98458 0.02057 0.00000 -0.01211 -0.01185 2.97273 D44 -1.07638 -0.00815 0.00000 -0.00993 -0.00959 -1.08597 D45 2.09288 -0.00570 0.00000 -0.00624 -0.00604 2.08684 D46 -3.10332 -0.00079 0.00000 0.00009 0.00025 -3.10306 D47 0.06594 0.00167 0.00000 0.00378 0.00380 0.06975 D48 0.95549 -0.00830 0.00000 -0.00782 -0.00767 0.94782 D49 -2.15843 -0.00585 0.00000 -0.00413 -0.00412 -2.16255 D50 -1.00007 0.00350 0.00000 0.00469 0.00454 -0.99553 D51 -3.06842 -0.00067 0.00000 0.00551 0.00533 -3.06309 D52 1.13342 0.00283 0.00000 0.00879 0.00847 1.14189 D53 -3.04347 0.00933 0.00000 0.00257 0.00257 -3.04090 D54 1.17136 0.00515 0.00000 0.00339 0.00336 1.17472 D55 -0.90999 0.00866 0.00000 0.00666 0.00650 -0.90349 D56 1.00654 -0.00286 0.00000 -0.00533 -0.00531 1.00123 D57 -1.06182 -0.00703 0.00000 -0.00451 -0.00452 -1.06634 D58 3.14002 -0.00353 0.00000 -0.00124 -0.00138 3.13864 D59 -0.00388 -0.00015 0.00000 0.00116 0.00121 -0.00267 D60 -3.11377 0.00245 0.00000 0.00455 0.00444 -3.10933 D61 3.10812 -0.00269 0.00000 -0.00288 -0.00269 3.10542 D62 -0.00177 -0.00009 0.00000 0.00051 0.00054 -0.00123 D63 1.21689 0.00476 0.00000 0.03053 0.03037 1.24727 D64 3.11467 0.00287 0.00000 -0.00138 -0.00153 3.11314 D65 -0.94928 0.00869 0.00000 0.00580 0.00557 -0.94372 D66 -1.95432 0.00225 0.00000 0.02746 0.02746 -1.92686 D67 -0.05655 0.00036 0.00000 -0.00444 -0.00444 -0.06099 D68 2.16269 0.00618 0.00000 0.00273 0.00266 2.16534 D69 -1.28105 0.00006 0.00000 -0.03053 -0.03038 -1.31143 D70 0.85194 -0.00040 0.00000 -0.02625 -0.02624 0.82570 D71 2.92059 0.00377 0.00000 -0.02702 -0.02698 2.89360 D72 0.90441 -0.00919 0.00000 -0.00521 -0.00499 0.89942 D73 3.03740 -0.00965 0.00000 -0.00092 -0.00085 3.03655 D74 -1.17714 -0.00548 0.00000 -0.00170 -0.00160 -1.17873 D75 3.13308 0.00124 0.00000 0.00199 0.00211 3.13519 D76 -1.01711 0.00077 0.00000 0.00628 0.00625 -1.01086 D77 1.05154 0.00494 0.00000 0.00550 0.00550 1.05704 D78 0.00378 0.00062 0.00000 -0.00074 -0.00079 0.00299 D79 -2.09910 -0.00223 0.00000 -0.00100 -0.00093 -2.10003 D80 2.06940 0.00047 0.00000 -0.00506 -0.00504 2.06436 D81 2.10468 0.00289 0.00000 -0.00038 -0.00051 2.10418 D82 0.00180 0.00004 0.00000 -0.00063 -0.00064 0.00116 D83 -2.11289 0.00275 0.00000 -0.00470 -0.00476 -2.11764 D84 -2.06440 0.00013 0.00000 0.00366 0.00358 -2.06082 D85 2.11590 -0.00271 0.00000 0.00341 0.00345 2.11935 D86 0.00122 -0.00001 0.00000 -0.00066 -0.00067 0.00055 Item Value Threshold Converged? Maximum Force 0.114884 0.000450 NO RMS Force 0.022118 0.000300 NO Maximum Displacement 0.100612 0.001800 NO RMS Displacement 0.028693 0.001200 NO Predicted change in Energy= 5.477642D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.419616 -0.100790 0.126015 2 6 0 -0.363157 0.674564 0.982187 3 1 0 -0.023115 0.972420 1.967182 4 6 0 -0.355229 -0.868614 0.976142 5 1 0 -0.012205 -1.166721 1.959993 6 6 0 -1.556075 -1.086212 0.082149 7 6 0 -1.561742 0.889731 0.086085 8 8 0 -1.994981 -2.103727 -0.383179 9 8 0 -2.002740 1.905078 -0.382087 10 6 0 1.306034 1.379656 -0.300365 11 6 0 1.027302 0.820631 -1.655521 12 6 0 1.027333 -0.620030 -1.658260 13 6 0 1.309872 -1.181219 -0.305167 14 1 0 1.260844 2.465280 -0.323032 15 1 0 0.882244 1.468476 -2.501709 16 1 0 0.881420 -1.265805 -2.505787 17 1 0 1.274409 -2.268111 -0.335056 18 6 0 2.566571 0.942336 0.453393 19 1 0 2.557500 1.366016 1.458764 20 1 0 3.443649 1.321230 -0.070787 21 6 0 2.567751 -0.744205 0.452795 22 1 0 2.558100 -1.167704 1.458216 23 1 0 3.445145 -1.122924 -0.070871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.358649 0.000000 3 H 3.207007 1.083773 0.000000 4 C 2.360924 1.543210 2.117042 0.000000 5 H 3.208631 2.114144 2.139181 1.083742 0.000000 6 C 1.310986 2.309427 3.184538 1.512814 2.432348 7 C 1.310982 1.511920 2.431612 2.310769 3.184587 8 O 2.109821 3.499424 4.344552 2.462122 3.209336 9 O 2.110796 2.462446 3.210581 3.500349 4.345517 10 C 4.031624 2.219976 2.659745 3.073106 3.651165 11 C 3.987998 2.985333 3.774969 3.419150 4.254655 12 C 3.915955 3.252906 4.096726 2.985523 3.804112 13 C 3.906703 2.810736 3.402732 2.124155 2.622794 14 H 4.509118 2.747297 3.020308 3.926117 4.474851 15 H 4.502200 3.784025 4.586582 4.369070 5.258430 16 H 4.379552 4.180905 5.082843 3.716301 4.555390 17 H 4.307631 3.616087 4.181496 2.516655 2.852312 18 C 5.104640 2.989086 2.999822 3.477027 3.656234 19 H 5.357185 3.038992 2.659508 3.702767 3.642715 20 H 6.036452 4.002338 4.036513 4.508098 4.717722 21 C 5.039305 3.298997 3.457275 2.972066 3.017670 22 H 5.262197 3.486302 3.391437 2.968052 2.618826 23 H 5.956420 4.340859 4.535741 3.950158 4.009937 6 7 8 9 10 6 C 0.000000 7 C 1.975955 0.000000 8 O 1.201875 3.060832 0.000000 9 O 3.059876 1.201912 4.008812 0.000000 10 C 3.797169 2.934879 4.799741 3.351228 0.000000 11 C 3.650943 3.121077 4.393736 3.461043 1.492196 12 C 3.149658 3.467770 3.600218 4.145616 2.433166 13 C 2.893560 3.562034 3.432078 4.528195 2.560883 14 H 4.551077 3.258332 5.610690 3.311842 1.086800 15 H 4.375860 3.606202 5.052447 3.606460 2.243525 16 H 3.559641 4.163314 3.671684 4.783616 3.470252 17 H 3.095575 4.265335 3.273874 5.306357 3.648069 18 C 4.609668 4.144956 5.548523 4.743786 1.532434 19 H 4.982970 4.367980 6.013065 4.947233 2.158909 20 H 5.551253 5.026405 6.434797 5.486433 2.150702 21 C 4.154550 4.456112 4.833805 5.348375 2.582628 22 H 4.338967 4.805089 4.999742 5.799135 3.339060 23 H 5.003695 5.398549 5.536649 6.240601 3.300208 11 12 13 14 15 11 C 0.000000 12 C 1.440663 0.000000 13 C 2.431194 1.491852 0.000000 14 H 2.129540 3.369940 3.646873 0.000000 15 H 1.075537 2.257058 3.468220 2.425611 0.000000 16 H 2.257753 1.075462 2.243536 4.339283 2.734284 17 H 3.368236 2.127931 1.087881 4.733426 4.337080 18 C 2.613749 3.044556 2.581510 2.151074 3.441862 19 H 3.512509 4.000203 3.340125 2.462620 4.301433 20 H 2.932698 3.482405 3.296997 2.477321 3.534382 21 C 3.044124 2.616268 1.532236 3.551156 4.057830 22 H 3.999022 3.515056 2.160503 4.249034 5.043703 23 H 3.483458 2.935732 2.148879 4.208321 4.380957 16 17 18 19 20 16 H 0.000000 17 H 2.423042 0.000000 18 C 4.058617 3.549409 0.000000 19 H 5.045135 4.250999 1.091035 0.000000 20 H 4.380296 4.202239 1.089767 1.768274 0.000000 21 C 3.445140 2.148425 1.686542 2.337758 2.303771 22 H 4.305136 2.464666 2.337094 2.533721 3.052350 23 H 3.538632 2.468469 2.304787 3.053280 2.444154 21 22 23 21 C 0.000000 22 H 1.091016 0.000000 23 H 1.089713 1.768321 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 2.430680 0.127759 -0.168252 2 6 0 0.333181 0.670015 -1.100821 3 1 0 -0.007805 0.895589 -2.104518 4 6 0 0.470468 -0.865506 -1.031361 5 1 0 0.182612 -1.232977 -2.009421 6 6 0 1.662938 -0.932893 -0.102879 7 6 0 1.482589 1.032968 -0.188118 8 8 0 2.183536 -1.885140 0.413558 9 8 0 1.813742 2.103121 0.247431 10 6 0 -1.427615 1.262499 0.114437 11 6 0 -1.132627 0.785719 1.497301 12 6 0 -0.997049 -0.647205 1.559408 13 6 0 -1.190380 -1.284987 0.224687 14 1 0 -1.485470 2.347553 0.093337 15 1 0 -1.071166 1.476880 2.319066 16 1 0 -0.812941 -1.242678 2.435841 17 1 0 -1.053497 -2.361583 0.300117 18 6 0 -2.621440 0.678218 -0.648290 19 1 0 -2.626304 1.061371 -1.669821 20 1 0 -3.543569 0.992067 -0.159652 21 6 0 -2.463793 -0.999477 -0.578214 22 1 0 -2.388293 -1.458962 -1.564870 23 1 0 -3.314873 -1.439277 -0.058874 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3258147 0.7493242 0.6245101 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 462.5948654486 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\endo\JOH_endo_OST2_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 0.005113 0.003958 -0.003285 Ang= 0.83 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = 0.123030499145 A.U. after 14 cycles NFock= 13 Conv=0.62D-08 -V/T= 1.0026 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 -0.112166213 -0.001181132 -0.017939477 2 6 0.049777160 -0.057624711 -0.058293357 3 1 -0.008724307 0.030748780 -0.003759034 4 6 0.059632445 0.082377538 -0.066665256 5 1 -0.007168608 -0.031305016 -0.004459682 6 6 0.067129298 -0.145246650 0.073877685 7 6 0.067091357 0.146080461 0.076739915 8 8 -0.009501696 -0.067524550 -0.038130542 9 8 -0.010434740 0.067273628 -0.038322590 10 6 -0.007704246 -0.022875964 -0.010321461 11 6 0.015980026 -0.094599979 0.060756777 12 6 0.014436392 0.096378352 0.060265846 13 6 -0.012329276 -0.001878264 -0.005314269 14 1 -0.013359154 0.013785920 0.009564179 15 1 -0.006632837 0.003501294 -0.007225512 16 1 -0.006161655 -0.003530556 -0.007048337 17 1 -0.007190759 -0.015779128 0.004933773 18 6 -0.048851305 -0.078094100 -0.020427490 19 1 -0.001126931 -0.002629899 0.015363710 20 1 0.013840186 0.000039959 -0.009513495 21 6 -0.049041896 0.079416301 -0.019777285 22 1 -0.001189046 0.002565736 0.015302181 23 1 0.013695805 0.000101980 -0.009606280 ------------------------------------------------------------------- Cartesian Forces: Max 0.146080461 RMS 0.048292217 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.136399539 RMS 0.024947871 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 --- -0.01493 0.00373 0.00627 0.00982 0.01149 Eigenvalues --- 0.01296 0.01604 0.01945 0.02160 0.02699 Eigenvalues --- 0.03255 0.03352 0.03720 0.03796 0.04219 Eigenvalues --- 0.04764 0.04999 0.05253 0.05434 0.05825 Eigenvalues --- 0.06077 0.06710 0.07155 0.07191 0.07390 Eigenvalues --- 0.07580 0.09336 0.09550 0.10803 0.11309 Eigenvalues --- 0.12769 0.12899 0.14309 0.15639 0.15986 Eigenvalues --- 0.16042 0.17465 0.19192 0.19783 0.23480 Eigenvalues --- 0.23651 0.25028 0.25746 0.26737 0.27826 Eigenvalues --- 0.28199 0.28577 0.30589 0.35456 0.35509 Eigenvalues --- 0.35732 0.35779 0.35789 0.35803 0.35976 Eigenvalues --- 0.36024 0.37091 0.37107 0.39768 0.49941 Eigenvalues --- 0.54776 1.09490 1.103541000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R6 R9 D17 D19 D30 1 0.38950 0.32829 0.25813 0.25422 -0.22000 D4 D2 D34 D68 D49 1 -0.20581 0.18035 -0.17489 0.16994 -0.15072 QST in optimization variable space. Eigenvectors 1 and 37 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.21595 -0.21595 -0.25918 0.17465 2 R2 0.21486 -0.21486 -0.00042 0.00373 3 R3 0.00901 -0.00901 -0.00055 0.00627 4 R4 0.03624 -0.03624 0.00024 0.00982 5 R5 -0.02518 0.02518 0.00002 0.01149 6 R6 -0.40706 0.40706 -0.00025 0.01296 7 R7 0.00893 -0.00893 0.00083 0.01604 8 R8 -0.02114 0.02114 -0.00597 0.01945 9 R9 -0.39957 0.39957 0.00425 0.02160 10 R10 0.05702 -0.05702 -0.00153 0.02699 11 R11 0.05718 -0.05718 0.00300 0.03255 12 R12 -0.10014 0.10014 -0.00246 0.03352 13 R13 0.03209 -0.03209 -0.00016 0.03720 14 R14 -0.08977 0.08977 0.00033 0.03796 15 R15 -0.18706 0.18706 0.00033 0.04219 16 R16 0.02078 -0.02078 0.00150 0.04764 17 R17 -0.10178 0.10178 -0.00068 0.04999 18 R18 0.02043 -0.02043 -0.00107 0.05253 19 R19 0.03702 -0.03702 -0.00037 0.05434 20 R20 -0.09077 0.09077 0.00432 0.05825 21 R21 0.03183 -0.03183 0.00057 0.06077 22 R22 0.03729 -0.03729 -0.00305 0.06710 23 R23 -0.27592 0.27592 -0.00285 0.07155 24 R24 0.03176 -0.03176 -0.00056 0.07191 25 R25 0.03704 -0.03704 -0.00081 0.07390 26 A1 0.13255 -0.13255 -0.00036 0.07580 27 A2 0.02684 -0.02684 -0.00399 0.09336 28 A3 -0.09132 0.09132 0.00699 0.09550 29 A4 -0.00978 0.00978 0.00381 0.10803 30 A5 0.09278 -0.09278 -0.00426 0.11309 31 A6 -0.01749 0.01749 0.00366 0.12769 32 A7 0.00275 -0.00275 -0.01209 0.12899 33 A8 0.01786 -0.01786 -0.00823 0.14309 34 A9 0.08783 -0.08783 -0.03416 0.15639 35 A10 0.02578 -0.02578 -0.00065 0.15986 36 A11 -0.09172 0.09172 0.01098 0.16042 37 A12 -0.01545 0.01545 0.00384 -0.01493 38 A13 0.01832 -0.01832 -0.00077 0.19192 39 A14 -0.10778 0.10778 0.00369 0.19783 40 A15 0.10980 -0.10980 -0.01340 0.23480 41 A16 0.04242 -0.04242 0.00011 0.23651 42 A17 -0.11161 0.11161 0.00817 0.25028 43 A18 0.11199 -0.11199 -0.00035 0.25746 44 A19 0.04696 -0.04696 -0.01371 0.26737 45 A20 -0.01840 0.01840 0.00007 0.27826 46 A21 -0.04763 0.04763 -0.00297 0.28199 47 A22 -0.01798 0.01798 -0.01963 0.28577 48 A23 0.05429 -0.05429 0.00071 0.30589 49 A24 -0.02860 0.02860 0.00759 0.35456 50 A25 0.04447 -0.04447 0.00004 0.35509 51 A26 0.03003 -0.03003 0.00642 0.35732 52 A27 -0.00659 0.00659 0.00016 0.35779 53 A28 -0.02279 0.02279 0.00294 0.35789 54 A29 0.02494 -0.02494 0.00000 0.35803 55 A30 -0.01937 0.01937 0.00466 0.35976 56 A31 -0.00499 0.00499 -0.00009 0.36024 57 A32 -0.02730 0.02730 0.00405 0.37091 58 A33 -0.00839 0.00839 0.00000 0.37107 59 A34 -0.02568 0.02568 -0.02679 0.39768 60 A35 0.04714 -0.04714 0.05487 0.49941 61 A36 -0.01913 0.01913 0.00044 0.54776 62 A37 0.03391 -0.03391 0.04054 1.09490 63 A38 0.00238 -0.00238 0.00001 1.10354 64 A39 0.00376 -0.00376 0.000001000.00000 65 A40 0.03871 -0.03871 0.000001000.00000 66 A41 0.02153 -0.02153 0.000001000.00000 67 A42 -0.03966 0.03966 0.000001000.00000 68 A43 -0.02577 0.02577 0.000001000.00000 69 A44 0.03631 -0.03631 0.000001000.00000 70 A45 0.00825 -0.00825 0.000001000.00000 71 A46 -0.00146 0.00146 0.000001000.00000 72 A47 -0.04213 0.04213 0.000001000.00000 73 A48 -0.02202 0.02202 0.000001000.00000 74 A49 0.02188 -0.02188 0.000001000.00000 75 D1 -0.10740 0.10740 0.000001000.00000 76 D2 0.03137 -0.03137 0.000001000.00000 77 D3 0.10197 -0.10197 0.000001000.00000 78 D4 -0.04809 0.04809 0.000001000.00000 79 D5 0.00242 -0.00242 0.000001000.00000 80 D6 -0.03630 0.03630 0.000001000.00000 81 D7 0.00531 -0.00531 0.000001000.00000 82 D8 0.03008 -0.03008 0.000001000.00000 83 D9 -0.00865 0.00865 0.000001000.00000 84 D10 0.03296 -0.03296 0.000001000.00000 85 D11 -0.00401 0.00401 0.000001000.00000 86 D12 -0.04273 0.04273 0.000001000.00000 87 D13 -0.00112 0.00112 0.000001000.00000 88 D14 -0.17771 0.17771 0.000001000.00000 89 D15 0.00825 -0.00825 0.000001000.00000 90 D16 -0.08120 0.08120 0.000001000.00000 91 D17 0.10476 -0.10476 0.000001000.00000 92 D18 -0.07267 0.07267 0.000001000.00000 93 D19 0.11329 -0.11329 0.000001000.00000 94 D20 0.00007 -0.00007 0.000001000.00000 95 D21 0.03080 -0.03080 0.000001000.00000 96 D22 0.05228 -0.05228 0.000001000.00000 97 D23 -0.01934 0.01934 0.000001000.00000 98 D24 0.01139 -0.01139 0.000001000.00000 99 D25 0.03287 -0.03287 0.000001000.00000 100 D26 -0.11663 0.11663 0.000001000.00000 101 D27 -0.08591 0.08591 0.000001000.00000 102 D28 -0.06443 0.06443 0.000001000.00000 103 D29 0.09685 -0.09685 0.000001000.00000 104 D30 -0.07642 0.07642 0.000001000.00000 105 D31 0.16981 -0.16981 0.000001000.00000 106 D32 -0.00345 0.00345 0.000001000.00000 107 D33 0.04106 -0.04106 0.000001000.00000 108 D34 -0.13221 0.13221 0.000001000.00000 109 D35 0.02790 -0.02790 0.000001000.00000 110 D36 -0.01180 0.01180 0.000001000.00000 111 D37 -0.03796 0.03796 0.000001000.00000 112 D38 0.00412 -0.00412 0.000001000.00000 113 D39 -0.03558 0.03558 0.000001000.00000 114 D40 -0.06173 0.06173 0.000001000.00000 115 D41 0.13144 -0.13144 0.000001000.00000 116 D42 0.09174 -0.09174 0.000001000.00000 117 D43 0.06558 -0.06558 0.000001000.00000 118 D44 -0.00146 0.00146 0.000001000.00000 119 D45 -0.02183 0.02183 0.000001000.00000 120 D46 0.03809 -0.03809 0.000001000.00000 121 D47 0.01772 -0.01772 0.000001000.00000 122 D48 -0.05579 0.05579 0.000001000.00000 123 D49 -0.07616 0.07616 0.000001000.00000 124 D50 0.01907 -0.01907 0.000001000.00000 125 D51 -0.01066 0.01066 0.000001000.00000 126 D52 -0.00384 0.00384 0.000001000.00000 127 D53 0.07292 -0.07292 0.000001000.00000 128 D54 0.04319 -0.04319 0.000001000.00000 129 D55 0.05001 -0.05001 0.000001000.00000 130 D56 -0.02508 0.02508 0.000001000.00000 131 D57 -0.05481 0.05481 0.000001000.00000 132 D58 -0.04799 0.04799 0.000001000.00000 133 D59 -0.00620 0.00620 0.000001000.00000 134 D60 -0.02544 0.02544 0.000001000.00000 135 D61 0.01610 -0.01610 0.000001000.00000 136 D62 -0.00314 0.00314 0.000001000.00000 137 D63 -0.01404 0.01404 0.000001000.00000 138 D64 -0.01413 0.01413 0.000001000.00000 139 D65 0.06559 -0.06559 0.000001000.00000 140 D66 0.00350 -0.00350 0.000001000.00000 141 D67 0.00341 -0.00341 0.000001000.00000 142 D68 0.08313 -0.08313 0.000001000.00000 143 D69 0.01821 -0.01821 0.000001000.00000 144 D70 -0.00570 0.00570 0.000001000.00000 145 D71 0.02479 -0.02479 0.000001000.00000 146 D72 -0.06060 0.06060 0.000001000.00000 147 D73 -0.08451 0.08451 0.000001000.00000 148 D74 -0.05402 0.05402 0.000001000.00000 149 D75 0.02478 -0.02478 0.000001000.00000 150 D76 0.00088 -0.00088 0.000001000.00000 151 D77 0.03137 -0.03137 0.000001000.00000 152 D78 0.00771 -0.00771 0.000001000.00000 153 D79 -0.00162 0.00162 0.000001000.00000 154 D80 0.01524 -0.01524 0.000001000.00000 155 D81 0.01283 -0.01283 0.000001000.00000 156 D82 0.00351 -0.00351 0.000001000.00000 157 D83 0.02036 -0.02036 0.000001000.00000 158 D84 -0.00540 0.00540 0.000001000.00000 159 D85 -0.01472 0.01472 0.000001000.00000 160 D86 0.00213 -0.00213 0.000001000.00000 RFO step: Lambda0=3.608153665D-01 Lambda=-2.49855266D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.205 Iteration 1 RMS(Cart)= 0.03179751 RMS(Int)= 0.00031164 Iteration 2 RMS(Cart)= 0.00027578 RMS(Int)= 0.00015578 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00015578 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.47740 0.13640 0.00000 -0.03367 -0.03380 2.44361 R2 2.47740 0.13585 0.00000 -0.03337 -0.03351 2.44388 R3 2.04803 0.00230 0.00000 -0.00384 -0.00384 2.04419 R4 2.91624 0.02860 0.00000 -0.00755 -0.00693 2.90931 R5 2.85711 -0.00672 0.00000 0.00284 0.00285 2.85996 R6 4.19515 -0.06552 0.00000 0.19555 0.19565 4.39080 R7 2.04798 0.00229 0.00000 -0.00378 -0.00378 2.04419 R8 2.85880 -0.00508 0.00000 0.00236 0.00240 2.86120 R9 4.01407 -0.06162 0.00000 0.18240 0.18250 4.19657 R10 2.27121 0.07540 0.00000 -0.00795 -0.00795 2.26327 R11 2.27129 0.07559 0.00000 -0.00798 -0.00798 2.26330 R12 2.81984 -0.04291 0.00000 0.00538 0.00526 2.82511 R13 2.05375 0.01413 0.00000 -0.00584 -0.00584 2.04791 R14 2.89588 -0.03761 0.00000 0.01161 0.01156 2.90744 R15 2.72246 -0.07286 0.00000 0.04357 0.04332 2.76578 R16 2.03247 0.00869 0.00000 -0.00455 -0.00455 2.02792 R17 2.81919 -0.04294 0.00000 0.00607 0.00600 2.82519 R18 2.03233 0.00851 0.00000 -0.00451 -0.00451 2.02781 R19 2.05580 0.01586 0.00000 -0.00716 -0.00716 2.04863 R20 2.89551 -0.03707 0.00000 0.01182 0.01177 2.90728 R21 2.06176 0.01315 0.00000 -0.00663 -0.00663 2.05513 R22 2.05936 0.01573 0.00000 -0.00750 -0.00750 2.05186 R23 3.18710 -0.08282 0.00000 0.06121 0.06103 3.24813 R24 2.06172 0.01312 0.00000 -0.00662 -0.00662 2.05510 R25 2.05926 0.01561 0.00000 -0.00746 -0.00746 2.05179 A1 1.70709 0.01116 0.00000 -0.03230 -0.03216 1.67493 A2 1.85123 -0.00232 0.00000 -0.01266 -0.01257 1.83867 A3 2.41628 -0.02576 0.00000 0.04407 0.04415 2.46043 A4 1.77407 0.01030 0.00000 -0.00866 -0.00887 1.76520 A5 1.71536 0.03610 0.00000 -0.01745 -0.01741 1.69795 A6 1.88755 -0.01178 0.00000 0.00185 0.00206 1.88961 A7 1.78079 -0.00862 0.00000 -0.01176 -0.01198 1.76881 A8 1.84745 -0.00268 0.00000 -0.01181 -0.01180 1.83564 A9 1.71335 0.03335 0.00000 -0.01660 -0.01669 1.69665 A10 1.72496 -0.00321 0.00000 -0.01801 -0.01787 1.70709 A11 2.41608 -0.02547 0.00000 0.04436 0.04450 2.46058 A12 1.83280 0.00697 0.00000 -0.00576 -0.00622 1.82658 A13 1.81791 -0.00223 0.00000 -0.01234 -0.01290 1.80501 A14 1.97683 -0.03463 0.00000 0.01674 0.01652 1.99335 A15 1.99191 0.03338 0.00000 -0.01540 -0.01549 1.97642 A16 2.26588 0.00662 0.00000 -0.00827 -0.00820 2.25767 A17 1.97489 -0.03619 0.00000 0.01734 0.01706 1.99195 A18 1.99330 0.03379 0.00000 -0.01597 -0.01606 1.97724 A19 2.26785 0.00796 0.00000 -0.00898 -0.00892 2.25894 A20 1.83925 -0.00525 0.00000 -0.00192 -0.00203 1.83722 A21 1.87345 -0.01081 0.00000 0.00575 0.00586 1.87931 A22 1.81696 0.00828 0.00000 -0.00186 -0.00198 1.81497 A23 1.92572 0.01484 0.00000 -0.00995 -0.00998 1.91574 A24 2.08683 -0.01131 0.00000 0.01844 0.01863 2.10546 A25 1.90660 0.00254 0.00000 -0.01001 -0.01003 1.89657 A26 1.95665 0.00914 0.00000 -0.00615 -0.00625 1.95040 A27 2.11068 -0.00215 0.00000 0.00197 0.00202 2.11270 A28 2.21536 -0.00708 0.00000 0.00416 0.00421 2.21958 A29 1.95460 0.00777 0.00000 -0.00555 -0.00562 1.94898 A30 2.21675 -0.00618 0.00000 0.00377 0.00380 2.22055 A31 2.11131 -0.00167 0.00000 0.00180 0.00183 2.11314 A32 1.92121 -0.00627 0.00000 0.00497 0.00472 1.92593 A33 1.70929 -0.00572 0.00000 -0.01485 -0.01475 1.69454 A34 1.87880 0.00799 0.00000 0.00330 0.00301 1.88182 A35 1.92275 0.01376 0.00000 -0.00825 -0.00829 1.91446 A36 2.09077 -0.01077 0.00000 0.01639 0.01651 2.10728 A37 1.90213 0.00188 0.00000 -0.00756 -0.00758 1.89455 A38 1.91303 0.00021 0.00000 0.00085 0.00091 1.91394 A39 1.90310 -0.00031 0.00000 -0.00139 -0.00137 1.90173 A40 1.86061 0.00768 0.00000 -0.00924 -0.00930 1.85131 A41 1.89116 0.00399 0.00000 -0.00305 -0.00309 1.88807 A42 1.96997 -0.00456 0.00000 0.00917 0.00910 1.97907 A43 1.92511 -0.00694 0.00000 0.00338 0.00346 1.92857 A44 1.85961 0.00789 0.00000 -0.00900 -0.00907 1.85054 A45 1.91548 0.00071 0.00000 -0.00023 -0.00018 1.91530 A46 1.90091 -0.00104 0.00000 -0.00038 -0.00035 1.90056 A47 1.96908 -0.00469 0.00000 0.00972 0.00966 1.97874 A48 1.92652 -0.00691 0.00000 0.00273 0.00281 1.92933 A49 1.89133 0.00408 0.00000 -0.00310 -0.00314 1.88819 D1 0.75352 -0.01829 0.00000 0.03457 0.03428 0.78780 D2 -2.68436 -0.00126 0.00000 0.01262 0.01226 -2.67210 D3 -0.75605 0.01757 0.00000 -0.03387 -0.03357 -0.78962 D4 2.67724 -0.00044 0.00000 -0.00946 -0.00909 2.66815 D5 0.00045 0.00018 0.00000 -0.00037 -0.00034 0.00011 D6 2.54402 -0.00929 0.00000 0.03473 0.03483 2.57886 D7 -1.89250 -0.00547 0.00000 0.01518 0.01523 -1.87726 D8 -2.54741 0.00753 0.00000 -0.03388 -0.03401 -2.58141 D9 -0.00383 -0.00195 0.00000 0.00122 0.00116 -0.00267 D10 1.84283 0.00188 0.00000 -0.01834 -0.01843 1.82440 D11 1.89222 0.00595 0.00000 -0.01498 -0.01500 1.87722 D12 -1.84739 -0.00353 0.00000 0.02012 0.02017 -1.82722 D13 -0.00073 0.00030 0.00000 0.00057 0.00058 -0.00015 D14 -1.72067 -0.03304 0.00000 0.03083 0.03107 -1.68959 D15 1.07179 -0.00809 0.00000 0.00137 0.00148 1.07327 D16 0.47605 -0.00882 0.00000 0.02570 0.02569 0.50174 D17 -3.01468 0.01612 0.00000 -0.00376 -0.00391 -3.01859 D18 2.40748 -0.01302 0.00000 0.01994 0.02043 2.42791 D19 -1.08326 0.01193 0.00000 -0.00952 -0.00916 -1.09242 D20 2.98939 -0.00527 0.00000 -0.00946 -0.00928 2.98011 D21 -1.24107 0.00406 0.00000 -0.01912 -0.01901 -1.26008 D22 0.77910 0.00617 0.00000 -0.02886 -0.02879 0.75030 D23 1.04502 -0.00304 0.00000 0.00768 0.00772 1.05274 D24 3.09774 0.00630 0.00000 -0.00198 -0.00200 3.09574 D25 -1.16528 0.00841 0.00000 -0.01172 -0.01179 -1.17706 D26 -0.75259 -0.03569 0.00000 0.03074 0.03070 -0.72190 D27 1.30013 -0.02635 0.00000 0.02107 0.02097 1.32110 D28 -2.96288 -0.02425 0.00000 0.01134 0.01119 -2.95170 D29 -0.46876 0.01206 0.00000 -0.02788 -0.02783 -0.49659 D30 3.02715 -0.01206 0.00000 -0.00127 -0.00109 3.02606 D31 1.71794 0.03191 0.00000 -0.03048 -0.03085 1.68709 D32 -1.06933 0.00779 0.00000 -0.00388 -0.00411 -1.07344 D33 -2.23704 0.00633 0.00000 -0.00179 -0.00218 -2.23922 D34 1.25888 -0.01779 0.00000 0.02481 0.02455 1.28343 D35 -1.09356 0.00376 0.00000 -0.01292 -0.01300 -1.10656 D36 -3.09949 -0.00685 0.00000 0.00160 0.00159 -3.09791 D37 1.21333 -0.00886 0.00000 0.01488 0.01490 1.22823 D38 -2.99839 0.00590 0.00000 0.00724 0.00693 -2.99146 D39 1.27886 -0.00471 0.00000 0.02177 0.02152 1.30038 D40 -0.69149 -0.00672 0.00000 0.03504 0.03483 -0.65667 D41 0.66583 0.03745 0.00000 -0.03808 -0.03789 0.62794 D42 -1.34010 0.02684 0.00000 -0.02356 -0.02330 -1.36340 D43 2.97273 0.02483 0.00000 -0.01028 -0.00999 2.96274 D44 -1.08597 -0.00960 0.00000 -0.00534 -0.00521 -1.09118 D45 2.08684 -0.00691 0.00000 -0.00464 -0.00457 2.08227 D46 -3.10306 -0.00126 0.00000 -0.00624 -0.00618 -3.10924 D47 0.06975 0.00143 0.00000 -0.00554 -0.00554 0.06420 D48 0.94782 -0.00963 0.00000 0.00167 0.00177 0.94959 D49 -2.16255 -0.00694 0.00000 0.00237 0.00241 -2.16015 D50 -0.99553 0.00385 0.00000 -0.00065 -0.00071 -0.99624 D51 -3.06309 -0.00093 0.00000 0.00338 0.00331 -3.05978 D52 1.14189 0.00316 0.00000 0.00529 0.00512 1.14701 D53 -3.04090 0.01073 0.00000 -0.00734 -0.00738 -3.04828 D54 1.17472 0.00596 0.00000 -0.00332 -0.00336 1.17136 D55 -0.90349 0.01004 0.00000 -0.00140 -0.00155 -0.90503 D56 1.00123 -0.00331 0.00000 0.00067 0.00068 1.00191 D57 -1.06634 -0.00808 0.00000 0.00469 0.00470 -1.06164 D58 3.13864 -0.00400 0.00000 0.00661 0.00651 -3.13803 D59 -0.00267 -0.00002 0.00000 0.00206 0.00208 -0.00059 D60 -3.10933 0.00267 0.00000 0.00155 0.00149 -3.10784 D61 3.10542 -0.00278 0.00000 0.00124 0.00132 3.10675 D62 -0.00123 -0.00009 0.00000 0.00073 0.00074 -0.00050 D63 1.24727 0.00613 0.00000 0.01856 0.01849 1.26576 D64 3.11314 0.00311 0.00000 -0.00049 -0.00055 3.11259 D65 -0.94372 0.00995 0.00000 -0.00504 -0.00517 -0.94888 D66 -1.92686 0.00351 0.00000 0.01910 0.01910 -1.90776 D67 -0.06099 0.00049 0.00000 0.00005 0.00005 -0.06094 D68 2.16534 0.00733 0.00000 -0.00450 -0.00456 2.16078 D69 -1.31143 -0.00046 0.00000 -0.01982 -0.01971 -1.33114 D70 0.82570 -0.00088 0.00000 -0.01371 -0.01370 0.81200 D71 2.89360 0.00386 0.00000 -0.01784 -0.01782 2.87578 D72 0.89942 -0.01061 0.00000 0.00384 0.00401 0.90342 D73 3.03655 -0.01103 0.00000 0.00995 0.01002 3.04657 D74 -1.17873 -0.00629 0.00000 0.00583 0.00590 -1.17284 D75 3.13519 0.00171 0.00000 -0.00116 -0.00108 3.13412 D76 -1.01086 0.00129 0.00000 0.00494 0.00493 -1.00592 D77 1.05704 0.00604 0.00000 0.00082 0.00082 1.05786 D78 0.00299 0.00069 0.00000 -0.00149 -0.00151 0.00148 D79 -2.10003 -0.00264 0.00000 -0.00100 -0.00094 -2.10096 D80 2.06436 0.00033 0.00000 -0.00570 -0.00568 2.05868 D81 2.10418 0.00335 0.00000 -0.00113 -0.00121 2.10297 D82 0.00116 0.00001 0.00000 -0.00064 -0.00064 0.00052 D83 -2.11764 0.00298 0.00000 -0.00534 -0.00538 -2.12302 D84 -2.06082 0.00034 0.00000 0.00371 0.00367 -2.05715 D85 2.11935 -0.00299 0.00000 0.00420 0.00424 2.12359 D86 0.00055 -0.00003 0.00000 -0.00050 -0.00050 0.00005 Item Value Threshold Converged? Maximum Force 0.136400 0.000450 NO RMS Force 0.024948 0.000300 NO Maximum Displacement 0.107055 0.001800 NO RMS Displacement 0.031698 0.001200 NO Predicted change in Energy= 6.553840D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.461346 -0.105765 0.138986 2 6 0 -0.412290 0.660952 1.020314 3 1 0 -0.056938 0.945933 2.001472 4 6 0 -0.411880 -0.878588 1.018074 5 1 0 -0.056188 -1.163079 1.999251 6 6 0 -1.598137 -1.067620 0.096385 7 6 0 -1.595481 0.853905 0.096576 8 8 0 -2.036249 -2.075004 -0.380742 9 8 0 -2.028770 1.861679 -0.384165 10 6 0 1.338658 1.391656 -0.320935 11 6 0 1.050837 0.838731 -1.679760 12 6 0 1.047714 -0.624852 -1.680225 13 6 0 1.334150 -1.177912 -0.321114 14 1 0 1.300982 2.474309 -0.350336 15 1 0 0.904460 1.487713 -2.521781 16 1 0 0.898267 -1.273466 -2.521921 17 1 0 1.295165 -2.260866 -0.351780 18 6 0 2.600320 0.963582 0.448543 19 1 0 2.584787 1.396104 1.446239 20 1 0 3.475642 1.341598 -0.070952 21 6 0 2.596679 -0.755249 0.449762 22 1 0 2.578793 -1.185941 1.448195 23 1 0 3.470138 -1.138465 -0.068984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.358649 0.000000 3 H 3.218090 1.081740 0.000000 4 C 2.360162 1.539542 2.102839 0.000000 5 H 3.219206 2.100527 2.109013 1.081739 0.000000 6 C 1.293101 2.290816 3.171600 1.514084 2.451044 7 C 1.293248 1.513428 2.450350 2.291638 3.171407 8 O 2.080559 3.476443 4.326508 2.454928 3.227478 9 O 2.081261 2.455059 3.227689 3.477021 4.326767 10 C 4.110211 2.323510 2.745894 3.164069 3.722301 11 C 4.066367 3.076157 3.845793 3.516679 4.332189 12 C 3.986537 3.328335 4.152411 3.078248 3.879024 13 C 3.970766 2.868955 3.440966 2.220729 2.705060 14 H 4.588173 2.846444 3.116229 4.006040 4.537958 15 H 4.576845 3.868308 4.655925 4.456760 5.328159 16 H 4.441954 4.243461 5.128278 3.795257 4.622138 17 H 4.358519 3.651721 4.201135 2.588667 2.925515 18 C 5.182644 3.081287 3.077811 3.576493 3.739574 19 H 5.424757 3.115178 2.736722 3.786497 3.718869 20 H 6.114472 4.095138 4.114683 4.607389 4.799268 21 C 5.109015 3.374174 3.513333 3.064248 3.099184 22 H 5.318253 3.541281 3.434833 3.037037 2.692083 23 H 6.024303 4.415622 4.590399 4.039714 4.088175 6 7 8 9 10 6 C 0.000000 7 C 1.921527 0.000000 8 O 1.197670 3.000103 0.000000 9 O 2.999528 1.197689 3.936692 0.000000 10 C 3.853175 3.012086 4.838523 3.400661 0.000000 11 C 3.715633 3.187255 4.439302 3.494133 1.494982 12 C 3.217594 3.511442 3.647248 4.162615 2.449209 13 C 2.963912 3.589635 3.488254 4.533466 2.569571 14 H 4.598882 3.348871 5.642188 3.385809 1.083708 15 H 4.432552 3.675216 5.091638 3.648711 2.245324 16 H 3.623525 4.195356 3.720013 4.792357 3.484417 17 H 3.161627 4.273015 3.336720 5.295751 3.652911 18 C 4.677269 4.211966 5.605220 4.788367 1.538549 19 H 5.038740 4.426083 6.061388 4.985183 2.162351 20 H 5.619215 5.097274 6.492310 5.537792 2.152138 21 C 4.221248 4.504256 4.888303 5.379454 2.604955 22 H 4.391826 4.838637 5.043218 5.820238 3.363296 23 H 5.071467 5.445864 5.594157 6.272016 3.317860 11 12 13 14 15 11 C 0.000000 12 C 1.463587 0.000000 13 C 2.448067 1.495026 0.000000 14 H 2.122512 3.381945 3.652489 0.000000 15 H 1.073128 2.278524 3.483264 2.417804 0.000000 16 H 2.279011 1.073073 2.245590 4.350147 2.761187 17 H 3.380937 2.121919 1.084090 4.735179 4.348955 18 C 2.635557 3.076583 2.604142 2.146808 3.460272 19 H 3.526406 4.027610 3.363509 2.457309 4.310114 20 H 2.953104 3.514474 3.316098 2.467841 3.555122 21 C 3.076567 2.636881 1.538465 3.570579 4.089566 22 H 4.027164 3.527894 2.163251 4.273751 5.070752 23 H 3.515241 2.954324 2.151179 4.223332 4.415397 16 17 18 19 20 16 H 0.000000 17 H 2.417023 0.000000 18 C 4.089624 3.569455 0.000000 19 H 5.071218 4.274275 1.087527 0.000000 20 H 4.414598 4.220319 1.085799 1.760245 0.000000 21 C 3.461798 2.145528 1.718835 2.370955 2.332485 22 H 4.312035 2.458266 2.370700 2.582053 3.082304 23 H 3.556633 2.463790 2.333028 3.082821 2.480070 21 22 23 21 C 0.000000 22 H 1.087513 0.000000 23 H 1.085763 1.760279 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 2.464965 0.137257 -0.152897 2 6 0 0.384408 0.651845 -1.137634 3 1 0 0.039267 0.852469 -2.143013 4 6 0 0.535416 -0.878116 -1.056348 5 1 0 0.245977 -1.243478 -2.032511 6 6 0 1.699615 -0.903041 -0.088634 7 6 0 1.507892 1.006335 -0.187590 8 8 0 2.216786 -1.837471 0.453389 9 8 0 1.821831 2.074300 0.254396 10 6 0 -1.478347 1.266990 0.107531 11 6 0 -1.187963 0.811413 1.501482 12 6 0 -1.040850 -0.642791 1.577209 13 6 0 -1.221011 -1.286238 0.239816 14 1 0 -1.548506 2.348135 0.082486 15 1 0 -1.137401 1.511388 2.313321 16 1 0 -0.859533 -1.232102 2.455460 17 1 0 -1.076808 -2.357128 0.327290 18 6 0 -2.662436 0.678367 -0.678974 19 1 0 -2.652654 1.061964 -1.696556 20 1 0 -3.589319 0.991300 -0.207889 21 6 0 -2.489628 -1.029536 -0.591803 22 1 0 -2.392533 -1.503618 -1.565714 23 1 0 -3.339720 -1.472981 -0.082313 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3270343 0.7238264 0.6130364 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 460.5229467072 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\endo\JOH_endo_OST2_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 0.004560 0.005017 -0.002183 Ang= 0.82 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = 0.187858355373 A.U. after 15 cycles NFock= 14 Conv=0.34D-08 -V/T= 1.0040 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 -0.150771520 -0.000561817 -0.009770240 2 6 0.040911227 -0.078338992 -0.051402846 3 1 -0.006447387 0.034655259 -0.004929954 4 6 0.051017115 0.100028566 -0.059286199 5 1 -0.005139892 -0.034939950 -0.005494735 6 6 0.087482047 -0.173331770 0.078243583 7 6 0.088749487 0.173911517 0.080764382 8 8 -0.011022755 -0.087423629 -0.047371244 9 8 -0.011424774 0.087178654 -0.047857148 10 6 0.004544022 -0.026221755 -0.030336821 11 6 0.020217194 -0.100202023 0.078194344 12 6 0.018865413 0.101669330 0.077045218 13 6 0.001082127 0.004026419 -0.026229998 14 1 -0.014461571 0.016142516 0.010497433 15 1 -0.008519418 0.003458121 -0.007867704 16 1 -0.008026760 -0.003485025 -0.007669046 17 1 -0.009167550 -0.017812087 0.006541178 18 6 -0.057754440 -0.084383883 -0.022917303 19 1 -0.001697987 -0.003291512 0.017452135 20 1 0.015436119 -0.000572686 -0.011282426 21 6 -0.057409643 0.085653990 -0.022329808 22 1 -0.001673722 0.003307375 0.017428293 23 1 0.015212666 0.000533382 -0.011421094 ------------------------------------------------------------------- Cartesian Forces: Max 0.173911517 RMS 0.056562085 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.171705389 RMS 0.029989434 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 --- -0.08441 0.00372 0.00622 0.00987 0.01082 Eigenvalues --- 0.01170 0.01301 0.01626 0.02111 0.02560 Eigenvalues --- 0.02909 0.03300 0.03556 0.03762 0.04102 Eigenvalues --- 0.04229 0.04762 0.05001 0.05306 0.05476 Eigenvalues --- 0.05993 0.06123 0.06726 0.07112 0.07207 Eigenvalues --- 0.07349 0.07706 0.09434 0.09866 0.10927 Eigenvalues --- 0.11439 0.12755 0.13348 0.14296 0.15985 Eigenvalues --- 0.16007 0.19203 0.19496 0.20271 0.23488 Eigenvalues --- 0.24575 0.25369 0.25774 0.27263 0.27601 Eigenvalues --- 0.28256 0.30468 0.31167 0.35509 0.35510 Eigenvalues --- 0.35767 0.35779 0.35803 0.35816 0.36020 Eigenvalues --- 0.36024 0.37105 0.37107 0.40528 0.54344 Eigenvalues --- 0.56609 1.10354 1.105121000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R6 R9 D8 D6 R12 1 0.62357 0.57508 -0.12118 0.11966 -0.11383 R17 A11 A3 D40 D22 1 -0.11195 0.10924 0.10889 0.10703 -0.08904 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.24557 0.07614 -0.02925 -0.08441 2 R2 0.24441 0.07659 0.00157 0.00372 3 R3 -0.00049 -0.00912 0.00244 0.00622 4 R4 0.03958 -0.03603 0.00223 0.00987 5 R5 -0.03535 0.00230 0.02351 0.01082 6 R6 0.21048 0.62357 0.00223 0.01170 7 R7 -0.00038 -0.00909 -0.00282 0.01301 8 R8 -0.02940 0.00221 0.00242 0.01626 9 R9 0.15361 0.57508 -0.00400 0.02111 10 R10 0.07288 0.02901 0.00931 0.02560 11 R11 0.07303 0.02907 -0.02433 0.02909 12 R12 -0.16878 -0.11383 0.00407 0.03300 13 R13 0.03465 0.00040 0.00426 0.03556 14 R14 -0.11944 -0.03670 0.00542 0.03762 15 R15 -0.14173 0.06954 0.04181 0.04102 16 R16 0.01887 -0.00643 0.00755 0.04229 17 R17 -0.16849 -0.11195 0.01127 0.04762 18 R18 0.01836 -0.00642 -0.00420 0.05001 19 R19 0.03800 -0.00360 -0.00513 0.05306 20 R20 -0.12025 -0.03612 -0.00025 0.05476 21 R21 0.03049 -0.00573 0.01878 0.05993 22 R22 0.03698 -0.00564 0.00637 0.06123 23 R23 -0.22760 0.06355 -0.01212 0.06726 24 R24 0.03041 -0.00557 0.00213 0.07112 25 R25 0.03665 -0.00567 -0.01463 0.07207 26 A1 0.08058 -0.03571 -0.00390 0.07349 27 A2 -0.01883 -0.03736 0.00069 0.07706 28 A3 0.06423 0.10889 -0.00570 0.09434 29 A4 -0.06695 -0.04268 -0.01515 0.09866 30 A5 0.08477 0.01566 -0.00952 0.10927 31 A6 -0.02432 -0.00264 -0.00534 0.11439 32 A7 -0.05710 -0.05670 0.00208 0.12755 33 A8 -0.03273 -0.03919 -0.01606 0.13348 34 A9 0.07887 0.01624 0.00920 0.14296 35 A10 -0.04395 -0.06192 0.00060 0.15985 36 A11 0.06530 0.10924 -0.00283 0.16007 37 A12 -0.06467 -0.03555 -0.00960 0.19203 38 A13 -0.02976 -0.04444 -0.05816 0.19496 39 A14 -0.12577 -0.03854 0.07457 0.20271 40 A15 0.13010 0.06353 0.00019 0.23488 41 A16 0.04490 -0.02585 -0.05154 0.24575 42 A17 -0.13063 -0.03880 0.04250 0.25369 43 A18 0.13225 0.06217 -0.00162 0.25774 44 A19 0.05075 -0.02603 -0.04376 0.27263 45 A20 -0.04699 -0.02787 0.00049 0.27601 46 A21 -0.06518 -0.00874 -0.00386 0.28256 47 A22 -0.04637 -0.02170 -0.05075 0.30468 48 A23 0.05347 0.00124 -0.12137 0.31167 49 A24 0.04528 0.06449 0.01544 0.35509 50 A25 0.03445 -0.01605 0.01293 0.35510 51 A26 0.02414 -0.00290 -0.01254 0.35767 52 A27 -0.00277 0.00667 -0.00063 0.35779 53 A28 -0.02026 -0.00349 0.00001 0.35803 54 A29 0.01735 -0.00356 0.02073 0.35816 55 A30 -0.01564 -0.00290 0.02165 0.36020 56 A31 -0.00058 0.00686 0.01106 0.36024 57 A32 -0.02807 -0.00454 0.01225 0.37105 58 A33 -0.09653 -0.07331 0.00004 0.37107 59 A34 -0.03479 -0.00599 -0.08038 0.40528 60 A35 0.04751 0.00459 0.00264 0.54344 61 A36 0.05383 0.06103 0.27511 0.56609 62 A37 0.02516 -0.01102 0.00021 1.10354 63 A38 0.00911 0.00932 0.14693 1.10512 64 A39 0.00095 -0.00293 0.000001000.00000 65 A40 0.02608 -0.01369 0.000001000.00000 66 A41 0.02724 0.00935 0.000001000.00000 67 A42 -0.03089 0.00731 0.000001000.00000 68 A43 -0.03193 -0.00997 0.000001000.00000 69 A44 0.02269 -0.01293 0.000001000.00000 70 A45 0.01509 0.00813 0.000001000.00000 71 A46 -0.00417 -0.00251 0.000001000.00000 72 A47 -0.03292 0.00829 0.000001000.00000 73 A48 -0.02800 -0.01092 0.000001000.00000 74 A49 0.02768 0.00930 0.000001000.00000 75 D1 -0.00318 0.07173 0.000001000.00000 76 D2 0.14146 0.06412 0.000001000.00000 77 D3 -0.00404 -0.07266 0.000001000.00000 78 D4 -0.15924 -0.06004 0.000001000.00000 79 D5 0.00267 -0.00032 0.000001000.00000 80 D6 0.11721 0.11966 0.000001000.00000 81 D7 0.09323 0.06671 0.000001000.00000 82 D8 -0.12523 -0.12118 0.000001000.00000 83 D9 -0.01069 -0.00121 0.000001000.00000 84 D10 -0.03467 -0.05415 0.000001000.00000 85 D11 -0.09026 -0.06550 0.000001000.00000 86 D12 0.02428 0.05448 0.000001000.00000 87 D13 0.00030 0.00153 0.000001000.00000 88 D14 -0.17551 -0.01529 0.000001000.00000 89 D15 0.01932 -0.01147 0.000001000.00000 90 D16 -0.00823 0.05211 0.000001000.00000 91 D17 0.18660 0.05593 0.000001000.00000 92 D18 -0.02343 0.04150 0.000001000.00000 93 D19 0.17140 0.04532 0.000001000.00000 94 D20 -0.05237 -0.04041 0.000001000.00000 95 D21 -0.04485 -0.05695 0.000001000.00000 96 D22 -0.05532 -0.08904 0.000001000.00000 97 D23 0.00502 0.01990 0.000001000.00000 98 D24 0.01254 0.00336 0.000001000.00000 99 D25 0.00207 -0.02873 0.000001000.00000 100 D26 -0.05895 0.02504 0.000001000.00000 101 D27 -0.05143 0.00850 0.000001000.00000 102 D28 -0.06190 -0.02358 0.000001000.00000 103 D29 0.02871 -0.04992 0.000001000.00000 104 D30 -0.15478 -0.06008 0.000001000.00000 105 D31 0.15965 0.01369 0.000001000.00000 106 D32 -0.02384 0.00352 0.000001000.00000 107 D33 0.05873 0.01787 0.000001000.00000 108 D34 -0.12476 0.00770 0.000001000.00000 109 D35 -0.01538 -0.03522 0.000001000.00000 110 D36 -0.01498 -0.00507 0.000001000.00000 111 D37 0.00536 0.03761 0.000001000.00000 112 D38 0.04814 0.03420 0.000001000.00000 113 D39 0.04854 0.06435 0.000001000.00000 114 D40 0.06887 0.10703 0.000001000.00000 115 D41 0.04998 -0.04258 0.000001000.00000 116 D42 0.05038 -0.01244 0.000001000.00000 117 D43 0.07072 0.03024 0.000001000.00000 118 D44 -0.03006 -0.02659 0.000001000.00000 119 D45 -0.06476 -0.03528 0.000001000.00000 120 D46 0.04528 -0.00224 0.000001000.00000 121 D47 0.01059 -0.01094 0.000001000.00000 122 D48 -0.10111 -0.03828 0.000001000.00000 123 D49 -0.13580 -0.04698 0.000001000.00000 124 D50 0.03518 0.01489 0.000001000.00000 125 D51 -0.00366 -0.00013 0.000001000.00000 126 D52 0.01905 0.02069 0.000001000.00000 127 D53 0.10672 0.03047 0.000001000.00000 128 D54 0.06788 0.01545 0.000001000.00000 129 D55 0.09059 0.03628 0.000001000.00000 130 D56 -0.04679 -0.01246 0.000001000.00000 131 D57 -0.08564 -0.02748 0.000001000.00000 132 D58 -0.06292 -0.00665 0.000001000.00000 133 D59 -0.00209 0.00505 0.000001000.00000 134 D60 -0.04020 -0.00857 0.000001000.00000 135 D61 0.03568 0.01464 0.000001000.00000 136 D62 -0.00243 0.00101 0.000001000.00000 137 D63 0.07278 0.07265 0.000001000.00000 138 D64 -0.03026 -0.01293 0.000001000.00000 139 D65 0.10386 0.03061 0.000001000.00000 140 D66 0.10784 0.08512 0.000001000.00000 141 D67 0.00480 -0.00047 0.000001000.00000 142 D68 0.13892 0.04307 0.000001000.00000 143 D69 -0.07035 -0.07355 0.000001000.00000 144 D70 -0.08755 -0.06679 0.000001000.00000 145 D71 -0.04772 -0.05229 0.000001000.00000 146 D72 -0.09918 -0.03290 0.000001000.00000 147 D73 -0.11639 -0.02614 0.000001000.00000 148 D74 -0.07656 -0.01164 0.000001000.00000 149 D75 0.04349 0.01672 0.000001000.00000 150 D76 0.02629 0.02349 0.000001000.00000 151 D77 0.06612 0.03799 0.000001000.00000 152 D78 0.00770 -0.00139 0.000001000.00000 153 D79 -0.00685 -0.00766 0.000001000.00000 154 D80 0.00116 -0.01752 0.000001000.00000 155 D81 0.01831 0.00527 0.000001000.00000 156 D82 0.00375 -0.00100 0.000001000.00000 157 D83 0.01177 -0.01086 0.000001000.00000 158 D84 0.00829 0.01521 0.000001000.00000 159 D85 -0.00626 0.00894 0.000001000.00000 160 D86 0.00175 -0.00092 0.000001000.00000 RFO step: Lambda0=9.142448709D-03 Lambda=-2.13814086D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.512 Iteration 1 RMS(Cart)= 0.03224904 RMS(Int)= 0.00057178 Iteration 2 RMS(Cart)= 0.00067851 RMS(Int)= 0.00018224 Iteration 3 RMS(Cart)= 0.00000046 RMS(Int)= 0.00018224 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.44361 0.17171 0.00000 0.12228 0.12192 2.56552 R2 2.44388 0.17106 0.00000 0.12190 0.12145 2.56534 R3 2.04419 0.00254 0.00000 0.00043 0.00043 2.04462 R4 2.90931 0.03096 0.00000 0.00986 0.01033 2.91964 R5 2.85996 -0.00620 0.00000 -0.01001 -0.00992 2.85004 R6 4.39080 -0.05781 0.00000 0.06356 0.06343 4.45422 R7 2.04419 0.00252 0.00000 0.00043 0.00043 2.04462 R8 2.86120 -0.00439 0.00000 -0.00824 -0.00815 2.85305 R9 4.19657 -0.05350 0.00000 0.05195 0.05206 4.24863 R10 2.26327 0.09644 0.00000 0.03911 0.03911 2.30238 R11 2.26330 0.09670 0.00000 0.03920 0.03920 2.30251 R12 2.82511 -0.05846 0.00000 -0.07526 -0.07516 2.74995 R13 2.04791 0.01634 0.00000 0.01446 0.01446 2.06237 R14 2.90744 -0.04609 0.00000 -0.04979 -0.04986 2.85757 R15 2.76578 -0.07815 0.00000 -0.05906 -0.05879 2.70699 R16 2.02792 0.00943 0.00000 0.00740 0.00740 2.03532 R17 2.82519 -0.05857 0.00000 -0.07524 -0.07514 2.75004 R18 2.02781 0.00924 0.00000 0.00723 0.00723 2.03504 R19 2.04863 0.01794 0.00000 0.01549 0.01549 2.06412 R20 2.90728 -0.04530 0.00000 -0.04973 -0.04977 2.85751 R21 2.05513 0.01473 0.00000 0.01235 0.01235 2.06747 R22 2.05186 0.01764 0.00000 0.01493 0.01493 2.06679 R23 3.24813 -0.09381 0.00000 -0.08749 -0.08769 3.16044 R24 2.05510 0.01472 0.00000 0.01235 0.01235 2.06745 R25 2.05179 0.01751 0.00000 0.01480 0.01480 2.06659 A1 1.67493 0.00952 0.00000 0.03050 0.03016 1.70510 A2 1.83867 -0.00523 0.00000 -0.00776 -0.00818 1.83049 A3 2.46043 -0.02875 0.00000 0.00093 0.00014 2.46057 A4 1.76520 0.01281 0.00000 -0.00760 -0.00759 1.75761 A5 1.69795 0.04395 0.00000 0.04054 0.04086 1.73881 A6 1.88961 -0.01357 0.00000 -0.01113 -0.01114 1.87847 A7 1.76881 -0.01190 0.00000 -0.02008 -0.02020 1.74860 A8 1.83564 -0.00528 0.00000 -0.01025 -0.01059 1.82505 A9 1.69665 0.04083 0.00000 0.03829 0.03859 1.73524 A10 1.70709 -0.00505 0.00000 -0.01441 -0.01449 1.69260 A11 2.46058 -0.02858 0.00000 0.00131 0.00067 2.46126 A12 1.82658 0.00883 0.00000 -0.00842 -0.00850 1.81808 A13 1.80501 -0.00294 0.00000 -0.00998 -0.00984 1.79517 A14 1.99335 -0.04230 0.00000 -0.05345 -0.05337 1.93998 A15 1.97642 0.04405 0.00000 0.05802 0.05778 2.03420 A16 2.25767 0.00419 0.00000 0.00706 0.00682 2.26449 A17 1.99195 -0.04418 0.00000 -0.05499 -0.05485 1.93710 A18 1.97724 0.04452 0.00000 0.05823 0.05797 2.03521 A19 2.25894 0.00575 0.00000 0.00865 0.00838 2.26732 A20 1.83722 -0.00728 0.00000 -0.01384 -0.01390 1.82332 A21 1.87931 -0.01219 0.00000 -0.01670 -0.01662 1.86268 A22 1.81497 0.01028 0.00000 -0.00663 -0.00646 1.80851 A23 1.91574 0.01741 0.00000 0.01806 0.01796 1.93370 A24 2.10546 -0.01162 0.00000 0.00709 0.00685 2.11231 A25 1.89657 0.00132 0.00000 0.00598 0.00563 1.90220 A26 1.95040 0.01023 0.00000 0.00982 0.00971 1.96011 A27 2.11270 -0.00195 0.00000 -0.00044 -0.00039 2.11231 A28 2.21958 -0.00838 0.00000 -0.00926 -0.00921 2.21037 A29 1.94898 0.00861 0.00000 0.00744 0.00732 1.95631 A30 2.22055 -0.00733 0.00000 -0.00768 -0.00763 2.21292 A31 2.11314 -0.00137 0.00000 0.00038 0.00043 2.11357 A32 1.92593 -0.00785 0.00000 -0.00877 -0.00876 1.91717 A33 1.69454 -0.00797 0.00000 -0.02589 -0.02594 1.66860 A34 1.88182 0.01050 0.00000 -0.00306 -0.00280 1.87901 A35 1.91446 0.01626 0.00000 0.01713 0.01703 1.93149 A36 2.10728 -0.01122 0.00000 0.00837 0.00810 2.11537 A37 1.89455 0.00096 0.00000 0.00471 0.00438 1.89893 A38 1.91394 0.00051 0.00000 0.00345 0.00352 1.91747 A39 1.90173 -0.00043 0.00000 -0.00090 -0.00086 1.90087 A40 1.85131 0.00816 0.00000 0.00839 0.00829 1.85960 A41 1.88807 0.00486 0.00000 0.00920 0.00912 1.89719 A42 1.97907 -0.00500 0.00000 -0.00776 -0.00775 1.97132 A43 1.92857 -0.00803 0.00000 -0.01232 -0.01231 1.91626 A44 1.85054 0.00870 0.00000 0.00792 0.00786 1.85840 A45 1.91530 0.00093 0.00000 0.00464 0.00467 1.91997 A46 1.90056 -0.00130 0.00000 -0.00208 -0.00201 1.89854 A47 1.97874 -0.00511 0.00000 -0.00795 -0.00791 1.97082 A48 1.92933 -0.00818 0.00000 -0.01175 -0.01179 1.91754 A49 1.88819 0.00501 0.00000 0.00922 0.00915 1.89734 D1 0.78780 -0.01880 0.00000 -0.00847 -0.00857 0.77923 D2 -2.67210 -0.00154 0.00000 0.02503 0.02506 -2.64704 D3 -0.78962 0.01801 0.00000 0.00698 0.00710 -0.78251 D4 2.66815 -0.00010 0.00000 -0.02774 -0.02782 2.64032 D5 0.00011 0.00013 0.00000 0.00053 0.00056 0.00067 D6 2.57886 -0.00967 0.00000 0.02246 0.02260 2.60145 D7 -1.87726 -0.00637 0.00000 0.01655 0.01646 -1.86080 D8 -2.58141 0.00763 0.00000 -0.02457 -0.02483 -2.60624 D9 -0.00267 -0.00217 0.00000 -0.00265 -0.00279 -0.00546 D10 1.82440 0.00113 0.00000 -0.00856 -0.00893 1.81547 D11 1.87722 0.00694 0.00000 -0.01573 -0.01563 1.86158 D12 -1.82722 -0.00286 0.00000 0.00619 0.00640 -1.82082 D13 -0.00015 0.00044 0.00000 0.00028 0.00026 0.00011 D14 -1.68959 -0.03889 0.00000 -0.05969 -0.05984 -1.74943 D15 1.07327 -0.01112 0.00000 -0.01032 -0.01054 1.06273 D16 0.50174 -0.00801 0.00000 -0.00826 -0.00781 0.49392 D17 -3.01859 0.01976 0.00000 0.04112 0.04148 -2.97711 D18 2.42791 -0.01316 0.00000 -0.01348 -0.01354 2.41436 D19 -1.09242 0.01460 0.00000 0.03590 0.03576 -1.05666 D20 2.98011 -0.00750 0.00000 -0.01524 -0.01548 2.96463 D21 -1.26008 0.00318 0.00000 -0.00920 -0.00931 -1.26939 D22 0.75030 0.00431 0.00000 -0.01264 -0.01283 0.73747 D23 1.05274 -0.00266 0.00000 0.00027 0.00026 1.05300 D24 3.09574 0.00803 0.00000 0.00631 0.00643 3.10217 D25 -1.17706 0.00916 0.00000 0.00287 0.00291 -1.17415 D26 -0.72190 -0.04226 0.00000 -0.03320 -0.03350 -0.75540 D27 1.32110 -0.03158 0.00000 -0.02716 -0.02733 1.29377 D28 -2.95170 -0.03045 0.00000 -0.03060 -0.03086 -2.98256 D29 -0.49659 0.01180 0.00000 0.01309 0.01263 -0.48396 D30 3.02606 -0.01539 0.00000 -0.03530 -0.03557 2.99049 D31 1.68709 0.03784 0.00000 0.05625 0.05628 1.74337 D32 -1.07344 0.01065 0.00000 0.00786 0.00808 -1.06536 D33 -2.23922 0.00678 0.00000 0.01969 0.01952 -2.21970 D34 1.28343 -0.02041 0.00000 -0.02870 -0.02869 1.25475 D35 -1.10656 0.00315 0.00000 -0.00284 -0.00276 -1.10932 D36 -3.09791 -0.00882 0.00000 -0.00722 -0.00733 -3.10523 D37 1.22823 -0.00947 0.00000 -0.00121 -0.00124 1.22699 D38 -2.99146 0.00833 0.00000 0.01455 0.01476 -2.97670 D39 1.30038 -0.00364 0.00000 0.01016 0.01019 1.31057 D40 -0.65667 -0.00429 0.00000 0.01617 0.01628 -0.64039 D41 0.62794 0.04389 0.00000 0.03153 0.03193 0.65988 D42 -1.36340 0.03192 0.00000 0.02714 0.02737 -1.33604 D43 2.96274 0.03127 0.00000 0.03315 0.03345 2.99619 D44 -1.09118 -0.01207 0.00000 -0.01298 -0.01310 -1.10429 D45 2.08227 -0.00872 0.00000 -0.01662 -0.01669 2.06558 D46 -3.10924 -0.00230 0.00000 0.00520 0.00527 -3.10398 D47 0.06420 0.00105 0.00000 0.00156 0.00168 0.06588 D48 0.94959 -0.01149 0.00000 -0.02848 -0.02859 0.92100 D49 -2.16015 -0.00813 0.00000 -0.03211 -0.03218 -2.19233 D50 -0.99624 0.00456 0.00000 0.00982 0.00978 -0.98646 D51 -3.05978 -0.00137 0.00000 -0.00279 -0.00285 -3.06263 D52 1.14701 0.00381 0.00000 0.00756 0.00754 1.15455 D53 -3.04828 0.01270 0.00000 0.02896 0.02904 -3.01925 D54 1.17136 0.00677 0.00000 0.01635 0.01641 1.18777 D55 -0.90503 0.01195 0.00000 0.02670 0.02680 -0.87824 D56 1.00191 -0.00377 0.00000 -0.00985 -0.00987 0.99204 D57 -1.06164 -0.00971 0.00000 -0.02246 -0.02249 -1.08413 D58 -3.13803 -0.00453 0.00000 -0.01211 -0.01211 3.13305 D59 -0.00059 0.00022 0.00000 0.00049 0.00052 -0.00007 D60 -3.10784 0.00340 0.00000 -0.00419 -0.00408 -3.11191 D61 3.10675 -0.00321 0.00000 0.00463 0.00458 3.11133 D62 -0.00050 -0.00003 0.00000 -0.00004 -0.00001 -0.00051 D63 1.26576 0.00895 0.00000 0.02146 0.02167 1.28743 D64 3.11259 0.00380 0.00000 -0.00464 -0.00468 3.10791 D65 -0.94888 0.01167 0.00000 0.02733 0.02743 -0.92145 D66 -1.90776 0.00584 0.00000 0.02561 0.02577 -1.88199 D67 -0.06094 0.00069 0.00000 -0.00049 -0.00057 -0.06151 D68 2.16078 0.00856 0.00000 0.03148 0.03154 2.19232 D69 -1.33114 -0.00185 0.00000 -0.01834 -0.01844 -1.34959 D70 0.81200 -0.00217 0.00000 -0.02043 -0.02047 0.79153 D71 2.87578 0.00366 0.00000 -0.00780 -0.00783 2.86795 D72 0.90342 -0.01250 0.00000 -0.02688 -0.02697 0.87646 D73 3.04657 -0.01282 0.00000 -0.02896 -0.02899 3.01757 D74 -1.17284 -0.00699 0.00000 -0.01633 -0.01635 -1.18919 D75 3.13412 0.00230 0.00000 0.01037 0.01032 -3.13875 D76 -1.00592 0.00199 0.00000 0.00828 0.00829 -0.99763 D77 1.05786 0.00782 0.00000 0.02091 0.02093 1.07879 D78 0.00148 0.00074 0.00000 0.00106 0.00104 0.00252 D79 -2.10096 -0.00324 0.00000 -0.00533 -0.00532 -2.10628 D80 2.05868 -0.00008 0.00000 -0.00299 -0.00305 2.05563 D81 2.10297 0.00391 0.00000 0.00640 0.00636 2.10933 D82 0.00052 -0.00007 0.00000 0.00001 0.00000 0.00053 D83 -2.12302 0.00309 0.00000 0.00235 0.00228 -2.12074 D84 -2.05715 0.00077 0.00000 0.00376 0.00379 -2.05335 D85 2.12359 -0.00321 0.00000 -0.00262 -0.00257 2.12103 D86 0.00005 -0.00005 0.00000 -0.00029 -0.00029 -0.00024 Item Value Threshold Converged? Maximum Force 0.171705 0.000450 NO RMS Force 0.029989 0.000300 NO Maximum Displacement 0.182861 0.001800 NO RMS Displacement 0.032396 0.001200 NO Predicted change in Energy=-8.837043D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.485288 -0.106810 0.149449 2 6 0 -0.428686 0.658724 1.026028 3 1 0 -0.058605 0.934275 2.004681 4 6 0 -0.427949 -0.886279 1.022154 5 1 0 -0.057732 -1.160698 2.001074 6 6 0 -1.596395 -1.131676 0.098073 7 6 0 -1.590388 0.912701 0.098374 8 8 0 -1.992465 -2.171770 -0.397654 9 8 0 -1.976943 1.953532 -0.403448 10 6 0 1.356560 1.376807 -0.335238 11 6 0 1.057220 0.825379 -1.648235 12 6 0 1.051029 -0.607086 -1.647815 13 6 0 1.346182 -1.155204 -0.332430 14 1 0 1.317549 2.467291 -0.354943 15 1 0 0.894922 1.468673 -2.496681 16 1 0 0.883070 -1.251567 -2.494066 17 1 0 1.301964 -2.246440 -0.350733 18 6 0 2.585704 0.942214 0.430900 19 1 0 2.567558 1.371334 1.437128 20 1 0 3.475490 1.307130 -0.089959 21 6 0 2.577844 -0.730195 0.434974 22 1 0 2.555155 -1.153705 1.443469 23 1 0 3.463520 -1.107276 -0.084000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.363058 0.000000 3 H 3.227156 1.081966 0.000000 4 C 2.366818 1.545008 2.101474 0.000000 5 H 3.229894 2.097288 2.094977 1.081966 0.000000 6 C 1.357615 2.330274 3.204389 1.509771 2.447394 7 C 1.357518 1.508177 2.445574 2.332587 3.204416 8 O 2.192318 3.533267 4.377048 2.473065 3.243355 9 O 2.192971 2.473264 3.243146 3.535004 4.377617 10 C 4.146786 2.357073 2.770153 3.185678 3.727936 11 C 4.080442 3.063883 3.821089 3.502354 4.301753 12 C 3.998246 3.307759 4.116771 3.064973 3.853599 13 C 4.001436 2.878523 3.435322 2.248279 2.723278 14 H 4.619737 2.868332 3.132373 4.023629 4.539220 15 H 4.572742 3.849342 4.632176 4.435987 5.296314 16 H 4.432209 4.214378 5.089537 3.770413 4.593435 17 H 4.378524 3.651109 4.185220 2.593734 2.925509 18 C 5.186003 3.085627 3.077210 3.574224 3.724976 19 H 5.419804 3.107136 2.722107 3.773869 3.690714 20 H 6.130857 4.111988 4.125089 4.613531 4.790224 21 C 5.109348 3.364173 3.490745 3.066584 3.095846 22 H 5.308158 3.516029 3.392102 3.024555 2.671732 23 H 6.036865 4.415901 4.575574 4.051660 4.092628 6 7 8 9 10 6 C 0.000000 7 C 2.044385 0.000000 8 O 1.218365 3.149868 0.000000 9 O 3.148785 1.218434 4.125336 0.000000 10 C 3.898742 3.014617 4.879782 3.383712 0.000000 11 C 3.731130 3.173027 4.455047 3.468194 1.455211 12 C 3.214370 3.512266 3.643350 4.156180 2.398341 13 C 2.973994 3.617356 3.490591 4.551092 2.532034 14 H 4.652833 3.328415 5.699027 3.334663 1.091359 15 H 4.438605 3.635957 5.098602 3.586686 2.212099 16 H 3.589054 4.186025 3.675653 4.777345 3.434106 17 H 3.137612 4.306689 3.295609 5.328581 3.623691 18 C 4.679930 4.189415 5.598485 4.747278 1.512163 19 H 5.039507 4.392166 6.059194 4.937526 2.146586 20 H 5.630909 5.084699 6.488139 5.499557 2.134217 21 C 4.207013 4.492946 4.864066 5.352703 2.554255 22 H 4.364166 4.823364 5.010693 5.797063 3.317216 23 H 5.063248 5.445691 5.567702 6.250538 3.266967 11 12 13 14 15 11 C 0.000000 12 C 1.432479 0.000000 13 C 2.395319 1.455261 0.000000 14 H 2.106241 3.345795 3.622678 0.000000 15 H 1.077046 2.248048 3.431085 2.400603 0.000000 16 H 2.249326 1.076897 2.212788 4.312137 2.720267 17 H 3.343574 2.105438 1.092285 4.713758 4.309621 18 C 2.583160 3.012742 2.553087 2.133454 3.421496 19 H 3.478312 3.966217 3.317603 2.444414 4.275750 20 H 2.916905 3.459645 3.264327 2.464325 3.532384 21 C 3.011954 2.585407 1.512129 3.526504 4.032598 22 H 3.964747 3.480980 2.148357 4.228187 5.015777 23 H 3.460096 2.918187 2.132402 4.178053 4.365116 16 17 18 19 20 16 H 0.000000 17 H 2.399816 0.000000 18 C 4.033245 3.525117 0.000000 19 H 5.017110 4.229239 1.094060 0.000000 20 H 4.364321 4.173736 1.093698 1.777767 0.000000 21 C 3.423940 2.131714 1.672432 2.328270 2.287359 22 H 4.278975 2.446165 2.327897 2.525077 3.042059 23 H 3.533831 2.457879 2.288250 3.043039 2.414442 21 22 23 21 C 0.000000 22 H 1.094047 0.000000 23 H 1.093593 1.777764 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 2.492750 0.162079 -0.153653 2 6 0 0.403628 0.659920 -1.139435 3 1 0 0.046597 0.850513 -2.142856 4 6 0 0.568382 -0.874310 -1.061690 5 1 0 0.270192 -1.229910 -2.039076 6 6 0 1.717505 -0.950331 -0.085398 7 6 0 1.492366 1.079240 -0.183706 8 8 0 2.202133 -1.918428 0.473473 9 8 0 1.744188 2.176908 0.281367 10 6 0 -1.502647 1.237898 0.120663 11 6 0 -1.200029 0.780221 1.468474 12 6 0 -1.040282 -0.641682 1.536797 13 6 0 -1.220757 -1.275595 0.239351 14 1 0 -1.581617 2.325952 0.089577 15 1 0 -1.142579 1.473790 2.290477 16 1 0 -0.839052 -1.226461 2.418414 17 1 0 -1.060587 -2.353667 0.311414 18 6 0 -2.645643 0.638910 -0.667633 19 1 0 -2.632346 1.023117 -1.691926 20 1 0 -3.590037 0.927067 -0.197250 21 6 0 -2.458363 -1.021254 -0.591418 22 1 0 -2.349047 -1.483385 -1.577026 23 1 0 -3.319046 -1.469597 -0.087275 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2954886 0.7311301 0.6077971 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 459.1496347221 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\endo\JOH_endo_OST2_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 -0.002024 0.002656 -0.004425 Ang= -0.64 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = 0.112195530421 A.U. after 16 cycles NFock= 15 Conv=0.40D-08 -V/T= 1.0024 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 -0.032071167 -0.001300367 -0.030985551 2 6 0.025073419 -0.093747042 -0.048255793 3 1 -0.004134306 0.034951011 -0.005671799 4 6 0.033419189 0.113951530 -0.055130520 5 1 -0.003043400 -0.035365403 -0.006025378 6 6 0.024129571 -0.115569221 0.061441288 7 6 0.025791321 0.116266506 0.063885929 8 8 0.000080429 -0.012683549 -0.017192164 9 8 -0.000580103 0.012591038 -0.017443914 10 6 0.003704774 0.000603797 -0.025596382 11 6 0.015043345 -0.065127379 0.055751713 12 6 0.014271346 0.066958198 0.054694300 13 6 0.000743172 -0.021791496 -0.021783339 14 1 -0.014154440 0.012479353 0.010444142 15 1 -0.009696491 0.003341685 -0.007590810 16 1 -0.009174117 -0.003263355 -0.007458970 17 1 -0.009382087 -0.013705839 0.006876697 18 6 -0.042572921 -0.078461677 -0.010879262 19 1 -0.000127612 -0.002595170 0.013900770 20 1 0.012343708 0.000561298 -0.007911879 21 6 -0.041746682 0.079894441 -0.010884045 22 1 -0.000179779 0.002630158 0.013807543 23 1 0.012262829 -0.000618516 -0.007992575 ------------------------------------------------------------------- Cartesian Forces: Max 0.116266506 RMS 0.039097878 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.070524870 RMS 0.015330486 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 --- -0.12255 0.00362 0.00614 0.00925 0.01017 Eigenvalues --- 0.01148 0.01298 0.01612 0.02083 0.02513 Eigenvalues --- 0.02745 0.03251 0.03585 0.03736 0.03909 Eigenvalues --- 0.04153 0.04732 0.05033 0.05482 0.05554 Eigenvalues --- 0.05939 0.06229 0.06713 0.07143 0.07226 Eigenvalues --- 0.07402 0.07784 0.09482 0.09964 0.10923 Eigenvalues --- 0.11901 0.12778 0.13444 0.14254 0.15989 Eigenvalues --- 0.16018 0.18759 0.19301 0.20154 0.23670 Eigenvalues --- 0.24515 0.25736 0.26913 0.27906 0.28140 Eigenvalues --- 0.28237 0.29899 0.31222 0.35467 0.35509 Eigenvalues --- 0.35742 0.35779 0.35791 0.35803 0.35986 Eigenvalues --- 0.36024 0.37091 0.37107 0.40843 0.54719 Eigenvalues --- 0.72752 1.10354 1.206811000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R6 R9 R4 R12 R17 1 0.61072 0.54912 -0.14166 -0.12872 -0.12595 D49 D68 D8 D6 D14 1 -0.12069 0.11540 -0.11127 0.10987 -0.08893 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.32155 -0.02072 -0.02809 -0.12255 2 R2 0.32011 -0.01884 0.00308 0.00362 3 R3 0.00057 -0.00548 0.00459 0.00614 4 R4 0.03184 -0.14166 0.03778 0.00925 5 R5 -0.03094 -0.04639 -0.00062 0.01017 6 R6 0.12323 0.61072 0.00156 0.01148 7 R7 0.00062 -0.00491 -0.00273 0.01298 8 R8 -0.02577 -0.04522 0.00280 0.01612 9 R9 0.09073 0.54912 -0.00738 0.02083 10 R10 0.09761 -0.02288 0.03150 0.02513 11 R11 0.09784 -0.02253 -0.03630 0.02745 12 R12 -0.19751 -0.12872 0.00887 0.03251 13 R13 0.03905 0.01461 0.00735 0.03585 14 R14 -0.13461 -0.02711 0.04972 0.03736 15 R15 -0.17138 0.06553 0.01080 0.03909 16 R16 0.02042 0.00969 0.00145 0.04153 17 R17 -0.19762 -0.12595 0.01365 0.04732 18 R18 0.01992 0.00936 -0.00581 0.05033 19 R19 0.04216 0.01178 -0.00591 0.05482 20 R20 -0.13474 -0.02807 -0.00071 0.05554 21 R21 0.03369 0.00828 0.02273 0.05939 22 R22 0.04077 0.01068 0.00372 0.06229 23 R23 -0.26047 -0.02955 -0.01602 0.06713 24 R24 0.03366 0.00821 -0.00493 0.07143 25 R25 0.04041 0.01071 -0.01050 0.07226 26 A1 0.10232 -0.02306 -0.00466 0.07402 27 A2 -0.01648 -0.00923 0.01034 0.07784 28 A3 -0.00653 0.08173 -0.00490 0.09482 29 A4 -0.03121 -0.05974 0.00613 0.09964 30 A5 0.11555 0.01562 -0.01549 0.10923 31 A6 -0.02923 0.01246 0.02326 0.11901 32 A7 -0.05085 -0.05063 0.01205 0.12778 33 A8 -0.02542 -0.01433 -0.00359 0.13444 34 A9 0.10966 0.01570 0.00506 0.14254 35 A10 -0.03420 -0.03742 -0.00084 0.15989 36 A11 -0.00483 0.08464 -0.01121 0.16018 37 A12 -0.03327 -0.05002 -0.07205 0.18759 38 A13 -0.02049 -0.03665 -0.00571 0.19301 39 A14 -0.14492 -0.01515 0.03313 0.20154 40 A15 0.16025 -0.00654 0.00026 0.23670 41 A16 0.02690 0.03834 -0.03535 0.24515 42 A17 -0.14894 -0.01544 0.00031 0.25736 43 A18 0.16107 -0.00827 -0.03811 0.26913 44 A19 0.03156 0.03977 0.00082 0.27906 45 A20 -0.04087 -0.04593 -0.02651 0.28140 46 A21 -0.05381 -0.01962 -0.00353 0.28237 47 A22 -0.02600 -0.05902 -0.06667 0.29899 48 A23 0.05553 0.02162 0.03351 0.31222 49 A24 0.01705 0.06357 0.01594 0.35467 50 A25 0.02505 0.01825 0.00017 0.35509 51 A26 0.02962 0.00837 0.01328 0.35742 52 A27 -0.00188 0.00993 0.00033 0.35779 53 A28 -0.02714 -0.01737 0.00825 0.35791 54 A29 0.02254 0.00569 0.00001 0.35803 55 A30 -0.02244 -0.01574 0.01149 0.35986 56 A31 0.00052 0.01109 0.00094 0.36024 57 A32 -0.02744 -0.02274 0.01083 0.37091 58 A33 -0.07401 -0.07933 0.00001 0.37107 59 A34 -0.01688 -0.04128 -0.01962 0.40843 60 A35 0.05153 0.02409 0.00115 0.54719 61 A36 0.02277 0.06297 0.08975 0.72752 62 A37 0.01938 0.02090 0.00030 1.10354 63 A38 0.00967 0.01233 0.05741 1.20681 64 A39 -0.00104 -0.00876 0.000001000.00000 65 A40 0.02826 0.01039 0.000001000.00000 66 A41 0.02650 0.01011 0.000001000.00000 67 A42 -0.02802 -0.00870 0.000001000.00000 68 A43 -0.03519 -0.01572 0.000001000.00000 69 A44 0.02618 0.00798 0.000001000.00000 70 A45 0.01408 0.01311 0.000001000.00000 71 A46 -0.00518 -0.00861 0.000001000.00000 72 A47 -0.02908 -0.00865 0.000001000.00000 73 A48 -0.03275 -0.01419 0.000001000.00000 74 A49 0.02675 0.00998 0.000001000.00000 75 D1 -0.05077 0.01415 0.000001000.00000 76 D2 0.08243 0.07279 0.000001000.00000 77 D3 0.04546 -0.01522 0.000001000.00000 78 D4 -0.09436 -0.07273 0.000001000.00000 79 D5 0.00212 0.00011 0.000001000.00000 80 D6 0.06240 0.10987 0.000001000.00000 81 D7 0.05292 0.06728 0.000001000.00000 82 D8 -0.06987 -0.11127 0.000001000.00000 83 D9 -0.00959 -0.00151 0.000001000.00000 84 D10 -0.01907 -0.04410 0.000001000.00000 85 D11 -0.05027 -0.06555 0.000001000.00000 86 D12 0.01000 0.04420 0.000001000.00000 87 D13 0.00053 0.00161 0.000001000.00000 88 D14 -0.19615 -0.08893 0.000001000.00000 89 D15 -0.01213 -0.03366 0.000001000.00000 90 D16 -0.03889 0.01750 0.000001000.00000 91 D17 0.14513 0.07277 0.000001000.00000 92 D18 -0.05271 0.02202 0.000001000.00000 93 D19 0.13131 0.07729 0.000001000.00000 94 D20 -0.04251 -0.02247 0.000001000.00000 95 D21 -0.02277 -0.02836 0.000001000.00000 96 D22 -0.02817 -0.04213 0.000001000.00000 97 D23 -0.00269 0.00788 0.000001000.00000 98 D24 0.01705 0.00199 0.000001000.00000 99 D25 0.01165 -0.01178 0.000001000.00000 100 D26 -0.10116 0.00648 0.000001000.00000 101 D27 -0.08142 0.00059 0.000001000.00000 102 D28 -0.08682 -0.01318 0.000001000.00000 103 D29 0.05492 -0.01510 0.000001000.00000 104 D30 -0.12240 -0.07224 0.000001000.00000 105 D31 0.18436 0.08151 0.000001000.00000 106 D32 0.00703 0.02438 0.000001000.00000 107 D33 0.06653 0.02754 0.000001000.00000 108 D34 -0.11079 -0.02960 0.000001000.00000 109 D35 -0.00292 -0.01832 0.000001000.00000 110 D36 -0.01941 -0.00364 0.000001000.00000 111 D37 -0.00804 0.01381 0.000001000.00000 112 D38 0.04095 0.01829 0.000001000.00000 113 D39 0.02446 0.03297 0.000001000.00000 114 D40 0.03583 0.05042 0.000001000.00000 115 D41 0.09881 -0.01788 0.000001000.00000 116 D42 0.08232 -0.00320 0.000001000.00000 117 D43 0.09369 0.01425 0.000001000.00000 118 D44 -0.03243 -0.01120 0.000001000.00000 119 D45 -0.05327 -0.04415 0.000001000.00000 120 D46 0.02666 0.02633 0.000001000.00000 121 D47 0.00582 -0.00663 0.000001000.00000 122 D48 -0.08893 -0.08774 0.000001000.00000 123 D49 -0.10977 -0.12069 0.000001000.00000 124 D50 0.02898 0.00452 0.000001000.00000 125 D51 -0.00835 -0.00979 0.000001000.00000 126 D52 0.01815 0.00761 0.000001000.00000 127 D53 0.09295 0.07470 0.000001000.00000 128 D54 0.05561 0.06039 0.000001000.00000 129 D55 0.08211 0.07780 0.000001000.00000 130 D56 -0.03423 -0.03852 0.000001000.00000 131 D57 -0.07157 -0.05283 0.000001000.00000 132 D58 -0.04507 -0.03543 0.000001000.00000 133 D59 0.00006 0.00487 0.000001000.00000 134 D60 -0.02382 -0.03564 0.000001000.00000 135 D61 0.02289 0.04063 0.000001000.00000 136 D62 -0.00099 0.00013 0.000001000.00000 137 D63 0.05566 0.05052 0.000001000.00000 138 D64 -0.01977 -0.04171 0.000001000.00000 139 D65 0.08813 0.07803 0.000001000.00000 140 D66 0.07751 0.08788 0.000001000.00000 141 D67 0.00208 -0.00435 0.000001000.00000 142 D68 0.10998 0.11540 0.000001000.00000 143 D69 -0.04864 -0.05390 0.000001000.00000 144 D70 -0.05943 -0.05176 0.000001000.00000 145 D71 -0.02169 -0.03708 0.000001000.00000 146 D72 -0.08587 -0.07403 0.000001000.00000 147 D73 -0.09665 -0.07189 0.000001000.00000 148 D74 -0.05892 -0.05721 0.000001000.00000 149 D75 0.03429 0.04467 0.000001000.00000 150 D76 0.02351 0.04680 0.000001000.00000 151 D77 0.06124 0.06149 0.000001000.00000 152 D78 0.00489 -0.00045 0.000001000.00000 153 D79 -0.01272 -0.01687 0.000001000.00000 154 D80 -0.00364 -0.01358 0.000001000.00000 155 D81 0.01904 0.01659 0.000001000.00000 156 D82 0.00144 0.00017 0.000001000.00000 157 D83 0.01051 0.00346 0.000001000.00000 158 D84 0.00869 0.01235 0.000001000.00000 159 D85 -0.00891 -0.00408 0.000001000.00000 160 D86 0.00016 -0.00079 0.000001000.00000 RFO step: Lambda0=6.131214327D-03 Lambda=-1.15847235D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.643 Iteration 1 RMS(Cart)= 0.03936313 RMS(Int)= 0.00144242 Iteration 2 RMS(Cart)= 0.00103667 RMS(Int)= 0.00076386 Iteration 3 RMS(Cart)= 0.00000220 RMS(Int)= 0.00076386 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00076386 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56552 0.05964 0.00000 0.03123 0.03053 2.59605 R2 2.56534 0.05993 0.00000 0.03184 0.03128 2.59662 R3 2.04462 0.00236 0.00000 0.00363 0.00363 2.04825 R4 2.91964 -0.00995 0.00000 -0.05749 -0.05709 2.86256 R5 2.85004 -0.01528 0.00000 -0.04277 -0.04257 2.80748 R6 4.45422 -0.04522 0.00000 -0.01732 -0.01753 4.43669 R7 2.04462 0.00248 0.00000 0.00398 0.00398 2.04860 R8 2.85305 -0.01411 0.00000 -0.04022 -0.04009 2.81296 R9 4.24863 -0.04390 0.00000 -0.03804 -0.03800 4.21063 R10 2.30238 0.01780 0.00000 -0.00667 -0.00667 2.29571 R11 2.30251 0.01812 0.00000 -0.00644 -0.00644 2.29607 R12 2.74995 -0.03768 0.00000 -0.06645 -0.06629 2.68366 R13 2.06237 0.01279 0.00000 0.02192 0.02192 2.08429 R14 2.85757 -0.02388 0.00000 -0.03573 -0.03570 2.82187 R15 2.70699 -0.04549 0.00000 -0.06450 -0.06415 2.64285 R16 2.03532 0.00944 0.00000 0.01761 0.01761 2.05293 R17 2.75004 -0.03757 0.00000 -0.06606 -0.06594 2.68411 R18 2.03504 0.00925 0.00000 0.01723 0.01723 2.05227 R19 2.06412 0.01396 0.00000 0.02416 0.02416 2.08828 R20 2.85751 -0.02394 0.00000 -0.03712 -0.03711 2.82040 R21 2.06747 0.01177 0.00000 0.02073 0.02073 2.08821 R22 2.06679 0.01400 0.00000 0.02449 0.02449 2.09128 R23 3.16044 -0.07052 0.00000 -0.15478 -0.15472 3.00571 R24 2.06745 0.01171 0.00000 0.02057 0.02057 2.08802 R25 2.06659 0.01394 0.00000 0.02442 0.02442 2.09101 A1 1.70510 0.01329 0.00000 0.05522 0.05575 1.76085 A2 1.83049 0.00184 0.00000 0.02335 0.02381 1.85430 A3 2.46057 -0.02114 0.00000 -0.02344 -0.02548 2.43510 A4 1.75761 0.00449 0.00000 -0.02852 -0.02937 1.72824 A5 1.73881 0.02341 0.00000 0.03886 0.03946 1.77827 A6 1.87847 -0.00510 0.00000 0.00081 0.00057 1.87903 A7 1.74860 -0.00385 0.00000 -0.01109 -0.01218 1.73642 A8 1.82505 0.00124 0.00000 0.01732 0.01782 1.84287 A9 1.73524 0.02185 0.00000 0.03649 0.03693 1.77217 A10 1.69260 0.00177 0.00000 0.01028 0.01002 1.70262 A11 2.46126 -0.02086 0.00000 -0.02153 -0.02302 2.43823 A12 1.81808 0.00293 0.00000 -0.02551 -0.02626 1.79181 A13 1.79517 0.00075 0.00000 -0.00206 -0.00327 1.79190 A14 1.93998 -0.02142 0.00000 -0.03263 -0.03492 1.90506 A15 2.03420 0.01231 0.00000 0.00562 0.00378 2.03798 A16 2.26449 0.01472 0.00000 0.05672 0.05567 2.32017 A17 1.93710 -0.02237 0.00000 -0.03412 -0.03645 1.90065 A18 2.03521 0.01240 0.00000 0.00589 0.00370 2.03891 A19 2.26732 0.01580 0.00000 0.05951 0.05818 2.32550 A20 1.82332 -0.00473 0.00000 -0.02743 -0.02738 1.79594 A21 1.86268 -0.00729 0.00000 -0.02961 -0.02914 1.83355 A22 1.80851 0.00002 0.00000 -0.03905 -0.03881 1.76970 A23 1.93370 0.01123 0.00000 0.03596 0.03482 1.96851 A24 2.11231 -0.00717 0.00000 0.00401 0.00162 2.11393 A25 1.90220 0.00563 0.00000 0.03925 0.03792 1.94012 A26 1.96011 0.00671 0.00000 0.02033 0.02035 1.98046 A27 2.11231 -0.00013 0.00000 -0.00028 -0.00048 2.11184 A28 2.21037 -0.00657 0.00000 -0.01927 -0.01947 2.19089 A29 1.95631 0.00539 0.00000 0.01665 0.01663 1.97294 A30 2.21292 -0.00576 0.00000 -0.01700 -0.01719 2.19574 A31 2.11357 0.00038 0.00000 0.00112 0.00094 2.11451 A32 1.91717 -0.00554 0.00000 -0.02449 -0.02437 1.89281 A33 1.66860 -0.00301 0.00000 -0.02767 -0.02729 1.64131 A34 1.87901 0.00006 0.00000 -0.03570 -0.03532 1.84369 A35 1.93149 0.01038 0.00000 0.03362 0.03258 1.96407 A36 2.11537 -0.00618 0.00000 0.00873 0.00629 2.12166 A37 1.89893 0.00472 0.00000 0.03476 0.03353 1.93246 A38 1.91747 0.00066 0.00000 0.00516 0.00540 1.92287 A39 1.90087 -0.00083 0.00000 -0.00390 -0.00374 1.89713 A40 1.85960 0.00771 0.00000 0.02990 0.03001 1.88961 A41 1.89719 0.00329 0.00000 0.01064 0.01034 1.90753 A42 1.97132 -0.00542 0.00000 -0.02391 -0.02388 1.94744 A43 1.91626 -0.00534 0.00000 -0.01746 -0.01784 1.89842 A44 1.85840 0.00726 0.00000 0.02669 0.02675 1.88515 A45 1.91997 0.00139 0.00000 0.00853 0.00873 1.92870 A46 1.89854 -0.00137 0.00000 -0.00589 -0.00570 1.89284 A47 1.97082 -0.00558 0.00000 -0.02534 -0.02525 1.94557 A48 1.91754 -0.00491 0.00000 -0.01433 -0.01472 1.90283 A49 1.89734 0.00327 0.00000 0.01072 0.01045 1.90779 D1 0.77923 -0.01914 0.00000 -0.06681 -0.06637 0.71286 D2 -2.64704 0.00071 0.00000 0.03546 0.03269 -2.61435 D3 -0.78251 0.01857 0.00000 0.06468 0.06426 -0.71826 D4 2.64032 -0.00232 0.00000 -0.04383 -0.04066 2.59966 D5 0.00067 0.00020 0.00000 0.00164 0.00191 0.00258 D6 2.60145 -0.00850 0.00000 0.01567 0.01724 2.61870 D7 -1.86080 -0.00369 0.00000 0.02179 0.02274 -1.83806 D8 -2.60624 0.00726 0.00000 -0.01760 -0.01913 -2.62537 D9 -0.00546 -0.00144 0.00000 -0.00357 -0.00379 -0.00925 D10 1.81547 0.00338 0.00000 0.00255 0.00170 1.81718 D11 1.86158 0.00406 0.00000 -0.02022 -0.02088 1.84070 D12 -1.82082 -0.00464 0.00000 -0.00618 -0.00555 -1.82637 D13 0.00011 0.00017 0.00000 -0.00006 -0.00005 0.00006 D14 -1.74943 -0.02946 0.00000 -0.13067 -0.12988 -1.87931 D15 1.06273 -0.00713 0.00000 -0.01827 -0.01702 1.04570 D16 0.49392 -0.01106 0.00000 -0.04576 -0.04512 0.44881 D17 -2.97711 0.01126 0.00000 0.06664 0.06774 -2.90937 D18 2.41436 -0.01141 0.00000 -0.03780 -0.03771 2.37666 D19 -1.05666 0.01091 0.00000 0.07460 0.07514 -0.98152 D20 2.96463 -0.00126 0.00000 0.00318 0.00342 2.96804 D21 -1.26939 0.00600 0.00000 0.01784 0.01781 -1.25158 D22 0.73747 0.00936 0.00000 0.03242 0.03239 0.76986 D23 1.05300 -0.00350 0.00000 -0.01111 -0.01096 1.04205 D24 3.10217 0.00377 0.00000 0.00355 0.00344 3.10561 D25 -1.17415 0.00712 0.00000 0.01813 0.01802 -1.15614 D26 -0.75540 -0.02605 0.00000 -0.04924 -0.04923 -0.80463 D27 1.29377 -0.01878 0.00000 -0.03458 -0.03484 1.25893 D28 -2.98256 -0.01543 0.00000 -0.02001 -0.02026 -3.00281 D29 -0.48396 0.01323 0.00000 0.05171 0.05113 -0.43283 D30 2.99049 -0.00812 0.00000 -0.05378 -0.05471 2.93578 D31 1.74337 0.02831 0.00000 0.12239 0.12180 1.86517 D32 -1.06536 0.00695 0.00000 0.01691 0.01595 -1.04941 D33 -2.21970 0.00556 0.00000 0.03193 0.03165 -2.18805 D34 1.25475 -0.01579 0.00000 -0.07356 -0.07419 1.18056 D35 -1.10932 0.00445 0.00000 0.01418 0.01394 -1.09538 D36 -3.10523 -0.00411 0.00000 -0.00388 -0.00383 -3.10906 D37 1.22699 -0.00805 0.00000 -0.02236 -0.02225 1.20475 D38 -2.97670 0.00201 0.00000 -0.00190 -0.00218 -2.97888 D39 1.31057 -0.00655 0.00000 -0.01996 -0.01995 1.29062 D40 -0.64039 -0.01049 0.00000 -0.03844 -0.03837 -0.67875 D41 0.65988 0.02775 0.00000 0.05442 0.05442 0.71429 D42 -1.33604 0.01919 0.00000 0.03636 0.03664 -1.29939 D43 2.99619 0.01525 0.00000 0.01787 0.01823 3.01442 D44 -1.10429 -0.00344 0.00000 0.00148 0.00087 -1.10341 D45 2.06558 -0.00393 0.00000 -0.02597 -0.02649 2.03909 D46 -3.10398 0.00243 0.00000 0.03418 0.03431 -3.06967 D47 0.06588 0.00194 0.00000 0.00672 0.00694 0.07283 D48 0.92100 -0.01134 0.00000 -0.06891 -0.06917 0.85183 D49 -2.19233 -0.01183 0.00000 -0.09637 -0.09653 -2.28885 D50 -0.98646 0.00170 0.00000 0.00403 0.00452 -0.98193 D51 -3.06263 -0.00220 0.00000 -0.00961 -0.00903 -3.07165 D52 1.15455 0.00029 0.00000 -0.00343 -0.00250 1.15206 D53 -3.01925 0.01191 0.00000 0.06832 0.06838 -2.95087 D54 1.18777 0.00802 0.00000 0.05468 0.05483 1.24260 D55 -0.87824 0.01050 0.00000 0.06086 0.06136 -0.81687 D56 0.99204 -0.00424 0.00000 -0.03212 -0.03261 0.95943 D57 -1.08413 -0.00814 0.00000 -0.04576 -0.04616 -1.13029 D58 3.13305 -0.00565 0.00000 -0.03958 -0.03963 3.09342 D59 -0.00007 -0.00020 0.00000 -0.00118 -0.00111 -0.00118 D60 -3.11191 -0.00087 0.00000 -0.03109 -0.03054 3.14073 D61 3.11133 0.00047 0.00000 0.02858 0.02813 3.13946 D62 -0.00051 -0.00020 0.00000 -0.00134 -0.00131 -0.00182 D63 1.28743 0.00023 0.00000 -0.00091 -0.00029 1.28714 D64 3.10791 -0.00108 0.00000 -0.02923 -0.02935 3.07855 D65 -0.92145 0.01137 0.00000 0.06891 0.06926 -0.85219 D66 -1.88199 0.00074 0.00000 0.02670 0.02724 -1.85475 D67 -0.06151 -0.00058 0.00000 -0.00162 -0.00183 -0.06334 D68 2.19232 0.01187 0.00000 0.09651 0.09679 2.28910 D69 -1.34959 0.00252 0.00000 0.00103 0.00008 -1.34951 D70 0.79153 0.00108 0.00000 -0.00814 -0.00861 0.78292 D71 2.86795 0.00505 0.00000 0.00638 0.00584 2.87379 D72 0.87646 -0.01085 0.00000 -0.06305 -0.06365 0.81281 D73 3.01757 -0.01229 0.00000 -0.07222 -0.07234 2.94524 D74 -1.18919 -0.00832 0.00000 -0.05770 -0.05789 -1.24708 D75 -3.13875 0.00399 0.00000 0.03331 0.03329 -3.10546 D76 -0.99763 0.00255 0.00000 0.02414 0.02460 -0.97303 D77 1.07879 0.00652 0.00000 0.03866 0.03905 1.11784 D78 0.00252 0.00063 0.00000 0.00283 0.00277 0.00529 D79 -2.10628 -0.00262 0.00000 -0.01047 -0.01045 -2.11673 D80 2.05563 0.00053 0.00000 0.00338 0.00313 2.05876 D81 2.10933 0.00337 0.00000 0.01495 0.01486 2.12419 D82 0.00053 0.00012 0.00000 0.00165 0.00164 0.00217 D83 -2.12074 0.00327 0.00000 0.01550 0.01521 -2.10553 D84 -2.05335 0.00007 0.00000 -0.00022 -0.00001 -2.05336 D85 2.12103 -0.00318 0.00000 -0.01352 -0.01323 2.10780 D86 -0.00024 -0.00003 0.00000 0.00033 0.00035 0.00011 Item Value Threshold Converged? Maximum Force 0.070525 0.000450 NO RMS Force 0.015330 0.000300 NO Maximum Displacement 0.127224 0.001800 NO RMS Displacement 0.039704 0.001200 NO Predicted change in Energy=-6.049094D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.425277 -0.105912 0.129577 2 6 0 -0.406053 0.645297 1.010537 3 1 0 -0.012382 0.944800 1.974972 4 6 0 -0.400459 -0.869470 1.002461 5 1 0 -0.005729 -1.164490 1.968049 6 6 0 -1.552634 -1.166704 0.108065 7 6 0 -1.548473 0.951901 0.111630 8 8 0 -1.941036 -2.183847 -0.430816 9 8 0 -1.926194 1.967799 -0.437521 10 6 0 1.363484 1.371376 -0.350965 11 6 0 1.043239 0.807700 -1.614489 12 6 0 1.034580 -0.590808 -1.614477 13 6 0 1.350450 -1.148683 -0.347019 14 1 0 1.296471 2.472282 -0.344969 15 1 0 0.832991 1.440306 -2.472271 16 1 0 0.815746 -1.224844 -2.468607 17 1 0 1.279068 -2.251424 -0.340030 18 6 0 2.547350 0.899155 0.427058 19 1 0 2.518158 1.310244 1.452362 20 1 0 3.467158 1.247215 -0.080387 21 6 0 2.537222 -0.691353 0.433971 22 1 0 2.500619 -1.091130 1.463398 23 1 0 3.451016 -1.060055 -0.069429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.327590 0.000000 3 H 3.214272 1.083888 0.000000 4 C 2.333417 1.514799 2.094746 0.000000 5 H 3.217885 2.086245 2.109312 1.084071 0.000000 6 C 1.373771 2.326468 3.211879 1.488556 2.419187 7 C 1.374073 1.485653 2.414884 2.330002 3.210212 8 O 2.205979 3.526717 4.392716 2.480977 3.246392 9 O 2.207026 2.481273 3.244893 3.528671 4.391605 10 C 4.094877 2.347795 2.735865 3.156684 3.699080 11 C 3.988365 3.002929 3.743977 3.427184 4.221901 12 C 3.904800 3.239456 4.042074 2.997558 3.774367 13 C 3.945964 2.854229 3.410517 2.228169 2.683098 14 H 4.552328 2.841453 3.070574 3.982769 4.502431 15 H 4.447102 3.781167 4.553916 4.350888 5.215827 16 H 4.301954 4.134570 5.013836 3.695100 4.512470 17 H 4.306499 3.613123 4.152460 2.555952 2.856459 18 C 5.081898 3.021172 2.991714 3.485500 3.626500 19 H 5.309690 3.031232 2.609655 3.670407 3.572148 20 H 6.049449 4.068683 4.052549 4.539976 4.698229 21 C 5.006176 3.283584 3.398847 2.997479 3.007300 22 H 5.197518 3.415992 3.274431 2.945820 2.557702 23 H 5.956577 4.353336 4.493790 4.002391 4.013889 6 7 8 9 10 6 C 0.000000 7 C 2.118612 0.000000 8 O 1.214837 3.206442 0.000000 9 O 3.203486 1.215027 4.151678 0.000000 10 C 3.893110 2.978161 4.854466 3.344428 0.000000 11 C 3.688363 3.117251 4.388204 3.398326 1.420134 12 C 3.161089 3.468654 3.576747 4.086304 2.356864 13 C 2.938592 3.609233 3.451444 4.522947 2.520096 14 H 4.643798 3.257874 5.671715 3.263226 1.102959 15 H 4.375596 3.547739 4.999725 3.468654 2.187719 16 H 3.500264 4.121332 3.559793 4.672956 3.394818 17 H 3.065281 4.296542 3.222093 5.299534 3.623800 18 C 4.602109 4.108290 5.512392 4.679968 1.493269 19 H 4.951136 4.296912 5.969878 4.874044 2.142195 20 H 5.573225 5.027985 6.414324 5.452985 2.124635 21 C 4.130266 4.415551 4.798979 5.268081 2.499728 22 H 4.274518 4.732483 4.950796 5.706770 3.263270 23 H 5.007933 5.392183 5.519759 6.182054 3.216972 11 12 13 14 15 11 C 0.000000 12 C 1.398535 0.000000 13 C 2.351232 1.420369 0.000000 14 H 2.108706 3.326072 3.621367 0.000000 15 H 1.086363 2.214017 3.389295 2.409399 0.000000 16 H 2.216417 1.086015 2.189257 4.290650 2.665208 17 H 3.322364 2.107519 1.105071 4.723740 4.286526 18 C 2.537446 2.945561 2.495077 2.153010 3.411449 19 H 3.439987 3.901346 3.263071 2.464396 4.273108 20 H 2.902073 3.413092 3.208095 2.506526 3.563317 21 C 2.945392 2.542476 1.492490 3.486373 3.986805 22 H 3.899089 3.445708 2.145650 4.173496 4.967760 23 H 3.416593 2.906291 2.120681 4.146732 4.345056 16 17 18 19 20 16 H 0.000000 17 H 2.408189 0.000000 18 C 3.986817 3.481826 0.000000 19 H 4.969797 4.175343 1.105031 0.000000 20 H 4.341043 4.134686 1.106658 1.803855 0.000000 21 C 3.416585 2.148453 1.590555 2.245857 2.210744 22 H 4.279876 2.467959 2.244419 2.401463 2.964005 23 H 3.567612 2.491975 2.213960 2.967219 2.307353 21 22 23 21 C 0.000000 22 H 1.104934 0.000000 23 H 1.106514 1.803823 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 2.444515 0.167123 -0.162891 2 6 0 0.383688 0.646747 -1.132751 3 1 0 -0.009574 0.857413 -2.120566 4 6 0 0.546436 -0.857189 -1.053349 5 1 0 0.218316 -1.236857 -2.014286 6 6 0 1.695100 -0.983239 -0.115009 7 6 0 1.455322 1.119207 -0.218669 8 8 0 2.176705 -1.925540 0.481609 9 8 0 1.699751 2.194287 0.291965 10 6 0 -1.498616 1.227904 0.144484 11 6 0 -1.158528 0.759849 1.441421 12 6 0 -0.994300 -0.627430 1.507646 13 6 0 -1.205109 -1.272383 0.259831 14 1 0 -1.554370 2.328022 0.088357 15 1 0 -1.047741 1.449120 2.273777 16 1 0 -0.733916 -1.194707 2.396367 17 1 0 -1.011270 -2.359305 0.306831 18 6 0 -2.596884 0.591675 -0.642201 19 1 0 -2.580585 0.958068 -1.684594 20 1 0 -3.565586 0.855835 -0.176875 21 6 0 -2.409609 -0.986334 -0.573765 22 1 0 -2.295584 -1.424207 -1.581806 23 1 0 -3.292446 -1.433181 -0.078488 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3054258 0.7571088 0.6236809 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 462.3444540894 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\endo\JOH_endo_OST2_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.000075 -0.003149 -0.001769 Ang= 0.41 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = 0.544493485029E-01 A.U. after 15 cycles NFock= 14 Conv=0.73D-08 -V/T= 1.0012 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 -0.024923903 -0.001409348 -0.033397637 2 6 0.027608750 -0.080349805 -0.029956469 3 1 -0.002434529 0.032822696 -0.006285091 4 6 0.033554762 0.099747247 -0.035857009 5 1 -0.001554222 -0.033746251 -0.006449865 6 6 0.011710170 -0.076443977 0.047159922 7 6 0.012932314 0.076958442 0.049180941 8 8 -0.002090695 -0.014918945 -0.013914287 9 8 -0.002796035 0.014654322 -0.013805375 10 6 0.000859343 0.024975884 -0.012257091 11 6 0.007553470 -0.021853032 0.025461272 12 6 0.007631898 0.024314613 0.025010156 13 6 -0.002245850 -0.046262912 -0.008818221 14 1 -0.010768816 0.003890066 0.009453592 15 1 -0.008836101 0.001572594 -0.004225759 16 1 -0.008207130 -0.001409154 -0.004209661 17 1 -0.006318265 -0.004881788 0.005941086 18 6 -0.024354318 -0.050660040 -0.000692126 19 1 0.001026266 -0.000061625 0.007657828 20 1 0.007088134 0.003202273 -0.003116511 21 6 -0.023418840 0.052871538 -0.001367925 22 1 0.000772872 -0.000091483 0.007490623 23 1 0.007210725 -0.002921316 -0.003002392 ------------------------------------------------------------------- Cartesian Forces: Max 0.099747247 RMS 0.028179250 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043170713 RMS 0.010005923 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 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.10981 0.00347 0.00592 0.00707 0.01015 Eigenvalues --- 0.01250 0.01305 0.01545 0.01578 0.02016 Eigenvalues --- 0.02694 0.03090 0.03195 0.03622 0.03914 Eigenvalues --- 0.04124 0.04717 0.05037 0.05578 0.05731 Eigenvalues --- 0.05848 0.06425 0.06823 0.07346 0.07543 Eigenvalues --- 0.07664 0.07766 0.09581 0.10060 0.10803 Eigenvalues --- 0.11605 0.12820 0.13332 0.14318 0.15995 Eigenvalues --- 0.16000 0.19477 0.19898 0.20564 0.24357 Eigenvalues --- 0.24558 0.25693 0.26936 0.27932 0.28152 Eigenvalues --- 0.28280 0.30900 0.32214 0.35441 0.35509 Eigenvalues --- 0.35732 0.35779 0.35787 0.35803 0.36023 Eigenvalues --- 0.36039 0.37079 0.37107 0.43036 0.55336 Eigenvalues --- 0.72137 1.10354 1.208161000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R6 R9 R4 R12 R17 1 0.64233 0.58672 -0.14495 -0.11793 -0.11513 D8 D6 R15 D49 D68 1 -0.09933 0.09831 0.09669 -0.09417 0.08774 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.21303 -0.01139 -0.03665 -0.10981 2 R2 0.21362 -0.00918 0.00666 0.00347 3 R3 0.00372 -0.00505 -0.00054 0.00592 4 R4 -0.04043 -0.14495 0.04669 0.00707 5 R5 -0.05580 -0.03064 0.00170 0.01015 6 R6 -0.05372 0.64233 0.02437 0.01250 7 R7 0.00407 -0.00434 -0.01855 0.01305 8 R8 -0.05138 -0.03004 0.04397 0.01545 9 R9 -0.07692 0.58672 -0.00248 0.01578 10 R10 0.04528 -0.01642 0.00651 0.02016 11 R11 0.04561 -0.01610 -0.00976 0.02694 12 R12 -0.16516 -0.11793 0.00734 0.03090 13 R13 0.04124 0.01028 0.01162 0.03195 14 R14 -0.10417 -0.01637 -0.00254 0.03622 15 R15 -0.16915 0.09669 -0.00327 0.03914 16 R16 0.02735 0.00813 -0.01162 0.04124 17 R17 -0.16519 -0.11513 0.00255 0.04717 18 R18 0.02673 0.00778 -0.00162 0.05037 19 R19 0.04499 0.00689 -0.00047 0.05578 20 R20 -0.10572 -0.01683 -0.00607 0.05731 21 R21 0.03729 0.00614 0.01326 0.05848 22 R22 0.04457 0.00818 0.00129 0.06425 23 R23 -0.30653 0.01279 -0.00695 0.06823 24 R24 0.03713 0.00608 0.00318 0.07346 25 R25 0.04431 0.00822 -0.00172 0.07543 26 A1 0.13503 -0.04173 -0.01063 0.07664 27 A2 0.02612 -0.01767 -0.00159 0.07766 28 A3 -0.07427 0.07303 0.00123 0.09581 29 A4 -0.03591 -0.04626 0.00669 0.10060 30 A5 0.11423 0.01264 -0.01117 0.10803 31 A6 -0.01569 0.01266 -0.01882 0.11605 32 A7 -0.03105 -0.04831 0.00638 0.12820 33 A8 0.01633 -0.02082 -0.00209 0.13332 34 A9 0.10901 0.01368 0.00133 0.14318 35 A10 0.00298 -0.03949 0.00735 0.15995 36 A11 -0.07033 0.07721 -0.00021 0.16000 37 A12 -0.03457 -0.03722 -0.00478 0.19477 38 A13 -0.00649 -0.03421 -0.01000 0.19898 39 A14 -0.11830 -0.01322 -0.03723 0.20564 40 A15 0.09555 -0.00537 0.00118 0.24357 41 A16 0.06167 0.02154 -0.02052 0.24558 42 A17 -0.12144 -0.01271 0.00014 0.25693 43 A18 0.09472 -0.00784 -0.01463 0.26936 44 A19 0.06553 0.02253 -0.01496 0.27932 45 A20 -0.04422 -0.03825 -0.00135 0.28152 46 A21 -0.05449 -0.00834 0.00007 0.28280 47 A22 -0.04609 -0.04840 0.00079 0.30900 48 A23 0.06537 0.01108 -0.03219 0.32214 49 A24 -0.01088 0.05688 0.00900 0.35441 50 A25 0.05120 0.00299 0.00008 0.35509 51 A26 0.04013 0.00340 0.00727 0.35732 52 A27 -0.00243 0.01157 0.00039 0.35779 53 A28 -0.03767 -0.01496 0.00222 0.35787 54 A29 0.03263 0.00104 0.00000 0.35803 55 A30 -0.03291 -0.01370 0.00113 0.36023 56 A31 0.00030 0.01266 0.00650 0.36039 57 A32 -0.03889 -0.01533 0.00542 0.37079 58 A33 -0.05074 -0.06903 0.00002 0.37107 59 A34 -0.04072 -0.03055 -0.00394 0.43036 60 A35 0.06127 0.01433 0.00096 0.55336 61 A36 -0.00326 0.05521 0.05140 0.72137 62 A37 0.04443 0.00707 0.00010 1.10354 63 A38 0.01018 0.00999 0.04226 1.20816 64 A39 -0.00373 -0.01109 0.000001000.00000 65 A40 0.04912 0.00347 0.000001000.00000 66 A41 0.02312 0.00523 0.000001000.00000 67 A42 -0.04074 0.00135 0.000001000.00000 68 A43 -0.03783 -0.00961 0.000001000.00000 69 A44 0.04474 0.00145 0.000001000.00000 70 A45 0.01585 0.00979 0.000001000.00000 71 A46 -0.00796 -0.00983 0.000001000.00000 72 A47 -0.04262 0.00209 0.000001000.00000 73 A48 -0.03338 -0.00906 0.000001000.00000 74 A49 0.02340 0.00490 0.000001000.00000 75 D1 -0.14002 0.03651 0.000001000.00000 76 D2 0.04440 0.05267 0.000001000.00000 77 D3 0.13518 -0.03646 0.000001000.00000 78 D4 -0.05744 -0.04866 0.000001000.00000 79 D5 0.00374 -0.00112 0.000001000.00000 80 D6 0.02117 0.09831 0.000001000.00000 81 D7 0.03591 0.05570 0.000001000.00000 82 D8 -0.02684 -0.09933 0.000001000.00000 83 D9 -0.00942 0.00010 0.000001000.00000 84 D10 0.00533 -0.04252 0.000001000.00000 85 D11 -0.03186 -0.05521 0.000001000.00000 86 D12 -0.01444 0.04421 0.000001000.00000 87 D13 0.00031 0.00160 0.000001000.00000 88 D14 -0.25277 -0.05543 0.000001000.00000 89 D15 -0.01792 -0.04590 0.000001000.00000 90 D16 -0.09532 0.03276 0.000001000.00000 91 D17 0.13953 0.04228 0.000001000.00000 92 D18 -0.09142 0.03548 0.000001000.00000 93 D19 0.14343 0.04500 0.000001000.00000 94 D20 -0.00947 -0.02348 0.000001000.00000 95 D21 0.02223 -0.03091 0.000001000.00000 96 D22 0.04071 -0.04978 0.000001000.00000 97 D23 -0.01906 0.01055 0.000001000.00000 98 D24 0.01263 0.00311 0.000001000.00000 99 D25 0.03111 -0.01575 0.000001000.00000 100 D26 -0.12679 0.01181 0.000001000.00000 101 D27 -0.09509 0.00437 0.000001000.00000 102 D28 -0.07661 -0.01449 0.000001000.00000 103 D29 0.10928 -0.03326 0.000001000.00000 104 D30 -0.11546 -0.04788 0.000001000.00000 105 D31 0.24135 0.05059 0.000001000.00000 106 D32 0.01661 0.03596 0.000001000.00000 107 D33 0.07868 0.01330 0.000001000.00000 108 D34 -0.14606 -0.00133 0.000001000.00000 109 D35 0.02228 -0.02041 0.000001000.00000 110 D36 -0.01430 -0.00447 0.000001000.00000 111 D37 -0.03640 0.01701 0.000001000.00000 112 D38 0.01169 0.02029 0.000001000.00000 113 D39 -0.02489 0.03623 0.000001000.00000 114 D40 -0.04699 0.05771 0.000001000.00000 115 D41 0.13547 -0.02311 0.000001000.00000 116 D42 0.09890 -0.00716 0.000001000.00000 117 D43 0.07680 0.01432 0.000001000.00000 118 D44 -0.01408 -0.01238 0.000001000.00000 119 D45 -0.05234 -0.03233 0.000001000.00000 120 D46 0.04605 0.01372 0.000001000.00000 121 D47 0.00779 -0.00623 0.000001000.00000 122 D48 -0.11073 -0.07422 0.000001000.00000 123 D49 -0.14899 -0.09417 0.000001000.00000 124 D50 0.01818 -0.00053 0.000001000.00000 125 D51 -0.01389 -0.00607 0.000001000.00000 126 D52 0.00583 0.00958 0.000001000.00000 127 D53 0.11314 0.05659 0.000001000.00000 128 D54 0.08107 0.05104 0.000001000.00000 129 D55 0.10079 0.06670 0.000001000.00000 130 D56 -0.04755 -0.03278 0.000001000.00000 131 D57 -0.07962 -0.03832 0.000001000.00000 132 D58 -0.05990 -0.02267 0.000001000.00000 133 D59 -0.00110 0.00610 0.000001000.00000 134 D60 -0.04220 -0.02035 0.000001000.00000 135 D61 0.03923 0.02713 0.000001000.00000 136 D62 -0.00187 0.00068 0.000001000.00000 137 D63 0.01417 0.04857 0.000001000.00000 138 D64 -0.03782 -0.03340 0.000001000.00000 139 D65 0.11095 0.06268 0.000001000.00000 140 D66 0.05312 0.07363 0.000001000.00000 141 D67 0.00113 -0.00834 0.000001000.00000 142 D68 0.14989 0.08774 0.000001000.00000 143 D69 -0.01107 -0.05234 0.000001000.00000 144 D70 -0.02494 -0.04276 0.000001000.00000 145 D71 0.00824 -0.03701 0.000001000.00000 146 D72 -0.10546 -0.06064 0.000001000.00000 147 D73 -0.11933 -0.05107 0.000001000.00000 148 D74 -0.08615 -0.04532 0.000001000.00000 149 D75 0.04810 0.03628 0.000001000.00000 150 D76 0.03423 0.04586 0.000001000.00000 151 D77 0.06741 0.05161 0.000001000.00000 152 D78 0.00529 -0.00181 0.000001000.00000 153 D79 -0.01743 -0.01623 0.000001000.00000 154 D80 0.00257 -0.01767 0.000001000.00000 155 D81 0.02503 0.01379 0.000001000.00000 156 D82 0.00231 -0.00064 0.000001000.00000 157 D83 0.02231 -0.00208 0.000001000.00000 158 D84 0.00320 0.01480 0.000001000.00000 159 D85 -0.01953 0.00037 0.000001000.00000 160 D86 0.00047 -0.00107 0.000001000.00000 RFO step: Lambda0=1.110669229D-02 Lambda=-8.10876067D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.695 Iteration 1 RMS(Cart)= 0.03745512 RMS(Int)= 0.00234321 Iteration 2 RMS(Cart)= 0.00200858 RMS(Int)= 0.00136605 Iteration 3 RMS(Cart)= 0.00000368 RMS(Int)= 0.00136605 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00136605 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59605 0.04242 0.00000 0.04981 0.04925 2.64530 R2 2.59662 0.04317 0.00000 0.05232 0.05201 2.64863 R3 2.04825 0.00259 0.00000 0.00762 0.00762 2.05587 R4 2.86256 -0.00728 0.00000 -0.09063 -0.09117 2.77138 R5 2.80748 0.00033 0.00000 -0.00038 -0.00023 2.80724 R6 4.43669 -0.03299 0.00000 0.07402 0.07347 4.51016 R7 2.04860 0.00287 0.00000 0.00881 0.00881 2.05740 R8 2.81296 0.00108 0.00000 0.00180 0.00193 2.81489 R9 4.21063 -0.03283 0.00000 0.04345 0.04347 4.25410 R10 2.29571 0.01933 0.00000 0.00611 0.00611 2.30182 R11 2.29607 0.01936 0.00000 0.00613 0.00613 2.30219 R12 2.68366 -0.01132 0.00000 -0.02345 -0.02313 2.66053 R13 2.08429 0.00459 0.00000 0.00954 0.00954 2.09383 R14 2.82187 -0.00518 0.00000 0.00636 0.00633 2.82820 R15 2.64285 -0.00316 0.00000 0.03930 0.04023 2.68307 R16 2.05293 0.00596 0.00000 0.01813 0.01813 2.07106 R17 2.68411 -0.01117 0.00000 -0.02148 -0.02103 2.66308 R18 2.05227 0.00579 0.00000 0.01753 0.01753 2.06980 R19 2.08828 0.00532 0.00000 0.01121 0.01121 2.09949 R20 2.82040 -0.00510 0.00000 0.00692 0.00707 2.82747 R21 2.08821 0.00706 0.00000 0.01973 0.01973 2.10793 R22 2.09128 0.00833 0.00000 0.02316 0.02316 2.11444 R23 3.00571 -0.03063 0.00000 -0.06338 -0.06319 2.94252 R24 2.08802 0.00699 0.00000 0.01945 0.01945 2.10747 R25 2.09101 0.00829 0.00000 0.02310 0.02310 2.11411 A1 1.76085 0.00762 0.00000 0.04026 0.04045 1.80130 A2 1.85430 0.00421 0.00000 0.05189 0.05351 1.90780 A3 2.43510 -0.01755 0.00000 -0.04416 -0.04888 2.38621 A4 1.72824 0.00021 0.00000 -0.05458 -0.05725 1.67099 A5 1.77827 0.01600 0.00000 0.04356 0.04397 1.82224 A6 1.87903 0.00014 0.00000 0.01987 0.01974 1.89877 A7 1.73642 -0.00266 0.00000 -0.01782 -0.02028 1.71614 A8 1.84287 0.00349 0.00000 0.04480 0.04643 1.88930 A9 1.77217 0.01510 0.00000 0.04207 0.04226 1.81444 A10 1.70262 0.00559 0.00000 0.03161 0.03165 1.73427 A11 2.43823 -0.01713 0.00000 -0.03989 -0.04382 2.39441 A12 1.79181 -0.00023 0.00000 -0.04680 -0.04960 1.74221 A13 1.79190 0.00002 0.00000 -0.00924 -0.01214 1.77976 A14 1.90506 -0.01251 0.00000 -0.02746 -0.02984 1.87523 A15 2.03798 0.00749 0.00000 0.00513 0.00377 2.04175 A16 2.32017 0.00772 0.00000 0.04155 0.04055 2.36072 A17 1.90065 -0.01307 0.00000 -0.02818 -0.03069 1.86996 A18 2.03891 0.00722 0.00000 0.00286 0.00118 2.04009 A19 2.32550 0.00860 0.00000 0.04501 0.04372 2.36922 A20 1.79594 -0.00364 0.00000 -0.04591 -0.04615 1.74978 A21 1.83355 -0.00343 0.00000 -0.02799 -0.02676 1.80679 A22 1.76970 -0.00426 0.00000 -0.06790 -0.06749 1.70221 A23 1.96851 0.00734 0.00000 0.04970 0.04745 2.01596 A24 2.11393 -0.00451 0.00000 0.00620 0.00034 2.11427 A25 1.94012 0.00549 0.00000 0.04923 0.04624 1.98636 A26 1.98046 0.00339 0.00000 0.02825 0.02856 2.00902 A27 2.11184 0.00077 0.00000 -0.00061 -0.00123 2.11061 A28 2.19089 -0.00416 0.00000 -0.02760 -0.02818 2.16271 A29 1.97294 0.00245 0.00000 0.02535 0.02575 1.99868 A30 2.19574 -0.00367 0.00000 -0.02626 -0.02695 2.16879 A31 2.11451 0.00121 0.00000 0.00092 0.00016 2.11467 A32 1.89281 -0.00490 0.00000 -0.04342 -0.04393 1.84887 A33 1.64131 0.00116 0.00000 -0.02112 -0.01975 1.62156 A34 1.84369 -0.00455 0.00000 -0.06460 -0.06447 1.77922 A35 1.96407 0.00679 0.00000 0.04839 0.04635 2.01042 A36 2.12166 -0.00372 0.00000 0.00835 0.00220 2.12386 A37 1.93246 0.00472 0.00000 0.04729 0.04472 1.97718 A38 1.92287 -0.00057 0.00000 -0.00262 -0.00269 1.92017 A39 1.89713 -0.00180 0.00000 -0.01723 -0.01745 1.87968 A40 1.88961 0.00704 0.00000 0.04126 0.04151 1.93112 A41 1.90753 0.00098 0.00000 -0.00492 -0.00503 1.90250 A42 1.94744 -0.00395 0.00000 -0.01463 -0.01439 1.93306 A43 1.89842 -0.00166 0.00000 -0.00181 -0.00228 1.89613 A44 1.88515 0.00646 0.00000 0.03817 0.03859 1.92374 A45 1.92870 0.00005 0.00000 -0.00035 -0.00049 1.92821 A46 1.89284 -0.00206 0.00000 -0.01731 -0.01754 1.87530 A47 1.94557 -0.00416 0.00000 -0.01682 -0.01659 1.92897 A48 1.90283 -0.00119 0.00000 0.00130 0.00074 1.90357 A49 1.90779 0.00094 0.00000 -0.00476 -0.00481 1.90298 D1 0.71286 -0.01736 0.00000 -0.08306 -0.08286 0.63000 D2 -2.61435 -0.00416 0.00000 0.00991 0.00749 -2.60686 D3 -0.71826 0.01700 0.00000 0.08175 0.08157 -0.63669 D4 2.59966 0.00292 0.00000 -0.01794 -0.01479 2.58487 D5 0.00258 0.00037 0.00000 0.00298 0.00353 0.00611 D6 2.61870 -0.00622 0.00000 0.02648 0.02973 2.64842 D7 -1.83806 -0.00196 0.00000 0.03266 0.03469 -1.80337 D8 -2.62537 0.00563 0.00000 -0.02603 -0.02894 -2.65431 D9 -0.00925 -0.00097 0.00000 -0.00253 -0.00274 -0.01199 D10 1.81718 0.00329 0.00000 0.00365 0.00222 1.81940 D11 1.84070 0.00239 0.00000 -0.02910 -0.03051 1.81019 D12 -1.82637 -0.00421 0.00000 -0.00560 -0.00431 -1.83068 D13 0.00006 0.00005 0.00000 0.00058 0.00065 0.00071 D14 -1.87931 -0.02257 0.00000 -0.17542 -0.17281 -2.05211 D15 1.04570 -0.00615 0.00000 -0.06131 -0.05850 0.98720 D16 0.44881 -0.00936 0.00000 -0.05031 -0.05008 0.39872 D17 -2.90937 0.00706 0.00000 0.06381 0.06422 -2.84515 D18 2.37666 -0.00587 0.00000 -0.02329 -0.02411 2.35254 D19 -0.98152 0.01055 0.00000 0.09082 0.09019 -0.89133 D20 2.96804 0.00247 0.00000 0.02169 0.02196 2.99000 D21 -1.25158 0.00768 0.00000 0.04596 0.04540 -1.20618 D22 0.76986 0.01079 0.00000 0.06302 0.06220 0.83206 D23 1.04205 -0.00224 0.00000 -0.01874 -0.01832 1.02373 D24 3.10561 0.00298 0.00000 0.00554 0.00512 3.11073 D25 -1.15614 0.00609 0.00000 0.02259 0.02192 -1.13422 D26 -0.80463 -0.01858 0.00000 -0.06438 -0.06333 -0.86796 D27 1.25893 -0.01337 0.00000 -0.04010 -0.03989 1.21904 D28 -3.00281 -0.01025 0.00000 -0.02305 -0.02309 -3.02591 D29 -0.43283 0.01059 0.00000 0.05375 0.05375 -0.37908 D30 2.93578 -0.00486 0.00000 -0.05229 -0.05255 2.88323 D31 1.86517 0.02160 0.00000 0.16618 0.16432 2.02949 D32 -1.04941 0.00615 0.00000 0.06015 0.05802 -0.99138 D33 -2.18805 0.00066 0.00000 0.01148 0.01211 -2.17594 D34 1.18056 -0.01479 0.00000 -0.09456 -0.09419 1.08637 D35 -1.09538 0.00348 0.00000 0.02743 0.02669 -1.06869 D36 -3.10906 -0.00316 0.00000 -0.00608 -0.00580 -3.11486 D37 1.20475 -0.00765 0.00000 -0.03643 -0.03549 1.16925 D38 -2.97888 -0.00168 0.00000 -0.01836 -0.01887 -2.99775 D39 1.29062 -0.00833 0.00000 -0.05186 -0.05136 1.23926 D40 -0.67875 -0.01281 0.00000 -0.08222 -0.08105 -0.75981 D41 0.71429 0.02070 0.00000 0.07786 0.07673 0.79103 D42 -1.29939 0.01405 0.00000 0.04435 0.04424 -1.25515 D43 3.01442 0.00957 0.00000 0.01400 0.01455 3.02896 D44 -1.10341 0.00056 0.00000 0.01220 0.01120 -1.09221 D45 2.03909 -0.00138 0.00000 -0.03125 -0.03221 2.00688 D46 -3.06967 0.00345 0.00000 0.04903 0.04954 -3.02013 D47 0.07283 0.00150 0.00000 0.00559 0.00613 0.07896 D48 0.85183 -0.00975 0.00000 -0.10495 -0.10517 0.74666 D49 -2.28885 -0.01170 0.00000 -0.14840 -0.14858 -2.43743 D50 -0.98193 -0.00129 0.00000 -0.01848 -0.01747 -0.99941 D51 -3.07165 -0.00103 0.00000 -0.00027 0.00072 -3.07093 D52 1.15206 -0.00199 0.00000 -0.01163 -0.00985 1.14221 D53 -2.95087 0.00858 0.00000 0.08667 0.08679 -2.86408 D54 1.24260 0.00883 0.00000 0.10487 0.10498 1.34758 D55 -0.81687 0.00787 0.00000 0.09352 0.09441 -0.72246 D56 0.95943 -0.00526 0.00000 -0.06567 -0.06643 0.89300 D57 -1.13029 -0.00500 0.00000 -0.04746 -0.04823 -1.17852 D58 3.09342 -0.00596 0.00000 -0.05882 -0.05880 3.03462 D59 -0.00118 -0.00016 0.00000 0.00155 0.00171 0.00053 D60 3.14073 -0.00231 0.00000 -0.04836 -0.04734 3.09339 D61 3.13946 0.00189 0.00000 0.04733 0.04659 -3.09713 D62 -0.00182 -0.00026 0.00000 -0.00258 -0.00245 -0.00427 D63 1.28714 -0.00416 0.00000 -0.02320 -0.02215 1.26499 D64 3.07855 -0.00231 0.00000 -0.04850 -0.04898 3.02958 D65 -0.85219 0.00982 0.00000 0.10246 0.10287 -0.74932 D66 -1.85475 -0.00213 0.00000 0.02410 0.02521 -1.82954 D67 -0.06334 -0.00027 0.00000 -0.00120 -0.00162 -0.06495 D68 2.28910 0.01185 0.00000 0.14975 0.15023 2.43933 D69 -1.34951 0.00557 0.00000 0.01838 0.01649 -1.33302 D70 0.78292 0.00465 0.00000 0.02207 0.02099 0.80391 D71 2.87379 0.00455 0.00000 0.00526 0.00415 2.87794 D72 0.81281 -0.00826 0.00000 -0.09578 -0.09669 0.71611 D73 2.94524 -0.00918 0.00000 -0.09209 -0.09220 2.85304 D74 -1.24708 -0.00928 0.00000 -0.10890 -0.10904 -1.35611 D75 -3.10546 0.00458 0.00000 0.05361 0.05363 -3.05183 D76 -0.97303 0.00366 0.00000 0.05730 0.05813 -0.91491 D77 1.11784 0.00356 0.00000 0.04049 0.04129 1.15913 D78 0.00529 0.00050 0.00000 0.00236 0.00226 0.00755 D79 -2.11673 -0.00125 0.00000 -0.01197 -0.01220 -2.12893 D80 2.05876 0.00101 0.00000 0.00380 0.00364 2.06241 D81 2.12419 0.00199 0.00000 0.01734 0.01746 2.14165 D82 0.00217 0.00024 0.00000 0.00302 0.00301 0.00518 D83 -2.10553 0.00249 0.00000 0.01879 0.01885 -2.08668 D84 -2.05336 -0.00038 0.00000 0.00080 0.00089 -2.05247 D85 2.10780 -0.00212 0.00000 -0.01352 -0.01356 2.09424 D86 0.00011 0.00013 0.00000 0.00225 0.00228 0.00239 Item Value Threshold Converged? Maximum Force 0.043171 0.000450 NO RMS Force 0.010006 0.000300 NO Maximum Displacement 0.165922 0.001800 NO RMS Displacement 0.037769 0.001200 NO Predicted change in Energy=-4.531287D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.397352 -0.104858 0.096786 2 6 0 -0.386164 0.622247 1.005080 3 1 0 0.040598 0.977082 1.940784 4 6 0 -0.378131 -0.844238 0.993708 5 1 0 0.049747 -1.190124 1.933185 6 6 0 -1.529701 -1.203123 0.119681 7 6 0 -1.525846 0.992426 0.127079 8 8 0 -1.902569 -2.213979 -0.448502 9 8 0 -1.887624 1.999605 -0.455060 10 6 0 1.388905 1.411563 -0.381396 11 6 0 1.032641 0.817580 -1.607128 12 6 0 1.023742 -0.602213 -1.608531 13 6 0 1.373972 -1.190403 -0.376728 14 1 0 1.282359 2.513518 -0.336405 15 1 0 0.746836 1.431723 -2.468678 16 1 0 0.727944 -1.216155 -2.465994 17 1 0 1.263350 -2.294971 -0.331755 18 6 0 2.525821 0.880675 0.434358 19 1 0 2.470524 1.282500 1.473471 20 1 0 3.477111 1.228851 -0.040811 21 6 0 2.514887 -0.676376 0.443516 22 1 0 2.448596 -1.060745 1.488312 23 1 0 3.459669 -1.051230 -0.023869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.323480 0.000000 3 H 3.242610 1.087922 0.000000 4 C 2.329894 1.466552 2.095112 0.000000 5 H 3.246299 2.082327 2.167239 1.088731 0.000000 6 C 1.399831 2.328860 3.245851 1.489576 2.404917 7 C 1.401597 1.485528 2.396561 2.332731 3.241611 8 O 2.233952 3.529386 4.434800 2.506006 3.245343 9 O 2.234529 2.506693 3.240935 3.530573 4.430744 10 C 4.106572 2.386672 2.720152 3.178359 3.730872 11 C 3.939425 2.979060 3.687448 3.393562 4.186977 12 C 3.854783 3.212180 4.007291 2.965715 3.719954 13 C 3.952911 2.879787 3.441909 2.251175 2.662569 14 H 4.536940 2.856652 3.014664 3.975042 4.515235 15 H 4.339194 3.742451 4.488744 4.293445 5.170727 16 H 4.191694 4.082808 4.970154 3.651200 4.451226 17 H 4.287305 3.608073 4.167240 2.560456 2.797048 18 C 5.032183 2.978618 2.907739 3.423614 3.558881 19 H 5.245593 2.969173 2.493232 3.587203 3.490755 20 H 6.025532 4.048055 3.974888 4.497868 4.636262 21 C 4.957514 3.227673 3.331342 2.949651 2.925742 22 H 5.131595 3.331942 3.186836 2.877827 2.443180 23 H 5.934212 4.318529 4.434406 3.975803 3.934072 6 7 8 9 10 6 C 0.000000 7 C 2.195565 0.000000 8 O 1.218069 3.279367 0.000000 9 O 3.273515 1.218268 4.213615 0.000000 10 C 3.950434 2.988310 4.897230 3.329695 0.000000 11 C 3.691979 3.095788 4.375868 3.354459 1.407892 12 C 3.141318 3.472119 3.536488 4.071364 2.386315 13 C 2.945828 3.664356 3.433450 4.562926 2.602013 14 H 4.682854 3.227159 5.701365 3.213562 1.108008 15 H 4.338737 3.477933 4.938786 3.364154 2.183897 16 H 3.432616 4.084290 3.462012 4.607187 3.418673 17 H 3.032666 4.335565 3.169106 5.327966 3.708992 18 C 4.570394 4.064839 5.474209 4.639135 1.496622 19 H 4.900293 4.227042 5.919737 4.819433 2.151067 20 H 5.568521 5.011353 6.400019 5.435628 2.123673 21 C 4.091580 4.383212 4.761705 5.229763 2.511534 22 H 4.209545 4.675965 4.900390 5.652012 3.275829 23 H 4.993745 5.390238 5.503262 6.171472 3.237474 11 12 13 14 15 11 C 0.000000 12 C 1.419821 0.000000 13 C 2.379576 1.409242 0.000000 14 H 2.133847 3.375347 3.705273 0.000000 15 H 1.095959 2.225630 3.412491 2.450235 0.000000 16 H 2.228580 1.095292 2.187018 4.330472 2.647948 17 H 3.371613 2.133775 1.111005 4.808529 4.326832 18 C 2.530066 2.937447 2.504791 2.192363 3.449067 19 H 3.431290 3.891536 3.277333 2.490541 4.305102 20 H 2.932222 3.439413 3.223170 2.560212 3.659248 21 C 2.938383 2.537697 1.496232 3.507539 4.006365 22 H 3.887773 3.439606 2.156386 4.179122 4.976560 23 H 3.448133 2.940494 2.119908 4.188769 4.416062 16 17 18 19 20 16 H 0.000000 17 H 2.450608 0.000000 18 C 4.005135 3.502212 0.000000 19 H 4.979884 4.185022 1.115471 0.000000 20 H 4.406528 4.171656 1.118913 1.819106 0.000000 21 C 3.456844 2.187976 1.557116 2.213588 2.188684 22 H 4.315244 2.498153 2.210405 2.343395 2.939100 23 H 3.667900 2.542735 2.194151 2.943931 2.280211 21 22 23 21 C 0.000000 22 H 1.115227 0.000000 23 H 1.118739 1.819080 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 2.425311 0.179506 -0.156033 2 6 0 0.365805 0.625967 -1.134637 3 1 0 -0.076488 0.888114 -2.093402 4 6 0 0.528490 -0.829484 -1.057375 5 1 0 0.166859 -1.262856 -1.988367 6 6 0 1.692409 -1.013090 -0.146103 7 6 0 1.432841 1.164482 -0.252463 8 8 0 2.166612 -1.948063 0.474097 9 8 0 1.660465 2.231013 0.290561 10 6 0 -1.522412 1.259392 0.180512 11 6 0 -1.129304 0.764007 1.438375 12 6 0 -0.955006 -0.643551 1.503901 13 6 0 -1.204177 -1.320621 0.293341 14 1 0 -1.543976 2.363319 0.087985 15 1 0 -0.938105 1.443527 2.276720 16 1 0 -0.610637 -1.181490 2.393674 17 1 0 -0.964495 -2.405442 0.300303 18 6 0 -2.569485 0.564397 -0.632197 19 1 0 -2.536108 0.925425 -1.687100 20 1 0 -3.566165 0.818235 -0.191561 21 6 0 -2.376910 -0.979553 -0.570996 22 1 0 -2.240838 -1.397505 -1.595951 23 1 0 -3.282661 -1.442643 -0.105442 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2800240 0.7698174 0.6263081 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 462.1114195277 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\endo\JOH_endo_OST2_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.000700 -0.003224 -0.002520 Ang= -0.48 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = 0.126834297695E-01 A.U. after 15 cycles NFock= 14 Conv=0.64D-08 -V/T= 1.0003 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 -0.001572064 -0.001048063 -0.030665804 2 6 0.009267925 -0.065754490 -0.013266712 3 1 -0.000220524 0.028497790 -0.009453961 4 6 0.012195647 0.080929031 -0.016683771 5 1 0.000069678 -0.029922448 -0.009635584 6 6 0.001714619 -0.039211622 0.030880311 7 6 0.002515275 0.038922289 0.031449333 8 8 0.000463090 -0.002440026 -0.002799409 9 8 -0.000380167 0.002295860 -0.002103721 10 6 0.008535004 0.011215000 -0.025027056 11 6 0.008611370 -0.014789411 0.028410886 12 6 0.009827726 0.017088500 0.029094634 13 6 0.007042115 -0.028109499 -0.023410655 14 1 -0.006436661 -0.002879060 0.007078408 15 1 -0.006992406 -0.002567642 0.001061614 16 1 -0.006208242 0.002663351 0.000857295 17 1 -0.003090561 0.002576438 0.004357150 18 6 -0.020604966 -0.026935014 -0.001570069 19 1 0.001262628 -0.000325198 0.001757571 20 1 0.001522665 0.002078927 0.000466504 21 6 -0.020173723 0.029281390 -0.003021913 22 1 0.000911200 -0.000169439 0.001533374 23 1 0.001740372 -0.001396666 0.000691573 ------------------------------------------------------------------- Cartesian Forces: Max 0.080929031 RMS 0.019655136 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024042652 RMS 0.006537366 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 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11444 0.00341 0.00555 0.00837 0.00932 Eigenvalues --- 0.01266 0.01316 0.01533 0.01878 0.02392 Eigenvalues --- 0.02844 0.02902 0.03426 0.03585 0.03677 Eigenvalues --- 0.04469 0.04717 0.04985 0.05649 0.05746 Eigenvalues --- 0.06149 0.06707 0.07020 0.07509 0.07841 Eigenvalues --- 0.08039 0.08233 0.09825 0.10184 0.10808 Eigenvalues --- 0.11229 0.12966 0.13150 0.14405 0.15962 Eigenvalues --- 0.15977 0.19697 0.19818 0.21235 0.24825 Eigenvalues --- 0.24992 0.25736 0.26926 0.27895 0.28348 Eigenvalues --- 0.28524 0.30846 0.32662 0.35509 0.35522 Eigenvalues --- 0.35773 0.35779 0.35803 0.35829 0.36024 Eigenvalues --- 0.36144 0.37107 0.37172 0.43434 0.55954 Eigenvalues --- 0.72190 1.10354 1.208901000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R6 R9 R4 R12 R17 1 0.63482 0.58395 -0.16386 -0.13997 -0.13763 D49 D8 D6 D68 R15 1 -0.09727 -0.09666 0.09604 0.09151 0.08727 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.16698 -0.01291 -0.00713 -0.11444 2 R2 0.16993 -0.01028 0.00112 0.00341 3 R3 0.00614 -0.00479 -0.00138 0.00555 4 R4 -0.07623 -0.16386 -0.01838 0.00837 5 R5 -0.03116 -0.03223 0.00120 0.00932 6 R6 -0.13174 0.63482 0.00661 0.01266 7 R7 0.00696 -0.00403 -0.00829 0.01316 8 R8 -0.02819 -0.03177 0.00324 0.01533 9 R9 -0.14198 0.58395 -0.00351 0.01878 10 R10 0.02875 -0.01768 0.03349 0.02392 11 R11 0.02895 -0.01745 -0.00874 0.02844 12 R12 -0.10409 -0.13997 -0.00036 0.02902 13 R13 0.02830 0.00605 -0.02785 0.03426 14 R14 -0.05486 -0.02641 -0.01572 0.03585 15 R15 -0.10046 0.08727 0.00162 0.03677 16 R16 0.02502 0.00523 -0.02690 0.04469 17 R17 -0.10265 -0.13763 0.01221 0.04717 18 R18 0.02435 0.00492 -0.00399 0.04985 19 R19 0.03130 0.00225 0.01030 0.05649 20 R20 -0.05478 -0.02720 0.01395 0.05746 21 R21 0.03147 0.00478 -0.00012 0.06149 22 R22 0.03739 0.00660 0.00088 0.06707 23 R23 -0.23810 0.00932 -0.00225 0.07020 24 R24 0.03123 0.00473 0.00231 0.07509 25 R25 0.03722 0.00655 -0.00325 0.07841 26 A1 0.13633 -0.04620 -0.00868 0.08039 27 A2 0.06465 -0.00837 -0.00535 0.08233 28 A3 -0.13090 0.05356 -0.00353 0.09825 29 A4 -0.04538 -0.04612 0.00461 0.10184 30 A5 0.10801 0.01493 -0.00665 0.10808 31 A6 0.00213 0.00805 -0.01151 0.11229 32 A7 -0.02220 -0.04614 0.00321 0.12966 33 A8 0.05625 -0.01176 -0.00122 0.13150 34 A9 0.10437 0.01641 0.00069 0.14405 35 A10 0.03664 -0.04119 0.00481 0.15962 36 A11 -0.12610 0.05971 0.00132 0.15977 37 A12 -0.04238 -0.03427 -0.00301 0.19697 38 A13 -0.00600 -0.03154 -0.00349 0.19818 39 A14 -0.09832 -0.01012 -0.02017 0.21235 40 A15 0.06785 -0.00611 0.00190 0.24825 41 A16 0.05094 0.01771 -0.01059 0.24992 42 A17 -0.10023 -0.00931 0.00009 0.25736 43 A18 0.06468 -0.00887 -0.01010 0.26926 44 A19 0.05349 0.01901 -0.01272 0.27895 45 A20 -0.04758 -0.03512 -0.00052 0.28348 46 A21 -0.04126 -0.01058 -0.00034 0.28524 47 A22 -0.05848 -0.04534 0.00274 0.30846 48 A23 0.06637 0.00916 -0.03244 0.32662 49 A24 -0.03629 0.04785 -0.00007 0.35509 50 A25 0.05683 -0.00157 -0.00226 0.35522 51 A26 0.04594 0.00653 0.00063 0.35773 52 A27 -0.00415 0.01210 0.00004 0.35779 53 A28 -0.04363 -0.01935 0.00000 0.35803 54 A29 0.04052 0.00429 -0.00234 0.35829 55 A30 -0.04053 -0.01829 0.00040 0.36024 56 A31 -0.00216 0.01297 -0.00348 0.36144 57 A32 -0.05061 -0.01325 0.00000 0.37107 58 A33 -0.01768 -0.06614 -0.00359 0.37172 59 A34 -0.05899 -0.02890 -0.01590 0.43434 60 A35 0.06400 0.01174 0.00051 0.55954 61 A36 -0.03203 0.04709 0.01654 0.72190 62 A37 0.05352 0.00212 -0.00009 1.10354 63 A38 0.00414 0.01013 0.00963 1.20890 64 A39 -0.01157 -0.01147 0.000001000.00000 65 A40 0.05795 0.00232 0.000001000.00000 66 A41 0.01024 0.00436 0.000001000.00000 67 A42 -0.03564 0.00471 0.000001000.00000 68 A43 -0.02537 -0.01076 0.000001000.00000 69 A44 0.05450 0.00007 0.000001000.00000 70 A45 0.00831 0.00984 0.000001000.00000 71 A46 -0.01416 -0.00989 0.000001000.00000 72 A47 -0.03808 0.00543 0.000001000.00000 73 A48 -0.02130 -0.01015 0.000001000.00000 74 A49 0.01067 0.00404 0.000001000.00000 75 D1 -0.19449 0.03370 0.000001000.00000 76 D2 -0.01497 0.04761 0.000001000.00000 77 D3 0.19091 -0.03311 0.000001000.00000 78 D4 0.00560 -0.04269 0.000001000.00000 79 D5 0.00592 -0.00148 0.000001000.00000 80 D6 -0.00561 0.09604 0.000001000.00000 81 D7 0.02382 0.05418 0.000001000.00000 82 D8 0.00387 -0.09666 0.000001000.00000 83 D9 -0.00765 0.00086 0.000001000.00000 84 D10 0.02178 -0.04101 0.000001000.00000 85 D11 -0.01709 -0.05434 0.000001000.00000 86 D12 -0.02862 0.04318 0.000001000.00000 87 D13 0.00081 0.00131 0.000001000.00000 88 D14 -0.26350 -0.06995 0.000001000.00000 89 D15 -0.02845 -0.06015 0.000001000.00000 90 D16 -0.12663 0.03130 0.000001000.00000 91 D17 0.10842 0.04111 0.000001000.00000 92 D18 -0.10360 0.02828 0.000001000.00000 93 D19 0.13145 0.03808 0.000001000.00000 94 D20 0.02156 -0.01739 0.000001000.00000 95 D21 0.06129 -0.02442 0.000001000.00000 96 D22 0.09094 -0.04418 0.000001000.00000 97 D23 -0.03053 0.00862 0.000001000.00000 98 D24 0.00920 0.00159 0.000001000.00000 99 D25 0.03885 -0.01816 0.000001000.00000 100 D26 -0.13975 0.00898 0.000001000.00000 101 D27 -0.10002 0.00196 0.000001000.00000 102 D28 -0.07037 -0.01780 0.000001000.00000 103 D29 0.13688 -0.03311 0.000001000.00000 104 D30 -0.08897 -0.04822 0.000001000.00000 105 D31 0.25712 0.06636 0.000001000.00000 106 D32 0.03127 0.05126 0.000001000.00000 107 D33 0.07096 0.01589 0.000001000.00000 108 D34 -0.15489 0.00078 0.000001000.00000 109 D35 0.04049 -0.01551 0.000001000.00000 110 D36 -0.01086 -0.00228 0.000001000.00000 111 D37 -0.05266 0.01684 0.000001000.00000 112 D38 -0.01701 0.01517 0.000001000.00000 113 D39 -0.06836 0.02840 0.000001000.00000 114 D40 -0.11016 0.04752 0.000001000.00000 115 D41 0.15846 -0.01684 0.000001000.00000 116 D42 0.10711 -0.00361 0.000001000.00000 117 D43 0.06531 0.01551 0.000001000.00000 118 D44 0.00163 -0.01653 0.000001000.00000 119 D45 -0.04570 -0.03509 0.000001000.00000 120 D46 0.05265 0.01269 0.000001000.00000 121 D47 0.00532 -0.00587 0.000001000.00000 122 D48 -0.11476 -0.07871 0.000001000.00000 123 D49 -0.16209 -0.09727 0.000001000.00000 124 D50 -0.00029 0.00188 0.000001000.00000 125 D51 -0.00813 -0.00232 0.000001000.00000 126 D52 -0.00340 0.01630 0.000001000.00000 127 D53 0.10825 0.05951 0.000001000.00000 128 D54 0.10042 0.05531 0.000001000.00000 129 D55 0.10514 0.07393 0.000001000.00000 130 D56 -0.06042 -0.03361 0.000001000.00000 131 D57 -0.06825 -0.03781 0.000001000.00000 132 D58 -0.06352 -0.01919 0.000001000.00000 133 D59 0.00052 0.00595 0.000001000.00000 134 D60 -0.05000 -0.01772 0.000001000.00000 135 D61 0.04827 0.02425 0.000001000.00000 136 D62 -0.00225 0.00057 0.000001000.00000 137 D63 -0.02450 0.04727 0.000001000.00000 138 D64 -0.04775 -0.03268 0.000001000.00000 139 D65 0.11456 0.06769 0.000001000.00000 140 D66 0.02552 0.07109 0.000001000.00000 141 D67 0.00227 -0.00886 0.000001000.00000 142 D68 0.16458 0.09151 0.000001000.00000 143 D69 0.02164 -0.05362 0.000001000.00000 144 D70 0.01604 -0.04008 0.000001000.00000 145 D71 0.02514 -0.03558 0.000001000.00000 146 D72 -0.10959 -0.06783 0.000001000.00000 147 D73 -0.11518 -0.05429 0.000001000.00000 148 D74 -0.10609 -0.04978 0.000001000.00000 149 D75 0.05415 0.03360 0.000001000.00000 150 D76 0.04856 0.04713 0.000001000.00000 151 D77 0.05765 0.05164 0.000001000.00000 152 D78 0.00399 -0.00176 0.000001000.00000 153 D79 -0.01775 -0.01789 0.000001000.00000 154 D80 0.00588 -0.01981 0.000001000.00000 155 D81 0.02461 0.01593 0.000001000.00000 156 D82 0.00287 -0.00020 0.000001000.00000 157 D83 0.02650 -0.00212 0.000001000.00000 158 D84 -0.00030 0.01737 0.000001000.00000 159 D85 -0.02205 0.00124 0.000001000.00000 160 D86 0.00159 -0.00068 0.000001000.00000 RFO step: Lambda0=4.426855474D-04 Lambda=-5.46733891D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.753 Iteration 1 RMS(Cart)= 0.04297677 RMS(Int)= 0.00238248 Iteration 2 RMS(Cart)= 0.00179897 RMS(Int)= 0.00135499 Iteration 3 RMS(Cart)= 0.00000640 RMS(Int)= 0.00135498 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00135498 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64530 0.01289 0.00000 0.02459 0.02435 2.66964 R2 2.64863 0.01366 0.00000 0.02736 0.02724 2.67588 R3 2.05587 0.00108 0.00000 0.00627 0.00627 2.06214 R4 2.77138 -0.01667 0.00000 -0.08778 -0.08820 2.68318 R5 2.80724 -0.00281 0.00000 -0.00287 -0.00283 2.80441 R6 4.51016 -0.01695 0.00000 -0.05458 -0.05536 4.45479 R7 2.05740 0.00122 0.00000 0.00704 0.00704 2.06445 R8 2.81489 -0.00257 0.00000 -0.00238 -0.00230 2.81259 R9 4.25410 -0.01474 0.00000 -0.04727 -0.04681 4.20729 R10 2.30182 0.00319 0.00000 0.00087 0.00087 2.30268 R11 2.30219 0.00302 0.00000 0.00056 0.00056 2.30276 R12 2.66053 -0.02389 0.00000 -0.07243 -0.07231 2.58822 R13 2.09383 -0.00196 0.00000 -0.01110 -0.01110 2.08273 R14 2.82820 -0.01050 0.00000 -0.02715 -0.02746 2.80074 R15 2.68307 -0.01233 0.00000 -0.02216 -0.02155 2.66153 R16 2.07106 -0.00045 0.00000 -0.00038 -0.00038 2.07068 R17 2.66308 -0.02404 0.00000 -0.07160 -0.07117 2.59192 R18 2.06980 -0.00049 0.00000 -0.00059 -0.00059 2.06921 R19 2.09949 -0.00208 0.00000 -0.01093 -0.01093 2.08856 R20 2.82747 -0.01037 0.00000 -0.02588 -0.02553 2.80193 R21 2.10793 0.00146 0.00000 0.00590 0.00590 2.11384 R22 2.11444 0.00174 0.00000 0.00683 0.00683 2.12127 R23 2.94252 -0.01770 0.00000 -0.04807 -0.04802 2.89450 R24 2.10747 0.00144 0.00000 0.00577 0.00577 2.11325 R25 2.11411 0.00165 0.00000 0.00649 0.00649 2.12060 A1 1.80130 0.00126 0.00000 0.01916 0.01879 1.82009 A2 1.90780 0.00831 0.00000 0.09097 0.09294 2.00075 A3 2.38621 -0.01371 0.00000 -0.08360 -0.08721 2.29900 A4 1.67099 -0.00288 0.00000 -0.05652 -0.05949 1.61150 A5 1.82224 0.00769 0.00000 0.02974 0.02989 1.85213 A6 1.89877 -0.00054 0.00000 0.00585 0.00584 1.90461 A7 1.71614 -0.00059 0.00000 -0.00442 -0.00671 1.70943 A8 1.88930 0.00782 0.00000 0.08808 0.09074 1.98004 A9 1.81444 0.00730 0.00000 0.02942 0.02942 1.84385 A10 1.73427 0.00369 0.00000 0.03667 0.03705 1.77132 A11 2.39441 -0.01342 0.00000 -0.08208 -0.08602 2.30840 A12 1.74221 -0.00258 0.00000 -0.04999 -0.05540 1.68681 A13 1.77976 0.00012 0.00000 -0.00579 -0.00916 1.77060 A14 1.87523 -0.00363 0.00000 -0.00723 -0.00892 1.86631 A15 2.04175 0.00260 0.00000 0.00107 0.00089 2.04264 A16 2.36072 0.00194 0.00000 0.01267 0.01258 2.37330 A17 1.86996 -0.00398 0.00000 -0.00765 -0.00944 1.86052 A18 2.04009 0.00226 0.00000 -0.00189 -0.00209 2.03799 A19 2.36922 0.00254 0.00000 0.01530 0.01516 2.38438 A20 1.74978 -0.00303 0.00000 -0.02856 -0.02905 1.72073 A21 1.80679 -0.00275 0.00000 -0.02321 -0.02236 1.78443 A22 1.70221 -0.00282 0.00000 -0.04758 -0.04785 1.65436 A23 2.01596 0.00515 0.00000 0.03664 0.03562 2.05159 A24 2.11427 -0.00305 0.00000 -0.00824 -0.01096 2.10331 A25 1.98636 0.00293 0.00000 0.03058 0.02911 2.01547 A26 2.00902 0.00446 0.00000 0.03034 0.03077 2.03980 A27 2.11061 0.00039 0.00000 0.00050 0.00002 2.11063 A28 2.16271 -0.00494 0.00000 -0.03221 -0.03267 2.13004 A29 1.99868 0.00428 0.00000 0.03118 0.03187 2.03056 A30 2.16879 -0.00488 0.00000 -0.03319 -0.03380 2.13499 A31 2.11467 0.00050 0.00000 0.00028 -0.00046 2.11421 A32 1.84887 -0.00403 0.00000 -0.03634 -0.03745 1.81142 A33 1.62156 0.00128 0.00000 0.00856 0.00932 1.63088 A34 1.77922 -0.00394 0.00000 -0.05566 -0.05643 1.72279 A35 2.01042 0.00485 0.00000 0.03540 0.03494 2.04536 A36 2.12386 -0.00290 0.00000 -0.01005 -0.01362 2.11024 A37 1.97718 0.00284 0.00000 0.03121 0.03051 2.00769 A38 1.92017 -0.00004 0.00000 -0.00413 -0.00409 1.91608 A39 1.87968 -0.00079 0.00000 -0.01338 -0.01353 1.86616 A40 1.93112 0.00257 0.00000 0.02482 0.02450 1.95563 A41 1.90250 -0.00030 0.00000 -0.01073 -0.01086 1.89164 A42 1.93306 -0.00060 0.00000 -0.00079 -0.00064 1.93242 A43 1.89613 -0.00091 0.00000 0.00344 0.00347 1.89961 A44 1.92374 0.00258 0.00000 0.02523 0.02563 1.94937 A45 1.92821 0.00002 0.00000 -0.00580 -0.00616 1.92205 A46 1.87530 -0.00081 0.00000 -0.01107 -0.01123 1.86406 A47 1.92897 -0.00075 0.00000 -0.00231 -0.00221 1.92677 A48 1.90357 -0.00084 0.00000 0.00390 0.00359 1.90716 A49 1.90298 -0.00025 0.00000 -0.01046 -0.01047 1.89251 D1 0.63000 -0.01249 0.00000 -0.08459 -0.08533 0.54467 D2 -2.60686 -0.00447 0.00000 -0.02758 -0.02903 -2.63589 D3 -0.63669 0.01229 0.00000 0.08387 0.08458 -0.55211 D4 2.58487 0.00387 0.00000 0.02435 0.02618 2.61106 D5 0.00611 0.00054 0.00000 0.00539 0.00621 0.01233 D6 2.64842 -0.00299 0.00000 0.01166 0.01631 2.66473 D7 -1.80337 -0.00003 0.00000 0.02355 0.02626 -1.77712 D8 -2.65431 0.00296 0.00000 -0.00783 -0.01182 -2.66613 D9 -0.01199 -0.00057 0.00000 -0.00156 -0.00173 -0.01372 D10 1.81940 0.00239 0.00000 0.01033 0.00822 1.82761 D11 1.81019 0.00060 0.00000 -0.01733 -0.01917 1.79102 D12 -1.83068 -0.00293 0.00000 -0.01107 -0.00908 -1.83976 D13 0.00071 0.00004 0.00000 0.00083 0.00087 0.00158 D14 -2.05211 -0.01671 0.00000 -0.16855 -0.16410 -2.21622 D15 0.98720 -0.00608 0.00000 -0.09403 -0.08987 0.89733 D16 0.39872 -0.00610 0.00000 -0.04790 -0.04865 0.35007 D17 -2.84515 0.00453 0.00000 0.02662 0.02558 -2.81957 D18 2.35254 -0.00487 0.00000 -0.03538 -0.03681 2.31573 D19 -0.89133 0.00577 0.00000 0.03914 0.03742 -0.85391 D20 2.99000 0.00424 0.00000 0.05318 0.05355 3.04356 D21 -1.20618 0.00773 0.00000 0.07409 0.07414 -1.13204 D22 0.83206 0.00916 0.00000 0.08436 0.08456 0.91662 D23 1.02373 -0.00346 0.00000 -0.02385 -0.02409 0.99964 D24 3.11073 0.00003 0.00000 -0.00293 -0.00350 3.10723 D25 -1.13422 0.00146 0.00000 0.00733 0.00692 -1.12730 D26 -0.86796 -0.01146 0.00000 -0.05602 -0.05554 -0.92349 D27 1.21904 -0.00797 0.00000 -0.03510 -0.03495 1.18409 D28 -3.02591 -0.00654 0.00000 -0.02484 -0.02453 -3.05044 D29 -0.37908 0.00682 0.00000 0.04988 0.05091 -0.32817 D30 2.88323 -0.00329 0.00000 -0.02101 -0.01985 2.86338 D31 2.02949 0.01636 0.00000 0.16615 0.16212 2.19161 D32 -0.99138 0.00625 0.00000 0.09526 0.09136 -0.90002 D33 -2.17594 0.00084 0.00000 0.00445 0.00591 -2.17003 D34 1.08637 -0.00926 0.00000 -0.06644 -0.06485 1.02152 D35 -1.06869 0.00467 0.00000 0.03545 0.03498 -1.03370 D36 -3.11486 -0.00009 0.00000 0.00238 0.00272 -3.11214 D37 1.16925 -0.00275 0.00000 -0.02357 -0.02243 1.14683 D38 -2.99775 -0.00377 0.00000 -0.05343 -0.05400 -3.05174 D39 1.23926 -0.00853 0.00000 -0.08649 -0.08626 1.15301 D40 -0.75981 -0.01119 0.00000 -0.11245 -0.11141 -0.87121 D41 0.79103 0.01335 0.00000 0.07486 0.07384 0.86487 D42 -1.25515 0.00860 0.00000 0.04180 0.04158 -1.21357 D43 3.02896 0.00593 0.00000 0.01584 0.01643 3.04540 D44 -1.09221 -0.00004 0.00000 0.00404 0.00367 -1.08855 D45 2.00688 -0.00228 0.00000 -0.03101 -0.03141 1.97547 D46 -3.02013 0.00301 0.00000 0.03403 0.03439 -2.98574 D47 0.07896 0.00077 0.00000 -0.00102 -0.00068 0.07828 D48 0.74666 -0.00661 0.00000 -0.07626 -0.07631 0.67036 D49 -2.43743 -0.00885 0.00000 -0.11132 -0.11138 -2.54881 D50 -0.99941 -0.00040 0.00000 -0.00745 -0.00695 -1.00636 D51 -3.07093 0.00044 0.00000 0.01569 0.01606 -3.05488 D52 1.14221 0.00055 0.00000 0.00548 0.00619 1.14840 D53 -2.86408 0.00614 0.00000 0.06173 0.06168 -2.80240 D54 1.34758 0.00698 0.00000 0.08488 0.08469 1.43227 D55 -0.72246 0.00709 0.00000 0.07466 0.07482 -0.64764 D56 0.89300 -0.00411 0.00000 -0.04914 -0.04937 0.84363 D57 -1.17852 -0.00327 0.00000 -0.02600 -0.02637 -1.20489 D58 3.03462 -0.00315 0.00000 -0.03621 -0.03623 2.99839 D59 0.00053 -0.00001 0.00000 0.00261 0.00289 0.00342 D60 3.09339 -0.00235 0.00000 -0.03740 -0.03643 3.05697 D61 -3.09713 0.00215 0.00000 0.03789 0.03746 -3.05967 D62 -0.00427 -0.00020 0.00000 -0.00213 -0.00185 -0.00612 D63 1.26499 -0.00349 0.00000 -0.03537 -0.03445 1.23054 D64 3.02958 -0.00230 0.00000 -0.03125 -0.03141 2.99817 D65 -0.74932 0.00680 0.00000 0.07420 0.07424 -0.67508 D66 -1.82954 -0.00106 0.00000 0.00434 0.00540 -1.82414 D67 -0.06495 0.00014 0.00000 0.00846 0.00845 -0.05651 D68 2.43933 0.00924 0.00000 0.11392 0.11409 2.55343 D69 -1.33302 0.00262 0.00000 0.02178 0.02054 -1.31248 D70 0.80391 0.00344 0.00000 0.03203 0.03105 0.83496 D71 2.87794 0.00267 0.00000 0.00950 0.00855 2.88649 D72 0.71611 -0.00742 0.00000 -0.07592 -0.07588 0.64023 D73 2.85304 -0.00661 0.00000 -0.06567 -0.06538 2.78766 D74 -1.35611 -0.00738 0.00000 -0.08821 -0.08788 -1.44399 D75 -3.05183 0.00223 0.00000 0.02946 0.02954 -3.02229 D76 -0.91491 0.00305 0.00000 0.03971 0.04005 -0.87486 D77 1.15913 0.00228 0.00000 0.01718 0.01755 1.17667 D78 0.00755 0.00023 0.00000 0.00058 0.00037 0.00792 D79 -2.12893 -0.00105 0.00000 -0.00763 -0.00790 -2.13683 D80 2.06241 0.00025 0.00000 0.00420 0.00408 2.06649 D81 2.14165 0.00153 0.00000 0.01182 0.01182 2.15347 D82 0.00518 0.00026 0.00000 0.00362 0.00354 0.00872 D83 -2.08668 0.00155 0.00000 0.01545 0.01552 -2.07115 D84 -2.05247 0.00023 0.00000 0.00032 0.00028 -2.05219 D85 2.09424 -0.00104 0.00000 -0.00789 -0.00800 2.08624 D86 0.00239 0.00025 0.00000 0.00395 0.00399 0.00637 Item Value Threshold Converged? Maximum Force 0.024043 0.000450 NO RMS Force 0.006537 0.000300 NO Maximum Displacement 0.159526 0.001800 NO RMS Displacement 0.044058 0.001200 NO Predicted change in Energy=-3.445048D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.351761 -0.098006 0.050897 2 6 0 -0.343561 0.612323 0.984012 3 1 0 0.097423 1.061500 1.875402 4 6 0 -0.328875 -0.807386 0.967613 5 1 0 0.114880 -1.247900 1.863433 6 6 0 -1.484501 -1.210983 0.120947 7 6 0 -1.489911 1.022336 0.135412 8 8 0 -1.842458 -2.228600 -0.445737 9 8 0 -1.846755 2.034104 -0.442423 10 6 0 1.388676 1.418673 -0.396702 11 6 0 1.022629 0.803621 -1.564437 12 6 0 1.020327 -0.604791 -1.568560 13 6 0 1.382569 -1.217439 -0.396091 14 1 0 1.251190 2.510202 -0.330677 15 1 0 0.677400 1.388055 -2.424634 16 1 0 0.669264 -1.187229 -2.426757 17 1 0 1.252692 -2.313456 -0.337869 18 6 0 2.480482 0.862042 0.436792 19 1 0 2.403568 1.262704 1.478334 20 1 0 3.446674 1.219057 -0.009396 21 6 0 2.474946 -0.669637 0.443602 22 1 0 2.385941 -1.054393 1.489832 23 1 0 3.438477 -1.045442 0.008109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.325540 0.000000 3 H 3.266768 1.091239 0.000000 4 C 2.331449 1.419880 2.120978 0.000000 5 H 3.269841 2.108074 2.309497 1.092458 0.000000 6 C 1.412715 2.317557 3.277922 1.488356 2.365511 7 C 1.416013 1.484032 2.355574 2.321303 3.273436 8 O 2.246212 3.515924 4.469406 2.511641 3.182014 9 O 2.245949 2.513120 3.177751 3.516565 4.465035 10 C 4.060976 2.357375 2.637682 3.125168 3.720400 11 C 3.848213 2.897872 3.571415 3.291380 4.096711 12 C 3.774976 3.139615 3.935626 2.879855 3.607215 13 C 3.924047 2.869187 3.464800 2.226403 2.591025 14 H 4.464257 2.805990 2.880399 3.897249 4.497627 15 H 4.184788 3.641840 4.351244 4.164120 5.064801 16 H 4.056078 3.987173 4.887981 3.558414 4.326286 17 H 4.248699 3.585467 4.198041 2.544383 2.697361 18 C 4.941778 2.887391 2.790762 3.310777 3.476094 19 H 5.148034 2.866020 2.348713 3.465885 3.418995 20 H 5.946438 3.964954 3.846396 4.394973 4.549089 21 C 4.876277 3.143159 3.271009 2.855691 2.814288 22 H 5.042918 3.237896 3.140537 2.775599 2.309705 23 H 5.867395 4.243157 4.369053 3.894902 3.811760 6 7 8 9 10 6 C 0.000000 7 C 2.233372 0.000000 8 O 1.218528 3.321237 0.000000 9 O 3.313488 1.218567 4.262708 0.000000 10 C 3.929147 2.954064 4.872908 3.293760 0.000000 11 C 3.631095 3.041411 4.319095 3.317584 1.369629 12 C 3.081569 3.442725 3.477503 4.056120 2.367136 13 C 2.913325 3.681063 3.380194 4.582926 2.636118 14 H 4.640601 3.153508 5.660401 3.136306 1.102133 15 H 4.231879 3.374141 4.831761 3.273820 2.149269 16 H 3.336175 4.013593 3.364171 4.543668 3.380739 17 H 2.986333 4.344350 3.098192 5.340298 3.735069 18 C 4.485340 3.985040 5.386904 4.568558 1.482090 19 H 4.804030 4.125578 5.824088 4.727537 2.137778 20 H 5.498961 4.942624 6.328637 5.373285 2.103618 21 C 4.009287 4.321787 4.675603 5.174201 2.499426 22 H 4.108368 4.601031 4.796306 5.584633 3.266436 23 H 4.927053 5.346113 5.430849 6.133535 3.230699 11 12 13 14 15 11 C 0.000000 12 C 1.408420 0.000000 13 C 2.362048 1.371583 0.000000 14 H 2.118212 3.359885 3.730529 0.000000 15 H 1.095758 2.195881 3.376514 2.443994 0.000000 16 H 2.198169 1.094980 2.152514 4.289893 2.575297 17 H 3.357614 2.118521 1.105220 4.823664 4.287975 18 C 2.476624 2.881854 2.494663 2.194675 3.422799 19 H 3.372863 3.832030 3.272158 2.481279 4.269488 20 H 2.909765 3.412414 3.216609 2.567182 3.678425 21 C 2.883043 2.483730 1.482720 3.494061 3.961319 22 H 3.826146 3.379468 2.142439 4.160318 4.920133 23 H 3.424655 2.920190 2.102313 4.188270 4.411767 16 17 18 19 20 16 H 0.000000 17 H 2.443814 0.000000 18 C 3.959789 3.491612 0.000000 19 H 4.925415 4.172773 1.118596 0.000000 20 H 4.398619 4.171343 1.122528 1.817502 0.000000 21 C 3.430356 2.192428 1.531704 2.193105 2.171780 22 H 4.278351 2.491984 2.188733 2.317192 2.922570 23 H 3.690151 2.550533 2.177158 2.925771 2.264581 21 22 23 21 C 0.000000 22 H 1.118283 0.000000 23 H 1.122174 1.817530 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 2.393602 0.169866 -0.131081 2 6 0 0.333791 0.621025 -1.111781 3 1 0 -0.140340 0.988995 -2.023154 4 6 0 0.476668 -0.790173 -1.047238 5 1 0 0.098695 -1.306320 -1.932785 6 6 0 1.656566 -1.034599 -0.173567 7 6 0 1.414051 1.183725 -0.263984 8 8 0 2.116436 -1.986974 0.431670 9 8 0 1.647179 2.247228 0.283299 10 6 0 -1.498732 1.273537 0.219874 11 6 0 -1.084968 0.741438 1.412162 12 6 0 -0.926273 -0.657043 1.464255 13 6 0 -1.199787 -1.344056 0.309074 14 1 0 -1.482346 2.370865 0.118377 15 1 0 -0.820331 1.388381 2.256032 16 1 0 -0.526171 -1.168482 2.345918 17 1 0 -0.948053 -2.420053 0.289753 18 6 0 -2.508740 0.571788 -0.607184 19 1 0 -2.460500 0.944469 -1.660767 20 1 0 -3.515488 0.833098 -0.184993 21 6 0 -2.332966 -0.949119 -0.561782 22 1 0 -2.185379 -1.355340 -1.593169 23 1 0 -3.255488 -1.415716 -0.125300 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2822254 0.8004380 0.6389184 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 465.0505067246 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\endo\JOH_endo_OST2_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 -0.005036 -0.003511 0.002582 Ang= -0.76 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.186399293529E-01 A.U. after 15 cycles NFock= 14 Conv=0.40D-08 -V/T= 0.9996 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 0.007637815 -0.000510286 -0.025428136 2 6 0.002604250 -0.031351799 0.000357572 3 1 0.000519496 0.019752215 -0.010260804 4 6 0.002724832 0.043698320 -0.000779728 5 1 0.000542365 -0.021231594 -0.010733676 6 6 -0.004385991 -0.019242731 0.017825893 7 6 -0.004230555 0.017951544 0.017600542 8 8 -0.000131951 0.000423700 0.001382252 9 8 -0.000853928 -0.000263048 0.002297178 10 6 0.011851250 0.021966865 -0.004101726 11 6 -0.003052440 -0.002029453 -0.005239045 12 6 -0.001675211 0.003555695 -0.004213897 13 6 0.012863918 -0.034318652 -0.004893944 14 1 -0.004426687 0.001074896 0.006208820 15 1 -0.006672660 -0.000806241 -0.001474635 16 1 -0.005891876 0.000756032 -0.001838688 17 1 -0.001707164 -0.001117217 0.004065725 18 6 -0.006583751 -0.011055369 0.007143746 19 1 0.002008449 -0.000325967 0.001728395 20 1 0.001822168 0.001628268 0.001351798 21 6 -0.006787061 0.012673012 0.005910279 22 1 0.001832064 -0.000271721 0.001607122 23 1 0.001992669 -0.000956471 0.001484960 ------------------------------------------------------------------- Cartesian Forces: Max 0.043698320 RMS 0.011276080 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013365317 RMS 0.004024480 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 --- -0.11304 0.00336 0.00530 0.00588 0.00907 Eigenvalues --- 0.01169 0.01284 0.01493 0.01794 0.01942 Eigenvalues --- 0.02699 0.02869 0.03114 0.03424 0.03548 Eigenvalues --- 0.04248 0.04685 0.04927 0.05458 0.05831 Eigenvalues --- 0.06576 0.06906 0.07132 0.07622 0.08090 Eigenvalues --- 0.08269 0.08652 0.09956 0.10356 0.10860 Eigenvalues --- 0.10953 0.13047 0.13191 0.14539 0.15912 Eigenvalues --- 0.15934 0.19712 0.19859 0.21588 0.24977 Eigenvalues --- 0.25290 0.25746 0.27000 0.28153 0.28442 Eigenvalues --- 0.28725 0.30848 0.34899 0.35509 0.35599 Eigenvalues --- 0.35779 0.35785 0.35804 0.35900 0.36024 Eigenvalues --- 0.36413 0.37107 0.37492 0.44637 0.56400 Eigenvalues --- 0.72218 1.10354 1.209081000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R6 R9 R4 R12 R17 1 0.63749 0.58779 -0.16326 -0.13093 -0.12874 D8 D6 D49 R15 D68 1 -0.10021 0.09914 -0.09406 0.09233 0.08885 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.13020 -0.01395 -0.00485 -0.11304 2 R2 0.13387 -0.01136 0.00100 0.00336 3 R3 0.00552 -0.00512 -0.00999 0.00530 4 R4 -0.07665 -0.16326 -0.02656 0.00588 5 R5 -0.01879 -0.03121 0.00077 0.00907 6 R6 -0.26080 0.63749 0.00989 0.01169 7 R7 0.00624 -0.00441 0.00257 0.01284 8 R8 -0.01753 -0.03092 0.00351 0.01493 9 R9 -0.24066 0.58779 -0.00432 0.01794 10 R10 0.01706 -0.01785 -0.02602 0.01942 11 R11 0.01708 -0.01762 0.00062 0.02699 12 R12 -0.08239 -0.13093 -0.00061 0.02869 13 R13 0.01309 0.00709 0.01643 0.03114 14 R14 -0.04078 -0.02201 -0.00253 0.03424 15 R15 -0.09764 0.09233 0.00134 0.03548 16 R16 0.01450 0.00590 -0.00922 0.04248 17 R17 -0.08000 -0.12874 -0.00561 0.04685 18 R18 0.01404 0.00562 -0.00143 0.04927 19 R19 0.01489 0.00314 0.00513 0.05458 20 R20 -0.03821 -0.02322 -0.00240 0.05831 21 R21 0.02021 0.00474 0.00127 0.06576 22 R22 0.02395 0.00655 0.00039 0.06906 23 R23 -0.19234 0.01450 0.00017 0.07132 24 R24 0.02003 0.00472 -0.00257 0.07622 25 R25 0.02374 0.00649 -0.00187 0.08090 26 A1 0.12743 -0.04570 -0.00352 0.08269 27 A2 0.09380 -0.01178 0.00187 0.08652 28 A3 -0.17184 0.04831 0.00289 0.09956 29 A4 -0.04083 -0.04334 0.00256 0.10356 30 A5 0.09422 0.01468 -0.00381 0.10860 31 A6 0.00473 0.00454 -0.00466 0.10953 32 A7 -0.00740 -0.04549 -0.00036 0.13047 33 A8 0.09060 -0.01497 0.00160 0.13191 34 A9 0.09236 0.01691 0.00045 0.14539 35 A10 0.05609 -0.04471 0.00228 0.15912 36 A11 -0.17169 0.05519 0.00174 0.15934 37 A12 -0.04587 -0.02802 0.00037 0.19712 38 A13 -0.00448 -0.03063 0.00065 0.19859 39 A14 -0.07969 -0.00877 -0.00517 0.21588 40 A15 0.05751 -0.00659 -0.00024 0.24977 41 A16 0.02975 0.01591 -0.00357 0.25290 42 A17 -0.08054 -0.00754 0.00028 0.25746 43 A18 0.05389 -0.00928 0.00132 0.27000 44 A19 0.03097 0.01702 0.00051 0.28153 45 A20 -0.03643 -0.03208 -0.00034 0.28442 46 A21 -0.02656 -0.01134 0.00014 0.28725 47 A22 -0.04713 -0.04162 -0.00289 0.30848 48 A23 0.05767 0.00583 0.00639 0.34899 49 A24 -0.05440 0.04287 -0.00003 0.35509 50 A25 0.04971 -0.00562 0.00246 0.35599 51 A26 0.04661 0.00566 -0.00014 0.35779 52 A27 -0.00495 0.01216 -0.00109 0.35785 53 A28 -0.04449 -0.01885 0.00007 0.35804 54 A29 0.04494 0.00348 0.00249 0.35900 55 A30 -0.04361 -0.01784 0.00032 0.36024 56 A31 -0.00477 0.01284 0.00614 0.36413 57 A32 -0.05089 -0.00959 -0.00004 0.37107 58 A33 0.01782 -0.06685 0.00821 0.37492 59 A34 -0.05775 -0.02472 0.01458 0.44637 60 A35 0.05733 0.00821 0.00030 0.56400 61 A36 -0.05561 0.04293 0.00189 0.72218 62 A37 0.05050 -0.00207 -0.00006 1.10354 63 A38 0.00093 0.01097 -0.00163 1.20908 64 A39 -0.01168 -0.01054 0.000001000.00000 65 A40 0.05046 0.00124 0.000001000.00000 66 A41 0.00267 0.00478 0.000001000.00000 67 A42 -0.02728 0.00530 0.000001000.00000 68 A43 -0.01599 -0.01242 0.000001000.00000 69 A44 0.05086 -0.00141 0.000001000.00000 70 A45 0.00165 0.01105 0.000001000.00000 71 A46 -0.01261 -0.00914 0.000001000.00000 72 A47 -0.02954 0.00603 0.000001000.00000 73 A48 -0.01438 -0.01151 0.000001000.00000 74 A49 0.00336 0.00444 0.000001000.00000 75 D1 -0.22811 0.03640 0.000001000.00000 76 D2 -0.06925 0.04833 0.000001000.00000 77 D3 0.22549 -0.03542 0.000001000.00000 78 D4 0.06462 -0.04303 0.000001000.00000 79 D5 0.00795 -0.00266 0.000001000.00000 80 D6 -0.03647 0.09914 0.000001000.00000 81 D7 0.00481 0.05549 0.000001000.00000 82 D8 0.03865 -0.10021 0.000001000.00000 83 D9 -0.00577 0.00159 0.000001000.00000 84 D10 0.03551 -0.04206 0.000001000.00000 85 D11 0.00428 -0.05705 0.000001000.00000 86 D12 -0.04014 0.04475 0.000001000.00000 87 D13 0.00115 0.00110 0.000001000.00000 88 D14 -0.23419 -0.06405 0.000001000.00000 89 D15 -0.02521 -0.05479 0.000001000.00000 90 D16 -0.14680 0.03120 0.000001000.00000 91 D17 0.06218 0.04046 0.000001000.00000 92 D18 -0.11887 0.02318 0.000001000.00000 93 D19 0.09011 0.03245 0.000001000.00000 94 D20 0.04764 -0.01959 0.000001000.00000 95 D21 0.08865 -0.02780 0.000001000.00000 96 D22 0.12150 -0.04798 0.000001000.00000 97 D23 -0.03812 0.00993 0.000001000.00000 98 D24 0.00289 0.00172 0.000001000.00000 99 D25 0.03574 -0.01846 0.000001000.00000 100 D26 -0.13937 0.01176 0.000001000.00000 101 D27 -0.09837 0.00354 0.000001000.00000 102 D28 -0.06552 -0.01663 0.000001000.00000 103 D29 0.15417 -0.03416 0.000001000.00000 104 D30 -0.04949 -0.04846 0.000001000.00000 105 D31 0.23433 0.06229 0.000001000.00000 106 D32 0.03067 0.04799 0.000001000.00000 107 D33 0.06867 0.01978 0.000001000.00000 108 D34 -0.13499 0.00547 0.000001000.00000 109 D35 0.05065 -0.01624 0.000001000.00000 110 D36 -0.00469 -0.00188 0.000001000.00000 111 D37 -0.05167 0.01708 0.000001000.00000 112 D38 -0.04387 0.01743 0.000001000.00000 113 D39 -0.09922 0.03178 0.000001000.00000 114 D40 -0.14619 0.05075 0.000001000.00000 115 D41 0.16307 -0.01966 0.000001000.00000 116 D42 0.10772 -0.00530 0.000001000.00000 117 D43 0.06075 0.01366 0.000001000.00000 118 D44 0.00802 -0.02021 0.000001000.00000 119 D45 -0.03413 -0.03574 0.000001000.00000 120 D46 0.04182 0.01048 0.000001000.00000 121 D47 -0.00033 -0.00504 0.000001000.00000 122 D48 -0.08547 -0.07853 0.000001000.00000 123 D49 -0.12762 -0.09406 0.000001000.00000 124 D50 -0.00449 0.00392 0.000001000.00000 125 D51 -0.00158 -0.00163 0.000001000.00000 126 D52 -0.00362 0.01952 0.000001000.00000 127 D53 0.07997 0.05831 0.000001000.00000 128 D54 0.08288 0.05277 0.000001000.00000 129 D55 0.08084 0.07391 0.000001000.00000 130 D56 -0.04788 -0.03178 0.000001000.00000 131 D57 -0.04496 -0.03732 0.000001000.00000 132 D58 -0.04700 -0.01618 0.000001000.00000 133 D59 0.00185 0.00536 0.000001000.00000 134 D60 -0.04212 -0.01353 0.000001000.00000 135 D61 0.04255 0.01957 0.000001000.00000 136 D62 -0.00142 0.00068 0.000001000.00000 137 D63 -0.04991 0.05068 0.000001000.00000 138 D64 -0.03784 -0.03069 0.000001000.00000 139 D65 0.08525 0.06854 0.000001000.00000 140 D66 -0.00434 0.07099 0.000001000.00000 141 D67 0.00772 -0.01038 0.000001000.00000 142 D68 0.13082 0.08885 0.000001000.00000 143 D69 0.04226 -0.05622 0.000001000.00000 144 D70 0.04096 -0.04161 0.000001000.00000 145 D71 0.03864 -0.03567 0.000001000.00000 146 D72 -0.08389 -0.06812 0.000001000.00000 147 D73 -0.08519 -0.05351 0.000001000.00000 148 D74 -0.08751 -0.04757 0.000001000.00000 149 D75 0.03956 0.03165 0.000001000.00000 150 D76 0.03827 0.04627 0.000001000.00000 151 D77 0.03594 0.05221 0.000001000.00000 152 D78 0.00187 -0.00162 0.000001000.00000 153 D79 -0.01475 -0.01912 0.000001000.00000 154 D80 0.00802 -0.02109 0.000001000.00000 155 D81 0.01921 0.01729 0.000001000.00000 156 D82 0.00258 -0.00020 0.000001000.00000 157 D83 0.02535 -0.00217 0.000001000.00000 158 D84 -0.00384 0.01861 0.000001000.00000 159 D85 -0.02046 0.00111 0.000001000.00000 160 D86 0.00231 -0.00085 0.000001000.00000 RFO step: Lambda0=2.076378186D-04 Lambda=-3.93582683D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.749 Iteration 1 RMS(Cart)= 0.05021921 RMS(Int)= 0.00261382 Iteration 2 RMS(Cart)= 0.00234775 RMS(Int)= 0.00146899 Iteration 3 RMS(Cart)= 0.00000686 RMS(Int)= 0.00146897 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00146897 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66964 0.00332 0.00000 0.01681 0.01659 2.68624 R2 2.67588 0.00378 0.00000 0.01949 0.01930 2.69518 R3 2.06214 -0.00004 0.00000 0.00304 0.00304 2.06518 R4 2.68318 -0.00110 0.00000 -0.02504 -0.02520 2.65799 R5 2.80441 0.00008 0.00000 0.00631 0.00635 2.81077 R6 4.45479 -0.00500 0.00000 -0.04276 -0.04385 4.41094 R7 2.06445 -0.00002 0.00000 0.00333 0.00333 2.06778 R8 2.81259 0.00003 0.00000 0.00549 0.00559 2.81818 R9 4.20729 -0.00142 0.00000 0.00197 0.00286 4.21015 R10 2.30268 -0.00096 0.00000 0.00039 0.00039 2.30307 R11 2.30276 -0.00106 0.00000 0.00007 0.00007 2.30283 R12 2.58822 0.01337 0.00000 0.05451 0.05422 2.64244 R13 2.08273 0.00199 0.00000 0.00142 0.00142 2.08415 R14 2.80074 0.00831 0.00000 0.03386 0.03343 2.83418 R15 2.66153 0.00828 0.00000 0.02465 0.02466 2.68619 R16 2.07068 0.00283 0.00000 0.00950 0.00950 2.08018 R17 2.59192 0.01274 0.00000 0.05270 0.05301 2.64493 R18 2.06921 0.00293 0.00000 0.00987 0.00987 2.07908 R19 2.08856 0.00152 0.00000 -0.00022 -0.00022 2.08834 R20 2.80193 0.00813 0.00000 0.03479 0.03555 2.83748 R21 2.11384 0.00135 0.00000 0.00620 0.00620 2.12004 R22 2.12127 0.00155 0.00000 0.00689 0.00689 2.12816 R23 2.89450 0.00256 0.00000 0.01507 0.01548 2.90998 R24 2.11325 0.00145 0.00000 0.00657 0.00657 2.11982 R25 2.12060 0.00145 0.00000 0.00637 0.00637 2.12697 A1 1.82009 0.00391 0.00000 0.03562 0.03387 1.85396 A2 2.00075 0.00676 0.00000 0.10587 0.10715 2.10789 A3 2.29900 -0.00802 0.00000 -0.08884 -0.09180 2.20720 A4 1.61150 -0.00461 0.00000 -0.07387 -0.07566 1.53584 A5 1.85213 0.00234 0.00000 0.01922 0.01868 1.87081 A6 1.90461 0.00156 0.00000 0.00489 0.00504 1.90965 A7 1.70943 0.00084 0.00000 0.00053 -0.00119 1.70824 A8 1.98004 0.00654 0.00000 0.10852 0.11142 2.09146 A9 1.84385 0.00250 0.00000 0.02109 0.02042 1.86428 A10 1.77132 0.00458 0.00000 0.04529 0.04597 1.81729 A11 2.30840 -0.00812 0.00000 -0.09288 -0.09729 2.21111 A12 1.68681 -0.00467 0.00000 -0.07558 -0.08160 1.60521 A13 1.77060 0.00034 0.00000 -0.00888 -0.01178 1.75882 A14 1.86631 -0.00112 0.00000 0.00129 -0.00138 1.86493 A15 2.04264 0.00073 0.00000 0.00240 0.00273 2.04538 A16 2.37330 0.00063 0.00000 -0.00092 -0.00063 2.37267 A17 1.86052 -0.00114 0.00000 0.00193 -0.00081 1.85971 A18 2.03799 0.00050 0.00000 -0.00040 0.00004 2.03803 A19 2.38438 0.00078 0.00000 -0.00001 0.00033 2.38471 A20 1.72073 -0.00135 0.00000 -0.02976 -0.02972 1.69101 A21 1.78443 -0.00112 0.00000 -0.02786 -0.02703 1.75740 A22 1.65436 -0.00461 0.00000 -0.04829 -0.04858 1.60578 A23 2.05159 0.00165 0.00000 0.03107 0.02955 2.08114 A24 2.10331 -0.00033 0.00000 0.00350 0.00066 2.10397 A25 2.01547 0.00217 0.00000 0.01761 0.01586 2.03133 A26 2.03980 0.00057 0.00000 0.01969 0.01955 2.05935 A27 2.11063 0.00208 0.00000 0.01099 0.01085 2.12148 A28 2.13004 -0.00278 0.00000 -0.03300 -0.03318 2.09685 A29 2.03056 0.00049 0.00000 0.02165 0.02205 2.05261 A30 2.13499 -0.00282 0.00000 -0.03488 -0.03532 2.09967 A31 2.11421 0.00216 0.00000 0.01005 0.00940 2.12360 A32 1.81142 -0.00317 0.00000 -0.05028 -0.05062 1.76080 A33 1.63088 0.00291 0.00000 0.02191 0.02246 1.65333 A34 1.72279 -0.00614 0.00000 -0.06656 -0.06729 1.65550 A35 2.04536 0.00152 0.00000 0.03123 0.03057 2.07593 A36 2.11024 0.00001 0.00000 0.00048 -0.00388 2.10636 A37 2.00769 0.00201 0.00000 0.01981 0.01907 2.02675 A38 1.91608 0.00021 0.00000 0.00578 0.00610 1.92218 A39 1.86616 -0.00022 0.00000 -0.00259 -0.00264 1.86352 A40 1.95563 0.00261 0.00000 0.02317 0.02265 1.97828 A41 1.89164 -0.00064 0.00000 -0.01439 -0.01451 1.87713 A42 1.93242 -0.00133 0.00000 -0.00829 -0.00827 1.92414 A43 1.89961 -0.00069 0.00000 -0.00483 -0.00487 1.89474 A44 1.94937 0.00268 0.00000 0.02598 0.02676 1.97613 A45 1.92205 0.00040 0.00000 0.00284 0.00239 1.92444 A46 1.86406 -0.00043 0.00000 -0.00048 -0.00053 1.86353 A47 1.92677 -0.00163 0.00000 -0.00986 -0.00997 1.91680 A48 1.90716 -0.00046 0.00000 -0.00514 -0.00584 1.90132 A49 1.89251 -0.00061 0.00000 -0.01426 -0.01422 1.87829 D1 0.54467 -0.00956 0.00000 -0.11616 -0.11767 0.42700 D2 -2.63589 -0.00443 0.00000 -0.05839 -0.06010 -2.69600 D3 -0.55211 0.00946 0.00000 0.11552 0.11703 -0.43508 D4 2.61106 0.00418 0.00000 0.05915 0.06106 2.67212 D5 0.01233 0.00048 0.00000 0.00791 0.00886 0.02119 D6 2.66473 -0.00115 0.00000 0.02599 0.03071 2.69544 D7 -1.77712 0.00153 0.00000 0.03822 0.04125 -1.73586 D8 -2.66613 0.00148 0.00000 -0.01867 -0.02258 -2.68871 D9 -0.01372 -0.00015 0.00000 -0.00059 -0.00074 -0.01446 D10 1.82761 0.00252 0.00000 0.01164 0.00981 1.83742 D11 1.79102 -0.00110 0.00000 -0.02951 -0.03150 1.75952 D12 -1.83976 -0.00273 0.00000 -0.01143 -0.00966 -1.84941 D13 0.00158 -0.00005 0.00000 0.00080 0.00089 0.00247 D14 -2.21622 -0.01141 0.00000 -0.18999 -0.18516 -2.40138 D15 0.89733 -0.00455 0.00000 -0.11671 -0.11239 0.78494 D16 0.35007 -0.00606 0.00000 -0.07261 -0.07326 0.27681 D17 -2.81957 0.00080 0.00000 0.00067 -0.00049 -2.82006 D18 2.31573 -0.00342 0.00000 -0.06194 -0.06310 2.25263 D19 -0.85391 0.00343 0.00000 0.01134 0.00967 -0.84424 D20 3.04356 0.00532 0.00000 0.07628 0.07675 3.12030 D21 -1.13204 0.00627 0.00000 0.09078 0.09094 -1.04110 D22 0.91662 0.00698 0.00000 0.08951 0.09012 1.00674 D23 0.99964 -0.00045 0.00000 -0.00901 -0.00932 0.99032 D24 3.10723 0.00051 0.00000 0.00548 0.00487 3.11210 D25 -1.12730 0.00121 0.00000 0.00422 0.00406 -1.12325 D26 -0.92349 -0.00380 0.00000 -0.03160 -0.03071 -0.95420 D27 1.18409 -0.00285 0.00000 -0.01711 -0.01652 1.16757 D28 -3.05044 -0.00214 0.00000 -0.01838 -0.01733 -3.06777 D29 -0.32817 0.00622 0.00000 0.07328 0.07422 -0.25396 D30 2.86338 -0.00035 0.00000 -0.00091 0.00046 2.86384 D31 2.19161 0.01134 0.00000 0.19184 0.18696 2.37858 D32 -0.90002 0.00478 0.00000 0.11764 0.11321 -0.78681 D33 -2.17003 0.00044 0.00000 0.02148 0.02273 -2.14730 D34 1.02152 -0.00613 0.00000 -0.05272 -0.05102 0.97050 D35 -1.03370 0.00133 0.00000 0.02307 0.02189 -1.01182 D36 -3.11214 -0.00053 0.00000 -0.00628 -0.00610 -3.11824 D37 1.14683 -0.00230 0.00000 -0.02147 -0.01994 1.12689 D38 -3.05174 -0.00523 0.00000 -0.07939 -0.07998 -3.13172 D39 1.15301 -0.00709 0.00000 -0.10874 -0.10797 1.04504 D40 -0.87121 -0.00886 0.00000 -0.12392 -0.12180 -0.99301 D41 0.86487 0.00537 0.00000 0.05570 0.05332 0.91818 D42 -1.21357 0.00351 0.00000 0.02635 0.02533 -1.18824 D43 3.04540 0.00174 0.00000 0.01116 0.01149 3.05689 D44 -1.08855 0.00081 0.00000 -0.01053 -0.01017 -1.09872 D45 1.97547 -0.00126 0.00000 -0.04511 -0.04505 1.93042 D46 -2.98574 0.00239 0.00000 0.02973 0.03058 -2.95516 D47 0.07828 0.00032 0.00000 -0.00485 -0.00430 0.07398 D48 0.67036 -0.00561 0.00000 -0.08581 -0.08584 0.58452 D49 -2.54881 -0.00768 0.00000 -0.12040 -0.12072 -2.66953 D50 -1.00636 -0.00019 0.00000 0.00431 0.00427 -1.00209 D51 -3.05488 0.00058 0.00000 0.01979 0.01977 -3.03511 D52 1.14840 0.00007 0.00000 0.01403 0.01429 1.16268 D53 -2.80240 0.00435 0.00000 0.06883 0.06883 -2.73358 D54 1.43227 0.00512 0.00000 0.08431 0.08432 1.51659 D55 -0.64764 0.00461 0.00000 0.07854 0.07884 -0.56880 D56 0.84363 -0.00337 0.00000 -0.04833 -0.04841 0.79522 D57 -1.20489 -0.00259 0.00000 -0.03286 -0.03291 -1.23780 D58 2.99839 -0.00311 0.00000 -0.03862 -0.03839 2.96000 D59 0.00342 -0.00007 0.00000 0.00491 0.00531 0.00873 D60 3.05697 -0.00208 0.00000 -0.03500 -0.03400 3.02297 D61 -3.05967 0.00178 0.00000 0.03777 0.03760 -3.02206 D62 -0.00612 -0.00023 0.00000 -0.00214 -0.00170 -0.00782 D63 1.23054 -0.00420 0.00000 -0.03850 -0.03786 1.19267 D64 2.99817 -0.00205 0.00000 -0.03047 -0.03100 2.96716 D65 -0.67508 0.00579 0.00000 0.08103 0.08099 -0.59410 D66 -1.82414 -0.00195 0.00000 0.00334 0.00442 -1.81972 D67 -0.05651 0.00020 0.00000 0.01138 0.01128 -0.04523 D68 2.55343 0.00804 0.00000 0.12288 0.12327 2.67669 D69 -1.31248 0.00331 0.00000 0.02950 0.02829 -1.28418 D70 0.83496 0.00337 0.00000 0.03696 0.03617 0.87113 D71 2.88649 0.00261 0.00000 0.02123 0.02023 2.90672 D72 0.64023 -0.00494 0.00000 -0.07939 -0.07941 0.56082 D73 2.78766 -0.00488 0.00000 -0.07192 -0.07153 2.71613 D74 -1.44399 -0.00564 0.00000 -0.08766 -0.08747 -1.53146 D75 -3.02229 0.00262 0.00000 0.03329 0.03312 -2.98918 D76 -0.87486 0.00267 0.00000 0.04075 0.04100 -0.83386 D77 1.17667 0.00191 0.00000 0.02502 0.02505 1.20173 D78 0.00792 0.00030 0.00000 0.00104 0.00066 0.00858 D79 -2.13683 -0.00091 0.00000 -0.01376 -0.01410 -2.15092 D80 2.06649 0.00111 0.00000 0.01294 0.01265 2.07914 D81 2.15347 0.00146 0.00000 0.01900 0.01882 2.17229 D82 0.00872 0.00024 0.00000 0.00421 0.00407 0.01278 D83 -2.07115 0.00227 0.00000 0.03091 0.03081 -2.04034 D84 -2.05219 -0.00055 0.00000 -0.00662 -0.00665 -2.05884 D85 2.08624 -0.00177 0.00000 -0.02141 -0.02141 2.06484 D86 0.00637 0.00025 0.00000 0.00529 0.00534 0.01171 Item Value Threshold Converged? Maximum Force 0.013365 0.000450 NO RMS Force 0.004024 0.000300 NO Maximum Displacement 0.224761 0.001800 NO RMS Displacement 0.050836 0.001200 NO Predicted change in Energy=-2.630257D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.298334 -0.086649 -0.018774 2 6 0 -0.306767 0.626318 0.971469 3 1 0 0.147647 1.180438 1.796557 4 6 0 -0.285055 -0.779908 0.950722 5 1 0 0.173852 -1.329481 1.778183 6 6 0 -1.449260 -1.217256 0.127692 7 6 0 -1.467135 1.060224 0.148297 8 8 0 -1.794702 -2.248209 -0.422869 9 8 0 -1.825146 2.083381 -0.408458 10 6 0 1.388258 1.448882 -0.406438 11 6 0 0.984539 0.797446 -1.576029 12 6 0 0.996079 -0.623941 -1.585969 13 6 0 1.402007 -1.277437 -0.416717 14 1 0 1.221682 2.534812 -0.309689 15 1 0 0.567302 1.352796 -2.429975 16 1 0 0.582055 -1.176465 -2.442559 17 1 0 1.262559 -2.370971 -0.339328 18 6 0 2.455992 0.858045 0.465457 19 1 0 2.357440 1.246216 1.513414 20 1 0 3.442861 1.219468 0.060826 21 6 0 2.460759 -0.681843 0.465842 22 1 0 2.350910 -1.062358 1.515359 23 1 0 3.451772 -1.044154 0.074085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.335646 0.000000 3 H 3.299055 1.092845 0.000000 4 C 2.339621 1.406547 2.178445 0.000000 5 H 3.299302 2.169547 2.510123 1.094220 0.000000 6 C 1.421496 2.327234 3.329288 1.491317 2.317587 7 C 1.426227 1.487394 2.310570 2.329653 3.325666 8 O 2.255943 3.524349 4.522631 2.514298 3.092555 9 O 2.254948 2.516487 3.093430 3.523872 4.519405 10 C 4.012368 2.334169 2.542511 3.099897 3.737198 11 C 3.739508 2.861206 3.495912 3.237960 4.053612 12 C 3.687539 3.130662 3.926462 2.846126 3.534312 13 C 3.907540 2.910542 3.537394 2.227915 2.515683 14 H 4.398546 2.760412 2.724730 3.853085 4.515520 15 H 4.012202 3.586306 4.250811 4.087060 5.005798 16 H 3.919066 3.961770 4.869682 3.524698 4.243195 17 H 4.242740 3.628321 4.291566 2.567259 2.598815 18 C 4.871400 2.818258 2.684067 3.229815 3.422963 19 H 5.079406 2.788543 2.228829 3.377066 3.387089 20 H 5.888429 3.903947 3.724610 4.322820 4.486967 21 C 4.820589 3.102602 3.254132 2.790021 2.715072 22 H 4.992099 3.195417 3.156513 2.710517 2.209075 23 H 5.830022 4.209796 4.339695 3.847361 3.705418 6 7 8 9 10 6 C 0.000000 7 C 2.277643 0.000000 8 O 1.218733 3.373316 0.000000 9 O 3.364960 1.218605 4.331721 0.000000 10 C 3.930025 2.934630 4.878523 3.275447 0.000000 11 C 3.589578 3.008829 4.281352 3.303207 1.398320 12 C 3.044395 3.451306 3.432129 4.083557 2.416959 13 C 2.903400 3.743779 3.340867 4.659366 2.726373 14 H 4.626365 3.100629 5.655853 3.081672 1.102884 15 H 4.148898 3.297275 4.751293 3.216224 2.185842 16 H 3.276293 3.989297 3.297993 4.534179 3.418801 17 H 2.983811 4.411587 3.060865 5.420327 3.822509 18 C 4.435307 3.941115 5.339132 4.537986 1.499781 19 H 4.741296 4.065158 5.761986 4.678510 2.160143 20 H 5.465798 4.913356 6.300065 5.358961 2.119519 21 C 3.960967 4.308593 4.620850 5.174924 2.539905 22 H 4.048569 4.577300 4.727481 5.571013 3.305499 23 H 4.904381 5.350659 5.405756 6.153062 3.271730 11 12 13 14 15 11 C 0.000000 12 C 1.421469 0.000000 13 C 2.413178 1.399637 0.000000 14 H 2.162936 3.414309 3.818012 0.000000 15 H 1.100784 2.191732 3.415856 2.514157 0.000000 16 H 2.192988 1.100202 2.187819 4.328029 2.529336 17 H 3.412563 2.162692 1.105102 4.906042 4.326734 18 C 2.517243 2.921639 2.539566 2.221693 3.492199 19 H 3.410412 3.867424 3.317693 2.504822 4.332006 20 H 2.983412 3.478050 3.260010 2.607882 3.806666 21 C 2.921773 2.521620 1.501532 3.533218 4.013813 22 H 3.857787 3.412625 2.163237 4.188746 4.957811 23 H 3.493080 2.993791 2.120576 4.234333 4.509529 16 17 18 19 20 16 H 0.000000 17 H 2.512669 0.000000 18 C 4.013406 3.535322 0.000000 19 H 4.967001 4.208973 1.121875 0.000000 20 H 4.493511 4.219608 1.126173 1.813524 0.000000 21 C 3.497566 2.221966 1.539895 2.196701 2.177968 22 H 4.336702 2.517308 2.191183 2.308584 2.918005 23 H 3.819198 2.593069 2.182455 2.918051 2.263678 21 22 23 21 C 0.000000 22 H 1.121760 0.000000 23 H 1.125544 1.813697 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 2.351853 0.142864 -0.093504 2 6 0 0.302414 0.637737 -1.098563 3 1 0 -0.202049 1.127525 -1.935185 4 6 0 0.417492 -0.763184 -1.048046 5 1 0 0.015876 -1.372098 -1.863672 6 6 0 1.617032 -1.067793 -0.215974 7 6 0 1.413421 1.199687 -0.284797 8 8 0 2.059959 -2.048431 0.356282 9 8 0 1.669122 2.264317 0.250159 10 6 0 -1.467352 1.320413 0.261668 11 6 0 -1.004581 0.736124 1.444778 12 6 0 -0.877884 -0.679121 1.484812 13 6 0 -1.215974 -1.393494 0.329671 14 1 0 -1.406955 2.415115 0.141944 15 1 0 -0.645053 1.347292 2.286762 16 1 0 -0.413839 -1.170585 2.352896 17 1 0 -0.970704 -2.469669 0.275449 18 6 0 -2.470806 0.610294 -0.597491 19 1 0 -2.408336 0.984036 -1.653434 20 1 0 -3.488961 0.882476 -0.200574 21 6 0 -2.325825 -0.922422 -0.565270 22 1 0 -2.177369 -1.312485 -1.606499 23 1 0 -3.277708 -1.371056 -0.165901 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2489592 0.8199608 0.6431855 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 464.8754315104 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\endo\JOH_endo_OST2_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999938 -0.005849 -0.006847 0.006532 Ang= -1.27 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.375844595642E-01 A.U. after 15 cycles NFock= 14 Conv=0.55D-08 -V/T= 0.9992 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 0.011709175 0.000132419 -0.017697426 2 6 -0.002272647 -0.016922899 0.003347722 3 1 0.000250503 0.008764096 -0.008130381 4 6 -0.003115144 0.025508491 0.003631649 5 1 0.000238898 -0.009682832 -0.008771279 6 6 -0.002833069 0.003701657 0.008420784 7 6 -0.002950624 -0.005502559 0.007801941 8 8 -0.001819940 0.001901361 0.004007407 9 8 -0.002262786 -0.001542852 0.004888862 10 6 0.006566326 -0.012404811 -0.022124148 11 6 0.008742734 -0.000839441 0.024500334 12 6 0.008486211 0.002137251 0.024845659 13 6 0.008847596 0.004490545 -0.022425615 14 1 -0.001832793 -0.002504442 0.002605842 15 1 -0.002434603 -0.000737493 0.003125238 16 1 -0.001704669 0.000598087 0.002644375 17 1 0.000102347 0.002473373 0.001286910 18 6 -0.011631551 -0.009068426 -0.005987869 19 1 0.000642519 -0.000806613 -0.001157834 20 1 -0.000751716 0.000270163 0.001304493 21 6 -0.012091693 0.009564276 -0.006126228 22 1 0.000722392 0.000209250 -0.001234036 23 1 -0.000607465 0.000261399 0.001243601 ------------------------------------------------------------------- Cartesian Forces: Max 0.025508491 RMS 0.008709897 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028835944 RMS 0.004447483 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 --- -0.11452 0.00331 0.00523 0.00617 0.00907 Eigenvalues --- 0.01143 0.01273 0.01463 0.01705 0.02319 Eigenvalues --- 0.02504 0.02788 0.03270 0.03327 0.03425 Eigenvalues --- 0.04190 0.04670 0.04873 0.05317 0.05973 Eigenvalues --- 0.06887 0.07202 0.07303 0.07795 0.08355 Eigenvalues --- 0.08498 0.09027 0.10032 0.10553 0.10872 Eigenvalues --- 0.11062 0.13055 0.13454 0.14689 0.15839 Eigenvalues --- 0.15912 0.19703 0.20015 0.21788 0.24983 Eigenvalues --- 0.25539 0.25808 0.26991 0.28383 0.28583 Eigenvalues --- 0.29000 0.30852 0.35323 0.35509 0.35687 Eigenvalues --- 0.35779 0.35785 0.35804 0.36017 0.36024 Eigenvalues --- 0.36869 0.37107 0.39082 0.47362 0.57061 Eigenvalues --- 0.72298 1.10354 1.209061000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R6 R9 R4 R12 R17 1 0.61615 0.57730 -0.17076 -0.12995 -0.12744 D49 D6 D68 D8 D14 1 -0.11572 0.11147 0.11121 -0.11106 -0.09716 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.10468 -0.01324 0.01245 -0.11452 2 R2 0.10787 -0.01033 0.00083 0.00331 3 R3 0.00352 -0.00488 0.00140 0.00523 4 R4 -0.04905 -0.17076 -0.01586 0.00617 5 R5 -0.00904 -0.02885 0.00022 0.00907 6 R6 -0.35202 0.61615 0.00461 0.01143 7 R7 0.00396 -0.00415 0.00105 0.01273 8 R8 -0.00897 -0.02878 0.00089 0.01463 9 R9 -0.30354 0.57730 -0.00049 0.01705 10 R10 0.00935 -0.01762 0.01166 0.02319 11 R11 0.00931 -0.01743 -0.00071 0.02504 12 R12 -0.03626 -0.12995 -0.00134 0.02788 13 R13 0.00736 0.00605 0.00761 0.03270 14 R14 -0.01740 -0.02103 0.01197 0.03327 15 R15 -0.09093 0.09263 0.00380 0.03425 16 R16 0.00949 0.00633 -0.00472 0.04190 17 R17 -0.03313 -0.12744 -0.00429 0.04670 18 R18 0.00930 0.00615 -0.00073 0.04873 19 R19 0.00807 0.00186 -0.00229 0.05317 20 R20 -0.01239 -0.02197 -0.00256 0.05973 21 R21 0.01204 0.00501 0.00043 0.06887 22 R22 0.01419 0.00697 0.00000 0.07202 23 R23 -0.14915 0.01480 0.00035 0.07303 24 R24 0.01200 0.00507 -0.00101 0.07795 25 R25 0.01399 0.00685 -0.00067 0.08355 26 A1 0.11999 -0.03965 -0.00178 0.08498 27 A2 0.10165 0.00786 0.00076 0.09027 28 A3 -0.18420 0.02390 0.00266 0.10032 29 A4 -0.02877 -0.05567 0.00291 0.10553 30 A5 0.07794 0.01776 -0.00172 0.10872 31 A6 0.00731 -0.00007 -0.00243 0.11062 32 A7 0.00711 -0.04478 0.00138 0.13055 33 A8 0.10490 0.00636 0.00092 0.13454 34 A9 0.07739 0.02117 0.00057 0.14689 35 A10 0.06825 -0.03874 0.00000 0.15839 36 A11 -0.19080 0.02905 -0.00072 0.15912 37 A12 -0.04811 -0.03899 -0.00258 0.19703 38 A13 -0.00179 -0.03315 -0.00029 0.20015 39 A14 -0.07101 -0.00590 0.00034 0.21788 40 A15 0.05523 -0.00810 0.00001 0.24983 41 A16 0.01252 0.01354 -0.00011 0.25539 42 A17 -0.07096 -0.00412 0.00006 0.25808 43 A18 0.05237 -0.01121 -0.00082 0.26991 44 A19 0.01249 0.01465 -0.00539 0.28383 45 A20 -0.02523 -0.03513 0.00036 0.28583 46 A21 -0.01259 -0.01896 -0.00022 0.29000 47 A22 -0.03325 -0.04557 0.00151 0.30852 48 A23 0.04664 0.00938 0.00615 0.35323 49 A24 -0.06162 0.03564 0.00008 0.35509 50 A25 0.04077 -0.00605 0.00370 0.35687 51 A26 0.04038 0.00997 -0.00003 0.35779 52 A27 -0.00330 0.01175 -0.00077 0.35785 53 A28 -0.04016 -0.02361 0.00000 0.35804 54 A29 0.04194 0.00865 0.00437 0.36017 55 A30 -0.04089 -0.02328 0.00163 0.36024 56 A31 -0.00496 0.01179 0.00820 0.36869 57 A32 -0.04961 -0.01693 0.00011 0.37107 58 A33 0.04460 -0.06300 0.02426 0.39082 59 A34 -0.05230 -0.03192 -0.03701 0.47362 60 A35 0.04852 0.01170 -0.00046 0.57061 61 A36 -0.06773 0.03494 -0.01069 0.72298 62 A37 0.04470 -0.00208 0.00003 1.10354 63 A38 0.00178 0.01193 -0.00624 1.20906 64 A39 -0.00773 -0.01087 0.000001000.00000 65 A40 0.04194 0.00459 0.000001000.00000 66 A41 -0.00117 0.00157 0.000001000.00000 67 A42 -0.02468 0.00530 0.000001000.00000 68 A43 -0.01175 -0.01366 0.000001000.00000 69 A44 0.04643 0.00248 0.000001000.00000 70 A45 -0.00052 0.01132 0.000001000.00000 71 A46 -0.00793 -0.00889 0.000001000.00000 72 A47 -0.02666 0.00583 0.000001000.00000 73 A48 -0.01267 -0.01282 0.000001000.00000 74 A49 -0.00024 0.00122 0.000001000.00000 75 D1 -0.25436 0.01421 0.000001000.00000 76 D2 -0.11116 0.03420 0.000001000.00000 77 D3 0.25259 -0.01285 0.000001000.00000 78 D4 0.11049 -0.02853 0.000001000.00000 79 D5 0.00899 -0.00192 0.000001000.00000 80 D6 -0.06558 0.11147 0.000001000.00000 81 D7 -0.01411 0.06735 0.000001000.00000 82 D8 0.07054 -0.11106 0.000001000.00000 83 D9 -0.00403 0.00233 0.000001000.00000 84 D10 0.04744 -0.04179 0.000001000.00000 85 D11 0.02443 -0.06800 0.000001000.00000 86 D12 -0.05014 0.04539 0.000001000.00000 87 D13 0.00133 0.00126 0.000001000.00000 88 D14 -0.19404 -0.09716 0.000001000.00000 89 D15 -0.00980 -0.07581 0.000001000.00000 90 D16 -0.16254 0.01474 0.000001000.00000 91 D17 0.02171 0.03609 0.000001000.00000 92 D18 -0.12974 0.00196 0.000001000.00000 93 D19 0.05451 0.02331 0.000001000.00000 94 D20 0.06160 -0.00570 0.000001000.00000 95 D21 0.09985 -0.01113 0.000001000.00000 96 D22 0.13232 -0.03045 0.000001000.00000 97 D23 -0.03769 0.00779 0.000001000.00000 98 D24 0.00057 0.00236 0.000001000.00000 99 D25 0.03303 -0.01696 0.000001000.00000 100 D26 -0.12847 0.00768 0.000001000.00000 101 D27 -0.09021 0.00225 0.000001000.00000 102 D28 -0.05774 -0.01706 0.000001000.00000 103 D29 0.16757 -0.01882 0.000001000.00000 104 D30 -0.01525 -0.04483 0.000001000.00000 105 D31 0.19801 0.09655 0.000001000.00000 106 D32 0.01518 0.07054 0.000001000.00000 107 D33 0.07070 0.02959 0.000001000.00000 108 D34 -0.11212 0.00358 0.000001000.00000 109 D35 0.04949 -0.01102 0.000001000.00000 110 D36 -0.00269 -0.00244 0.000001000.00000 111 D37 -0.04697 0.01262 0.000001000.00000 112 D38 -0.05864 0.00216 0.000001000.00000 113 D39 -0.11082 0.01074 0.000001000.00000 114 D40 -0.15510 0.02580 0.000001000.00000 115 D41 0.15226 -0.01111 0.000001000.00000 116 D42 0.10008 -0.00253 0.000001000.00000 117 D43 0.05580 0.01252 0.000001000.00000 118 D44 0.01201 -0.02669 0.000001000.00000 119 D45 -0.02182 -0.04748 0.000001000.00000 120 D46 0.02898 0.01474 0.000001000.00000 121 D47 -0.00486 -0.00604 0.000001000.00000 122 D48 -0.05403 -0.09493 0.000001000.00000 123 D49 -0.08786 -0.11572 0.000001000.00000 124 D50 -0.00553 0.00654 0.000001000.00000 125 D51 -0.00074 0.00456 0.000001000.00000 126 D52 -0.00580 0.02603 0.000001000.00000 127 D53 0.05211 0.07042 0.000001000.00000 128 D54 0.05689 0.06845 0.000001000.00000 129 D55 0.05184 0.08991 0.000001000.00000 130 D56 -0.03078 -0.03930 0.000001000.00000 131 D57 -0.02600 -0.04127 0.000001000.00000 132 D58 -0.03105 -0.01981 0.000001000.00000 133 D59 0.00306 0.00617 0.000001000.00000 134 D60 -0.03109 -0.01756 0.000001000.00000 135 D61 0.03402 0.02432 0.000001000.00000 136 D62 -0.00012 0.00059 0.000001000.00000 137 D63 -0.06435 0.04628 0.000001000.00000 138 D64 -0.02645 -0.03492 0.000001000.00000 139 D65 0.05322 0.08442 0.000001000.00000 140 D66 -0.02700 0.07308 0.000001000.00000 141 D67 0.01090 -0.00813 0.000001000.00000 142 D68 0.09057 0.11121 0.000001000.00000 143 D69 0.05661 -0.05267 0.000001000.00000 144 D70 0.05506 -0.03465 0.000001000.00000 145 D71 0.05003 -0.03230 0.000001000.00000 146 D72 -0.05322 -0.08435 0.000001000.00000 147 D73 -0.05477 -0.06633 0.000001000.00000 148 D74 -0.05980 -0.06399 0.000001000.00000 149 D75 0.02618 0.03463 0.000001000.00000 150 D76 0.02463 0.05265 0.000001000.00000 151 D77 0.01960 0.05499 0.000001000.00000 152 D78 0.00007 -0.00149 0.000001000.00000 153 D79 -0.01250 -0.02245 0.000001000.00000 154 D80 0.01058 -0.01977 0.000001000.00000 155 D81 0.01428 0.02164 0.000001000.00000 156 D82 0.00171 0.00067 0.000001000.00000 157 D83 0.02479 0.00336 0.000001000.00000 158 D84 -0.00818 0.01849 0.000001000.00000 159 D85 -0.02075 -0.00248 0.000001000.00000 160 D86 0.00233 0.00021 0.000001000.00000 RFO step: Lambda0=1.338118559D-03 Lambda=-2.24053110D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.768 Iteration 1 RMS(Cart)= 0.04741037 RMS(Int)= 0.00137853 Iteration 2 RMS(Cart)= 0.00135568 RMS(Int)= 0.00061299 Iteration 3 RMS(Cart)= 0.00000146 RMS(Int)= 0.00061299 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00061299 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68624 -0.00824 0.00000 -0.00512 -0.00517 2.68106 R2 2.69518 -0.00834 0.00000 -0.00437 -0.00441 2.69077 R3 2.06518 -0.00159 0.00000 -0.00218 -0.00218 2.06300 R4 2.65799 -0.01283 0.00000 -0.00878 -0.00900 2.64898 R5 2.81077 -0.00252 0.00000 0.00758 0.00756 2.81833 R6 4.41094 -0.00258 0.00000 -0.16702 -0.16736 4.24358 R7 2.06778 -0.00167 0.00000 -0.00242 -0.00242 2.06535 R8 2.81818 -0.00246 0.00000 0.00730 0.00735 2.82553 R9 4.21015 0.00194 0.00000 -0.09528 -0.09511 4.11504 R10 2.30307 -0.00290 0.00000 0.00190 0.00190 2.30497 R11 2.30283 -0.00286 0.00000 0.00174 0.00174 2.30457 R12 2.64244 -0.02884 0.00000 -0.05642 -0.05650 2.58594 R13 2.08415 -0.00196 0.00000 -0.00819 -0.00819 2.07596 R14 2.83418 -0.01235 0.00000 -0.03180 -0.03195 2.80223 R15 2.68619 -0.00989 0.00000 -0.03459 -0.03461 2.65158 R16 2.08018 -0.00187 0.00000 -0.00284 -0.00284 2.07734 R17 2.64493 -0.02825 0.00000 -0.05376 -0.05369 2.59124 R18 2.07908 -0.00172 0.00000 -0.00213 -0.00213 2.07695 R19 2.08834 -0.00237 0.00000 -0.00909 -0.00909 2.07925 R20 2.83748 -0.01254 0.00000 -0.03167 -0.03127 2.80621 R21 2.12004 -0.00142 0.00000 -0.00265 -0.00265 2.11739 R22 2.12816 -0.00104 0.00000 -0.00129 -0.00129 2.12687 R23 2.90998 -0.01121 0.00000 -0.05005 -0.04975 2.86023 R24 2.11982 -0.00130 0.00000 -0.00209 -0.00209 2.11773 R25 2.12697 -0.00105 0.00000 -0.00151 -0.00151 2.12546 A1 1.85396 -0.00261 0.00000 0.01130 0.00882 1.86278 A2 2.10789 0.00493 0.00000 0.07945 0.07951 2.18741 A3 2.20720 -0.00362 0.00000 -0.06348 -0.06363 2.14357 A4 1.53584 -0.00191 0.00000 -0.04509 -0.04442 1.49143 A5 1.87081 -0.00062 0.00000 0.00210 0.00144 1.87225 A6 1.90965 -0.00239 0.00000 -0.01509 -0.01475 1.89490 A7 1.70824 0.00242 0.00000 0.01593 0.01584 1.72409 A8 2.09146 0.00518 0.00000 0.08517 0.08641 2.17787 A9 1.86428 -0.00057 0.00000 0.00351 0.00271 1.86698 A10 1.81729 0.00022 0.00000 0.03468 0.03464 1.85193 A11 2.21111 -0.00392 0.00000 -0.07112 -0.07222 2.13890 A12 1.60521 -0.00292 0.00000 -0.06210 -0.06440 1.54081 A13 1.75882 0.00158 0.00000 -0.00045 -0.00088 1.75794 A14 1.86493 0.00325 0.00000 0.01985 0.01806 1.88299 A15 2.04538 -0.00282 0.00000 -0.01121 -0.01032 2.03506 A16 2.37267 -0.00048 0.00000 -0.00875 -0.00788 2.36480 A17 1.85971 0.00335 0.00000 0.02102 0.01915 1.87886 A18 2.03803 -0.00279 0.00000 -0.01163 -0.01068 2.02736 A19 2.38471 -0.00065 0.00000 -0.00952 -0.00860 2.37611 A20 1.69101 -0.00122 0.00000 -0.01338 -0.01333 1.67768 A21 1.75740 -0.00268 0.00000 -0.02869 -0.02843 1.72897 A22 1.60578 0.00131 0.00000 -0.00256 -0.00279 1.60299 A23 2.08114 0.00172 0.00000 0.01781 0.01728 2.09841 A24 2.10397 -0.00170 0.00000 -0.01100 -0.01144 2.09254 A25 2.03133 0.00094 0.00000 0.01000 0.00997 2.04129 A26 2.05935 0.00308 0.00000 0.01537 0.01559 2.07494 A27 2.12148 -0.00224 0.00000 -0.01096 -0.01114 2.11034 A28 2.09685 -0.00090 0.00000 -0.00667 -0.00693 2.08993 A29 2.05261 0.00303 0.00000 0.01760 0.01795 2.07056 A30 2.09967 -0.00097 0.00000 -0.00878 -0.00907 2.09060 A31 2.12360 -0.00213 0.00000 -0.01174 -0.01208 2.11152 A32 1.76080 -0.00263 0.00000 -0.04092 -0.04119 1.71961 A33 1.65333 0.00022 0.00000 0.03242 0.03265 1.68598 A34 1.65550 0.00014 0.00000 -0.02414 -0.02500 1.63049 A35 2.07593 0.00173 0.00000 0.01834 0.01855 2.09448 A36 2.10636 -0.00165 0.00000 -0.01364 -0.01470 2.09166 A37 2.02675 0.00090 0.00000 0.00958 0.00975 2.03650 A38 1.92218 0.00017 0.00000 -0.00092 -0.00078 1.92140 A39 1.86352 0.00036 0.00000 0.00253 0.00252 1.86603 A40 1.97828 -0.00015 0.00000 0.01232 0.01199 1.99027 A41 1.87713 -0.00041 0.00000 -0.01253 -0.01257 1.86455 A42 1.92414 0.00072 0.00000 -0.00367 -0.00354 1.92060 A43 1.89474 -0.00075 0.00000 0.00116 0.00112 1.89586 A44 1.97613 -0.00031 0.00000 0.01313 0.01340 1.98953 A45 1.92444 0.00028 0.00000 -0.00280 -0.00294 1.92150 A46 1.86353 0.00035 0.00000 0.00411 0.00404 1.86757 A47 1.91680 0.00077 0.00000 -0.00211 -0.00215 1.91465 A48 1.90132 -0.00068 0.00000 -0.00094 -0.00118 1.90014 A49 1.87829 -0.00045 0.00000 -0.01255 -0.01252 1.86578 D1 0.42700 -0.00561 0.00000 -0.10995 -0.11046 0.31654 D2 -2.69600 -0.00351 0.00000 -0.10477 -0.10524 -2.80124 D3 -0.43508 0.00557 0.00000 0.11018 0.11076 -0.32432 D4 2.67212 0.00344 0.00000 0.10708 0.10772 2.77984 D5 0.02119 0.00034 0.00000 0.01029 0.01097 0.03216 D6 2.69544 0.00022 0.00000 0.01831 0.02014 2.71558 D7 -1.73586 0.00184 0.00000 0.03247 0.03392 -1.70195 D8 -2.68871 0.00012 0.00000 -0.00691 -0.00805 -2.69676 D9 -0.01446 -0.00001 0.00000 0.00111 0.00112 -0.01334 D10 1.83742 0.00162 0.00000 0.01527 0.01490 1.85232 D11 1.75952 -0.00137 0.00000 -0.01973 -0.02054 1.73897 D12 -1.84941 -0.00149 0.00000 -0.01170 -0.01137 -1.86079 D13 0.00247 0.00013 0.00000 0.00246 0.00240 0.00487 D14 -2.40138 -0.00587 0.00000 -0.13329 -0.13161 -2.53299 D15 0.78494 -0.00307 0.00000 -0.12944 -0.12783 0.65711 D16 0.27681 -0.00282 0.00000 -0.06755 -0.06811 0.20869 D17 -2.82006 -0.00001 0.00000 -0.06371 -0.06433 -2.88440 D18 2.25263 -0.00463 0.00000 -0.07701 -0.07740 2.17523 D19 -0.84424 -0.00182 0.00000 -0.07316 -0.07362 -0.91786 D20 3.12030 0.00221 0.00000 0.05877 0.05925 -3.10363 D21 -1.04110 0.00297 0.00000 0.06612 0.06673 -0.97437 D22 1.00674 0.00387 0.00000 0.07186 0.07268 1.07942 D23 0.99032 -0.00191 0.00000 -0.00619 -0.00673 0.98359 D24 3.11210 -0.00115 0.00000 0.00115 0.00075 3.11284 D25 -1.12325 -0.00025 0.00000 0.00689 0.00670 -1.11655 D26 -0.95420 -0.00159 0.00000 -0.01108 -0.01076 -0.96496 D27 1.16757 -0.00083 0.00000 -0.00373 -0.00328 1.16429 D28 -3.06777 0.00007 0.00000 0.00201 0.00267 -3.06510 D29 -0.25396 0.00294 0.00000 0.06617 0.06671 -0.18725 D30 2.86384 0.00023 0.00000 0.05963 0.06012 2.92396 D31 2.37858 0.00609 0.00000 0.13188 0.13020 2.50878 D32 -0.78681 0.00338 0.00000 0.12533 0.12361 -0.66320 D33 -2.14730 0.00226 0.00000 0.02758 0.02846 -2.11884 D34 0.97050 -0.00044 0.00000 0.02103 0.02187 0.99237 D35 -1.01182 0.00237 0.00000 0.01441 0.01397 -0.99784 D36 -3.11824 0.00106 0.00000 -0.00489 -0.00473 -3.12297 D37 1.12689 0.00010 0.00000 -0.01576 -0.01521 1.11168 D38 -3.13172 -0.00218 0.00000 -0.06206 -0.06228 3.08919 D39 1.04504 -0.00349 0.00000 -0.08137 -0.08098 0.96406 D40 -0.99301 -0.00445 0.00000 -0.09223 -0.09146 -1.08447 D41 0.91818 0.00236 0.00000 0.02835 0.02721 0.94539 D42 -1.18824 0.00106 0.00000 0.00905 0.00850 -1.17974 D43 3.05689 0.00010 0.00000 -0.00182 -0.00198 3.05492 D44 -1.09872 -0.00246 0.00000 -0.02444 -0.02435 -1.12307 D45 1.93042 -0.00313 0.00000 -0.04782 -0.04772 1.88271 D46 -2.95516 0.00096 0.00000 0.01259 0.01288 -2.94228 D47 0.07398 0.00029 0.00000 -0.01078 -0.01049 0.06349 D48 0.58452 -0.00199 0.00000 -0.03766 -0.03761 0.54691 D49 -2.66953 -0.00266 0.00000 -0.06103 -0.06097 -2.73050 D50 -1.00209 0.00104 0.00000 0.01208 0.01211 -0.98999 D51 -3.03511 0.00124 0.00000 0.02599 0.02599 -3.00912 D52 1.16268 0.00201 0.00000 0.01559 0.01570 1.17838 D53 -2.73358 0.00190 0.00000 0.03071 0.03069 -2.70289 D54 1.51659 0.00210 0.00000 0.04461 0.04457 1.56116 D55 -0.56880 0.00287 0.00000 0.03422 0.03428 -0.53452 D56 0.79522 -0.00116 0.00000 -0.02006 -0.02000 0.77522 D57 -1.23780 -0.00096 0.00000 -0.00616 -0.00612 -1.24392 D58 2.96000 -0.00019 0.00000 -0.01655 -0.01641 2.94358 D59 0.00873 -0.00006 0.00000 0.00429 0.00451 0.01323 D60 3.02297 -0.00083 0.00000 -0.02191 -0.02179 3.00119 D61 -3.02206 0.00070 0.00000 0.02764 0.02790 -2.99416 D62 -0.00782 -0.00007 0.00000 0.00144 0.00161 -0.00621 D63 1.19267 0.00012 0.00000 -0.02658 -0.02624 1.16643 D64 2.96716 -0.00068 0.00000 -0.00722 -0.00733 2.95984 D65 -0.59410 0.00220 0.00000 0.03362 0.03354 -0.56056 D66 -1.81972 0.00079 0.00000 -0.00026 0.00011 -1.81961 D67 -0.04523 0.00000 0.00000 0.01909 0.01902 -0.02621 D68 2.67669 0.00288 0.00000 0.05994 0.05989 2.73658 D69 -1.28418 0.00020 0.00000 0.03024 0.02991 -1.25427 D70 0.87113 0.00119 0.00000 0.03489 0.03463 0.90576 D71 2.90672 0.00099 0.00000 0.02085 0.02052 2.92724 D72 0.56082 -0.00326 0.00000 -0.03741 -0.03729 0.52352 D73 2.71613 -0.00227 0.00000 -0.03275 -0.03257 2.68356 D74 -1.53146 -0.00247 0.00000 -0.04679 -0.04668 -1.57814 D75 -2.98918 -0.00025 0.00000 0.00456 0.00453 -2.98464 D76 -0.83386 0.00074 0.00000 0.00922 0.00926 -0.82461 D77 1.20173 0.00054 0.00000 -0.00482 -0.00485 1.19688 D78 0.00858 0.00018 0.00000 0.00226 0.00215 0.01074 D79 -2.15092 -0.00053 0.00000 -0.00195 -0.00206 -2.15299 D80 2.07914 -0.00003 0.00000 0.01499 0.01492 2.09406 D81 2.17229 0.00085 0.00000 0.00728 0.00724 2.17953 D82 0.01278 0.00014 0.00000 0.00308 0.00302 0.01581 D83 -2.04034 0.00064 0.00000 0.02002 0.02001 -2.02033 D84 -2.05884 0.00032 0.00000 -0.00928 -0.00928 -2.06812 D85 2.06484 -0.00039 0.00000 -0.01349 -0.01349 2.05135 D86 0.01171 0.00011 0.00000 0.00346 0.00350 0.01521 Item Value Threshold Converged? Maximum Force 0.028836 0.000450 NO RMS Force 0.004447 0.000300 NO Maximum Displacement 0.186178 0.001800 NO RMS Displacement 0.047462 0.001200 NO Predicted change in Energy=-1.322575D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.237252 -0.071221 -0.117295 2 6 0 -0.262521 0.650456 0.940603 3 1 0 0.188416 1.277674 1.711995 4 6 0 -0.230732 -0.750716 0.914113 5 1 0 0.227471 -1.378606 1.682434 6 6 0 -1.404868 -1.198640 0.103922 7 6 0 -1.440915 1.081955 0.134715 8 8 0 -1.764639 -2.250164 -0.398691 9 8 0 -1.831539 2.124392 -0.363267 10 6 0 1.368250 1.428110 -0.393037 11 6 0 0.959056 0.771779 -1.521914 12 6 0 0.986319 -0.631019 -1.537831 13 6 0 1.408066 -1.292871 -0.413400 14 1 0 1.183668 2.505331 -0.281969 15 1 0 0.495803 1.317760 -2.356011 16 1 0 0.539324 -1.176199 -2.381004 17 1 0 1.278718 -2.382748 -0.335408 18 6 0 2.420346 0.834197 0.466775 19 1 0 2.319679 1.214074 1.516069 20 1 0 3.409099 1.206504 0.078857 21 6 0 2.438325 -0.679259 0.462513 22 1 0 2.329889 -1.061324 1.510434 23 1 0 3.439355 -1.030109 0.088497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.353620 0.000000 3 H 3.324107 1.091693 0.000000 4 C 2.356191 1.401782 2.219609 0.000000 5 H 3.320111 2.215287 2.656731 1.092938 0.000000 6 C 1.418758 2.328980 3.355084 1.495206 2.277854 7 C 1.423895 1.491395 2.276146 2.330383 3.351612 8 O 2.247296 3.530391 4.551380 2.514889 3.009849 9 O 2.246291 2.516820 3.017261 3.529947 4.549221 10 C 3.914546 2.245608 2.417809 3.002110 3.672412 11 C 3.591655 2.751537 3.362734 3.109310 3.927749 12 C 3.566890 3.056863 3.852419 2.739995 3.391879 13 C 3.855963 2.898397 3.551416 2.177586 2.407006 14 H 4.285840 2.650794 2.544320 3.746062 4.456249 15 H 3.796143 3.447900 4.079800 3.937024 4.863274 16 H 3.748963 3.874621 4.785109 3.410545 4.080410 17 H 4.213404 3.633723 4.333510 2.550151 2.486988 18 C 4.780600 2.730577 2.593984 3.120942 3.344103 19 H 5.008541 2.704919 2.141194 3.275263 3.335716 20 H 5.792438 3.812164 3.611787 4.216247 4.401933 21 C 4.750463 3.048160 3.233091 2.707935 2.620147 22 H 4.948594 3.158400 3.177647 2.647424 2.133170 23 H 5.760702 4.153826 4.304673 3.772167 3.602539 6 7 8 9 10 6 C 0.000000 7 C 2.281088 0.000000 8 O 1.219736 3.390035 0.000000 9 O 3.382729 1.219528 4.375212 0.000000 10 C 3.851878 2.879193 4.831637 3.274805 0.000000 11 C 3.480521 2.932659 4.220460 3.310505 1.368419 12 C 2.955557 3.409275 3.389253 4.112447 2.386721 13 C 2.861660 3.749256 3.314013 4.709060 2.721348 14 H 4.535287 3.014641 5.596505 3.040263 1.098550 15 H 3.999511 3.163890 4.655189 3.168313 2.150955 16 H 3.155192 3.917837 3.223540 4.537197 3.379579 17 H 2.965932 4.429626 3.046900 5.476202 3.812345 18 C 4.346993 3.883425 5.270333 4.520188 1.482874 19 H 4.656994 4.008449 5.687609 4.646848 2.143762 20 H 5.381415 4.851935 6.240526 5.338753 2.106386 21 C 3.894672 4.272918 4.568842 5.174371 2.513569 22 H 3.993186 4.550298 4.671536 5.565701 3.277992 23 H 4.847178 5.317893 5.367256 6.159326 3.250260 11 12 13 14 15 11 C 0.000000 12 C 1.403153 0.000000 13 C 2.386041 1.371227 0.000000 14 H 2.143155 3.384203 3.807094 0.000000 15 H 1.099280 2.169739 3.379550 2.486992 0.000000 16 H 2.169984 1.099075 2.154017 4.286582 2.494465 17 H 3.385413 2.144732 1.100294 4.889295 4.288305 18 C 2.468633 2.867358 2.514724 2.209679 3.450481 19 H 3.358014 3.809006 3.292212 2.488134 4.281388 20 H 2.958744 3.443841 3.239340 2.601864 3.798454 21 C 2.869093 2.472251 1.484984 3.502860 3.963023 22 H 3.799287 3.358908 2.145812 4.153018 4.896255 23 H 3.462962 2.970118 2.108810 4.210072 4.489165 16 17 18 19 20 16 H 0.000000 17 H 2.487353 0.000000 18 C 3.961033 3.506501 0.000000 19 H 4.906144 4.177164 1.120472 0.000000 20 H 4.468087 4.194386 1.125489 1.803462 0.000000 21 C 3.455248 2.209806 1.513569 2.169969 2.155388 22 H 4.285161 2.501650 2.165735 2.275428 2.890874 23 H 3.811818 2.584121 2.158034 2.885826 2.236838 21 22 23 21 C 0.000000 22 H 1.120656 0.000000 23 H 1.124743 1.803828 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 2.302448 0.085444 -0.034518 2 6 0 0.266446 0.663888 -1.063897 3 1 0 -0.238605 1.254533 -1.830615 4 6 0 0.331748 -0.735989 -1.031123 5 1 0 -0.093973 -1.397940 -1.789474 6 6 0 1.546431 -1.097761 -0.237835 7 6 0 1.424681 1.179711 -0.278609 8 8 0 1.985615 -2.119378 0.263337 9 8 0 1.750207 2.249156 0.208801 10 6 0 -1.393114 1.334327 0.292247 11 6 0 -0.922134 0.713627 1.417183 12 6 0 -0.852370 -0.687616 1.439321 13 6 0 -1.244925 -1.382793 0.324470 14 1 0 -1.284987 2.421109 0.173817 15 1 0 -0.484706 1.294555 2.241559 16 1 0 -0.355791 -1.196316 2.277533 17 1 0 -1.041975 -2.461566 0.248932 18 6 0 -2.415010 0.664895 -0.548293 19 1 0 -2.357106 1.045329 -1.600612 20 1 0 -3.420923 0.970241 -0.146264 21 6 0 -2.328536 -0.846163 -0.537500 22 1 0 -2.210332 -1.225310 -1.585424 23 1 0 -3.297057 -1.263165 -0.146191 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2640977 0.8516380 0.6537829 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.3575303737 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\endo\JOH_endo_OST2_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999853 -0.007767 -0.007157 0.013478 Ang= -1.96 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.458577579806E-01 A.U. after 15 cycles NFock= 14 Conv=0.51D-08 -V/T= 0.9990 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 0.013658281 0.000891082 -0.009418803 2 6 -0.008459390 -0.008851142 0.002966876 3 1 -0.000846360 0.002611450 -0.002287151 4 6 -0.010505201 0.013085690 0.003877173 5 1 -0.000489353 -0.003016853 -0.002849338 6 6 -0.003499134 0.005745886 0.004252090 7 6 -0.004043654 -0.007776673 0.003288307 8 8 -0.000991370 0.001678721 0.004063480 9 8 -0.001137335 -0.001321164 0.004864807 10 6 0.008022710 0.007718997 0.001234301 11 6 -0.004282559 0.003558427 -0.011464941 12 6 -0.004378186 -0.003802664 -0.009844890 13 6 0.010516814 -0.010791870 -0.001018141 14 1 -0.000771267 0.002319077 0.001826698 15 1 -0.002614733 0.000440445 -0.000863437 16 1 -0.001866499 -0.000603688 -0.001114630 17 1 0.000211135 -0.002021896 0.001037641 18 6 0.003466505 0.004852042 0.003675898 19 1 0.001135166 0.000792793 0.001645792 20 1 0.001330975 0.001349994 0.000450891 21 6 0.002726203 -0.004661667 0.003830692 22 1 0.001326156 -0.001173021 0.001508442 23 1 0.001491097 -0.001023965 0.000338243 ------------------------------------------------------------------- Cartesian Forces: Max 0.013658281 RMS 0.005027031 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014023469 RMS 0.002913057 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 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11154 0.00298 0.00361 0.00524 0.00910 Eigenvalues --- 0.01163 0.01280 0.01463 0.01662 0.02242 Eigenvalues --- 0.02387 0.02688 0.03212 0.03342 0.03442 Eigenvalues --- 0.04152 0.04670 0.04831 0.05245 0.06213 Eigenvalues --- 0.06965 0.07304 0.07419 0.07883 0.08493 Eigenvalues --- 0.08628 0.09174 0.10071 0.10665 0.10896 Eigenvalues --- 0.11161 0.12970 0.13638 0.14780 0.15783 Eigenvalues --- 0.15874 0.19919 0.20054 0.21813 0.24979 Eigenvalues --- 0.25700 0.25790 0.26910 0.28595 0.28699 Eigenvalues --- 0.29170 0.30912 0.35356 0.35509 0.35705 Eigenvalues --- 0.35779 0.35786 0.35804 0.36024 0.36035 Eigenvalues --- 0.36953 0.37107 0.40124 0.50994 0.57452 Eigenvalues --- 0.72424 1.10354 1.209531000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R6 R9 R4 R12 R17 1 0.59657 0.56439 -0.17295 -0.14111 -0.13728 D49 D6 D68 D8 D14 1 -0.12630 0.12377 0.12152 -0.12136 -0.11305 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.08585 -0.01200 0.00990 -0.11154 2 R2 0.08791 -0.00870 -0.00615 0.00298 3 R3 0.00132 -0.00487 0.00625 0.00361 4 R4 -0.02498 -0.17295 0.00072 0.00524 5 R5 -0.00361 -0.02584 0.00006 0.00910 6 R6 -0.42791 0.59657 0.00160 0.01163 7 R7 0.00149 -0.00414 0.00041 0.01280 8 R8 -0.00390 -0.02595 0.00021 0.01463 9 R9 -0.36402 0.56439 0.00007 0.01662 10 R10 0.00405 -0.01731 -0.00402 0.02242 11 R11 0.00402 -0.01715 -0.00064 0.02387 12 R12 -0.02014 -0.14111 -0.00018 0.02688 13 R13 0.00250 0.00414 0.00061 0.03212 14 R14 -0.01063 -0.02766 -0.00123 0.03342 15 R15 -0.09715 0.08910 -0.00505 0.03442 16 R16 0.00377 0.00554 -0.00147 0.04152 17 R17 -0.01635 -0.13728 -0.00181 0.04670 18 R18 0.00374 0.00546 -0.00025 0.04831 19 R19 0.00274 0.00003 -0.00125 0.05245 20 R20 -0.00477 -0.02817 0.00151 0.06213 21 R21 0.00485 0.00416 0.00017 0.06965 22 R22 0.00585 0.00641 0.00017 0.07304 23 R23 -0.12929 0.00505 -0.00011 0.07419 24 R24 0.00488 0.00430 0.00072 0.07883 25 R25 0.00575 0.00623 -0.00021 0.08493 26 A1 0.10474 -0.03824 -0.00148 0.08628 27 A2 0.09101 0.01739 0.00077 0.09174 28 A3 -0.17538 0.01263 0.00366 0.10071 29 A4 -0.00288 -0.06224 0.00499 0.10665 30 A5 0.06238 0.01826 0.00215 0.10896 31 A6 0.00751 -0.00432 -0.00222 0.11161 32 A7 0.02395 -0.04436 0.00192 0.12970 33 A8 0.09729 0.01763 0.00038 0.13638 34 A9 0.06163 0.02266 0.00071 0.14780 35 A10 0.07024 -0.03641 0.00004 0.15783 36 A11 -0.18521 0.01553 -0.00060 0.15874 37 A12 -0.03394 -0.04550 0.00731 0.19919 38 A13 0.00765 -0.03564 0.00163 0.20054 39 A14 -0.06443 -0.00389 0.00085 0.21813 40 A15 0.05693 -0.00973 0.00035 0.24979 41 A16 0.00392 0.01303 -0.00625 0.25700 42 A17 -0.06428 -0.00171 0.00105 0.25790 43 A18 0.05540 -0.01330 0.00055 0.26910 44 A19 0.00328 0.01425 -0.00095 0.28595 45 A20 -0.01105 -0.03610 -0.00150 0.28699 46 A21 0.00024 -0.02261 -0.00006 0.29170 47 A22 -0.01322 -0.04828 -0.00388 0.30912 48 A23 0.03627 0.01108 -0.00072 0.35356 49 A24 -0.06457 0.03090 -0.00001 0.35509 50 A25 0.03527 -0.00554 -0.00081 0.35705 51 A26 0.03382 0.01289 -0.00010 0.35779 52 A27 -0.00515 0.00981 -0.00133 0.35786 53 A28 -0.03103 -0.02523 0.00004 0.35804 54 A29 0.03692 0.01220 -0.00036 0.36024 55 A30 -0.03230 -0.02539 -0.00044 0.36035 56 A31 -0.00758 0.00946 -0.00203 0.36953 57 A32 -0.04099 -0.01928 -0.00003 0.37107 58 A33 0.06137 -0.06134 -0.00895 0.40124 59 A34 -0.03676 -0.03547 0.02455 0.50994 60 A35 0.03933 0.01402 -0.00072 0.57452 61 A36 -0.07270 0.02908 -0.01380 0.72424 62 A37 0.03961 -0.00061 0.00004 1.10354 63 A38 0.00099 0.01177 -0.00856 1.20953 64 A39 -0.00434 -0.01109 0.000001000.00000 65 A40 0.03244 0.00675 0.000001000.00000 66 A41 -0.00147 0.00034 0.000001000.00000 67 A42 -0.02173 0.00540 0.000001000.00000 68 A43 -0.00745 -0.01455 0.000001000.00000 69 A44 0.03839 0.00491 0.000001000.00000 70 A45 -0.00255 0.01062 0.000001000.00000 71 A46 -0.00430 -0.00865 0.000001000.00000 72 A47 -0.02297 0.00608 0.000001000.00000 73 A48 -0.00984 -0.01406 0.000001000.00000 74 A49 -0.00050 0.00002 0.000001000.00000 75 D1 -0.26016 0.00333 0.000001000.00000 76 D2 -0.13621 0.02341 0.000001000.00000 77 D3 0.25925 -0.00159 0.000001000.00000 78 D4 0.13810 -0.01775 0.000001000.00000 79 D5 0.00853 -0.00052 0.000001000.00000 80 D6 -0.10172 0.12377 0.000001000.00000 81 D7 -0.04030 0.07807 0.000001000.00000 82 D8 0.10781 -0.12136 0.000001000.00000 83 D9 -0.00244 0.00293 0.000001000.00000 84 D10 0.05899 -0.04276 0.000001000.00000 85 D11 0.05019 -0.07720 0.000001000.00000 86 D12 -0.06006 0.04709 0.000001000.00000 87 D13 0.00137 0.00140 0.000001000.00000 88 D14 -0.14497 -0.11305 0.000001000.00000 89 D15 0.01089 -0.09108 0.000001000.00000 90 D16 -0.16575 0.00538 0.000001000.00000 91 D17 -0.00989 0.02735 0.000001000.00000 92 D18 -0.12941 -0.01170 0.000001000.00000 93 D19 0.02645 0.01027 0.000001000.00000 94 D20 0.06012 0.00055 0.000001000.00000 95 D21 0.09499 -0.00228 0.000001000.00000 96 D22 0.12838 -0.02016 0.000001000.00000 97 D23 -0.03684 0.00487 0.000001000.00000 98 D24 -0.00198 0.00204 0.000001000.00000 99 D25 0.03142 -0.01583 0.000001000.00000 100 D26 -0.11763 0.00489 0.000001000.00000 101 D27 -0.08276 0.00206 0.000001000.00000 102 D28 -0.04937 -0.01582 0.000001000.00000 103 D29 0.16876 -0.01041 0.000001000.00000 104 D30 0.01138 -0.03657 0.000001000.00000 105 D31 0.15073 0.11107 0.000001000.00000 106 D32 -0.00666 0.08491 0.000001000.00000 107 D33 0.06940 0.03635 0.000001000.00000 108 D34 -0.08799 0.01019 0.000001000.00000 109 D35 0.04643 -0.00771 0.000001000.00000 110 D36 -0.00018 -0.00262 0.000001000.00000 111 D37 -0.04225 0.01152 0.000001000.00000 112 D38 -0.05689 -0.00484 0.000001000.00000 113 D39 -0.10351 0.00024 0.000001000.00000 114 D40 -0.14558 0.01439 0.000001000.00000 115 D41 0.13862 -0.00825 0.000001000.00000 116 D42 0.09200 -0.00317 0.000001000.00000 117 D43 0.04993 0.01098 0.000001000.00000 118 D44 0.01660 -0.03055 0.000001000.00000 119 D45 -0.00579 -0.05391 0.000001000.00000 120 D46 0.01388 0.01608 0.000001000.00000 121 D47 -0.00851 -0.00727 0.000001000.00000 122 D48 -0.01596 -0.10295 0.000001000.00000 123 D49 -0.03835 -0.12630 0.000001000.00000 124 D50 -0.00741 0.00948 0.000001000.00000 125 D51 -0.00379 0.00915 0.000001000.00000 126 D52 -0.01122 0.03094 0.000001000.00000 127 D53 0.02055 0.07603 0.000001000.00000 128 D54 0.02417 0.07571 0.000001000.00000 129 D55 0.01674 0.09750 0.000001000.00000 130 D56 -0.00938 -0.04214 0.000001000.00000 131 D57 -0.00576 -0.04246 0.000001000.00000 132 D58 -0.01319 -0.02067 0.000001000.00000 133 D59 0.00307 0.00699 0.000001000.00000 134 D60 -0.01904 -0.01924 0.000001000.00000 135 D61 0.02321 0.02732 0.000001000.00000 136 D62 0.00111 0.00110 0.000001000.00000 137 D63 -0.07052 0.04540 0.000001000.00000 138 D64 -0.01201 -0.03563 0.000001000.00000 139 D65 0.01516 0.09180 0.000001000.00000 140 D66 -0.04596 0.07513 0.000001000.00000 141 D67 0.01255 -0.00590 0.000001000.00000 142 D68 0.03973 0.12152 0.000001000.00000 143 D69 0.06608 -0.05319 0.000001000.00000 144 D70 0.06209 -0.03325 0.000001000.00000 145 D71 0.05779 -0.03253 0.000001000.00000 146 D72 -0.01697 -0.09165 0.000001000.00000 147 D73 -0.02096 -0.07171 0.000001000.00000 148 D74 -0.02526 -0.07100 0.000001000.00000 149 D75 0.01032 0.03449 0.000001000.00000 150 D76 0.00632 0.05443 0.000001000.00000 151 D77 0.00203 0.05514 0.000001000.00000 152 D78 -0.00103 -0.00163 0.000001000.00000 153 D79 -0.00788 -0.02394 0.000001000.00000 154 D80 0.01127 -0.01934 0.000001000.00000 155 D81 0.00734 0.02325 0.000001000.00000 156 D82 0.00048 0.00093 0.000001000.00000 157 D83 0.01963 0.00554 0.000001000.00000 158 D84 -0.01089 0.01828 0.000001000.00000 159 D85 -0.01775 -0.00403 0.000001000.00000 160 D86 0.00140 0.00057 0.000001000.00000 RFO step: Lambda0=8.726020498D-04 Lambda=-9.92848438D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05404796 RMS(Int)= 0.00313828 Iteration 2 RMS(Cart)= 0.00390266 RMS(Int)= 0.00088624 Iteration 3 RMS(Cart)= 0.00002283 RMS(Int)= 0.00088595 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00088595 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68106 -0.00770 0.00000 -0.01301 -0.01288 2.66818 R2 2.69077 -0.00851 0.00000 -0.01553 -0.01539 2.67538 R3 2.06300 -0.00047 0.00000 -0.00069 -0.00069 2.06231 R4 2.64898 -0.00581 0.00000 0.00913 0.00905 2.65803 R5 2.81833 -0.00406 0.00000 -0.01118 -0.01124 2.80708 R6 4.24358 0.00859 0.00000 -0.14468 -0.14487 4.09871 R7 2.06535 -0.00048 0.00000 -0.00116 -0.00116 2.06420 R8 2.82553 -0.00410 0.00000 -0.01182 -0.01186 2.81367 R9 4.11504 0.01124 0.00000 -0.06451 -0.06427 4.05077 R10 2.30497 -0.00283 0.00000 0.00429 0.00429 2.30925 R11 2.30457 -0.00275 0.00000 0.00428 0.00428 2.30885 R12 2.58594 0.01402 0.00000 0.07769 0.07733 2.66327 R13 2.07596 0.00259 0.00000 0.00750 0.00750 2.08346 R14 2.80223 0.00892 0.00000 0.03259 0.03285 2.83508 R15 2.65158 0.00790 0.00000 -0.01032 -0.01092 2.64066 R16 2.07734 0.00198 0.00000 0.00548 0.00548 2.08282 R17 2.59124 0.01267 0.00000 0.06997 0.06977 2.66101 R18 2.07695 0.00191 0.00000 0.00558 0.00558 2.08253 R19 2.07925 0.00205 0.00000 0.00544 0.00544 2.08470 R20 2.80621 0.00857 0.00000 0.03065 0.03081 2.83702 R21 2.11739 0.00171 0.00000 0.00663 0.00663 2.12401 R22 2.12687 0.00146 0.00000 0.00532 0.00532 2.13218 R23 2.86023 0.01028 0.00000 0.03837 0.03890 2.89913 R24 2.11773 0.00168 0.00000 0.00676 0.00676 2.12450 R25 2.12546 0.00153 0.00000 0.00558 0.00558 2.13103 A1 1.86278 0.00095 0.00000 0.02574 0.02009 1.88286 A2 2.18741 0.00071 0.00000 0.04309 0.04354 2.23095 A3 2.14357 -0.00053 0.00000 -0.03954 -0.03847 2.10510 A4 1.49143 -0.00079 0.00000 -0.01865 -0.01846 1.47296 A5 1.87225 -0.00060 0.00000 0.00253 0.00090 1.87315 A6 1.89490 0.00119 0.00000 -0.01583 -0.01577 1.87913 A7 1.72409 0.00069 0.00000 0.01759 0.01848 1.74257 A8 2.17787 0.00081 0.00000 0.04892 0.04989 2.22776 A9 1.86698 -0.00061 0.00000 0.00342 0.00168 1.86866 A10 1.85193 0.00255 0.00000 0.03894 0.03893 1.89086 A11 2.13890 -0.00059 0.00000 -0.04666 -0.04605 2.09284 A12 1.54081 -0.00164 0.00000 -0.04901 -0.05037 1.49044 A13 1.75794 0.00013 0.00000 -0.00033 -0.00002 1.75793 A14 1.88299 0.00092 0.00000 0.01605 0.01167 1.89466 A15 2.03506 -0.00055 0.00000 0.00283 0.00465 2.03971 A16 2.36480 -0.00039 0.00000 -0.01789 -0.01604 2.34875 A17 1.87886 0.00114 0.00000 0.01796 0.01341 1.89227 A18 2.02736 -0.00026 0.00000 0.00605 0.00774 2.03510 A19 2.37611 -0.00091 0.00000 -0.02202 -0.02031 2.35580 A20 1.67768 -0.00167 0.00000 -0.01440 -0.01462 1.66306 A21 1.72897 -0.00006 0.00000 -0.03291 -0.03258 1.69639 A22 1.60299 0.00087 0.00000 0.04186 0.04151 1.64451 A23 2.09841 -0.00075 0.00000 0.00352 0.00265 2.10106 A24 2.09254 0.00171 0.00000 0.00763 0.00785 2.10039 A25 2.04129 -0.00062 0.00000 -0.00893 -0.00827 2.03302 A26 2.07494 -0.00140 0.00000 -0.00744 -0.00750 2.06744 A27 2.11034 0.00102 0.00000 -0.00243 -0.00326 2.10708 A28 2.08993 0.00025 0.00000 0.00244 0.00152 2.09145 A29 2.07056 -0.00116 0.00000 -0.00374 -0.00347 2.06710 A30 2.09060 0.00017 0.00000 0.00135 0.00053 2.09113 A31 2.11152 0.00087 0.00000 -0.00476 -0.00548 2.10604 A32 1.71961 -0.00278 0.00000 -0.04931 -0.04860 1.67101 A33 1.68598 0.00178 0.00000 0.04107 0.04127 1.72725 A34 1.63049 -0.00008 0.00000 0.01340 0.01282 1.64331 A35 2.09448 -0.00098 0.00000 0.00051 0.00054 2.09501 A36 2.09166 0.00217 0.00000 0.01062 0.01075 2.10241 A37 2.03650 -0.00075 0.00000 -0.01247 -0.01261 2.02389 A38 1.92140 0.00056 0.00000 0.00379 0.00388 1.92528 A39 1.86603 0.00011 0.00000 0.01032 0.01029 1.87633 A40 1.99027 -0.00054 0.00000 -0.00669 -0.00693 1.98334 A41 1.86455 -0.00077 0.00000 -0.01509 -0.01509 1.84947 A42 1.92060 -0.00048 0.00000 -0.00634 -0.00624 1.91436 A43 1.89586 0.00111 0.00000 0.01399 0.01402 1.90988 A44 1.98953 -0.00043 0.00000 -0.00459 -0.00494 1.98459 A45 1.92150 0.00069 0.00000 0.00288 0.00290 1.92440 A46 1.86757 -0.00010 0.00000 0.00954 0.00969 1.87726 A47 1.91465 -0.00058 0.00000 -0.00290 -0.00268 1.91197 A48 1.90014 0.00120 0.00000 0.01037 0.01034 1.91048 A49 1.86578 -0.00078 0.00000 -0.01575 -0.01578 1.85000 D1 0.31654 -0.00452 0.00000 -0.16959 -0.17005 0.14648 D2 -2.80124 -0.00382 0.00000 -0.20357 -0.20474 -3.00598 D3 -0.32432 0.00455 0.00000 0.17052 0.17106 -0.15327 D4 2.77984 0.00385 0.00000 0.21300 0.21463 2.99447 D5 0.03216 -0.00001 0.00000 0.00843 0.00881 0.04097 D6 2.71558 -0.00110 0.00000 0.00536 0.00578 2.72136 D7 -1.70195 -0.00016 0.00000 0.02218 0.02273 -1.67922 D8 -2.69676 0.00120 0.00000 0.00536 0.00525 -2.69151 D9 -0.01334 0.00011 0.00000 0.00229 0.00221 -0.01112 D10 1.85232 0.00106 0.00000 0.01910 0.01917 1.87148 D11 1.73897 0.00018 0.00000 -0.00909 -0.00945 1.72953 D12 -1.86079 -0.00091 0.00000 -0.01216 -0.01249 -1.87327 D13 0.00487 0.00003 0.00000 0.00465 0.00446 0.00933 D14 -2.53299 -0.00213 0.00000 -0.13426 -0.13353 -2.66652 D15 0.65711 -0.00126 0.00000 -0.19056 -0.18980 0.46731 D16 0.20869 -0.00295 0.00000 -0.10760 -0.10737 0.10133 D17 -2.88440 -0.00208 0.00000 -0.16391 -0.16363 -3.04802 D18 2.17523 -0.00155 0.00000 -0.11701 -0.11682 2.05841 D19 -0.91786 -0.00068 0.00000 -0.17332 -0.17309 -1.09094 D20 -3.10363 0.00236 0.00000 0.05262 0.05307 -3.05056 D21 -0.97437 0.00114 0.00000 0.04516 0.04572 -0.92865 D22 1.07942 0.00067 0.00000 0.04035 0.04075 1.12017 D23 0.98359 0.00172 0.00000 0.01568 0.01532 0.99891 D24 3.11284 0.00050 0.00000 0.00822 0.00797 3.12082 D25 -1.11655 0.00003 0.00000 0.00341 0.00301 -1.11354 D26 -0.96496 0.00173 0.00000 0.01022 0.01146 -0.95351 D27 1.16429 0.00051 0.00000 0.00276 0.00411 1.16840 D28 -3.06510 0.00004 0.00000 -0.00205 -0.00085 -3.06596 D29 -0.18725 0.00287 0.00000 0.10455 0.10429 -0.08296 D30 2.92396 0.00198 0.00000 0.14849 0.14828 3.07225 D31 2.50878 0.00226 0.00000 0.13204 0.13118 2.63996 D32 -0.66320 0.00137 0.00000 0.17598 0.17518 -0.48802 D33 -2.11884 0.00022 0.00000 0.06105 0.06109 -2.05775 D34 0.99237 -0.00067 0.00000 0.10499 0.10509 1.09745 D35 -0.99784 -0.00178 0.00000 -0.01654 -0.01694 -1.01479 D36 -3.12297 -0.00057 0.00000 -0.01597 -0.01549 -3.13846 D37 1.11168 -0.00003 0.00000 -0.01071 -0.01101 1.10067 D38 3.08919 -0.00253 0.00000 -0.05843 -0.05878 3.03041 D39 0.96406 -0.00131 0.00000 -0.05786 -0.05732 0.90674 D40 -1.08447 -0.00077 0.00000 -0.05260 -0.05285 -1.13732 D41 0.94539 -0.00159 0.00000 -0.00064 -0.00235 0.94303 D42 -1.17974 -0.00038 0.00000 -0.00007 -0.00090 -1.18064 D43 3.05492 0.00016 0.00000 0.00519 0.00358 3.05849 D44 -1.12307 -0.00039 0.00000 -0.03284 -0.03228 -1.15535 D45 1.88271 -0.00145 0.00000 -0.09548 -0.09512 1.78759 D46 -2.94228 0.00093 0.00000 0.01433 0.01470 -2.92758 D47 0.06349 -0.00013 0.00000 -0.04832 -0.04813 0.01536 D48 0.54691 -0.00007 0.00000 0.00873 0.00885 0.55576 D49 -2.73050 -0.00113 0.00000 -0.05392 -0.05398 -2.78448 D50 -0.98999 -0.00086 0.00000 0.00515 0.00516 -0.98482 D51 -3.00912 -0.00031 0.00000 0.01534 0.01532 -2.99380 D52 1.17838 -0.00146 0.00000 -0.00525 -0.00519 1.17319 D53 -2.70289 0.00037 0.00000 -0.00354 -0.00357 -2.70646 D54 1.56116 0.00092 0.00000 0.00665 0.00658 1.56774 D55 -0.53452 -0.00023 0.00000 -0.01394 -0.01392 -0.54844 D56 0.77522 -0.00056 0.00000 -0.01125 -0.01118 0.76404 D57 -1.24392 0.00000 0.00000 -0.00106 -0.00103 -1.24494 D58 2.94358 -0.00115 0.00000 -0.02165 -0.02153 2.92205 D59 0.01323 -0.00018 0.00000 -0.00045 -0.00048 0.01275 D60 3.00119 -0.00100 0.00000 -0.05285 -0.05319 2.94800 D61 -2.99416 0.00081 0.00000 0.06182 0.06214 -2.93202 D62 -0.00621 -0.00001 0.00000 0.00942 0.00944 0.00323 D63 1.16643 -0.00097 0.00000 -0.01444 -0.01515 1.15129 D64 2.95984 -0.00087 0.00000 0.00368 0.00361 2.96345 D65 -0.56056 0.00028 0.00000 -0.00300 -0.00306 -0.56362 D66 -1.81961 -0.00007 0.00000 0.03805 0.03748 -1.78213 D67 -0.02621 0.00002 0.00000 0.05618 0.05624 0.03003 D68 2.73658 0.00117 0.00000 0.04950 0.04956 2.78615 D69 -1.25427 0.00291 0.00000 0.04539 0.04498 -1.20929 D70 0.90576 0.00237 0.00000 0.04041 0.04007 0.94583 D71 2.92724 0.00174 0.00000 0.02855 0.02825 2.95550 D72 0.52352 0.00001 0.00000 -0.00221 -0.00224 0.52128 D73 2.68356 -0.00053 0.00000 -0.00718 -0.00716 2.67640 D74 -1.57814 -0.00116 0.00000 -0.01905 -0.01897 -1.59712 D75 -2.98464 0.00105 0.00000 -0.00614 -0.00613 -2.99077 D76 -0.82461 0.00050 0.00000 -0.01111 -0.01104 -0.83565 D77 1.19688 -0.00012 0.00000 -0.02297 -0.02286 1.17402 D78 0.01074 0.00023 0.00000 0.01026 0.01012 0.02086 D79 -2.15299 0.00008 0.00000 0.01209 0.01198 -2.14101 D80 2.09406 0.00066 0.00000 0.02671 0.02657 2.12063 D81 2.17953 0.00020 0.00000 0.00530 0.00528 2.18481 D82 0.01581 0.00005 0.00000 0.00713 0.00713 0.02294 D83 -2.02033 0.00063 0.00000 0.02175 0.02173 -1.99860 D84 -2.06812 -0.00035 0.00000 -0.00832 -0.00835 -2.07646 D85 2.05135 -0.00050 0.00000 -0.00650 -0.00649 2.04485 D86 0.01521 0.00008 0.00000 0.00813 0.00810 0.02331 Item Value Threshold Converged? Maximum Force 0.014023 0.000450 NO RMS Force 0.002913 0.000300 NO Maximum Displacement 0.323864 0.001800 NO RMS Displacement 0.053668 0.001200 NO Predicted change in Energy=-6.942351D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.145606 -0.049443 -0.288676 2 6 0 -0.251528 0.680064 0.903016 3 1 0 0.179658 1.344629 1.653635 4 6 0 -0.208530 -0.725426 0.868598 5 1 0 0.234496 -1.397565 1.606929 6 6 0 -1.370321 -1.178350 0.054956 7 6 0 -1.426863 1.106400 0.100911 8 8 0 -1.769743 -2.263588 -0.340031 9 8 0 -1.879120 2.180957 -0.264559 10 6 0 1.348133 1.418691 -0.361828 11 6 0 0.914691 0.749056 -1.523704 12 6 0 0.958265 -0.647511 -1.542685 13 6 0 1.418537 -1.319673 -0.394110 14 1 0 1.143929 2.493960 -0.228993 15 1 0 0.379887 1.291787 -2.320087 16 1 0 0.460215 -1.200213 -2.355662 17 1 0 1.307855 -2.414308 -0.313385 18 6 0 2.438709 0.834946 0.487090 19 1 0 2.352633 1.208172 1.543794 20 1 0 3.420829 1.230566 0.097227 21 6 0 2.468149 -0.698914 0.481580 22 1 0 2.372262 -1.080773 1.534620 23 1 0 3.472779 -1.054110 0.112464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.353688 0.000000 3 H 3.335096 1.091328 0.000000 4 C 2.355526 1.406569 2.247688 0.000000 5 H 3.328008 2.246832 2.743140 1.092325 0.000000 6 C 1.411942 2.329079 3.365061 1.488930 2.243237 7 C 1.415749 1.485445 2.246912 2.330079 3.361256 8 O 2.246407 3.537687 4.560055 2.502821 2.925342 9 O 2.246392 2.502991 2.935554 3.538640 4.558032 10 C 3.790380 2.168943 2.330860 2.921367 3.612130 11 C 3.395337 2.693287 3.315186 3.026356 3.856359 12 C 3.400624 3.034388 3.845948 2.679882 3.317603 13 C 3.785197 2.910430 3.581422 2.143574 2.326409 14 H 4.158545 2.553225 2.407294 3.660368 4.397913 15 H 3.507654 3.340850 3.979114 3.818781 4.761848 16 H 3.519518 3.828969 4.757037 3.326935 3.973918 17 H 4.185641 3.672389 4.389943 2.559068 2.423524 18 C 4.732853 2.726601 2.593051 3.096479 3.331170 19 H 5.017340 2.733340 2.180024 3.279367 3.358624 20 H 5.724731 3.799809 3.597305 4.194420 4.397611 21 C 4.722483 3.078284 3.284353 2.704644 2.596869 22 H 4.979878 3.222381 3.271735 2.688930 2.162320 23 H 5.721584 4.183634 4.355893 3.772507 3.582997 6 7 8 9 10 6 C 0.000000 7 C 2.285912 0.000000 8 O 1.222004 3.415965 0.000000 9 O 3.412610 1.221792 4.446530 0.000000 10 C 3.782634 2.830593 4.825018 3.317480 0.000000 11 C 3.380583 2.872272 4.205151 3.382479 1.409339 12 C 2.873423 3.386215 3.391181 4.205305 2.411558 13 C 2.828315 3.771893 3.325512 4.811001 2.739459 14 H 4.459589 2.939920 5.579970 3.039418 1.102519 15 H 3.847809 3.026540 4.602414 3.181026 2.188237 16 H 3.026949 3.862161 3.188456 4.612755 3.409169 17 H 2.972523 4.477244 3.081402 5.592463 3.833516 18 C 4.329989 3.894286 5.291135 4.584797 1.500258 19 H 4.666102 4.046833 5.709282 4.703635 2.164424 20 H 5.362814 4.849283 6.272347 5.396627 2.131241 21 C 3.891750 4.309894 4.591621 5.267744 2.539689 22 H 4.025650 4.612223 4.697827 5.652448 3.300405 23 H 4.845035 5.354851 5.399225 6.265032 3.294513 11 12 13 14 15 11 C 0.000000 12 C 1.397376 0.000000 13 C 2.410287 1.408146 0.000000 14 H 2.184837 3.410146 3.827070 0.000000 15 H 1.102179 2.167891 3.407037 2.530149 0.000000 16 H 2.167569 1.102028 2.186399 4.317071 2.493548 17 H 3.409739 2.180587 1.103174 4.911729 4.315451 18 C 2.524539 2.917084 2.541583 2.222961 3.511081 19 H 3.418772 3.861887 3.319338 2.501397 4.339158 20 H 3.023242 3.504384 3.279375 2.624282 3.885162 21 C 2.920789 2.525874 1.501286 3.528869 4.021575 22 H 3.850472 3.414222 2.164870 4.171072 4.945438 23 H 3.531610 3.037700 2.132382 4.257809 4.581105 16 17 18 19 20 16 H 0.000000 17 H 2.522581 0.000000 18 C 4.017157 3.532313 0.000000 19 H 4.958561 4.202741 1.123980 0.000000 20 H 4.548690 4.233009 1.128303 1.798360 0.000000 21 C 3.511843 2.218294 1.534152 2.186006 2.185913 22 H 4.336414 2.515234 2.184425 2.289048 2.916826 23 H 3.897247 2.591984 2.185904 2.901957 2.285317 21 22 23 21 C 0.000000 22 H 1.124235 0.000000 23 H 1.127693 1.798437 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 2.222483 0.012236 0.080768 2 6 0 0.260997 0.698631 -1.024348 3 1 0 -0.220098 1.360475 -1.746502 4 6 0 0.263842 -0.707878 -1.011780 5 1 0 -0.186334 -1.382455 -1.743533 6 6 0 1.470395 -1.135633 -0.251407 7 6 0 1.452825 1.150189 -0.261335 8 8 0 1.919117 -2.213406 0.109632 9 8 0 1.884870 2.232990 0.104256 10 6 0 -1.310368 1.365646 0.313642 11 6 0 -0.810726 0.692450 1.446516 12 6 0 -0.809345 -0.704924 1.443832 13 6 0 -1.292837 -1.373735 0.302866 14 1 0 -1.145630 2.448866 0.190986 15 1 0 -0.262520 1.239762 2.230554 16 1 0 -0.262561 -1.253784 2.227569 17 1 0 -1.150853 -2.462853 0.199638 18 6 0 -2.414403 0.760237 -0.502053 19 1 0 -2.381690 1.152341 -1.554914 20 1 0 -3.392491 1.117907 -0.067905 21 6 0 -2.395094 -0.773676 -0.521038 22 1 0 -2.328564 -1.135915 -1.583234 23 1 0 -3.372738 -1.166746 -0.119292 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2533709 0.8630039 0.6516864 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.5332232525 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\endo\JOH_endo_OST2_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999752 -0.009188 -0.010009 0.017623 Ang= -2.55 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.482982222331E-01 A.U. after 15 cycles NFock= 14 Conv=0.70D-08 -V/T= 0.9990 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 0.004798954 0.001176441 -0.006183730 2 6 0.004252480 0.001251118 -0.002040632 3 1 -0.002600868 -0.001398254 0.004045136 4 6 0.000937345 -0.001642240 -0.000275573 5 1 -0.002074293 0.001237351 0.003677183 6 6 -0.005127333 0.001044208 0.002654374 7 6 -0.006369636 -0.002783659 0.002109439 8 8 -0.000221882 0.004509690 0.001357802 9 8 0.000066012 -0.004272694 0.001556005 10 6 -0.000790848 -0.015134944 -0.010593848 11 6 0.006371492 0.006636708 0.016076694 12 6 0.005250400 -0.004848889 0.014698322 13 6 0.001388669 0.013543045 -0.009359327 14 1 0.001265614 -0.000906506 -0.001766969 15 1 0.002165105 0.000533743 0.001001098 16 1 0.002241252 -0.000451929 0.000710957 17 1 -0.000136928 0.001370485 -0.000702009 18 6 -0.003474164 -0.003824298 -0.006816922 19 1 -0.000663718 -0.000510804 -0.001571110 20 1 -0.001807291 -0.001675110 -0.000145941 21 6 -0.003385882 0.004158436 -0.006479062 22 1 -0.000465188 0.000312350 -0.001696149 23 1 -0.001619293 0.001675750 -0.000255737 ------------------------------------------------------------------- Cartesian Forces: Max 0.016076694 RMS 0.004921469 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021416932 RMS 0.003054879 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 --- -0.10928 0.00297 0.00476 0.00550 0.00922 Eigenvalues --- 0.01174 0.01289 0.01488 0.01660 0.02157 Eigenvalues --- 0.02332 0.02648 0.03189 0.03346 0.03429 Eigenvalues --- 0.04246 0.04658 0.04808 0.05234 0.06378 Eigenvalues --- 0.06952 0.07314 0.07482 0.07834 0.08468 Eigenvalues --- 0.08600 0.09163 0.10056 0.10560 0.11055 Eigenvalues --- 0.11174 0.12767 0.13700 0.14682 0.15639 Eigenvalues --- 0.15738 0.20043 0.20168 0.21847 0.24999 Eigenvalues --- 0.25774 0.25813 0.26966 0.28580 0.29129 Eigenvalues --- 0.29358 0.30967 0.35362 0.35509 0.35707 Eigenvalues --- 0.35779 0.35795 0.35804 0.36024 0.36046 Eigenvalues --- 0.36976 0.37107 0.40553 0.52728 0.57894 Eigenvalues --- 0.72341 1.10354 1.209681000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R6 R9 R4 D49 D6 1 0.58047 0.55605 -0.17356 -0.13647 0.13149 R12 D68 D14 R17 D8 1 -0.13096 0.13091 -0.13024 -0.12830 -0.12703 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07418 -0.01238 0.00765 -0.10928 2 R2 0.07460 -0.00897 0.00167 0.00297 3 R3 -0.00014 -0.00516 0.00243 0.00476 4 R4 -0.00347 -0.17356 -0.00161 0.00550 5 R5 -0.00077 -0.02691 0.00003 0.00922 6 R6 -0.47150 0.58047 0.00067 0.01174 7 R7 -0.00015 -0.00447 0.00007 0.01289 8 R8 -0.00098 -0.02715 -0.00018 0.01488 9 R9 -0.40481 0.55605 -0.00002 0.01660 10 R10 -0.00046 -0.01641 -0.00129 0.02157 11 R11 -0.00046 -0.01628 -0.00024 0.02332 12 R12 -0.00164 -0.13096 -0.00046 0.02648 13 R13 -0.00032 0.00473 0.00027 0.03189 14 R14 -0.00060 -0.02299 0.00000 0.03346 15 R15 -0.10193 0.08857 -0.00037 0.03429 16 R16 -0.00044 0.00616 -0.00096 0.04246 17 R17 0.00214 -0.12830 0.00089 0.04658 18 R18 -0.00044 0.00606 -0.00018 0.04808 19 R19 -0.00033 0.00046 -0.00237 0.05234 20 R20 0.00497 -0.02335 0.00781 0.06378 21 R21 -0.00057 0.00497 -0.00165 0.06952 22 R22 -0.00067 0.00728 -0.00149 0.07314 23 R23 -0.10842 0.01134 -0.00138 0.07482 24 R24 -0.00057 0.00515 0.00129 0.07834 25 R25 -0.00066 0.00705 -0.00026 0.08468 26 A1 0.08276 -0.03643 -0.00211 0.08600 27 A2 0.07379 0.02254 0.00175 0.09163 28 A3 -0.15925 0.00686 0.00469 0.10056 29 A4 0.02384 -0.06580 0.00321 0.10560 30 A5 0.04824 0.01884 -0.00504 0.11055 31 A6 0.01042 -0.00735 -0.00316 0.11174 32 A7 0.03752 -0.04299 0.00305 0.12767 33 A8 0.07957 0.02468 0.00056 0.13700 34 A9 0.04652 0.02401 -0.00056 0.14682 35 A10 0.06849 -0.03200 -0.00035 0.15639 36 A11 -0.16847 0.00728 -0.00139 0.15738 37 A12 -0.01257 -0.05180 -0.00027 0.20043 38 A13 0.01725 -0.03745 -0.00367 0.20168 39 A14 -0.06643 -0.00333 0.00115 0.21847 40 A15 0.06458 -0.00818 0.00040 0.24999 41 A16 0.00327 0.01173 -0.00191 0.25774 42 A17 -0.06659 -0.00085 -0.00219 0.25813 43 A18 0.06439 -0.01177 -0.00150 0.26966 44 A19 0.00298 0.01272 0.00129 0.28580 45 A20 0.00451 -0.03874 -0.00193 0.29129 46 A21 0.01449 -0.02669 0.00000 0.29358 47 A22 0.00227 -0.04503 0.00323 0.30967 48 A23 0.02622 0.01169 0.00152 0.35362 49 A24 -0.06481 0.03143 -0.00005 0.35509 50 A25 0.03110 -0.00638 0.00074 0.35707 51 A26 0.02628 0.01308 0.00007 0.35779 52 A27 -0.00480 0.00841 0.00172 0.35795 53 A28 -0.02285 -0.02656 0.00023 0.35804 54 A29 0.03008 0.01281 0.00007 0.36024 55 A30 -0.02400 -0.02677 0.00250 0.36046 56 A31 -0.00755 0.00776 0.00304 0.36976 57 A32 -0.02538 -0.02461 0.00014 0.37107 58 A33 0.07092 -0.05794 0.01445 0.40553 59 A34 -0.02182 -0.03429 -0.03064 0.52728 60 A35 0.02952 0.01485 -0.00112 0.57894 61 A36 -0.07324 0.02913 -0.00199 0.72341 62 A37 0.03435 -0.00048 0.00008 1.10354 63 A38 0.00045 0.01237 -0.00641 1.20968 64 A39 -0.00202 -0.01049 0.000001000.00000 65 A40 0.02333 0.00702 0.000001000.00000 66 A41 0.00019 -0.00150 0.000001000.00000 67 A42 -0.01922 0.00475 0.000001000.00000 68 A43 -0.00391 -0.01337 0.000001000.00000 69 A44 0.02940 0.00571 0.000001000.00000 70 A45 -0.00332 0.01076 0.000001000.00000 71 A46 -0.00193 -0.00803 0.000001000.00000 72 A47 -0.01995 0.00579 0.000001000.00000 73 A48 -0.00680 -0.01349 0.000001000.00000 74 A49 0.00107 -0.00182 0.000001000.00000 75 D1 -0.25330 -0.01385 0.000001000.00000 76 D2 -0.14347 0.00313 0.000001000.00000 77 D3 0.25292 0.01609 0.000001000.00000 78 D4 0.14666 0.00313 0.000001000.00000 79 D5 0.00619 0.00100 0.000001000.00000 80 D6 -0.13954 0.13149 0.000001000.00000 81 D7 -0.06970 0.08588 0.000001000.00000 82 D8 0.14428 -0.12703 0.000001000.00000 83 D9 -0.00145 0.00346 0.000001000.00000 84 D10 0.06839 -0.04215 0.000001000.00000 85 D11 0.07692 -0.08335 0.000001000.00000 86 D12 -0.06881 0.04715 0.000001000.00000 87 D13 0.00103 0.00154 0.000001000.00000 88 D14 -0.09245 -0.13024 0.000001000.00000 89 D15 0.04210 -0.11400 0.000001000.00000 90 D16 -0.15793 -0.00916 0.000001000.00000 91 D17 -0.02338 0.00708 0.000001000.00000 92 D18 -0.11610 -0.02880 0.000001000.00000 93 D19 0.01845 -0.01255 0.000001000.00000 94 D20 0.05202 0.00550 0.000001000.00000 95 D21 0.08252 0.00457 0.000001000.00000 96 D22 0.11677 -0.01402 0.000001000.00000 97 D23 -0.03505 0.00414 0.000001000.00000 98 D24 -0.00456 0.00321 0.000001000.00000 99 D25 0.02969 -0.01538 0.000001000.00000 100 D26 -0.10668 0.00356 0.000001000.00000 101 D27 -0.07618 0.00263 0.000001000.00000 102 D28 -0.04193 -0.01596 0.000001000.00000 103 D29 0.15959 0.00334 0.000001000.00000 104 D30 0.02164 -0.01771 0.000001000.00000 105 D31 0.09954 0.12679 0.000001000.00000 106 D32 -0.03841 0.10575 0.000001000.00000 107 D33 0.06147 0.04595 0.000001000.00000 108 D34 -0.07648 0.02491 0.000001000.00000 109 D35 0.04286 -0.00818 0.000001000.00000 110 D36 0.00330 -0.00498 0.000001000.00000 111 D37 -0.03876 0.01228 0.000001000.00000 112 D38 -0.04827 -0.01083 0.000001000.00000 113 D39 -0.08783 -0.00763 0.000001000.00000 114 D40 -0.12988 0.00963 0.000001000.00000 115 D41 0.12511 -0.00877 0.000001000.00000 116 D42 0.08556 -0.00556 0.000001000.00000 117 D43 0.04350 0.01169 0.000001000.00000 118 D44 0.02543 -0.03389 0.000001000.00000 119 D45 0.01512 -0.06581 0.000001000.00000 120 D46 -0.00004 0.01898 0.000001000.00000 121 D47 -0.01035 -0.01295 0.000001000.00000 122 D48 0.01941 -0.10454 0.000001000.00000 123 D49 0.00910 -0.13647 0.000001000.00000 124 D50 -0.01189 0.01010 0.000001000.00000 125 D51 -0.01123 0.01127 0.000001000.00000 126 D52 -0.01968 0.03107 0.000001000.00000 127 D53 -0.00793 0.07746 0.000001000.00000 128 D54 -0.00727 0.07863 0.000001000.00000 129 D55 -0.01571 0.09843 0.000001000.00000 130 D56 0.01077 -0.04448 0.000001000.00000 131 D57 0.01144 -0.04331 0.000001000.00000 132 D58 0.00299 -0.02351 0.000001000.00000 133 D59 0.00213 0.00716 0.000001000.00000 134 D60 -0.00666 -0.02525 0.000001000.00000 135 D61 0.01030 0.03475 0.000001000.00000 136 D62 0.00151 0.00234 0.000001000.00000 137 D63 -0.07466 0.04417 0.000001000.00000 138 D64 0.00061 -0.03587 0.000001000.00000 139 D65 -0.01987 0.09400 0.000001000.00000 140 D66 -0.06383 0.08108 0.000001000.00000 141 D67 0.01144 0.00105 0.000001000.00000 142 D68 -0.00905 0.13091 0.000001000.00000 143 D69 0.07231 -0.04955 0.000001000.00000 144 D70 0.06505 -0.02945 0.000001000.00000 145 D71 0.06351 -0.03046 0.000001000.00000 146 D72 0.01698 -0.09433 0.000001000.00000 147 D73 0.00972 -0.07423 0.000001000.00000 148 D74 0.00817 -0.07523 0.000001000.00000 149 D75 -0.00250 0.03340 0.000001000.00000 150 D76 -0.00976 0.05350 0.000001000.00000 151 D77 -0.01130 0.05250 0.000001000.00000 152 D78 -0.00206 -0.00067 0.000001000.00000 153 D79 -0.00364 -0.02333 0.000001000.00000 154 D80 0.01018 -0.01679 0.000001000.00000 155 D81 0.00070 0.02430 0.000001000.00000 156 D82 -0.00087 0.00164 0.000001000.00000 157 D83 0.01295 0.00818 0.000001000.00000 158 D84 -0.01216 0.01758 0.000001000.00000 159 D85 -0.01373 -0.00508 0.000001000.00000 160 D86 0.00009 0.00147 0.000001000.00000 RFO step: Lambda0=5.323125280D-04 Lambda=-5.64591732D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02845880 RMS(Int)= 0.00110654 Iteration 2 RMS(Cart)= 0.00140915 RMS(Int)= 0.00034936 Iteration 3 RMS(Cart)= 0.00000270 RMS(Int)= 0.00034935 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00034935 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66818 -0.00340 0.00000 -0.00824 -0.00822 2.65996 R2 2.67538 -0.00457 0.00000 -0.01171 -0.01181 2.66357 R3 2.06231 0.00090 0.00000 0.00527 0.00527 2.06758 R4 2.65803 -0.00431 0.00000 0.02840 0.02834 2.68637 R5 2.80708 0.00188 0.00000 0.01428 0.01420 2.82129 R6 4.09871 0.00359 0.00000 -0.04411 -0.04418 4.05453 R7 2.06420 0.00088 0.00000 0.00502 0.00502 2.06922 R8 2.81367 0.00155 0.00000 0.01257 0.01267 2.82634 R9 4.05077 0.00373 0.00000 -0.03862 -0.03862 4.01215 R10 2.30925 -0.00437 0.00000 -0.00180 -0.00180 2.30745 R11 2.30885 -0.00425 0.00000 -0.00165 -0.00165 2.30720 R12 2.66327 -0.02142 0.00000 -0.03199 -0.03201 2.63125 R13 2.08346 -0.00133 0.00000 -0.00085 -0.00085 2.08261 R14 2.83508 -0.01063 0.00000 -0.02927 -0.02917 2.80590 R15 2.64066 -0.00275 0.00000 -0.01370 -0.01384 2.62682 R16 2.08282 -0.00151 0.00000 -0.00224 -0.00224 2.08058 R17 2.66101 -0.01887 0.00000 -0.02174 -0.02185 2.63917 R18 2.08253 -0.00131 0.00000 -0.00156 -0.00156 2.08097 R19 2.08470 -0.00140 0.00000 -0.00065 -0.00065 2.08405 R20 2.83702 -0.01052 0.00000 -0.02791 -0.02781 2.80921 R21 2.12401 -0.00160 0.00000 -0.00305 -0.00305 2.12097 R22 2.13218 -0.00211 0.00000 -0.00544 -0.00544 2.12674 R23 2.89913 -0.01013 0.00000 -0.04688 -0.04663 2.85249 R24 2.12450 -0.00166 0.00000 -0.00329 -0.00329 2.12121 R25 2.13103 -0.00189 0.00000 -0.00454 -0.00454 2.12650 A1 1.88286 -0.00137 0.00000 0.00596 0.00348 1.88634 A2 2.23095 -0.00071 0.00000 -0.01641 -0.01627 2.21468 A3 2.10510 0.00087 0.00000 0.00934 0.00908 2.11418 A4 1.47296 0.00257 0.00000 0.04057 0.04049 1.51345 A5 1.87315 -0.00104 0.00000 -0.00832 -0.00908 1.86407 A6 1.87913 -0.00170 0.00000 -0.01124 -0.01125 1.86788 A7 1.74257 0.00135 0.00000 0.00700 0.00719 1.74976 A8 2.22776 -0.00070 0.00000 -0.01531 -0.01505 2.21271 A9 1.86866 -0.00093 0.00000 -0.00765 -0.00830 1.86036 A10 1.89086 -0.00233 0.00000 -0.00937 -0.00947 1.88139 A11 2.09284 0.00091 0.00000 0.01298 0.01303 2.10587 A12 1.49044 0.00252 0.00000 0.02915 0.02904 1.51948 A13 1.75793 0.00150 0.00000 0.00171 0.00199 1.75992 A14 1.89466 0.00175 0.00000 0.01391 0.01240 1.90705 A15 2.03971 -0.00271 0.00000 -0.01300 -0.01227 2.02744 A16 2.34875 0.00097 0.00000 -0.00104 -0.00031 2.34844 A17 1.89227 0.00201 0.00000 0.01550 0.01374 1.90601 A18 2.03510 -0.00245 0.00000 -0.01066 -0.00980 2.02529 A19 2.35580 0.00045 0.00000 -0.00489 -0.00402 2.35177 A20 1.66306 0.00090 0.00000 0.01168 0.01194 1.67500 A21 1.69639 -0.00065 0.00000 0.00252 0.00259 1.69898 A22 1.64451 0.00173 0.00000 0.03417 0.03401 1.67852 A23 2.10106 0.00004 0.00000 -0.00717 -0.00753 2.09353 A24 2.10039 -0.00137 0.00000 -0.00623 -0.00691 2.09347 A25 2.03302 0.00066 0.00000 -0.00255 -0.00287 2.03016 A26 2.06744 0.00096 0.00000 -0.00974 -0.00969 2.05774 A27 2.10708 -0.00167 0.00000 -0.00833 -0.00836 2.09872 A28 2.09145 0.00090 0.00000 0.01637 0.01631 2.10776 A29 2.06710 0.00089 0.00000 -0.00627 -0.00629 2.06080 A30 2.09113 0.00082 0.00000 0.01517 0.01518 2.10631 A31 2.10604 -0.00150 0.00000 -0.00777 -0.00778 2.09826 A32 1.67101 0.00063 0.00000 0.00115 0.00128 1.67229 A33 1.72725 -0.00134 0.00000 0.00349 0.00350 1.73075 A34 1.64331 0.00217 0.00000 0.02857 0.02846 1.67177 A35 2.09501 0.00041 0.00000 -0.00583 -0.00600 2.08901 A36 2.10241 -0.00184 0.00000 -0.00404 -0.00433 2.09808 A37 2.02389 0.00086 0.00000 -0.00232 -0.00247 2.02142 A38 1.92528 -0.00050 0.00000 -0.00445 -0.00442 1.92087 A39 1.87633 0.00001 0.00000 0.00403 0.00404 1.88036 A40 1.98334 0.00050 0.00000 -0.00092 -0.00098 1.98236 A41 1.84947 0.00059 0.00000 0.00605 0.00604 1.85551 A42 1.91436 0.00040 0.00000 -0.00081 -0.00081 1.91354 A43 1.90988 -0.00101 0.00000 -0.00332 -0.00328 1.90660 A44 1.98459 -0.00011 0.00000 -0.00197 -0.00203 1.98256 A45 1.92440 -0.00044 0.00000 -0.00411 -0.00412 1.92028 A46 1.87726 0.00036 0.00000 0.00483 0.00486 1.88212 A47 1.91197 0.00072 0.00000 0.00039 0.00040 1.91237 A48 1.91048 -0.00095 0.00000 -0.00348 -0.00346 1.90701 A49 1.85000 0.00045 0.00000 0.00489 0.00488 1.85488 D1 0.14648 -0.00232 0.00000 -0.10589 -0.10602 0.04046 D2 -3.00598 -0.00127 0.00000 -0.11578 -0.11596 -3.12194 D3 -0.15327 0.00250 0.00000 0.11267 0.11291 -0.04036 D4 2.99447 0.00150 0.00000 0.12017 0.12042 3.11488 D5 0.04097 -0.00036 0.00000 -0.00739 -0.00734 0.03364 D6 2.72136 -0.00178 0.00000 -0.02630 -0.02610 2.69526 D7 -1.67922 -0.00149 0.00000 -0.03180 -0.03148 -1.71071 D8 -2.69151 0.00175 0.00000 0.03029 0.03003 -2.66148 D9 -0.01112 0.00032 0.00000 0.01138 0.01126 0.00014 D10 1.87148 0.00061 0.00000 0.00588 0.00588 1.87736 D11 1.72953 0.00137 0.00000 0.03065 0.03038 1.75991 D12 -1.87327 -0.00005 0.00000 0.01174 0.01161 -1.86166 D13 0.00933 0.00024 0.00000 0.00624 0.00623 0.01556 D14 -2.66652 0.00068 0.00000 -0.03550 -0.03517 -2.70169 D15 0.46731 0.00193 0.00000 -0.04499 -0.04467 0.42264 D16 0.10133 -0.00164 0.00000 -0.07675 -0.07670 0.02463 D17 -3.04802 -0.00039 0.00000 -0.08623 -0.08620 -3.13423 D18 2.05841 -0.00327 0.00000 -0.08880 -0.08894 1.96947 D19 -1.09094 -0.00203 0.00000 -0.09828 -0.09844 -1.18939 D20 -3.05056 -0.00072 0.00000 -0.00018 -0.00005 -3.05062 D21 -0.92865 -0.00061 0.00000 -0.00466 -0.00478 -0.93343 D22 1.12017 0.00028 0.00000 -0.00072 -0.00076 1.11941 D23 0.99891 -0.00060 0.00000 0.00528 0.00521 1.00411 D24 3.12082 -0.00049 0.00000 0.00080 0.00049 3.12130 D25 -1.11354 0.00040 0.00000 0.00474 0.00450 -1.10905 D26 -0.95351 0.00052 0.00000 0.01504 0.01575 -0.93776 D27 1.16840 0.00062 0.00000 0.01056 0.01103 1.17943 D28 -3.06596 0.00151 0.00000 0.01450 0.01504 -3.05092 D29 -0.08296 0.00119 0.00000 0.05822 0.05805 -0.02491 D30 3.07225 -0.00008 0.00000 0.07068 0.07065 -3.14029 D31 2.63996 -0.00056 0.00000 0.03271 0.03230 2.67226 D32 -0.48802 -0.00183 0.00000 0.04517 0.04490 -0.44312 D33 -2.05775 0.00344 0.00000 0.07039 0.07039 -1.98736 D34 1.09745 0.00217 0.00000 0.08284 0.08300 1.18045 D35 -1.01479 0.00083 0.00000 -0.01327 -0.01315 -1.02793 D36 -3.13846 0.00053 0.00000 -0.00827 -0.00801 3.13671 D37 1.10067 -0.00060 0.00000 -0.01259 -0.01248 1.08819 D38 3.03041 0.00104 0.00000 -0.00593 -0.00602 3.02440 D39 0.90674 0.00075 0.00000 -0.00093 -0.00088 0.90586 D40 -1.13732 -0.00038 0.00000 -0.00524 -0.00535 -1.14267 D41 0.94303 -0.00034 0.00000 -0.02418 -0.02464 0.91840 D42 -1.18064 -0.00064 0.00000 -0.01918 -0.01950 -1.20014 D43 3.05849 -0.00177 0.00000 -0.02350 -0.02397 3.03452 D44 -1.15535 -0.00139 0.00000 -0.00489 -0.00480 -1.16016 D45 1.78759 -0.00024 0.00000 -0.01271 -0.01255 1.77504 D46 -2.92758 -0.00119 0.00000 -0.01354 -0.01352 -2.94110 D47 0.01536 -0.00004 0.00000 -0.02136 -0.02127 -0.00590 D48 0.55576 0.00095 0.00000 0.04112 0.04096 0.59672 D49 -2.78448 0.00209 0.00000 0.03330 0.03322 -2.75127 D50 -0.98482 0.00066 0.00000 -0.00705 -0.00707 -0.99190 D51 -2.99380 0.00022 0.00000 -0.01415 -0.01418 -3.00798 D52 1.17319 0.00118 0.00000 -0.01222 -0.01225 1.16095 D53 -2.70646 -0.00121 0.00000 -0.04032 -0.04031 -2.74677 D54 1.56774 -0.00166 0.00000 -0.04742 -0.04742 1.52033 D55 -0.54844 -0.00070 0.00000 -0.04549 -0.04549 -0.59393 D56 0.76404 0.00094 0.00000 0.01312 0.01310 0.77714 D57 -1.24494 0.00049 0.00000 0.00602 0.00600 -1.23894 D58 2.92205 0.00145 0.00000 0.00796 0.00793 2.92998 D59 0.01275 -0.00005 0.00000 -0.01024 -0.01026 0.00249 D60 2.94800 0.00089 0.00000 -0.00511 -0.00511 2.94289 D61 -2.93202 -0.00089 0.00000 0.00037 0.00043 -2.93159 D62 0.00323 0.00005 0.00000 0.00549 0.00558 0.00881 D63 1.15129 0.00178 0.00000 0.01692 0.01685 1.16814 D64 2.96345 0.00069 0.00000 0.02032 0.02029 2.98374 D65 -0.56362 -0.00081 0.00000 -0.01659 -0.01652 -0.58014 D66 -1.78213 0.00054 0.00000 0.00894 0.00892 -1.77322 D67 0.03003 -0.00055 0.00000 0.01234 0.01235 0.04238 D68 2.78615 -0.00205 0.00000 -0.02457 -0.02446 2.76169 D69 -1.20929 -0.00127 0.00000 -0.00445 -0.00446 -1.21374 D70 0.94583 -0.00075 0.00000 -0.00855 -0.00856 0.93727 D71 2.95550 -0.00025 0.00000 -0.00221 -0.00221 2.95329 D72 0.52128 0.00048 0.00000 0.01357 0.01355 0.53483 D73 2.67640 0.00100 0.00000 0.00947 0.00945 2.68584 D74 -1.59712 0.00150 0.00000 0.01581 0.01579 -1.58133 D75 -2.99077 -0.00103 0.00000 -0.02263 -0.02262 -3.01339 D76 -0.83565 -0.00051 0.00000 -0.02674 -0.02673 -0.86238 D77 1.17402 -0.00001 0.00000 -0.02040 -0.02038 1.15364 D78 0.02086 -0.00012 0.00000 0.01536 0.01533 0.03619 D79 -2.14101 -0.00001 0.00000 0.02187 0.02186 -2.11915 D80 2.12063 -0.00041 0.00000 0.01774 0.01772 2.13835 D81 2.18481 -0.00010 0.00000 0.00824 0.00822 2.19303 D82 0.02294 0.00001 0.00000 0.01475 0.01475 0.03769 D83 -1.99860 -0.00039 0.00000 0.01062 0.01061 -1.98799 D84 -2.07646 0.00026 0.00000 0.01318 0.01316 -2.06330 D85 2.04485 0.00037 0.00000 0.01968 0.01969 2.06454 D86 0.02331 -0.00003 0.00000 0.01556 0.01555 0.03886 Item Value Threshold Converged? Maximum Force 0.021417 0.000450 NO RMS Force 0.003055 0.000300 NO Maximum Displacement 0.193893 0.001800 NO RMS Displacement 0.028435 0.001200 NO Predicted change in Energy=-2.979884D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.094934 -0.042331 -0.391280 2 6 0 -0.252644 0.686661 0.902818 3 1 0 0.155056 1.335443 1.683813 4 6 0 -0.210779 -0.733795 0.865443 5 1 0 0.210566 -1.397545 1.627606 6 6 0 -1.368934 -1.173271 0.027309 7 6 0 -1.432811 1.105201 0.089819 8 8 0 -1.805496 -2.256040 -0.330442 9 8 0 -1.928236 2.178065 -0.217031 10 6 0 1.341896 1.395083 -0.345793 11 6 0 0.920437 0.744098 -1.502237 12 6 0 0.960274 -0.645296 -1.517796 13 6 0 1.416984 -1.302609 -0.373326 14 1 0 1.150617 2.473166 -0.220483 15 1 0 0.391249 1.301209 -2.290765 16 1 0 0.469818 -1.212522 -2.324241 17 1 0 1.320611 -2.398617 -0.297743 18 6 0 2.446150 0.823683 0.465884 19 1 0 2.386214 1.204778 1.519869 20 1 0 3.416069 1.209288 0.044994 21 6 0 2.472030 -0.685553 0.472847 22 1 0 2.385224 -1.058236 1.528103 23 1 0 3.469956 -1.041504 0.093732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.366464 0.000000 3 H 3.356594 1.094116 0.000000 4 C 2.368019 1.421565 2.255063 0.000000 5 H 3.350796 2.254728 2.734129 1.094983 0.000000 6 C 1.407592 2.339223 3.370488 1.495637 2.259661 7 C 1.409501 1.492962 2.261669 2.340269 3.365890 8 O 2.233379 3.548488 4.560672 2.508085 2.938617 9 O 2.233452 2.507181 2.943353 3.549696 4.556550 10 C 3.725591 2.145565 2.351903 2.900003 3.601803 11 C 3.308346 2.676510 3.329626 3.011598 3.858299 12 C 3.311631 3.017391 3.849935 2.656882 3.319863 13 C 3.731244 2.893682 3.575416 2.123137 2.338416 14 H 4.109805 2.534275 2.431440 3.649279 4.391075 15 H 3.405033 3.315304 3.981737 3.803331 4.761256 16 H 3.418133 3.813496 4.759800 3.296433 3.964661 17 H 4.150515 3.665436 4.385007 2.543578 2.437481 18 C 4.701718 2.737367 2.644686 3.105586 3.358764 19 H 5.028763 2.759125 2.240986 3.306163 3.393691 20 H 5.668160 3.803742 3.651828 4.195562 4.424420 21 C 4.692293 3.080860 3.304427 2.711812 2.637162 22 H 4.978745 3.223972 3.275301 2.698817 2.203218 23 H 5.674644 4.183172 4.377990 3.773332 3.619829 6 7 8 9 10 6 C 0.000000 7 C 2.280224 0.000000 8 O 1.221049 3.407852 0.000000 9 O 3.406460 1.220918 4.437253 0.000000 10 C 3.752899 2.823613 4.820479 3.365027 0.000000 11 C 3.355150 2.864056 4.219555 3.438453 1.392398 12 C 2.844524 3.372762 3.413765 4.243448 2.383773 13 C 2.817548 3.759439 3.360840 4.830115 2.698877 14 H 4.439149 2.939680 5.578180 3.092966 1.102068 15 H 3.820309 3.005461 4.617638 3.232532 2.166901 16 H 2.985354 3.849613 3.200191 4.656938 3.387386 17 H 2.973346 4.473061 3.129528 5.613158 3.794064 18 C 4.328400 3.907303 5.309928 4.629901 1.484821 19 H 4.688709 4.079205 5.742068 4.751694 2.146511 20 H 5.345386 4.850204 6.278072 5.437718 2.118826 21 C 3.897356 4.312922 4.626979 5.295148 2.505279 22 H 4.044665 4.618063 4.738255 5.667899 3.258649 23 H 4.841140 5.352148 5.430048 6.293066 3.264779 11 12 13 14 15 11 C 0.000000 12 C 1.390052 0.000000 13 C 2.389561 1.396586 0.000000 14 H 2.164614 3.382907 3.788244 0.000000 15 H 1.100995 2.170289 3.392428 2.497237 0.000000 16 H 2.169587 1.101202 2.170554 4.298090 2.515181 17 H 3.389336 2.166219 1.102830 4.875361 4.304017 18 C 2.491512 2.881096 2.506906 2.206876 3.471277 19 H 3.390259 3.831904 3.287945 2.482808 4.302339 20 H 2.972962 3.451481 3.237431 2.607707 3.822794 21 C 2.890035 2.499938 1.486570 3.493472 3.989289 22 H 3.817979 3.387994 2.147706 4.129481 4.911891 23 H 3.497933 3.008738 2.121560 4.222674 4.544510 16 17 18 19 20 16 H 0.000000 17 H 2.497472 0.000000 18 C 3.979550 3.497597 0.000000 19 H 4.928802 4.174168 1.122368 0.000000 20 H 4.489859 4.186334 1.125425 1.798855 0.000000 21 C 3.479979 2.203216 1.509475 2.162631 2.159790 22 H 4.305013 2.502745 2.161861 2.263030 2.898952 23 H 3.857028 2.571904 2.160000 2.873003 2.251965 21 22 23 21 C 0.000000 22 H 1.122494 0.000000 23 H 1.125293 1.798428 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 2.174120 0.002512 0.172283 2 6 0 0.258348 0.710532 -1.022991 3 1 0 -0.200076 1.365647 -1.769824 4 6 0 0.255306 -0.711021 -1.017901 5 1 0 -0.181613 -1.368411 -1.776801 6 6 0 1.460244 -1.137885 -0.241473 7 6 0 1.461740 1.142314 -0.252050 8 8 0 1.940248 -2.216277 0.070981 9 8 0 1.941953 2.220958 0.058695 10 6 0 -1.297786 1.346723 0.310109 11 6 0 -0.809073 0.681214 1.431283 12 6 0 -0.811860 -0.708743 1.415239 13 6 0 -1.301057 -1.351939 0.276188 14 1 0 -1.140439 2.432180 0.202517 15 1 0 -0.260506 1.234360 2.209289 16 1 0 -0.271801 -1.280687 2.185864 17 1 0 -1.179483 -2.442917 0.170249 18 6 0 -2.421311 0.764208 -0.466462 19 1 0 -2.417704 1.170732 -1.512615 20 1 0 -3.381555 1.113628 0.005150 21 6 0 -2.408016 -0.744624 -0.508478 22 1 0 -2.357927 -1.090644 -1.575133 23 1 0 -3.378683 -1.136100 -0.095155 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2695447 0.8626747 0.6518067 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.4164056997 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\endo\JOH_endo_OST2_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.002220 -0.000538 0.002718 Ang= -0.41 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.504831019493E-01 A.U. after 15 cycles NFock= 14 Conv=0.40D-08 -V/T= 0.9989 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 0.003182594 0.000503703 -0.001189032 2 6 0.002618694 -0.006217088 -0.005854124 3 1 -0.003654768 -0.002226481 0.001593697 4 6 0.000203644 0.005693899 -0.004653886 5 1 -0.003701465 0.002044129 0.001628712 6 6 0.000615991 0.000511977 0.005970710 7 6 0.000954835 -0.001462944 0.004974275 8 8 0.000796069 0.000729605 -0.000009875 9 8 0.000656330 -0.000462627 0.000232904 10 6 -0.004080337 0.005131309 0.003252000 11 6 -0.003679658 0.001092340 -0.004760841 12 6 -0.001145943 -0.003165511 -0.003203319 13 6 -0.003594287 -0.002973518 0.000071681 14 1 0.000583887 0.001033937 -0.000690196 15 1 0.001339130 -0.000249679 -0.001269168 16 1 0.001454319 0.000219739 -0.000914503 17 1 -0.000690206 -0.000299166 -0.000083021 18 6 0.003180172 0.007359485 0.002869850 19 1 0.000019668 0.001109489 0.000706262 20 1 0.000650955 0.000828628 -0.000524707 21 6 0.003482006 -0.007252803 0.001728950 22 1 0.000133715 -0.001329422 0.000631395 23 1 0.000674656 -0.000619004 -0.000507763 ------------------------------------------------------------------- Cartesian Forces: Max 0.007359485 RMS 0.002805014 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009032274 RMS 0.001600002 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 --- -0.11163 0.00067 0.00428 0.00545 0.00921 Eigenvalues --- 0.01192 0.01297 0.01519 0.01676 0.02179 Eigenvalues --- 0.02408 0.02684 0.03216 0.03370 0.03464 Eigenvalues --- 0.04315 0.04672 0.04817 0.05191 0.06051 Eigenvalues --- 0.06898 0.07255 0.07362 0.07817 0.08439 Eigenvalues --- 0.08580 0.09104 0.09965 0.10420 0.10916 Eigenvalues --- 0.11301 0.12819 0.13635 0.14619 0.15642 Eigenvalues --- 0.15739 0.19980 0.20677 0.21880 0.24994 Eigenvalues --- 0.25750 0.26073 0.26951 0.28544 0.29270 Eigenvalues --- 0.29397 0.31241 0.35360 0.35509 0.35707 Eigenvalues --- 0.35779 0.35803 0.35831 0.36024 0.36054 Eigenvalues --- 0.37004 0.37107 0.40565 0.54077 0.58016 Eigenvalues --- 0.72397 1.10354 1.209771000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R6 R9 R4 D49 R12 1 0.57871 0.55372 -0.16691 -0.13932 -0.13571 D6 D68 R17 D8 D14 1 0.13383 0.13304 -0.12942 -0.12914 -0.12757 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07147 -0.01131 -0.00182 -0.11163 2 R2 0.07110 -0.00738 0.00263 0.00067 3 R3 -0.00091 -0.00383 0.00101 0.00428 4 R4 0.00061 -0.16691 -0.00042 0.00545 5 R5 -0.00020 -0.02174 0.00001 0.00921 6 R6 -0.48513 0.57871 0.00058 0.01192 7 R7 -0.00098 -0.00312 0.00009 0.01297 8 R8 -0.00010 -0.02169 0.00013 0.01519 9 R9 -0.42092 0.55372 -0.00006 0.01676 10 R10 -0.00235 -0.01633 -0.00048 0.02179 11 R11 -0.00234 -0.01628 -0.00001 0.02408 12 R12 0.00532 -0.13571 -0.00045 0.02684 13 R13 -0.00166 0.00390 0.00000 0.03216 14 R14 0.00446 -0.02594 -0.00013 0.03370 15 R15 -0.10302 0.08687 -0.00059 0.03464 16 R16 -0.00223 0.00628 -0.00291 0.04315 17 R17 0.00855 -0.12942 -0.00203 0.04672 18 R18 -0.00224 0.00637 -0.00013 0.04817 19 R19 -0.00171 0.00012 0.00178 0.05191 20 R20 0.00978 -0.02614 0.00267 0.06051 21 R21 -0.00284 0.00402 -0.00027 0.06898 22 R22 -0.00325 0.00646 -0.00053 0.07255 23 R23 -0.09789 -0.00012 -0.00022 0.07362 24 R24 -0.00285 0.00422 -0.00009 0.07817 25 R25 -0.00324 0.00626 -0.00013 0.08439 26 A1 0.06986 -0.03541 -0.00016 0.08580 27 A2 0.06543 0.02703 0.00145 0.09104 28 A3 -0.15519 0.01067 0.00098 0.09965 29 A4 0.03453 -0.07198 0.00084 0.10420 30 A5 0.04209 0.01795 0.00186 0.10916 31 A6 0.01096 -0.00835 -0.00301 0.11301 32 A7 0.04419 -0.04017 -0.00254 0.12819 33 A8 0.07047 0.02860 0.00107 0.13635 34 A9 0.04075 0.02232 0.00025 0.14619 35 A10 0.06612 -0.03051 0.00029 0.15642 36 A11 -0.16268 0.00952 0.00069 0.15739 37 A12 -0.00023 -0.05768 0.00038 0.19980 38 A13 0.02492 -0.03548 0.00730 0.20677 39 A14 -0.07039 -0.00338 -0.00252 0.21880 40 A15 0.06892 -0.00846 0.00014 0.24994 41 A16 0.00405 0.01225 0.00044 0.25750 42 A17 -0.07105 -0.00157 -0.00572 0.26073 43 A18 0.06893 -0.01215 -0.00071 0.26951 44 A19 0.00376 0.01395 -0.00201 0.28544 45 A20 0.01268 -0.04089 -0.00325 0.29270 46 A21 0.01952 -0.02851 -0.00014 0.29397 47 A22 0.00704 -0.04664 -0.00664 0.31241 48 A23 0.02189 0.01311 0.00025 0.35360 49 A24 -0.06694 0.03472 -0.00001 0.35509 50 A25 0.02973 -0.00312 -0.00009 0.35707 51 A26 0.02440 0.01349 -0.00003 0.35779 52 A27 -0.00438 0.00751 0.00010 0.35803 53 A28 -0.02017 -0.02634 -0.00249 0.35831 54 A29 0.02782 0.01248 0.00037 0.36024 55 A30 -0.02134 -0.02669 -0.00091 0.36054 56 A31 -0.00671 0.00800 -0.00177 0.37004 57 A32 -0.01590 -0.02666 -0.00023 0.37107 58 A33 0.07295 -0.05735 -0.00140 0.40565 59 A34 -0.01636 -0.03548 0.01222 0.54077 60 A35 0.02520 0.01643 -0.00023 0.58016 61 A36 -0.07464 0.03015 -0.00513 0.72397 62 A37 0.03242 0.00215 0.00014 1.10354 63 A38 -0.00005 0.01259 -0.00303 1.20977 64 A39 -0.00102 -0.01054 0.000001000.00000 65 A40 0.01992 0.00984 0.000001000.00000 66 A41 0.00099 -0.00174 0.000001000.00000 67 A42 -0.01740 0.00291 0.000001000.00000 68 A43 -0.00330 -0.01435 0.000001000.00000 69 A44 0.02569 0.00727 0.000001000.00000 70 A45 -0.00315 0.01156 0.000001000.00000 71 A46 -0.00147 -0.00799 0.000001000.00000 72 A47 -0.01838 0.00448 0.000001000.00000 73 A48 -0.00575 -0.01446 0.000001000.00000 74 A49 0.00187 -0.00194 0.000001000.00000 75 D1 -0.24094 0.00217 0.000001000.00000 76 D2 -0.13689 0.01925 0.000001000.00000 77 D3 0.24017 -0.00071 0.000001000.00000 78 D4 0.13915 -0.01462 0.000001000.00000 79 D5 0.00402 0.00228 0.000001000.00000 80 D6 -0.15484 0.13383 0.000001000.00000 81 D7 -0.08177 0.09076 0.000001000.00000 82 D8 0.15778 -0.12914 0.000001000.00000 83 D9 -0.00108 0.00241 0.000001000.00000 84 D10 0.07199 -0.04066 0.000001000.00000 85 D11 0.08647 -0.08803 0.000001000.00000 86 D12 -0.07239 0.04352 0.000001000.00000 87 D13 0.00068 0.00045 0.000001000.00000 88 D14 -0.06860 -0.12757 0.000001000.00000 89 D15 0.05972 -0.11031 0.000001000.00000 90 D16 -0.14723 -0.00042 0.000001000.00000 91 D17 -0.01891 0.01684 0.000001000.00000 92 D18 -0.10464 -0.01979 0.000001000.00000 93 D19 0.02368 -0.00253 0.000001000.00000 94 D20 0.04739 0.00791 0.000001000.00000 95 D21 0.07654 0.00689 0.000001000.00000 96 D22 0.11216 -0.01114 0.000001000.00000 97 D23 -0.03549 0.00532 0.000001000.00000 98 D24 -0.00634 0.00430 0.000001000.00000 99 D25 0.02928 -0.01373 0.000001000.00000 100 D26 -0.10250 0.00436 0.000001000.00000 101 D27 -0.07336 0.00334 0.000001000.00000 102 D28 -0.03773 -0.01469 0.000001000.00000 103 D29 0.14934 -0.00369 0.000001000.00000 104 D30 0.01748 -0.02478 0.000001000.00000 105 D31 0.07503 0.12414 0.000001000.00000 106 D32 -0.05683 0.10304 0.000001000.00000 107 D33 0.05352 0.03657 0.000001000.00000 108 D34 -0.07833 0.01548 0.000001000.00000 109 D35 0.04433 -0.00766 0.000001000.00000 110 D36 0.00633 -0.00550 0.000001000.00000 111 D37 -0.03771 0.01191 0.000001000.00000 112 D38 -0.04290 -0.01141 0.000001000.00000 113 D39 -0.08089 -0.00925 0.000001000.00000 114 D40 -0.12494 0.00817 0.000001000.00000 115 D41 0.12167 -0.00813 0.000001000.00000 116 D42 0.08368 -0.00598 0.000001000.00000 117 D43 0.03963 0.01144 0.000001000.00000 118 D44 0.02972 -0.03541 0.000001000.00000 119 D45 0.02656 -0.06725 0.000001000.00000 120 D46 -0.00604 0.02013 0.000001000.00000 121 D47 -0.00920 -0.01171 0.000001000.00000 122 D48 0.03128 -0.10748 0.000001000.00000 123 D49 0.02812 -0.13932 0.000001000.00000 124 D50 -0.01304 0.01214 0.000001000.00000 125 D51 -0.01363 0.01342 0.000001000.00000 126 D52 -0.02143 0.03269 0.000001000.00000 127 D53 -0.01765 0.08089 0.000001000.00000 128 D54 -0.01824 0.08217 0.000001000.00000 129 D55 -0.02604 0.10144 0.000001000.00000 130 D56 0.01906 -0.04542 0.000001000.00000 131 D57 0.01847 -0.04414 0.000001000.00000 132 D58 0.01067 -0.02487 0.000001000.00000 133 D59 0.00147 0.00771 0.000001000.00000 134 D60 -0.00044 -0.02589 0.000001000.00000 135 D61 0.00266 0.03551 0.000001000.00000 136 D62 0.00075 0.00191 0.000001000.00000 137 D63 -0.07724 0.04374 0.000001000.00000 138 D64 0.00515 -0.03607 0.000001000.00000 139 D65 -0.03279 0.09545 0.000001000.00000 140 D66 -0.07356 0.08133 0.000001000.00000 141 D67 0.00882 0.00152 0.000001000.00000 142 D68 -0.02912 0.13304 0.000001000.00000 143 D69 0.07385 -0.04833 0.000001000.00000 144 D70 0.06595 -0.02843 0.000001000.00000 145 D71 0.06569 -0.02905 0.000001000.00000 146 D72 0.02969 -0.09506 0.000001000.00000 147 D73 0.02179 -0.07515 0.000001000.00000 148 D74 0.02153 -0.07578 0.000001000.00000 149 D75 -0.00724 0.03458 0.000001000.00000 150 D76 -0.01514 0.05449 0.000001000.00000 151 D77 -0.01539 0.05386 0.000001000.00000 152 D78 -0.00278 -0.00243 0.000001000.00000 153 D79 -0.00310 -0.02612 0.000001000.00000 154 D80 0.00825 -0.01811 0.000001000.00000 155 D81 -0.00177 0.02330 0.000001000.00000 156 D82 -0.00209 -0.00038 0.000001000.00000 157 D83 0.00926 0.00762 0.000001000.00000 158 D84 -0.01227 0.01470 0.000001000.00000 159 D85 -0.01259 -0.00898 0.000001000.00000 160 D86 -0.00123 -0.00098 0.000001000.00000 RFO step: Lambda0=2.975426614D-05 Lambda=-3.46884038D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04603087 RMS(Int)= 0.00344960 Iteration 2 RMS(Cart)= 0.00427377 RMS(Int)= 0.00111061 Iteration 3 RMS(Cart)= 0.00002467 RMS(Int)= 0.00111040 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00111040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65996 -0.00174 0.00000 -0.00862 -0.00841 2.65156 R2 2.66357 -0.00213 0.00000 -0.01240 -0.01258 2.65099 R3 2.06758 -0.00154 0.00000 -0.00647 -0.00647 2.06111 R4 2.68637 -0.00530 0.00000 -0.04140 -0.04190 2.64447 R5 2.82129 -0.00511 0.00000 -0.03376 -0.03406 2.78723 R6 4.05453 0.00077 0.00000 0.00289 0.00278 4.05731 R7 2.06922 -0.00153 0.00000 -0.00667 -0.00667 2.06254 R8 2.82634 -0.00522 0.00000 -0.03517 -0.03488 2.79146 R9 4.01215 0.00122 0.00000 0.01203 0.01185 4.02400 R10 2.30745 -0.00093 0.00000 -0.00080 -0.00080 2.30665 R11 2.30720 -0.00073 0.00000 -0.00032 -0.00032 2.30688 R12 2.63125 0.00705 0.00000 0.01994 0.01974 2.65099 R13 2.08261 0.00083 0.00000 0.00551 0.00551 2.08812 R14 2.80590 0.00434 0.00000 0.01388 0.01418 2.82008 R15 2.62682 0.00409 0.00000 -0.00114 -0.00155 2.62527 R16 2.08058 0.00014 0.00000 -0.00021 -0.00021 2.08037 R17 2.63917 0.00400 0.00000 -0.00092 -0.00110 2.63807 R18 2.08097 -0.00009 0.00000 -0.00114 -0.00114 2.07983 R19 2.08405 0.00035 0.00000 0.00231 0.00231 2.08635 R20 2.80921 0.00414 0.00000 0.01216 0.01255 2.82176 R21 2.12097 0.00104 0.00000 0.00639 0.00639 2.12736 R22 2.12674 0.00104 0.00000 0.00520 0.00520 2.13194 R23 2.85249 0.00903 0.00000 0.07418 0.07505 2.92755 R24 2.12121 0.00102 0.00000 0.00627 0.00627 2.12748 R25 2.12650 0.00097 0.00000 0.00520 0.00520 2.13169 A1 1.88634 -0.00096 0.00000 -0.00499 -0.01285 1.87349 A2 2.21468 -0.00064 0.00000 -0.02335 -0.02333 2.19135 A3 2.11418 -0.00066 0.00000 0.00141 0.00256 2.11674 A4 1.51345 0.00082 0.00000 0.03793 0.03804 1.55149 A5 1.86407 0.00050 0.00000 0.00497 0.00268 1.86675 A6 1.86788 0.00209 0.00000 0.01280 0.01288 1.88076 A7 1.74976 -0.00141 0.00000 -0.01801 -0.01676 1.73299 A8 2.21271 -0.00088 0.00000 -0.02218 -0.02168 2.19103 A9 1.86036 0.00084 0.00000 0.00848 0.00641 1.86678 A10 1.88139 0.00122 0.00000 -0.00002 -0.00022 1.88117 A11 2.10587 -0.00073 0.00000 0.00518 0.00630 2.11218 A12 1.51948 0.00134 0.00000 0.02572 0.02549 1.54497 A13 1.75992 -0.00131 0.00000 -0.01122 -0.00967 1.75025 A14 1.90705 -0.00029 0.00000 -0.00103 -0.00601 1.90105 A15 2.02744 0.00041 0.00000 0.00190 0.00439 2.03182 A16 2.34844 -0.00011 0.00000 -0.00108 0.00137 2.34981 A17 1.90601 -0.00002 0.00000 0.00186 -0.00406 1.90195 A18 2.02529 0.00042 0.00000 0.00405 0.00697 2.03226 A19 2.35177 -0.00040 0.00000 -0.00611 -0.00321 2.34856 A20 1.67500 -0.00032 0.00000 0.00661 0.00688 1.68188 A21 1.69898 0.00164 0.00000 0.00605 0.00611 1.70509 A22 1.67852 -0.00079 0.00000 0.00919 0.00897 1.68749 A23 2.09353 0.00012 0.00000 -0.00180 -0.00208 2.09146 A24 2.09347 0.00052 0.00000 -0.00300 -0.00352 2.08996 A25 2.03016 -0.00083 0.00000 -0.00359 -0.00311 2.02705 A26 2.05774 -0.00055 0.00000 -0.00030 -0.00026 2.05748 A27 2.09872 0.00111 0.00000 0.00365 0.00360 2.10232 A28 2.10776 -0.00054 0.00000 -0.00007 -0.00023 2.10753 A29 2.06080 0.00002 0.00000 0.00276 0.00285 2.06366 A30 2.10631 -0.00054 0.00000 0.00043 0.00037 2.10668 A31 2.09826 0.00050 0.00000 -0.00275 -0.00282 2.09544 A32 1.67229 0.00025 0.00000 0.00411 0.00467 1.67696 A33 1.73075 0.00095 0.00000 -0.01353 -0.01337 1.71738 A34 1.67177 -0.00081 0.00000 -0.00623 -0.00718 1.66460 A35 2.08901 -0.00039 0.00000 -0.00580 -0.00616 2.08285 A36 2.09808 0.00091 0.00000 0.01300 0.01289 2.11097 A37 2.02142 -0.00067 0.00000 -0.00081 -0.00042 2.02100 A38 1.92087 0.00003 0.00000 -0.00293 -0.00260 1.91826 A39 1.88036 -0.00003 0.00000 -0.00407 -0.00396 1.87640 A40 1.98236 -0.00115 0.00000 -0.01711 -0.01765 1.96471 A41 1.85551 -0.00031 0.00000 0.00376 0.00357 1.85908 A42 1.91354 0.00047 0.00000 0.01235 0.01253 1.92608 A43 1.90660 0.00105 0.00000 0.00916 0.00909 1.91569 A44 1.98256 -0.00055 0.00000 -0.01154 -0.01206 1.97050 A45 1.92028 -0.00020 0.00000 -0.01232 -0.01227 1.90802 A46 1.88212 -0.00017 0.00000 0.00303 0.00335 1.88547 A47 1.91237 0.00022 0.00000 0.00673 0.00681 1.91919 A48 1.90701 0.00098 0.00000 0.01387 0.01390 1.92091 A49 1.85488 -0.00025 0.00000 0.00122 0.00107 1.85595 D1 0.04046 -0.00163 0.00000 -0.19254 -0.19166 -0.15120 D2 -3.12194 -0.00116 0.00000 -0.20094 -0.20002 2.96122 D3 -0.04036 0.00165 0.00000 0.20511 0.20434 0.16398 D4 3.11488 0.00146 0.00000 0.21787 0.21718 -2.95112 D5 0.03364 -0.00018 0.00000 -0.00241 -0.00222 0.03142 D6 2.69526 -0.00194 0.00000 -0.01742 -0.01746 2.67780 D7 -1.71071 -0.00255 0.00000 -0.02645 -0.02571 -1.73642 D8 -2.66148 0.00180 0.00000 0.03511 0.03528 -2.62620 D9 0.00014 0.00004 0.00000 0.02009 0.02004 0.02018 D10 1.87736 -0.00057 0.00000 0.01106 0.01179 1.88915 D11 1.75991 0.00232 0.00000 0.04807 0.04776 1.80767 D12 -1.86166 0.00056 0.00000 0.03306 0.03252 -1.82914 D13 0.01556 -0.00005 0.00000 0.02403 0.02427 0.03983 D14 -2.70169 0.00084 0.00000 -0.09598 -0.09548 -2.79717 D15 0.42264 0.00109 0.00000 -0.11199 -0.11152 0.31113 D16 0.02463 -0.00101 0.00000 -0.13864 -0.13907 -0.11444 D17 -3.13423 -0.00077 0.00000 -0.15465 -0.15511 2.99385 D18 1.96947 0.00086 0.00000 -0.13024 -0.13085 1.83862 D19 -1.18939 0.00111 0.00000 -0.14625 -0.14689 -1.33627 D20 -3.05062 -0.00057 0.00000 -0.03857 -0.03809 -3.08871 D21 -0.93343 -0.00018 0.00000 -0.03779 -0.03745 -0.97088 D22 1.11941 -0.00089 0.00000 -0.03847 -0.03758 1.08183 D23 1.00411 -0.00051 0.00000 -0.02894 -0.02958 0.97453 D24 3.12130 -0.00013 0.00000 -0.02816 -0.02894 3.09236 D25 -1.10905 -0.00083 0.00000 -0.02884 -0.02907 -1.13812 D26 -0.93776 -0.00115 0.00000 -0.03120 -0.02970 -0.96746 D27 1.17943 -0.00077 0.00000 -0.03041 -0.02906 1.15037 D28 -3.05092 -0.00148 0.00000 -0.03110 -0.02919 -3.08011 D29 -0.02491 0.00095 0.00000 0.10479 0.10518 0.08027 D30 -3.14029 0.00036 0.00000 0.11531 0.11569 -3.02460 D31 2.67226 -0.00076 0.00000 0.08170 0.08146 2.75372 D32 -0.44312 -0.00136 0.00000 0.09222 0.09196 -0.35115 D33 -1.98736 -0.00013 0.00000 0.10652 0.10723 -1.88013 D34 1.18045 -0.00073 0.00000 0.11705 0.11773 1.29818 D35 -1.02793 -0.00007 0.00000 -0.01752 -0.01720 -1.04513 D36 3.13671 0.00006 0.00000 -0.00959 -0.00908 3.12763 D37 1.08819 0.00076 0.00000 -0.00463 -0.00451 1.08368 D38 3.02440 0.00015 0.00000 -0.00329 -0.00354 3.02086 D39 0.90586 0.00028 0.00000 0.00463 0.00458 0.91044 D40 -1.14267 0.00098 0.00000 0.00959 0.00916 -1.13351 D41 0.91840 0.00071 0.00000 -0.01291 -0.01427 0.90413 D42 -1.20014 0.00084 0.00000 -0.00498 -0.00615 -1.20629 D43 3.03452 0.00153 0.00000 -0.00002 -0.00157 3.03294 D44 -1.16016 0.00187 0.00000 0.01088 0.01128 -1.14888 D45 1.77504 0.00190 0.00000 0.02846 0.02874 1.80378 D46 -2.94110 0.00011 0.00000 0.00013 0.00037 -2.94073 D47 -0.00590 0.00014 0.00000 0.01771 0.01783 0.01193 D48 0.59672 0.00086 0.00000 0.02503 0.02520 0.62192 D49 -2.75127 0.00089 0.00000 0.04260 0.04266 -2.70861 D50 -0.99190 -0.00109 0.00000 -0.04151 -0.04147 -1.03337 D51 -3.00798 -0.00072 0.00000 -0.04216 -0.04214 -3.05012 D52 1.16095 -0.00128 0.00000 -0.03997 -0.03975 1.12120 D53 -2.74677 -0.00035 0.00000 -0.05419 -0.05420 -2.80097 D54 1.52033 0.00002 0.00000 -0.05484 -0.05487 1.46546 D55 -0.59393 -0.00054 0.00000 -0.05265 -0.05248 -0.64641 D56 0.77714 0.00017 0.00000 -0.03056 -0.03049 0.74665 D57 -1.23894 0.00054 0.00000 -0.03121 -0.03116 -1.27011 D58 2.92998 -0.00002 0.00000 -0.02902 -0.02877 2.90121 D59 0.00249 0.00018 0.00000 0.00862 0.00881 0.01130 D60 2.94289 0.00011 0.00000 0.01076 0.01074 2.95362 D61 -2.93159 -0.00005 0.00000 -0.00951 -0.00918 -2.94077 D62 0.00881 -0.00012 0.00000 -0.00737 -0.00725 0.00156 D63 1.16814 -0.00182 0.00000 -0.01230 -0.01289 1.15525 D64 2.98374 -0.00065 0.00000 -0.02714 -0.02726 2.95647 D65 -0.58014 -0.00121 0.00000 -0.01019 -0.01003 -0.59017 D66 -1.77322 -0.00163 0.00000 -0.01480 -0.01518 -1.78840 D67 0.04238 -0.00045 0.00000 -0.02965 -0.02956 0.01282 D68 2.76169 -0.00102 0.00000 -0.01270 -0.01232 2.74937 D69 -1.21374 0.00112 0.00000 -0.03141 -0.03162 -1.24536 D70 0.93727 0.00085 0.00000 -0.04031 -0.04042 0.89685 D71 2.95329 0.00036 0.00000 -0.04370 -0.04379 2.90950 D72 0.53483 0.00111 0.00000 -0.02767 -0.02788 0.50694 D73 2.68584 0.00085 0.00000 -0.03657 -0.03668 2.64916 D74 -1.58133 0.00035 0.00000 -0.03996 -0.04005 -1.62138 D75 -3.01339 0.00061 0.00000 -0.01268 -0.01271 -3.02611 D76 -0.86238 0.00035 0.00000 -0.02158 -0.02151 -0.88389 D77 1.15364 -0.00015 0.00000 -0.02497 -0.02488 1.12876 D78 0.03619 -0.00007 0.00000 0.05491 0.05466 0.09084 D79 -2.11915 0.00043 0.00000 0.07412 0.07403 -2.04513 D80 2.13835 0.00004 0.00000 0.06101 0.06075 2.19910 D81 2.19303 -0.00049 0.00000 0.04819 0.04802 2.24105 D82 0.03769 0.00000 0.00000 0.06740 0.06739 0.10508 D83 -1.98799 -0.00038 0.00000 0.05429 0.05411 -1.93388 D84 -2.06330 -0.00001 0.00000 0.06487 0.06492 -1.99839 D85 2.06454 0.00049 0.00000 0.08409 0.08428 2.14882 D86 0.03886 0.00010 0.00000 0.07098 0.07100 0.10987 Item Value Threshold Converged? Maximum Force 0.009032 0.000450 NO RMS Force 0.001600 0.000300 NO Maximum Displacement 0.285471 0.001800 NO RMS Displacement 0.046567 0.001200 NO Predicted change in Energy=-2.359293D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.974379 -0.017501 -0.521917 2 6 0 -0.248603 0.663358 0.908816 3 1 0 0.144414 1.275975 1.721127 4 6 0 -0.219061 -0.734736 0.856330 5 1 0 0.176115 -1.390556 1.634148 6 6 0 -1.350459 -1.157988 0.006122 7 6 0 -1.413020 1.099111 0.115285 8 8 0 -1.846585 -2.233718 -0.288138 9 8 0 -1.974598 2.167756 -0.065967 10 6 0 1.325445 1.399468 -0.352250 11 6 0 0.914248 0.735709 -1.517718 12 6 0 0.970738 -0.652326 -1.529205 13 6 0 1.418889 -1.304693 -0.379245 14 1 0 1.118914 2.478319 -0.232176 15 1 0 0.396652 1.284681 -2.319385 16 1 0 0.500015 -1.227218 -2.341137 17 1 0 1.306829 -2.400207 -0.300363 18 6 0 2.459813 0.853974 0.449420 19 1 0 2.427453 1.272863 1.493833 20 1 0 3.416226 1.228802 -0.017008 21 6 0 2.468663 -0.694661 0.489957 22 1 0 2.329884 -1.052221 1.548421 23 1 0 3.471722 -1.084838 0.152149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.342833 0.000000 3 H 3.345685 1.090693 0.000000 4 C 2.344170 1.399391 2.218772 0.000000 5 H 3.340437 2.219247 2.668138 1.091451 0.000000 6 C 1.403143 2.312195 3.331676 1.477179 2.243878 7 C 1.402845 1.474936 2.244016 2.310342 3.321255 8 O 2.232174 3.518422 4.507678 2.491101 2.915034 9 O 2.232318 2.488468 2.911904 3.515253 4.491942 10 C 3.595195 2.147038 2.389347 2.898446 3.612613 11 C 3.146921 2.691752 3.372632 3.013752 3.872998 12 C 3.176687 3.026840 3.868567 2.667056 3.344131 13 C 3.632008 2.883203 3.563102 2.129407 2.367617 14 H 3.985164 2.542843 2.492122 3.646745 4.397753 15 H 3.247824 3.350176 4.048387 3.813439 4.778699 16 H 3.300849 3.833654 4.784810 3.314121 3.991802 17 H 4.061120 3.642378 4.353383 2.537729 2.457690 18 C 4.622231 2.753706 2.675144 3.141010 3.414202 19 H 5.010430 2.806246 2.294328 3.382440 3.490274 20 H 5.555792 3.822022 3.705144 4.222974 4.481704 21 C 4.606849 3.066463 3.286536 2.712876 2.655037 22 H 4.887087 3.162420 3.197906 2.660246 2.181866 23 H 5.590491 4.179660 4.371054 3.773635 3.626405 6 7 8 9 10 6 C 0.000000 7 C 2.260603 0.000000 8 O 1.220625 3.385037 0.000000 9 O 3.384571 1.220748 4.408937 0.000000 10 C 3.718800 2.794278 4.823476 3.400368 0.000000 11 C 3.322210 2.866171 4.236929 3.536067 1.402845 12 C 2.828582 3.384402 3.460975 4.332312 2.391840 13 C 2.799878 3.747338 3.396278 4.865368 2.705910 14 H 4.401968 2.904072 5.567819 3.113501 1.104986 15 H 3.798291 3.039238 4.640820 3.388295 2.178406 16 H 2.989761 3.886582 3.276336 4.777652 3.396540 17 H 2.949275 4.451468 3.157829 5.629298 3.800075 18 C 4.331591 3.894942 5.350037 4.653562 1.492324 19 H 4.732329 4.084093 5.808522 4.755192 2.153712 20 H 5.330909 4.832798 6.305532 5.472204 2.124354 21 C 3.877430 4.292488 4.647095 5.314607 2.530146 22 H 3.991841 4.548784 4.712937 5.612759 3.260710 23 H 4.824946 5.350859 5.458770 6.347389 3.321551 11 12 13 14 15 11 C 0.000000 12 C 1.389232 0.000000 13 C 2.390403 1.396005 0.000000 14 H 2.175132 3.391929 3.797736 0.000000 15 H 1.100884 2.169322 3.393225 2.510554 0.000000 16 H 2.168569 1.100597 2.167799 4.308336 2.514119 17 H 3.386745 2.162891 1.104051 4.882620 4.299218 18 C 2.504474 2.898490 2.535755 2.213838 3.479716 19 H 3.412882 3.868738 3.342068 2.478811 4.320293 20 H 2.958912 3.435956 3.246408 2.623973 3.797616 21 C 2.914262 2.514476 1.493210 3.522939 4.012908 22 H 3.821247 3.388064 2.146986 4.135419 4.915122 23 H 3.555773 3.044494 2.131863 4.287132 4.602082 16 17 18 19 20 16 H 0.000000 17 H 2.488295 0.000000 18 C 3.994919 3.532880 0.000000 19 H 4.967133 4.238677 1.125750 0.000000 20 H 4.465186 4.207083 1.128174 1.806172 0.000000 21 C 3.489167 2.209830 1.549191 2.209212 2.203315 22 H 4.302058 2.506334 2.204147 2.327770 2.972166 23 H 3.881725 2.573271 2.207107 2.906780 2.320479 21 22 23 21 C 0.000000 22 H 1.125813 0.000000 23 H 1.128043 1.804005 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 2.061025 0.004318 0.326011 2 6 0 0.268922 0.706197 -1.009878 3 1 0 -0.167443 1.344766 -1.778921 4 6 0 0.273145 -0.693150 -1.020151 5 1 0 -0.135250 -1.322967 -1.812496 6 6 0 1.444283 -1.126287 -0.230921 7 6 0 1.451425 1.134290 -0.239254 8 8 0 1.975211 -2.201682 -0.003839 9 8 0 1.994806 2.207137 -0.029584 10 6 0 -1.274188 1.346562 0.338645 11 6 0 -0.805553 0.641567 1.457277 12 6 0 -0.829984 -0.746558 1.407490 13 6 0 -1.305023 -1.357574 0.245669 14 1 0 -1.096800 2.434420 0.260594 15 1 0 -0.271546 1.166593 2.264203 16 1 0 -0.316858 -1.345538 2.175109 17 1 0 -1.171031 -2.445404 0.113000 18 6 0 -2.424471 0.809968 -0.446176 19 1 0 -2.439954 1.275815 -1.470901 20 1 0 -3.371427 1.140123 0.070592 21 6 0 -2.399560 -0.735059 -0.556915 22 1 0 -2.291570 -1.041430 -1.634843 23 1 0 -3.380425 -1.164300 -0.201759 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2683885 0.8650430 0.6566681 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.8926876491 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\endo\JOH_endo_OST2_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 -0.006678 0.002402 0.001474 Ang= -0.83 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.487714425508E-01 A.U. after 15 cycles NFock= 14 Conv=0.83D-08 -V/T= 0.9990 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 -0.011365493 -0.000725966 -0.002599288 2 6 0.012733758 0.015346559 0.005418151 3 1 -0.000369451 0.001626312 0.002430881 4 6 0.012349108 -0.015899917 0.004408451 5 1 -0.001003018 -0.001829251 0.002483743 6 6 -0.004928305 -0.010812324 -0.003559356 7 6 -0.004711287 0.012062576 -0.003774761 8 8 0.000053054 -0.001818573 -0.002395006 9 8 -0.000233227 0.002076092 -0.002322489 10 6 -0.002177961 -0.001366713 -0.001151013 11 6 0.001353453 0.005906752 0.004109116 12 6 -0.000045838 -0.001633682 -0.001642666 13 6 0.000646408 -0.001124181 0.004698643 14 1 0.000621126 -0.001556181 -0.000780075 15 1 0.000840821 -0.000100965 -0.000173126 16 1 0.000890453 0.000174948 -0.001227783 17 1 0.000402786 0.000371896 0.000017281 18 6 -0.001779690 -0.014282958 0.000061028 19 1 0.000137481 -0.003009655 -0.002460299 20 1 -0.001793529 -0.002691371 0.000978782 21 6 -0.000625550 0.013692082 -0.000709736 22 1 0.001275424 0.002205120 -0.001941322 23 1 -0.002270523 0.003389399 0.000130842 ------------------------------------------------------------------- Cartesian Forces: Max 0.015899917 RMS 0.005259260 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017247978 RMS 0.003097228 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 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11151 -0.00026 0.00516 0.00663 0.00925 Eigenvalues --- 0.01200 0.01301 0.01516 0.01718 0.02262 Eigenvalues --- 0.02465 0.02716 0.03249 0.03445 0.03472 Eigenvalues --- 0.04453 0.04731 0.04837 0.05209 0.06040 Eigenvalues --- 0.06840 0.07258 0.07289 0.07781 0.08299 Eigenvalues --- 0.08502 0.09046 0.10054 0.10377 0.10915 Eigenvalues --- 0.11197 0.12793 0.13477 0.14538 0.15654 Eigenvalues --- 0.15772 0.19913 0.21404 0.21961 0.24985 Eigenvalues --- 0.25745 0.26471 0.27031 0.28594 0.29335 Eigenvalues --- 0.29395 0.31887 0.35392 0.35510 0.35711 Eigenvalues --- 0.35779 0.35804 0.35881 0.36027 0.36062 Eigenvalues --- 0.37024 0.37108 0.40662 0.54123 0.57863 Eigenvalues --- 0.72786 1.10354 1.210641000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R6 R9 R4 D49 R12 1 0.57884 0.55151 -0.16497 -0.14319 -0.13646 D68 D6 D8 R17 D14 1 0.13451 0.13207 -0.12980 -0.12866 -0.12020 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07022 -0.01062 -0.00553 -0.11151 2 R2 0.06876 -0.00627 0.00005 -0.00026 3 R3 -0.00117 -0.00350 0.00050 0.00516 4 R4 0.00891 -0.16497 -0.00153 0.00663 5 R5 0.00229 -0.01948 -0.00024 0.00925 6 R6 -0.50115 0.57884 0.00117 0.01200 7 R7 -0.00127 -0.00276 0.00066 0.01301 8 R8 0.00345 -0.01925 0.00070 0.01516 9 R9 -0.43760 0.55151 -0.00063 0.01718 10 R10 -0.00410 -0.01627 0.00165 0.02262 11 R11 -0.00411 -0.01626 0.00026 0.02465 12 R12 0.01018 -0.13646 -0.00014 0.02716 13 R13 -0.00331 0.00344 -0.00061 0.03249 14 R14 0.00689 -0.02604 0.00049 0.03445 15 R15 -0.10523 0.08781 -0.00031 0.03472 16 R16 -0.00392 0.00629 0.00307 0.04453 17 R17 0.01397 -0.12866 0.00069 0.04731 18 R18 -0.00388 0.00642 -0.00005 0.04837 19 R19 -0.00318 -0.00011 0.00049 0.05209 20 R20 0.01356 -0.02696 0.00155 0.06040 21 R21 -0.00547 0.00362 0.00017 0.06840 22 R22 -0.00611 0.00618 -0.00126 0.07258 23 R23 -0.09488 -0.00483 0.00034 0.07289 24 R24 -0.00547 0.00381 0.00042 0.07781 25 R25 -0.00609 0.00597 -0.00012 0.08299 26 A1 0.04927 -0.03411 -0.00323 0.08502 27 A2 0.05856 0.03171 -0.00038 0.09046 28 A3 -0.15118 0.01209 0.00016 0.10054 29 A4 0.04060 -0.07641 0.00134 0.10377 30 A5 0.03433 0.01849 0.00158 0.10915 31 A6 0.01147 -0.00940 -0.00149 0.11197 32 A7 0.05017 -0.03760 0.00119 0.12793 33 A8 0.06467 0.03111 0.00105 0.13477 34 A9 0.03271 0.02239 -0.00093 0.14538 35 A10 0.06563 -0.03045 0.00023 0.15654 36 A11 -0.15765 0.00989 0.00189 0.15772 37 A12 0.00779 -0.05920 -0.00007 0.19913 38 A13 0.03234 -0.03523 -0.01343 0.21404 39 A14 -0.07721 -0.00222 0.00799 0.21961 40 A15 0.07445 -0.00897 -0.00011 0.24985 41 A16 0.00621 0.01191 0.00087 0.25745 42 A17 -0.07881 -0.00071 0.01118 0.26471 43 A18 0.07497 -0.01287 0.00466 0.27031 44 A19 0.00688 0.01414 0.00459 0.28594 45 A20 0.01888 -0.04261 -0.00016 0.29335 46 A21 0.02547 -0.02880 0.00761 0.29395 47 A22 0.00934 -0.04730 0.01924 0.31887 48 A23 0.01722 0.01490 -0.00465 0.35392 49 A24 -0.06808 0.03624 -0.00065 0.35510 50 A25 0.02871 -0.00258 -0.00149 0.35711 51 A26 0.02264 0.01418 0.00000 0.35779 52 A27 -0.00421 0.00740 -0.00030 0.35804 53 A28 -0.01786 -0.02669 0.00549 0.35881 54 A29 0.02516 0.01328 -0.00136 0.36027 55 A30 -0.01873 -0.02733 0.00269 0.36062 56 A31 -0.00567 0.00792 0.00337 0.37024 57 A32 -0.00895 -0.02680 0.00102 0.37108 58 A33 0.07697 -0.05547 0.00751 0.40662 59 A34 -0.01011 -0.03527 -0.00384 0.54123 60 A35 0.02224 0.01612 0.00038 0.57863 61 A36 -0.07685 0.02865 0.01970 0.72786 62 A37 0.03204 0.00104 0.00009 1.10354 63 A38 -0.00042 0.01228 0.00896 1.21064 64 A39 0.00069 -0.01066 0.000001000.00000 65 A40 0.01696 0.01292 0.000001000.00000 66 A41 0.00156 -0.00212 0.000001000.00000 67 A42 -0.01610 0.00153 0.000001000.00000 68 A43 -0.00307 -0.01524 0.000001000.00000 69 A44 0.02359 0.00776 0.000001000.00000 70 A45 -0.00225 0.01290 0.000001000.00000 71 A46 -0.00183 -0.00828 0.000001000.00000 72 A47 -0.01736 0.00436 0.000001000.00000 73 A48 -0.00594 -0.01523 0.000001000.00000 74 A49 0.00287 -0.00219 0.000001000.00000 75 D1 -0.21674 0.02315 0.000001000.00000 76 D2 -0.11769 0.04402 0.000001000.00000 77 D3 0.21445 -0.02331 0.000001000.00000 78 D4 0.11804 -0.04167 0.000001000.00000 79 D5 0.00223 0.00175 0.000001000.00000 80 D6 -0.16839 0.13207 0.000001000.00000 81 D7 -0.09039 0.08915 0.000001000.00000 82 D8 0.16841 -0.12980 0.000001000.00000 83 D9 -0.00221 0.00052 0.000001000.00000 84 D10 0.07579 -0.04240 0.000001000.00000 85 D11 0.09276 -0.09137 0.000001000.00000 86 D12 -0.07786 0.03895 0.000001000.00000 87 D13 0.00014 -0.00397 0.000001000.00000 88 D14 -0.03723 -0.12020 0.000001000.00000 89 D15 0.08498 -0.09780 0.000001000.00000 90 D16 -0.12735 0.01101 0.000001000.00000 91 D17 -0.00515 0.03340 0.000001000.00000 92 D18 -0.08483 -0.00851 0.000001000.00000 93 D19 0.03737 0.01388 0.000001000.00000 94 D20 0.04704 0.00998 0.000001000.00000 95 D21 0.07448 0.00957 0.000001000.00000 96 D22 0.11120 -0.00904 0.000001000.00000 97 D23 -0.03401 0.00763 0.000001000.00000 98 D24 -0.00656 0.00722 0.000001000.00000 99 D25 0.03016 -0.01139 0.000001000.00000 100 D26 -0.09539 0.00557 0.000001000.00000 101 D27 -0.06794 0.00517 0.000001000.00000 102 D28 -0.03122 -0.01344 0.000001000.00000 103 D29 0.13312 -0.01183 0.000001000.00000 104 D30 0.00729 -0.03751 0.000001000.00000 105 D31 0.04467 0.11840 0.000001000.00000 106 D32 -0.08116 0.09272 0.000001000.00000 107 D33 0.03776 0.02851 0.000001000.00000 108 D34 -0.08807 0.00284 0.000001000.00000 109 D35 0.04776 -0.00611 0.000001000.00000 110 D36 0.01053 -0.00464 0.000001000.00000 111 D37 -0.03417 0.01189 0.000001000.00000 112 D38 -0.03823 -0.01041 0.000001000.00000 113 D39 -0.07545 -0.00894 0.000001000.00000 114 D40 -0.12015 0.00759 0.000001000.00000 115 D41 0.11837 -0.00604 0.000001000.00000 116 D42 0.08114 -0.00457 0.000001000.00000 117 D43 0.03645 0.01196 0.000001000.00000 118 D44 0.03514 -0.03707 0.000001000.00000 119 D45 0.03659 -0.07015 0.000001000.00000 120 D46 -0.01062 0.01935 0.000001000.00000 121 D47 -0.00917 -0.01373 0.000001000.00000 122 D48 0.04191 -0.11011 0.000001000.00000 123 D49 0.04336 -0.14319 0.000001000.00000 124 D50 -0.01110 0.01626 0.000001000.00000 125 D51 -0.01311 0.01824 0.000001000.00000 126 D52 -0.02023 0.03645 0.000001000.00000 127 D53 -0.02305 0.08655 0.000001000.00000 128 D54 -0.02506 0.08853 0.000001000.00000 129 D55 -0.03218 0.10673 0.000001000.00000 130 D56 0.02919 -0.04195 0.000001000.00000 131 D57 0.02718 -0.03997 0.000001000.00000 132 D58 0.02006 -0.02176 0.000001000.00000 133 D59 0.00026 0.00699 0.000001000.00000 134 D60 0.00403 -0.02661 0.000001000.00000 135 D61 -0.00275 0.03629 0.000001000.00000 136 D62 0.00102 0.00269 0.000001000.00000 137 D63 -0.07963 0.04445 0.000001000.00000 138 D64 0.01058 -0.03283 0.000001000.00000 139 D65 -0.04558 0.09696 0.000001000.00000 140 D66 -0.08180 0.08200 0.000001000.00000 141 D67 0.00841 0.00472 0.000001000.00000 142 D68 -0.04775 0.13451 0.000001000.00000 143 D69 0.07689 -0.04352 0.000001000.00000 144 D70 0.06919 -0.02319 0.000001000.00000 145 D71 0.07041 -0.02349 0.000001000.00000 146 D72 0.04415 -0.09148 0.000001000.00000 147 D73 0.03645 -0.07115 0.000001000.00000 148 D74 0.03768 -0.07144 0.000001000.00000 149 D75 -0.01114 0.03700 0.000001000.00000 150 D76 -0.01885 0.05733 0.000001000.00000 151 D77 -0.01762 0.05703 0.000001000.00000 152 D78 -0.00673 -0.00889 0.000001000.00000 153 D79 -0.00762 -0.03413 0.000001000.00000 154 D80 0.00268 -0.02504 0.000001000.00000 155 D81 -0.00705 0.01742 0.000001000.00000 156 D82 -0.00794 -0.00782 0.000001000.00000 157 D83 0.00236 0.00127 0.000001000.00000 158 D84 -0.01654 0.00658 0.000001000.00000 159 D85 -0.01743 -0.01866 0.000001000.00000 160 D86 -0.00713 -0.00956 0.000001000.00000 RFO step: Lambda0=2.734713188D-04 Lambda=-5.01515167D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07242050 RMS(Int)= 0.00281076 Iteration 2 RMS(Cart)= 0.00343005 RMS(Int)= 0.00065295 Iteration 3 RMS(Cart)= 0.00000606 RMS(Int)= 0.00065293 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00065293 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65156 0.01097 0.00000 0.01619 0.01648 2.66804 R2 2.65099 0.01138 0.00000 0.01623 0.01649 2.66748 R3 2.06111 0.00259 0.00000 0.00766 0.00766 2.06877 R4 2.64447 0.01725 0.00000 0.05871 0.05823 2.70270 R5 2.78723 0.01352 0.00000 0.04798 0.04786 2.83509 R6 4.05731 -0.00272 0.00000 0.07273 0.07244 4.12976 R7 2.06254 0.00251 0.00000 0.00732 0.00732 2.06987 R8 2.79146 0.01295 0.00000 0.04497 0.04488 2.83635 R9 4.02400 -0.00109 0.00000 0.08039 0.08056 4.10456 R10 2.30665 0.00216 0.00000 -0.00143 -0.00143 2.30521 R11 2.30688 0.00227 0.00000 -0.00107 -0.00107 2.30581 R12 2.65099 -0.00515 0.00000 -0.02347 -0.02326 2.62773 R13 2.08812 -0.00172 0.00000 -0.00370 -0.00370 2.08442 R14 2.82008 -0.00169 0.00000 -0.00315 -0.00274 2.81735 R15 2.62527 0.00241 0.00000 0.02232 0.02248 2.64775 R16 2.08037 -0.00032 0.00000 0.00009 0.00009 2.08046 R17 2.63807 0.00217 0.00000 0.01153 0.01148 2.64955 R18 2.07983 0.00043 0.00000 0.00278 0.00278 2.08260 R19 2.08635 -0.00041 0.00000 0.00034 0.00034 2.08669 R20 2.82176 -0.00165 0.00000 -0.00126 -0.00170 2.82006 R21 2.12736 -0.00341 0.00000 -0.01147 -0.01147 2.11589 R22 2.13194 -0.00282 0.00000 -0.00889 -0.00889 2.12305 R23 2.92755 -0.01622 0.00000 -0.09669 -0.09664 2.83090 R24 2.12748 -0.00268 0.00000 -0.00833 -0.00833 2.11915 R25 2.13169 -0.00323 0.00000 -0.01077 -0.01077 2.12092 A1 1.87349 0.00363 0.00000 0.01596 0.01586 1.88936 A2 2.19135 0.00008 0.00000 0.00416 0.00428 2.19562 A3 2.11674 0.00010 0.00000 0.00303 0.00328 2.12002 A4 1.55149 0.00053 0.00000 0.01829 0.01815 1.56964 A5 1.86675 -0.00013 0.00000 -0.00790 -0.00820 1.85855 A6 1.88076 -0.00164 0.00000 0.00113 -0.00019 1.88058 A7 1.73299 0.00104 0.00000 -0.02037 -0.01916 1.71384 A8 2.19103 0.00038 0.00000 0.00577 0.00560 2.19664 A9 1.86678 -0.00034 0.00000 -0.00562 -0.00531 1.86147 A10 1.88117 -0.00293 0.00000 -0.02815 -0.02870 1.85247 A11 2.11218 -0.00013 0.00000 -0.00373 -0.00388 2.10829 A12 1.54497 0.00094 0.00000 0.02007 0.02079 1.56576 A13 1.75025 0.00223 0.00000 0.01441 0.01412 1.76436 A14 1.90105 -0.00113 0.00000 -0.00339 -0.00411 1.89694 A15 2.03182 0.00005 0.00000 -0.00714 -0.00721 2.02462 A16 2.34981 0.00107 0.00000 0.00918 0.00907 2.35888 A17 1.90195 -0.00160 0.00000 -0.00600 -0.00678 1.89516 A18 2.03226 0.00009 0.00000 -0.00596 -0.00599 2.02628 A19 2.34856 0.00149 0.00000 0.01075 0.01069 2.35925 A20 1.68188 0.00384 0.00000 0.01584 0.01619 1.69807 A21 1.70509 -0.00111 0.00000 -0.00276 -0.00213 1.70295 A22 1.68749 -0.00205 0.00000 -0.00805 -0.00972 1.67777 A23 2.09146 -0.00044 0.00000 0.00233 0.00199 2.09345 A24 2.08996 -0.00206 0.00000 -0.01937 -0.01896 2.07100 A25 2.02705 0.00218 0.00000 0.01472 0.01495 2.04200 A26 2.05748 0.00003 0.00000 -0.00181 -0.00343 2.05405 A27 2.10232 0.00009 0.00000 0.01517 0.01352 2.11585 A28 2.10753 0.00011 0.00000 0.00416 0.00256 2.11009 A29 2.06366 -0.00108 0.00000 -0.00143 -0.00195 2.06171 A30 2.10668 0.00012 0.00000 -0.00371 -0.00394 2.10274 A31 2.09544 0.00118 0.00000 0.01283 0.01277 2.10820 A32 1.67696 0.00278 0.00000 0.01170 0.01151 1.68847 A33 1.71738 -0.00108 0.00000 -0.02405 -0.02379 1.69359 A34 1.66460 -0.00091 0.00000 -0.03628 -0.03587 1.62872 A35 2.08285 0.00058 0.00000 0.01014 0.01028 2.09313 A36 2.11097 -0.00303 0.00000 -0.00349 -0.00503 2.10594 A37 2.02100 0.00208 0.00000 0.01185 0.01188 2.03288 A38 1.91826 -0.00007 0.00000 0.02607 0.02640 1.94466 A39 1.87640 -0.00057 0.00000 -0.01080 -0.00952 1.86688 A40 1.96471 0.00401 0.00000 0.02086 0.01818 1.98289 A41 1.85908 0.00113 0.00000 0.00849 0.00786 1.86695 A42 1.92608 -0.00185 0.00000 -0.00934 -0.00917 1.91691 A43 1.91569 -0.00278 0.00000 -0.03629 -0.03562 1.88007 A44 1.97050 0.00218 0.00000 0.01436 0.01122 1.98171 A45 1.90802 0.00042 0.00000 0.01333 0.01475 1.92277 A46 1.88547 0.00030 0.00000 0.00987 0.01050 1.89598 A47 1.91919 -0.00100 0.00000 -0.01540 -0.01496 1.90423 A48 1.92091 -0.00271 0.00000 -0.02821 -0.02702 1.89389 A49 1.85595 0.00076 0.00000 0.00616 0.00524 1.86119 D1 -0.15120 0.00210 0.00000 -0.02044 -0.02045 -0.17165 D2 2.96122 0.00211 0.00000 -0.05913 -0.05870 2.90252 D3 0.16398 -0.00229 0.00000 0.04649 0.04667 0.21065 D4 -2.95112 -0.00179 0.00000 0.08478 0.08449 -2.86663 D5 0.03142 0.00013 0.00000 0.04930 0.04939 0.08081 D6 2.67780 -0.00011 0.00000 0.04037 0.04044 2.71824 D7 -1.73642 0.00103 0.00000 0.04249 0.04234 -1.69408 D8 -2.62620 0.00001 0.00000 0.05049 0.05038 -2.57582 D9 0.02018 -0.00024 0.00000 0.04156 0.04143 0.06161 D10 1.88915 0.00091 0.00000 0.04368 0.04332 1.93247 D11 1.80767 -0.00044 0.00000 0.07630 0.07536 1.88302 D12 -1.82914 -0.00069 0.00000 0.06737 0.06641 -1.76272 D13 0.03983 0.00046 0.00000 0.06949 0.06831 0.10814 D14 -2.79717 0.00172 0.00000 -0.05389 -0.05374 -2.85090 D15 0.31113 0.00104 0.00000 -0.10246 -0.10240 0.20872 D16 -0.11444 0.00183 0.00000 -0.05445 -0.05413 -0.16858 D17 2.99385 0.00116 0.00000 -0.10302 -0.10280 2.89105 D18 1.83862 0.00042 0.00000 -0.06361 -0.06403 1.77459 D19 -1.33627 -0.00025 0.00000 -0.11219 -0.11269 -1.44897 D20 -3.08871 0.00023 0.00000 -0.04074 -0.04063 -3.12933 D21 -0.97088 0.00040 0.00000 -0.03534 -0.03531 -1.00619 D22 1.08183 0.00198 0.00000 -0.02247 -0.02241 1.05942 D23 0.97453 0.00030 0.00000 -0.05253 -0.05237 0.92216 D24 3.09236 0.00047 0.00000 -0.04713 -0.04706 3.04531 D25 -1.13812 0.00205 0.00000 -0.03426 -0.03416 -1.17228 D26 -0.96746 0.00051 0.00000 -0.03595 -0.03572 -1.00318 D27 1.15037 0.00068 0.00000 -0.03055 -0.03040 1.11997 D28 -3.08011 0.00226 0.00000 -0.01768 -0.01750 -3.09761 D29 0.08027 -0.00136 0.00000 -0.01582 -0.01602 0.06425 D30 -3.02460 -0.00134 0.00000 0.03335 0.03322 -2.99138 D31 2.75372 -0.00141 0.00000 -0.02096 -0.02113 2.73259 D32 -0.35115 -0.00139 0.00000 0.02821 0.02811 -0.32304 D33 -1.88013 0.00106 0.00000 0.01095 0.01143 -1.86870 D34 1.29818 0.00107 0.00000 0.06012 0.06067 1.35885 D35 -1.04513 0.00063 0.00000 -0.05083 -0.05082 -1.09595 D36 3.12763 -0.00039 0.00000 -0.05895 -0.05895 3.06868 D37 1.08368 -0.00214 0.00000 -0.05900 -0.06054 1.02314 D38 3.02086 0.00047 0.00000 -0.05878 -0.05842 2.96244 D39 0.91044 -0.00055 0.00000 -0.06690 -0.06655 0.84389 D40 -1.13351 -0.00230 0.00000 -0.06695 -0.06814 -1.20165 D41 0.90413 0.00024 0.00000 -0.06007 -0.06021 0.84392 D42 -1.20629 -0.00078 0.00000 -0.06819 -0.06835 -1.27464 D43 3.03294 -0.00253 0.00000 -0.06824 -0.06993 2.96301 D44 -1.14888 -0.00078 0.00000 -0.02896 -0.02828 -1.17715 D45 1.80378 0.00056 0.00000 0.07473 0.07556 1.87934 D46 -2.94073 -0.00171 0.00000 -0.03598 -0.03625 -2.97698 D47 0.01193 -0.00037 0.00000 0.06770 0.06759 0.07951 D48 0.62192 -0.00134 0.00000 -0.03327 -0.03446 0.58746 D49 -2.70861 0.00000 0.00000 0.07042 0.06938 -2.63923 D50 -1.03337 0.00217 0.00000 -0.09488 -0.09483 -1.12819 D51 -3.05012 0.00119 0.00000 -0.11261 -0.11276 3.12030 D52 1.12120 0.00257 0.00000 -0.07297 -0.07306 1.04813 D53 -2.80097 -0.00061 0.00000 -0.10410 -0.10364 -2.90461 D54 1.46546 -0.00159 0.00000 -0.12182 -0.12157 1.34388 D55 -0.64641 -0.00022 0.00000 -0.08218 -0.08188 -0.72829 D56 0.74665 0.00031 0.00000 -0.09896 -0.09917 0.64748 D57 -1.27011 -0.00067 0.00000 -0.11669 -0.11710 -1.38721 D58 2.90121 0.00071 0.00000 -0.07704 -0.07741 2.82381 D59 0.01130 0.00002 0.00000 0.05713 0.05635 0.06765 D60 2.95362 0.00143 0.00000 0.10215 0.10142 3.05505 D61 -2.94077 -0.00132 0.00000 -0.04812 -0.04837 -2.98914 D62 0.00156 0.00009 0.00000 -0.00310 -0.00330 -0.00174 D63 1.15525 0.00083 0.00000 -0.01718 -0.01709 1.13816 D64 2.95647 0.00139 0.00000 -0.03588 -0.03556 2.92091 D65 -0.59017 0.00082 0.00000 0.01922 0.01923 -0.57093 D66 -1.78840 -0.00045 0.00000 -0.05997 -0.06033 -1.84873 D67 0.01282 0.00010 0.00000 -0.07866 -0.07880 -0.06598 D68 2.74937 -0.00046 0.00000 -0.02356 -0.02401 2.72536 D69 -1.24536 -0.00218 0.00000 -0.10863 -0.10821 -1.35358 D70 0.89685 -0.00166 0.00000 -0.10883 -0.10879 0.78807 D71 2.90950 -0.00038 0.00000 -0.08919 -0.08865 2.82085 D72 0.50694 -0.00008 0.00000 -0.11823 -0.11779 0.38916 D73 2.64916 0.00044 0.00000 -0.11843 -0.11836 2.53080 D74 -1.62138 0.00172 0.00000 -0.09879 -0.09823 -1.71960 D75 -3.02611 -0.00091 0.00000 -0.06520 -0.06499 -3.09109 D76 -0.88389 -0.00039 0.00000 -0.06540 -0.06556 -0.94945 D77 1.12876 0.00089 0.00000 -0.04576 -0.04543 1.08333 D78 0.09084 -0.00023 0.00000 0.13844 0.13930 0.23015 D79 -2.04513 -0.00156 0.00000 0.12246 0.12345 -1.92168 D80 2.19910 -0.00029 0.00000 0.14077 0.14098 2.34008 D81 2.24105 0.00118 0.00000 0.18030 0.18028 2.42133 D82 0.10508 -0.00015 0.00000 0.16431 0.16442 0.26950 D83 -1.93388 0.00112 0.00000 0.18263 0.18196 -1.75192 D84 -1.99839 -0.00021 0.00000 0.16331 0.16395 -1.83444 D85 2.14882 -0.00154 0.00000 0.14733 0.14809 2.29692 D86 0.10987 -0.00028 0.00000 0.16565 0.16563 0.27550 Item Value Threshold Converged? Maximum Force 0.017248 0.000450 NO RMS Force 0.003097 0.000300 NO Maximum Displacement 0.312138 0.001800 NO RMS Displacement 0.072474 0.001200 NO Predicted change in Energy=-2.662630D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.977511 0.027577 -0.525655 2 6 0 -0.240311 0.641986 0.956854 3 1 0 0.180658 1.229237 1.779282 4 6 0 -0.240544 -0.785095 0.862349 5 1 0 0.115663 -1.479096 1.631257 6 6 0 -1.382196 -1.156349 -0.038535 7 6 0 -1.434001 1.120072 0.183982 8 8 0 -1.924946 -2.199953 -0.361626 9 8 0 -2.045212 2.172723 0.099210 10 6 0 1.317353 1.397710 -0.376721 11 6 0 0.904017 0.732485 -1.525729 12 6 0 1.017732 -0.663873 -1.546113 13 6 0 1.460970 -1.308013 -0.382305 14 1 0 1.103111 2.472955 -0.255819 15 1 0 0.428283 1.273190 -2.358412 16 1 0 0.629455 -1.243931 -2.398946 17 1 0 1.365176 -2.404098 -0.288787 18 6 0 2.468166 0.846058 0.394006 19 1 0 2.545343 1.317022 1.406882 20 1 0 3.401220 1.121790 -0.167743 21 6 0 2.440656 -0.645735 0.527965 22 1 0 2.220541 -0.914490 1.594207 23 1 0 3.465692 -1.042816 0.301498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.364994 0.000000 3 H 3.378523 1.094745 0.000000 4 C 2.367286 1.430206 2.252933 0.000000 5 H 3.362099 2.254002 2.713154 1.095327 0.000000 6 C 1.411866 2.351320 3.382010 1.500930 2.266264 7 C 1.411571 1.500264 2.272449 2.348230 3.354361 8 O 2.234179 3.557106 4.558113 2.517370 2.941990 9 O 2.235328 2.517216 2.944029 3.547942 4.511356 10 C 3.571494 2.185373 2.443114 2.954145 3.708376 11 C 3.130535 2.735122 3.419519 3.052210 3.934356 12 C 3.238969 3.090757 3.916990 2.720044 3.402058 13 C 3.691544 2.913794 3.570615 2.172039 2.427664 14 H 3.942450 2.574452 2.557223 3.697376 4.489412 15 H 3.270840 3.440410 4.145330 3.880356 4.856982 16 H 3.452858 3.946463 4.876020 3.406387 4.069623 17 H 4.140375 3.661671 4.345240 2.554334 2.470523 18 C 4.612996 2.773858 2.701575 3.196422 3.531488 19 H 5.084641 2.901390 2.395437 3.532220 3.711060 20 H 5.500559 3.841312 3.764899 4.237894 4.560252 21 C 4.591695 3.004955 3.192006 2.705562 2.705058 22 H 4.796347 2.980709 2.964951 2.570855 2.179602 23 H 5.608777 4.123409 4.258816 3.757280 3.630605 6 7 8 9 10 6 C 0.000000 7 C 2.287857 0.000000 8 O 1.219867 3.400188 0.000000 9 O 3.397246 1.220180 4.398537 0.000000 10 C 3.731641 2.821598 4.843130 3.483388 0.000000 11 C 3.317561 2.922270 4.237613 3.662331 1.390536 12 C 2.876626 3.490943 3.524473 4.487203 2.389011 13 C 2.867887 3.820619 3.501487 4.963939 2.709537 14 H 4.404067 2.908720 5.569236 3.182470 1.103027 15 H 3.816061 3.155204 4.646242 3.601005 2.175557 16 H 3.102572 4.064219 3.404353 5.006810 3.397185 17 H 3.027798 4.525337 3.297254 5.720890 3.803126 18 C 4.361423 3.917410 5.398944 4.713547 1.490876 19 H 4.861312 4.167667 5.956528 4.849270 2.166959 20 H 5.299781 4.847997 6.280097 5.553318 2.112417 21 C 3.898185 4.271928 4.718628 5.315125 2.501187 22 H 3.962834 4.414052 4.760542 5.473806 3.169633 23 H 4.861124 5.357134 5.553168 6.383625 3.321372 11 12 13 14 15 11 C 0.000000 12 C 1.401128 0.000000 13 C 2.404422 1.402079 0.000000 14 H 2.163688 3.392909 3.799971 0.000000 15 H 1.100930 2.181626 3.410872 2.513110 0.000000 16 H 2.178098 1.102067 2.182285 4.316547 2.525472 17 H 3.403064 2.174850 1.104231 4.884200 4.322449 18 C 2.478879 2.854420 2.501425 2.220910 3.452444 19 H 3.411135 3.870106 3.356764 2.486119 4.319873 20 H 2.869095 3.281694 3.116818 2.667341 3.695985 21 C 2.911771 2.515321 1.492310 3.482753 4.007879 22 H 3.765602 3.372116 2.153696 4.018212 4.860178 23 H 3.612842 3.090271 2.134672 4.272357 4.654553 16 17 18 19 20 16 H 0.000000 17 H 2.517945 0.000000 18 C 3.943285 3.499473 0.000000 19 H 4.971261 4.256152 1.119679 0.000000 20 H 4.272890 4.073330 1.123468 1.802799 0.000000 21 C 3.493579 2.217111 1.498049 2.153108 2.128577 22 H 4.311074 2.548774 2.145071 2.262794 2.940223 23 H 3.921363 2.571710 2.138098 2.763649 2.215822 21 22 23 21 C 0.000000 22 H 1.121407 0.000000 23 H 1.122345 1.799435 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 2.045384 0.006661 0.376674 2 6 0 0.273355 0.725355 -1.014939 3 1 0 -0.170451 1.377722 -1.773834 4 6 0 0.294851 -0.704269 -1.049601 5 1 0 -0.065686 -1.331634 -1.871895 6 6 0 1.457617 -1.137589 -0.205207 7 6 0 1.474190 1.150144 -0.222258 8 8 0 2.020379 -2.197617 0.013234 9 8 0 2.072357 2.200112 -0.053138 10 6 0 -1.270099 1.334141 0.407377 11 6 0 -0.826940 0.574624 1.484566 12 6 0 -0.921125 -0.819477 1.380784 13 6 0 -1.376509 -1.362987 0.171219 14 1 0 -1.072834 2.419050 0.380402 15 1 0 -0.343650 1.045421 2.354524 16 1 0 -0.509550 -1.467916 2.171153 17 1 0 -1.267417 -2.444621 -0.022413 18 6 0 -2.427021 0.836556 -0.390527 19 1 0 -2.528982 1.395509 -1.355336 20 1 0 -3.353435 1.046340 0.209413 21 6 0 -2.381508 -0.636539 -0.658985 22 1 0 -2.177085 -0.804874 -1.748676 23 1 0 -3.396736 -1.067998 -0.452072 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2603637 0.8425036 0.6471415 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.7505175554 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\endo\JOH_endo_OST2_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999885 -0.013109 0.006558 0.003938 Ang= -1.74 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.463787867668E-01 A.U. after 15 cycles NFock= 14 Conv=0.79D-08 -V/T= 0.9990 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 -0.002627275 -0.001174626 0.005192960 2 6 -0.007591586 -0.018748204 -0.006354784 3 1 -0.001034571 -0.001439487 -0.002657383 4 6 -0.005086567 0.020388439 -0.006034636 5 1 -0.000430940 0.001468014 -0.002798524 6 6 0.004677704 0.008990241 0.008543836 7 6 0.008499559 -0.008724330 0.004229008 8 8 0.003374944 -0.000317237 -0.002289453 9 8 0.003686602 0.000463599 -0.002359388 10 6 -0.002603708 0.004248734 0.003750061 11 6 0.005427733 -0.005699002 -0.003934949 12 6 0.001971875 -0.001698716 0.007460852 13 6 -0.006486311 0.002639393 -0.005406041 14 1 0.000580299 -0.000893617 0.000738433 15 1 -0.002217769 -0.001268988 0.001669194 16 1 -0.000402049 0.000657655 0.001954271 17 1 0.001503655 0.001719766 -0.000980828 18 6 -0.001161298 0.014797442 -0.001843870 19 1 -0.001434552 0.002365831 0.000759660 20 1 0.002463048 0.004350345 -0.001041492 21 6 -0.002796885 -0.015480446 0.000738802 22 1 0.000158828 -0.003340743 0.001527269 23 1 0.001529266 -0.003304063 -0.000862998 ------------------------------------------------------------------- Cartesian Forces: Max 0.020388439 RMS 0.005612260 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018800298 RMS 0.003102152 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 --- -0.11228 -0.00656 0.00529 0.00881 0.00946 Eigenvalues --- 0.01190 0.01287 0.01518 0.01674 0.02279 Eigenvalues --- 0.02442 0.02711 0.03260 0.03403 0.03496 Eigenvalues --- 0.04414 0.04726 0.04844 0.05267 0.06123 Eigenvalues --- 0.06888 0.07270 0.07345 0.07886 0.08435 Eigenvalues --- 0.08697 0.09091 0.10108 0.10382 0.11082 Eigenvalues --- 0.11157 0.12924 0.13498 0.14744 0.15803 Eigenvalues --- 0.15958 0.19831 0.21750 0.22139 0.24913 Eigenvalues --- 0.25589 0.26587 0.27160 0.28669 0.29328 Eigenvalues --- 0.29588 0.32846 0.35431 0.35510 0.35719 Eigenvalues --- 0.35779 0.35804 0.35954 0.36028 0.36177 Eigenvalues --- 0.37064 0.37116 0.40687 0.54167 0.57925 Eigenvalues --- 0.73040 1.10354 1.211041000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R6 R9 R4 R12 D49 1 0.58073 0.55249 -0.16593 -0.13762 -0.13684 D68 D6 R17 D8 D14 1 0.13407 0.13313 -0.13008 -0.12700 -0.12376 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07290 -0.01052 0.00350 -0.11228 2 R2 0.06940 -0.00595 0.00172 -0.00656 3 R3 -0.00138 -0.00388 0.00066 0.00529 4 R4 -0.00078 -0.16593 0.00471 0.00881 5 R5 -0.00297 -0.02046 -0.00363 0.00946 6 R6 -0.50052 0.58073 -0.00132 0.01190 7 R7 -0.00144 -0.00314 0.00109 0.01287 8 R8 0.00121 -0.02056 -0.00166 0.01518 9 R9 -0.43518 0.55249 -0.00060 0.01674 10 R10 -0.00324 -0.01620 0.00049 0.02279 11 R11 -0.00327 -0.01623 -0.00002 0.02442 12 R12 0.00980 -0.13762 0.00022 0.02711 13 R13 -0.00247 0.00316 -0.00224 0.03260 14 R14 0.00422 -0.02576 0.00108 0.03403 15 R15 -0.10664 0.08692 -0.00068 0.03496 16 R16 -0.00318 0.00609 -0.00061 0.04414 17 R17 0.00954 -0.13008 0.00081 0.04726 18 R18 -0.00330 0.00616 -0.00016 0.04844 19 R19 -0.00260 -0.00046 -0.00179 0.05267 20 R20 0.01511 -0.02897 -0.00343 0.06123 21 R21 -0.00378 0.00357 -0.00083 0.06888 22 R22 -0.00445 0.00661 0.00132 0.07270 23 R23 -0.09050 -0.00336 -0.00073 0.07345 24 R24 -0.00397 0.00399 0.00013 0.07886 25 R25 -0.00433 0.00616 0.00022 0.08435 26 A1 0.04352 -0.03431 0.00372 0.08697 27 A2 0.06125 0.03313 0.00130 0.09091 28 A3 -0.15274 0.01124 -0.00283 0.10108 29 A4 0.03630 -0.07781 -0.00068 0.10382 30 A5 0.03622 0.01775 -0.00081 0.11082 31 A6 0.01015 -0.00773 -0.00242 0.11157 32 A7 0.04863 -0.03681 -0.00265 0.12924 33 A8 0.06949 0.03035 0.00096 0.13498 34 A9 0.03191 0.02286 0.00176 0.14744 35 A10 0.06663 -0.02915 -0.00023 0.15803 36 A11 -0.15881 0.01079 -0.00023 0.15958 37 A12 0.00181 -0.05778 -0.00059 0.19831 38 A13 0.03462 -0.03729 0.00718 0.21750 39 A14 -0.07783 -0.00231 0.01164 0.22139 40 A15 0.07613 -0.00843 -0.00015 0.24913 41 A16 0.00990 0.01232 -0.00120 0.25589 42 A17 -0.08222 -0.00010 0.00583 0.26587 43 A18 0.07786 -0.01269 -0.00903 0.27160 44 A19 0.01180 0.01410 -0.00489 0.28669 45 A20 0.01705 -0.04490 -0.00003 0.29328 46 A21 0.02223 -0.02773 -0.01181 0.29588 47 A22 0.00698 -0.04582 -0.02245 0.32846 48 A23 0.01718 0.01678 0.00439 0.35431 49 A24 -0.06649 0.03591 -0.00042 0.35510 50 A25 0.02994 -0.00372 0.00204 0.35719 51 A26 0.02586 0.01189 0.00000 0.35779 52 A27 -0.00619 0.01106 -0.00046 0.35804 53 A28 -0.02011 -0.02506 0.00515 0.35954 54 A29 0.02653 0.01417 0.00033 0.36028 55 A30 -0.01990 -0.02741 -0.01119 0.36177 56 A31 -0.00673 0.00865 -0.00548 0.37064 57 A32 -0.01399 -0.02543 -0.00351 0.37116 58 A33 0.07637 -0.05469 -0.00320 0.40687 59 A34 -0.00910 -0.03916 -0.00389 0.54167 60 A35 0.02409 0.01398 0.00039 0.57925 61 A36 -0.07614 0.02758 -0.01310 0.73040 62 A37 0.03402 -0.00121 -0.00048 1.10354 63 A38 -0.00227 0.01198 -0.00523 1.21104 64 A39 0.00247 -0.01175 0.000001000.00000 65 A40 0.01629 0.01501 0.000001000.00000 66 A41 0.00027 -0.00203 0.000001000.00000 67 A42 -0.01508 0.00048 0.000001000.00000 68 A43 -0.00196 -0.01615 0.000001000.00000 69 A44 0.02672 0.00405 0.000001000.00000 70 A45 -0.00280 0.01412 0.000001000.00000 71 A46 -0.00385 -0.00725 0.000001000.00000 72 A47 -0.01812 0.00478 0.000001000.00000 73 A48 -0.00554 -0.01404 0.000001000.00000 74 A49 0.00228 -0.00260 0.000001000.00000 75 D1 -0.22303 0.02123 0.000001000.00000 76 D2 -0.12243 0.04110 0.000001000.00000 77 D3 0.21747 -0.02114 0.000001000.00000 78 D4 0.12167 -0.03860 0.000001000.00000 79 D5 0.00090 0.00326 0.000001000.00000 80 D6 -0.16367 0.13313 0.000001000.00000 81 D7 -0.08558 0.08880 0.000001000.00000 82 D8 0.16115 -0.12700 0.000001000.00000 83 D9 -0.00342 0.00287 0.000001000.00000 84 D10 0.07467 -0.04146 0.000001000.00000 85 D11 0.08800 -0.09002 0.000001000.00000 86 D12 -0.07657 0.03985 0.000001000.00000 87 D13 0.00153 -0.00447 0.000001000.00000 88 D14 -0.04239 -0.12376 0.000001000.00000 89 D15 0.08197 -0.10316 0.000001000.00000 90 D16 -0.12472 0.00691 0.000001000.00000 91 D17 -0.00036 0.02751 0.000001000.00000 92 D18 -0.08581 -0.01039 0.000001000.00000 93 D19 0.03855 0.01021 0.000001000.00000 94 D20 0.05249 0.00497 0.000001000.00000 95 D21 0.07944 0.00534 0.000001000.00000 96 D22 0.11596 -0.01343 0.000001000.00000 97 D23 -0.03077 0.00262 0.000001000.00000 98 D24 -0.00382 0.00299 0.000001000.00000 99 D25 0.03270 -0.01578 0.000001000.00000 100 D26 -0.09201 -0.00001 0.000001000.00000 101 D27 -0.06506 0.00037 0.000001000.00000 102 D28 -0.02854 -0.01841 0.000001000.00000 103 D29 0.13702 -0.01186 0.000001000.00000 104 D30 0.00628 -0.03580 0.000001000.00000 105 D31 0.05847 0.11661 0.000001000.00000 106 D32 -0.07227 0.09267 0.000001000.00000 107 D33 0.04027 0.02731 0.000001000.00000 108 D34 -0.09048 0.00337 0.000001000.00000 109 D35 0.05209 -0.01132 0.000001000.00000 110 D36 0.01398 -0.00852 0.000001000.00000 111 D37 -0.02886 0.00634 0.000001000.00000 112 D38 -0.03679 -0.01646 0.000001000.00000 113 D39 -0.07490 -0.01366 0.000001000.00000 114 D40 -0.11774 0.00120 0.000001000.00000 115 D41 0.12170 -0.01020 0.000001000.00000 116 D42 0.08359 -0.00740 0.000001000.00000 117 D43 0.04075 0.00747 0.000001000.00000 118 D44 0.03532 -0.03659 0.000001000.00000 119 D45 0.02855 -0.06590 0.000001000.00000 120 D46 -0.00616 0.01969 0.000001000.00000 121 D47 -0.01294 -0.00961 0.000001000.00000 122 D48 0.03757 -0.10753 0.000001000.00000 123 D49 0.03080 -0.13684 0.000001000.00000 124 D50 -0.00448 0.00879 0.000001000.00000 125 D51 -0.00505 0.01173 0.000001000.00000 126 D52 -0.01383 0.03076 0.000001000.00000 127 D53 -0.01347 0.07951 0.000001000.00000 128 D54 -0.01403 0.08245 0.000001000.00000 129 D55 -0.02281 0.10148 0.000001000.00000 130 D56 0.03116 -0.04857 0.000001000.00000 131 D57 0.03059 -0.04562 0.000001000.00000 132 D58 0.02182 -0.02660 0.000001000.00000 133 D59 -0.00324 0.00965 0.000001000.00000 134 D60 -0.00453 -0.02278 0.000001000.00000 135 D61 0.00281 0.03701 0.000001000.00000 136 D62 0.00152 0.00457 0.000001000.00000 137 D63 -0.07631 0.04192 0.000001000.00000 138 D64 0.01107 -0.03479 0.000001000.00000 139 D65 -0.04160 0.09820 0.000001000.00000 140 D66 -0.07382 0.07778 0.000001000.00000 141 D67 0.01356 0.00107 0.000001000.00000 142 D68 -0.03910 0.13407 0.000001000.00000 143 D69 0.08023 -0.04815 0.000001000.00000 144 D70 0.07361 -0.02837 0.000001000.00000 145 D71 0.07257 -0.02780 0.000001000.00000 146 D72 0.04592 -0.09749 0.000001000.00000 147 D73 0.03930 -0.07772 0.000001000.00000 148 D74 0.03825 -0.07715 0.000001000.00000 149 D75 -0.00594 0.03378 0.000001000.00000 150 D76 -0.01256 0.05356 0.000001000.00000 151 D77 -0.01361 0.05413 0.000001000.00000 152 D78 -0.01164 -0.00004 0.000001000.00000 153 D79 -0.01316 -0.02475 0.000001000.00000 154 D80 -0.00307 -0.01656 0.000001000.00000 155 D81 -0.01433 0.02759 0.000001000.00000 156 D82 -0.01585 0.00287 0.000001000.00000 157 D83 -0.00575 0.01106 0.000001000.00000 158 D84 -0.02314 0.01640 0.000001000.00000 159 D85 -0.02466 -0.00831 0.000001000.00000 160 D86 -0.01457 -0.00012 0.000001000.00000 RFO step: Lambda0=1.089109530D-04 Lambda=-8.67869768D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07376965 RMS(Int)= 0.00319639 Iteration 2 RMS(Cart)= 0.00382738 RMS(Int)= 0.00072858 Iteration 3 RMS(Cart)= 0.00001102 RMS(Int)= 0.00072851 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00072851 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66804 -0.00651 0.00000 -0.00138 -0.00113 2.66691 R2 2.66748 -0.00591 0.00000 0.00202 0.00236 2.66984 R3 2.06877 -0.00317 0.00000 -0.01071 -0.01071 2.05806 R4 2.70270 -0.01880 0.00000 -0.08094 -0.08145 2.62125 R5 2.83509 -0.01157 0.00000 -0.03903 -0.03907 2.79602 R6 4.12976 -0.00203 0.00000 -0.03482 -0.03453 4.09522 R7 2.06987 -0.00303 0.00000 -0.01009 -0.01009 2.05978 R8 2.83635 -0.01065 0.00000 -0.03460 -0.03478 2.80157 R9 4.10456 -0.00108 0.00000 -0.04770 -0.04802 4.05654 R10 2.30521 -0.00062 0.00000 0.00182 0.00182 2.30703 R11 2.30581 -0.00128 0.00000 0.00076 0.00076 2.30657 R12 2.62773 0.00224 0.00000 0.01126 0.01104 2.63877 R13 2.08442 -0.00090 0.00000 -0.00640 -0.00640 2.07802 R14 2.81735 -0.00270 0.00000 -0.01357 -0.01355 2.80380 R15 2.64775 -0.00276 0.00000 -0.00877 -0.00868 2.63907 R16 2.08046 -0.00093 0.00000 -0.00381 -0.00381 2.07664 R17 2.64955 -0.00923 0.00000 -0.03836 -0.03799 2.61156 R18 2.08260 -0.00172 0.00000 -0.00649 -0.00649 2.07611 R19 2.08669 -0.00192 0.00000 -0.00897 -0.00897 2.07773 R20 2.82006 -0.00244 0.00000 -0.00580 -0.00558 2.81447 R21 2.11589 0.00158 0.00000 0.00346 0.00346 2.11935 R22 2.12305 0.00363 0.00000 0.01240 0.01240 2.13545 R23 2.83090 0.01719 0.00000 0.10502 0.10477 2.93567 R24 2.11915 0.00222 0.00000 0.00626 0.00626 2.12541 R25 2.12092 0.00274 0.00000 0.00859 0.00859 2.12952 A1 1.88936 -0.00652 0.00000 -0.02265 -0.02415 1.86521 A2 2.19562 0.00075 0.00000 0.01186 0.01174 2.20737 A3 2.12002 -0.00120 0.00000 -0.01110 -0.01156 2.10846 A4 1.56964 -0.00147 0.00000 -0.02300 -0.02271 1.54693 A5 1.85855 0.00105 0.00000 0.01339 0.01355 1.87210 A6 1.88058 0.00242 0.00000 0.02120 0.02061 1.90119 A7 1.71384 -0.00237 0.00000 -0.02879 -0.02905 1.68479 A8 2.19664 0.00054 0.00000 0.01100 0.01136 2.20800 A9 1.86147 0.00079 0.00000 0.01033 0.00975 1.87121 A10 1.85247 0.00249 0.00000 0.00659 0.00482 1.85729 A11 2.10829 -0.00120 0.00000 -0.02370 -0.02326 2.08503 A12 1.56576 -0.00105 0.00000 -0.01998 -0.01995 1.54582 A13 1.76436 -0.00184 0.00000 0.01911 0.02043 1.78479 A14 1.89694 0.00241 0.00000 0.00923 0.00731 1.90425 A15 2.02462 0.00004 0.00000 0.00669 0.00692 2.03154 A16 2.35888 -0.00237 0.00000 -0.01194 -0.01170 2.34719 A17 1.89516 0.00259 0.00000 0.00875 0.00717 1.90233 A18 2.02628 -0.00011 0.00000 0.00482 0.00495 2.03123 A19 2.35925 -0.00246 0.00000 -0.00996 -0.00981 2.34944 A20 1.69807 -0.00319 0.00000 0.00016 -0.00021 1.69787 A21 1.70295 0.00093 0.00000 -0.00097 -0.00112 1.70183 A22 1.67777 0.00170 0.00000 0.01267 0.01347 1.69124 A23 2.09345 0.00191 0.00000 0.02149 0.02180 2.11525 A24 2.07100 0.00045 0.00000 -0.02708 -0.02834 2.04266 A25 2.04200 -0.00211 0.00000 0.00060 0.00140 2.04340 A26 2.05405 0.00028 0.00000 0.00738 0.00632 2.06037 A27 2.11585 0.00036 0.00000 0.00094 0.00140 2.11724 A28 2.11009 -0.00085 0.00000 -0.01020 -0.00988 2.10021 A29 2.06171 0.00210 0.00000 0.01329 0.01284 2.07455 A30 2.10274 -0.00084 0.00000 -0.00475 -0.00449 2.09825 A31 2.10820 -0.00142 0.00000 -0.00705 -0.00694 2.10127 A32 1.68847 -0.00196 0.00000 -0.01055 -0.00942 1.67905 A33 1.69359 0.00212 0.00000 0.02698 0.02741 1.72100 A34 1.62872 -0.00008 0.00000 -0.02345 -0.02534 1.60338 A35 2.09313 -0.00045 0.00000 0.00241 0.00223 2.09536 A36 2.10594 0.00277 0.00000 0.01156 0.01100 2.11694 A37 2.03288 -0.00232 0.00000 -0.01149 -0.01065 2.02223 A38 1.94466 -0.00036 0.00000 -0.00010 0.00124 1.94591 A39 1.86688 -0.00032 0.00000 -0.02072 -0.01968 1.84720 A40 1.98289 -0.00380 0.00000 -0.02862 -0.03157 1.95132 A41 1.86695 -0.00104 0.00000 -0.00619 -0.00725 1.85969 A42 1.91691 0.00221 0.00000 0.02975 0.03097 1.94788 A43 1.88007 0.00353 0.00000 0.02649 0.02626 1.90633 A44 1.98171 -0.00228 0.00000 -0.01430 -0.01733 1.96439 A45 1.92277 -0.00067 0.00000 -0.01798 -0.01701 1.90576 A46 1.89598 -0.00070 0.00000 -0.00410 -0.00300 1.89297 A47 1.90423 0.00178 0.00000 0.01932 0.01980 1.92403 A48 1.89389 0.00292 0.00000 0.02849 0.02950 1.92339 A49 1.86119 -0.00094 0.00000 -0.01078 -0.01171 1.84948 D1 -0.17165 0.00122 0.00000 0.10311 0.10228 -0.06937 D2 2.90252 0.00214 0.00000 0.15130 0.15100 3.05352 D3 0.21065 -0.00189 0.00000 -0.08811 -0.08761 0.12304 D4 -2.86663 -0.00202 0.00000 -0.13403 -0.13375 -3.00038 D5 0.08081 0.00001 0.00000 0.06309 0.06307 0.14388 D6 2.71824 -0.00009 0.00000 0.05109 0.05154 2.76979 D7 -1.69408 -0.00084 0.00000 0.07915 0.08041 -1.61367 D8 -2.57582 -0.00088 0.00000 0.03719 0.03679 -2.53903 D9 0.06161 -0.00099 0.00000 0.02519 0.02527 0.08688 D10 1.93247 -0.00173 0.00000 0.05325 0.05414 1.98661 D11 1.88302 0.00040 0.00000 0.05573 0.05568 1.93870 D12 -1.76272 0.00030 0.00000 0.04372 0.04415 -1.71857 D13 0.10814 -0.00045 0.00000 0.07179 0.07302 0.18116 D14 -2.85090 -0.00032 0.00000 0.00244 0.00337 -2.84754 D15 0.20872 0.00005 0.00000 0.06203 0.06246 0.27119 D16 -0.16858 0.00115 0.00000 0.03434 0.03520 -0.13338 D17 2.89105 0.00152 0.00000 0.09393 0.09430 2.98535 D18 1.77459 0.00315 0.00000 0.05003 0.04994 1.82453 D19 -1.44897 0.00352 0.00000 0.10962 0.10904 -1.33992 D20 -3.12933 -0.00109 0.00000 -0.07659 -0.07685 3.07700 D21 -1.00619 0.00035 0.00000 -0.05454 -0.05458 -1.06077 D22 1.05942 -0.00128 0.00000 -0.05146 -0.05051 1.00891 D23 0.92216 -0.00190 0.00000 -0.08533 -0.08524 0.83692 D24 3.04531 -0.00046 0.00000 -0.06328 -0.06297 2.98234 D25 -1.17228 -0.00209 0.00000 -0.06020 -0.05889 -1.23117 D26 -1.00318 -0.00276 0.00000 -0.09426 -0.09366 -1.09684 D27 1.11997 -0.00132 0.00000 -0.07221 -0.07139 1.04857 D28 -3.09761 -0.00295 0.00000 -0.06913 -0.06732 3.11825 D29 0.06425 0.00040 0.00000 -0.07666 -0.07761 -0.01336 D30 -2.99138 -0.00098 0.00000 -0.13948 -0.14009 -3.13147 D31 2.73259 0.00087 0.00000 -0.07650 -0.07700 2.65559 D32 -0.32304 -0.00051 0.00000 -0.13932 -0.13948 -0.46252 D33 -1.86870 -0.00185 0.00000 -0.09473 -0.09454 -1.96324 D34 1.35885 -0.00322 0.00000 -0.15755 -0.15702 1.20183 D35 -1.09595 0.00005 0.00000 -0.05243 -0.05241 -1.14836 D36 3.06868 0.00049 0.00000 -0.05839 -0.05850 3.01017 D37 1.02314 0.00258 0.00000 -0.04624 -0.04649 0.97665 D38 2.96244 -0.00068 0.00000 -0.05833 -0.05834 2.90410 D39 0.84389 -0.00025 0.00000 -0.06429 -0.06444 0.77945 D40 -1.20165 0.00185 0.00000 -0.05214 -0.05243 -1.25408 D41 0.84392 0.00100 0.00000 -0.03167 -0.03199 0.81193 D42 -1.27464 0.00144 0.00000 -0.03764 -0.03809 -1.31273 D43 2.96301 0.00353 0.00000 -0.02548 -0.02608 2.93693 D44 -1.17715 0.00195 0.00000 0.02877 0.02918 -1.14797 D45 1.87934 -0.00086 0.00000 0.00332 0.00349 1.88284 D46 -2.97698 0.00233 0.00000 0.02411 0.02476 -2.95222 D47 0.07951 -0.00048 0.00000 -0.00134 -0.00093 0.07858 D48 0.58746 0.00218 0.00000 0.03718 0.03792 0.62539 D49 -2.63923 -0.00063 0.00000 0.01173 0.01224 -2.62699 D50 -1.12819 -0.00177 0.00000 -0.12072 -0.12071 -1.24890 D51 3.12030 -0.00013 0.00000 -0.10099 -0.10126 3.01904 D52 1.04813 -0.00206 0.00000 -0.10322 -0.10294 0.94519 D53 -2.90461 0.00085 0.00000 -0.12221 -0.12163 -3.02624 D54 1.34388 0.00249 0.00000 -0.10247 -0.10218 1.24171 D55 -0.72829 0.00056 0.00000 -0.10470 -0.10386 -0.83214 D56 0.64748 -0.00024 0.00000 -0.11482 -0.11433 0.53315 D57 -1.38721 0.00140 0.00000 -0.09509 -0.09488 -1.48209 D58 2.82381 -0.00053 0.00000 -0.09732 -0.09656 2.72724 D59 0.06765 -0.00053 0.00000 0.01487 0.01546 0.08311 D60 3.05505 -0.00184 0.00000 0.02511 0.02551 3.08056 D61 -2.98914 0.00220 0.00000 0.03966 0.04032 -2.94882 D62 -0.00174 0.00090 0.00000 0.04990 0.05037 0.04863 D63 1.13816 -0.00155 0.00000 -0.01689 -0.01782 1.12034 D64 2.92091 -0.00036 0.00000 0.00904 0.00929 2.93020 D65 -0.57093 -0.00081 0.00000 0.01493 0.01588 -0.55505 D66 -1.84873 -0.00030 0.00000 -0.02740 -0.02812 -1.87685 D67 -0.06598 0.00089 0.00000 -0.00146 -0.00101 -0.06699 D68 2.72536 0.00044 0.00000 0.00443 0.00558 2.73094 D69 -1.35358 0.00248 0.00000 -0.07276 -0.07242 -1.42600 D70 0.78807 0.00267 0.00000 -0.07134 -0.07146 0.71661 D71 2.82085 0.00076 0.00000 -0.09674 -0.09639 2.72446 D72 0.38916 0.00058 0.00000 -0.09761 -0.09752 0.29164 D73 2.53080 0.00076 0.00000 -0.09619 -0.09656 2.43425 D74 -1.71960 -0.00114 0.00000 -0.12159 -0.12149 -1.84109 D75 -3.09109 0.00046 0.00000 -0.08943 -0.08892 3.10317 D76 -0.94945 0.00064 0.00000 -0.08801 -0.08796 -1.03741 D77 1.08333 -0.00126 0.00000 -0.11341 -0.11289 0.97044 D78 0.23015 -0.00014 0.00000 0.13654 0.13601 0.36616 D79 -1.92168 0.00100 0.00000 0.15540 0.15552 -1.76616 D80 2.34008 -0.00045 0.00000 0.14220 0.14153 2.48161 D81 2.42133 -0.00173 0.00000 0.13843 0.13785 2.55917 D82 0.26950 -0.00060 0.00000 0.15729 0.15735 0.42685 D83 -1.75192 -0.00204 0.00000 0.14408 0.14336 -1.60856 D84 -1.83444 0.00018 0.00000 0.16173 0.16217 -1.67226 D85 2.29692 0.00131 0.00000 0.18059 0.18168 2.47860 D86 0.27550 -0.00013 0.00000 0.16739 0.16769 0.44319 Item Value Threshold Converged? Maximum Force 0.018800 0.000450 NO RMS Force 0.003102 0.000300 NO Maximum Displacement 0.302109 0.001800 NO RMS Displacement 0.074221 0.001200 NO Predicted change in Energy=-7.309345D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.020846 0.072830 -0.452709 2 6 0 -0.214521 0.583920 0.969267 3 1 0 0.249124 1.141907 1.781530 4 6 0 -0.240514 -0.795539 0.826175 5 1 0 0.086736 -1.530107 1.561965 6 6 0 -1.369677 -1.121669 -0.077439 7 6 0 -1.395371 1.121469 0.258058 8 8 0 -1.838190 -2.157882 -0.521495 9 8 0 -1.922788 2.219472 0.180278 10 6 0 1.276019 1.402134 -0.374284 11 6 0 0.885400 0.703536 -1.518508 12 6 0 1.034947 -0.684962 -1.523266 13 6 0 1.464950 -1.313564 -0.370090 14 1 0 1.022437 2.463780 -0.240817 15 1 0 0.377720 1.209901 -2.351252 16 1 0 0.686408 -1.275737 -2.381458 17 1 0 1.400973 -2.407705 -0.282736 18 6 0 2.467097 0.895852 0.351246 19 1 0 2.627150 1.448117 1.314142 20 1 0 3.353767 1.133892 -0.307632 21 6 0 2.395445 -0.639408 0.577470 22 1 0 2.074989 -0.862732 1.632188 23 1 0 3.418063 -1.098150 0.460469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.355003 0.000000 3 H 3.359690 1.089076 0.000000 4 C 2.357794 1.387104 2.214982 0.000000 5 H 3.327194 2.216113 2.685933 1.089986 0.000000 6 C 1.411268 2.310630 3.346649 1.482528 2.230607 7 C 1.412818 1.479589 2.241818 2.308977 3.305703 8 O 2.239234 3.517975 4.533145 2.494947 2.905210 9 O 2.240170 2.493132 2.905573 3.512480 4.472873 10 C 3.555632 2.167098 2.402034 2.927583 3.709649 11 C 3.159111 2.722711 3.389287 3.002074 3.887974 12 C 3.325389 3.063323 3.857025 2.675612 3.336469 13 C 3.752291 2.866172 3.483825 2.146627 2.383107 14 H 3.875966 2.555043 2.536779 3.654679 4.480703 15 H 3.263513 3.430517 4.135341 3.807893 4.785978 16 H 3.587189 3.936667 4.833910 3.373230 3.996861 17 H 4.229750 3.623140 4.264702 2.554063 2.429057 18 C 4.633071 2.769535 2.650596 3.227618 3.607941 19 H 5.159171 2.990129 2.442790 3.673636 3.922364 20 H 5.480271 3.829571 3.742121 4.234038 4.611483 21 C 4.590444 2.908944 3.038015 2.652265 2.663215 22 H 4.690196 2.788211 2.715633 2.452698 2.098445 23 H 5.637981 4.035332 4.099419 3.689242 3.535198 6 7 8 9 10 6 C 0.000000 7 C 2.268235 0.000000 8 O 1.220830 3.399696 0.000000 9 O 3.396406 1.220585 4.434057 0.000000 10 C 3.668434 2.759521 4.732196 3.347827 0.000000 11 C 3.239356 2.921091 4.074272 3.615225 1.396377 12 C 2.839603 3.513226 3.380526 4.481739 2.394628 13 C 2.856147 3.808595 3.412701 4.925648 2.722266 14 H 4.313276 2.810066 5.442584 2.985189 1.099641 15 H 3.695922 3.155974 4.427215 3.566541 2.179976 16 H 3.091881 4.128855 3.257489 5.058347 3.398143 17 H 3.061460 4.535093 3.257544 5.715989 3.812986 18 C 4.356030 3.870174 5.349996 4.588277 1.483705 19 H 4.951255 4.171653 6.025948 4.752112 2.162973 20 H 5.239415 4.782726 6.151254 5.409119 2.096052 21 C 3.851964 4.192016 4.630027 5.194043 2.515322 22 H 3.854296 4.227137 4.650670 5.252641 3.129521 23 H 4.817921 5.304417 5.451191 6.293633 3.396556 11 12 13 14 15 11 C 0.000000 12 C 1.396536 0.000000 13 C 2.392370 1.381976 0.000000 14 H 2.179388 3.399912 3.805372 0.000000 15 H 1.098912 2.169796 3.387469 2.538072 0.000000 16 H 2.168364 1.098630 2.157118 4.321949 2.504914 17 H 3.387147 2.154236 1.099485 4.886349 4.291023 18 C 2.456569 2.839686 2.531036 2.212686 3.430396 19 H 3.407639 3.890504 3.437184 2.454501 4.307180 20 H 2.782851 3.187934 3.092180 2.684803 3.610958 21 C 2.911504 2.503222 1.489354 3.490633 4.008562 22 H 3.714190 3.327188 2.141148 3.960012 4.800451 23 H 3.684672 3.128126 2.133280 4.349503 4.740946 16 17 18 19 20 16 H 0.000000 17 H 2.489295 0.000000 18 C 3.918459 3.528745 0.000000 19 H 4.984307 4.349815 1.121510 0.000000 20 H 4.149924 4.044370 1.130029 1.804678 0.000000 21 C 3.475769 2.203588 1.553491 2.225789 2.201449 22 H 4.267093 2.551112 2.210697 2.397094 3.063443 23 H 3.945887 2.517129 2.211857 2.799604 2.361382 21 22 23 21 C 0.000000 22 H 1.124721 0.000000 23 H 1.126891 1.797831 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 2.099996 0.016375 0.305209 2 6 0 0.263760 0.705735 -0.998271 3 1 0 -0.218217 1.366953 -1.717003 4 6 0 0.298435 -0.680078 -1.047021 5 1 0 -0.040173 -1.308667 -1.870605 6 6 0 1.446615 -1.119609 -0.218537 7 6 0 1.456144 1.148481 -0.242374 8 8 0 1.928211 -2.203795 0.069616 9 8 0 1.980327 2.228964 -0.024167 10 6 0 -1.203392 1.320953 0.473220 11 6 0 -0.787267 0.474282 1.502715 12 6 0 -0.930792 -0.902666 1.319064 13 6 0 -1.380832 -1.369581 0.098690 14 1 0 -0.957009 2.392597 0.482426 15 1 0 -0.265380 0.864754 2.387460 16 1 0 -0.562850 -1.603477 2.080951 17 1 0 -1.313948 -2.440825 -0.139700 18 6 0 -2.406418 0.911076 -0.292359 19 1 0 -2.587818 1.589458 -1.166817 20 1 0 -3.280893 1.050045 0.409743 21 6 0 -2.332731 -0.577920 -0.729160 22 1 0 -2.032242 -0.651769 -1.810479 23 1 0 -3.350880 -1.055471 -0.657042 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2585890 0.8693030 0.6592787 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.8678406135 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\endo\JOH_endo_OST2_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999886 -0.014896 -0.001236 0.002029 Ang= -1.73 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.460359690040E-01 A.U. after 15 cycles NFock= 14 Conv=0.89D-08 -V/T= 0.9990 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 0.000138135 -0.000820511 0.004911995 2 6 0.002093863 0.020107400 0.007313470 3 1 0.001149679 0.001581308 0.003049381 4 6 0.000492625 -0.020267334 0.001711682 5 1 0.001816384 -0.002957779 0.001969690 6 6 -0.008830796 -0.004334447 -0.005967745 7 6 -0.005588603 0.005506968 -0.007611972 8 8 -0.000130578 0.000695080 -0.000868009 9 8 0.000012188 0.000484338 -0.001451241 10 6 -0.002840530 -0.001510845 -0.006301181 11 6 0.002916535 0.005708494 -0.000284451 12 6 -0.001565356 0.003104290 -0.009891246 13 6 0.004323682 -0.003031713 0.008317867 14 1 -0.000731653 0.001107240 -0.000896231 15 1 -0.002223521 0.000352832 0.000516847 16 1 -0.002423446 -0.000766622 -0.001238320 17 1 0.000442576 -0.002631658 -0.000232781 18 6 0.004339132 -0.019287954 0.004648925 19 1 -0.001788536 -0.004428377 0.000036883 20 1 0.000172165 -0.002557385 0.003147666 21 6 0.006078827 0.017066722 0.000573007 22 1 0.003397296 0.002672436 -0.000113448 23 1 -0.001250067 0.004207518 -0.001340787 ------------------------------------------------------------------- Cartesian Forces: Max 0.020267334 RMS 0.005807078 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019544363 RMS 0.003282980 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 --- -0.11200 -0.00186 0.00522 0.00644 0.00924 Eigenvalues --- 0.01203 0.01285 0.01502 0.01715 0.02238 Eigenvalues --- 0.02426 0.02698 0.03206 0.03468 0.03502 Eigenvalues --- 0.04448 0.04756 0.04862 0.05327 0.06096 Eigenvalues --- 0.06879 0.07265 0.07277 0.07824 0.08255 Eigenvalues --- 0.08602 0.09043 0.10198 0.10298 0.10995 Eigenvalues --- 0.11100 0.12836 0.13523 0.14735 0.15821 Eigenvalues --- 0.15927 0.19614 0.21802 0.22497 0.24994 Eigenvalues --- 0.25439 0.26571 0.27499 0.28773 0.29373 Eigenvalues --- 0.30039 0.33850 0.35473 0.35511 0.35722 Eigenvalues --- 0.35779 0.35804 0.35987 0.36029 0.36608 Eigenvalues --- 0.37095 0.37300 0.40699 0.54186 0.57900 Eigenvalues --- 0.73200 1.10355 1.210981000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R6 R9 R4 R12 D49 1 0.58034 0.54956 -0.16807 -0.13661 -0.13652 D68 D6 D8 R17 D14 1 0.13522 0.13408 -0.13056 -0.13008 -0.12268 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07328 -0.01062 -0.00106 -0.11200 2 R2 0.06826 -0.00587 0.00080 -0.00186 3 R3 -0.00059 -0.00409 -0.00138 0.00522 4 R4 0.00391 -0.16807 -0.00463 0.00644 5 R5 -0.00212 -0.02016 -0.00065 0.00924 6 R6 -0.49192 0.58034 -0.00187 0.01203 7 R7 -0.00067 -0.00338 0.00006 0.01285 8 R8 0.00426 -0.02109 -0.00149 0.01502 9 R9 -0.42158 0.54956 -0.00015 0.01715 10 R10 -0.00256 -0.01615 0.00027 0.02238 11 R11 -0.00254 -0.01619 -0.00020 0.02426 12 R12 0.00708 -0.13661 0.00068 0.02698 13 R13 -0.00162 0.00317 -0.00318 0.03206 14 R14 0.00006 -0.02477 0.00144 0.03468 15 R15 -0.10550 0.08752 -0.00035 0.03502 16 R16 -0.00227 0.00607 0.00099 0.04448 17 R17 0.00802 -0.13008 0.00148 0.04756 18 R18 -0.00225 0.00605 0.00014 0.04862 19 R19 -0.00160 -0.00056 -0.00039 0.05327 20 R20 0.01496 -0.03046 0.00066 0.06096 21 R21 -0.00304 0.00375 0.00004 0.06879 22 R22 -0.00394 0.00669 -0.00128 0.07265 23 R23 -0.10112 -0.00095 0.00031 0.07277 24 R24 -0.00331 0.00408 0.00051 0.07824 25 R25 -0.00368 0.00632 0.00023 0.08255 26 A1 0.05494 -0.03613 -0.00325 0.08602 27 A2 0.06189 0.03374 -0.00182 0.09043 28 A3 -0.15317 0.00748 0.00017 0.10198 29 A4 0.03338 -0.07837 0.00190 0.10298 30 A5 0.04102 0.01661 0.00389 0.10995 31 A6 0.01052 -0.00949 -0.00091 0.11100 32 A7 0.04316 -0.03406 0.00421 0.12836 33 A8 0.07194 0.02988 0.00170 0.13523 34 A9 0.03282 0.02427 -0.00077 0.14735 35 A10 0.06784 -0.03021 0.00029 0.15821 36 A11 -0.15983 0.01126 0.00028 0.15927 37 A12 -0.00269 -0.05539 0.00244 0.19614 38 A13 0.03154 -0.04097 -0.00351 0.21802 39 A14 -0.07334 -0.00323 -0.01095 0.22497 40 A15 0.07051 -0.00827 0.00024 0.24994 41 A16 0.00516 0.01189 0.00226 0.25439 42 A17 -0.08113 0.00032 0.00085 0.26571 43 A18 0.07429 -0.01311 0.01032 0.27499 44 A19 0.00897 0.01313 0.00533 0.28773 45 A20 0.01361 -0.04707 -0.00111 0.29373 46 A21 0.02099 -0.02814 0.01264 0.30039 47 A22 0.00296 -0.04453 0.02140 0.33850 48 A23 0.01671 0.01813 -0.00454 0.35473 49 A24 -0.06262 0.03710 -0.00105 0.35511 50 A25 0.02951 -0.00422 -0.00096 0.35722 51 A26 0.02617 0.01336 -0.00019 0.35779 52 A27 -0.00613 0.00995 -0.00043 0.35804 53 A28 -0.02073 -0.02585 -0.00290 0.35987 54 A29 0.02535 0.01622 -0.00062 0.36029 55 A30 -0.02018 -0.02827 -0.01642 0.36608 56 A31 -0.00563 0.00787 0.00216 0.37095 57 A32 -0.01846 -0.02376 0.01676 0.37300 58 A33 0.07343 -0.05553 -0.00018 0.40699 59 A34 -0.00903 -0.04011 0.00734 0.54186 60 A35 0.02656 0.01376 -0.00015 0.57900 61 A36 -0.07582 0.02574 0.00856 0.73200 62 A37 0.03361 -0.00006 0.00056 1.10355 63 A38 -0.00252 0.01030 0.00275 1.21098 64 A39 0.00462 -0.01297 0.000001000.00000 65 A40 0.01650 0.01923 0.000001000.00000 66 A41 0.00032 -0.00162 0.000001000.00000 67 A42 -0.01568 -0.00046 0.000001000.00000 68 A43 -0.00297 -0.01706 0.000001000.00000 69 A44 0.03078 0.00188 0.000001000.00000 70 A45 -0.00177 0.01468 0.000001000.00000 71 A46 -0.00600 -0.00689 0.000001000.00000 72 A47 -0.02040 0.00607 0.000001000.00000 73 A48 -0.00725 -0.01355 0.000001000.00000 74 A49 0.00319 -0.00246 0.000001000.00000 75 D1 -0.23565 0.01875 0.000001000.00000 76 D2 -0.13013 0.03667 0.000001000.00000 77 D3 0.22892 -0.01969 0.000001000.00000 78 D4 0.13043 -0.03524 0.000001000.00000 79 D5 0.00156 0.00070 0.000001000.00000 80 D6 -0.15966 0.13408 0.000001000.00000 81 D7 -0.08140 0.08510 0.000001000.00000 82 D8 0.15809 -0.13056 0.000001000.00000 83 D9 -0.00313 0.00282 0.000001000.00000 84 D10 0.07513 -0.04616 0.000001000.00000 85 D11 0.08755 -0.09533 0.000001000.00000 86 D12 -0.07367 0.03805 0.000001000.00000 87 D13 0.00459 -0.01093 0.000001000.00000 88 D14 -0.05375 -0.12268 0.000001000.00000 89 D15 0.07084 -0.10355 0.000001000.00000 90 D16 -0.13570 0.00773 0.000001000.00000 91 D17 -0.01111 0.02686 0.000001000.00000 92 D18 -0.09761 -0.01134 0.000001000.00000 93 D19 0.02699 0.00779 0.000001000.00000 94 D20 0.05802 0.00336 0.000001000.00000 95 D21 0.08359 0.00418 0.000001000.00000 96 D22 0.11902 -0.01568 0.000001000.00000 97 D23 -0.02559 0.00186 0.000001000.00000 98 D24 -0.00002 0.00268 0.000001000.00000 99 D25 0.03541 -0.01719 0.000001000.00000 100 D26 -0.09055 0.00018 0.000001000.00000 101 D27 -0.06498 0.00100 0.000001000.00000 102 D28 -0.02954 -0.01886 0.000001000.00000 103 D29 0.15065 -0.01277 0.000001000.00000 104 D30 0.01745 -0.03489 0.000001000.00000 105 D31 0.07863 0.11559 0.000001000.00000 106 D32 -0.05457 0.09347 0.000001000.00000 107 D33 0.05064 0.02919 0.000001000.00000 108 D34 -0.08256 0.00707 0.000001000.00000 109 D35 0.05316 -0.01152 0.000001000.00000 110 D36 0.01393 -0.00764 0.000001000.00000 111 D37 -0.02681 0.00607 0.000001000.00000 112 D38 -0.03558 -0.01769 0.000001000.00000 113 D39 -0.07480 -0.01381 0.000001000.00000 114 D40 -0.11554 -0.00010 0.000001000.00000 115 D41 0.12631 -0.01224 0.000001000.00000 116 D42 0.08708 -0.00836 0.000001000.00000 117 D43 0.04634 0.00534 0.000001000.00000 118 D44 0.03485 -0.04070 0.000001000.00000 119 D45 0.02643 -0.06842 0.000001000.00000 120 D46 -0.00385 0.01883 0.000001000.00000 121 D47 -0.01227 -0.00888 0.000001000.00000 122 D48 0.03096 -0.10881 0.000001000.00000 123 D49 0.02254 -0.13652 0.000001000.00000 124 D50 -0.00117 0.01044 0.000001000.00000 125 D51 -0.00293 0.01460 0.000001000.00000 126 D52 -0.01116 0.03268 0.000001000.00000 127 D53 -0.00395 0.08018 0.000001000.00000 128 D54 -0.00571 0.08434 0.000001000.00000 129 D55 -0.01393 0.10242 0.000001000.00000 130 D56 0.03142 -0.04726 0.000001000.00000 131 D57 0.02966 -0.04310 0.000001000.00000 132 D58 0.02143 -0.02503 0.000001000.00000 133 D59 -0.00393 0.01002 0.000001000.00000 134 D60 -0.00796 -0.02210 0.000001000.00000 135 D61 0.00347 0.03512 0.000001000.00000 136 D62 -0.00055 0.00300 0.000001000.00000 137 D63 -0.07397 0.04219 0.000001000.00000 138 D64 0.00811 -0.03479 0.000001000.00000 139 D65 -0.03867 0.09998 0.000001000.00000 140 D66 -0.06870 0.07744 0.000001000.00000 141 D67 0.01337 0.00045 0.000001000.00000 142 D68 -0.03341 0.13522 0.000001000.00000 143 D69 0.08067 -0.04694 0.000001000.00000 144 D70 0.07427 -0.02735 0.000001000.00000 145 D71 0.07387 -0.02619 0.000001000.00000 146 D72 0.04404 -0.09657 0.000001000.00000 147 D73 0.03764 -0.07698 0.000001000.00000 148 D74 0.03724 -0.07582 0.000001000.00000 149 D75 -0.00106 0.03518 0.000001000.00000 150 D76 -0.00746 0.05477 0.000001000.00000 151 D77 -0.00786 0.05593 0.000001000.00000 152 D78 -0.01216 -0.00211 0.000001000.00000 153 D79 -0.01658 -0.02671 0.000001000.00000 154 D80 -0.00399 -0.01924 0.000001000.00000 155 D81 -0.01489 0.02609 0.000001000.00000 156 D82 -0.01932 0.00148 0.000001000.00000 157 D83 -0.00673 0.00895 0.000001000.00000 158 D84 -0.02577 0.01309 0.000001000.00000 159 D85 -0.03019 -0.01151 0.000001000.00000 160 D86 -0.01760 -0.00404 0.000001000.00000 RFO step: Lambda0=1.008055240D-05 Lambda=-7.66529548D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06554465 RMS(Int)= 0.00349435 Iteration 2 RMS(Cart)= 0.00446908 RMS(Int)= 0.00103981 Iteration 3 RMS(Cart)= 0.00002611 RMS(Int)= 0.00103950 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00103950 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66691 0.00268 0.00000 -0.00094 -0.00063 2.66628 R2 2.66984 0.00253 0.00000 0.00256 0.00271 2.67255 R3 2.05806 0.00357 0.00000 0.00953 0.00953 2.06758 R4 2.62125 0.01954 0.00000 0.06278 0.06220 2.68344 R5 2.79602 0.00826 0.00000 0.01799 0.01778 2.81380 R6 4.09522 0.00159 0.00000 0.04593 0.04542 4.14064 R7 2.05978 0.00387 0.00000 0.01141 0.01141 2.07118 R8 2.80157 0.00907 0.00000 0.02371 0.02376 2.82533 R9 4.05654 0.00503 0.00000 0.03763 0.03791 4.09444 R10 2.30703 -0.00022 0.00000 -0.00141 -0.00141 2.30562 R11 2.30657 0.00052 0.00000 -0.00078 -0.00078 2.30579 R12 2.63877 -0.00241 0.00000 -0.01606 -0.01562 2.62315 R13 2.07802 0.00113 0.00000 0.00210 0.00210 2.08012 R14 2.80380 0.00940 0.00000 0.04335 0.04337 2.84717 R15 2.63907 0.00126 0.00000 0.01067 0.01095 2.65002 R16 2.07664 0.00080 0.00000 0.00125 0.00125 2.07789 R17 2.61156 0.01178 0.00000 0.04381 0.04359 2.65515 R18 2.07611 0.00215 0.00000 0.00530 0.00530 2.08142 R19 2.07773 0.00257 0.00000 0.00712 0.00712 2.08484 R20 2.81447 0.00697 0.00000 0.03884 0.03862 2.85310 R21 2.11935 -0.00240 0.00000 -0.00777 -0.00777 2.11158 R22 2.13545 -0.00224 0.00000 -0.00450 -0.00450 2.13095 R23 2.93567 -0.01889 0.00000 -0.10306 -0.10271 2.83297 R24 2.12541 -0.00160 0.00000 -0.00452 -0.00452 2.12089 R25 2.12952 -0.00271 0.00000 -0.00723 -0.00723 2.12229 A1 1.86521 0.00790 0.00000 0.03378 0.02790 1.89311 A2 2.20737 -0.00018 0.00000 0.00216 0.00283 2.21020 A3 2.10846 0.00155 0.00000 0.00844 0.00939 2.11785 A4 1.54693 0.00034 0.00000 -0.00180 -0.00191 1.54503 A5 1.87210 -0.00109 0.00000 0.00104 -0.00124 1.87086 A6 1.90119 -0.00200 0.00000 -0.00455 -0.00557 1.89562 A7 1.68479 0.00138 0.00000 -0.01945 -0.01719 1.66760 A8 2.20800 0.00059 0.00000 0.00916 0.00912 2.21712 A9 1.87121 -0.00183 0.00000 -0.00781 -0.00877 1.86245 A10 1.85729 -0.00340 0.00000 -0.03419 -0.03420 1.82309 A11 2.08503 0.00108 0.00000 -0.01624 -0.01619 2.06884 A12 1.54582 0.00015 0.00000 0.00579 0.00642 1.55224 A13 1.78479 0.00411 0.00000 0.06166 0.06270 1.84749 A14 1.90425 -0.00236 0.00000 -0.00403 -0.00840 1.89585 A15 2.03154 0.00019 0.00000 0.00021 0.00135 2.03289 A16 2.34719 0.00218 0.00000 0.00509 0.00634 2.35352 A17 1.90233 -0.00231 0.00000 -0.00190 -0.00625 1.89607 A18 2.03123 0.00035 0.00000 -0.00248 -0.00046 2.03077 A19 2.34944 0.00194 0.00000 0.00486 0.00690 2.35633 A20 1.69787 0.00337 0.00000 0.02076 0.02143 1.71929 A21 1.70183 -0.00191 0.00000 -0.00844 -0.00766 1.69416 A22 1.69124 -0.00145 0.00000 0.01870 0.01704 1.70828 A23 2.11525 -0.00207 0.00000 -0.01376 -0.01421 2.10105 A24 2.04266 -0.00047 0.00000 -0.01789 -0.01796 2.02471 A25 2.04340 0.00252 0.00000 0.01862 0.01878 2.06219 A26 2.06037 -0.00045 0.00000 -0.01348 -0.01384 2.04653 A27 2.11724 -0.00033 0.00000 0.00232 0.00065 2.11790 A28 2.10021 0.00079 0.00000 0.00252 0.00100 2.10121 A29 2.07455 -0.00152 0.00000 -0.00874 -0.00873 2.06582 A30 2.09825 0.00034 0.00000 -0.00239 -0.00266 2.09559 A31 2.10127 0.00126 0.00000 0.00761 0.00751 2.10878 A32 1.67905 -0.00004 0.00000 -0.00913 -0.00953 1.66952 A33 1.72100 -0.00144 0.00000 0.03261 0.03307 1.75408 A34 1.60338 0.00242 0.00000 0.02174 0.02176 1.62515 A35 2.09536 0.00002 0.00000 -0.00586 -0.00592 2.08945 A36 2.11694 -0.00216 0.00000 -0.00406 -0.00479 2.11214 A37 2.02223 0.00182 0.00000 -0.00465 -0.00498 2.01725 A38 1.94591 0.00047 0.00000 0.02124 0.02214 1.96804 A39 1.84720 -0.00003 0.00000 0.00880 0.00897 1.85616 A40 1.95132 0.00472 0.00000 0.00549 0.00376 1.95507 A41 1.85969 0.00140 0.00000 0.00636 0.00560 1.86529 A42 1.94788 -0.00360 0.00000 -0.01581 -0.01593 1.93195 A43 1.90633 -0.00304 0.00000 -0.02600 -0.02502 1.88131 A44 1.96439 0.00069 0.00000 -0.00609 -0.00722 1.95717 A45 1.90576 0.00159 0.00000 0.02130 0.02125 1.92702 A46 1.89297 0.00178 0.00000 0.02374 0.02427 1.91724 A47 1.92403 -0.00155 0.00000 -0.01997 -0.01966 1.90437 A48 1.92339 -0.00287 0.00000 -0.01547 -0.01503 1.90836 A49 1.84948 0.00042 0.00000 -0.00235 -0.00316 1.84631 D1 -0.06937 0.00123 0.00000 0.16855 0.16972 0.10035 D2 3.05352 0.00173 0.00000 0.22596 0.22762 -3.00205 D3 0.12304 -0.00182 0.00000 -0.17673 -0.17813 -0.05508 D4 -3.00038 -0.00092 0.00000 -0.19919 -0.20108 3.08172 D5 0.14388 -0.00010 0.00000 0.04992 0.05011 0.19399 D6 2.76979 -0.00021 0.00000 0.01431 0.01340 2.78318 D7 -1.61367 0.00220 0.00000 0.06591 0.06556 -1.54811 D8 -2.53903 -0.00112 0.00000 0.02144 0.02224 -2.51679 D9 0.08688 -0.00123 0.00000 -0.01418 -0.01447 0.07240 D10 1.98661 0.00118 0.00000 0.03742 0.03768 2.02429 D11 1.93870 -0.00141 0.00000 0.04481 0.04435 1.98305 D12 -1.71857 -0.00152 0.00000 0.00920 0.00763 -1.71094 D13 0.18116 0.00089 0.00000 0.06080 0.05979 0.24095 D14 -2.84754 0.00195 0.00000 0.09625 0.09550 -2.75204 D15 0.27119 0.00077 0.00000 0.12438 0.12443 0.39562 D16 -0.13338 0.00241 0.00000 0.12096 0.11972 -0.01366 D17 2.98535 0.00123 0.00000 0.14909 0.14865 3.13400 D18 1.82453 0.00050 0.00000 0.10889 0.10698 1.93151 D19 -1.33992 -0.00067 0.00000 0.13702 0.13591 -1.20401 D20 3.07700 0.00153 0.00000 -0.03501 -0.03496 3.04204 D21 -1.06077 -0.00026 0.00000 -0.04630 -0.04644 -1.10721 D22 1.00891 0.00162 0.00000 -0.02484 -0.02501 0.98390 D23 0.83692 0.00207 0.00000 -0.03550 -0.03592 0.80101 D24 2.98234 0.00028 0.00000 -0.04679 -0.04740 2.93494 D25 -1.23117 0.00216 0.00000 -0.02534 -0.02597 -1.25714 D26 -1.09684 0.00319 0.00000 -0.02751 -0.02632 -1.12316 D27 1.04857 0.00140 0.00000 -0.03880 -0.03780 1.01078 D28 3.11825 0.00328 0.00000 -0.01734 -0.01637 3.10188 D29 -0.01336 -0.00016 0.00000 -0.09645 -0.09495 -0.10831 D30 -3.13147 -0.00073 0.00000 -0.16842 -0.16792 2.98379 D31 2.65559 -0.00034 0.00000 -0.12041 -0.11934 2.53625 D32 -0.46252 -0.00092 0.00000 -0.19239 -0.19231 -0.65483 D33 -1.96324 0.00254 0.00000 -0.08174 -0.08005 -2.04329 D34 1.20183 0.00196 0.00000 -0.15371 -0.15302 1.04881 D35 -1.14836 -0.00026 0.00000 -0.06029 -0.05957 -1.20793 D36 3.01017 0.00005 0.00000 -0.05920 -0.05840 2.95177 D37 0.97665 -0.00209 0.00000 -0.06215 -0.06228 0.91437 D38 2.90410 -0.00026 0.00000 -0.06532 -0.06490 2.83920 D39 0.77945 0.00004 0.00000 -0.06424 -0.06373 0.71571 D40 -1.25408 -0.00210 0.00000 -0.06718 -0.06761 -1.32169 D41 0.81193 -0.00181 0.00000 -0.05592 -0.05723 0.75470 D42 -1.31273 -0.00150 0.00000 -0.05484 -0.05606 -1.36879 D43 2.93693 -0.00364 0.00000 -0.05778 -0.05994 2.87699 D44 -1.14797 -0.00205 0.00000 0.00368 0.00454 -1.14343 D45 1.88284 -0.00194 0.00000 -0.08502 -0.08419 1.79865 D46 -2.95222 -0.00138 0.00000 0.00405 0.00394 -2.94829 D47 0.07858 -0.00127 0.00000 -0.08465 -0.08479 -0.00621 D48 0.62539 -0.00199 0.00000 0.03228 0.03116 0.65654 D49 -2.62699 -0.00188 0.00000 -0.05642 -0.05757 -2.68457 D50 -1.24890 0.00317 0.00000 -0.06399 -0.06444 -1.31335 D51 3.01904 0.00129 0.00000 -0.08721 -0.08802 2.93103 D52 0.94519 0.00241 0.00000 -0.06422 -0.06534 0.87985 D53 -3.02624 0.00021 0.00000 -0.09389 -0.09378 -3.12001 D54 1.24171 -0.00166 0.00000 -0.11711 -0.11735 1.12436 D55 -0.83214 -0.00055 0.00000 -0.09412 -0.09467 -0.92681 D56 0.53315 0.00076 0.00000 -0.05906 -0.05907 0.47408 D57 -1.48209 -0.00111 0.00000 -0.08228 -0.08264 -1.56473 D58 2.72724 0.00000 0.00000 -0.05929 -0.05996 2.66728 D59 0.08311 -0.00097 0.00000 -0.00732 -0.00775 0.07536 D60 3.08056 -0.00023 0.00000 -0.03430 -0.03471 3.04585 D61 -2.94882 -0.00101 0.00000 0.08049 0.08009 -2.86872 D62 0.04863 -0.00027 0.00000 0.05350 0.05314 0.10177 D63 1.12034 0.00298 0.00000 0.03577 0.03515 1.15549 D64 2.93020 0.00126 0.00000 0.06717 0.06679 2.99699 D65 -0.55505 0.00052 0.00000 0.01644 0.01618 -0.53887 D66 -1.87685 0.00231 0.00000 0.06365 0.06319 -1.81366 D67 -0.06699 0.00059 0.00000 0.09505 0.09483 0.02784 D68 2.73094 -0.00014 0.00000 0.04432 0.04422 2.77516 D69 -1.42600 -0.00103 0.00000 -0.06387 -0.06324 -1.48924 D70 0.71661 -0.00139 0.00000 -0.07828 -0.07818 0.63843 D71 2.72446 0.00090 0.00000 -0.05693 -0.05636 2.66809 D72 0.29164 0.00016 0.00000 -0.06165 -0.06165 0.22999 D73 2.43425 -0.00021 0.00000 -0.07606 -0.07659 2.35766 D74 -1.84109 0.00208 0.00000 -0.05471 -0.05478 -1.89587 D75 3.10317 -0.00085 0.00000 -0.11061 -0.11045 2.99272 D76 -1.03741 -0.00122 0.00000 -0.12501 -0.12539 -1.16280 D77 0.97044 0.00108 0.00000 -0.10367 -0.10358 0.86686 D78 0.36616 -0.00116 0.00000 0.08864 0.08821 0.45438 D79 -1.76616 -0.00257 0.00000 0.07988 0.07999 -1.68617 D80 2.48161 -0.00045 0.00000 0.10390 0.10369 2.58530 D81 2.55917 0.00032 0.00000 0.10879 0.10804 2.66721 D82 0.42685 -0.00109 0.00000 0.10003 0.09981 0.52666 D83 -1.60856 0.00104 0.00000 0.12406 0.12351 -1.48505 D84 -1.67226 -0.00203 0.00000 0.09079 0.09057 -1.58170 D85 2.47860 -0.00343 0.00000 0.08203 0.08234 2.56094 D86 0.44319 -0.00131 0.00000 0.10605 0.10604 0.54923 Item Value Threshold Converged? Maximum Force 0.019544 0.000450 NO RMS Force 0.003283 0.000300 NO Maximum Displacement 0.310072 0.001800 NO RMS Displacement 0.065728 0.001200 NO Predicted change in Energy=-5.544155D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.132057 0.082289 -0.313642 2 6 0 -0.227211 0.556389 0.993998 3 1 0 0.267002 1.090393 1.811118 4 6 0 -0.276368 -0.850620 0.808645 5 1 0 0.019807 -1.622013 1.528716 6 6 0 -1.434895 -1.124867 -0.095747 7 6 0 -1.406879 1.134166 0.292807 8 8 0 -1.852098 -2.108045 -0.685578 9 8 0 -1.851349 2.259561 0.135480 10 6 0 1.264003 1.390724 -0.377580 11 6 0 0.891005 0.707427 -1.526853 12 6 0 1.057202 -0.685019 -1.528646 13 6 0 1.498231 -1.306105 -0.348013 14 1 0 0.991767 2.449144 -0.246110 15 1 0 0.315171 1.199930 -2.323667 16 1 0 0.693653 -1.283092 -2.379120 17 1 0 1.505918 -2.407187 -0.279279 18 6 0 2.496782 0.881428 0.323056 19 1 0 2.734676 1.455747 1.251573 20 1 0 3.355851 1.041170 -0.389737 21 6 0 2.411063 -0.586421 0.615453 22 1 0 2.058168 -0.730852 1.671021 23 1 0 3.439875 -1.034793 0.573206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.358629 0.000000 3 H 3.359519 1.094117 0.000000 4 C 2.360811 1.420016 2.251163 0.000000 5 H 3.305971 2.256629 2.738248 1.096024 0.000000 6 C 1.410935 2.339372 3.382301 1.495098 2.236557 7 C 1.414252 1.488996 2.260324 2.341691 3.340572 8 O 2.239258 3.544071 4.577563 2.509332 2.939958 9 O 2.240763 2.505129 2.943150 3.550625 4.528680 10 C 3.639961 2.191132 2.423759 2.967069 3.776052 11 C 3.316864 2.761867 3.417323 3.040530 3.939768 12 C 3.498052 3.091042 3.864004 2.696065 3.361786 13 C 3.886877 2.871764 3.452676 2.166686 2.409906 14 H 3.919801 2.570272 2.569762 3.689054 4.546321 15 H 3.358310 3.422750 4.136516 3.790257 4.784501 16 H 3.757007 3.950899 4.834621 3.360033 3.979964 17 H 4.408348 3.661660 4.258842 2.604424 2.468576 18 C 4.740270 2.824172 2.688849 3.305473 3.722397 19 H 5.293522 3.106117 2.556558 3.818625 4.113384 20 H 5.571569 3.871443 3.793043 4.267085 4.679979 21 C 4.685119 2.899966 2.972931 2.707289 2.761269 22 H 4.707236 2.708931 2.558287 2.491605 2.229200 23 H 5.751591 4.019509 4.014469 3.728246 3.599263 6 7 8 9 10 6 C 0.000000 7 C 2.292375 0.000000 8 O 1.220082 3.415756 0.000000 9 O 3.417784 1.220172 4.444110 0.000000 10 C 3.700226 2.765655 4.695352 3.274680 0.000000 11 C 3.288643 2.962016 4.019856 3.562721 1.388110 12 C 2.908128 3.563540 3.346609 4.460890 2.382526 13 C 2.949527 3.847757 3.461469 4.916038 2.707143 14 H 4.322598 2.788029 5.389682 2.874868 1.100750 15 H 3.664838 3.133004 4.280548 3.444420 2.173462 16 H 3.125627 4.170679 3.166936 5.034942 3.388326 17 H 3.213473 4.620914 3.395709 5.763836 3.806877 18 C 4.433813 3.911951 5.372807 4.565159 1.506657 19 H 5.085288 4.263229 6.123044 4.787839 2.195734 20 H 5.265871 4.812288 6.093260 5.373571 2.120888 21 C 3.948053 4.200143 4.709838 5.147635 2.492181 22 H 3.934234 4.169450 4.768690 5.156043 3.054267 23 H 4.921280 5.317333 5.544492 6.248314 3.394341 11 12 13 14 15 11 C 0.000000 12 C 1.402330 0.000000 13 C 2.410953 1.405044 0.000000 14 H 2.164263 3.387058 3.790618 0.000000 15 H 1.099571 2.176167 3.403388 2.516855 0.000000 16 H 2.174275 1.101437 2.184782 4.309083 2.512314 17 H 3.411067 2.174426 1.103252 4.883585 4.313779 18 C 2.455800 2.820452 2.496545 2.246498 3.444707 19 H 3.417419 3.889269 3.422761 2.503522 4.324556 20 H 2.734937 3.092027 2.993692 2.755343 3.607080 21 C 2.928155 2.537681 1.509793 3.459964 4.027684 22 H 3.695580 3.352895 2.172773 3.863286 4.766916 23 H 3.733941 3.196444 2.166157 4.336165 4.811407 16 17 18 19 20 16 H 0.000000 17 H 2.516485 0.000000 18 C 3.903610 3.487063 0.000000 19 H 4.984871 4.333083 1.117399 0.000000 20 H 4.055507 3.914795 1.127649 1.803228 0.000000 21 C 3.521692 2.221491 1.499141 2.163290 2.133562 22 H 4.309352 2.630351 2.146821 2.326975 3.011772 23 H 4.039754 2.519997 2.150327 2.675869 2.289966 21 22 23 21 C 0.000000 22 H 1.122328 0.000000 23 H 1.123066 1.790725 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 2.203050 0.055593 0.153730 2 6 0 0.260077 0.698403 -1.018780 3 1 0 -0.261012 1.345689 -1.730525 4 6 0 0.330370 -0.719356 -1.057035 5 1 0 0.024960 -1.373380 -1.881805 6 6 0 1.514702 -1.113417 -0.233996 7 6 0 1.450412 1.177866 -0.263580 8 8 0 1.958261 -2.170028 0.184846 9 8 0 1.885578 2.271662 0.057451 10 6 0 -1.205323 1.285141 0.500892 11 6 0 -0.795190 0.436675 1.520081 12 6 0 -0.945016 -0.941388 1.307887 13 6 0 -1.408722 -1.377312 0.055251 14 1 0 -0.948905 2.355204 0.530307 15 1 0 -0.205018 0.807621 2.370464 16 1 0 -0.552943 -1.659184 2.045593 17 1 0 -1.405301 -2.454148 -0.184702 18 6 0 -2.449533 0.872400 -0.241807 19 1 0 -2.717714 1.580870 -1.063225 20 1 0 -3.291957 0.905555 0.507070 21 6 0 -2.354164 -0.530295 -0.762169 22 1 0 -2.026634 -0.502671 -1.835286 23 1 0 -3.376258 -0.995676 -0.766570 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2563151 0.8502876 0.6496378 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.9978360776 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\endo\JOH_endo_OST2_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999967 -0.004636 -0.000584 -0.006721 Ang= -0.94 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.451900730401E-01 A.U. after 16 cycles NFock= 15 Conv=0.35D-08 -V/T= 0.9990 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 0.001989018 0.001085661 -0.001647477 2 6 -0.001815799 -0.010017785 -0.003261391 3 1 -0.001243080 -0.001749005 -0.001132622 4 6 -0.001109093 0.010618653 0.000862812 5 1 0.002608980 0.002510019 -0.001709707 6 6 0.003649959 0.006909131 0.000253952 7 6 0.002169049 -0.008112106 0.000072647 8 8 -0.001959780 0.000467772 0.002726934 9 8 -0.000681824 -0.000565519 0.000412225 10 6 0.012415028 0.003529850 0.006103944 11 6 -0.005687502 -0.008998226 -0.000449638 12 6 0.003979237 -0.003055160 0.010729649 13 6 0.003113584 0.007910300 -0.004251448 14 1 0.000844209 -0.000189420 0.001705306 15 1 0.000706438 0.000142114 -0.001045663 16 1 0.000266704 -0.000274662 0.001581176 17 1 -0.001648855 0.001856460 0.000599484 18 6 -0.005998598 0.014381639 -0.007700324 19 1 -0.003238267 0.001715591 0.000959791 20 1 0.000771212 0.003331047 0.000342289 21 6 -0.008198875 -0.016324591 -0.003358128 22 1 -0.000687897 -0.003160041 0.000868717 23 1 -0.000243847 -0.002011722 -0.002662528 ------------------------------------------------------------------- Cartesian Forces: Max 0.016324591 RMS 0.004906354 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014813109 RMS 0.002744759 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 --- -0.11227 -0.00006 0.00525 0.00655 0.00954 Eigenvalues --- 0.01222 0.01293 0.01550 0.01722 0.02289 Eigenvalues --- 0.02449 0.02713 0.03200 0.03474 0.03588 Eigenvalues --- 0.04477 0.04756 0.04875 0.05426 0.05998 Eigenvalues --- 0.06867 0.07164 0.07235 0.07813 0.08241 Eigenvalues --- 0.08621 0.08998 0.10010 0.10266 0.11000 Eigenvalues --- 0.11111 0.12791 0.13700 0.14727 0.15680 Eigenvalues --- 0.15807 0.19456 0.21855 0.22629 0.24985 Eigenvalues --- 0.25271 0.26592 0.27676 0.28858 0.29397 Eigenvalues --- 0.30375 0.34220 0.35499 0.35511 0.35722 Eigenvalues --- 0.35779 0.35804 0.35993 0.36030 0.36823 Eigenvalues --- 0.37095 0.37689 0.40686 0.54377 0.58027 Eigenvalues --- 0.73367 1.10355 1.211221000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R6 R9 R4 R12 D49 1 0.58223 0.55002 -0.16511 -0.13797 -0.13705 D68 D6 D8 R17 D14 1 0.13673 0.13402 -0.13231 -0.13044 -0.11748 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07624 -0.01073 0.00253 -0.11227 2 R2 0.07167 -0.00573 -0.00309 -0.00006 3 R3 -0.00023 -0.00405 0.00026 0.00525 4 R4 -0.00613 -0.16511 -0.00043 0.00655 5 R5 -0.00460 -0.01993 0.00120 0.00954 6 R6 -0.47585 0.58223 -0.00004 0.01222 7 R7 -0.00026 -0.00330 -0.00053 0.01293 8 R8 0.00336 -0.02143 0.00060 0.01550 9 R9 -0.40245 0.55002 0.00097 0.01722 10 R10 -0.00057 -0.01611 -0.00190 0.02289 11 R11 -0.00057 -0.01615 -0.00138 0.02449 12 R12 0.00155 -0.13797 -0.00002 0.02713 13 R13 -0.00039 0.00322 -0.00010 0.03200 14 R14 -0.00622 -0.02365 0.00064 0.03474 15 R15 -0.10322 0.08655 -0.00148 0.03588 16 R16 -0.00053 0.00609 0.00011 0.04477 17 R17 -0.00028 -0.13044 0.00102 0.04756 18 R18 -0.00056 0.00607 0.00044 0.04875 19 R19 -0.00043 -0.00047 0.00110 0.05426 20 R20 0.01217 -0.03205 0.00054 0.05998 21 R21 -0.00061 0.00366 0.00117 0.06867 22 R22 -0.00085 0.00668 0.00084 0.07164 23 R23 -0.10670 -0.00306 0.00198 0.07235 24 R24 -0.00070 0.00406 0.00066 0.07813 25 R25 -0.00076 0.00625 0.00086 0.08241 26 A1 0.07426 -0.03611 0.00292 0.08621 27 A2 0.06882 0.03368 0.00115 0.08998 28 A3 -0.16054 0.00633 -0.00168 0.10010 29 A4 0.02537 -0.08102 -0.00359 0.10266 30 A5 0.05130 0.01483 -0.00023 0.11000 31 A6 0.00996 -0.00770 -0.00132 0.11111 32 A7 0.03338 -0.03332 0.00010 0.12791 33 A8 0.07941 0.02964 -0.00099 0.13700 34 A9 0.03873 0.02495 -0.00171 0.14727 35 A10 0.06562 -0.02935 -0.00018 0.15680 36 A11 -0.16712 0.01476 -0.00113 0.15807 37 A12 -0.00902 -0.05500 -0.00165 0.19456 38 A13 0.02944 -0.04174 0.00517 0.21855 39 A14 -0.06578 -0.00552 0.00683 0.22629 40 A15 0.06180 -0.00737 0.00019 0.24985 41 A16 -0.00125 0.01209 0.00086 0.25271 42 A17 -0.07552 -0.00043 -0.00657 0.26592 43 A18 0.06853 -0.01283 -0.00739 0.27676 44 A19 0.00640 0.01319 -0.00741 0.28858 45 A20 0.00869 -0.04966 0.00065 0.29397 46 A21 0.01351 -0.02733 0.01321 0.30375 47 A22 -0.00106 -0.04329 -0.01243 0.34220 48 A23 0.02128 0.01869 0.00351 0.35499 49 A24 -0.06220 0.04015 0.00046 0.35511 50 A25 0.03119 -0.00391 0.00026 0.35722 51 A26 0.02899 0.01187 -0.00010 0.35779 52 A27 -0.00654 0.00886 -0.00009 0.35804 53 A28 -0.02406 -0.02588 0.00153 0.35993 54 A29 0.02774 0.01581 0.00110 0.36030 55 A30 -0.02284 -0.02847 0.00836 0.36823 56 A31 -0.00595 0.00746 -0.00023 0.37095 57 A32 -0.02466 -0.02338 -0.01611 0.37689 58 A33 0.06786 -0.05382 0.00071 0.40686 59 A34 -0.01520 -0.04184 -0.01030 0.54377 60 A35 0.03145 0.01446 -0.00069 0.58027 61 A36 -0.07564 0.02717 -0.01039 0.73367 62 A37 0.03254 0.00356 0.00048 1.10355 63 A38 -0.00223 0.00997 -0.00391 1.21122 64 A39 0.00454 -0.01284 0.000001000.00000 65 A40 0.01764 0.02124 0.000001000.00000 66 A41 -0.00105 -0.00148 0.000001000.00000 67 A42 -0.01476 -0.00249 0.000001000.00000 68 A43 -0.00432 -0.01747 0.000001000.00000 69 A44 0.03410 -0.00058 0.000001000.00000 70 A45 -0.00081 0.01577 0.000001000.00000 71 A46 -0.00750 -0.00579 0.000001000.00000 72 A47 -0.02209 0.00584 0.000001000.00000 73 A48 -0.00777 -0.01280 0.000001000.00000 74 A49 0.00191 -0.00274 0.000001000.00000 75 D1 -0.25340 0.02259 0.000001000.00000 76 D2 -0.14183 0.03942 0.000001000.00000 77 D3 0.24937 -0.02443 0.000001000.00000 78 D4 0.14592 -0.03781 0.000001000.00000 79 D5 0.00853 0.00043 0.000001000.00000 80 D6 -0.14024 0.13402 0.000001000.00000 81 D7 -0.06393 0.08478 0.000001000.00000 82 D8 0.14861 -0.13231 0.000001000.00000 83 D9 -0.00016 0.00128 0.000001000.00000 84 D10 0.07615 -0.04795 0.000001000.00000 85 D11 0.08610 -0.09793 0.000001000.00000 86 D12 -0.06267 0.03566 0.000001000.00000 87 D13 0.01364 -0.01358 0.000001000.00000 88 D14 -0.08436 -0.11748 0.000001000.00000 89 D15 0.04659 -0.10041 0.000001000.00000 90 D16 -0.15084 0.01476 0.000001000.00000 91 D17 -0.01989 0.03183 0.000001000.00000 92 D18 -0.11622 -0.00248 0.000001000.00000 93 D19 0.01473 0.01458 0.000001000.00000 94 D20 0.05840 0.00105 0.000001000.00000 95 D21 0.08607 0.00153 0.000001000.00000 96 D22 0.12119 -0.01843 0.000001000.00000 97 D23 -0.02869 -0.00039 0.000001000.00000 98 D24 -0.00103 0.00009 0.000001000.00000 99 D25 0.03409 -0.01986 0.000001000.00000 100 D26 -0.09951 -0.00150 0.000001000.00000 101 D27 -0.07184 -0.00101 0.000001000.00000 102 D28 -0.03672 -0.02097 0.000001000.00000 103 D29 0.15987 -0.01717 0.000001000.00000 104 D30 0.02054 -0.03922 0.000001000.00000 105 D31 0.11074 0.10817 0.000001000.00000 106 D32 -0.02859 0.08612 0.000001000.00000 107 D33 0.05722 0.02333 0.000001000.00000 108 D34 -0.08211 0.00129 0.000001000.00000 109 D35 0.04874 -0.01446 0.000001000.00000 110 D36 0.00716 -0.01060 0.000001000.00000 111 D37 -0.03320 0.00387 0.000001000.00000 112 D38 -0.04338 -0.02306 0.000001000.00000 113 D39 -0.08496 -0.01920 0.000001000.00000 114 D40 -0.12533 -0.00473 0.000001000.00000 115 D41 0.13065 -0.01538 0.000001000.00000 116 D42 0.08907 -0.01153 0.000001000.00000 117 D43 0.04871 0.00294 0.000001000.00000 118 D44 0.03005 -0.03975 0.000001000.00000 119 D45 0.01839 -0.07164 0.000001000.00000 120 D46 0.00210 0.01916 0.000001000.00000 121 D47 -0.00956 -0.01274 0.000001000.00000 122 D48 0.01686 -0.10516 0.000001000.00000 123 D49 0.00521 -0.13705 0.000001000.00000 124 D50 -0.00731 0.00741 0.000001000.00000 125 D51 -0.00763 0.01176 0.000001000.00000 126 D52 -0.01474 0.02915 0.000001000.00000 127 D53 -0.00053 0.07689 0.000001000.00000 128 D54 -0.00086 0.08124 0.000001000.00000 129 D55 -0.00796 0.09863 0.000001000.00000 130 D56 0.01588 -0.05045 0.000001000.00000 131 D57 0.01556 -0.04610 0.000001000.00000 132 D58 0.00846 -0.02870 0.000001000.00000 133 D59 -0.00173 0.00945 0.000001000.00000 134 D60 -0.00908 -0.02361 0.000001000.00000 135 D61 0.00779 0.03689 0.000001000.00000 136 D62 0.00043 0.00383 0.000001000.00000 137 D63 -0.07052 0.04068 0.000001000.00000 138 D64 0.00253 -0.03358 0.000001000.00000 139 D65 -0.02414 0.09976 0.000001000.00000 140 D66 -0.06142 0.07765 0.000001000.00000 141 D67 0.01163 0.00339 0.000001000.00000 142 D68 -0.01504 0.13673 0.000001000.00000 143 D69 0.07287 -0.04801 0.000001000.00000 144 D70 0.06755 -0.02971 0.000001000.00000 145 D71 0.06495 -0.02723 0.000001000.00000 146 D72 0.02355 -0.09734 0.000001000.00000 147 D73 0.01823 -0.07905 0.000001000.00000 148 D74 0.01563 -0.07657 0.000001000.00000 149 D75 -0.00103 0.03285 0.000001000.00000 150 D76 -0.00635 0.05115 0.000001000.00000 151 D77 -0.00895 0.05363 0.000001000.00000 152 D78 0.00135 0.00092 0.000001000.00000 153 D79 -0.00496 -0.02286 0.000001000.00000 154 D80 0.00921 -0.01578 0.000001000.00000 155 D81 0.00042 0.02864 0.000001000.00000 156 D82 -0.00588 0.00486 0.000001000.00000 157 D83 0.00829 0.01193 0.000001000.00000 158 D84 -0.01144 0.01532 0.000001000.00000 159 D85 -0.01774 -0.00846 0.000001000.00000 160 D86 -0.00357 -0.00138 0.000001000.00000 RFO step: Lambda0=5.696258141D-05 Lambda=-5.71583145D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05040915 RMS(Int)= 0.00151046 Iteration 2 RMS(Cart)= 0.00184179 RMS(Int)= 0.00034402 Iteration 3 RMS(Cart)= 0.00000188 RMS(Int)= 0.00034402 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00034402 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66628 -0.00493 0.00000 -0.00271 -0.00261 2.66367 R2 2.67255 -0.00590 0.00000 -0.00512 -0.00493 2.66762 R3 2.06758 -0.00226 0.00000 -0.00327 -0.00327 2.06431 R4 2.68344 -0.01285 0.00000 -0.01625 -0.01654 2.66690 R5 2.81380 -0.00334 0.00000 -0.00195 -0.00193 2.81187 R6 4.14064 -0.00136 0.00000 -0.02687 -0.02715 4.11349 R7 2.07118 -0.00218 0.00000 -0.00389 -0.00389 2.06730 R8 2.82533 -0.00273 0.00000 -0.00329 -0.00341 2.82192 R9 4.09444 -0.00281 0.00000 -0.02527 -0.02511 4.06934 R10 2.30562 -0.00103 0.00000 0.00046 0.00046 2.30608 R11 2.30579 -0.00033 0.00000 0.00070 0.00070 2.30649 R12 2.62315 0.00483 0.00000 0.01519 0.01527 2.63842 R13 2.08012 -0.00019 0.00000 0.00080 0.00080 2.08092 R14 2.84717 -0.01178 0.00000 -0.02744 -0.02749 2.81968 R15 2.65002 -0.00171 0.00000 -0.00639 -0.00622 2.64380 R16 2.07789 0.00045 0.00000 0.00123 0.00123 2.07912 R17 2.65515 -0.01269 0.00000 -0.02162 -0.02156 2.63359 R18 2.08142 -0.00116 0.00000 -0.00150 -0.00150 2.07991 R19 2.08484 -0.00183 0.00000 -0.00222 -0.00222 2.08263 R20 2.85310 -0.01203 0.00000 -0.02942 -0.02950 2.82359 R21 2.11158 0.00099 0.00000 0.00360 0.00360 2.11518 R22 2.13095 0.00084 0.00000 -0.00031 -0.00031 2.13064 R23 2.83297 0.01481 0.00000 0.04233 0.04245 2.87542 R24 2.12089 0.00144 0.00000 0.00189 0.00189 2.12278 R25 2.12229 0.00068 0.00000 0.00168 0.00168 2.12396 A1 1.89311 -0.00456 0.00000 -0.00842 -0.00873 1.88438 A2 2.21020 -0.00020 0.00000 -0.00618 -0.00608 2.20412 A3 2.11785 0.00017 0.00000 -0.00094 -0.00096 2.11689 A4 1.54503 -0.00046 0.00000 0.00286 0.00290 1.54793 A5 1.87086 0.00001 0.00000 -0.00035 -0.00059 1.87027 A6 1.89562 0.00109 0.00000 -0.00017 -0.00097 1.89465 A7 1.66760 -0.00054 0.00000 0.01565 0.01643 1.68403 A8 2.21712 -0.00069 0.00000 -0.01016 -0.01032 2.20680 A9 1.86245 -0.00047 0.00000 0.00038 0.00058 1.86302 A10 1.82309 0.00212 0.00000 0.02132 0.02099 1.84408 A11 2.06884 0.00109 0.00000 0.01415 0.01409 2.08293 A12 1.55224 -0.00088 0.00000 -0.00657 -0.00606 1.54618 A13 1.84749 -0.00112 0.00000 -0.02452 -0.02445 1.82304 A14 1.89585 0.00246 0.00000 0.00747 0.00673 1.90258 A15 2.03289 -0.00197 0.00000 -0.00402 -0.00405 2.02884 A16 2.35352 -0.00045 0.00000 -0.00173 -0.00176 2.35176 A17 1.89607 0.00268 0.00000 0.00634 0.00605 1.90212 A18 2.03077 -0.00192 0.00000 -0.00358 -0.00344 2.02732 A19 2.35633 -0.00076 0.00000 -0.00273 -0.00260 2.35374 A20 1.71929 -0.00359 0.00000 -0.02045 -0.02008 1.69921 A21 1.69416 0.00039 0.00000 0.00045 0.00070 1.69486 A22 1.70828 0.00144 0.00000 -0.01114 -0.01171 1.69657 A23 2.10105 0.00243 0.00000 0.00606 0.00593 2.10698 A24 2.02471 -0.00020 0.00000 0.02037 0.01984 2.04455 A25 2.06219 -0.00142 0.00000 -0.01231 -0.01213 2.05005 A26 2.04653 -0.00101 0.00000 0.00712 0.00676 2.05330 A27 2.11790 0.00099 0.00000 -0.00212 -0.00220 2.11570 A28 2.10121 0.00005 0.00000 0.00014 0.00020 2.10141 A29 2.06582 0.00249 0.00000 0.00287 0.00264 2.06845 A30 2.09559 -0.00020 0.00000 0.00275 0.00281 2.09840 A31 2.10878 -0.00238 0.00000 -0.00678 -0.00662 2.10216 A32 1.66952 -0.00081 0.00000 0.00063 0.00061 1.67013 A33 1.75408 0.00102 0.00000 -0.01270 -0.01257 1.74151 A34 1.62515 -0.00141 0.00000 0.00151 0.00136 1.62650 A35 2.08945 -0.00087 0.00000 -0.00010 -0.00004 2.08941 A36 2.11214 0.00237 0.00000 0.00400 0.00348 2.11563 A37 2.01725 -0.00099 0.00000 0.00011 0.00049 2.01774 A38 1.96804 -0.00139 0.00000 -0.02085 -0.02005 1.94799 A39 1.85616 0.00027 0.00000 0.00219 0.00227 1.85844 A40 1.95507 -0.00286 0.00000 0.00806 0.00629 1.96137 A41 1.86529 -0.00046 0.00000 -0.00065 -0.00094 1.86435 A42 1.93195 0.00282 0.00000 -0.00048 -0.00024 1.93170 A43 1.88131 0.00177 0.00000 0.01311 0.01380 1.89511 A44 1.95717 0.00021 0.00000 0.01301 0.01161 1.96878 A45 1.92702 -0.00167 0.00000 -0.01207 -0.01198 1.91504 A46 1.91724 -0.00188 0.00000 -0.01726 -0.01665 1.90059 A47 1.90437 0.00130 0.00000 0.00815 0.00866 1.91303 A48 1.90836 0.00175 0.00000 0.00264 0.00310 1.91146 A49 1.84631 0.00034 0.00000 0.00527 0.00488 1.85119 D1 0.10035 -0.00117 0.00000 -0.05168 -0.05150 0.04885 D2 -3.00205 -0.00211 0.00000 -0.08848 -0.08817 -3.09021 D3 -0.05508 0.00086 0.00000 0.04237 0.04212 -0.01297 D4 3.08172 0.00107 0.00000 0.04950 0.04920 3.13092 D5 0.19399 -0.00071 0.00000 -0.04643 -0.04633 0.14766 D6 2.78318 -0.00048 0.00000 -0.03295 -0.03293 2.75025 D7 -1.54811 -0.00101 0.00000 -0.05110 -0.05111 -1.59922 D8 -2.51679 -0.00071 0.00000 -0.02849 -0.02846 -2.54525 D9 0.07240 -0.00047 0.00000 -0.01501 -0.01506 0.05735 D10 2.02429 -0.00101 0.00000 -0.03316 -0.03324 1.99105 D11 1.98305 -0.00053 0.00000 -0.04588 -0.04633 1.93672 D12 -1.71094 -0.00029 0.00000 -0.03240 -0.03292 -1.74387 D13 0.24095 -0.00082 0.00000 -0.05055 -0.05111 0.18984 D14 -2.75204 -0.00013 0.00000 0.00238 0.00238 -2.74966 D15 0.39562 -0.00039 0.00000 -0.00667 -0.00659 0.38903 D16 -0.01366 -0.00024 0.00000 -0.01599 -0.01594 -0.02960 D17 3.13400 -0.00050 0.00000 -0.02504 -0.02491 3.10909 D18 1.93151 0.00073 0.00000 -0.01045 -0.01098 1.92054 D19 -1.20401 0.00047 0.00000 -0.01950 -0.01994 -1.22396 D20 3.04204 -0.00139 0.00000 0.03613 0.03597 3.07801 D21 -1.10721 0.00037 0.00000 0.03761 0.03757 -1.06964 D22 0.98390 -0.00068 0.00000 0.02251 0.02266 1.00655 D23 0.80101 -0.00124 0.00000 0.04169 0.04157 0.84258 D24 2.93494 0.00052 0.00000 0.04317 0.04317 2.97811 D25 -1.25714 -0.00053 0.00000 0.02807 0.02826 -1.22888 D26 -1.12316 -0.00128 0.00000 0.03593 0.03591 -1.08725 D27 1.01078 0.00048 0.00000 0.03741 0.03750 1.04828 D28 3.10188 -0.00057 0.00000 0.02230 0.02259 3.12448 D29 -0.10831 0.00073 0.00000 0.04076 0.04091 -0.06740 D30 2.98379 0.00189 0.00000 0.08723 0.08720 3.07100 D31 2.53625 0.00033 0.00000 0.04429 0.04447 2.58072 D32 -0.65483 0.00149 0.00000 0.09076 0.09076 -0.56407 D33 -2.04329 -0.00098 0.00000 0.02715 0.02761 -2.01568 D34 1.04881 0.00018 0.00000 0.07362 0.07390 1.12271 D35 -1.20793 -0.00072 0.00000 0.04130 0.04136 -1.16657 D36 2.95177 0.00018 0.00000 0.04416 0.04408 2.99585 D37 0.91437 0.00137 0.00000 0.04565 0.04517 0.95954 D38 2.83920 -0.00010 0.00000 0.05019 0.05036 2.88956 D39 0.71571 0.00080 0.00000 0.05305 0.05308 0.76879 D40 -1.32169 0.00199 0.00000 0.05454 0.05417 -1.26752 D41 0.75470 -0.00081 0.00000 0.04083 0.04063 0.79533 D42 -1.36879 0.00009 0.00000 0.04369 0.04335 -1.32543 D43 2.87699 0.00128 0.00000 0.04518 0.04444 2.92144 D44 -1.14343 0.00032 0.00000 -0.01035 -0.01014 -1.15356 D45 1.79865 0.00044 0.00000 0.01864 0.01889 1.81754 D46 -2.94829 0.00143 0.00000 0.00039 0.00018 -2.94810 D47 -0.00621 0.00155 0.00000 0.02938 0.02921 0.02300 D48 0.65654 -0.00001 0.00000 -0.02861 -0.02944 0.62711 D49 -2.68457 0.00011 0.00000 0.00038 -0.00041 -2.68497 D50 -1.31335 -0.00079 0.00000 0.07986 0.07962 -1.23373 D51 2.93103 0.00035 0.00000 0.09057 0.09006 3.02109 D52 0.87985 -0.00041 0.00000 0.06905 0.06843 0.94828 D53 -3.12001 0.00260 0.00000 0.10390 0.10403 -3.01598 D54 1.12436 0.00373 0.00000 0.11461 0.11447 1.23883 D55 -0.92681 0.00298 0.00000 0.09309 0.09284 -0.83397 D56 0.47408 0.00013 0.00000 0.07074 0.07075 0.54483 D57 -1.56473 0.00127 0.00000 0.08145 0.08120 -1.48353 D58 2.66728 0.00051 0.00000 0.05993 0.05956 2.72685 D59 0.07536 0.00074 0.00000 -0.00233 -0.00265 0.07271 D60 3.04585 -0.00011 0.00000 -0.01059 -0.01082 3.03503 D61 -2.86872 0.00050 0.00000 -0.03074 -0.03113 -2.89986 D62 0.10177 -0.00035 0.00000 -0.03900 -0.03930 0.06247 D63 1.15549 -0.00134 0.00000 -0.00923 -0.00943 1.14605 D64 2.99699 -0.00086 0.00000 -0.02386 -0.02390 2.97309 D65 -0.53887 0.00041 0.00000 -0.01210 -0.01203 -0.55090 D66 -1.81366 -0.00071 0.00000 -0.00189 -0.00221 -1.81587 D67 0.02784 -0.00023 0.00000 -0.01652 -0.01667 0.01117 D68 2.77516 0.00104 0.00000 -0.00476 -0.00480 2.77036 D69 -1.48924 0.00156 0.00000 0.06478 0.06496 -1.42428 D70 0.63843 0.00219 0.00000 0.07565 0.07551 0.71394 D71 2.66809 0.00052 0.00000 0.06474 0.06496 2.73305 D72 0.22999 0.00009 0.00000 0.06703 0.06703 0.29702 D73 2.35766 0.00072 0.00000 0.07790 0.07758 2.43524 D74 -1.89587 -0.00096 0.00000 0.06699 0.06703 -1.82884 D75 2.99272 0.00130 0.00000 0.07824 0.07829 3.07100 D76 -1.16280 0.00192 0.00000 0.08911 0.08884 -1.07396 D77 0.86686 0.00025 0.00000 0.07820 0.07829 0.94515 D78 0.45438 0.00012 0.00000 -0.09557 -0.09595 0.35842 D79 -1.68617 0.00119 0.00000 -0.09471 -0.09474 -1.78092 D80 2.58530 -0.00090 0.00000 -0.10694 -0.10717 2.47813 D81 2.66721 -0.00171 0.00000 -0.11740 -0.11788 2.54934 D82 0.52666 -0.00065 0.00000 -0.11655 -0.11667 0.41000 D83 -1.48505 -0.00274 0.00000 -0.12878 -0.12909 -1.61414 D84 -1.58170 0.00031 0.00000 -0.11081 -0.11102 -1.69272 D85 2.56094 0.00137 0.00000 -0.10995 -0.10981 2.45112 D86 0.54923 -0.00071 0.00000 -0.12218 -0.12224 0.42698 Item Value Threshold Converged? Maximum Force 0.014813 0.000450 NO RMS Force 0.002745 0.000300 NO Maximum Displacement 0.224118 0.001800 NO RMS Displacement 0.050353 0.001200 NO Predicted change in Energy=-3.784277D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.101852 0.062107 -0.362591 2 6 0 -0.224943 0.585231 0.970424 3 1 0 0.241706 1.137515 1.789281 4 6 0 -0.252310 -0.817496 0.817877 5 1 0 0.073123 -1.557726 1.554704 6 6 0 -1.409562 -1.130923 -0.072328 7 6 0 -1.405332 1.128733 0.245610 8 8 0 -1.854872 -2.149406 -0.575904 9 8 0 -1.874354 2.242954 0.077525 10 6 0 1.283648 1.398652 -0.371513 11 6 0 0.891076 0.709541 -1.520582 12 6 0 1.038321 -0.681721 -1.525284 13 6 0 1.481322 -1.307765 -0.361651 14 1 0 1.026802 2.461013 -0.237347 15 1 0 0.336812 1.213497 -2.326376 16 1 0 0.651119 -1.277091 -2.366132 17 1 0 1.453081 -2.407022 -0.288057 18 6 0 2.479532 0.882663 0.356507 19 1 0 2.634952 1.419244 1.326437 20 1 0 3.372860 1.114231 -0.291232 21 6 0 2.418305 -0.621439 0.578349 22 1 0 2.114736 -0.834046 1.638776 23 1 0 3.445144 -1.061391 0.454607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.360800 0.000000 3 H 3.358470 1.092385 0.000000 4 C 2.363897 1.411262 2.238246 0.000000 5 H 3.321205 2.241092 2.710678 1.093967 0.000000 6 C 1.409553 2.331488 3.367207 1.493296 2.242265 7 C 1.411645 1.487975 2.257373 2.333400 3.334160 8 O 2.235462 3.539214 4.559999 2.506953 2.933726 9 O 2.236415 2.503173 2.937655 3.541963 4.518839 10 C 3.639787 2.176763 2.413062 2.947054 3.730397 11 C 3.273795 2.732409 3.400005 3.017874 3.907292 12 C 3.430135 3.070759 3.864008 2.678539 3.344446 13 C 3.836103 2.875621 3.484616 2.153400 2.391217 14 H 3.944479 2.558151 2.544649 3.673996 4.502357 15 H 3.336051 3.402820 4.117457 3.789238 4.776191 16 H 3.658754 3.920246 4.823421 3.341455 3.973134 17 H 4.328938 3.654192 4.283282 2.580318 2.453845 18 C 4.709511 2.789184 2.669392 3.250595 3.630700 19 H 5.208834 3.000220 2.453817 3.687536 3.934135 20 H 5.575351 3.849130 3.759415 4.254827 4.629806 21 C 4.667379 2.931984 3.049239 2.688493 2.707357 22 H 4.752702 2.816938 2.723591 2.505406 2.167710 23 H 5.718324 4.055486 4.108352 3.723254 3.581492 6 7 8 9 10 6 C 0.000000 7 C 2.281918 0.000000 8 O 1.220327 3.409276 0.000000 9 O 3.409038 1.220542 4.440740 0.000000 10 C 3.706972 2.772059 4.741392 3.299616 0.000000 11 C 3.282938 2.927224 4.075073 3.543008 1.396189 12 C 2.881839 3.519268 3.380235 4.427912 2.391511 13 C 2.910702 3.825972 3.447384 4.905206 2.713645 14 H 4.343398 2.814869 5.447442 2.926329 1.101173 15 H 3.691458 3.107629 4.379126 3.424585 2.179971 16 H 3.086957 4.103434 3.200913 4.973951 3.396792 17 H 3.141606 4.577870 3.330432 5.729551 3.810358 18 C 4.400395 3.894229 5.371209 4.569962 1.492111 19 H 4.981765 4.192431 6.042573 4.751013 2.170134 20 H 5.287740 4.808277 6.169405 5.379894 2.110011 21 C 3.916059 4.218295 4.682630 5.184833 2.504087 22 H 3.928955 4.264305 4.732100 5.274303 3.117195 23 H 4.883714 5.326110 5.507804 6.273592 3.377329 11 12 13 14 15 11 C 0.000000 12 C 1.399040 0.000000 13 C 2.400216 1.393637 0.000000 14 H 2.175493 3.396424 3.798122 0.000000 15 H 1.100221 2.173871 3.395116 2.529116 0.000000 16 H 2.172381 1.100643 2.169821 4.318134 2.510656 17 H 3.398225 2.163197 1.102079 4.886927 4.302204 18 C 2.465081 2.839986 2.512001 2.225821 3.449429 19 H 3.413253 3.885305 3.408384 2.473227 4.320513 20 H 2.798987 3.193494 3.073913 2.705683 3.656400 21 C 2.917095 2.516597 1.494182 3.478958 4.017092 22 H 3.723109 3.345616 2.151123 3.944724 4.803736 23 H 3.682504 3.139573 2.140929 4.328339 4.750865 16 17 18 19 20 16 H 0.000000 17 H 2.497655 0.000000 18 C 3.926880 3.505865 0.000000 19 H 4.984062 4.317838 1.119303 0.000000 20 H 4.175105 4.010585 1.127486 1.803994 0.000000 21 C 3.496110 2.206949 1.521606 2.184252 2.163307 22 H 4.286928 2.573855 2.173563 2.333558 3.017215 23 H 3.976138 2.516067 2.172873 2.751372 2.301050 21 22 23 21 C 0.000000 22 H 1.123326 0.000000 23 H 1.123953 1.795529 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 2.176336 0.046192 0.191944 2 6 0 0.254709 0.697777 -1.014772 3 1 0 -0.243227 1.339769 -1.744985 4 6 0 0.307430 -0.712258 -1.040921 5 1 0 -0.027650 -1.360028 -1.856322 6 6 0 1.494055 -1.113538 -0.228008 7 6 0 1.446913 1.167689 -0.258530 8 8 0 1.968706 -2.178782 0.131378 9 8 0 1.903754 2.260463 0.036197 10 6 0 -1.227211 1.308359 0.458116 11 6 0 -0.791888 0.487832 1.500505 12 6 0 -0.918059 -0.895496 1.333773 13 6 0 -1.384473 -1.378600 0.112588 14 1 0 -0.990238 2.383715 0.452148 15 1 0 -0.222594 0.896801 2.348523 16 1 0 -0.498258 -1.584451 2.082454 17 1 0 -1.341849 -2.459217 -0.099614 18 6 0 -2.435406 0.865854 -0.297431 19 1 0 -2.626326 1.516974 -1.187618 20 1 0 -3.313360 0.997769 0.397565 21 6 0 -2.357949 -0.597120 -0.708516 22 1 0 -2.081450 -0.669308 -1.794886 23 1 0 -3.374149 -1.067993 -0.614247 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2594231 0.8570894 0.6514190 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6607872628 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\endo\JOH_endo_OST2_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999960 0.008851 -0.001461 -0.000497 Ang= 1.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.489565679061E-01 A.U. after 15 cycles NFock= 14 Conv=0.53D-08 -V/T= 0.9990 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 0.002433893 0.000258643 -0.000013415 2 6 -0.000692237 -0.001625937 -0.001530560 3 1 -0.000600944 -0.000405160 0.000146816 4 6 -0.001825770 0.002317134 -0.000327158 5 1 0.001082953 0.000346359 -0.000545936 6 6 0.000037745 0.001621092 0.000831590 7 6 0.000442082 -0.002349661 -0.000433467 8 8 -0.000528579 0.000181258 0.000927943 9 8 -0.000135264 0.000042434 0.000189181 10 6 0.000672911 -0.000972621 -0.002651154 11 6 -0.000690967 -0.000414021 0.002348689 12 6 -0.000481230 0.001279833 0.000262625 13 6 0.001223422 0.000365409 0.000355175 14 1 0.000222216 -0.000052771 -0.000129085 15 1 0.000358697 0.000090426 0.000050026 16 1 -0.000078344 -0.000075306 -0.000057254 17 1 -0.000964063 -0.000191201 0.000339183 18 6 -0.000401801 -0.000711775 -0.000743642 19 1 -0.001703730 -0.000511233 0.000768588 20 1 0.000663252 0.000804749 0.001085576 21 6 -0.000224513 0.000134066 0.000083207 22 1 0.001016342 -0.000504631 0.000556373 23 1 0.000173932 0.000372912 -0.001513300 ------------------------------------------------------------------- Cartesian Forces: Max 0.002651154 RMS 0.000961758 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002820888 RMS 0.000513317 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 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11225 0.00002 0.00524 0.00625 0.00952 Eigenvalues --- 0.01241 0.01294 0.01536 0.01711 0.02272 Eigenvalues --- 0.02447 0.02711 0.03170 0.03438 0.03532 Eigenvalues --- 0.04466 0.04732 0.04859 0.05330 0.06047 Eigenvalues --- 0.06854 0.07231 0.07278 0.07840 0.08302 Eigenvalues --- 0.08687 0.09058 0.10038 0.10324 0.11034 Eigenvalues --- 0.11149 0.12829 0.13659 0.14735 0.15715 Eigenvalues --- 0.15824 0.19657 0.21909 0.22642 0.25000 Eigenvalues --- 0.25445 0.26670 0.27684 0.28937 0.29401 Eigenvalues --- 0.30392 0.34255 0.35501 0.35511 0.35722 Eigenvalues --- 0.35779 0.35804 0.35995 0.36031 0.36832 Eigenvalues --- 0.37097 0.37725 0.40689 0.54368 0.58011 Eigenvalues --- 0.73410 1.10355 1.211281000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R6 R9 R4 D49 D68 1 0.58154 0.55019 -0.16608 -0.13945 0.13706 R12 D6 D8 R17 D14 1 -0.13705 0.13290 -0.13150 -0.13024 -0.11599 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07460 -0.01069 0.00072 -0.11225 2 R2 0.07082 -0.00578 -0.00320 0.00002 3 R3 -0.00044 -0.00403 0.00020 0.00524 4 R4 -0.00254 -0.16608 0.00034 0.00625 5 R5 -0.00318 -0.02001 0.00046 0.00952 6 R6 -0.48119 0.58154 0.00007 0.01241 7 R7 -0.00051 -0.00328 -0.00017 0.01294 8 R8 0.00263 -0.02115 -0.00002 0.01536 9 R9 -0.40991 0.55019 0.00027 0.01711 10 R10 -0.00129 -0.01613 -0.00047 0.02272 11 R11 -0.00130 -0.01617 -0.00033 0.02447 12 R12 0.00333 -0.13705 -0.00014 0.02711 13 R13 -0.00089 0.00325 -0.00062 0.03170 14 R14 -0.00310 -0.02470 0.00040 0.03438 15 R15 -0.10379 0.08708 -0.00063 0.03532 16 R16 -0.00122 0.00613 -0.00024 0.04466 17 R17 0.00288 -0.13024 0.00041 0.04732 18 R18 -0.00124 0.00608 0.00027 0.04859 19 R19 -0.00093 -0.00047 0.00029 0.05330 20 R20 0.01231 -0.03095 -0.00039 0.06047 21 R21 -0.00147 0.00371 -0.00026 0.06854 22 R22 -0.00191 0.00661 0.00006 0.07231 23 R23 -0.10362 -0.00278 0.00045 0.07278 24 R24 -0.00164 0.00403 0.00002 0.07840 25 R25 -0.00177 0.00624 -0.00002 0.08302 26 A1 0.06854 -0.03606 0.00010 0.08687 27 A2 0.06622 0.03346 -0.00027 0.09058 28 A3 -0.15840 0.00807 -0.00088 0.10038 29 A4 0.02835 -0.07942 -0.00045 0.10324 30 A5 0.04746 0.01577 0.00033 0.11034 31 A6 0.01039 -0.00856 0.00050 0.11149 32 A7 0.03749 -0.03454 0.00038 0.12829 33 A8 0.07606 0.03006 0.00005 0.13659 34 A9 0.03722 0.02437 -0.00035 0.14735 35 A10 0.06659 -0.03000 -0.00003 0.15715 36 A11 -0.16501 0.01365 -0.00011 0.15824 37 A12 -0.00593 -0.05585 0.00101 0.19657 38 A13 0.02848 -0.03976 -0.00119 0.21909 39 A14 -0.06811 -0.00463 -0.00033 0.22642 40 A15 0.06568 -0.00769 0.00013 0.25000 41 A16 0.00210 0.01226 -0.00043 0.25445 42 A17 -0.07600 -0.00040 0.00088 0.26670 43 A18 0.06985 -0.01290 -0.00086 0.27684 44 A19 0.00643 0.01334 -0.00173 0.28937 45 A20 0.01026 -0.04768 -0.00028 0.29401 46 A21 0.01646 -0.02786 -0.00070 0.30392 47 A22 0.00088 -0.04409 -0.00077 0.34255 48 A23 0.02041 0.01735 0.00045 0.35501 49 A24 -0.06300 0.03794 0.00001 0.35511 50 A25 0.03066 -0.00443 0.00002 0.35722 51 A26 0.02779 0.01229 -0.00006 0.35779 52 A27 -0.00615 0.00914 0.00007 0.35804 53 A28 -0.02271 -0.02589 0.00058 0.35995 54 A29 0.02719 0.01519 -0.00002 0.36031 55 A30 -0.02191 -0.02820 0.00060 0.36832 56 A31 -0.00606 0.00745 -0.00030 0.37097 57 A32 -0.02171 -0.02391 -0.00103 0.37725 58 A33 0.06991 -0.05429 -0.00034 0.40689 59 A34 -0.01417 -0.03974 -0.00237 0.54368 60 A35 0.02943 0.01441 -0.00025 0.58011 61 A36 -0.07563 0.02705 -0.00310 0.73410 62 A37 0.03298 0.00191 0.00029 1.10355 63 A38 -0.00192 0.01066 -0.00107 1.21128 64 A39 0.00345 -0.01230 0.000001000.00000 65 A40 0.01783 0.01900 0.000001000.00000 66 A41 -0.00043 -0.00163 0.000001000.00000 67 A42 -0.01543 -0.00110 0.000001000.00000 68 A43 -0.00369 -0.01713 0.000001000.00000 69 A44 0.03234 0.00152 0.000001000.00000 70 A45 -0.00170 0.01506 0.000001000.00000 71 A46 -0.00629 -0.00647 0.000001000.00000 72 A47 -0.02112 0.00560 0.000001000.00000 73 A48 -0.00724 -0.01364 0.000001000.00000 74 A49 0.00225 -0.00250 0.000001000.00000 75 D1 -0.24800 0.02520 0.000001000.00000 76 D2 -0.13984 0.04281 0.000001000.00000 77 D3 0.24406 -0.02680 0.000001000.00000 78 D4 0.14216 -0.04137 0.000001000.00000 79 D5 0.00558 0.00078 0.000001000.00000 80 D6 -0.14747 0.13290 0.000001000.00000 81 D7 -0.07155 0.08548 0.000001000.00000 82 D8 0.15186 -0.13150 0.000001000.00000 83 D9 -0.00119 0.00062 0.000001000.00000 84 D10 0.07472 -0.04680 0.000001000.00000 85 D11 0.08571 -0.09578 0.000001000.00000 86 D12 -0.06734 0.03634 0.000001000.00000 87 D13 0.00857 -0.01108 0.000001000.00000 88 D14 -0.07632 -0.11599 0.000001000.00000 89 D15 0.05280 -0.09760 0.000001000.00000 90 D16 -0.14759 0.01604 0.000001000.00000 91 D17 -0.01848 0.03443 0.000001000.00000 92 D18 -0.11061 -0.00234 0.000001000.00000 93 D19 0.01850 0.01605 0.000001000.00000 94 D20 0.05737 0.00311 0.000001000.00000 95 D21 0.08464 0.00366 0.000001000.00000 96 D22 0.11993 -0.01622 0.000001000.00000 97 D23 -0.02820 0.00141 0.000001000.00000 98 D24 -0.00092 0.00196 0.000001000.00000 99 D25 0.03436 -0.01792 0.000001000.00000 100 D26 -0.09723 0.00030 0.000001000.00000 101 D27 -0.06995 0.00085 0.000001000.00000 102 D28 -0.03467 -0.01903 0.000001000.00000 103 D29 0.15641 -0.01730 0.000001000.00000 104 D30 0.01992 -0.03958 0.000001000.00000 105 D31 0.09886 0.10934 0.000001000.00000 106 D32 -0.03763 0.08705 0.000001000.00000 107 D33 0.05514 0.02348 0.000001000.00000 108 D34 -0.08135 0.00120 0.000001000.00000 109 D35 0.04962 -0.01244 0.000001000.00000 110 D36 0.00920 -0.00903 0.000001000.00000 111 D37 -0.03191 0.00588 0.000001000.00000 112 D38 -0.04093 -0.01990 0.000001000.00000 113 D39 -0.08134 -0.01649 0.000001000.00000 114 D40 -0.12246 -0.00158 0.000001000.00000 115 D41 0.12889 -0.01348 0.000001000.00000 116 D42 0.08847 -0.01007 0.000001000.00000 117 D43 0.04735 0.00484 0.000001000.00000 118 D44 0.03102 -0.03955 0.000001000.00000 119 D45 0.02179 -0.07163 0.000001000.00000 120 D46 -0.00065 0.01951 0.000001000.00000 121 D47 -0.00988 -0.01256 0.000001000.00000 122 D48 0.02249 -0.10738 0.000001000.00000 123 D49 0.01325 -0.13945 0.000001000.00000 124 D50 -0.00598 0.01015 0.000001000.00000 125 D51 -0.00649 0.01373 0.000001000.00000 126 D52 -0.01422 0.03168 0.000001000.00000 127 D53 -0.00317 0.08017 0.000001000.00000 128 D54 -0.00367 0.08374 0.000001000.00000 129 D55 -0.01140 0.10170 0.000001000.00000 130 D56 0.02079 -0.04759 0.000001000.00000 131 D57 0.02029 -0.04401 0.000001000.00000 132 D58 0.01256 -0.02606 0.000001000.00000 133 D59 -0.00185 0.00933 0.000001000.00000 134 D60 -0.00732 -0.02463 0.000001000.00000 135 D61 0.00567 0.03758 0.000001000.00000 136 D62 0.00020 0.00362 0.000001000.00000 137 D63 -0.07246 0.04213 0.000001000.00000 138 D64 0.00400 -0.03296 0.000001000.00000 139 D65 -0.02876 0.09925 0.000001000.00000 140 D66 -0.06531 0.07995 0.000001000.00000 141 D67 0.01115 0.00486 0.000001000.00000 142 D68 -0.02161 0.13706 0.000001000.00000 143 D69 0.07582 -0.04734 0.000001000.00000 144 D70 0.06981 -0.02813 0.000001000.00000 145 D71 0.06802 -0.02643 0.000001000.00000 146 D72 0.03021 -0.09621 0.000001000.00000 147 D73 0.02420 -0.07699 0.000001000.00000 148 D74 0.02241 -0.07530 0.000001000.00000 149 D75 -0.00078 0.03320 0.000001000.00000 150 D76 -0.00679 0.05241 0.000001000.00000 151 D77 -0.00857 0.05410 0.000001000.00000 152 D78 -0.00404 -0.00193 0.000001000.00000 153 D79 -0.00887 -0.02643 0.000001000.00000 154 D80 0.00454 -0.01885 0.000001000.00000 155 D81 -0.00503 0.02569 0.000001000.00000 156 D82 -0.00986 0.00120 0.000001000.00000 157 D83 0.00355 0.00878 0.000001000.00000 158 D84 -0.01652 0.01291 0.000001000.00000 159 D85 -0.02135 -0.01158 0.000001000.00000 160 D86 -0.00794 -0.00400 0.000001000.00000 RFO step: Lambda0=4.664623540D-06 Lambda=-3.27316010D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08693114 RMS(Int)= 0.00469642 Iteration 2 RMS(Cart)= 0.00545835 RMS(Int)= 0.00100220 Iteration 3 RMS(Cart)= 0.00002529 RMS(Int)= 0.00100187 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00100187 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66367 -0.00180 0.00000 -0.00388 -0.00351 2.66016 R2 2.66762 -0.00214 0.00000 -0.00646 -0.00565 2.66197 R3 2.06431 -0.00035 0.00000 -0.00032 -0.00032 2.06399 R4 2.66690 -0.00282 0.00000 -0.01256 -0.01394 2.65296 R5 2.81187 -0.00150 0.00000 -0.00905 -0.00890 2.80297 R6 4.11349 -0.00055 0.00000 -0.02316 -0.02312 4.09036 R7 2.06730 -0.00028 0.00000 -0.00116 -0.00116 2.06614 R8 2.82192 -0.00139 0.00000 -0.01397 -0.01455 2.80737 R9 4.06934 -0.00004 0.00000 -0.00477 -0.00521 4.06412 R10 2.30608 -0.00034 0.00000 -0.00001 -0.00001 2.30607 R11 2.30649 0.00006 0.00000 0.00029 0.00029 2.30678 R12 2.63842 -0.00212 0.00000 -0.02813 -0.02839 2.61003 R13 2.08092 -0.00012 0.00000 0.00061 0.00061 2.08152 R14 2.81968 -0.00035 0.00000 0.00889 0.00915 2.82883 R15 2.64380 -0.00096 0.00000 -0.00898 -0.00880 2.63500 R16 2.07912 -0.00018 0.00000 -0.00124 -0.00124 2.07787 R17 2.63359 0.00004 0.00000 0.02170 0.02212 2.65572 R18 2.07991 0.00011 0.00000 0.00229 0.00229 2.08220 R19 2.08263 0.00024 0.00000 0.00432 0.00432 2.08695 R20 2.82359 -0.00042 0.00000 0.01515 0.01536 2.83895 R21 2.11518 0.00018 0.00000 0.00538 0.00538 2.12056 R22 2.13064 0.00007 0.00000 -0.00112 -0.00112 2.12952 R23 2.87542 -0.00069 0.00000 -0.02567 -0.02525 2.85017 R24 2.12278 0.00035 0.00000 0.00140 0.00140 2.12418 R25 2.12396 0.00018 0.00000 0.00384 0.00384 2.12780 A1 1.88438 -0.00028 0.00000 0.00244 0.00065 1.88503 A2 2.20412 -0.00025 0.00000 -0.00363 -0.00378 2.20035 A3 2.11689 0.00008 0.00000 -0.00222 -0.00177 2.11512 A4 1.54793 0.00004 0.00000 -0.00640 -0.00589 1.54204 A5 1.87027 0.00016 0.00000 0.00151 0.00117 1.87144 A6 1.89465 0.00035 0.00000 -0.00199 -0.00397 1.89069 A7 1.68403 -0.00037 0.00000 0.01997 0.02145 1.70548 A8 2.20680 -0.00005 0.00000 -0.00132 -0.00143 2.20537 A9 1.86302 -0.00013 0.00000 0.00539 0.00512 1.86815 A10 1.84408 -0.00001 0.00000 0.01789 0.01569 1.85977 A11 2.08293 0.00015 0.00000 0.00947 0.00953 2.09246 A12 1.54618 -0.00014 0.00000 -0.00731 -0.00655 1.53963 A13 1.82304 0.00025 0.00000 -0.03829 -0.03666 1.78639 A14 1.90258 0.00017 0.00000 -0.00083 -0.00340 1.89918 A15 2.02884 -0.00018 0.00000 0.00082 0.00206 2.03090 A16 2.35176 0.00001 0.00000 -0.00002 0.00124 2.35300 A17 1.90212 0.00013 0.00000 -0.00239 -0.00393 1.89819 A18 2.02732 -0.00004 0.00000 0.00271 0.00337 2.03070 A19 2.35374 -0.00009 0.00000 -0.00037 0.00027 2.35401 A20 1.69921 -0.00037 0.00000 -0.00115 -0.00071 1.69851 A21 1.69486 0.00003 0.00000 0.00368 0.00389 1.69875 A22 1.69657 -0.00010 0.00000 -0.01849 -0.01925 1.67731 A23 2.10698 -0.00008 0.00000 -0.01859 -0.01834 2.08864 A24 2.04455 0.00048 0.00000 0.03631 0.03483 2.07938 A25 2.05005 -0.00021 0.00000 -0.01108 -0.00986 2.04019 A26 2.05330 0.00013 0.00000 0.00486 0.00331 2.05661 A27 2.11570 -0.00021 0.00000 -0.00918 -0.00835 2.10734 A28 2.10141 0.00010 0.00000 0.00445 0.00513 2.10653 A29 2.06845 -0.00001 0.00000 -0.00363 -0.00474 2.06372 A30 2.09840 0.00001 0.00000 0.00313 0.00333 2.10173 A31 2.10216 0.00001 0.00000 0.00679 0.00696 2.10912 A32 1.67013 -0.00067 0.00000 -0.00055 -0.00007 1.67006 A33 1.74151 0.00004 0.00000 -0.02464 -0.02396 1.71754 A34 1.62650 0.00029 0.00000 0.01890 0.01743 1.64393 A35 2.08941 0.00009 0.00000 0.00167 0.00154 2.09095 A36 2.11563 0.00005 0.00000 -0.00724 -0.00847 2.10716 A37 2.01774 0.00000 0.00000 0.00772 0.00919 2.02693 A38 1.94799 -0.00010 0.00000 -0.01343 -0.01198 1.93601 A39 1.85844 -0.00009 0.00000 0.01158 0.01293 1.87137 A40 1.96137 0.00023 0.00000 0.02133 0.01639 1.97776 A41 1.86435 0.00012 0.00000 -0.00290 -0.00359 1.86076 A42 1.93170 -0.00030 0.00000 -0.01924 -0.01727 1.91444 A43 1.89511 0.00015 0.00000 0.00324 0.00386 1.89898 A44 1.96878 -0.00036 0.00000 0.01215 0.00721 1.97599 A45 1.91504 -0.00003 0.00000 0.00749 0.00918 1.92421 A46 1.90059 0.00025 0.00000 -0.00549 -0.00419 1.89640 A47 1.91303 0.00015 0.00000 -0.00437 -0.00321 1.90982 A48 1.91146 -0.00004 0.00000 -0.01290 -0.01118 1.90028 A49 1.85119 0.00004 0.00000 0.00246 0.00168 1.85287 D1 0.04885 -0.00058 0.00000 -0.11103 -0.11053 -0.06169 D2 -3.09021 -0.00048 0.00000 -0.10082 -0.10015 3.09282 D3 -0.01297 0.00033 0.00000 0.08583 0.08540 0.07243 D4 3.13092 0.00046 0.00000 0.10554 0.10499 -3.04728 D5 0.14766 -0.00038 0.00000 -0.07920 -0.07917 0.06849 D6 2.75025 -0.00039 0.00000 -0.05026 -0.05013 2.70013 D7 -1.59922 -0.00016 0.00000 -0.08337 -0.08253 -1.68176 D8 -2.54525 -0.00038 0.00000 -0.06891 -0.06907 -2.61432 D9 0.05735 -0.00039 0.00000 -0.03997 -0.04003 0.01732 D10 1.99105 -0.00016 0.00000 -0.07309 -0.07243 1.91862 D11 1.93672 -0.00017 0.00000 -0.09126 -0.09216 1.84456 D12 -1.74387 -0.00018 0.00000 -0.06232 -0.06312 -1.80699 D13 0.18984 0.00005 0.00000 -0.09543 -0.09553 0.09432 D14 -2.74966 0.00015 0.00000 -0.01622 -0.01603 -2.76568 D15 0.38903 -0.00002 0.00000 -0.04117 -0.04080 0.34824 D16 -0.02960 0.00004 0.00000 -0.02639 -0.02621 -0.05581 D17 3.10909 -0.00013 0.00000 -0.05134 -0.05098 3.05811 D18 1.92054 0.00032 0.00000 -0.02061 -0.02196 1.89858 D19 -1.22396 0.00015 0.00000 -0.04556 -0.04673 -1.27069 D20 3.07801 0.00016 0.00000 0.08370 0.08341 -3.12177 D21 -1.06964 0.00000 0.00000 0.06506 0.06518 -1.00447 D22 1.00655 -0.00024 0.00000 0.05051 0.05182 1.05837 D23 0.84258 0.00033 0.00000 0.09070 0.09075 0.93333 D24 2.97811 0.00017 0.00000 0.07206 0.07252 3.05063 D25 -1.22888 -0.00006 0.00000 0.05751 0.05916 -1.16971 D26 -1.08725 0.00023 0.00000 0.08154 0.08184 -1.00542 D27 1.04828 0.00007 0.00000 0.06291 0.06361 1.11189 D28 3.12448 -0.00017 0.00000 0.04835 0.05025 -3.10846 D29 -0.06740 0.00060 0.00000 0.09440 0.09407 0.02667 D30 3.07100 0.00047 0.00000 0.08151 0.08096 -3.13123 D31 2.58072 0.00052 0.00000 0.11704 0.11695 2.69767 D32 -0.56407 0.00040 0.00000 0.10414 0.10384 -0.46024 D33 -2.01568 0.00055 0.00000 0.08858 0.09016 -1.92552 D34 1.12271 0.00043 0.00000 0.07569 0.07705 1.19976 D35 -1.16657 0.00015 0.00000 0.08276 0.08280 -1.08377 D36 2.99585 0.00023 0.00000 0.08665 0.08636 3.08222 D37 0.95954 0.00016 0.00000 0.07822 0.07693 1.03647 D38 2.88956 0.00026 0.00000 0.08329 0.08362 2.97317 D39 0.76879 0.00034 0.00000 0.08719 0.08718 0.85598 D40 -1.26752 0.00027 0.00000 0.07876 0.07775 -1.18977 D41 0.79533 0.00011 0.00000 0.08013 0.07934 0.87467 D42 -1.32543 0.00019 0.00000 0.08402 0.08291 -1.24253 D43 2.92144 0.00012 0.00000 0.07559 0.07348 2.99491 D44 -1.15356 -0.00008 0.00000 0.01328 0.01442 -1.13914 D45 1.81754 0.00005 0.00000 0.01468 0.01551 1.83305 D46 -2.94810 0.00013 0.00000 0.01460 0.01510 -2.93301 D47 0.02300 0.00027 0.00000 0.01600 0.01619 0.03919 D48 0.62711 -0.00028 0.00000 0.00016 0.00010 0.62721 D49 -2.68497 -0.00015 0.00000 0.00155 0.00119 -2.68378 D50 -1.23373 0.00044 0.00000 0.13959 0.13971 -1.09402 D51 3.02109 0.00039 0.00000 0.14331 0.14280 -3.11930 D52 0.94828 0.00014 0.00000 0.12001 0.11998 1.06826 D53 -3.01598 0.00080 0.00000 0.14241 0.14342 -2.87257 D54 1.23883 0.00075 0.00000 0.14613 0.14651 1.38534 D55 -0.83397 0.00050 0.00000 0.12284 0.12368 -0.71029 D56 0.54483 0.00037 0.00000 0.13087 0.13139 0.67622 D57 -1.48353 0.00032 0.00000 0.13459 0.13448 -1.34906 D58 2.72685 0.00007 0.00000 0.11129 0.11166 2.83850 D59 0.07271 -0.00014 0.00000 -0.06049 -0.06023 0.01248 D60 3.03503 -0.00004 0.00000 -0.02039 -0.02043 3.01460 D61 -2.89986 -0.00024 0.00000 -0.06048 -0.05994 -2.95980 D62 0.06247 -0.00014 0.00000 -0.02038 -0.02015 0.04232 D63 1.14605 0.00016 0.00000 0.02306 0.02197 1.16802 D64 2.97309 -0.00019 0.00000 -0.00590 -0.00591 2.96718 D65 -0.55090 0.00022 0.00000 0.00233 0.00297 -0.54793 D66 -1.81587 0.00006 0.00000 -0.01675 -0.01761 -1.83349 D67 0.01117 -0.00028 0.00000 -0.04571 -0.04550 -0.03433 D68 2.77036 0.00012 0.00000 -0.03748 -0.03661 2.73375 D69 -1.42428 0.00064 0.00000 0.11022 0.11089 -1.31339 D70 0.71394 0.00057 0.00000 0.11846 0.11859 0.83253 D71 2.73305 0.00075 0.00000 0.12244 0.12330 2.85635 D72 0.29702 0.00004 0.00000 0.12024 0.12023 0.41725 D73 2.43524 -0.00003 0.00000 0.12848 0.12793 2.56317 D74 -1.82884 0.00015 0.00000 0.13247 0.13264 -1.69620 D75 3.07100 0.00045 0.00000 0.12707 0.12740 -3.08478 D76 -1.07396 0.00038 0.00000 0.13531 0.13510 -0.93886 D77 0.94515 0.00056 0.00000 0.13929 0.13981 1.08496 D78 0.35842 -0.00067 0.00000 -0.17828 -0.17807 0.18036 D79 -1.78092 -0.00050 0.00000 -0.19314 -0.19259 -1.97351 D80 2.47813 -0.00061 0.00000 -0.18628 -0.18652 2.29160 D81 2.54934 -0.00086 0.00000 -0.19477 -0.19497 2.35437 D82 0.41000 -0.00069 0.00000 -0.20963 -0.20949 0.20051 D83 -1.61414 -0.00080 0.00000 -0.20277 -0.20342 -1.81756 D84 -1.69272 -0.00079 0.00000 -0.20730 -0.20676 -1.89948 D85 2.45112 -0.00062 0.00000 -0.22216 -0.22128 2.22985 D86 0.42698 -0.00073 0.00000 -0.21530 -0.21521 0.21177 Item Value Threshold Converged? Maximum Force 0.002821 0.000450 NO RMS Force 0.000513 0.000300 NO Maximum Displacement 0.366248 0.001800 NO RMS Displacement 0.087250 0.001200 NO Predicted change in Energy=-3.114812D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.045499 0.004954 -0.439564 2 6 0 -0.242460 0.630701 0.933642 3 1 0 0.185381 1.229383 1.740775 4 6 0 -0.238131 -0.770824 0.852382 5 1 0 0.138923 -1.462870 1.610227 6 6 0 -1.392139 -1.161084 0.002111 7 6 0 -1.410277 1.112162 0.156161 8 8 0 -1.856668 -2.221608 -0.383488 9 8 0 -1.921673 2.202410 -0.043676 10 6 0 1.308579 1.392865 -0.369646 11 6 0 0.910088 0.738402 -1.518778 12 6 0 0.983382 -0.653972 -1.533736 13 6 0 1.442176 -1.308211 -0.377677 14 1 0 1.082533 2.463782 -0.245827 15 1 0 0.401870 1.282454 -2.327952 16 1 0 0.566669 -1.225549 -2.378561 17 1 0 1.356176 -2.406316 -0.297751 18 6 0 2.459609 0.848347 0.417437 19 1 0 2.492404 1.299985 1.444166 20 1 0 3.403994 1.170177 -0.106440 21 6 0 2.451375 -0.656099 0.524099 22 1 0 2.268504 -0.954127 1.592398 23 1 0 3.474503 -1.045607 0.260797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.351213 0.000000 3 H 3.351109 1.092214 0.000000 4 C 2.353197 1.403886 2.229223 0.000000 5 H 3.335843 2.232994 2.695816 1.093355 0.000000 6 C 1.407694 2.323791 3.350501 1.485597 2.240817 7 C 1.408653 1.483265 2.251859 2.324712 3.338430 8 O 2.235259 3.532162 4.537818 2.500362 2.921124 9 O 2.236263 2.499034 2.927580 3.532330 4.518376 10 C 3.630568 2.164527 2.396284 2.926981 3.666499 11 C 3.230811 2.711886 3.375048 3.036209 3.902687 12 C 3.287175 3.039906 3.860862 2.683152 3.354390 13 C 3.727212 2.883910 3.536489 2.150642 2.382048 14 H 3.983459 2.550870 2.505037 3.662362 4.444539 15 H 3.344791 3.387910 4.074828 3.839280 4.807826 16 H 3.478113 3.882144 4.810509 3.360575 4.018671 17 H 4.172017 3.646291 4.329510 2.557235 2.451973 18 C 4.662806 2.759532 2.658670 3.176270 3.485693 19 H 5.081152 2.861478 2.327083 3.477683 3.633155 20 H 5.582624 3.830070 3.711493 4.236968 4.532171 21 C 4.646236 3.013358 3.189055 2.711895 2.679177 22 H 4.864085 3.041477 3.021445 2.620008 2.189578 23 H 5.662562 4.132620 4.264298 3.769500 3.622315 6 7 8 9 10 6 C 0.000000 7 C 2.278532 0.000000 8 O 1.220322 3.406539 0.000000 9 O 3.405231 1.220697 4.437526 0.000000 10 C 3.735604 2.783423 4.804519 3.346065 0.000000 11 C 3.349835 2.886036 4.207789 3.512565 1.381166 12 C 2.873863 3.421196 3.441866 4.338035 2.377057 13 C 2.863429 3.778845 3.422967 4.873551 2.704390 14 H 4.396035 2.864013 5.532697 3.022322 1.101495 15 H 3.823419 3.079560 4.600042 3.385718 2.160851 16 H 3.083615 3.974672 3.293177 4.836780 3.382641 17 H 3.032120 4.498776 3.219291 5.661202 3.800160 18 C 4.364203 3.887657 5.356898 4.608877 1.496954 19 H 4.819342 4.114019 5.886966 4.744693 2.167944 20 H 5.333803 4.821776 6.265423 5.425143 2.123589 21 C 3.911532 4.263153 4.672662 5.255187 2.510581 22 H 3.996517 4.457101 4.746333 5.495275 3.206157 23 H 4.874880 5.341160 5.497224 6.305635 3.321872 11 12 13 14 15 11 C 0.000000 12 C 1.394382 0.000000 13 C 2.402884 1.405345 0.000000 14 H 2.151064 3.374749 3.791392 0.000000 15 H 1.099564 2.172252 3.405488 2.488791 0.000000 16 H 2.171236 1.101852 2.185608 4.292532 2.513921 17 H 3.402816 2.176544 1.104364 4.878056 4.317342 18 C 2.482344 2.871112 2.513586 2.223936 3.458309 19 H 3.405603 3.868203 3.350340 2.489626 4.312716 20 H 2.898395 3.350232 3.172492 2.661207 3.736371 21 C 2.914368 2.527784 1.502309 3.492874 4.011564 22 H 3.793331 3.393279 2.165499 4.058042 4.884236 23 H 3.595247 3.095062 2.146383 4.277149 4.643551 16 17 18 19 20 16 H 0.000000 17 H 2.519385 0.000000 18 C 3.962559 3.510255 0.000000 19 H 4.969911 4.249936 1.122152 0.000000 20 H 4.353441 4.125708 1.126892 1.803393 0.000000 21 C 3.507395 2.222197 1.508244 2.162053 2.154146 22 H 4.328790 2.552226 2.160085 2.270050 2.947551 23 H 3.931169 2.578917 2.154439 2.804761 2.247117 21 22 23 21 C 0.000000 22 H 1.124067 0.000000 23 H 1.125982 1.798878 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 2.122346 0.038174 0.255493 2 6 0 0.258291 0.688643 -1.021374 3 1 0 -0.212788 1.321062 -1.777062 4 6 0 0.297694 -0.714683 -1.025673 5 1 0 -0.083199 -1.371405 -1.812478 6 6 0 1.489529 -1.119070 -0.236371 7 6 0 1.436004 1.158780 -0.251933 8 8 0 1.997180 -2.185811 0.069470 9 8 0 1.921399 2.250497 -0.001641 10 6 0 -1.271499 1.322353 0.372661 11 6 0 -0.817053 0.612826 1.467042 12 6 0 -0.848960 -0.779542 1.399257 13 6 0 -1.325496 -1.377183 0.219963 14 1 0 -1.081076 2.405308 0.307571 15 1 0 -0.299120 1.122907 2.292029 16 1 0 -0.388576 -1.387529 2.194541 17 1 0 -1.209957 -2.465284 0.070610 18 6 0 -2.430903 0.790404 -0.410719 19 1 0 -2.510096 1.301641 -1.406505 20 1 0 -3.366893 1.050542 0.160363 21 6 0 -2.382003 -0.703929 -0.609164 22 1 0 -2.225095 -0.931407 -1.698732 23 1 0 -3.384223 -1.140308 -0.339047 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2615154 0.8597333 0.6532220 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.0884868145 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\endo\JOH_endo_OST2_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999781 0.020426 -0.001625 -0.004234 Ang= 2.40 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.498483753290E-01 A.U. after 15 cycles NFock= 14 Conv=0.83D-08 -V/T= 0.9989 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 -0.004762630 0.000010752 0.000010761 2 6 0.004033754 0.005858847 0.002695501 3 1 -0.000467901 0.000279863 0.000850679 4 6 0.003454208 -0.006084774 0.003266979 5 1 0.000215309 0.000067303 0.000747678 6 6 0.000260391 -0.000991793 -0.004931040 7 6 -0.002279432 0.001521885 -0.000629366 8 8 -0.000907598 -0.000433327 0.000313576 9 8 0.000419195 0.000190868 -0.001203699 10 6 0.008164455 0.008365767 0.013586542 11 6 -0.004493385 -0.006335431 -0.009667568 12 6 0.007858335 -0.009748289 0.006974789 13 6 -0.001098886 0.006261038 -0.004419608 14 1 0.001119857 0.001094963 0.001104900 15 1 -0.000888024 -0.000209648 -0.001203710 16 1 -0.000139674 -0.000062447 0.001882447 17 1 0.000561511 0.002096872 -0.000414966 18 6 -0.003027775 0.009903100 -0.001686179 19 1 -0.001189018 0.001223875 -0.000610319 20 1 -0.000393586 0.001539845 0.000017322 21 6 -0.004729832 -0.011253955 -0.004517012 22 1 -0.000422378 -0.001868156 -0.001037215 23 1 -0.001286898 -0.001427156 -0.001130493 ------------------------------------------------------------------- Cartesian Forces: Max 0.013586542 RMS 0.004218132 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013777653 RMS 0.002257508 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 14 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11222 0.00012 0.00539 0.00709 0.00981 Eigenvalues --- 0.01278 0.01292 0.01535 0.01691 0.02266 Eigenvalues --- 0.02435 0.02693 0.03169 0.03387 0.03487 Eigenvalues --- 0.04455 0.04736 0.04833 0.05246 0.06112 Eigenvalues --- 0.06879 0.07313 0.07329 0.07865 0.08396 Eigenvalues --- 0.08755 0.09141 0.10056 0.10394 0.11048 Eigenvalues --- 0.11202 0.12931 0.13595 0.14732 0.15757 Eigenvalues --- 0.15875 0.19909 0.22032 0.22770 0.24994 Eigenvalues --- 0.25699 0.26788 0.27644 0.29367 0.29453 Eigenvalues --- 0.30583 0.34312 0.35505 0.35516 0.35725 Eigenvalues --- 0.35779 0.35804 0.36000 0.36035 0.36838 Eigenvalues --- 0.37099 0.37845 0.40700 0.54394 0.58005 Eigenvalues --- 0.73376 1.10355 1.211301000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R6 R9 R4 D49 D68 1 0.58079 0.55247 -0.16603 -0.14135 0.13581 R12 D6 R17 D8 D14 1 -0.13578 0.13308 -0.13160 -0.12904 -0.11702 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07162 -0.01074 -0.00080 -0.11222 2 R2 0.06928 -0.00618 -0.00272 0.00012 3 R3 -0.00096 -0.00396 0.00051 0.00539 4 R4 0.00367 -0.16603 -0.00131 0.00709 5 R5 -0.00041 -0.02057 0.00012 0.00981 6 R6 -0.49343 0.58079 -0.00084 0.01278 7 R7 -0.00107 -0.00321 0.00013 0.01292 8 R8 0.00235 -0.02078 0.00078 0.01535 9 R9 -0.42712 0.55247 0.00002 0.01691 10 R10 -0.00286 -0.01613 -0.00079 0.02266 11 R11 -0.00290 -0.01618 -0.00055 0.02435 12 R12 0.00904 -0.13578 0.00006 0.02693 13 R13 -0.00201 0.00330 -0.00025 0.03169 14 R14 0.00214 -0.02612 -0.00060 0.03387 15 R15 -0.10426 0.08760 0.00019 0.03487 16 R16 -0.00264 0.00607 0.00086 0.04455 17 R17 0.00874 -0.13160 0.00066 0.04736 18 R18 -0.00286 0.00588 0.00029 0.04833 19 R19 -0.00228 -0.00065 0.00047 0.05246 20 R20 0.01220 -0.02922 0.00144 0.06112 21 R21 -0.00352 0.00381 -0.00047 0.06879 22 R22 -0.00419 0.00673 -0.00002 0.07313 23 R23 -0.09518 -0.00169 -0.00004 0.07329 24 R24 -0.00370 0.00401 0.00097 0.07865 25 R25 -0.00411 0.00639 0.00068 0.08396 26 A1 0.05797 -0.03534 0.00173 0.08755 27 A2 0.06192 0.03201 0.00224 0.09141 28 A3 -0.15313 0.00918 -0.00056 0.10056 29 A4 0.03501 -0.07671 -0.00063 0.10394 30 A5 0.03995 0.01734 0.00079 0.11048 31 A6 0.01062 -0.00792 -0.00188 0.11202 32 A7 0.04513 -0.03832 -0.00028 0.12931 33 A8 0.06949 0.03018 0.00078 0.13595 34 A9 0.03484 0.02340 0.00329 0.14732 35 A10 0.06636 -0.03103 0.00014 0.15757 36 A11 -0.16020 0.01012 -0.00062 0.15875 37 A12 0.00256 -0.05674 -0.00291 0.19909 38 A13 0.02933 -0.03579 0.00839 0.22032 39 A14 -0.07408 -0.00302 0.00557 0.22770 40 A15 0.06986 -0.00849 -0.00007 0.24994 41 A16 0.00266 0.01123 0.00412 0.25699 42 A17 -0.07671 -0.00038 -0.00856 0.26788 43 A18 0.07267 -0.01269 -0.00060 0.27644 44 A19 0.00663 0.01349 -0.00894 0.29367 45 A20 0.01410 -0.04427 -0.01264 0.29453 46 A21 0.02182 -0.02821 0.01537 0.30583 47 A22 0.00679 -0.04556 -0.00404 0.34312 48 A23 0.01914 0.01623 0.00059 0.35505 49 A24 -0.06609 0.03585 0.00100 0.35516 50 A25 0.02939 -0.00382 0.00061 0.35725 51 A26 0.02489 0.01301 0.00009 0.35779 52 A27 -0.00526 0.00889 -0.00037 0.35804 53 A28 -0.01992 -0.02638 -0.00186 0.36000 54 A29 0.02659 0.01416 0.00176 0.36035 55 A30 -0.02034 -0.02745 0.00187 0.36838 56 A31 -0.00656 0.00876 0.00169 0.37099 57 A32 -0.01456 -0.02508 -0.00532 0.37845 58 A33 0.07410 -0.05403 0.00328 0.40700 59 A34 -0.01156 -0.03789 0.00275 0.54394 60 A35 0.02549 0.01453 0.00020 0.58005 61 A36 -0.07582 0.02773 0.00394 0.73376 62 A37 0.03268 -0.00005 -0.00031 1.10355 63 A38 -0.00142 0.01237 0.00176 1.21130 64 A39 0.00174 -0.01148 0.000001000.00000 65 A40 0.01689 0.01403 0.000001000.00000 66 A41 0.00057 -0.00200 0.000001000.00000 67 A42 -0.01544 0.00111 0.000001000.00000 68 A43 -0.00281 -0.01596 0.000001000.00000 69 A44 0.02745 0.00504 0.000001000.00000 70 A45 -0.00290 0.01374 0.000001000.00000 71 A46 -0.00383 -0.00761 0.000001000.00000 72 A47 -0.01888 0.00477 0.000001000.00000 73 A48 -0.00584 -0.01449 0.000001000.00000 74 A49 0.00257 -0.00244 0.000001000.00000 75 D1 -0.23289 0.02691 0.000001000.00000 76 D2 -0.13138 0.04474 0.000001000.00000 77 D3 0.23064 -0.02666 0.000001000.00000 78 D4 0.13192 -0.04282 0.000001000.00000 79 D5 0.00322 0.00294 0.000001000.00000 80 D6 -0.15960 0.13308 0.000001000.00000 81 D7 -0.08366 0.08935 0.000001000.00000 82 D8 0.16092 -0.12904 0.000001000.00000 83 D9 -0.00189 0.00110 0.000001000.00000 84 D10 0.07405 -0.04263 0.000001000.00000 85 D11 0.08878 -0.08988 0.000001000.00000 86 D12 -0.07403 0.04026 0.000001000.00000 87 D13 0.00191 -0.00347 0.000001000.00000 88 D14 -0.05499 -0.11702 0.000001000.00000 89 D15 0.07067 -0.09713 0.000001000.00000 90 D16 -0.13860 0.01427 0.000001000.00000 91 D17 -0.01294 0.03416 0.000001000.00000 92 D18 -0.09872 -0.00450 0.000001000.00000 93 D19 0.02693 0.01539 0.000001000.00000 94 D20 0.05162 0.00461 0.000001000.00000 95 D21 0.07962 0.00481 0.000001000.00000 96 D22 0.11530 -0.01374 0.000001000.00000 97 D23 -0.03120 0.00229 0.000001000.00000 98 D24 -0.00321 0.00249 0.000001000.00000 99 D25 0.03247 -0.01605 0.000001000.00000 100 D26 -0.09596 0.00119 0.000001000.00000 101 D27 -0.06796 0.00140 0.000001000.00000 102 D28 -0.03228 -0.01715 0.000001000.00000 103 D29 0.14379 -0.01615 0.000001000.00000 104 D30 0.01609 -0.03893 0.000001000.00000 105 D31 0.06857 0.11056 0.000001000.00000 106 D32 -0.05913 0.08779 0.000001000.00000 107 D33 0.04565 0.02472 0.000001000.00000 108 D34 -0.08206 0.00195 0.000001000.00000 109 D35 0.04886 -0.01096 0.000001000.00000 110 D36 0.01066 -0.00894 0.000001000.00000 111 D37 -0.03216 0.00740 0.000001000.00000 112 D38 -0.03828 -0.01717 0.000001000.00000 113 D39 -0.07648 -0.01515 0.000001000.00000 114 D40 -0.11930 0.00119 0.000001000.00000 115 D41 0.12308 -0.01095 0.000001000.00000 116 D42 0.08488 -0.00893 0.000001000.00000 117 D43 0.04207 0.00741 0.000001000.00000 118 D44 0.03246 -0.03814 0.000001000.00000 119 D45 0.02867 -0.07041 0.000001000.00000 120 D46 -0.00692 0.01806 0.000001000.00000 121 D47 -0.01071 -0.01421 0.000001000.00000 122 D48 0.03282 -0.10909 0.000001000.00000 123 D49 0.02903 -0.14135 0.000001000.00000 124 D50 -0.00782 0.00958 0.000001000.00000 125 D51 -0.00874 0.01202 0.000001000.00000 126 D52 -0.01668 0.03117 0.000001000.00000 127 D53 -0.01330 0.08011 0.000001000.00000 128 D54 -0.01422 0.08254 0.000001000.00000 129 D55 -0.02216 0.10169 0.000001000.00000 130 D56 0.02695 -0.04797 0.000001000.00000 131 D57 0.02603 -0.04554 0.000001000.00000 132 D58 0.01809 -0.02639 0.000001000.00000 133 D59 -0.00032 0.00974 0.000001000.00000 134 D60 -0.00336 -0.02596 0.000001000.00000 135 D61 0.00198 0.03841 0.000001000.00000 136 D62 -0.00106 0.00271 0.000001000.00000 137 D63 -0.07676 0.04206 0.000001000.00000 138 D64 0.00750 -0.03339 0.000001000.00000 139 D65 -0.03995 0.09694 0.000001000.00000 140 D66 -0.07258 0.08093 0.000001000.00000 141 D67 0.01167 0.00548 0.000001000.00000 142 D68 -0.03577 0.13581 0.000001000.00000 143 D69 0.07772 -0.04891 0.000001000.00000 144 D70 0.07064 -0.02877 0.000001000.00000 145 D71 0.06990 -0.02845 0.000001000.00000 146 D72 0.04060 -0.09694 0.000001000.00000 147 D73 0.03352 -0.07680 0.000001000.00000 148 D74 0.03279 -0.07648 0.000001000.00000 149 D75 -0.00557 0.03155 0.000001000.00000 150 D76 -0.01265 0.05169 0.000001000.00000 151 D77 -0.01338 0.05201 0.000001000.00000 152 D78 -0.00765 -0.00056 0.000001000.00000 153 D79 -0.00915 -0.02549 0.000001000.00000 154 D80 0.00138 -0.01714 0.000001000.00000 155 D81 -0.00905 0.02678 0.000001000.00000 156 D82 -0.01056 0.00185 0.000001000.00000 157 D83 -0.00003 0.01020 0.000001000.00000 158 D84 -0.01856 0.01595 0.000001000.00000 159 D85 -0.02007 -0.00898 0.000001000.00000 160 D86 -0.00954 -0.00064 0.000001000.00000 RFO step: Lambda0=5.641521512D-06 Lambda=-4.71598194D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04872842 RMS(Int)= 0.00155141 Iteration 2 RMS(Cart)= 0.00189053 RMS(Int)= 0.00041507 Iteration 3 RMS(Cart)= 0.00000203 RMS(Int)= 0.00041506 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00041506 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66016 0.00237 0.00000 0.00082 0.00098 2.66114 R2 2.66197 0.00253 0.00000 0.00049 0.00061 2.66258 R3 2.06399 0.00060 0.00000 0.00240 0.00240 2.06639 R4 2.65296 0.00629 0.00000 0.03047 0.03025 2.68321 R5 2.80297 0.00448 0.00000 0.01625 0.01616 2.81912 R6 4.09036 0.00013 0.00000 0.00305 0.00270 4.09307 R7 2.06614 0.00055 0.00000 0.00191 0.00191 2.06806 R8 2.80737 0.00474 0.00000 0.01591 0.01590 2.82327 R9 4.06412 0.00057 0.00000 0.00522 0.00553 4.06965 R10 2.30607 0.00062 0.00000 0.00036 0.00036 2.30644 R11 2.30678 0.00019 0.00000 0.00005 0.00005 2.30684 R12 2.61003 0.01378 0.00000 0.05348 0.05365 2.66367 R13 2.08152 0.00096 0.00000 0.00487 0.00487 2.08639 R14 2.82883 -0.00634 0.00000 -0.02809 -0.02808 2.80076 R15 2.63500 0.00351 0.00000 0.00637 0.00631 2.64131 R16 2.07787 0.00119 0.00000 0.00405 0.00405 2.08192 R17 2.65572 -0.01117 0.00000 -0.04922 -0.04946 2.60626 R18 2.08220 -0.00136 0.00000 -0.00401 -0.00401 2.07819 R19 2.08695 -0.00216 0.00000 -0.00523 -0.00523 2.08172 R20 2.83895 -0.00784 0.00000 -0.04171 -0.04166 2.79730 R21 2.12056 -0.00010 0.00000 0.00192 0.00192 2.12248 R22 2.12952 0.00010 0.00000 -0.00183 -0.00183 2.12768 R23 2.85017 0.01197 0.00000 0.05230 0.05246 2.90263 R24 2.12418 -0.00042 0.00000 -0.00201 -0.00201 2.12217 R25 2.12780 -0.00041 0.00000 -0.00069 -0.00069 2.12711 A1 1.88503 0.00015 0.00000 0.00250 0.00242 1.88745 A2 2.20035 0.00082 0.00000 -0.00067 -0.00074 2.19961 A3 2.11512 0.00027 0.00000 0.00156 0.00151 2.11663 A4 1.54204 -0.00036 0.00000 0.00229 0.00237 1.54442 A5 1.87144 -0.00118 0.00000 -0.00711 -0.00706 1.86438 A6 1.89069 -0.00054 0.00000 -0.00847 -0.00906 1.88162 A7 1.70548 0.00128 0.00000 0.02155 0.02201 1.72749 A8 2.20537 -0.00026 0.00000 -0.00705 -0.00731 2.19806 A9 1.86815 -0.00062 0.00000 -0.00590 -0.00573 1.86241 A10 1.85977 0.00072 0.00000 0.01025 0.00995 1.86972 A11 2.09246 0.00072 0.00000 0.01721 0.01726 2.10972 A12 1.53963 0.00021 0.00000 0.00020 0.00049 1.54012 A13 1.78639 -0.00061 0.00000 -0.01879 -0.01862 1.76777 A14 1.89918 0.00065 0.00000 0.00623 0.00573 1.90491 A15 2.03090 -0.00064 0.00000 -0.00500 -0.00524 2.02567 A16 2.35300 0.00001 0.00000 -0.00061 -0.00085 2.35215 A17 1.89819 0.00107 0.00000 0.00721 0.00679 1.90498 A18 2.03070 -0.00089 0.00000 -0.00592 -0.00589 2.02481 A19 2.35401 -0.00018 0.00000 -0.00065 -0.00062 2.35339 A20 1.69851 -0.00093 0.00000 -0.01502 -0.01459 1.68392 A21 1.69875 -0.00007 0.00000 0.00603 0.00633 1.70508 A22 1.67731 0.00056 0.00000 -0.01799 -0.01886 1.65845 A23 2.08864 0.00252 0.00000 0.01526 0.01513 2.10377 A24 2.07938 -0.00260 0.00000 0.00383 0.00315 2.08253 A25 2.04019 0.00026 0.00000 -0.00812 -0.00768 2.03251 A26 2.05661 -0.00168 0.00000 0.00639 0.00625 2.06286 A27 2.10734 0.00173 0.00000 0.00026 0.00025 2.10759 A28 2.10653 -0.00008 0.00000 -0.00600 -0.00582 2.10071 A29 2.06372 0.00266 0.00000 0.00260 0.00183 2.06555 A30 2.10173 -0.00043 0.00000 0.00386 0.00380 2.10553 A31 2.10912 -0.00231 0.00000 -0.01167 -0.01159 2.09753 A32 1.67006 0.00194 0.00000 0.01574 0.01599 1.68605 A33 1.71754 0.00033 0.00000 -0.00485 -0.00481 1.71273 A34 1.64393 -0.00158 0.00000 0.01080 0.01044 1.65437 A35 2.09095 -0.00134 0.00000 -0.00615 -0.00609 2.08486 A36 2.10716 0.00131 0.00000 -0.00063 -0.00144 2.10572 A37 2.02693 -0.00022 0.00000 -0.00115 -0.00066 2.02627 A38 1.93601 -0.00100 0.00000 -0.01697 -0.01591 1.92010 A39 1.87137 0.00032 0.00000 -0.00251 -0.00233 1.86904 A40 1.97776 -0.00210 0.00000 -0.00106 -0.00309 1.97466 A41 1.86076 -0.00041 0.00000 -0.00082 -0.00127 1.85949 A42 1.91444 0.00254 0.00000 0.01027 0.01028 1.92471 A43 1.89898 0.00072 0.00000 0.01138 0.01249 1.91147 A44 1.97599 0.00228 0.00000 0.01311 0.01126 1.98725 A45 1.92421 -0.00153 0.00000 -0.01637 -0.01630 1.90791 A46 1.89640 -0.00247 0.00000 -0.02268 -0.02184 1.87456 A47 1.90982 0.00024 0.00000 0.01118 0.01193 1.92174 A48 1.90028 0.00096 0.00000 0.01029 0.01080 1.91109 A49 1.85287 0.00042 0.00000 0.00399 0.00333 1.85620 D1 -0.06169 0.00094 0.00000 0.03554 0.03561 -0.02608 D2 3.09282 -0.00010 0.00000 -0.00525 -0.00508 3.08774 D3 0.07243 -0.00085 0.00000 -0.03748 -0.03763 0.03480 D4 -3.04728 -0.00092 0.00000 -0.06164 -0.06180 -3.10908 D5 0.06849 -0.00002 0.00000 -0.03102 -0.03096 0.03753 D6 2.70013 -0.00013 0.00000 -0.01715 -0.01712 2.68300 D7 -1.68176 -0.00077 0.00000 -0.03644 -0.03632 -1.71807 D8 -2.61432 0.00019 0.00000 -0.01731 -0.01733 -2.63166 D9 0.01732 0.00008 0.00000 -0.00344 -0.00350 0.01381 D10 1.91862 -0.00056 0.00000 -0.02272 -0.02270 1.89592 D11 1.84456 -0.00054 0.00000 -0.03519 -0.03550 1.80905 D12 -1.80699 -0.00065 0.00000 -0.02133 -0.02167 -1.82866 D13 0.09432 -0.00129 0.00000 -0.04061 -0.04087 0.05345 D14 -2.76568 0.00049 0.00000 0.03882 0.03883 -2.72685 D15 0.34824 0.00057 0.00000 0.06931 0.06941 0.41764 D16 -0.05581 0.00049 0.00000 0.02537 0.02544 -0.03036 D17 3.05811 0.00057 0.00000 0.05586 0.05602 3.11413 D18 1.89858 0.00008 0.00000 0.02266 0.02220 1.92078 D19 -1.27069 0.00016 0.00000 0.05315 0.05277 -1.21792 D20 -3.12177 -0.00176 0.00000 0.01510 0.01505 -3.10673 D21 -1.00447 0.00061 0.00000 0.02882 0.02874 -0.97572 D22 1.05837 0.00098 0.00000 0.01798 0.01823 1.07660 D23 0.93333 -0.00239 0.00000 0.01678 0.01688 0.95020 D24 3.05063 -0.00001 0.00000 0.03050 0.03057 3.08120 D25 -1.16971 0.00035 0.00000 0.01965 0.02006 -1.14966 D26 -1.00542 -0.00148 0.00000 0.01805 0.01820 -0.98722 D27 1.11189 0.00090 0.00000 0.03177 0.03189 1.14378 D28 -3.10846 0.00126 0.00000 0.02093 0.02138 -3.08708 D29 0.02667 -0.00065 0.00000 -0.01980 -0.01972 0.00695 D30 -3.13123 0.00066 0.00000 0.03169 0.03174 -3.09949 D31 2.69767 -0.00106 0.00000 -0.01486 -0.01482 2.68285 D32 -0.46024 0.00025 0.00000 0.03664 0.03663 -0.42360 D33 -1.92552 -0.00097 0.00000 -0.02116 -0.02104 -1.94656 D34 1.19976 0.00033 0.00000 0.03034 0.03042 1.23018 D35 -1.08377 -0.00091 0.00000 0.02455 0.02443 -1.05934 D36 3.08222 -0.00005 0.00000 0.02822 0.02798 3.11020 D37 1.03647 0.00045 0.00000 0.02796 0.02732 1.06379 D38 2.97317 -0.00085 0.00000 0.03002 0.03010 3.00327 D39 0.85598 0.00001 0.00000 0.03369 0.03366 0.88963 D40 -1.18977 0.00051 0.00000 0.03343 0.03299 -1.15678 D41 0.87467 -0.00159 0.00000 0.01400 0.01393 0.88860 D42 -1.24253 -0.00072 0.00000 0.01767 0.01749 -1.22504 D43 2.99491 -0.00023 0.00000 0.01741 0.01682 3.01173 D44 -1.13914 0.00017 0.00000 -0.01346 -0.01364 -1.15278 D45 1.83305 -0.00001 0.00000 -0.00974 -0.00963 1.82342 D46 -2.93301 0.00017 0.00000 -0.01535 -0.01593 -2.94894 D47 0.03919 -0.00002 0.00000 -0.01163 -0.01193 0.02726 D48 0.62721 -0.00035 0.00000 -0.04251 -0.04358 0.58363 D49 -2.68378 -0.00053 0.00000 -0.03879 -0.03957 -2.72336 D50 -1.09402 -0.00038 0.00000 0.08300 0.08274 -1.01128 D51 -3.11930 0.00046 0.00000 0.09445 0.09387 -3.02542 D52 1.06826 0.00062 0.00000 0.08260 0.08176 1.15003 D53 -2.87257 0.00096 0.00000 0.11031 0.11020 -2.76237 D54 1.38534 0.00180 0.00000 0.12176 0.12133 1.50667 D55 -0.71029 0.00196 0.00000 0.10992 0.10922 -0.60107 D56 0.67622 -0.00010 0.00000 0.07846 0.07837 0.75460 D57 -1.34906 0.00073 0.00000 0.08991 0.08951 -1.25955 D58 2.83850 0.00090 0.00000 0.07806 0.07740 2.91590 D59 0.01248 0.00044 0.00000 0.01001 0.00972 0.02220 D60 3.01460 -0.00044 0.00000 -0.03288 -0.03309 2.98151 D61 -2.95980 0.00044 0.00000 0.00565 0.00513 -2.95468 D62 0.04232 -0.00044 0.00000 -0.03723 -0.03768 0.00464 D63 1.16802 -0.00107 0.00000 -0.01498 -0.01493 1.15309 D64 2.96718 0.00018 0.00000 -0.01252 -0.01233 2.95485 D65 -0.54793 -0.00065 0.00000 -0.03727 -0.03684 -0.58476 D66 -1.83349 -0.00034 0.00000 0.02679 0.02640 -1.80709 D67 -0.03433 0.00091 0.00000 0.02926 0.02901 -0.00532 D68 2.73375 0.00008 0.00000 0.00451 0.00449 2.73825 D69 -1.31339 -0.00016 0.00000 0.07285 0.07287 -1.24052 D70 0.83253 0.00064 0.00000 0.08455 0.08415 0.91668 D71 2.85635 -0.00113 0.00000 0.06722 0.06735 2.92370 D72 0.41725 0.00137 0.00000 0.09787 0.09786 0.51510 D73 2.56317 0.00217 0.00000 0.10957 0.10914 2.67231 D74 -1.69620 0.00040 0.00000 0.09224 0.09234 -1.60386 D75 -3.08478 0.00032 0.00000 0.07296 0.07302 -3.01176 D76 -0.93886 0.00112 0.00000 0.08466 0.08431 -0.85456 D77 1.08496 -0.00064 0.00000 0.06732 0.06751 1.15246 D78 0.18036 0.00061 0.00000 -0.11247 -0.11310 0.06725 D79 -1.97351 0.00081 0.00000 -0.10883 -0.10892 -2.08243 D80 2.29160 -0.00036 0.00000 -0.12544 -0.12582 2.16578 D81 2.35437 -0.00030 0.00000 -0.12761 -0.12835 2.22602 D82 0.20051 -0.00009 0.00000 -0.12397 -0.12417 0.07634 D83 -1.81756 -0.00126 0.00000 -0.14057 -0.14107 -1.95863 D84 -1.89948 0.00104 0.00000 -0.11642 -0.11677 -2.01624 D85 2.22985 0.00124 0.00000 -0.11278 -0.11259 2.11726 D86 0.21177 0.00008 0.00000 -0.12939 -0.12948 0.08229 Item Value Threshold Converged? Maximum Force 0.013778 0.000450 NO RMS Force 0.002258 0.000300 NO Maximum Displacement 0.253731 0.001800 NO RMS Displacement 0.048684 0.001200 NO Predicted change in Energy=-3.168716D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.064658 -0.009162 -0.418970 2 6 0 -0.243346 0.666937 0.928363 3 1 0 0.165983 1.281425 1.734937 4 6 0 -0.222963 -0.751457 0.866390 5 1 0 0.176048 -1.422242 1.633514 6 6 0 -1.382025 -1.160998 0.017320 7 6 0 -1.423704 1.116815 0.134715 8 8 0 -1.855428 -2.229938 -0.333269 9 8 0 -1.924281 2.199453 -0.125070 10 6 0 1.332386 1.408987 -0.359192 11 6 0 0.922211 0.726387 -1.522231 12 6 0 0.993844 -0.669481 -1.528556 13 6 0 1.436272 -1.307656 -0.388770 14 1 0 1.125995 2.486937 -0.239182 15 1 0 0.412956 1.261566 -2.339544 16 1 0 0.547857 -1.249830 -2.349347 17 1 0 1.334368 -2.401416 -0.306176 18 6 0 2.438482 0.853740 0.456198 19 1 0 2.383741 1.256330 1.503305 20 1 0 3.400234 1.238298 0.014783 21 6 0 2.461184 -0.681959 0.476818 22 1 0 2.337668 -1.055816 1.528536 23 1 0 3.466492 -1.047564 0.126528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.364232 0.000000 3 H 3.358673 1.093484 0.000000 4 C 2.365373 1.419893 2.244607 0.000000 5 H 3.351156 2.244504 2.705588 1.094368 0.000000 6 C 1.408212 2.338361 3.363327 1.494011 2.260072 7 C 1.408976 1.491815 2.261617 2.338283 3.354463 8 O 2.232256 3.547169 4.548983 2.507993 2.940663 9 O 2.232501 2.506764 2.944758 3.547582 4.540999 10 C 3.681661 2.165957 2.400447 2.930645 3.650186 11 C 3.267967 2.714309 3.389557 3.033309 3.889999 12 C 3.319885 3.058285 3.891243 2.687584 3.351734 13 C 3.734100 2.907744 3.581495 2.153566 2.385566 14 H 4.055009 2.559425 2.504401 3.678202 4.437462 15 H 3.382592 3.385785 4.082008 3.838577 4.800432 16 H 3.477190 3.878580 4.820213 3.344175 4.003892 17 H 4.158002 3.664432 4.369735 2.553931 2.462293 18 C 4.667846 2.729476 2.642411 3.134996 3.418300 19 H 5.008479 2.753094 2.229962 3.351384 3.473559 20 H 5.622219 3.799574 3.663492 4.220417 4.482649 21 C 4.662439 3.055798 3.271955 2.713161 2.666048 22 H 4.926331 3.160652 3.197110 2.662312 2.194969 23 H 5.654155 4.164776 4.347934 3.774541 3.638463 6 7 8 9 10 6 C 0.000000 7 C 2.281217 0.000000 8 O 1.220515 3.406780 0.000000 9 O 3.406896 1.220725 4.434816 0.000000 10 C 3.756942 2.815198 4.837831 3.359394 0.000000 11 C 3.352901 2.898487 4.227147 3.496356 1.409556 12 C 2.876817 3.435384 3.461515 4.326200 2.408745 13 C 2.851178 3.785704 3.418914 4.864428 2.718790 14 H 4.434341 2.918561 5.580918 3.065917 1.104072 15 H 3.826955 3.084839 4.621830 3.353536 2.188351 16 H 3.055069 3.957098 3.286482 4.791286 3.412552 17 H 3.003678 4.492138 3.194517 5.640885 3.810773 18 C 4.341434 3.884461 5.345090 4.602446 1.482096 19 H 4.715148 4.048350 5.787713 4.701078 2.144189 20 H 5.350386 4.826958 6.306487 5.412378 2.108314 21 C 3.900112 4.294762 4.656782 5.281771 2.518960 22 H 4.016336 4.561906 4.735708 5.612076 3.263336 23 H 4.851074 5.347768 5.471038 6.298163 3.290134 11 12 13 14 15 11 C 0.000000 12 C 1.397719 0.000000 13 C 2.384601 1.379174 0.000000 14 H 2.187986 3.412173 3.810195 0.000000 15 H 1.101707 2.173494 3.384316 2.534064 0.000000 16 H 2.174786 1.099731 2.153250 4.330181 2.515036 17 H 3.381097 2.147037 1.101598 4.893251 4.289642 18 C 2.495892 2.889019 2.527851 2.207602 3.476385 19 H 3.401585 3.851330 3.324405 2.476404 4.318740 20 H 2.960585 3.436892 3.240661 2.606869 3.803581 21 C 2.889304 2.484908 1.480265 3.512448 3.988036 22 H 3.806172 3.361685 2.133542 4.140541 4.902736 23 H 3.512645 2.999373 2.110681 4.254923 4.553864 16 17 18 19 20 16 H 0.000000 17 H 2.473722 0.000000 18 C 3.983786 3.520841 0.000000 19 H 4.949165 4.213611 1.123169 0.000000 20 H 4.462729 4.197420 1.125922 1.802577 0.000000 21 C 3.459843 2.199847 1.536006 2.194684 2.186934 22 H 4.275400 2.486648 2.192368 2.312743 2.946770 23 H 3.832663 2.562441 2.186423 2.894097 2.289551 21 22 23 21 C 0.000000 22 H 1.123002 0.000000 23 H 1.125617 1.799982 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 2.141717 0.020170 0.233804 2 6 0 0.262763 0.710035 -1.024452 3 1 0 -0.186869 1.350487 -1.788232 4 6 0 0.279825 -0.709746 -1.029355 5 1 0 -0.126104 -1.354285 -1.815125 6 6 0 1.474790 -1.127688 -0.235974 7 6 0 1.455768 1.153426 -0.246213 8 8 0 1.985536 -2.198936 0.049022 9 8 0 1.936990 2.235614 0.049532 10 6 0 -1.289951 1.349152 0.343751 11 6 0 -0.826608 0.624054 1.460171 12 6 0 -0.863060 -0.771991 1.402320 13 6 0 -1.324856 -1.367703 0.247335 14 1 0 -1.114454 2.436616 0.268935 15 1 0 -0.305559 1.133755 2.286290 16 1 0 -0.377209 -1.378046 2.180815 17 1 0 -1.198255 -2.453329 0.109837 18 6 0 -2.406798 0.803526 -0.463436 19 1 0 -2.394963 1.255906 -1.491406 20 1 0 -3.363577 1.141449 0.024500 21 6 0 -2.391705 -0.729596 -0.556306 22 1 0 -2.291868 -1.050506 -1.627839 23 1 0 -3.376089 -1.137648 -0.193682 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2574526 0.8584418 0.6503762 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.5943969767 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\endo\JOH_endo_OST2_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.001554 0.000573 0.002444 Ang= 0.34 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.502259122744E-01 A.U. after 15 cycles NFock= 14 Conv=0.45D-08 -V/T= 0.9989 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 0.000493560 -0.000001621 0.001139946 2 6 -0.001658252 -0.009597443 -0.003395100 3 1 -0.001553688 -0.000735853 -0.000345395 4 6 -0.002161888 0.010077583 -0.001618556 5 1 -0.001496669 0.000709020 -0.000694245 6 6 0.001650755 0.001447292 0.004395065 7 6 0.003463032 -0.001331037 0.000573799 8 8 0.001055255 -0.000212298 -0.000642236 9 8 0.000323318 0.000103258 0.000526528 10 6 -0.011202057 -0.007760301 -0.015048562 11 6 0.004392613 0.008785175 0.010490358 12 6 -0.006222418 0.011167681 -0.012152195 13 6 0.000047891 -0.009825559 0.008755742 14 1 -0.000111243 -0.001715695 -0.001705962 15 1 0.000849021 -0.000167860 0.001356204 16 1 -0.000508560 0.000600559 -0.001937743 17 1 0.000056368 -0.001882885 0.000803732 18 6 0.003161165 -0.009098002 0.002367225 19 1 0.000608265 -0.001588925 -0.000256190 20 1 0.000812235 -0.001456996 0.000583026 21 6 0.006053776 0.009279891 0.005938575 22 1 0.001246508 0.001516868 0.000740061 23 1 0.000701011 0.001687149 0.000125925 ------------------------------------------------------------------- Cartesian Forces: Max 0.015048562 RMS 0.004895348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016211026 RMS 0.002583431 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 13 14 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11229 -0.01459 0.00254 0.00650 0.00919 Eigenvalues --- 0.01283 0.01315 0.01529 0.01674 0.02174 Eigenvalues --- 0.02427 0.02601 0.03141 0.03387 0.03450 Eigenvalues --- 0.04339 0.04593 0.04821 0.05146 0.06086 Eigenvalues --- 0.06868 0.07298 0.07351 0.07848 0.08426 Eigenvalues --- 0.08808 0.09221 0.10051 0.10409 0.10853 Eigenvalues --- 0.11155 0.12907 0.13560 0.14801 0.15717 Eigenvalues --- 0.15819 0.20055 0.22288 0.22944 0.24993 Eigenvalues --- 0.25862 0.27085 0.27635 0.29399 0.30132 Eigenvalues --- 0.34212 0.34826 0.35507 0.35600 0.35763 Eigenvalues --- 0.35779 0.35807 0.36010 0.36392 0.36845 Eigenvalues --- 0.37237 0.37990 0.40824 0.54476 0.58036 Eigenvalues --- 0.73565 1.10355 1.211421000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R6 R9 R4 R12 D49 1 0.57702 0.55717 -0.17717 -0.14757 -0.14344 D68 D6 D8 R17 D48 1 0.13550 0.12822 -0.12660 -0.11944 -0.11241 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07169 -0.01041 0.00158 -0.11229 2 R2 0.07072 -0.00678 0.00442 -0.01459 3 R3 -0.00095 -0.00519 0.00033 0.00254 4 R4 0.00068 -0.17717 0.00067 0.00650 5 R5 -0.00048 -0.02409 -0.00056 0.00919 6 R6 -0.48931 0.57702 0.00009 0.01283 7 R7 -0.00102 -0.00479 -0.00024 0.01315 8 R8 0.00042 -0.02464 0.00015 0.01529 9 R9 -0.42496 0.55717 -0.00032 0.01674 10 R10 -0.00252 -0.01563 0.00027 0.02174 11 R11 -0.00254 -0.01557 0.00026 0.02427 12 R12 0.00533 -0.14757 -0.00006 0.02601 13 R13 -0.00197 0.00174 0.00014 0.03141 14 R14 0.00457 -0.02257 0.00029 0.03387 15 R15 -0.10405 0.08680 0.00008 0.03450 16 R16 -0.00249 0.00484 0.00006 0.04339 17 R17 0.00985 -0.11944 0.00019 0.04593 18 R18 -0.00233 0.00615 0.00019 0.04821 19 R19 -0.00177 0.00008 -0.00002 0.05146 20 R20 0.01169 -0.02563 -0.00006 0.06086 21 R21 -0.00317 0.00337 0.00037 0.06868 22 R22 -0.00359 0.00650 -0.00016 0.07298 23 R23 -0.09870 -0.00859 -0.00029 0.07351 24 R24 -0.00315 0.00382 -0.00052 0.07848 25 R25 -0.00357 0.00672 -0.00002 0.08426 26 A1 0.06191 -0.03780 -0.00125 0.08808 27 A2 0.06356 0.02990 -0.00147 0.09221 28 A3 -0.15524 0.00883 0.00076 0.10051 29 A4 0.03382 -0.07316 0.00138 0.10409 30 A5 0.04059 0.02013 -0.00020 0.10853 31 A6 0.01043 -0.00518 0.00027 0.11155 32 A7 0.04485 -0.04210 -0.00014 0.12907 33 A8 0.07080 0.03016 -0.00033 0.13560 34 A9 0.03767 0.02365 0.00198 0.14801 35 A10 0.06618 -0.03191 0.00049 0.15717 36 A11 -0.16240 0.00789 0.00081 0.15819 37 A12 0.00045 -0.05662 0.00165 0.20055 38 A13 0.02805 -0.03319 0.00269 0.22288 39 A14 -0.07306 -0.00299 -0.00413 0.22944 40 A15 0.07090 -0.00726 -0.00002 0.24993 41 A16 0.00557 0.01082 -0.00176 0.25862 42 A17 -0.07539 -0.00179 0.00345 0.27085 43 A18 0.07070 -0.01085 -0.00030 0.27635 44 A19 0.00441 0.01259 0.00024 0.29399 45 A20 0.01256 -0.03905 -0.00247 0.30132 46 A21 0.02015 -0.02657 -0.00793 0.34212 47 A22 0.00777 -0.05156 -0.01917 0.34826 48 A23 0.02014 0.01307 -0.00059 0.35507 49 A24 -0.06624 0.03626 -0.00651 0.35600 50 A25 0.03029 -0.00481 -0.00471 0.35763 51 A26 0.02487 0.01381 0.00047 0.35779 52 A27 -0.00504 0.00853 -0.00135 0.35807 53 A28 -0.02018 -0.02652 0.00046 0.36010 54 A29 0.02686 0.01206 -0.01440 0.36392 55 A30 -0.02077 -0.02952 -0.00359 0.36845 56 A31 -0.00638 0.01122 -0.00911 0.37237 57 A32 -0.01591 -0.02635 0.01024 0.37990 58 A33 0.07399 -0.05388 -0.00737 0.40824 59 A34 -0.01407 -0.03715 -0.00073 0.54476 60 A35 0.02533 0.01772 -0.00057 0.58036 61 A36 -0.07529 0.02727 -0.00459 0.73565 62 A37 0.03304 0.00007 -0.00006 1.10355 63 A38 -0.00023 0.01335 -0.00152 1.21142 64 A39 0.00006 -0.01102 0.000001000.00000 65 A40 0.01919 0.01389 0.000001000.00000 66 A41 0.00093 -0.00203 0.000001000.00000 67 A42 -0.01700 0.00016 0.000001000.00000 68 A43 -0.00345 -0.01587 0.000001000.00000 69 A44 0.02590 0.00518 0.000001000.00000 70 A45 -0.00272 0.01398 0.000001000.00000 71 A46 -0.00167 -0.00735 0.000001000.00000 72 A47 -0.01864 0.00517 0.000001000.00000 73 A48 -0.00604 -0.01592 0.000001000.00000 74 A49 0.00214 -0.00193 0.000001000.00000 75 D1 -0.23685 0.03454 0.000001000.00000 76 D2 -0.13407 0.05184 0.000001000.00000 77 D3 0.23523 -0.03482 0.000001000.00000 78 D4 0.13573 -0.05224 0.000001000.00000 79 D5 0.00336 0.00134 0.000001000.00000 80 D6 -0.15649 0.12822 0.000001000.00000 81 D7 -0.08165 0.08758 0.000001000.00000 82 D8 0.15845 -0.12660 0.000001000.00000 83 D9 -0.00140 0.00029 0.000001000.00000 84 D10 0.07344 -0.04036 0.000001000.00000 85 D11 0.08683 -0.08555 0.000001000.00000 86 D12 -0.07301 0.04134 0.000001000.00000 87 D13 0.00182 0.00069 0.000001000.00000 88 D14 -0.06429 -0.10685 0.000001000.00000 89 D15 0.06173 -0.08473 0.000001000.00000 90 D16 -0.14205 0.02040 0.000001000.00000 91 D17 -0.01603 0.04252 0.000001000.00000 92 D18 -0.10149 0.00427 0.000001000.00000 93 D19 0.02453 0.02639 0.000001000.00000 94 D20 0.05039 0.00760 0.000001000.00000 95 D21 0.07849 0.00626 0.000001000.00000 96 D22 0.11444 -0.01340 0.000001000.00000 97 D23 -0.03298 0.00482 0.000001000.00000 98 D24 -0.00488 0.00348 0.000001000.00000 99 D25 0.03107 -0.01618 0.000001000.00000 100 D26 -0.09845 0.00143 0.000001000.00000 101 D27 -0.07035 0.00009 0.000001000.00000 102 D28 -0.03439 -0.01957 0.000001000.00000 103 D29 0.14603 -0.02090 0.000001000.00000 104 D30 0.01494 -0.04229 0.000001000.00000 105 D31 0.07222 0.10553 0.000001000.00000 106 D32 -0.05888 0.08413 0.000001000.00000 107 D33 0.04946 0.01956 0.000001000.00000 108 D34 -0.08164 -0.00183 0.000001000.00000 109 D35 0.04730 -0.00770 0.000001000.00000 110 D36 0.00849 -0.00786 0.000001000.00000 111 D37 -0.03490 0.00869 0.000001000.00000 112 D38 -0.04118 -0.01297 0.000001000.00000 113 D39 -0.07999 -0.01313 0.000001000.00000 114 D40 -0.12338 0.00342 0.000001000.00000 115 D41 0.12251 -0.00608 0.000001000.00000 116 D42 0.08370 -0.00623 0.000001000.00000 117 D43 0.04031 0.01031 0.000001000.00000 118 D44 0.03103 -0.03690 0.000001000.00000 119 D45 0.02669 -0.06793 0.000001000.00000 120 D46 -0.00591 0.01603 0.000001000.00000 121 D47 -0.01025 -0.01501 0.000001000.00000 122 D48 0.03363 -0.11241 0.000001000.00000 123 D49 0.02930 -0.14344 0.000001000.00000 124 D50 -0.01157 0.01597 0.000001000.00000 125 D51 -0.01258 0.01758 0.000001000.00000 126 D52 -0.02006 0.03638 0.000001000.00000 127 D53 -0.01804 0.08469 0.000001000.00000 128 D54 -0.01905 0.08630 0.000001000.00000 129 D55 -0.02653 0.10510 0.000001000.00000 130 D56 0.02102 -0.04208 0.000001000.00000 131 D57 0.02001 -0.04047 0.000001000.00000 132 D58 0.01253 -0.02167 0.000001000.00000 133 D59 0.00090 0.01073 0.000001000.00000 134 D60 -0.00145 -0.02664 0.000001000.00000 135 D61 0.00375 0.03821 0.000001000.00000 136 D62 0.00140 0.00084 0.000001000.00000 137 D63 -0.07692 0.03955 0.000001000.00000 138 D64 0.00679 -0.03535 0.000001000.00000 139 D65 -0.03404 0.09390 0.000001000.00000 140 D66 -0.07300 0.08114 0.000001000.00000 141 D67 0.01071 0.00625 0.000001000.00000 142 D68 -0.03012 0.13550 0.000001000.00000 143 D69 0.07434 -0.04438 0.000001000.00000 144 D70 0.06642 -0.02325 0.000001000.00000 145 D71 0.06666 -0.02232 0.000001000.00000 146 D72 0.03213 -0.09308 0.000001000.00000 147 D73 0.02421 -0.07195 0.000001000.00000 148 D74 0.02445 -0.07101 0.000001000.00000 149 D75 -0.00802 0.03563 0.000001000.00000 150 D76 -0.01594 0.05676 0.000001000.00000 151 D77 -0.01570 0.05769 0.000001000.00000 152 D78 -0.00376 -0.00831 0.000001000.00000 153 D79 -0.00469 -0.03439 0.000001000.00000 154 D80 0.00706 -0.02571 0.000001000.00000 155 D81 -0.00299 0.01941 0.000001000.00000 156 D82 -0.00392 -0.00667 0.000001000.00000 157 D83 0.00783 0.00202 0.000001000.00000 158 D84 -0.01387 0.00760 0.000001000.00000 159 D85 -0.01480 -0.01848 0.000001000.00000 160 D86 -0.00305 -0.00980 0.000001000.00000 RFO step: Lambda0=2.229137663D-05 Lambda=-1.60677817D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05268005 RMS(Int)= 0.00275098 Iteration 2 RMS(Cart)= 0.00308590 RMS(Int)= 0.00056379 Iteration 3 RMS(Cart)= 0.00001970 RMS(Int)= 0.00056340 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00056340 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66114 -0.00134 0.00000 0.00243 0.00220 2.66334 R2 2.66258 -0.00170 0.00000 0.00166 0.00193 2.66451 R3 2.06639 -0.00125 0.00000 -0.00718 -0.00718 2.05921 R4 2.68321 -0.00950 0.00000 -0.06249 -0.06298 2.62023 R5 2.81912 -0.00426 0.00000 -0.02683 -0.02644 2.79268 R6 4.09307 0.00003 0.00000 -0.03472 -0.03453 4.05853 R7 2.06806 -0.00147 0.00000 -0.00849 -0.00849 2.05957 R8 2.82327 -0.00441 0.00000 -0.02732 -0.02773 2.79554 R9 4.06965 0.00046 0.00000 0.00133 0.00087 4.07052 R10 2.30644 -0.00004 0.00000 0.00342 0.00342 2.30986 R11 2.30684 -0.00015 0.00000 0.00332 0.00332 2.31015 R12 2.66367 -0.01511 0.00000 -0.07794 -0.07798 2.58570 R13 2.08639 -0.00184 0.00000 -0.00945 -0.00945 2.07695 R14 2.80076 0.00765 0.00000 0.03748 0.03769 2.83845 R15 2.64131 -0.00283 0.00000 -0.01895 -0.01893 2.62238 R16 2.08192 -0.00148 0.00000 -0.00724 -0.00724 2.07468 R17 2.60626 0.01621 0.00000 0.09036 0.09044 2.69670 R18 2.07819 0.00134 0.00000 0.00398 0.00398 2.08217 R19 2.08172 0.00192 0.00000 0.00781 0.00781 2.08953 R20 2.79730 0.00785 0.00000 0.04136 0.04148 2.83878 R21 2.12248 -0.00084 0.00000 -0.00127 -0.00127 2.12121 R22 2.12768 -0.00003 0.00000 0.00050 0.00050 2.12818 R23 2.90263 -0.01086 0.00000 -0.05794 -0.05751 2.84512 R24 2.12217 0.00005 0.00000 0.00052 0.00052 2.12269 R25 2.12711 0.00004 0.00000 0.00311 0.00311 2.13022 A1 1.88745 -0.00204 0.00000 -0.00919 -0.01178 1.87567 A2 2.19961 -0.00112 0.00000 -0.02584 -0.02618 2.17342 A3 2.11663 -0.00075 0.00000 -0.00625 -0.00605 2.11058 A4 1.54442 0.00077 0.00000 0.02814 0.02846 1.57288 A5 1.86438 0.00173 0.00000 0.01684 0.01650 1.88088 A6 1.88162 0.00122 0.00000 0.01308 0.01302 1.89465 A7 1.72749 -0.00208 0.00000 -0.01387 -0.01384 1.71365 A8 2.19806 0.00034 0.00000 -0.01185 -0.01156 2.18651 A9 1.86241 0.00063 0.00000 0.00786 0.00707 1.86949 A10 1.86972 -0.00032 0.00000 -0.00139 -0.00220 1.86752 A11 2.10972 -0.00098 0.00000 -0.00582 -0.00547 2.10426 A12 1.54012 -0.00015 0.00000 0.00022 0.00014 1.54026 A13 1.76777 0.00041 0.00000 0.02129 0.02205 1.78981 A14 1.90491 0.00017 0.00000 -0.00311 -0.00588 1.89903 A15 2.02567 0.00053 0.00000 0.00880 0.00966 2.03533 A16 2.35215 -0.00068 0.00000 -0.00702 -0.00608 2.34607 A17 1.90498 -0.00048 0.00000 -0.00822 -0.01096 1.89402 A18 2.02481 0.00089 0.00000 0.01109 0.01023 2.03504 A19 2.35339 -0.00041 0.00000 -0.00310 -0.00400 2.34939 A20 1.68392 0.00159 0.00000 0.01250 0.01342 1.69733 A21 1.70508 0.00040 0.00000 0.01204 0.01168 1.71676 A22 1.65845 -0.00115 0.00000 -0.05097 -0.05059 1.60786 A23 2.10377 -0.00287 0.00000 -0.02680 -0.02698 2.07679 A24 2.08253 0.00291 0.00000 0.03572 0.03513 2.11766 A25 2.03251 -0.00034 0.00000 0.00097 0.00135 2.03386 A26 2.06286 0.00180 0.00000 0.01347 0.01241 2.07527 A27 2.10759 -0.00152 0.00000 -0.00610 -0.00676 2.10083 A28 2.10071 -0.00026 0.00000 0.00326 0.00261 2.10333 A29 2.06555 -0.00313 0.00000 -0.01649 -0.01663 2.04891 A30 2.10553 -0.00006 0.00000 -0.00777 -0.00768 2.09785 A31 2.09753 0.00318 0.00000 0.02473 0.02481 2.12234 A32 1.68605 -0.00210 0.00000 -0.01129 -0.01055 1.67550 A33 1.71273 0.00030 0.00000 -0.01690 -0.01680 1.69593 A34 1.65437 0.00146 0.00000 0.01584 0.01518 1.66955 A35 2.08486 0.00193 0.00000 0.02489 0.02480 2.10966 A36 2.10572 -0.00152 0.00000 -0.02236 -0.02291 2.08281 A37 2.02627 -0.00028 0.00000 0.00200 0.00263 2.02891 A38 1.92010 0.00076 0.00000 0.00114 0.00137 1.92147 A39 1.86904 -0.00037 0.00000 0.00807 0.00867 1.87771 A40 1.97466 0.00263 0.00000 0.01607 0.01476 1.98942 A41 1.85949 0.00048 0.00000 0.00021 -0.00010 1.85940 A42 1.92471 -0.00263 0.00000 -0.02251 -0.02171 1.90301 A43 1.91147 -0.00093 0.00000 -0.00294 -0.00319 1.90828 A44 1.98725 -0.00297 0.00000 -0.01060 -0.01204 1.97522 A45 1.90791 0.00178 0.00000 0.01902 0.01971 1.92762 A46 1.87456 0.00243 0.00000 0.00130 0.00121 1.87578 A47 1.92174 -0.00009 0.00000 0.00258 0.00303 1.92477 A48 1.91109 -0.00056 0.00000 -0.01471 -0.01437 1.89672 A49 1.85620 -0.00039 0.00000 0.00320 0.00295 1.85915 D1 -0.02608 0.00001 0.00000 0.12982 0.12941 0.10334 D2 3.08774 0.00046 0.00000 0.08981 0.08898 -3.10647 D3 0.03480 -0.00009 0.00000 -0.12063 -0.12000 -0.08521 D4 -3.10908 0.00038 0.00000 -0.20703 -0.20677 2.96734 D5 0.03753 -0.00013 0.00000 0.00343 0.00362 0.04115 D6 2.68300 -0.00043 0.00000 -0.01711 -0.01668 2.66632 D7 -1.71807 0.00016 0.00000 0.00958 0.01029 -1.70779 D8 -2.63166 0.00023 0.00000 0.03569 0.03547 -2.59619 D9 0.01381 -0.00007 0.00000 0.01514 0.01517 0.02898 D10 1.89592 0.00052 0.00000 0.04183 0.04214 1.93806 D11 1.80905 0.00135 0.00000 0.03898 0.03868 1.84774 D12 -1.82866 0.00105 0.00000 0.01844 0.01838 -1.81028 D13 0.05345 0.00164 0.00000 0.04512 0.04535 0.09880 D14 -2.72685 0.00057 0.00000 0.10102 0.10171 -2.62514 D15 0.41764 -0.00003 0.00000 0.21051 0.21074 0.62839 D16 -0.03036 0.00006 0.00000 0.06376 0.06428 0.03392 D17 3.11413 -0.00054 0.00000 0.17324 0.17332 -2.99574 D18 1.92078 0.00108 0.00000 0.07745 0.07772 1.99850 D19 -1.21792 0.00048 0.00000 0.18694 0.18676 -1.03116 D20 -3.10673 0.00223 0.00000 -0.03273 -0.03250 -3.13923 D21 -0.97572 -0.00028 0.00000 -0.05488 -0.05457 -1.03029 D22 1.07660 -0.00079 0.00000 -0.06196 -0.06119 1.01541 D23 0.95020 0.00287 0.00000 -0.01866 -0.01878 0.93142 D24 3.08120 0.00036 0.00000 -0.04081 -0.04085 3.04036 D25 -1.14966 -0.00015 0.00000 -0.04789 -0.04747 -1.19713 D26 -0.98722 0.00147 0.00000 -0.03523 -0.03489 -1.02211 D27 1.14378 -0.00104 0.00000 -0.05738 -0.05696 1.08682 D28 -3.08708 -0.00155 0.00000 -0.06446 -0.06358 3.13252 D29 0.00695 0.00007 0.00000 -0.08924 -0.08971 -0.08275 D30 -3.09949 -0.00053 0.00000 -0.03900 -0.03943 -3.13893 D31 2.68285 0.00021 0.00000 -0.11089 -0.11120 2.57165 D32 -0.42360 -0.00039 0.00000 -0.06065 -0.06092 -0.48452 D33 -1.94656 0.00004 0.00000 -0.09895 -0.09890 -2.04546 D34 1.23018 -0.00056 0.00000 -0.04872 -0.04863 1.18155 D35 -1.05934 0.00156 0.00000 -0.01534 -0.01499 -1.07434 D36 3.11020 0.00000 0.00000 -0.03467 -0.03461 3.07559 D37 1.06379 -0.00007 0.00000 -0.03711 -0.03742 1.02637 D38 3.00327 0.00131 0.00000 -0.00253 -0.00233 3.00094 D39 0.88963 -0.00025 0.00000 -0.02186 -0.02195 0.86768 D40 -1.15678 -0.00032 0.00000 -0.02430 -0.02476 -1.18154 D41 0.88860 0.00231 0.00000 0.00157 0.00123 0.88983 D42 -1.22504 0.00075 0.00000 -0.01776 -0.01839 -1.24343 D43 3.01173 0.00068 0.00000 -0.02020 -0.02120 2.99053 D44 -1.15278 0.00024 0.00000 -0.01379 -0.01394 -1.16672 D45 1.82342 0.00031 0.00000 0.05912 0.05877 1.88219 D46 -2.94894 -0.00051 0.00000 -0.02924 -0.02900 -2.97794 D47 0.02726 -0.00045 0.00000 0.04367 0.04370 0.07097 D48 0.58363 0.00044 0.00000 -0.05839 -0.05807 0.52556 D49 -2.72336 0.00050 0.00000 0.01452 0.01464 -2.70872 D50 -1.01128 0.00051 0.00000 0.08455 0.08468 -0.92660 D51 -3.02542 -0.00024 0.00000 0.07929 0.07928 -2.94614 D52 1.15003 -0.00044 0.00000 0.06764 0.06798 1.21801 D53 -2.76237 -0.00121 0.00000 0.09308 0.09372 -2.66865 D54 1.50667 -0.00197 0.00000 0.08782 0.08832 1.59498 D55 -0.60107 -0.00217 0.00000 0.07617 0.07702 -0.52405 D56 0.75460 0.00030 0.00000 0.07163 0.07180 0.82640 D57 -1.25955 -0.00046 0.00000 0.06637 0.06640 -1.19315 D58 2.91590 -0.00066 0.00000 0.05472 0.05511 2.97101 D59 0.02220 -0.00015 0.00000 0.03596 0.03600 0.05820 D60 2.98151 0.00010 0.00000 0.04148 0.04161 3.02312 D61 -2.95468 -0.00009 0.00000 -0.03573 -0.03590 -2.99057 D62 0.00464 0.00016 0.00000 -0.03021 -0.03029 -0.02565 D63 1.15309 0.00000 0.00000 -0.03034 -0.03034 1.12275 D64 2.95485 -0.00043 0.00000 -0.05080 -0.05071 2.90415 D65 -0.58476 -0.00008 0.00000 -0.03721 -0.03693 -0.62170 D66 -1.80709 0.00010 0.00000 -0.03235 -0.03245 -1.83954 D67 -0.00532 -0.00034 0.00000 -0.05281 -0.05281 -0.05814 D68 2.73825 0.00001 0.00000 -0.03921 -0.03904 2.69921 D69 -1.24052 0.00090 0.00000 0.06765 0.06750 -1.17303 D70 0.91668 0.00002 0.00000 0.07797 0.07782 0.99451 D71 2.92370 0.00177 0.00000 0.09211 0.09222 3.01592 D72 0.51510 -0.00097 0.00000 0.05975 0.05974 0.57485 D73 2.67231 -0.00185 0.00000 0.07007 0.07007 2.74238 D74 -1.60386 -0.00010 0.00000 0.08421 0.08446 -1.51939 D75 -3.01176 -0.00014 0.00000 0.07817 0.07811 -2.93365 D76 -0.85456 -0.00102 0.00000 0.08848 0.08843 -0.76612 D77 1.15246 0.00073 0.00000 0.10262 0.10283 1.25529 D78 0.06725 -0.00088 0.00000 -0.09188 -0.09146 -0.02421 D79 -2.08243 -0.00100 0.00000 -0.11112 -0.11086 -2.19329 D80 2.16578 -0.00015 0.00000 -0.10786 -0.10776 2.05802 D81 2.22602 0.00003 0.00000 -0.09578 -0.09558 2.13044 D82 0.07634 -0.00008 0.00000 -0.11502 -0.11498 -0.03864 D83 -1.95863 0.00077 0.00000 -0.11177 -0.11188 -2.07051 D84 -2.01624 -0.00148 0.00000 -0.11046 -0.10996 -2.12620 D85 2.11726 -0.00159 0.00000 -0.12970 -0.12937 1.98790 D86 0.08229 -0.00074 0.00000 -0.12644 -0.12626 -0.04397 Item Value Threshold Converged? Maximum Force 0.016211 0.000450 NO RMS Force 0.002583 0.000300 NO Maximum Displacement 0.247855 0.001800 NO RMS Displacement 0.052802 0.001200 NO Predicted change in Energy=-8.877624D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.127538 0.015234 -0.303059 2 6 0 -0.225538 0.641925 0.915711 3 1 0 0.196142 1.223119 1.735353 4 6 0 -0.229637 -0.743313 0.855222 5 1 0 0.151910 -1.408318 1.629835 6 6 0 -1.390693 -1.139518 0.028534 7 6 0 -1.401484 1.129553 0.165158 8 8 0 -1.855206 -2.209323 -0.337276 9 8 0 -1.793122 2.229509 -0.197019 10 6 0 1.303879 1.378929 -0.399680 11 6 0 0.897692 0.715739 -1.525476 12 6 0 0.989841 -0.668509 -1.558499 13 6 0 1.440609 -1.324978 -0.374319 14 1 0 1.089829 2.453029 -0.307752 15 1 0 0.425761 1.262840 -2.352088 16 1 0 0.567269 -1.232019 -2.405806 17 1 0 1.326966 -2.418175 -0.253308 18 6 0 2.396802 0.835267 0.475583 19 1 0 2.261629 1.195705 1.530005 20 1 0 3.370953 1.267445 0.111516 21 6 0 2.488210 -0.667525 0.478293 22 1 0 2.440180 -1.058631 1.530187 23 1 0 3.494861 -0.968629 0.069987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.344301 0.000000 3 H 3.318674 1.089685 0.000000 4 C 2.349263 1.386564 2.196081 0.000000 5 H 3.310357 2.203619 2.633924 1.089878 0.000000 6 C 1.409379 2.306124 3.318634 1.479339 2.239652 7 C 1.409996 1.477823 2.242024 2.314528 3.316489 8 O 2.241427 3.515026 4.503941 2.492732 2.922268 9 O 2.241894 2.493173 2.950262 3.519853 4.511577 10 C 3.693727 2.147683 2.410336 2.903508 3.635204 11 C 3.337219 2.688213 3.373813 3.011217 3.876054 12 C 3.429532 3.052228 3.880422 2.705323 3.378597 13 C 3.812207 2.882521 3.534432 2.154026 2.384182 14 H 4.036622 2.550911 2.546690 3.648301 4.420852 15 H 3.503480 3.389429 4.094078 3.839405 4.802685 16 H 3.638568 3.895213 4.828523 3.392373 4.060788 17 H 4.225820 3.625063 4.300298 2.541066 2.438605 18 C 4.663517 2.666038 2.565221 3.087754 3.377205 19 H 4.900859 2.621073 2.075851 3.228239 3.352882 20 H 5.654495 3.738015 3.566264 4.190525 4.452779 21 C 4.730941 3.044736 3.226192 2.744906 2.707974 22 H 5.037661 3.221106 3.206897 2.771810 2.316979 23 H 5.720011 4.141316 4.296365 3.813037 3.715074 6 7 8 9 10 6 C 0.000000 7 C 2.273206 0.000000 8 O 1.222323 3.406816 0.000000 9 O 3.400465 1.222479 4.441481 0.000000 10 C 3.713039 2.774926 4.781136 3.218069 0.000000 11 C 3.330710 2.883695 4.188825 3.361067 1.368293 12 C 2.899563 3.452891 3.458293 4.242289 2.373496 13 C 2.865826 3.793843 3.412600 4.808620 2.707480 14 H 4.378638 2.860397 5.514674 2.893722 1.099072 15 H 3.839034 3.113377 4.617162 3.240711 2.143937 16 H 3.125409 4.007851 3.332015 4.736281 3.374046 17 H 3.016632 4.495100 3.190123 5.598131 3.799994 18 C 4.294735 3.822296 5.292433 4.466740 1.502043 19 H 4.587716 3.909677 5.659442 4.526849 2.162068 20 H 5.336069 4.774730 6.293018 5.261980 2.132264 21 C 3.933312 4.296191 4.680551 5.213315 2.522192 22 H 4.115470 4.627076 4.823055 5.631691 3.310176 23 H 4.888718 5.327816 5.507123 6.185640 3.245307 11 12 13 14 15 11 C 0.000000 12 C 1.387704 0.000000 13 C 2.405087 1.427034 0.000000 14 H 2.130246 3.364278 3.794840 0.000000 15 H 1.097873 2.162886 3.411493 2.457000 0.000000 16 H 2.162850 1.101835 2.213212 4.272526 2.499446 17 H 3.409414 2.208734 1.105730 4.877277 4.332080 18 C 2.503169 2.894541 2.510636 2.222374 3.473261 19 H 3.380333 3.825126 3.264102 2.516213 4.294829 20 H 3.016810 3.493789 3.268474 2.604789 3.839730 21 C 2.908308 2.528563 1.502217 3.508732 3.998882 22 H 3.855481 3.434481 2.167308 4.187269 4.951684 23 H 3.482511 3.002859 2.131746 4.199359 4.501697 16 17 18 19 20 16 H 0.000000 17 H 2.572421 0.000000 18 C 3.990397 3.501531 0.000000 19 H 4.924968 4.136899 1.122494 0.000000 20 H 4.521602 4.230222 1.126185 1.802181 0.000000 21 C 3.510939 2.224523 1.505572 2.151526 2.158211 22 H 4.362328 2.503690 2.168161 2.261396 2.879166 23 H 3.843140 2.627827 2.150414 2.887362 2.239890 21 22 23 21 C 0.000000 22 H 1.123277 0.000000 23 H 1.127264 1.803506 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 2.202943 0.046190 0.125837 2 6 0 0.253702 0.664379 -1.020483 3 1 0 -0.204036 1.260463 -1.809516 4 6 0 0.291776 -0.721567 -1.004220 5 1 0 -0.095549 -1.371145 -1.788988 6 6 0 1.484287 -1.115148 -0.222264 7 6 0 1.438370 1.156675 -0.286886 8 8 0 1.983605 -2.184287 0.096632 9 8 0 1.814174 2.253960 0.099369 10 6 0 -1.255323 1.322847 0.358576 11 6 0 -0.802645 0.634918 1.451308 12 6 0 -0.861542 -0.751510 1.442764 13 6 0 -1.329628 -1.381471 0.250930 14 1 0 -1.069011 2.404152 0.295103 15 1 0 -0.320800 1.167249 2.281834 16 1 0 -0.402555 -1.330763 2.259977 17 1 0 -1.193936 -2.467300 0.092178 18 6 0 -2.359184 0.780454 -0.503650 19 1 0 -2.261815 1.176732 -1.549344 20 1 0 -3.332648 1.177399 -0.099802 21 6 0 -2.415570 -0.723295 -0.551686 22 1 0 -2.387696 -1.080162 -1.616403 23 1 0 -3.403187 -1.061225 -0.126083 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2606525 0.8662962 0.6577101 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.5511990308 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\endo\JOH_endo_OST2_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 0.005126 -0.000293 -0.003157 Ang= 0.69 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.457052729203E-01 A.U. after 15 cycles NFock= 14 Conv=0.73D-08 -V/T= 0.9990 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 -0.000595640 -0.000085741 -0.005200217 2 6 0.003550683 0.025630283 0.009549680 3 1 0.000195449 0.004140958 0.002439738 4 6 0.011887698 -0.024478200 -0.001102666 5 1 0.001437316 -0.003634156 0.001721529 6 6 -0.013737230 -0.009820472 0.002347346 7 6 -0.003124469 0.007361394 -0.012486434 8 8 0.001241354 0.003862859 -0.001625476 9 8 -0.003248616 -0.003167454 0.004715553 10 6 0.011371318 0.011573394 0.032017319 11 6 0.001128185 -0.009203227 -0.024887929 12 6 0.007726802 -0.024433263 0.025346771 13 6 -0.008062356 0.014599163 -0.018454572 14 1 0.000896513 0.003626579 0.002423356 15 1 -0.003241401 0.000699565 -0.002397021 16 1 0.001122736 -0.001366251 0.003260475 17 1 0.001171155 0.003880921 -0.003267567 18 6 -0.002568292 0.013472635 -0.003960601 19 1 0.000752265 0.002724197 -0.000142743 20 1 -0.000474743 0.000617274 -0.000302186 21 6 -0.005567695 -0.013623188 -0.008857226 22 1 -0.001057956 -0.000650113 -0.001231250 23 1 -0.000803077 -0.001727157 0.000094121 ------------------------------------------------------------------- Cartesian Forces: Max 0.032017319 RMS 0.009814905 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030525885 RMS 0.005014954 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 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 --- -0.11257 -0.00534 0.00507 0.00677 0.01101 Eigenvalues --- 0.01276 0.01307 0.01635 0.01674 0.02220 Eigenvalues --- 0.02461 0.02642 0.03253 0.03366 0.03493 Eigenvalues --- 0.04302 0.04570 0.04830 0.05138 0.06088 Eigenvalues --- 0.06793 0.07327 0.07371 0.07834 0.08427 Eigenvalues --- 0.08797 0.09284 0.10061 0.10347 0.10910 Eigenvalues --- 0.11133 0.12923 0.13704 0.14920 0.15745 Eigenvalues --- 0.15942 0.20071 0.22288 0.23040 0.24892 Eigenvalues --- 0.25862 0.27013 0.27689 0.29371 0.30155 Eigenvalues --- 0.34255 0.35385 0.35508 0.35681 0.35779 Eigenvalues --- 0.35803 0.35871 0.36013 0.36818 0.36994 Eigenvalues --- 0.37791 0.39679 0.42527 0.54560 0.57926 Eigenvalues --- 0.73891 1.10355 1.211421000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R6 R9 R4 R12 D49 1 0.57603 0.55488 -0.17590 -0.14725 -0.14371 D68 D8 D6 R17 D14 1 0.13928 -0.12996 0.12868 -0.11939 -0.11520 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07123 -0.01059 -0.00587 -0.11257 2 R2 0.07130 -0.00680 -0.00213 -0.00534 3 R3 -0.00040 -0.00514 0.00167 0.00507 4 R4 0.00179 -0.17590 -0.00050 0.00677 5 R5 0.00074 -0.02294 -0.00338 0.01101 6 R6 -0.47860 0.57603 0.00005 0.01276 7 R7 -0.00041 -0.00463 0.00026 0.01307 8 R8 0.00062 -0.02397 -0.00330 0.01635 9 R9 -0.41520 0.55488 -0.00246 0.01674 10 R10 -0.00166 -0.01564 -0.00148 0.02220 11 R11 -0.00167 -0.01559 0.00013 0.02461 12 R12 0.00611 -0.14725 -0.00192 0.02642 13 R13 -0.00098 0.00197 0.00413 0.03253 14 R14 0.00046 -0.02304 0.00102 0.03366 15 R15 -0.10204 0.08681 0.00052 0.03493 16 R16 -0.00136 0.00492 -0.00059 0.04302 17 R17 0.00265 -0.11939 0.00111 0.04570 18 R18 -0.00156 0.00616 -0.00066 0.04830 19 R19 -0.00131 0.00007 0.00064 0.05138 20 R20 0.00796 -0.02710 0.00075 0.06088 21 R21 -0.00194 0.00329 -0.00019 0.06793 22 R22 -0.00225 0.00648 0.00129 0.07327 23 R23 -0.10209 -0.00661 -0.00181 0.07371 24 R24 -0.00198 0.00388 0.00025 0.07834 25 R25 -0.00231 0.00646 -0.00046 0.08427 26 A1 0.07571 -0.03932 -0.00124 0.08797 27 A2 0.06379 0.03457 0.00113 0.09284 28 A3 -0.16078 0.01115 0.00157 0.10061 29 A4 0.02940 -0.07708 0.00004 0.10347 30 A5 0.04622 0.01919 0.00003 0.10910 31 A6 0.01083 -0.00693 0.00122 0.11133 32 A7 0.03938 -0.04033 0.00228 0.12923 33 A8 0.07351 0.03145 0.00026 0.13704 34 A9 0.04086 0.02358 -0.00222 0.14920 35 A10 0.06654 -0.03190 -0.00116 0.15745 36 A11 -0.16661 0.01053 -0.00041 0.15942 37 A12 -0.00295 -0.05600 -0.00200 0.20071 38 A13 0.02459 -0.03664 -0.00303 0.22288 39 A14 -0.06487 -0.00391 0.00594 0.23040 40 A15 0.06765 -0.00658 -0.00011 0.24892 41 A16 0.00597 0.01208 0.00178 0.25862 42 A17 -0.07063 -0.00221 -0.00133 0.27013 43 A18 0.06275 -0.01071 0.00619 0.27689 44 A19 -0.00313 0.01206 -0.00018 0.29371 45 A20 0.00796 -0.03939 0.00452 0.30155 46 A21 0.01751 -0.02797 0.00387 0.34255 47 A22 0.00698 -0.04477 -0.00684 0.35385 48 A23 0.02306 0.01441 0.00033 0.35508 49 A24 -0.06646 0.03199 -0.00321 0.35681 50 A25 0.03138 -0.00686 0.00013 0.35779 51 A26 0.02658 0.01066 0.00089 0.35803 52 A27 -0.00509 0.01121 0.00499 0.35871 53 A28 -0.02206 -0.02482 -0.00107 0.36013 54 A29 0.02671 0.01501 -0.00296 0.36818 55 A30 -0.02079 -0.03019 -0.00612 0.36994 56 A31 -0.00684 0.00919 0.00770 0.37791 57 A32 -0.02108 -0.02462 0.02827 0.39679 58 A33 0.07292 -0.05212 -0.04933 0.42527 59 A34 -0.01800 -0.03977 0.00936 0.54560 60 A35 0.02763 0.01475 -0.00179 0.57926 61 A36 -0.07264 0.02844 0.01615 0.73891 62 A37 0.03222 0.00009 0.00008 1.10355 63 A38 0.00111 0.01364 -0.00106 1.21142 64 A39 -0.00143 -0.01146 0.000001000.00000 65 A40 0.01970 0.01295 0.000001000.00000 66 A41 0.00032 -0.00197 0.000001000.00000 67 A42 -0.01731 0.00172 0.000001000.00000 68 A43 -0.00330 -0.01628 0.000001000.00000 69 A44 0.02832 0.00552 0.000001000.00000 70 A45 -0.00432 0.01298 0.000001000.00000 71 A46 -0.00099 -0.00697 0.000001000.00000 72 A47 -0.01961 0.00458 0.000001000.00000 73 A48 -0.00598 -0.01527 0.000001000.00000 74 A49 0.00154 -0.00225 0.000001000.00000 75 D1 -0.24658 0.02198 0.000001000.00000 76 D2 -0.13879 0.04214 0.000001000.00000 77 D3 0.24375 -0.02369 0.000001000.00000 78 D4 0.13983 -0.03091 0.000001000.00000 79 D5 0.00387 -0.00022 0.000001000.00000 80 D6 -0.15037 0.12868 0.000001000.00000 81 D7 -0.07599 0.08354 0.000001000.00000 82 D8 0.15324 -0.12996 0.000001000.00000 83 D9 -0.00101 -0.00107 0.000001000.00000 84 D10 0.07338 -0.04620 0.000001000.00000 85 D11 0.08369 -0.08953 0.000001000.00000 86 D12 -0.07055 0.03936 0.000001000.00000 87 D13 0.00383 -0.00577 0.000001000.00000 88 D14 -0.08290 -0.11520 0.000001000.00000 89 D15 0.04405 -0.10417 0.000001000.00000 90 D16 -0.15123 0.01693 0.000001000.00000 91 D17 -0.02428 0.02795 0.000001000.00000 92 D18 -0.11006 -0.00148 0.000001000.00000 93 D19 0.01689 0.00955 0.000001000.00000 94 D20 0.05248 0.01058 0.000001000.00000 95 D21 0.08252 0.00921 0.000001000.00000 96 D22 0.11778 -0.00931 0.000001000.00000 97 D23 -0.03183 0.00725 0.000001000.00000 98 D24 -0.00179 0.00588 0.000001000.00000 99 D25 0.03347 -0.01264 0.000001000.00000 100 D26 -0.10207 0.00519 0.000001000.00000 101 D27 -0.07203 0.00382 0.000001000.00000 102 D28 -0.03677 -0.01470 0.000001000.00000 103 D29 0.15647 -0.01529 0.000001000.00000 104 D30 0.01895 -0.03927 0.000001000.00000 105 D31 0.09223 0.11346 0.000001000.00000 106 D32 -0.04528 0.08949 0.000001000.00000 107 D33 0.05716 0.02700 0.000001000.00000 108 D34 -0.08035 0.00302 0.000001000.00000 109 D35 0.04590 -0.00610 0.000001000.00000 110 D36 0.00717 -0.00537 0.000001000.00000 111 D37 -0.03522 0.01144 0.000001000.00000 112 D38 -0.04368 -0.01347 0.000001000.00000 113 D39 -0.08240 -0.01274 0.000001000.00000 114 D40 -0.12479 0.00406 0.000001000.00000 115 D41 0.12608 -0.00721 0.000001000.00000 116 D42 0.08736 -0.00648 0.000001000.00000 117 D43 0.04497 0.01032 0.000001000.00000 118 D44 0.02900 -0.03464 0.000001000.00000 119 D45 0.02087 -0.07222 0.000001000.00000 120 D46 -0.00250 0.01805 0.000001000.00000 121 D47 -0.01064 -0.01952 0.000001000.00000 122 D48 0.02885 -0.10614 0.000001000.00000 123 D49 0.02071 -0.14371 0.000001000.00000 124 D50 -0.01291 0.00736 0.000001000.00000 125 D51 -0.01307 0.00890 0.000001000.00000 126 D52 -0.02052 0.02943 0.000001000.00000 127 D53 -0.01715 0.07721 0.000001000.00000 128 D54 -0.01731 0.07875 0.000001000.00000 129 D55 -0.02476 0.09927 0.000001000.00000 130 D56 0.01446 -0.04803 0.000001000.00000 131 D57 0.01430 -0.04649 0.000001000.00000 132 D58 0.00685 -0.02597 0.000001000.00000 133 D59 0.00274 0.00523 0.000001000.00000 134 D60 -0.00355 -0.03085 0.000001000.00000 135 D61 0.00996 0.04088 0.000001000.00000 136 D62 0.00367 0.00481 0.000001000.00000 137 D63 -0.07433 0.04344 0.000001000.00000 138 D64 0.00549 -0.03065 0.000001000.00000 139 D65 -0.02602 0.09845 0.000001000.00000 140 D66 -0.06652 0.08427 0.000001000.00000 141 D67 0.01330 0.01018 0.000001000.00000 142 D68 -0.01821 0.13928 0.000001000.00000 143 D69 0.07246 -0.05179 0.000001000.00000 144 D70 0.06432 -0.03166 0.000001000.00000 145 D71 0.06330 -0.03141 0.000001000.00000 146 D72 0.02270 -0.09815 0.000001000.00000 147 D73 0.01456 -0.07802 0.000001000.00000 148 D74 0.01354 -0.07777 0.000001000.00000 149 D75 -0.00700 0.02792 0.000001000.00000 150 D76 -0.01514 0.04805 0.000001000.00000 151 D77 -0.01617 0.04831 0.000001000.00000 152 D78 -0.00191 0.00068 0.000001000.00000 153 D79 -0.00207 -0.02400 0.000001000.00000 154 D80 0.01055 -0.01500 0.000001000.00000 155 D81 0.00029 0.02893 0.000001000.00000 156 D82 0.00014 0.00424 0.000001000.00000 157 D83 0.01276 0.01325 0.000001000.00000 158 D84 -0.01086 0.01848 0.000001000.00000 159 D85 -0.01101 -0.00620 0.000001000.00000 160 D86 0.00161 0.00280 0.000001000.00000 RFO step: Lambda0=3.051145562D-04 Lambda=-1.18050148D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06682504 RMS(Int)= 0.00279994 Iteration 2 RMS(Cart)= 0.00340509 RMS(Int)= 0.00094417 Iteration 3 RMS(Cart)= 0.00000622 RMS(Int)= 0.00094416 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00094416 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66334 0.00430 0.00000 -0.00073 0.00017 2.66351 R2 2.66451 0.00539 0.00000 0.00168 0.00159 2.66610 R3 2.05921 0.00412 0.00000 0.01047 0.01047 2.06968 R4 2.62023 0.02652 0.00000 0.07017 0.06978 2.69000 R5 2.79268 0.01097 0.00000 0.02559 0.02470 2.81738 R6 4.05853 0.00092 0.00000 0.07093 0.07099 4.12952 R7 2.05957 0.00394 0.00000 0.00892 0.00892 2.06849 R8 2.79554 0.01075 0.00000 0.02299 0.02361 2.81916 R9 4.07052 -0.00088 0.00000 0.02833 0.02835 4.09887 R10 2.30986 -0.00337 0.00000 -0.00524 -0.00524 2.30461 R11 2.31015 -0.00321 0.00000 -0.00528 -0.00528 2.30487 R12 2.58570 0.02817 0.00000 0.07047 0.07090 2.65660 R13 2.07695 0.00357 0.00000 0.00975 0.00975 2.08669 R14 2.83845 -0.00851 0.00000 -0.02500 -0.02513 2.81332 R15 2.62238 0.00908 0.00000 0.02370 0.02350 2.64588 R16 2.07468 0.00355 0.00000 0.00937 0.00937 2.08405 R17 2.69670 -0.03053 0.00000 -0.09982 -0.10042 2.59628 R18 2.08217 -0.00224 0.00000 -0.00466 -0.00466 2.07751 R19 2.08953 -0.00431 0.00000 -0.00988 -0.00988 2.07965 R20 2.83878 -0.00639 0.00000 -0.01254 -0.01227 2.82651 R21 2.12121 0.00065 0.00000 0.00444 0.00444 2.12564 R22 2.12818 -0.00008 0.00000 -0.00024 -0.00024 2.12794 R23 2.84512 0.01664 0.00000 0.04827 0.04826 2.89338 R24 2.12269 -0.00088 0.00000 -0.00235 -0.00235 2.12034 R25 2.13022 -0.00029 0.00000 0.00213 0.00213 2.13235 A1 1.87567 0.00609 0.00000 0.01045 0.01103 1.88670 A2 2.17342 0.00276 0.00000 0.01718 0.01723 2.19065 A3 2.11058 0.00135 0.00000 0.00931 0.00945 2.12003 A4 1.57288 -0.00074 0.00000 -0.00645 -0.00589 1.56699 A5 1.88088 -0.00409 0.00000 -0.01593 -0.01645 1.86443 A6 1.89465 -0.00362 0.00000 -0.02590 -0.02658 1.86807 A7 1.71365 0.00491 0.00000 0.01420 0.01456 1.72821 A8 2.18651 0.00041 0.00000 0.01706 0.01724 2.20375 A9 1.86949 -0.00175 0.00000 -0.00819 -0.00808 1.86141 A10 1.86752 0.00071 0.00000 0.01347 0.01220 1.87972 A11 2.10426 0.00047 0.00000 -0.00639 -0.00655 2.09771 A12 1.54026 0.00058 0.00000 -0.01258 -0.01239 1.52788 A13 1.78981 0.00052 0.00000 -0.00464 -0.00393 1.78588 A14 1.89903 -0.00049 0.00000 0.00493 0.00280 1.90183 A15 2.03533 -0.00165 0.00000 -0.00525 -0.00920 2.02613 A16 2.34607 0.00232 0.00000 0.01088 0.00688 2.35294 A17 1.89402 0.00042 0.00000 0.00589 0.00405 1.89808 A18 2.03504 -0.00225 0.00000 -0.00959 -0.00961 2.02542 A19 2.34939 0.00202 0.00000 0.00951 0.00958 2.35897 A20 1.69733 -0.00254 0.00000 -0.00922 -0.00866 1.68867 A21 1.71676 -0.00085 0.00000 0.00193 0.00255 1.71932 A22 1.60786 0.00399 0.00000 0.00137 -0.00005 1.60781 A23 2.07679 0.00448 0.00000 0.00777 0.00766 2.08445 A24 2.11766 -0.00636 0.00000 -0.00981 -0.01044 2.10722 A25 2.03386 0.00161 0.00000 0.00406 0.00484 2.03870 A26 2.07527 -0.00352 0.00000 0.00351 0.00205 2.07732 A27 2.10083 0.00271 0.00000 -0.00227 -0.00288 2.09794 A28 2.10333 0.00065 0.00000 -0.00730 -0.00753 2.09579 A29 2.04891 0.00634 0.00000 0.00970 0.00759 2.05650 A30 2.09785 0.00001 0.00000 0.01248 0.01314 2.11099 A31 2.12234 -0.00614 0.00000 -0.01493 -0.01433 2.10801 A32 1.67550 0.00380 0.00000 0.00249 0.00258 1.67809 A33 1.69593 -0.00068 0.00000 -0.01703 -0.01657 1.67937 A34 1.66955 -0.00119 0.00000 0.02958 0.02869 1.69824 A35 2.10966 -0.00344 0.00000 -0.00581 -0.00550 2.10416 A36 2.08281 0.00139 0.00000 -0.00473 -0.00575 2.07706 A37 2.02891 0.00130 0.00000 0.00516 0.00584 2.03474 A38 1.92147 -0.00034 0.00000 0.00024 0.00157 1.92304 A39 1.87771 0.00176 0.00000 0.01654 0.01712 1.89484 A40 1.98942 -0.00479 0.00000 -0.02298 -0.02589 1.96353 A41 1.85940 -0.00127 0.00000 -0.01287 -0.01336 1.84604 A42 1.90301 0.00407 0.00000 0.01493 0.01456 1.91756 A43 1.90828 0.00074 0.00000 0.00451 0.00673 1.91500 A44 1.97522 0.00612 0.00000 0.02116 0.01773 1.99295 A45 1.92762 -0.00202 0.00000 0.00456 0.00528 1.93290 A46 1.87578 -0.00363 0.00000 -0.01988 -0.01857 1.85721 A47 1.92477 -0.00171 0.00000 -0.00310 -0.00270 1.92208 A48 1.89672 0.00003 0.00000 -0.00406 -0.00247 1.89425 A49 1.85915 0.00090 0.00000 -0.00058 -0.00111 1.85804 D1 0.10334 -0.00140 0.00000 0.02543 0.02553 0.12886 D2 -3.10647 0.00099 0.00000 0.15623 0.15542 -2.95105 D3 -0.08521 0.00028 0.00000 -0.06647 -0.06759 -0.15279 D4 2.96734 0.00211 0.00000 -0.01129 -0.01297 2.95437 D5 0.04115 -0.00014 0.00000 -0.04716 -0.04715 -0.00600 D6 2.66632 -0.00176 0.00000 -0.04574 -0.04551 2.62081 D7 -1.70779 -0.00163 0.00000 -0.04869 -0.04824 -1.75603 D8 -2.59619 -0.00029 0.00000 -0.06911 -0.06890 -2.66509 D9 0.02898 -0.00191 0.00000 -0.06769 -0.06727 -0.03829 D10 1.93806 -0.00178 0.00000 -0.07064 -0.07000 1.86806 D11 1.84774 -0.00256 0.00000 -0.06730 -0.06753 1.78021 D12 -1.81028 -0.00418 0.00000 -0.06588 -0.06589 -1.87617 D13 0.09880 -0.00405 0.00000 -0.06883 -0.06862 0.03018 D14 -2.62514 0.00009 0.00000 0.06052 0.06072 -2.56442 D15 0.62839 -0.00188 0.00000 -0.00735 -0.00733 0.62105 D16 0.03392 0.00080 0.00000 0.08463 0.08453 0.11845 D17 -2.99574 -0.00116 0.00000 0.01675 0.01648 -2.97926 D18 1.99850 -0.00232 0.00000 0.05758 0.05671 2.05521 D19 -1.03116 -0.00429 0.00000 -0.01029 -0.01135 -1.04251 D20 -3.13923 -0.00267 0.00000 0.03727 0.03710 -3.10212 D21 -1.03029 0.00114 0.00000 0.04351 0.04351 -0.98678 D22 1.01541 0.00341 0.00000 0.04812 0.04873 1.06414 D23 0.93142 -0.00444 0.00000 0.02791 0.02731 0.95873 D24 3.04036 -0.00062 0.00000 0.03415 0.03372 3.07407 D25 -1.19713 0.00165 0.00000 0.03876 0.03894 -1.15819 D26 -1.02211 -0.00098 0.00000 0.04689 0.04700 -0.97511 D27 1.08682 0.00283 0.00000 0.05314 0.05341 1.14022 D28 3.13252 0.00510 0.00000 0.05775 0.05863 -3.09203 D29 -0.08275 0.00239 0.00000 0.02870 0.02884 -0.05391 D30 -3.13893 -0.00034 0.00000 -0.13411 -0.13469 3.00957 D31 2.57165 0.00089 0.00000 0.03842 0.03886 2.61051 D32 -0.48452 -0.00184 0.00000 -0.12438 -0.12468 -0.60920 D33 -2.04546 0.00203 0.00000 0.01875 0.01995 -2.02551 D34 1.18155 -0.00070 0.00000 -0.14406 -0.14359 1.03796 D35 -1.07434 -0.00221 0.00000 0.02590 0.02647 -1.04787 D36 3.07559 0.00064 0.00000 0.03481 0.03488 3.11047 D37 1.02637 -0.00033 0.00000 0.02683 0.02653 1.05290 D38 3.00094 -0.00299 0.00000 0.00974 0.01031 3.01125 D39 0.86768 -0.00014 0.00000 0.01865 0.01872 0.88640 D40 -1.18154 -0.00111 0.00000 0.01067 0.01037 -1.17117 D41 0.88983 -0.00367 0.00000 0.01981 0.02029 0.91012 D42 -1.24343 -0.00082 0.00000 0.02872 0.02870 -1.21473 D43 2.99053 -0.00179 0.00000 0.02074 0.02035 3.01089 D44 -1.16672 0.00018 0.00000 0.04055 0.03985 -1.12686 D45 1.88219 -0.00176 0.00000 -0.03412 -0.03400 1.84819 D46 -2.97794 0.00152 0.00000 0.04176 0.04008 -2.93786 D47 0.07097 -0.00042 0.00000 -0.03291 -0.03378 0.03719 D48 0.52556 0.00204 0.00000 0.03440 0.03239 0.55795 D49 -2.70872 0.00009 0.00000 -0.04028 -0.04146 -2.75018 D50 -0.92660 -0.00116 0.00000 0.09408 0.09363 -0.83296 D51 -2.94614 -0.00045 0.00000 0.10001 0.09910 -2.84705 D52 1.21801 0.00044 0.00000 0.09724 0.09526 1.31327 D53 -2.66865 0.00026 0.00000 0.10550 0.10528 -2.56337 D54 1.59498 0.00096 0.00000 0.11143 0.11075 1.70573 D55 -0.52405 0.00186 0.00000 0.10865 0.10691 -0.41714 D56 0.82640 0.00014 0.00000 0.09748 0.09712 0.92352 D57 -1.19315 0.00085 0.00000 0.10341 0.10259 -1.09056 D58 2.97101 0.00174 0.00000 0.10064 0.09875 3.06976 D59 0.05820 -0.00154 0.00000 -0.08985 -0.09050 -0.03230 D60 3.02312 -0.00092 0.00000 -0.04639 -0.04572 2.97740 D61 -2.99057 0.00029 0.00000 -0.01534 -0.01699 -3.00757 D62 -0.02565 0.00092 0.00000 0.02812 0.02779 0.00214 D63 1.12275 0.00153 0.00000 0.06150 0.06152 1.18427 D64 2.90415 0.00232 0.00000 0.04147 0.04224 2.94638 D65 -0.62170 0.00039 0.00000 0.02653 0.02780 -0.59389 D66 -1.83954 0.00021 0.00000 0.01440 0.01387 -1.82567 D67 -0.05814 0.00099 0.00000 -0.00563 -0.00542 -0.06355 D68 2.69921 -0.00094 0.00000 -0.02057 -0.01985 2.67935 D69 -1.17303 -0.00131 0.00000 0.09123 0.09258 -1.08045 D70 0.99451 -0.00058 0.00000 0.10635 0.10663 1.10114 D71 3.01592 -0.00263 0.00000 0.09682 0.09761 3.11353 D72 0.57485 0.00270 0.00000 0.11060 0.11124 0.68609 D73 2.74238 0.00343 0.00000 0.12572 0.12529 2.86767 D74 -1.51939 0.00138 0.00000 0.11618 0.11627 -1.40312 D75 -2.93365 -0.00017 0.00000 0.09409 0.09505 -2.83861 D76 -0.76612 0.00056 0.00000 0.10921 0.10910 -0.65702 D77 1.25529 -0.00149 0.00000 0.09967 0.10008 1.35537 D78 -0.02421 0.00134 0.00000 -0.14686 -0.14726 -0.17147 D79 -2.19329 0.00079 0.00000 -0.16611 -0.16549 -2.35878 D80 2.05802 0.00065 0.00000 -0.16131 -0.16123 1.89679 D81 2.13044 0.00060 0.00000 -0.15144 -0.15262 1.97783 D82 -0.03864 0.00005 0.00000 -0.17069 -0.17084 -0.20949 D83 -2.07051 -0.00010 0.00000 -0.16589 -0.16658 -2.23709 D84 -2.12620 0.00177 0.00000 -0.15597 -0.15662 -2.28283 D85 1.98790 0.00122 0.00000 -0.17522 -0.17485 1.81305 D86 -0.04397 0.00107 0.00000 -0.17042 -0.17059 -0.21456 Item Value Threshold Converged? Maximum Force 0.030526 0.000450 NO RMS Force 0.005015 0.000300 NO Maximum Displacement 0.353715 0.001800 NO RMS Displacement 0.066676 0.001200 NO Predicted change in Energy=-9.020651D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.163600 -0.010359 -0.270686 2 6 0 -0.257443 0.696141 0.926392 3 1 0 0.133690 1.316825 1.739586 4 6 0 -0.233389 -0.726598 0.887026 5 1 0 0.180141 -1.388662 1.654368 6 6 0 -1.419757 -1.152265 0.088965 7 6 0 -1.425582 1.130770 0.108280 8 8 0 -1.821578 -2.215329 -0.353452 9 8 0 -1.836284 2.198798 -0.313947 10 6 0 1.352011 1.399754 -0.373567 11 6 0 0.947764 0.705967 -1.527495 12 6 0 0.965663 -0.694037 -1.519567 13 6 0 1.418771 -1.323257 -0.385389 14 1 0 1.160748 2.484655 -0.297831 15 1 0 0.475731 1.248001 -2.363929 16 1 0 0.515277 -1.269910 -2.340625 17 1 0 1.283862 -2.407687 -0.255325 18 6 0 2.397924 0.838018 0.524694 19 1 0 2.189208 1.126937 1.591574 20 1 0 3.385443 1.313541 0.266445 21 6 0 2.512137 -0.684566 0.410733 22 1 0 2.580672 -1.144121 1.432044 23 1 0 3.477908 -0.933262 -0.117191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.359147 0.000000 3 H 3.328687 1.095225 0.000000 4 C 2.361993 1.423487 2.244367 0.000000 5 H 3.331467 2.251185 2.707227 1.094600 0.000000 6 C 1.409468 2.338560 3.351739 1.491833 2.250787 7 C 1.410837 1.490891 2.264311 2.340424 3.363966 8 O 2.232873 3.544175 4.547526 2.505484 2.953235 9 O 2.233692 2.507819 2.979207 3.545356 4.561808 10 C 3.789264 2.185247 2.440614 2.936658 3.641574 11 C 3.431221 2.733895 3.421941 3.045862 3.885996 12 C 3.437937 3.067785 3.918906 2.688954 3.342665 13 C 3.817099 2.934014 3.624498 2.169026 2.387277 14 H 4.156576 2.590129 2.563150 3.695896 4.446937 15 H 3.595999 3.415890 4.118320 3.869186 4.815192 16 H 3.612132 3.890482 4.846124 3.357591 4.010783 17 H 4.199097 3.661397 4.378876 2.536351 2.429720 18 C 4.707428 2.689325 2.613804 3.082712 3.339585 19 H 4.869127 2.571800 2.069570 3.130648 3.220021 20 H 5.730017 3.753309 3.569880 4.200384 4.416129 21 C 4.772987 3.137329 3.380595 2.786850 2.735066 22 H 5.166510 3.420109 3.484043 2.896602 2.423175 23 H 5.718560 4.206765 4.437826 3.850310 3.771084 6 7 8 9 10 6 C 0.000000 7 C 2.283124 0.000000 8 O 1.219548 3.400939 0.000000 9 O 3.400802 1.219687 4.414328 0.000000 10 C 3.795976 2.831881 4.810498 3.287438 0.000000 11 C 3.416303 2.913587 4.193042 3.384105 1.405811 12 C 2.913345 3.420213 3.382730 4.203918 2.417962 13 C 2.882966 3.788971 3.361052 4.796390 2.723855 14 H 4.476137 2.947377 5.566615 3.010677 1.104231 15 H 3.920566 3.120986 4.616741 3.232933 2.180008 16 H 3.108231 3.940473 3.209916 4.655018 3.420021 17 H 3.000696 4.471462 3.112938 5.564032 3.809886 18 C 4.327329 3.857240 5.281881 4.525877 1.488743 19 H 4.525177 3.907286 5.571380 4.580883 2.153395 20 H 5.403855 4.817093 6.320622 5.327942 2.133517 21 C 3.972665 4.346556 4.659216 5.267610 2.511057 22 H 4.219877 4.793490 4.869834 5.808019 3.352781 23 H 4.906892 5.324968 5.457478 6.171641 3.166723 11 12 13 14 15 11 C 0.000000 12 C 1.400141 0.000000 13 C 2.375712 1.373894 0.000000 14 H 2.172824 3.410980 3.817648 0.000000 15 H 1.102832 2.173590 3.378656 2.503462 0.000000 16 H 2.179980 1.099369 2.154552 4.322776 2.518329 17 H 3.380270 2.153173 1.100503 4.894075 4.296900 18 C 2.516323 2.928749 2.541280 2.217783 3.493860 19 H 3.383340 3.806863 3.241205 2.543812 4.312385 20 H 3.087012 3.616012 3.353415 2.576661 3.922957 21 C 2.852643 2.473404 1.495722 3.517424 3.947216 22 H 3.853322 3.394531 2.164525 4.263410 4.956051 23 H 3.328312 2.887085 2.112835 4.133282 4.338065 16 17 18 19 20 16 H 0.000000 17 H 2.496745 0.000000 18 C 4.024645 3.519115 0.000000 19 H 4.899909 4.089530 1.124842 0.000000 20 H 4.659279 4.305395 1.126058 1.794927 0.000000 21 C 3.449644 2.218432 1.531109 2.186369 2.185387 22 H 4.302872 2.474981 2.187592 2.310064 2.836614 23 H 3.719432 2.647045 2.171593 2.970698 2.281195 21 22 23 21 C 0.000000 22 H 1.122036 0.000000 23 H 1.128391 1.802671 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 2.234756 0.027407 0.081558 2 6 0 0.276270 0.713935 -1.040309 3 1 0 -0.154447 1.343116 -1.826523 4 6 0 0.287305 -0.709493 -1.033532 5 1 0 -0.133851 -1.363933 -1.803261 6 6 0 1.507545 -1.123939 -0.281991 7 6 0 1.458442 1.158405 -0.248050 8 8 0 1.948018 -2.186590 0.123044 9 8 0 1.856456 2.226333 0.186402 10 6 0 -1.308560 1.348268 0.323963 11 6 0 -0.852479 0.638626 1.448553 12 6 0 -0.837295 -0.760858 1.408417 13 6 0 -1.310109 -1.375130 0.274089 14 1 0 -1.145598 2.438967 0.267867 15 1 0 -0.367873 1.172971 2.282742 16 1 0 -0.348193 -1.343978 2.201741 17 1 0 -1.153514 -2.452704 0.114656 18 6 0 -2.368050 0.781573 -0.555066 19 1 0 -2.199313 1.099618 -1.620732 20 1 0 -3.358159 1.226784 -0.255936 21 6 0 -2.442426 -0.745544 -0.473350 22 1 0 -2.531511 -1.183381 -1.502587 23 1 0 -3.385243 -1.029726 0.077653 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2591775 0.8546367 0.6500949 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.1207780376 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\endo\JOH_endo_OST2_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001050 0.000698 0.001348 Ang= -0.21 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.476700984726E-01 A.U. after 15 cycles NFock= 14 Conv=0.78D-08 -V/T= 0.9990 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 0.002281906 0.000138342 -0.003380964 2 6 -0.001644592 -0.016375353 -0.002790769 3 1 -0.001188540 -0.000263705 -0.003181390 4 6 -0.003811878 0.016101056 0.004567345 5 1 0.000343050 0.001899946 -0.000935035 6 6 0.005988699 0.004786278 -0.003184808 7 6 0.002003166 -0.004474019 0.003208122 8 8 -0.002859275 -0.002461720 0.003028877 9 8 -0.001774901 0.001636168 0.002193727 10 6 -0.006253761 -0.008512413 -0.012017733 11 6 0.003426720 0.009987533 0.009594792 12 6 -0.003723846 0.012578819 -0.014456809 13 6 0.009092297 -0.006858845 0.018776202 14 1 0.000357985 -0.001928787 0.000154540 15 1 0.000494972 -0.000526247 0.001672930 16 1 -0.002181238 0.000821537 -0.001057729 17 1 0.001164326 -0.001677097 0.000040806 18 6 -0.000584715 -0.006408008 -0.001057599 19 1 0.001190153 -0.000331309 -0.001070917 20 1 -0.000675478 -0.001584730 -0.001159892 21 6 0.000599239 0.002450874 0.000696359 22 1 -0.001617883 0.000923590 -0.000575011 23 1 -0.000626406 0.000078090 0.000934956 ------------------------------------------------------------------- Cartesian Forces: Max 0.018776202 RMS 0.005576451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018430431 RMS 0.002761696 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 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 --- -0.11338 -0.00319 0.00551 0.00808 0.01078 Eigenvalues --- 0.01284 0.01343 0.01625 0.01666 0.02213 Eigenvalues --- 0.02444 0.02624 0.03330 0.03407 0.03502 Eigenvalues --- 0.04329 0.04568 0.04830 0.05151 0.06095 Eigenvalues --- 0.06838 0.07322 0.07415 0.07779 0.08395 Eigenvalues --- 0.08784 0.09280 0.09950 0.10454 0.10905 Eigenvalues --- 0.11131 0.12860 0.13726 0.14929 0.15781 Eigenvalues --- 0.15899 0.19997 0.22316 0.23014 0.24949 Eigenvalues --- 0.25841 0.27030 0.27798 0.29351 0.30209 Eigenvalues --- 0.34246 0.35397 0.35509 0.35686 0.35780 Eigenvalues --- 0.35804 0.35895 0.36014 0.36819 0.37016 Eigenvalues --- 0.37791 0.40147 0.44339 0.54635 0.57945 Eigenvalues --- 0.74011 1.10355 1.211401000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R6 R9 R4 D49 R12 1 0.57725 0.55545 -0.17507 -0.14757 -0.14616 D68 D8 D6 R17 D31 1 0.13525 -0.13288 0.12751 -0.12008 0.11314 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07444 -0.01063 0.00328 -0.11338 2 R2 0.07471 -0.00710 -0.00085 -0.00319 3 R3 -0.00014 -0.00526 -0.00271 0.00551 4 R4 -0.00579 -0.17507 -0.00484 0.00808 5 R5 -0.00080 -0.02347 -0.00027 0.01078 6 R6 -0.46966 0.57725 -0.00023 0.01284 7 R7 -0.00014 -0.00463 0.00263 0.01343 8 R8 -0.00115 -0.02349 -0.00046 0.01625 9 R9 -0.40489 0.55545 0.00039 0.01666 10 R10 -0.00032 -0.01558 -0.00029 0.02213 11 R11 -0.00032 -0.01558 -0.00018 0.02444 12 R12 -0.00097 -0.14616 0.00058 0.02624 13 R13 -0.00026 0.00200 -0.00133 0.03330 14 R14 0.00078 -0.02544 -0.00196 0.03407 15 R15 -0.10146 0.08660 0.00124 0.03502 16 R16 -0.00034 0.00494 -0.00007 0.04329 17 R17 0.00139 -0.12008 -0.00008 0.04568 18 R18 -0.00030 0.00620 -0.00034 0.04830 19 R19 -0.00022 0.00005 -0.00051 0.05151 20 R20 0.00454 -0.02737 0.00004 0.06095 21 R21 -0.00043 0.00329 -0.00047 0.06838 22 R22 -0.00047 0.00631 -0.00009 0.07322 23 R23 -0.10723 -0.00752 0.00137 0.07415 24 R24 -0.00040 0.00367 -0.00096 0.07779 25 R25 -0.00050 0.00641 -0.00044 0.08395 26 A1 0.08274 -0.03923 0.00130 0.08784 27 A2 0.07070 0.03259 0.00018 0.09280 28 A3 -0.16373 0.01121 0.00177 0.09950 29 A4 0.02395 -0.07540 0.00049 0.10454 30 A5 0.04931 0.01858 -0.00146 0.10905 31 A6 0.01027 -0.00646 0.00089 0.11131 32 A7 0.03831 -0.04223 0.00173 0.12860 33 A8 0.07768 0.03259 0.00059 0.13726 34 A9 0.04573 0.02315 -0.00016 0.14929 35 A10 0.06565 -0.03075 -0.00025 0.15781 36 A11 -0.17048 0.00889 0.00088 0.15899 37 A12 -0.00995 -0.05782 0.00300 0.19997 38 A13 0.02096 -0.03513 0.00120 0.22316 39 A14 -0.06883 -0.00424 -0.00274 0.23014 40 A15 0.06190 -0.00772 0.00020 0.24949 41 A16 -0.00117 0.01027 0.00192 0.25841 42 A17 -0.06758 -0.00279 -0.00445 0.27030 43 A18 0.06277 -0.01047 -0.00764 0.27798 44 A19 0.00034 0.01303 -0.00080 0.29351 45 A20 0.00297 -0.03726 -0.00678 0.30209 46 A21 0.01278 -0.02709 -0.00114 0.34246 47 A22 0.00525 -0.04820 0.00112 0.35397 48 A23 0.02629 0.01297 -0.00069 0.35509 49 A24 -0.06594 0.03173 0.00089 0.35686 50 A25 0.03164 -0.00575 -0.00062 0.35780 51 A26 0.02758 0.01269 -0.00043 0.35804 52 A27 -0.00501 0.00819 -0.00271 0.35895 53 A28 -0.02371 -0.02646 0.00052 0.36014 54 A29 0.02953 0.01236 0.00102 0.36819 55 A30 -0.02377 -0.02839 0.00232 0.37016 56 A31 -0.00694 0.01160 -0.00154 0.37791 57 A32 -0.02284 -0.02772 0.00991 0.40147 58 A33 0.07010 -0.05200 0.02745 0.44339 59 A34 -0.02395 -0.03588 -0.00708 0.54635 60 A35 0.02990 0.01581 -0.00109 0.57945 61 A36 -0.07201 0.02963 -0.00874 0.74011 62 A37 0.03334 -0.00070 -0.00051 1.10355 63 A38 0.00145 0.01536 0.00040 1.21140 64 A39 -0.00336 -0.01055 0.000001000.00000 65 A40 0.02373 0.00835 0.000001000.00000 66 A41 0.00025 -0.00243 0.000001000.00000 67 A42 -0.01913 0.00250 0.000001000.00000 68 A43 -0.00426 -0.01426 0.000001000.00000 69 A44 0.02853 0.00879 0.000001000.00000 70 A45 -0.00422 0.01124 0.000001000.00000 71 A46 -0.00005 -0.00760 0.000001000.00000 72 A47 -0.01938 0.00371 0.000001000.00000 73 A48 -0.00662 -0.01604 0.000001000.00000 74 A49 0.00066 -0.00204 0.000001000.00000 75 D1 -0.25201 0.02379 0.000001000.00000 76 D2 -0.14235 0.04615 0.000001000.00000 77 D3 0.25248 -0.02506 0.000001000.00000 78 D4 0.14474 -0.03026 0.000001000.00000 79 D5 0.00521 -0.00148 0.000001000.00000 80 D6 -0.14198 0.12751 0.000001000.00000 81 D7 -0.06989 0.08476 0.000001000.00000 82 D8 0.14479 -0.13288 0.000001000.00000 83 D9 -0.00240 -0.00388 0.000001000.00000 84 D10 0.06969 -0.04664 0.000001000.00000 85 D11 0.07811 -0.09051 0.000001000.00000 86 D12 -0.06909 0.03849 0.000001000.00000 87 D13 0.00301 -0.00427 0.000001000.00000 88 D14 -0.10026 -0.11097 0.000001000.00000 89 D15 0.03574 -0.10355 0.000001000.00000 90 D16 -0.15746 0.02101 0.000001000.00000 91 D17 -0.02146 0.02843 0.000001000.00000 92 D18 -0.11751 0.00308 0.000001000.00000 93 D19 0.01849 0.01050 0.000001000.00000 94 D20 0.05232 0.01550 0.000001000.00000 95 D21 0.08324 0.01356 0.000001000.00000 96 D22 0.11797 -0.00460 0.000001000.00000 97 D23 -0.03488 0.01092 0.000001000.00000 98 D24 -0.00396 0.00898 0.000001000.00000 99 D25 0.03077 -0.00918 0.000001000.00000 100 D26 -0.10615 0.00901 0.000001000.00000 101 D27 -0.07523 0.00707 0.000001000.00000 102 D28 -0.04050 -0.01109 0.000001000.00000 103 D29 0.15725 -0.01445 0.000001000.00000 104 D30 0.02073 -0.04388 0.000001000.00000 105 D31 0.10346 0.11314 0.000001000.00000 106 D32 -0.03307 0.08371 0.000001000.00000 107 D33 0.05929 0.02579 0.000001000.00000 108 D34 -0.07724 -0.00364 0.000001000.00000 109 D35 0.04327 -0.00243 0.000001000.00000 110 D36 0.00347 -0.00314 0.000001000.00000 111 D37 -0.04037 0.01498 0.000001000.00000 112 D38 -0.04841 -0.01001 0.000001000.00000 113 D39 -0.08821 -0.01071 0.000001000.00000 114 D40 -0.13205 0.00741 0.000001000.00000 115 D41 0.12723 -0.00320 0.000001000.00000 116 D42 0.08744 -0.00390 0.000001000.00000 117 D43 0.04359 0.01422 0.000001000.00000 118 D44 0.02389 -0.03336 0.000001000.00000 119 D45 0.01387 -0.07392 0.000001000.00000 120 D46 0.00019 0.01788 0.000001000.00000 121 D47 -0.00983 -0.02268 0.000001000.00000 122 D48 0.01954 -0.10702 0.000001000.00000 123 D49 0.00952 -0.14757 0.000001000.00000 124 D50 -0.01175 0.01250 0.000001000.00000 125 D51 -0.01094 0.01299 0.000001000.00000 126 D52 -0.01865 0.03288 0.000001000.00000 127 D53 -0.00963 0.08122 0.000001000.00000 128 D54 -0.00882 0.08171 0.000001000.00000 129 D55 -0.01653 0.10160 0.000001000.00000 130 D56 0.00961 -0.04394 0.000001000.00000 131 D57 0.01042 -0.04345 0.000001000.00000 132 D58 0.00270 -0.02356 0.000001000.00000 133 D59 0.00451 0.00180 0.000001000.00000 134 D60 -0.00588 -0.03501 0.000001000.00000 135 D61 0.01270 0.03893 0.000001000.00000 136 D62 0.00231 0.00212 0.000001000.00000 137 D63 -0.07454 0.04390 0.000001000.00000 138 D64 0.00087 -0.03131 0.000001000.00000 139 D65 -0.01684 0.09534 0.000001000.00000 140 D66 -0.06283 0.08381 0.000001000.00000 141 D67 0.01257 0.00860 0.000001000.00000 142 D68 -0.00513 0.13525 0.000001000.00000 143 D69 0.07157 -0.04662 0.000001000.00000 144 D70 0.06426 -0.02567 0.000001000.00000 145 D71 0.06288 -0.02665 0.000001000.00000 146 D72 0.01342 -0.09308 0.000001000.00000 147 D73 0.00610 -0.07212 0.000001000.00000 148 D74 0.00472 -0.07310 0.000001000.00000 149 D75 -0.00313 0.03200 0.000001000.00000 150 D76 -0.01044 0.05296 0.000001000.00000 151 D77 -0.01182 0.05198 0.000001000.00000 152 D78 -0.00339 -0.00841 0.000001000.00000 153 D79 -0.00393 -0.03320 0.000001000.00000 154 D80 0.00980 -0.02362 0.000001000.00000 155 D81 0.00116 0.01910 0.000001000.00000 156 D82 0.00061 -0.00570 0.000001000.00000 157 D83 0.01435 0.00389 0.000001000.00000 158 D84 -0.01196 0.00939 0.000001000.00000 159 D85 -0.01251 -0.01540 0.000001000.00000 160 D86 0.00122 -0.00582 0.000001000.00000 RFO step: Lambda0=9.474731522D-05 Lambda=-5.97983739D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08705133 RMS(Int)= 0.00341417 Iteration 2 RMS(Cart)= 0.00483894 RMS(Int)= 0.00081675 Iteration 3 RMS(Cart)= 0.00001278 RMS(Int)= 0.00081670 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00081670 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66351 -0.00216 0.00000 0.00076 0.00113 2.66463 R2 2.66610 -0.00269 0.00000 -0.00044 -0.00014 2.66595 R3 2.06968 -0.00294 0.00000 -0.00768 -0.00768 2.06199 R4 2.69000 -0.01592 0.00000 -0.03353 -0.03431 2.65569 R5 2.81738 -0.00332 0.00000 -0.00048 -0.00065 2.81673 R6 4.12952 0.00054 0.00000 -0.04223 -0.04262 4.08690 R7 2.06849 -0.00168 0.00000 -0.00321 -0.00321 2.06528 R8 2.81916 -0.00205 0.00000 0.00111 0.00105 2.82020 R9 4.09887 0.00044 0.00000 -0.06028 -0.06010 4.03877 R10 2.30461 0.00199 0.00000 0.00390 0.00390 2.30851 R11 2.30487 0.00127 0.00000 0.00238 0.00238 2.30725 R12 2.65660 -0.01533 0.00000 -0.03483 -0.03439 2.62220 R13 2.08669 -0.00195 0.00000 -0.00234 -0.00234 2.08435 R14 2.81332 0.00132 0.00000 -0.00175 -0.00141 2.81190 R15 2.64588 -0.00290 0.00000 -0.01162 -0.01097 2.63491 R16 2.08405 -0.00174 0.00000 -0.00333 -0.00333 2.08072 R17 2.59628 0.01843 0.00000 0.08359 0.08374 2.68002 R18 2.07751 0.00125 0.00000 0.00454 0.00454 2.08204 R19 2.07965 0.00151 0.00000 0.00545 0.00545 2.08510 R20 2.82651 -0.00488 0.00000 -0.03496 -0.03550 2.79101 R21 2.12564 -0.00132 0.00000 -0.00198 -0.00198 2.12366 R22 2.12794 -0.00100 0.00000 -0.00555 -0.00555 2.12240 R23 2.89338 -0.00738 0.00000 -0.02821 -0.02851 2.86487 R24 2.12034 -0.00100 0.00000 -0.00433 -0.00433 2.11601 R25 2.13235 -0.00099 0.00000 -0.00428 -0.00428 2.12807 A1 1.88670 -0.00352 0.00000 -0.00242 -0.00428 1.88243 A2 2.19065 -0.00168 0.00000 -0.00126 -0.00117 2.18949 A3 2.12003 -0.00108 0.00000 -0.01939 -0.01930 2.10073 A4 1.56699 0.00061 0.00000 -0.01511 -0.01412 1.55286 A5 1.86443 0.00239 0.00000 0.00670 0.00618 1.87061 A6 1.86807 0.00144 0.00000 -0.01630 -0.01952 1.84856 A7 1.72821 -0.00163 0.00000 0.06378 0.06588 1.79409 A8 2.20375 -0.00046 0.00000 -0.01373 -0.01402 2.18973 A9 1.86141 0.00062 0.00000 0.00470 0.00460 1.86600 A10 1.87972 0.00064 0.00000 0.02670 0.02438 1.90410 A11 2.09771 0.00011 0.00000 0.02217 0.02230 2.12001 A12 1.52788 -0.00081 0.00000 0.01204 0.01348 1.54136 A13 1.78588 -0.00037 0.00000 -0.06908 -0.06755 1.71833 A14 1.90183 0.00054 0.00000 0.00336 0.00147 1.90331 A15 2.02613 0.00000 0.00000 0.00141 0.00184 2.02797 A16 2.35294 -0.00041 0.00000 -0.00176 -0.00131 2.35164 A17 1.89808 0.00025 0.00000 0.00538 0.00326 1.90133 A18 2.02542 0.00032 0.00000 0.00109 0.00150 2.02693 A19 2.35897 -0.00057 0.00000 -0.00453 -0.00413 2.35484 A20 1.68867 0.00142 0.00000 -0.00980 -0.01033 1.67834 A21 1.71932 0.00049 0.00000 0.00587 0.00698 1.72629 A22 1.60781 -0.00138 0.00000 0.01021 0.00942 1.61723 A23 2.08445 -0.00245 0.00000 -0.00392 -0.00368 2.08077 A24 2.10722 0.00246 0.00000 0.01380 0.01342 2.12064 A25 2.03870 -0.00016 0.00000 -0.01178 -0.01155 2.02716 A26 2.07732 0.00063 0.00000 -0.01306 -0.01425 2.06307 A27 2.09794 -0.00081 0.00000 -0.00394 -0.00372 2.09422 A28 2.09579 0.00014 0.00000 0.00995 0.00972 2.10551 A29 2.05650 -0.00298 0.00000 -0.00675 -0.00786 2.04864 A30 2.11099 -0.00028 0.00000 -0.00287 -0.00267 2.10832 A31 2.10801 0.00314 0.00000 0.00541 0.00558 2.11359 A32 1.67809 -0.00290 0.00000 -0.00466 -0.00510 1.67299 A33 1.67937 0.00090 0.00000 0.00640 0.00707 1.68643 A34 1.69824 0.00172 0.00000 0.02676 0.02635 1.72458 A35 2.10416 0.00200 0.00000 0.01033 0.01050 2.11465 A36 2.07706 -0.00094 0.00000 -0.02033 -0.02105 2.05601 A37 2.03474 -0.00091 0.00000 -0.00078 -0.00052 2.03422 A38 1.92304 -0.00023 0.00000 -0.00974 -0.00901 1.91403 A39 1.89484 -0.00122 0.00000 0.00180 0.00251 1.89734 A40 1.96353 0.00331 0.00000 0.01538 0.01307 1.97660 A41 1.84604 0.00077 0.00000 0.00161 0.00125 1.84728 A42 1.91756 -0.00212 0.00000 -0.00431 -0.00364 1.91392 A43 1.91500 -0.00066 0.00000 -0.00558 -0.00488 1.91012 A44 1.99295 -0.00276 0.00000 -0.02370 -0.02697 1.96597 A45 1.93290 0.00033 0.00000 -0.00010 0.00097 1.93387 A46 1.85721 0.00127 0.00000 -0.00412 -0.00315 1.85406 A47 1.92208 0.00090 0.00000 0.00831 0.00932 1.93139 A48 1.89425 0.00056 0.00000 0.01105 0.01163 1.90587 A49 1.85804 -0.00012 0.00000 0.01084 0.01025 1.86829 D1 0.12886 -0.00102 0.00000 -0.10006 -0.09939 0.02947 D2 -2.95105 -0.00283 0.00000 -0.14061 -0.13972 -3.09077 D3 -0.15279 0.00207 0.00000 0.10950 0.10873 -0.04406 D4 2.95437 0.00211 0.00000 0.15606 0.15520 3.10957 D5 -0.00600 -0.00005 0.00000 -0.05293 -0.05289 -0.05889 D6 2.62081 0.00059 0.00000 -0.01921 -0.01919 2.60161 D7 -1.75603 0.00071 0.00000 -0.08401 -0.08355 -1.83959 D8 -2.66509 0.00083 0.00000 -0.01884 -0.01888 -2.68397 D9 -0.03829 0.00147 0.00000 0.01488 0.01481 -0.02347 D10 1.86806 0.00159 0.00000 -0.04992 -0.04955 1.81852 D11 1.78021 0.00112 0.00000 -0.08640 -0.08720 1.69300 D12 -1.87617 0.00176 0.00000 -0.05268 -0.05351 -1.92968 D13 0.03018 0.00188 0.00000 -0.11748 -0.11787 -0.08770 D14 -2.56442 -0.00080 0.00000 -0.04925 -0.04961 -2.61403 D15 0.62105 -0.00087 0.00000 -0.10881 -0.10875 0.51231 D16 0.11845 -0.00189 0.00000 -0.07598 -0.07595 0.04251 D17 -2.97926 -0.00197 0.00000 -0.13553 -0.13508 -3.11434 D18 2.05521 -0.00027 0.00000 -0.06718 -0.06880 1.98641 D19 -1.04251 -0.00035 0.00000 -0.12674 -0.12793 -1.17044 D20 -3.10212 0.00273 0.00000 0.12365 0.12337 -2.97876 D21 -0.98678 0.00066 0.00000 0.11851 0.11857 -0.86822 D22 1.06414 0.00030 0.00000 0.10915 0.10950 1.17364 D23 0.95873 0.00397 0.00000 0.13450 0.13381 1.09255 D24 3.07407 0.00190 0.00000 0.12937 0.12901 -3.08010 D25 -1.15819 0.00154 0.00000 0.12000 0.11995 -1.03824 D26 -0.97511 0.00160 0.00000 0.10715 0.10741 -0.86770 D27 1.14022 -0.00048 0.00000 0.10202 0.10261 1.24284 D28 -3.09203 -0.00084 0.00000 0.09265 0.09355 -2.99849 D29 -0.05391 -0.00053 0.00000 0.05111 0.05109 -0.00282 D30 3.00957 0.00179 0.00000 0.10270 0.10223 3.11180 D31 2.61051 -0.00016 0.00000 0.07006 0.07055 2.68106 D32 -0.60920 0.00217 0.00000 0.12164 0.12169 -0.48750 D33 -2.02551 -0.00131 0.00000 0.04872 0.05028 -1.97523 D34 1.03796 0.00102 0.00000 0.10031 0.10143 1.13939 D35 -1.04787 0.00145 0.00000 0.10912 0.10969 -0.93818 D36 3.11047 -0.00021 0.00000 0.09820 0.09857 -3.07415 D37 1.05290 0.00022 0.00000 0.09259 0.09219 1.14509 D38 3.01125 0.00212 0.00000 0.11425 0.11442 3.12567 D39 0.88640 0.00046 0.00000 0.10333 0.10330 0.98970 D40 -1.17117 0.00088 0.00000 0.09772 0.09692 -1.07424 D41 0.91012 0.00221 0.00000 0.09416 0.09367 1.00380 D42 -1.21473 0.00055 0.00000 0.08324 0.08256 -1.13217 D43 3.01089 0.00098 0.00000 0.07763 0.07618 3.08707 D44 -1.12686 0.00031 0.00000 -0.00163 0.00026 -1.12661 D45 1.84819 0.00012 0.00000 -0.04871 -0.04728 1.80091 D46 -2.93786 -0.00050 0.00000 -0.00154 -0.00074 -2.93860 D47 0.03719 -0.00069 0.00000 -0.04862 -0.04828 -0.01109 D48 0.55795 0.00002 0.00000 0.00699 0.00746 0.56541 D49 -2.75018 -0.00017 0.00000 -0.04008 -0.04008 -2.79026 D50 -0.83296 -0.00040 0.00000 0.07189 0.07146 -0.76150 D51 -2.84705 -0.00051 0.00000 0.07426 0.07348 -2.77356 D52 1.31327 -0.00097 0.00000 0.07006 0.06931 1.38258 D53 -2.56337 -0.00156 0.00000 0.07532 0.07594 -2.48743 D54 1.70573 -0.00166 0.00000 0.07768 0.07796 1.78369 D55 -0.41714 -0.00213 0.00000 0.07349 0.07379 -0.34335 D56 0.92352 -0.00059 0.00000 0.08227 0.08257 1.00609 D57 -1.09056 -0.00069 0.00000 0.08464 0.08458 -1.00597 D58 3.06976 -0.00116 0.00000 0.08044 0.08042 -3.13301 D59 -0.03230 0.00008 0.00000 -0.04350 -0.04305 -0.07535 D60 2.97740 -0.00080 0.00000 -0.07910 -0.07944 2.89796 D61 -3.00757 0.00037 0.00000 0.00487 0.00614 -3.00142 D62 0.00214 -0.00052 0.00000 -0.03073 -0.03025 -0.02811 D63 1.18427 -0.00051 0.00000 0.00801 0.00656 1.19083 D64 2.94638 -0.00081 0.00000 0.01499 0.01410 2.96049 D65 -0.59389 -0.00059 0.00000 -0.01584 -0.01624 -0.61014 D66 -1.82567 0.00064 0.00000 0.04420 0.04373 -1.78194 D67 -0.06355 0.00034 0.00000 0.05119 0.05127 -0.01229 D68 2.67935 0.00056 0.00000 0.02036 0.02092 2.70028 D69 -1.08045 0.00124 0.00000 0.09648 0.09705 -0.98340 D70 1.10114 0.00057 0.00000 0.08916 0.08964 1.19077 D71 3.11353 0.00131 0.00000 0.09962 0.10049 -3.06917 D72 0.68609 -0.00136 0.00000 0.10196 0.10107 0.78715 D73 2.86767 -0.00203 0.00000 0.09463 0.09366 2.96133 D74 -1.40312 -0.00129 0.00000 0.10510 0.10451 -1.29861 D75 -2.83861 -0.00049 0.00000 0.07508 0.07490 -2.76371 D76 -0.65702 -0.00116 0.00000 0.06775 0.06748 -0.58954 D77 1.35537 -0.00042 0.00000 0.07822 0.07834 1.43371 D78 -0.17147 -0.00045 0.00000 -0.13471 -0.13457 -0.30604 D79 -2.35878 0.00050 0.00000 -0.12311 -0.12279 -2.48158 D80 1.89679 -0.00018 0.00000 -0.14707 -0.14738 1.74941 D81 1.97783 0.00002 0.00000 -0.13962 -0.13972 1.83810 D82 -0.20949 0.00097 0.00000 -0.12803 -0.12795 -0.33743 D83 -2.23709 0.00029 0.00000 -0.15198 -0.15254 -2.38963 D84 -2.28283 -0.00064 0.00000 -0.14335 -0.14308 -2.42591 D85 1.81305 0.00031 0.00000 -0.13176 -0.13131 1.68174 D86 -0.21456 -0.00038 0.00000 -0.15571 -0.15590 -0.37046 Item Value Threshold Converged? Maximum Force 0.018430 0.000450 NO RMS Force 0.002762 0.000300 NO Maximum Displacement 0.324215 0.001800 NO RMS Displacement 0.087161 0.001200 NO Predicted change in Energy=-4.924115D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.097582 -0.097928 -0.381820 2 6 0 -0.277308 0.747711 0.862533 3 1 0 0.056831 1.428520 1.647058 4 6 0 -0.199107 -0.654553 0.912496 5 1 0 0.252978 -1.236023 1.719927 6 6 0 -1.350273 -1.182032 0.122687 7 6 0 -1.454817 1.093085 0.016412 8 8 0 -1.745036 -2.297259 -0.181885 9 8 0 -1.961443 2.133606 -0.372627 10 6 0 1.391382 1.391767 -0.353157 11 6 0 0.981850 0.756473 -1.516835 12 6 0 0.926652 -0.636757 -1.522621 13 6 0 1.384669 -1.312424 -0.362879 14 1 0 1.259293 2.482878 -0.260300 15 1 0 0.521568 1.339632 -2.329498 16 1 0 0.399643 -1.177113 -2.325227 17 1 0 1.215449 -2.394410 -0.228240 18 6 0 2.387153 0.771535 0.562203 19 1 0 2.109777 0.992644 1.628546 20 1 0 3.383612 1.262469 0.396502 21 6 0 2.524442 -0.726096 0.370938 22 1 0 2.669208 -1.238557 1.355954 23 1 0 3.440375 -0.937814 -0.249067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.361550 0.000000 3 H 3.329848 1.091160 0.000000 4 C 2.364169 1.405332 2.223574 0.000000 5 H 3.352273 2.225203 2.672747 1.092901 0.000000 6 C 1.410064 2.328634 3.334462 1.492386 2.263737 7 C 1.410762 1.490547 2.248690 2.331097 3.353099 8 O 2.236364 3.537920 4.524731 2.507199 2.955532 9 O 2.235701 2.506518 2.941038 3.539943 4.542779 10 C 3.793796 2.162692 2.404836 2.884261 3.535382 11 C 3.391337 2.692016 3.364153 3.047508 3.870132 12 C 3.276852 3.009191 3.881858 2.682805 3.365572 13 C 3.688012 2.916841 3.649078 2.137223 2.371633 14 H 4.236028 2.575403 2.489096 3.653198 4.331766 15 H 3.566508 3.343297 4.004608 3.873845 4.806661 16 H 3.343293 3.784841 4.762971 3.333830 4.048241 17 H 4.034054 3.645687 4.412928 2.515819 2.462430 18 C 4.664761 2.681439 2.653099 2.974083 3.150447 19 H 4.788819 2.518917 2.098789 2.925223 2.902243 20 H 5.700874 3.726191 3.557940 4.095986 4.218388 21 C 4.724865 3.203682 3.515672 2.777791 2.690603 22 H 5.200306 3.587573 3.744670 2.960565 2.443491 23 H 5.602857 4.230581 4.543478 3.830835 3.758373 6 7 8 9 10 6 C 0.000000 7 C 2.279996 0.000000 8 O 1.221611 3.408517 0.000000 9 O 3.407685 1.220944 4.440245 0.000000 10 C 3.790454 2.885592 4.845139 3.433968 0.000000 11 C 3.447410 2.898534 4.306191 3.445095 1.387611 12 C 2.861599 3.321501 3.419467 4.163951 2.387160 13 C 2.780771 3.740724 3.285988 4.803299 2.704217 14 H 4.515316 3.061778 5.646402 3.241565 1.102993 15 H 3.984444 3.077365 4.793403 3.259613 2.159913 16 H 3.009072 3.751812 3.232381 4.510901 3.386998 17 H 2.859360 4.399181 2.962441 5.533210 3.792320 18 C 4.240041 3.893843 5.200591 4.651820 1.487995 19 H 4.355316 3.913488 5.381515 4.677747 2.145352 20 H 5.334813 4.856290 6.269708 5.469923 2.132530 21 C 3.909338 4.389716 4.582860 5.371587 2.508681 22 H 4.204803 4.923262 4.792843 5.983511 3.387108 23 H 4.811253 5.306405 5.361072 6.215185 3.104216 11 12 13 14 15 11 C 0.000000 12 C 1.394335 0.000000 13 C 2.402959 1.418205 0.000000 14 H 2.153214 3.381749 3.798757 0.000000 15 H 1.101071 2.172846 3.412614 2.476455 0.000000 16 H 2.175136 1.101771 2.199862 4.289342 2.519700 17 H 3.412200 2.201856 1.103385 4.877590 4.340487 18 C 2.509482 2.909096 2.490709 2.208455 3.487848 19 H 3.349838 3.739597 3.131277 2.551835 4.278893 20 H 3.112130 3.650582 3.347014 2.536438 3.953268 21 C 2.853294 2.479210 1.476939 3.506647 3.946022 22 H 3.883328 3.418313 2.147064 4.295255 4.984173 23 H 3.243792 2.833969 2.092657 4.056893 4.246692 16 17 18 19 20 16 H 0.000000 17 H 2.558262 0.000000 18 C 4.010571 3.467117 0.000000 19 H 4.823352 3.964797 1.123794 0.000000 20 H 4.718415 4.296976 1.123123 1.792595 0.000000 21 C 3.462296 2.203577 1.516024 2.169699 2.166384 22 H 4.325020 2.441123 2.179464 2.316361 2.772374 23 H 3.689683 2.659399 2.165482 3.003763 2.293737 21 22 23 21 C 0.000000 22 H 1.119746 0.000000 23 H 1.126128 1.805890 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 2.179059 -0.060709 0.176682 2 6 0 0.300351 0.720683 -1.021984 3 1 0 -0.073403 1.371380 -1.814153 4 6 0 0.240107 -0.683355 -1.024181 5 1 0 -0.234536 -1.296432 -1.794430 6 6 0 1.428235 -1.170115 -0.263502 7 6 0 1.504635 1.108408 -0.233885 8 8 0 1.850180 -2.269720 0.060790 9 8 0 2.011140 2.167418 0.101757 10 6 0 -1.329119 1.382192 0.236773 11 6 0 -0.866048 0.790225 1.403222 12 6 0 -0.790981 -0.601261 1.451210 13 6 0 -1.283816 -1.319956 0.332328 14 1 0 -1.216146 2.471337 0.104136 15 1 0 -0.383036 1.405265 2.178323 16 1 0 -0.225808 -1.108519 2.249437 17 1 0 -1.104642 -2.403463 0.225709 18 6 0 -2.350606 0.719876 -0.618817 19 1 0 -2.117739 0.909912 -1.701671 20 1 0 -3.346768 1.203034 -0.430072 21 6 0 -2.459231 -0.772424 -0.374749 22 1 0 -2.634643 -1.318322 -1.336548 23 1 0 -3.347472 -0.975750 0.286954 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2656033 0.8608728 0.6524096 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.1862698546 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\endo\JOH_endo_OST2_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999740 0.019083 -0.002507 0.012256 Ang= 2.61 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.487654022938E-01 A.U. after 15 cycles NFock= 14 Conv=0.79D-08 -V/T= 0.9990 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 0.003102972 -0.000255852 0.000086565 2 6 -0.000051397 0.007215315 -0.003089084 3 1 -0.000373262 0.002213296 0.000606302 4 6 0.000739221 -0.008459922 -0.002271803 5 1 -0.001493758 -0.000662042 0.000912756 6 6 0.000801287 -0.000683432 -0.001200943 7 6 -0.001533259 -0.000130840 0.001920279 8 8 -0.000074010 0.001925344 0.001865603 9 8 0.000623501 -0.001260928 0.000541336 10 6 -0.001269580 0.006592076 0.007737094 11 6 -0.005352572 -0.006041199 -0.005308968 12 6 0.006581377 -0.010993820 0.013209188 13 6 -0.018282989 0.004632360 -0.020656562 14 1 0.000279067 0.000213198 0.000893125 15 1 0.000948248 -0.000640972 -0.001312249 16 1 0.001738461 0.000129188 0.001565273 17 1 -0.000540175 0.001017687 -0.003214378 18 6 0.003490824 0.003546494 0.003333216 19 1 0.001219329 0.000511925 0.000729896 20 1 0.001319874 0.000237265 -0.001483387 21 6 0.005673566 0.000427619 0.002485422 22 1 -0.000086661 0.000509374 0.001561351 23 1 0.002539938 -0.000042132 0.001089968 ------------------------------------------------------------------- Cartesian Forces: Max 0.020656562 RMS 0.004826045 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018505942 RMS 0.002353620 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 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 --- -0.11374 -0.00034 0.00447 0.00707 0.01109 Eigenvalues --- 0.01289 0.01349 0.01676 0.01684 0.02191 Eigenvalues --- 0.02474 0.02628 0.03293 0.03436 0.03541 Eigenvalues --- 0.04360 0.04603 0.04849 0.05185 0.06139 Eigenvalues --- 0.06833 0.07297 0.07414 0.07637 0.08343 Eigenvalues --- 0.08740 0.09166 0.09965 0.10401 0.10735 Eigenvalues --- 0.11209 0.12726 0.13690 0.14859 0.15652 Eigenvalues --- 0.15806 0.19902 0.22340 0.23011 0.24994 Eigenvalues --- 0.25718 0.27207 0.28091 0.29400 0.30396 Eigenvalues --- 0.34280 0.35397 0.35510 0.35685 0.35781 Eigenvalues --- 0.35804 0.35905 0.36014 0.36821 0.37020 Eigenvalues --- 0.37811 0.40145 0.44930 0.54681 0.58013 Eigenvalues --- 0.74006 1.10355 1.211521000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R6 R9 R4 D49 R12 1 0.57670 0.55759 -0.17540 -0.14640 -0.14507 D68 D6 D8 R17 D31 1 0.13368 0.12981 -0.12837 -0.12098 0.11286 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07049 -0.01039 -0.00308 -0.11374 2 R2 0.07165 -0.00729 -0.00007 -0.00034 3 R3 -0.00066 -0.00523 0.00297 0.00447 4 R4 0.00144 -0.17540 -0.00180 0.00707 5 R5 0.00120 -0.02357 0.00102 0.01109 6 R6 -0.48234 0.57670 -0.00028 0.01289 7 R7 -0.00078 -0.00455 -0.00033 0.01349 8 R8 -0.00112 -0.02244 0.00084 0.01676 9 R9 -0.42315 0.55759 0.00126 0.01684 10 R10 -0.00226 -0.01559 -0.00032 0.02191 11 R11 -0.00221 -0.01559 0.00002 0.02474 12 R12 0.00400 -0.14507 0.00102 0.02628 13 R13 -0.00163 0.00203 -0.00141 0.03293 14 R14 0.00827 -0.02752 -0.00034 0.03436 15 R15 -0.10391 0.08714 0.00060 0.03541 16 R16 -0.00211 0.00502 -0.00025 0.04360 17 R17 0.00725 -0.12098 0.00066 0.04603 18 R18 -0.00216 0.00624 0.00089 0.04849 19 R19 -0.00166 -0.00003 0.00016 0.05185 20 R20 0.00657 -0.02642 -0.00107 0.06139 21 R21 -0.00279 0.00328 -0.00054 0.06833 22 R22 -0.00291 0.00634 0.00012 0.07297 23 R23 -0.09860 -0.00653 -0.00126 0.07414 24 R24 -0.00250 0.00366 -0.00076 0.07637 25 R25 -0.00312 0.00638 -0.00154 0.08343 26 A1 0.06977 -0.03856 -0.00285 0.08740 27 A2 0.06650 0.03012 -0.00075 0.09166 28 A3 -0.15812 0.01498 -0.00030 0.09965 29 A4 0.03357 -0.07141 0.00122 0.10401 30 A5 0.03849 0.02131 0.00038 0.10735 31 A6 0.01090 -0.00557 -0.00023 0.11209 32 A7 0.04730 -0.04855 -0.00055 0.12726 33 A8 0.06853 0.03414 -0.00011 0.13690 34 A9 0.04424 0.02099 -0.00033 0.14859 35 A10 0.06601 -0.03168 0.00073 0.15652 36 A11 -0.16496 0.00511 0.00032 0.15806 37 A12 -0.00119 -0.06128 -0.00392 0.19902 38 A13 0.02194 -0.02853 0.00059 0.22340 39 A14 -0.07326 -0.00220 0.00135 0.23011 40 A15 0.06828 -0.00853 -0.00007 0.24994 41 A16 0.00236 0.01008 -0.00333 0.25718 42 A17 -0.06891 -0.00287 0.00840 0.27207 43 A18 0.06770 -0.01063 0.01423 0.28091 44 A19 0.00270 0.01363 0.00084 0.29400 45 A20 0.00955 -0.03494 0.00825 0.30396 46 A21 0.01748 -0.02723 -0.00245 0.34280 47 A22 0.01225 -0.05042 -0.00068 0.35397 48 A23 0.02398 0.01164 0.00104 0.35510 49 A24 -0.06792 0.03128 -0.00015 0.35685 50 A25 0.02932 -0.00322 0.00064 0.35781 51 A26 0.02343 0.01461 0.00036 0.35804 52 A27 -0.00349 0.00644 0.00256 0.35905 53 A28 -0.01988 -0.02796 -0.00086 0.36014 54 A29 0.02887 0.01121 0.00000 0.36821 55 A30 -0.02179 -0.02804 -0.00174 0.37020 56 A31 -0.00770 0.01138 -0.00348 0.37811 57 A32 -0.01492 -0.03061 -0.00558 0.40145 58 A33 0.07471 -0.05226 -0.01954 0.44930 59 A34 -0.02264 -0.03403 0.00376 0.54681 60 A35 0.02328 0.01838 0.00110 0.58013 61 A36 -0.07035 0.03122 0.00079 0.74006 62 A37 0.03134 -0.00070 0.00049 1.10355 63 A38 0.00151 0.01577 -0.00297 1.21152 64 A39 -0.00522 -0.00969 0.000001000.00000 65 A40 0.02380 0.00549 0.000001000.00000 66 A41 0.00181 -0.00260 0.000001000.00000 67 A42 -0.01961 0.00353 0.000001000.00000 68 A43 -0.00361 -0.01327 0.000001000.00000 69 A44 0.02251 0.01449 0.000001000.00000 70 A45 -0.00500 0.00993 0.000001000.00000 71 A46 0.00344 -0.00957 0.000001000.00000 72 A47 -0.01692 0.00247 0.000001000.00000 73 A48 -0.00496 -0.01716 0.000001000.00000 74 A49 0.00075 -0.00209 0.000001000.00000 75 D1 -0.24018 0.02833 0.000001000.00000 76 D2 -0.13741 0.05358 0.000001000.00000 77 D3 0.24090 -0.02918 0.000001000.00000 78 D4 0.13834 -0.03849 0.000001000.00000 79 D5 0.00384 0.00417 0.000001000.00000 80 D6 -0.15392 0.12981 0.000001000.00000 81 D7 -0.08218 0.09368 0.000001000.00000 82 D8 0.15739 -0.12837 0.000001000.00000 83 D9 -0.00037 -0.00273 0.000001000.00000 84 D10 0.07137 -0.03886 0.000001000.00000 85 D11 0.08380 -0.08015 0.000001000.00000 86 D12 -0.07396 0.04549 0.000001000.00000 87 D13 -0.00222 0.00936 0.000001000.00000 88 D14 -0.08110 -0.10890 0.000001000.00000 89 D15 0.04941 -0.09739 0.000001000.00000 90 D16 -0.14983 0.02077 0.000001000.00000 91 D17 -0.01931 0.03228 0.000001000.00000 92 D18 -0.10379 0.00193 0.000001000.00000 93 D19 0.02673 0.01345 0.000001000.00000 94 D20 0.04238 0.01560 0.000001000.00000 95 D21 0.07343 0.01303 0.000001000.00000 96 D22 0.10811 -0.00392 0.000001000.00000 97 D23 -0.04149 0.00927 0.000001000.00000 98 D24 -0.01044 0.00670 0.000001000.00000 99 D25 0.02424 -0.01025 0.000001000.00000 100 D26 -0.10681 0.00732 0.000001000.00000 101 D27 -0.07576 0.00475 0.000001000.00000 102 D28 -0.04108 -0.01220 0.000001000.00000 103 D29 0.14799 -0.01614 0.000001000.00000 104 D30 0.01900 -0.04842 0.000001000.00000 105 D31 0.07289 0.11286 0.000001000.00000 106 D32 -0.05610 0.08058 0.000001000.00000 107 D33 0.05489 0.02336 0.000001000.00000 108 D34 -0.07410 -0.00892 0.000001000.00000 109 D35 0.03905 -0.00455 0.000001000.00000 110 D36 0.00362 -0.00701 0.000001000.00000 111 D37 -0.04174 0.01349 0.000001000.00000 112 D38 -0.04949 -0.00909 0.000001000.00000 113 D39 -0.08492 -0.01155 0.000001000.00000 114 D40 -0.13028 0.00895 0.000001000.00000 115 D41 0.11648 -0.00306 0.000001000.00000 116 D42 0.08106 -0.00552 0.000001000.00000 117 D43 0.03570 0.01498 0.000001000.00000 118 D44 0.02528 -0.03096 0.000001000.00000 119 D45 0.02314 -0.07026 0.000001000.00000 120 D46 -0.00694 0.01912 0.000001000.00000 121 D47 -0.00907 -0.02017 0.000001000.00000 122 D48 0.03339 -0.10711 0.000001000.00000 123 D49 0.03125 -0.14640 0.000001000.00000 124 D50 -0.02083 0.01046 0.000001000.00000 125 D51 -0.02090 0.01037 0.000001000.00000 126 D52 -0.02839 0.03059 0.000001000.00000 127 D53 -0.03010 0.07892 0.000001000.00000 128 D54 -0.03017 0.07882 0.000001000.00000 129 D55 -0.03767 0.09904 0.000001000.00000 130 D56 0.00932 -0.04631 0.000001000.00000 131 D57 0.00924 -0.04640 0.000001000.00000 132 D58 0.00175 -0.02618 0.000001000.00000 133 D59 0.00700 0.00399 0.000001000.00000 134 D60 0.00231 -0.03075 0.000001000.00000 135 D61 0.00701 0.03912 0.000001000.00000 136 D62 0.00232 0.00438 0.000001000.00000 137 D63 -0.07964 0.04538 0.000001000.00000 138 D64 0.00505 -0.03218 0.000001000.00000 139 D65 -0.02899 0.09481 0.000001000.00000 140 D66 -0.07352 0.08426 0.000001000.00000 141 D67 0.01117 0.00670 0.000001000.00000 142 D68 -0.02287 0.13368 0.000001000.00000 143 D69 0.06566 -0.04930 0.000001000.00000 144 D70 0.05639 -0.02757 0.000001000.00000 145 D71 0.05667 -0.03039 0.000001000.00000 146 D72 0.01681 -0.09595 0.000001000.00000 147 D73 0.00754 -0.07422 0.000001000.00000 148 D74 0.00782 -0.07705 0.000001000.00000 149 D75 -0.01616 0.02943 0.000001000.00000 150 D76 -0.02542 0.05116 0.000001000.00000 151 D77 -0.02514 0.04833 0.000001000.00000 152 D78 0.00513 -0.00257 0.000001000.00000 153 D79 0.00788 -0.02836 0.000001000.00000 154 D80 0.01996 -0.01684 0.000001000.00000 155 D81 0.00925 0.02433 0.000001000.00000 156 D82 0.01201 -0.00145 0.000001000.00000 157 D83 0.02409 0.01007 0.000001000.00000 158 D84 -0.00168 0.01568 0.000001000.00000 159 D85 0.00108 -0.01010 0.000001000.00000 160 D86 0.01316 0.00142 0.000001000.00000 RFO step: Lambda0=8.317815390D-05 Lambda=-4.17432030D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07894748 RMS(Int)= 0.00375643 Iteration 2 RMS(Cart)= 0.00458603 RMS(Int)= 0.00087258 Iteration 3 RMS(Cart)= 0.00002611 RMS(Int)= 0.00087222 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00087222 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66463 -0.00157 0.00000 -0.00414 -0.00380 2.66083 R2 2.66595 -0.00083 0.00000 -0.00302 -0.00306 2.66290 R3 2.06199 0.00170 0.00000 0.00608 0.00608 2.06808 R4 2.65569 0.00770 0.00000 0.02438 0.02347 2.67917 R5 2.81673 -0.00176 0.00000 -0.01098 -0.01134 2.80539 R6 4.08690 -0.00135 0.00000 0.00631 0.00619 4.09309 R7 2.06528 0.00041 0.00000 0.00032 0.00032 2.06561 R8 2.82020 -0.00273 0.00000 -0.01954 -0.01930 2.80090 R9 4.03877 -0.00058 0.00000 0.01517 0.01475 4.05351 R10 2.30851 -0.00220 0.00000 -0.00308 -0.00308 2.30543 R11 2.30725 -0.00151 0.00000 -0.00266 -0.00266 2.30459 R12 2.62220 0.00981 0.00000 0.02254 0.02294 2.64514 R13 2.08435 0.00025 0.00000 0.00051 0.00051 2.08486 R14 2.81190 0.00309 0.00000 0.02783 0.02764 2.83954 R15 2.63491 0.00137 0.00000 -0.00159 -0.00079 2.63413 R16 2.08072 0.00023 0.00000 -0.00015 -0.00015 2.08058 R17 2.68002 -0.01851 0.00000 -0.07952 -0.07918 2.60084 R18 2.08204 -0.00204 0.00000 -0.00601 -0.00601 2.07604 R19 2.08510 -0.00131 0.00000 -0.00204 -0.00204 2.08305 R20 2.79101 0.01267 0.00000 0.07445 0.07454 2.86555 R21 2.12366 0.00049 0.00000 0.00286 0.00286 2.12653 R22 2.12240 0.00149 0.00000 0.00505 0.00505 2.12744 R23 2.86487 0.00373 0.00000 0.00250 0.00262 2.86749 R24 2.11601 0.00113 0.00000 0.00470 0.00470 2.12071 R25 2.12807 0.00147 0.00000 0.00639 0.00639 2.13447 A1 1.88243 0.00192 0.00000 0.00839 0.00600 1.88842 A2 2.18949 0.00225 0.00000 0.03621 0.03599 2.22548 A3 2.10073 -0.00040 0.00000 -0.01906 -0.01870 2.08203 A4 1.55286 -0.00069 0.00000 -0.03471 -0.03245 1.52041 A5 1.87061 -0.00201 0.00000 -0.00846 -0.00849 1.86212 A6 1.84856 -0.00074 0.00000 -0.02848 -0.03101 1.81755 A7 1.79409 0.00206 0.00000 0.05255 0.05376 1.84785 A8 2.18973 0.00021 0.00000 0.00490 0.00542 2.19515 A9 1.86600 0.00004 0.00000 0.00529 0.00432 1.87032 A10 1.90410 -0.00006 0.00000 0.01334 0.00939 1.91349 A11 2.12001 -0.00057 0.00000 0.00748 0.00742 2.12743 A12 1.54136 0.00148 0.00000 0.01694 0.01781 1.55917 A13 1.71833 -0.00105 0.00000 -0.07250 -0.07007 1.64826 A14 1.90331 -0.00028 0.00000 -0.00279 -0.00549 1.89782 A15 2.02797 0.00026 0.00000 0.00378 0.00324 2.03120 A16 2.35164 0.00003 0.00000 0.00106 0.00045 2.35209 A17 1.90133 0.00035 0.00000 0.00243 0.00007 1.90141 A18 2.02693 -0.00012 0.00000 0.00023 0.00136 2.02828 A19 2.35484 -0.00022 0.00000 -0.00247 -0.00134 2.35349 A20 1.67834 -0.00253 0.00000 -0.04069 -0.04125 1.63709 A21 1.72629 -0.00023 0.00000 0.00436 0.00553 1.73182 A22 1.61723 0.00296 0.00000 0.02389 0.02324 1.64047 A23 2.08077 0.00246 0.00000 0.01419 0.01431 2.09509 A24 2.12064 -0.00196 0.00000 0.00298 0.00275 2.12339 A25 2.02716 -0.00059 0.00000 -0.01244 -0.01230 2.01486 A26 2.06307 0.00015 0.00000 0.00723 0.00621 2.06929 A27 2.09422 0.00115 0.00000 0.00859 0.00834 2.10257 A28 2.10551 -0.00113 0.00000 -0.00436 -0.00480 2.10072 A29 2.04864 0.00303 0.00000 0.00784 0.00724 2.05588 A30 2.10832 -0.00057 0.00000 -0.00063 -0.00062 2.10770 A31 2.11359 -0.00242 0.00000 -0.01202 -0.01196 2.10163 A32 1.67299 0.00176 0.00000 0.02580 0.02530 1.69829 A33 1.68643 0.00030 0.00000 0.00253 0.00383 1.69027 A34 1.72458 -0.00117 0.00000 -0.00963 -0.01035 1.71423 A35 2.11465 -0.00200 0.00000 -0.02857 -0.02841 2.08625 A36 2.05601 0.00053 0.00000 -0.01197 -0.01225 2.04376 A37 2.03422 0.00105 0.00000 0.03220 0.03227 2.06649 A38 1.91403 0.00038 0.00000 0.00710 0.00703 1.92106 A39 1.89734 0.00154 0.00000 0.01564 0.01623 1.91357 A40 1.97660 -0.00282 0.00000 -0.01423 -0.01538 1.96122 A41 1.84728 -0.00045 0.00000 0.00149 0.00120 1.84848 A42 1.91392 0.00138 0.00000 -0.00448 -0.00427 1.90965 A43 1.91012 0.00012 0.00000 -0.00430 -0.00371 1.90641 A44 1.96597 0.00092 0.00000 -0.01474 -0.01622 1.94975 A45 1.93387 0.00111 0.00000 0.03024 0.03091 1.96479 A46 1.85406 -0.00004 0.00000 0.02097 0.02081 1.87487 A47 1.93139 -0.00137 0.00000 -0.01447 -0.01436 1.91703 A48 1.90587 -0.00048 0.00000 -0.01656 -0.01550 1.89037 A49 1.86829 -0.00015 0.00000 -0.00436 -0.00527 1.86302 D1 0.02947 -0.00033 0.00000 -0.12412 -0.12343 -0.09396 D2 -3.09077 -0.00075 0.00000 -0.20450 -0.20374 2.98868 D3 -0.04406 0.00035 0.00000 0.11670 0.11639 0.07233 D4 3.10957 -0.00017 0.00000 0.10310 0.10256 -3.07105 D5 -0.05889 0.00031 0.00000 -0.04168 -0.04138 -0.10027 D6 2.60161 -0.00052 0.00000 -0.00286 -0.00199 2.59962 D7 -1.83959 -0.00172 0.00000 -0.07735 -0.07573 -1.91532 D8 -2.68397 0.00097 0.00000 -0.05015 -0.05065 -2.73462 D9 -0.02347 0.00014 0.00000 -0.01133 -0.01126 -0.03473 D10 1.81852 -0.00106 0.00000 -0.08582 -0.08500 1.73351 D11 1.69300 -0.00021 0.00000 -0.09360 -0.09424 1.59876 D12 -1.92968 -0.00104 0.00000 -0.05478 -0.05485 -1.98453 D13 -0.08770 -0.00224 0.00000 -0.12927 -0.12860 -0.21629 D14 -2.61403 -0.00074 0.00000 -0.09210 -0.09170 -2.70572 D15 0.51231 -0.00008 0.00000 -0.07483 -0.07417 0.43814 D16 0.04251 -0.00039 0.00000 -0.06477 -0.06427 -0.02176 D17 -3.11434 0.00027 0.00000 -0.04750 -0.04674 3.12210 D18 1.98641 -0.00107 0.00000 -0.07731 -0.07940 1.90701 D19 -1.17044 -0.00041 0.00000 -0.06004 -0.06187 -1.23231 D20 -2.97876 -0.00132 0.00000 0.11676 0.11695 -2.86181 D21 -0.86822 0.00055 0.00000 0.12234 0.12296 -0.74526 D22 1.17364 0.00051 0.00000 0.11498 0.11602 1.28966 D23 1.09255 -0.00332 0.00000 0.09579 0.09435 1.18690 D24 -3.08010 -0.00145 0.00000 0.10137 0.10036 -2.97974 D25 -1.03824 -0.00149 0.00000 0.09401 0.09342 -0.94482 D26 -0.86770 -0.00167 0.00000 0.09433 0.09448 -0.77322 D27 1.24284 0.00021 0.00000 0.09992 0.10049 1.34332 D28 -2.99849 0.00017 0.00000 0.09256 0.09354 -2.90494 D29 -0.00282 0.00013 0.00000 0.08388 0.08304 0.08022 D30 3.11180 0.00066 0.00000 0.18546 0.18443 -2.98696 D31 2.68106 -0.00041 0.00000 0.11998 0.11995 2.80101 D32 -0.48750 0.00013 0.00000 0.22155 0.22133 -0.26617 D33 -1.97523 0.00059 0.00000 0.09640 0.09842 -1.87681 D34 1.13939 0.00113 0.00000 0.19798 0.19980 1.33919 D35 -0.93818 -0.00032 0.00000 0.10881 0.10975 -0.82843 D36 -3.07415 0.00131 0.00000 0.13239 0.13285 -2.94130 D37 1.14509 0.00041 0.00000 0.10055 0.10081 1.24591 D38 3.12567 -0.00114 0.00000 0.09352 0.09393 -3.06359 D39 0.98970 0.00049 0.00000 0.11710 0.11703 1.10673 D40 -1.07424 -0.00042 0.00000 0.08526 0.08500 -0.98925 D41 1.00380 -0.00074 0.00000 0.08741 0.08752 1.09132 D42 -1.13217 0.00089 0.00000 0.11100 0.11062 -1.02155 D43 3.08707 -0.00002 0.00000 0.07916 0.07859 -3.11753 D44 -1.12661 -0.00099 0.00000 -0.04748 -0.04632 -1.17292 D45 1.80091 -0.00026 0.00000 0.01133 0.01229 1.81319 D46 -2.93860 0.00019 0.00000 -0.03160 -0.03104 -2.96965 D47 -0.01109 0.00091 0.00000 0.02721 0.02756 0.01647 D48 0.56541 0.00057 0.00000 -0.04423 -0.04432 0.52109 D49 -2.79026 0.00130 0.00000 0.01458 0.01428 -2.77597 D50 -0.76150 -0.00061 0.00000 0.06693 0.06646 -0.69504 D51 -2.77356 -0.00115 0.00000 0.05262 0.05186 -2.72171 D52 1.38258 -0.00053 0.00000 0.05639 0.05536 1.43794 D53 -2.48743 0.00080 0.00000 0.09959 0.10024 -2.38719 D54 1.78369 0.00026 0.00000 0.08528 0.08564 1.86933 D55 -0.34335 0.00088 0.00000 0.08905 0.08914 -0.25421 D56 1.00609 0.00056 0.00000 0.08220 0.08245 1.08854 D57 -1.00597 0.00002 0.00000 0.06789 0.06785 -0.93812 D58 -3.13301 0.00064 0.00000 0.07166 0.07135 -3.06166 D59 -0.07535 0.00074 0.00000 0.02642 0.02648 -0.04886 D60 2.89796 0.00072 0.00000 -0.00653 -0.00696 2.89100 D61 -3.00142 -0.00028 0.00000 -0.03446 -0.03373 -3.03515 D62 -0.02811 -0.00030 0.00000 -0.06740 -0.06717 -0.09529 D63 1.19083 -0.00061 0.00000 -0.04003 -0.04102 1.14981 D64 2.96049 0.00042 0.00000 -0.02704 -0.02756 2.93293 D65 -0.61014 -0.00037 0.00000 -0.04077 -0.04033 -0.65047 D66 -1.78194 -0.00078 0.00000 -0.00815 -0.00885 -1.79079 D67 -0.01229 0.00025 0.00000 0.00484 0.00461 -0.00767 D68 2.70028 -0.00055 0.00000 -0.00889 -0.00816 2.69211 D69 -0.98340 -0.00045 0.00000 0.05846 0.05988 -0.92352 D70 1.19077 -0.00072 0.00000 0.05161 0.05225 1.24302 D71 -3.06917 -0.00036 0.00000 0.07365 0.07491 -2.99425 D72 0.78715 0.00106 0.00000 0.07977 0.08010 0.86726 D73 2.96133 0.00079 0.00000 0.07292 0.07247 3.03380 D74 -1.29861 0.00116 0.00000 0.09495 0.09513 -1.20348 D75 -2.76371 -0.00044 0.00000 0.05227 0.05271 -2.71101 D76 -0.58954 -0.00071 0.00000 0.04542 0.04508 -0.54446 D77 1.43371 -0.00035 0.00000 0.06745 0.06774 1.50145 D78 -0.30604 0.00161 0.00000 -0.08583 -0.08521 -0.39125 D79 -2.48158 0.00052 0.00000 -0.10351 -0.10279 -2.58436 D80 1.74941 0.00180 0.00000 -0.07960 -0.07918 1.67023 D81 1.83810 0.00114 0.00000 -0.08996 -0.08992 1.74819 D82 -0.33743 0.00005 0.00000 -0.10765 -0.10749 -0.44492 D83 -2.38963 0.00134 0.00000 -0.08373 -0.08388 -2.47351 D84 -2.42591 0.00145 0.00000 -0.09313 -0.09295 -2.51886 D85 1.68174 0.00036 0.00000 -0.11082 -0.11053 1.57121 D86 -0.37046 0.00165 0.00000 -0.08691 -0.08692 -0.45738 Item Value Threshold Converged? Maximum Force 0.018506 0.000450 NO RMS Force 0.002354 0.000300 NO Maximum Displacement 0.426875 0.001800 NO RMS Displacement 0.078787 0.001200 NO Predicted change in Energy=-2.552707D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.016686 -0.180185 -0.471827 2 6 0 -0.314158 0.801212 0.826632 3 1 0 -0.023026 1.557200 1.562424 4 6 0 -0.186295 -0.606346 0.938234 5 1 0 0.309134 -1.140330 1.753230 6 6 0 -1.302505 -1.209030 0.171626 7 6 0 -1.484117 1.054810 -0.051299 8 8 0 -1.745830 -2.338421 0.044008 9 8 0 -2.049077 2.053634 -0.464138 10 6 0 1.425178 1.401493 -0.316084 11 6 0 0.983741 0.780181 -1.490138 12 6 0 0.909702 -0.611441 -1.520395 13 6 0 1.333150 -1.300986 -0.407094 14 1 0 1.340719 2.495896 -0.205025 15 1 0 0.564951 1.377820 -2.314534 16 1 0 0.357307 -1.127557 -2.317507 17 1 0 1.108013 -2.376175 -0.315686 18 6 0 2.397313 0.731432 0.613345 19 1 0 2.073622 0.877097 1.681206 20 1 0 3.405442 1.224917 0.526402 21 6 0 2.540687 -0.751923 0.327620 22 1 0 2.752924 -1.304630 1.280971 23 1 0 3.439126 -0.899314 -0.340872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.355364 0.000000 3 H 3.336370 1.094379 0.000000 4 C 2.349515 1.417753 2.257698 0.000000 5 H 3.358899 2.239791 2.724593 1.093072 0.000000 6 C 1.408052 2.333867 3.350136 1.482174 2.259109 7 C 1.409144 1.484547 2.234119 2.328725 3.360166 8 O 2.235494 3.538288 4.522113 2.496372 2.929119 9 O 2.234066 2.498918 2.908313 3.537245 4.547448 10 C 3.791093 2.165969 2.377042 2.863839 3.462438 11 C 3.310865 2.655636 3.306882 3.031243 3.829216 12 C 3.138348 3.000326 3.882880 2.691857 3.370019 13 C 3.532958 2.941928 3.726585 2.145028 2.396126 14 H 4.301716 2.583580 2.421740 3.641802 4.256885 15 H 3.533807 3.312435 3.925391 3.883527 4.790952 16 H 3.152759 3.749216 4.733543 3.341708 4.071042 17 H 3.822368 3.663775 4.503108 2.525835 2.538884 18 C 4.635950 2.720741 2.727761 2.927496 3.027098 19 H 4.741732 2.537233 2.207393 2.803539 2.681159 20 H 5.689485 3.755674 3.596963 4.052616 4.084926 21 C 4.662151 3.288067 3.664617 2.798298 2.676388 22 H 5.204408 3.748065 3.996897 3.040407 2.494421 23 H 5.504561 4.282755 4.652257 3.855596 3.773620 6 7 8 9 10 6 C 0.000000 7 C 2.282028 0.000000 8 O 1.219979 3.404643 0.000000 9 O 3.406837 1.219534 4.431740 0.000000 10 C 3.806959 2.941819 4.916494 3.538030 0.000000 11 C 3.456203 2.869844 4.419258 3.445627 1.399749 12 C 2.848492 3.265733 3.532940 4.119791 2.401663 13 C 2.700009 3.689629 3.280226 4.764051 2.705576 14 H 4.566724 3.174911 5.741030 3.428331 1.103262 15 H 4.044771 3.070057 4.971204 3.273199 2.175857 16 H 2.992890 3.645445 3.386167 4.398367 3.397372 17 H 2.722186 4.308213 2.876668 5.441733 3.790959 18 C 4.201090 3.951180 5.187849 4.762307 1.502619 19 H 4.246056 3.961145 5.254349 4.794100 2.164403 20 H 5.311753 4.926506 6.282172 5.605329 2.159261 21 C 3.873423 4.427970 4.579480 5.437276 2.509166 22 H 4.205507 5.029356 4.778869 6.114128 3.411245 23 H 4.779293 5.304788 5.394713 6.233415 3.057828 11 12 13 14 15 11 C 0.000000 12 C 1.393919 0.000000 13 C 2.371988 1.376307 0.000000 14 H 2.173160 3.401694 3.802263 0.000000 15 H 1.100993 2.169486 3.377048 2.510366 0.000000 16 H 2.171733 1.098591 2.152214 4.308026 2.513968 17 H 3.370069 2.145912 1.102304 4.878881 4.287515 18 C 2.534798 2.927309 2.510868 2.213471 3.513949 19 H 3.354796 3.717621 3.106982 2.591434 4.300320 20 H 3.182586 3.713530 3.397939 2.532480 4.020284 21 C 2.841772 2.468807 1.516384 3.503137 3.926871 22 H 3.893005 3.424271 2.205750 4.318160 4.991034 23 H 3.189111 2.805732 2.144962 3.993647 4.164320 16 17 18 19 20 16 H 0.000000 17 H 2.475862 0.000000 18 C 4.025836 3.490360 0.000000 19 H 4.791041 3.937481 1.125310 0.000000 20 H 4.786760 4.353752 1.125793 1.796746 0.000000 21 C 3.450354 2.259334 1.517412 2.168882 2.166844 22 H 4.326590 2.530465 2.172034 2.319821 2.719147 23 H 3.668350 2.759682 2.157600 3.018118 2.294701 21 22 23 21 C 0.000000 22 H 1.122233 0.000000 23 H 1.129512 1.807077 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 2.103626 -0.086138 0.276251 2 6 0 0.324337 0.740640 -1.026940 3 1 0 -0.016538 1.424270 -1.810598 4 6 0 0.230564 -0.673956 -1.014614 5 1 0 -0.282338 -1.286860 -1.760325 6 6 0 1.392598 -1.182618 -0.247945 7 6 0 1.521148 1.095655 -0.223519 8 8 0 1.871329 -2.286217 -0.044882 9 8 0 2.074716 2.139094 0.079895 10 6 0 -1.383591 1.394203 0.133776 11 6 0 -0.878719 0.885518 1.336124 12 6 0 -0.765582 -0.496350 1.479829 13 6 0 -1.214285 -1.287826 0.447138 14 1 0 -1.333540 2.476923 -0.072135 15 1 0 -0.443725 1.560803 2.089089 16 1 0 -0.167842 -0.929616 2.293395 17 1 0 -0.963733 -2.361228 0.436802 18 6 0 -2.373507 0.624685 -0.694337 19 1 0 -2.096921 0.686810 -1.783356 20 1 0 -3.390438 1.099627 -0.606626 21 6 0 -2.464799 -0.832042 -0.279427 22 1 0 -2.699870 -1.468603 -1.173261 23 1 0 -3.331400 -0.943484 0.436382 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2685152 0.8585599 0.6522029 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.3061280917 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\endo\JOH_endo_OST2_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999884 0.015166 -0.000865 -0.001303 Ang= 1.75 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.465075320283E-01 A.U. after 15 cycles NFock= 14 Conv=0.69D-08 -V/T= 0.9990 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 -0.004821749 0.000365870 -0.000666610 2 6 0.004811173 -0.007276298 0.004207959 3 1 0.000371613 -0.002289634 0.000755586 4 6 0.003682236 0.008313265 0.002692300 5 1 -0.001255980 0.000299176 0.000286236 6 6 -0.004308643 0.002229581 0.004302615 7 6 0.001074982 -0.001652570 -0.004338812 8 8 0.000896992 -0.002613610 -0.003203858 9 8 -0.001367067 0.001623803 -0.000589180 10 6 0.000895440 -0.003577941 -0.000567248 11 6 0.005956851 0.009954707 0.003272755 12 6 -0.008158128 0.008201311 -0.013914538 13 6 0.023375365 -0.008819264 0.022793065 14 1 -0.000264651 -0.001127747 -0.000672121 15 1 -0.000321746 0.000236170 0.000741802 16 1 -0.000533721 0.000265972 -0.003091292 17 1 0.003330410 -0.000232383 0.002393444 18 6 -0.004913453 0.003414944 -0.003797569 19 1 0.000079356 0.001341477 -0.001277061 20 1 -0.001951915 0.000388026 -0.002168320 21 6 -0.009956654 -0.006285799 -0.005698650 22 1 -0.003858595 -0.000696276 -0.002493876 23 1 -0.002762116 -0.002062779 0.001033373 ------------------------------------------------------------------- Cartesian Forces: Max 0.023375365 RMS 0.005685469 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021295310 RMS 0.002921139 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 --- -0.11358 -0.00285 0.00420 0.00787 0.01152 Eigenvalues --- 0.01287 0.01379 0.01674 0.01722 0.02157 Eigenvalues --- 0.02434 0.02602 0.03311 0.03505 0.03568 Eigenvalues --- 0.04430 0.04646 0.04873 0.05255 0.06190 Eigenvalues --- 0.06936 0.07293 0.07480 0.07503 0.08214 Eigenvalues --- 0.08713 0.09067 0.09947 0.10371 0.10710 Eigenvalues --- 0.11183 0.12709 0.13640 0.14844 0.15674 Eigenvalues --- 0.15831 0.19801 0.22308 0.22976 0.24968 Eigenvalues --- 0.25659 0.27337 0.28920 0.29393 0.30860 Eigenvalues --- 0.34286 0.35399 0.35516 0.35685 0.35781 Eigenvalues --- 0.35806 0.35927 0.36015 0.36820 0.37023 Eigenvalues --- 0.37823 0.40267 0.45294 0.54621 0.58037 Eigenvalues --- 0.73872 1.10355 1.211591000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R6 R9 R4 D49 R12 1 0.57507 0.55876 -0.17396 -0.14645 -0.14299 D6 D68 D8 R17 D31 1 0.13224 0.13187 -0.12769 -0.12175 0.11780 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06947 -0.01069 0.00225 -0.11358 2 R2 0.07326 -0.00801 0.00064 -0.00285 3 R3 -0.00115 -0.00510 0.00114 0.00420 4 R4 0.00034 -0.17396 0.00100 0.00787 5 R5 0.00394 -0.02338 -0.00101 0.01152 6 R6 -0.48756 0.57507 0.00016 0.01287 7 R7 -0.00103 -0.00450 -0.00181 0.01379 8 R8 -0.00239 -0.02146 -0.00001 0.01674 9 R9 -0.43225 0.55876 -0.00088 0.01722 10 R10 -0.00280 -0.01561 0.00047 0.02157 11 R11 -0.00276 -0.01561 0.00031 0.02434 12 R12 0.00363 -0.14299 -0.00064 0.02602 13 R13 -0.00215 0.00197 0.00220 0.03311 14 R14 0.01189 -0.03013 0.00133 0.03505 15 R15 -0.10506 0.08788 -0.00109 0.03568 16 R16 -0.00275 0.00503 0.00054 0.04430 17 R17 0.01438 -0.12175 -0.00034 0.04646 18 R18 -0.00253 0.00629 -0.00008 0.04873 19 R19 -0.00207 -0.00017 0.00147 0.05255 20 R20 0.00125 -0.02527 0.00179 0.06190 21 R21 -0.00378 0.00325 0.00092 0.06936 22 R22 -0.00405 0.00627 -0.00088 0.07293 23 R23 -0.09670 -0.00580 -0.00010 0.07480 24 R24 -0.00350 0.00350 0.00202 0.07503 25 R25 -0.00439 0.00624 0.00127 0.08214 26 A1 0.05570 -0.03797 0.00420 0.08713 27 A2 0.06821 0.02640 0.00193 0.09067 28 A3 -0.15298 0.01404 -0.00053 0.09947 29 A4 0.03742 -0.06794 0.00287 0.10371 30 A5 0.03130 0.02308 -0.00095 0.10710 31 A6 0.01199 -0.00542 -0.00123 0.11183 32 A7 0.05273 -0.05165 -0.00113 0.12709 33 A8 0.06598 0.03514 -0.00211 0.13640 34 A9 0.04400 0.01885 0.00168 0.14844 35 A10 0.06606 -0.03108 0.00075 0.15674 36 A11 -0.16112 0.00080 0.00039 0.15831 37 A12 -0.00067 -0.06343 0.00403 0.19801 38 A13 0.02420 -0.02562 -0.00318 0.22308 39 A14 -0.07999 0.00067 0.00237 0.22976 40 A15 0.07595 -0.00916 0.00010 0.24968 41 A16 0.01112 0.01028 0.00327 0.25659 42 A17 -0.07323 -0.00238 -0.00549 0.27337 43 A18 0.06999 -0.01107 -0.02044 0.28920 44 A19 0.00302 0.01343 -0.00095 0.29393 45 A20 0.01406 -0.03294 -0.01992 0.30860 46 A21 0.01798 -0.02604 0.00208 0.34286 47 A22 0.01455 -0.05379 -0.00097 0.35399 48 A23 0.02388 0.01009 -0.00213 0.35516 49 A24 -0.06833 0.02942 -0.00003 0.35685 50 A25 0.02779 -0.00140 -0.00003 0.35781 51 A26 0.02100 0.01687 -0.00118 0.35806 52 A27 -0.00300 0.00703 -0.00412 0.35927 53 A28 -0.01806 -0.02858 -0.00055 0.36015 54 A29 0.02993 0.00988 0.00086 0.36820 55 A30 -0.02188 -0.02750 0.00135 0.37023 56 A31 -0.00826 0.01113 0.00361 0.37823 57 A32 -0.01327 -0.03294 0.00803 0.40267 58 A33 0.07626 -0.05217 0.01664 0.45294 59 A34 -0.02204 -0.03127 0.00103 0.54621 60 A35 0.02069 0.02030 -0.00151 0.58037 61 A36 -0.06891 0.03203 -0.00080 0.73872 62 A37 0.02990 -0.00120 -0.00020 1.10355 63 A38 0.00151 0.01621 0.00337 1.21159 64 A39 -0.00788 -0.00840 0.000001000.00000 65 A40 0.02627 0.00188 0.000001000.00000 66 A41 0.00255 -0.00267 0.000001000.00000 67 A42 -0.01992 0.00436 0.000001000.00000 68 A43 -0.00406 -0.01185 0.000001000.00000 69 A44 0.01909 0.01762 0.000001000.00000 70 A45 -0.00684 0.00950 0.000001000.00000 71 A46 0.00538 -0.01049 0.000001000.00000 72 A47 -0.01382 0.00075 0.000001000.00000 73 A48 -0.00454 -0.01766 0.000001000.00000 74 A49 0.00039 -0.00217 0.000001000.00000 75 D1 -0.22975 0.02528 0.000001000.00000 76 D2 -0.12929 0.05108 0.000001000.00000 77 D3 0.23289 -0.02591 0.000001000.00000 78 D4 0.13245 -0.03627 0.000001000.00000 79 D5 0.00369 0.00715 0.000001000.00000 80 D6 -0.15803 0.13224 0.000001000.00000 81 D7 -0.08645 0.09930 0.000001000.00000 82 D8 0.16250 -0.12769 0.000001000.00000 83 D9 0.00078 -0.00260 0.000001000.00000 84 D10 0.07236 -0.03554 0.000001000.00000 85 D11 0.08642 -0.07684 0.000001000.00000 86 D12 -0.07530 0.04824 0.000001000.00000 87 D13 -0.00372 0.01531 0.000001000.00000 88 D14 -0.07010 -0.10926 0.000001000.00000 89 D15 0.05691 -0.09611 0.000001000.00000 90 D16 -0.14278 0.01633 0.000001000.00000 91 D17 -0.01577 0.02948 0.000001000.00000 92 D18 -0.09380 -0.00219 0.000001000.00000 93 D19 0.03321 0.01096 0.000001000.00000 94 D20 0.03232 0.02245 0.000001000.00000 95 D21 0.06329 0.02065 0.000001000.00000 96 D22 0.09781 0.00341 0.000001000.00000 97 D23 -0.05068 0.01477 0.000001000.00000 98 D24 -0.01971 0.01297 0.000001000.00000 99 D25 0.01481 -0.00427 0.000001000.00000 100 D26 -0.11086 0.01147 0.000001000.00000 101 D27 -0.07990 0.00966 0.000001000.00000 102 D28 -0.04537 -0.00758 0.000001000.00000 103 D29 0.13763 -0.01169 0.000001000.00000 104 D30 0.00875 -0.04318 0.000001000.00000 105 D31 0.05071 0.11780 0.000001000.00000 106 D32 -0.07816 0.08631 0.000001000.00000 107 D33 0.04907 0.02689 0.000001000.00000 108 D34 -0.07980 -0.00460 0.000001000.00000 109 D35 0.03390 0.00019 0.000001000.00000 110 D36 -0.00148 -0.00201 0.000001000.00000 111 D37 -0.04554 0.01853 0.000001000.00000 112 D38 -0.05548 -0.00188 0.000001000.00000 113 D39 -0.09086 -0.00407 0.000001000.00000 114 D40 -0.13492 0.01647 0.000001000.00000 115 D41 0.10544 0.00355 0.000001000.00000 116 D42 0.07006 0.00135 0.000001000.00000 117 D43 0.02600 0.02189 0.000001000.00000 118 D44 0.02638 -0.02969 0.000001000.00000 119 D45 0.02441 -0.06626 0.000001000.00000 120 D46 -0.00807 0.01886 0.000001000.00000 121 D47 -0.01004 -0.01771 0.000001000.00000 122 D48 0.04266 -0.10988 0.000001000.00000 123 D49 0.04069 -0.14645 0.000001000.00000 124 D50 -0.02700 0.01305 0.000001000.00000 125 D51 -0.02637 0.01183 0.000001000.00000 126 D52 -0.03333 0.03156 0.000001000.00000 127 D53 -0.04286 0.08165 0.000001000.00000 128 D54 -0.04223 0.08042 0.000001000.00000 129 D55 -0.04920 0.10016 0.000001000.00000 130 D56 0.00530 -0.04337 0.000001000.00000 131 D57 0.00593 -0.04460 0.000001000.00000 132 D58 -0.00103 -0.02486 0.000001000.00000 133 D59 0.00720 0.00607 0.000001000.00000 134 D60 0.00526 -0.02850 0.000001000.00000 135 D61 0.00779 0.03934 0.000001000.00000 136 D62 0.00585 0.00477 0.000001000.00000 137 D63 -0.08107 0.04652 0.000001000.00000 138 D64 0.00586 -0.02974 0.000001000.00000 139 D65 -0.03103 0.09277 0.000001000.00000 140 D66 -0.07747 0.08562 0.000001000.00000 141 D67 0.00947 0.00937 0.000001000.00000 142 D68 -0.02743 0.13187 0.000001000.00000 143 D69 0.05910 -0.04631 0.000001000.00000 144 D70 0.05031 -0.02445 0.000001000.00000 145 D71 0.05029 -0.02833 0.000001000.00000 146 D72 0.01345 -0.09331 0.000001000.00000 147 D73 0.00466 -0.07146 0.000001000.00000 148 D74 0.00464 -0.07533 0.000001000.00000 149 D75 -0.02504 0.03324 0.000001000.00000 150 D76 -0.03382 0.05509 0.000001000.00000 151 D77 -0.03384 0.05122 0.000001000.00000 152 D78 0.01045 -0.00435 0.000001000.00000 153 D79 0.01577 -0.03013 0.000001000.00000 154 D80 0.02543 -0.01796 0.000001000.00000 155 D81 0.01606 0.02075 0.000001000.00000 156 D82 0.02138 -0.00502 0.000001000.00000 157 D83 0.03104 0.00715 0.000001000.00000 158 D84 0.00580 0.01338 0.000001000.00000 159 D85 0.01111 -0.01240 0.000001000.00000 160 D86 0.02077 -0.00023 0.000001000.00000 RFO step: Lambda0=4.451605288D-05 Lambda=-5.32347627D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07366302 RMS(Int)= 0.00269319 Iteration 2 RMS(Cart)= 0.00350763 RMS(Int)= 0.00067836 Iteration 3 RMS(Cart)= 0.00000631 RMS(Int)= 0.00067834 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00067834 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66083 0.00188 0.00000 0.00096 0.00135 2.66218 R2 2.66290 0.00047 0.00000 0.00065 0.00084 2.66374 R3 2.06808 -0.00097 0.00000 -0.00188 -0.00188 2.06620 R4 2.67917 -0.00640 0.00000 -0.00751 -0.00840 2.67077 R5 2.80539 0.00475 0.00000 0.00674 0.00648 2.81187 R6 4.09309 0.00072 0.00000 0.00109 0.00111 4.09419 R7 2.06561 -0.00050 0.00000 0.00008 0.00008 2.06568 R8 2.80090 0.00456 0.00000 0.00998 0.01004 2.81094 R9 4.05351 0.00297 0.00000 0.00611 0.00575 4.05926 R10 2.30543 0.00243 0.00000 0.00102 0.00102 2.30645 R11 2.30459 0.00216 0.00000 0.00127 0.00127 2.30586 R12 2.64514 -0.00705 0.00000 -0.00922 -0.00899 2.63616 R13 2.08486 -0.00117 0.00000 -0.00086 -0.00086 2.08400 R14 2.83954 -0.00773 0.00000 -0.01643 -0.01654 2.82300 R15 2.63413 0.00346 0.00000 0.00209 0.00270 2.63682 R16 2.08058 -0.00030 0.00000 -0.00004 -0.00004 2.08054 R17 2.60084 0.02130 0.00000 0.03105 0.03137 2.63221 R18 2.07604 0.00239 0.00000 0.00292 0.00292 2.07895 R19 2.08305 -0.00026 0.00000 0.00014 0.00014 2.08320 R20 2.86555 -0.01932 0.00000 -0.03653 -0.03653 2.82902 R21 2.12653 -0.00106 0.00000 -0.00229 -0.00229 2.12424 R22 2.12744 -0.00141 0.00000 -0.00111 -0.00111 2.12633 R23 2.86749 0.00384 0.00000 0.00698 0.00701 2.87450 R24 2.12071 -0.00251 0.00000 -0.00157 -0.00157 2.11914 R25 2.13447 -0.00254 0.00000 -0.00388 -0.00388 2.13059 A1 1.88842 -0.00261 0.00000 -0.00232 -0.00266 1.88577 A2 2.22548 -0.00220 0.00000 -0.01727 -0.01762 2.20786 A3 2.08203 0.00100 0.00000 0.01415 0.01416 2.09619 A4 1.52041 0.00004 0.00000 0.01291 0.01416 1.53458 A5 1.86212 0.00098 0.00000 0.00316 0.00366 1.86579 A6 1.81755 0.00211 0.00000 0.03043 0.02858 1.84613 A7 1.84785 -0.00207 0.00000 -0.04943 -0.04848 1.79936 A8 2.19515 0.00000 0.00000 0.00059 0.00062 2.19577 A9 1.87032 -0.00043 0.00000 -0.00290 -0.00308 1.86724 A10 1.91349 0.00017 0.00000 -0.00934 -0.01182 1.90166 A11 2.12743 0.00016 0.00000 -0.01067 -0.01082 2.11661 A12 1.55917 -0.00099 0.00000 -0.00945 -0.00866 1.55051 A13 1.64826 0.00168 0.00000 0.05117 0.05266 1.70092 A14 1.89782 0.00132 0.00000 0.00533 0.00454 1.90236 A15 2.03120 -0.00110 0.00000 -0.00244 -0.00264 2.02856 A16 2.35209 -0.00013 0.00000 0.00028 0.00006 2.35215 A17 1.90141 0.00074 0.00000 0.00218 0.00131 1.90271 A18 2.02828 -0.00066 0.00000 -0.00212 -0.00171 2.02658 A19 2.35349 -0.00008 0.00000 -0.00005 0.00036 2.35385 A20 1.63709 0.00395 0.00000 0.02632 0.02617 1.66326 A21 1.73182 0.00112 0.00000 -0.00859 -0.00803 1.72380 A22 1.64047 -0.00488 0.00000 -0.00409 -0.00472 1.63575 A23 2.09509 -0.00231 0.00000 -0.00553 -0.00526 2.08982 A24 2.12339 0.00119 0.00000 -0.00625 -0.00713 2.11627 A25 2.01486 0.00103 0.00000 0.00676 0.00736 2.02222 A26 2.06929 0.00010 0.00000 -0.00054 -0.00141 2.06788 A27 2.10257 -0.00060 0.00000 -0.00201 -0.00165 2.10092 A28 2.10072 0.00043 0.00000 0.00000 0.00031 2.10103 A29 2.05588 -0.00344 0.00000 0.00115 0.00040 2.05629 A30 2.10770 -0.00013 0.00000 -0.00274 -0.00245 2.10526 A31 2.10163 0.00357 0.00000 0.00469 0.00498 2.10661 A32 1.69829 -0.00038 0.00000 -0.00877 -0.00862 1.68967 A33 1.69027 0.00072 0.00000 0.00296 0.00342 1.69368 A34 1.71423 -0.00096 0.00000 -0.01262 -0.01336 1.70087 A35 2.08625 0.00249 0.00000 0.01015 0.01043 2.09667 A36 2.04376 -0.00101 0.00000 0.01969 0.01875 2.06251 A37 2.06649 -0.00121 0.00000 -0.02183 -0.02128 2.04521 A38 1.92106 -0.00117 0.00000 -0.00319 -0.00279 1.91827 A39 1.91357 -0.00270 0.00000 -0.01833 -0.01709 1.89648 A40 1.96122 0.00290 0.00000 0.01608 0.01319 1.97441 A41 1.84848 0.00085 0.00000 0.00227 0.00177 1.85024 A42 1.90965 -0.00092 0.00000 0.00274 0.00362 1.91327 A43 1.90641 0.00093 0.00000 -0.00042 0.00052 1.90693 A44 1.94975 0.00065 0.00000 0.02201 0.01896 1.96871 A45 1.96479 -0.00314 0.00000 -0.02479 -0.02350 1.94129 A46 1.87487 -0.00084 0.00000 -0.00692 -0.00670 1.86817 A47 1.91703 0.00225 0.00000 0.00288 0.00366 1.92069 A48 1.89037 0.00059 0.00000 0.00711 0.00831 1.89868 A49 1.86302 0.00055 0.00000 -0.00041 -0.00106 1.86196 D1 -0.09396 0.00011 0.00000 0.05587 0.05633 -0.03763 D2 2.98868 0.00136 0.00000 0.10086 0.10144 3.09012 D3 0.07233 -0.00048 0.00000 -0.05163 -0.05196 0.02037 D4 -3.07105 0.00078 0.00000 -0.04118 -0.04169 -3.11274 D5 -0.10027 0.00005 0.00000 0.04555 0.04564 -0.05463 D6 2.59962 -0.00054 0.00000 0.01276 0.01313 2.61276 D7 -1.91532 0.00124 0.00000 0.06573 0.06668 -1.84864 D8 -2.73462 0.00000 0.00000 0.03991 0.03970 -2.69492 D9 -0.03473 -0.00058 0.00000 0.00713 0.00719 -0.02754 D10 1.73351 0.00119 0.00000 0.06010 0.06074 1.79425 D11 1.59876 0.00103 0.00000 0.08089 0.08037 1.67913 D12 -1.98453 0.00044 0.00000 0.04811 0.04786 -1.93667 D13 -0.21629 0.00222 0.00000 0.10108 0.10141 -0.11488 D14 -2.70572 0.00170 0.00000 0.03243 0.03246 -2.67327 D15 0.43814 0.00010 0.00000 0.01920 0.01945 0.45758 D16 -0.02176 0.00063 0.00000 0.02698 0.02721 0.00545 D17 3.12210 -0.00097 0.00000 0.01375 0.01420 3.13630 D18 1.90701 0.00253 0.00000 0.04141 0.04009 1.94710 D19 -1.23231 0.00093 0.00000 0.02818 0.02708 -1.20523 D20 -2.86181 0.00063 0.00000 -0.09202 -0.09210 -2.95391 D21 -0.74526 -0.00064 0.00000 -0.09315 -0.09293 -0.83819 D22 1.28966 -0.00046 0.00000 -0.08847 -0.08763 1.20203 D23 1.18690 0.00262 0.00000 -0.08173 -0.08232 1.10458 D24 -2.97974 0.00135 0.00000 -0.08287 -0.08315 -3.06288 D25 -0.94482 0.00153 0.00000 -0.07818 -0.07785 -1.02267 D26 -0.77322 0.00147 0.00000 -0.07852 -0.07835 -0.85158 D27 1.34332 0.00020 0.00000 -0.07965 -0.07918 1.26414 D28 -2.90494 0.00038 0.00000 -0.07497 -0.07388 -2.97883 D29 0.08022 0.00044 0.00000 -0.03872 -0.03914 0.04108 D30 -2.98696 -0.00110 0.00000 -0.09544 -0.09606 -3.08302 D31 2.80101 -0.00016 0.00000 -0.06659 -0.06645 2.73456 D32 -0.26617 -0.00170 0.00000 -0.12330 -0.12337 -0.38955 D33 -1.87681 -0.00026 0.00000 -0.04682 -0.04545 -1.92226 D34 1.33919 -0.00180 0.00000 -0.10353 -0.10237 1.23682 D35 -0.82843 0.00074 0.00000 -0.08491 -0.08451 -0.91294 D36 -2.94130 -0.00191 0.00000 -0.09413 -0.09413 -3.03544 D37 1.24591 -0.00061 0.00000 -0.06945 -0.07002 1.17588 D38 -3.06359 0.00113 0.00000 -0.07889 -0.07847 3.14113 D39 1.10673 -0.00151 0.00000 -0.08811 -0.08809 1.01863 D40 -0.98925 -0.00022 0.00000 -0.06343 -0.06398 -1.05323 D41 1.09132 0.00100 0.00000 -0.06917 -0.06899 1.02232 D42 -1.02155 -0.00165 0.00000 -0.07839 -0.07862 -1.10017 D43 -3.11753 -0.00036 0.00000 -0.05370 -0.05451 3.11115 D44 -1.17292 0.00241 0.00000 0.01821 0.01901 -1.15392 D45 1.81319 0.00197 0.00000 -0.00038 0.00025 1.81345 D46 -2.96965 -0.00084 0.00000 0.01338 0.01363 -2.95602 D47 0.01647 -0.00128 0.00000 -0.00521 -0.00512 0.01135 D48 0.52109 -0.00071 0.00000 0.02905 0.02871 0.54980 D49 -2.77597 -0.00115 0.00000 0.01046 0.00995 -2.76602 D50 -0.69504 -0.00053 0.00000 -0.09579 -0.09584 -0.79088 D51 -2.72171 0.00069 0.00000 -0.08604 -0.08661 -2.80832 D52 1.43794 -0.00055 0.00000 -0.08345 -0.08398 1.35396 D53 -2.38719 -0.00230 0.00000 -0.12347 -0.12274 -2.50993 D54 1.86933 -0.00108 0.00000 -0.11372 -0.11351 1.75582 D55 -0.25421 -0.00232 0.00000 -0.11112 -0.11088 -0.36509 D56 1.08854 -0.00154 0.00000 -0.10630 -0.10597 0.98257 D57 -0.93812 -0.00032 0.00000 -0.09655 -0.09675 -1.03487 D58 -3.06166 -0.00156 0.00000 -0.09395 -0.09412 3.12741 D59 -0.04886 -0.00047 0.00000 0.00944 0.00944 -0.03943 D60 2.89100 0.00000 0.00000 0.02715 0.02705 2.91805 D61 -3.03515 0.00007 0.00000 0.02819 0.02837 -3.00678 D62 -0.09529 0.00054 0.00000 0.04591 0.04599 -0.04930 D63 1.14981 -0.00128 0.00000 0.01220 0.01155 1.16137 D64 2.93293 -0.00004 0.00000 0.01293 0.01291 2.94584 D65 -0.65047 0.00029 0.00000 0.02665 0.02726 -0.62321 D66 -1.79079 -0.00131 0.00000 -0.00456 -0.00518 -1.79596 D67 -0.00767 -0.00006 0.00000 -0.00383 -0.00382 -0.01149 D68 2.69211 0.00026 0.00000 0.00989 0.01053 2.70264 D69 -0.92352 -0.00073 0.00000 -0.09731 -0.09633 -1.01985 D70 1.24302 0.00035 0.00000 -0.09541 -0.09504 1.14798 D71 -2.99425 -0.00129 0.00000 -0.11431 -0.11329 -3.10754 D72 0.86726 -0.00197 0.00000 -0.10928 -0.10909 0.75817 D73 3.03380 -0.00088 0.00000 -0.10739 -0.10780 2.92600 D74 -1.20348 -0.00252 0.00000 -0.12629 -0.12605 -1.32952 D75 -2.71101 -0.00068 0.00000 -0.08755 -0.08728 -2.79828 D76 -0.54446 0.00040 0.00000 -0.08565 -0.08599 -0.63045 D77 1.50145 -0.00124 0.00000 -0.10455 -0.10424 1.39721 D78 -0.39125 -0.00080 0.00000 0.13354 0.13429 -0.25696 D79 -2.58436 0.00113 0.00000 0.14756 0.14830 -2.43606 D80 1.67023 -0.00109 0.00000 0.14246 0.14280 1.81303 D81 1.74819 -0.00098 0.00000 0.14238 0.14247 1.89066 D82 -0.44492 0.00095 0.00000 0.15640 0.15648 -0.28845 D83 -2.47351 -0.00127 0.00000 0.15129 0.15097 -2.32254 D84 -2.51886 0.00005 0.00000 0.14639 0.14689 -2.37197 D85 1.57121 0.00197 0.00000 0.16041 0.16090 1.73211 D86 -0.45738 -0.00024 0.00000 0.15530 0.15540 -0.30198 Item Value Threshold Converged? Maximum Force 0.021295 0.000450 NO RMS Force 0.002921 0.000300 NO Maximum Displacement 0.309080 0.001800 NO RMS Displacement 0.073638 0.001200 NO Predicted change in Energy=-4.003512D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.061280 -0.116175 -0.428261 2 6 0 -0.287886 0.752675 0.863293 3 1 0 0.043913 1.454200 1.633527 4 6 0 -0.200832 -0.656956 0.916283 5 1 0 0.256821 -1.239705 1.719932 6 6 0 -1.342569 -1.192766 0.127641 7 6 0 -1.461264 1.081846 0.009534 8 8 0 -1.772567 -2.309548 -0.112294 9 8 0 -1.991212 2.115624 -0.363780 10 6 0 1.392530 1.401752 -0.340393 11 6 0 0.969223 0.764437 -1.506862 12 6 0 0.934508 -0.630319 -1.527969 13 6 0 1.372485 -1.308660 -0.392974 14 1 0 1.263611 2.491918 -0.235034 15 1 0 0.517494 1.345111 -2.325945 16 1 0 0.416411 -1.165797 -2.337374 17 1 0 1.192699 -2.391555 -0.291693 18 6 0 2.405444 0.775140 0.561270 19 1 0 2.159395 1.007356 1.633248 20 1 0 3.406376 1.249321 0.362844 21 6 0 2.518383 -0.730639 0.377728 22 1 0 2.631374 -1.231989 1.374433 23 1 0 3.456258 -0.955920 -0.206054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.359648 0.000000 3 H 3.338995 1.093384 0.000000 4 C 2.358285 1.413310 2.243060 0.000000 5 H 3.354199 2.236094 2.703687 1.093113 0.000000 6 C 1.408766 2.332013 3.346111 1.487486 2.257353 7 C 1.409588 1.487976 2.245341 2.331162 3.356617 8 O 2.234742 3.540234 4.529160 2.501876 2.935989 9 O 2.233830 2.502930 2.927191 3.539947 4.544639 10 C 3.773675 2.166554 2.391209 2.890729 3.537240 11 C 3.335088 2.682927 3.345746 3.043192 3.864751 12 C 3.232406 3.020770 3.890172 2.695195 3.373348 13 C 3.635108 2.929871 3.674944 2.148069 2.390363 14 H 4.230176 2.576515 2.460903 3.658624 4.331343 15 H 3.519466 3.342282 3.989185 3.877668 4.808154 16 H 3.299299 3.797477 4.771917 3.350551 4.061116 17 H 3.972957 3.662282 4.451518 2.531792 2.499853 18 C 4.661034 2.710304 2.680986 2.994930 3.165230 19 H 4.829725 2.578154 2.162160 2.975676 2.945605 20 H 5.690842 3.760941 3.600384 4.117297 4.237527 21 C 4.690469 3.211096 3.531792 2.773013 2.678679 22 H 5.149344 3.566824 3.738676 2.926081 2.399568 23 H 5.585497 4.252224 4.564738 3.837099 3.745177 6 7 8 9 10 6 C 0.000000 7 C 2.280768 0.000000 8 O 1.220519 3.407830 0.000000 9 O 3.407005 1.220207 4.437702 0.000000 10 C 3.798861 2.892910 4.882992 3.458304 0.000000 11 C 3.441893 2.882269 4.348748 3.449133 1.394994 12 C 2.870971 3.321920 3.486000 4.177963 2.397797 13 C 2.766946 3.729165 3.312387 4.800108 2.710996 14 H 4.527760 3.077833 5.682210 3.279031 1.102807 15 H 3.990080 3.072337 4.847799 3.276795 2.170555 16 H 3.028372 3.753071 3.324270 4.523212 3.396034 17 H 2.835581 4.381641 2.971820 5.518800 3.798879 18 C 4.255384 3.917896 5.236865 4.688624 1.493865 19 H 4.401267 3.968774 5.432228 4.737501 2.153809 20 H 5.345240 4.883318 6.301805 5.514745 2.138540 21 C 3.896544 4.388423 4.598404 5.384003 2.516015 22 H 4.165123 4.895556 4.771392 5.966255 3.378158 23 H 4.816242 5.327381 5.402009 6.255732 3.136182 11 12 13 14 15 11 C 0.000000 12 C 1.395347 0.000000 13 C 2.387697 1.392905 0.000000 14 H 2.165272 3.395343 3.805416 0.000000 15 H 1.100972 2.170942 3.392622 2.498752 0.000000 16 H 2.172821 1.100135 2.171446 4.303075 2.512968 17 H 3.389227 2.167255 1.102380 4.884317 4.307755 18 C 2.517938 2.916143 2.513923 2.210251 3.496460 19 H 3.366870 3.765053 3.176277 2.548889 4.299433 20 H 3.109763 3.635705 3.354287 2.548126 3.947708 21 C 2.861263 2.480001 1.497054 3.512094 3.952485 22 H 3.879474 3.415450 2.171268 4.281196 4.980234 23 H 3.291970 2.865780 2.121667 4.086089 4.292437 16 17 18 19 20 16 H 0.000000 17 H 2.507970 0.000000 18 C 4.015672 3.496606 0.000000 19 H 4.850405 4.023990 1.124101 0.000000 20 H 4.697218 4.311004 1.125204 1.796506 0.000000 21 C 3.461130 2.228049 1.521122 2.173898 2.170022 22 H 4.322956 2.488042 2.177348 2.303132 2.789416 23 H 3.718499 2.681805 2.165540 2.986526 2.277986 21 22 23 21 C 0.000000 22 H 1.121401 0.000000 23 H 1.127459 1.804048 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 2.142896 -0.048191 0.230944 2 6 0 0.301719 0.724167 -1.026620 3 1 0 -0.075915 1.385399 -1.811256 4 6 0 0.248838 -0.688138 -1.019864 5 1 0 -0.222925 -1.314127 -1.781752 6 6 0 1.432040 -1.163607 -0.253983 7 6 0 1.496809 1.116131 -0.231513 8 8 0 1.898948 -2.258966 0.014067 9 8 0 2.013491 2.176768 0.079925 10 6 0 -1.349482 1.381350 0.212576 11 6 0 -0.867547 0.802673 1.386832 12 6 0 -0.796443 -0.588812 1.462392 13 6 0 -1.258254 -1.323372 0.372742 14 1 0 -1.252418 2.469077 0.058912 15 1 0 -0.401083 1.427079 2.164436 16 1 0 -0.235506 -1.078100 2.272480 17 1 0 -1.054682 -2.404866 0.308160 18 6 0 -2.378423 0.694181 -0.624510 19 1 0 -2.177853 0.888184 -1.713425 20 1 0 -3.383200 1.151871 -0.407652 21 6 0 -2.446034 -0.805106 -0.376758 22 1 0 -2.582636 -1.349398 -1.347647 23 1 0 -3.355812 -1.028802 0.250478 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2629961 0.8580117 0.6507154 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.8594725882 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\endo\JOH_endo_OST2_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999916 -0.012498 0.001071 -0.003173 Ang= -1.48 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.502706853683E-01 A.U. after 15 cycles NFock= 14 Conv=0.66D-08 -V/T= 0.9989 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 -0.000742806 0.000186428 0.000355079 2 6 0.002283641 -0.002978041 0.000123270 3 1 -0.000316372 -0.000566558 0.000155832 4 6 0.001229348 0.003064437 0.000644340 5 1 -0.000805085 0.000192426 0.000269598 6 6 -0.000561998 0.000795235 0.000611365 7 6 -0.000091074 -0.000948863 -0.000540444 8 8 0.000187432 -0.000665796 -0.000642686 9 8 -0.000214349 0.000601666 -0.000179952 10 6 -0.000768827 -0.000763382 0.000959233 11 6 0.001454354 0.002563548 0.000525877 12 6 -0.001657101 0.000539854 -0.001316217 13 6 0.004503836 -0.000713920 0.004089493 14 1 -0.000028616 -0.000347548 -0.000021583 15 1 0.000141592 -0.000076547 0.000004770 16 1 0.000353216 0.000164735 -0.000839308 17 1 0.001168569 0.000164529 0.000106438 18 6 -0.001014535 0.000811751 -0.000901840 19 1 0.000331175 0.000574158 -0.000428844 20 1 -0.000485803 -0.000067691 -0.001240270 21 6 -0.002815107 -0.001723619 -0.001795470 22 1 -0.001620162 -0.000086221 -0.000557578 23 1 -0.000531327 -0.000720578 0.000618897 ------------------------------------------------------------------- Cartesian Forces: Max 0.004503836 RMS 0.001263141 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005357996 RMS 0.000694055 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 23 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 --- -0.11392 -0.00287 0.00179 0.00751 0.01129 Eigenvalues --- 0.01289 0.01382 0.01668 0.01697 0.02179 Eigenvalues --- 0.02447 0.02622 0.03322 0.03445 0.03525 Eigenvalues --- 0.04381 0.04610 0.04847 0.05192 0.06170 Eigenvalues --- 0.06882 0.07313 0.07441 0.07654 0.08363 Eigenvalues --- 0.08841 0.09185 0.09988 0.10397 0.10793 Eigenvalues --- 0.11186 0.12797 0.13631 0.14861 0.15709 Eigenvalues --- 0.15807 0.20017 0.22345 0.23034 0.24998 Eigenvalues --- 0.25811 0.27367 0.29253 0.29406 0.31303 Eigenvalues --- 0.34298 0.35399 0.35519 0.35685 0.35781 Eigenvalues --- 0.35807 0.35938 0.36015 0.36829 0.37026 Eigenvalues --- 0.37840 0.40331 0.45535 0.54675 0.58044 Eigenvalues --- 0.73959 1.10355 1.211661000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R6 R9 R4 D49 R12 1 0.57592 0.55810 -0.17585 -0.14519 -0.14477 D68 D6 D8 R17 D31 1 0.13316 0.13003 -0.12959 -0.11952 0.11761 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06974 -0.01046 0.00021 -0.11392 2 R2 0.07158 -0.00759 0.00060 -0.00287 3 R3 -0.00102 -0.00523 0.00189 0.00179 4 R4 0.00195 -0.17585 0.00035 0.00751 5 R5 0.00223 -0.02286 -0.00015 0.01129 6 R6 -0.48804 0.57592 0.00006 0.01289 7 R7 -0.00100 -0.00461 -0.00056 0.01382 8 R8 -0.00115 -0.02187 0.00012 0.01668 9 R9 -0.42970 0.55810 -0.00021 0.01697 10 R10 -0.00275 -0.01547 0.00006 0.02179 11 R11 -0.00272 -0.01548 0.00008 0.02447 12 R12 0.00532 -0.14477 -0.00002 0.02622 13 R13 -0.00203 0.00187 0.00006 0.03322 14 R14 0.00931 -0.02907 0.00020 0.03445 15 R15 -0.10413 0.08791 0.00003 0.03525 16 R16 -0.00265 0.00499 0.00009 0.04381 17 R17 0.01149 -0.11952 0.00022 0.04610 18 R18 -0.00257 0.00646 0.00012 0.04847 19 R19 -0.00200 -0.00021 -0.00060 0.05192 20 R20 0.00566 -0.02898 0.00040 0.06170 21 R21 -0.00354 0.00312 0.00027 0.06882 22 R22 -0.00385 0.00621 -0.00026 0.07313 23 R23 -0.09693 -0.00558 0.00035 0.07441 24 R24 -0.00330 0.00331 -0.00020 0.07654 25 R25 -0.00405 0.00604 0.00022 0.08363 26 A1 0.06213 -0.03843 0.00073 0.08841 27 A2 0.06560 0.02905 0.00058 0.09185 28 A3 -0.15473 0.01301 0.00013 0.09988 29 A4 0.03610 -0.07123 0.00117 0.10397 30 A5 0.03558 0.02166 -0.00061 0.10793 31 A6 0.01119 -0.00549 -0.00071 0.11186 32 A7 0.04946 -0.04827 -0.00080 0.12797 33 A8 0.06652 0.03448 -0.00072 0.13631 34 A9 0.04226 0.02073 0.00032 0.14861 35 A10 0.06570 -0.03152 0.00021 0.15709 36 A11 -0.16225 0.00397 0.00053 0.15807 37 A12 0.00060 -0.06084 0.00036 0.20017 38 A13 0.02475 -0.02930 -0.00050 0.22345 39 A14 -0.07615 -0.00103 -0.00027 0.23034 40 A15 0.07198 -0.00877 0.00003 0.24998 41 A16 0.00584 0.01019 0.00076 0.25811 42 A17 -0.07167 -0.00223 -0.00051 0.27367 43 A18 0.06954 -0.01097 -0.00377 0.29253 44 A19 0.00315 0.01330 -0.00041 0.29406 45 A20 0.01264 -0.03455 -0.00588 0.31303 46 A21 0.01905 -0.02640 -0.00041 0.34298 47 A22 0.01295 -0.05191 -0.00026 0.35399 48 A23 0.02299 0.01140 -0.00046 0.35519 49 A24 -0.06840 0.03132 -0.00002 0.35685 50 A25 0.02890 -0.00285 -0.00004 0.35781 51 A26 0.02234 0.01505 -0.00036 0.35807 52 A27 -0.00355 0.00756 -0.00089 0.35938 53 A28 -0.01879 -0.02781 0.00009 0.36015 54 A29 0.02860 0.01058 0.00085 0.36829 55 A30 -0.02120 -0.02812 0.00030 0.37026 56 A31 -0.00771 0.01158 -0.00026 0.37840 57 A32 -0.01401 -0.02958 0.00240 0.40331 58 A33 0.07576 -0.05194 0.00241 0.45535 59 A34 -0.01960 -0.03458 -0.00113 0.54675 60 A35 0.02208 0.01893 -0.00035 0.58044 61 A36 -0.07113 0.03067 -0.00097 0.73959 62 A37 0.03123 -0.00098 -0.00001 1.10355 63 A38 0.00109 0.01506 0.00075 1.21166 64 A39 -0.00509 -0.00987 0.000001000.00000 65 A40 0.02336 0.00578 0.000001000.00000 66 A41 0.00205 -0.00222 0.000001000.00000 67 A42 -0.01912 0.00346 0.000001000.00000 68 A43 -0.00352 -0.01307 0.000001000.00000 69 A44 0.02113 0.01369 0.000001000.00000 70 A45 -0.00521 0.01010 0.000001000.00000 71 A46 0.00330 -0.00948 0.000001000.00000 72 A47 -0.01586 0.00269 0.000001000.00000 73 A48 -0.00483 -0.01677 0.000001000.00000 74 A49 0.00098 -0.00224 0.000001000.00000 75 D1 -0.23358 0.02369 0.000001000.00000 76 D2 -0.13264 0.04781 0.000001000.00000 77 D3 0.23518 -0.02488 0.000001000.00000 78 D4 0.13448 -0.03453 0.000001000.00000 79 D5 0.00405 0.00382 0.000001000.00000 80 D6 -0.15760 0.13003 0.000001000.00000 81 D7 -0.08480 0.09312 0.000001000.00000 82 D8 0.16163 -0.12959 0.000001000.00000 83 D9 -0.00002 -0.00339 0.000001000.00000 84 D10 0.07278 -0.04029 0.000001000.00000 85 D11 0.08699 -0.08195 0.000001000.00000 86 D12 -0.07466 0.04425 0.000001000.00000 87 D13 -0.00186 0.00735 0.000001000.00000 88 D14 -0.07035 -0.11122 0.000001000.00000 89 D15 0.05755 -0.09919 0.000001000.00000 90 D16 -0.14487 0.01725 0.000001000.00000 91 D17 -0.01696 0.02928 0.000001000.00000 92 D18 -0.09878 -0.00097 0.000001000.00000 93 D19 0.02912 0.01106 0.000001000.00000 94 D20 0.03890 0.01962 0.000001000.00000 95 D21 0.06946 0.01789 0.000001000.00000 96 D22 0.10457 0.00029 0.000001000.00000 97 D23 -0.04394 0.01334 0.000001000.00000 98 D24 -0.01338 0.01160 0.000001000.00000 99 D25 0.02173 -0.00599 0.000001000.00000 100 D26 -0.10697 0.01076 0.000001000.00000 101 D27 -0.07642 0.00902 0.000001000.00000 102 D28 -0.04131 -0.00857 0.000001000.00000 103 D29 0.14192 -0.01140 0.000001000.00000 104 D30 0.01385 -0.04162 0.000001000.00000 105 D31 0.06095 0.11761 0.000001000.00000 106 D32 -0.06711 0.08738 0.000001000.00000 107 D33 0.05015 0.02834 0.000001000.00000 108 D34 -0.07792 -0.00188 0.000001000.00000 109 D35 0.03838 -0.00042 0.000001000.00000 110 D36 0.00231 -0.00224 0.000001000.00000 111 D37 -0.04214 0.01738 0.000001000.00000 112 D38 -0.04976 -0.00479 0.000001000.00000 113 D39 -0.08583 -0.00660 0.000001000.00000 114 D40 -0.13028 0.01302 0.000001000.00000 115 D41 0.11266 0.00142 0.000001000.00000 116 D42 0.07658 -0.00039 0.000001000.00000 117 D43 0.03213 0.01923 0.000001000.00000 118 D44 0.02750 -0.03123 0.000001000.00000 119 D45 0.02563 -0.06769 0.000001000.00000 120 D46 -0.00785 0.01818 0.000001000.00000 121 D47 -0.00971 -0.01828 0.000001000.00000 122 D48 0.03877 -0.10874 0.000001000.00000 123 D49 0.03690 -0.14519 0.000001000.00000 124 D50 -0.02212 0.01205 0.000001000.00000 125 D51 -0.02230 0.01201 0.000001000.00000 126 D52 -0.02959 0.03181 0.000001000.00000 127 D53 -0.03441 0.08029 0.000001000.00000 128 D54 -0.03459 0.08025 0.000001000.00000 129 D55 -0.04188 0.10005 0.000001000.00000 130 D56 0.01066 -0.04446 0.000001000.00000 131 D57 0.01049 -0.04451 0.000001000.00000 132 D58 0.00320 -0.02470 0.000001000.00000 133 D59 0.00584 0.00584 0.000001000.00000 134 D60 0.00334 -0.02900 0.000001000.00000 135 D61 0.00613 0.03865 0.000001000.00000 136 D62 0.00364 0.00381 0.000001000.00000 137 D63 -0.07994 0.04416 0.000001000.00000 138 D64 0.00645 -0.03090 0.000001000.00000 139 D65 -0.03221 0.09391 0.000001000.00000 140 D66 -0.07595 0.08341 0.000001000.00000 141 D67 0.01043 0.00835 0.000001000.00000 142 D68 -0.02823 0.13316 0.000001000.00000 143 D69 0.06478 -0.04795 0.000001000.00000 144 D70 0.05576 -0.02626 0.000001000.00000 145 D71 0.05608 -0.02909 0.000001000.00000 146 D72 0.01974 -0.09461 0.000001000.00000 147 D73 0.01071 -0.07291 0.000001000.00000 148 D74 0.01104 -0.07575 0.000001000.00000 149 D75 -0.01905 0.03112 0.000001000.00000 150 D76 -0.02808 0.05281 0.000001000.00000 151 D77 -0.02775 0.04997 0.000001000.00000 152 D78 0.00601 -0.00385 0.000001000.00000 153 D79 0.00942 -0.02925 0.000001000.00000 154 D80 0.01995 -0.01838 0.000001000.00000 155 D81 0.00967 0.02227 0.000001000.00000 156 D82 0.01308 -0.00313 0.000001000.00000 157 D83 0.02360 0.00775 0.000001000.00000 158 D84 -0.00057 0.01417 0.000001000.00000 159 D85 0.00284 -0.01123 0.000001000.00000 160 D86 0.01336 -0.00035 0.000001000.00000 RFO step: Lambda0=4.031195464D-07 Lambda=-3.05240765D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07794290 RMS(Int)= 0.00299652 Iteration 2 RMS(Cart)= 0.00369169 RMS(Int)= 0.00081848 Iteration 3 RMS(Cart)= 0.00000903 RMS(Int)= 0.00081845 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00081845 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66218 -0.00005 0.00000 0.00057 0.00084 2.66302 R2 2.66374 -0.00034 0.00000 -0.00095 -0.00006 2.66368 R3 2.06620 -0.00035 0.00000 -0.00092 -0.00092 2.06528 R4 2.67077 -0.00263 0.00000 -0.01211 -0.01282 2.65795 R5 2.81187 0.00080 0.00000 0.01142 0.01175 2.82361 R6 4.09419 -0.00036 0.00000 -0.01669 -0.01596 4.07824 R7 2.06568 -0.00024 0.00000 -0.00113 -0.00113 2.06455 R8 2.81094 0.00062 0.00000 0.00615 0.00539 2.81633 R9 4.05926 0.00044 0.00000 -0.00115 -0.00187 4.05739 R10 2.30645 0.00067 0.00000 0.00191 0.00191 2.30836 R11 2.30586 0.00066 0.00000 0.00191 0.00191 2.30777 R12 2.63616 -0.00153 0.00000 -0.00937 -0.00972 2.62644 R13 2.08400 -0.00034 0.00000 -0.00179 -0.00179 2.08221 R14 2.82300 -0.00237 0.00000 -0.02128 -0.02096 2.80203 R15 2.63682 0.00101 0.00000 0.00624 0.00564 2.64246 R16 2.08054 -0.00010 0.00000 -0.00073 -0.00073 2.07980 R17 2.63221 0.00293 0.00000 0.03927 0.03905 2.67126 R18 2.07895 0.00037 0.00000 0.00448 0.00448 2.08343 R19 2.08320 -0.00034 0.00000 -0.00090 -0.00090 2.08230 R20 2.82902 -0.00536 0.00000 -0.05794 -0.05785 2.77118 R21 2.12424 -0.00036 0.00000 -0.00294 -0.00294 2.12130 R22 2.12633 -0.00024 0.00000 -0.00062 -0.00062 2.12571 R23 2.87450 0.00077 0.00000 0.01593 0.01659 2.89109 R24 2.11914 -0.00062 0.00000 -0.00364 -0.00364 2.11550 R25 2.13059 -0.00062 0.00000 -0.00650 -0.00650 2.12409 A1 1.88577 -0.00073 0.00000 -0.00662 -0.00894 1.87682 A2 2.20786 -0.00042 0.00000 0.00701 0.00698 2.21484 A3 2.09619 0.00007 0.00000 0.00761 0.00789 2.10408 A4 1.53458 0.00007 0.00000 -0.02715 -0.02671 1.50786 A5 1.86579 0.00020 0.00000 -0.00323 -0.00384 1.86194 A6 1.84613 0.00062 0.00000 0.00833 0.00681 1.85294 A7 1.79936 -0.00044 0.00000 -0.00098 0.00053 1.79990 A8 2.19577 -0.00004 0.00000 0.00213 0.00241 2.19818 A9 1.86724 0.00008 0.00000 0.00081 -0.00044 1.86680 A10 1.90166 0.00006 0.00000 -0.00840 -0.01041 1.89125 A11 2.11661 -0.00013 0.00000 0.00269 0.00358 2.12019 A12 1.55051 0.00002 0.00000 0.01530 0.01589 1.56640 A13 1.70092 0.00010 0.00000 -0.02148 -0.01996 1.68096 A14 1.90236 0.00027 0.00000 0.00050 -0.00284 1.89952 A15 2.02856 -0.00007 0.00000 -0.00038 0.00124 2.02980 A16 2.35215 -0.00019 0.00000 -0.00039 0.00119 2.35333 A17 1.90271 0.00019 0.00000 0.00285 0.00094 1.90365 A18 2.02658 0.00000 0.00000 -0.00088 -0.00032 2.02626 A19 2.35385 -0.00019 0.00000 -0.00234 -0.00182 2.35203 A20 1.66326 0.00106 0.00000 -0.00472 -0.00423 1.65904 A21 1.72380 0.00040 0.00000 0.00432 0.00507 1.72887 A22 1.63575 -0.00127 0.00000 0.01623 0.01469 1.65044 A23 2.08982 -0.00034 0.00000 0.00771 0.00728 2.09710 A24 2.11627 -0.00001 0.00000 -0.00840 -0.00854 2.10773 A25 2.02222 0.00027 0.00000 -0.00487 -0.00433 2.01790 A26 2.06788 -0.00016 0.00000 -0.00891 -0.00959 2.05829 A27 2.10092 0.00014 0.00000 0.01059 0.01033 2.11124 A28 2.10103 0.00002 0.00000 0.00635 0.00605 2.10708 A29 2.05629 -0.00058 0.00000 0.00629 0.00594 2.06223 A30 2.10526 -0.00022 0.00000 -0.00740 -0.00764 2.09762 A31 2.10661 0.00083 0.00000 0.00738 0.00726 2.11387 A32 1.68967 0.00029 0.00000 0.03440 0.03436 1.72404 A33 1.69368 0.00041 0.00000 0.01854 0.01919 1.71287 A34 1.70087 -0.00069 0.00000 -0.06108 -0.06248 1.63840 A35 2.09667 0.00047 0.00000 0.00233 0.00129 2.09796 A36 2.06251 -0.00012 0.00000 0.01162 0.01194 2.07445 A37 2.04521 -0.00036 0.00000 -0.01117 -0.01037 2.03484 A38 1.91827 -0.00044 0.00000 -0.01542 -0.01552 1.90275 A39 1.89648 -0.00055 0.00000 -0.02514 -0.02420 1.87228 A40 1.97441 0.00048 0.00000 0.02058 0.01898 1.99338 A41 1.85024 0.00026 0.00000 0.01340 0.01290 1.86315 A42 1.91327 -0.00002 0.00000 0.00346 0.00399 1.91725 A43 1.90693 0.00025 0.00000 0.00254 0.00324 1.91017 A44 1.96871 0.00043 0.00000 0.00397 0.00156 1.97027 A45 1.94129 -0.00090 0.00000 -0.03095 -0.02973 1.91156 A46 1.86817 -0.00039 0.00000 0.00398 0.00394 1.87212 A47 1.92069 0.00045 0.00000 0.00153 0.00133 1.92203 A48 1.89868 0.00018 0.00000 0.02166 0.02291 1.92158 A49 1.86196 0.00022 0.00000 0.00109 0.00065 1.86260 D1 -0.03763 0.00010 0.00000 -0.13185 -0.13101 -0.16863 D2 3.09012 0.00020 0.00000 -0.14801 -0.14701 2.94311 D3 0.02037 -0.00006 0.00000 0.09357 0.09307 0.11344 D4 -3.11274 0.00016 0.00000 0.13065 0.13007 -2.98268 D5 -0.05463 0.00003 0.00000 -0.04888 -0.04891 -0.10353 D6 2.61276 -0.00019 0.00000 -0.03622 -0.03605 2.57671 D7 -1.84864 -0.00002 0.00000 -0.06356 -0.06285 -1.91149 D8 -2.69492 0.00029 0.00000 -0.07383 -0.07378 -2.76870 D9 -0.02754 0.00006 0.00000 -0.06117 -0.06092 -0.08846 D10 1.79425 0.00024 0.00000 -0.08852 -0.08772 1.70653 D11 1.67913 0.00044 0.00000 -0.07493 -0.07567 1.60346 D12 -1.93667 0.00022 0.00000 -0.06227 -0.06281 -1.99948 D13 -0.11488 0.00039 0.00000 -0.08962 -0.08962 -0.20450 D14 -2.67327 0.00041 0.00000 -0.04065 -0.04046 -2.71373 D15 0.45758 0.00014 0.00000 -0.08762 -0.08725 0.37034 D16 0.00545 0.00000 0.00000 -0.01754 -0.01751 -0.01206 D17 3.13630 -0.00027 0.00000 -0.06450 -0.06429 3.07201 D18 1.94710 0.00057 0.00000 -0.00991 -0.01116 1.93594 D19 -1.20523 0.00030 0.00000 -0.05687 -0.05794 -1.26317 D20 -2.95391 -0.00003 0.00000 0.08511 0.08532 -2.86859 D21 -0.83819 -0.00005 0.00000 0.09282 0.09285 -0.74534 D22 1.20203 0.00003 0.00000 0.09183 0.09235 1.29438 D23 1.10458 0.00029 0.00000 0.08522 0.08552 1.19010 D24 -3.06288 0.00027 0.00000 0.09293 0.09305 -2.96984 D25 -1.02267 0.00034 0.00000 0.09194 0.09255 -0.93012 D26 -0.85158 0.00002 0.00000 0.08612 0.08704 -0.76453 D27 1.26414 0.00000 0.00000 0.09383 0.09457 1.35871 D28 -2.97883 0.00007 0.00000 0.09284 0.09407 -2.88475 D29 0.04108 -0.00008 0.00000 0.12111 0.12097 0.16206 D30 -3.08302 -0.00021 0.00000 0.14153 0.14122 -2.94180 D31 2.73456 -0.00027 0.00000 0.13293 0.13282 2.86737 D32 -0.38955 -0.00039 0.00000 0.15335 0.15307 -0.23648 D33 -1.92226 -0.00021 0.00000 0.13823 0.13982 -1.78244 D34 1.23682 -0.00033 0.00000 0.15865 0.16007 1.39689 D35 -0.91294 0.00023 0.00000 0.10081 0.10094 -0.81200 D36 -3.03544 -0.00041 0.00000 0.08687 0.08656 -2.94887 D37 1.17588 0.00002 0.00000 0.10735 0.10643 1.28231 D38 3.14113 0.00025 0.00000 0.09410 0.09426 -3.04780 D39 1.01863 -0.00039 0.00000 0.08017 0.07988 1.09851 D40 -1.05323 0.00004 0.00000 0.10064 0.09975 -0.95348 D41 1.02232 0.00037 0.00000 0.09044 0.08970 1.11202 D42 -1.10017 -0.00026 0.00000 0.07651 0.07532 -1.02485 D43 3.11115 0.00016 0.00000 0.09698 0.09519 -3.07685 D44 -1.15392 0.00078 0.00000 -0.01123 -0.00991 -1.16383 D45 1.81345 0.00074 0.00000 0.04125 0.04224 1.85569 D46 -2.95602 -0.00026 0.00000 -0.01521 -0.01496 -2.97098 D47 0.01135 -0.00030 0.00000 0.03727 0.03719 0.04854 D48 0.54980 -0.00006 0.00000 0.00355 0.00330 0.55310 D49 -2.76602 -0.00010 0.00000 0.05602 0.05545 -2.71057 D50 -0.79088 -0.00028 0.00000 -0.08406 -0.08395 -0.87483 D51 -2.80832 -0.00005 0.00000 -0.07749 -0.07786 -2.88617 D52 1.35396 -0.00029 0.00000 -0.07647 -0.07703 1.27693 D53 -2.50993 -0.00074 0.00000 -0.08730 -0.08667 -2.59659 D54 1.75582 -0.00051 0.00000 -0.08072 -0.08057 1.67525 D55 -0.36509 -0.00075 0.00000 -0.07970 -0.07975 -0.44484 D56 0.98257 -0.00044 0.00000 -0.07177 -0.07155 0.91102 D57 -1.03487 -0.00020 0.00000 -0.06519 -0.06545 -1.10032 D58 3.12741 -0.00044 0.00000 -0.06417 -0.06463 3.06278 D59 -0.03943 -0.00009 0.00000 0.02427 0.02423 -0.01520 D60 2.91805 0.00017 0.00000 0.06312 0.06257 2.98062 D61 -3.00678 -0.00007 0.00000 -0.02865 -0.02824 -3.03502 D62 -0.04930 0.00020 0.00000 0.01020 0.01010 -0.03920 D63 1.16137 -0.00061 0.00000 -0.04350 -0.04479 1.11658 D64 2.94584 0.00017 0.00000 0.00032 0.00010 2.94594 D65 -0.62321 0.00005 0.00000 0.00478 0.00511 -0.61810 D66 -1.79596 -0.00076 0.00000 -0.08075 -0.08186 -1.87783 D67 -0.01149 0.00002 0.00000 -0.03693 -0.03698 -0.04846 D68 2.70264 -0.00010 0.00000 -0.03246 -0.03196 2.67068 D69 -1.01985 -0.00032 0.00000 -0.08823 -0.08647 -1.10632 D70 1.14798 -0.00009 0.00000 -0.10711 -0.10599 1.04199 D71 -3.10754 -0.00054 0.00000 -0.11996 -0.11854 3.05710 D72 0.75817 -0.00041 0.00000 -0.08055 -0.08008 0.67809 D73 2.92600 -0.00018 0.00000 -0.09943 -0.09960 2.82640 D74 -1.32952 -0.00063 0.00000 -0.11228 -0.11215 -1.44168 D75 -2.79828 -0.00032 0.00000 -0.07311 -0.07264 -2.87092 D76 -0.63045 -0.00009 0.00000 -0.09199 -0.09216 -0.72261 D77 1.39721 -0.00054 0.00000 -0.10485 -0.10471 1.29250 D78 -0.25696 0.00017 0.00000 0.10015 0.10106 -0.15590 D79 -2.43606 0.00070 0.00000 0.13665 0.13768 -2.29838 D80 1.81303 0.00008 0.00000 0.12196 0.12260 1.93563 D81 1.89066 -0.00006 0.00000 0.09723 0.09734 1.98800 D82 -0.28845 0.00046 0.00000 0.13372 0.13396 -0.15448 D83 -2.32254 -0.00016 0.00000 0.11903 0.11889 -2.20365 D84 -2.37197 0.00038 0.00000 0.11669 0.11703 -2.25494 D85 1.73211 0.00090 0.00000 0.15318 0.15365 1.88576 D86 -0.30198 0.00028 0.00000 0.13850 0.13857 -0.16341 Item Value Threshold Converged? Maximum Force 0.005358 0.000450 NO RMS Force 0.000694 0.000300 NO Maximum Displacement 0.440051 0.001800 NO RMS Displacement 0.078140 0.001200 NO Predicted change in Energy=-2.003496D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.983916 -0.213500 -0.486982 2 6 0 -0.288723 0.752433 0.850591 3 1 0 0.015874 1.492311 1.595056 4 6 0 -0.162476 -0.645024 0.947994 5 1 0 0.343704 -1.188967 1.748928 6 6 0 -1.314831 -1.237970 0.212061 7 6 0 -1.450256 1.016311 -0.051527 8 8 0 -1.794061 -2.357837 0.120571 9 8 0 -2.035274 2.019579 -0.429133 10 6 0 1.398712 1.428559 -0.312534 11 6 0 0.971582 0.844313 -1.499085 12 6 0 0.935811 -0.551962 -1.565923 13 6 0 1.353152 -1.284980 -0.431601 14 1 0 1.290623 2.514435 -0.159949 15 1 0 0.563784 1.457091 -2.317310 16 1 0 0.463270 -1.053811 -2.426373 17 1 0 1.168641 -2.369795 -0.373918 18 6 0 2.407648 0.758300 0.542694 19 1 0 2.211235 1.022638 1.615846 20 1 0 3.410826 1.194072 0.279847 21 6 0 2.455211 -0.762456 0.382579 22 1 0 2.444803 -1.256045 1.387313 23 1 0 3.413977 -1.068337 -0.118044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.365546 0.000000 3 H 3.353183 1.092899 0.000000 4 C 2.358604 1.406525 2.240245 0.000000 5 H 3.371742 2.230696 2.705623 1.092514 0.000000 6 C 1.409210 2.328587 3.337346 1.490337 2.261659 7 C 1.409557 1.494191 2.255515 2.327543 3.364994 8 O 2.236816 3.531678 4.502623 2.506079 2.930503 9 O 2.234419 2.508743 2.929601 3.536094 4.549533 10 C 3.764168 2.158110 2.356948 2.885478 3.494869 11 C 3.298225 2.667917 3.302573 3.080975 3.883046 12 C 3.131050 3.006737 3.875194 2.744936 3.427040 13 C 3.505304 2.913901 3.689038 2.147080 2.404769 14 H 4.274481 2.572970 2.397867 3.649824 4.272663 15 H 3.554117 3.355429 3.950703 3.950766 4.856372 16 H 3.233586 3.816608 4.780668 3.456156 4.179199 17 H 3.821126 3.656724 4.485709 2.548363 2.565415 18 C 4.614159 2.713899 2.714189 2.956200 3.083295 19 H 4.852753 2.628386 2.245136 2.976848 2.897685 20 H 5.627835 3.769277 3.653001 4.073963 4.152627 21 C 4.556680 3.169084 3.536162 2.680628 2.550938 22 H 4.920714 3.434271 3.673733 2.713715 2.133045 23 H 5.477600 4.238330 4.586800 3.755881 3.595374 6 7 8 9 10 6 C 0.000000 7 C 2.273676 0.000000 8 O 1.221530 3.395983 0.000000 9 O 3.397321 1.221220 4.418385 0.000000 10 C 3.840428 2.890448 4.971738 3.486424 0.000000 11 C 3.534346 2.826712 4.530544 3.401062 1.389852 12 C 2.949105 3.232057 3.682071 4.090532 2.389085 13 C 2.744930 3.646847 3.370588 4.733027 2.716533 14 H 4.583375 3.125468 5.773475 3.373267 1.101858 15 H 4.146114 3.063399 5.104545 3.261396 2.171876 16 H 3.186988 3.686039 3.644579 4.435923 3.391980 17 H 2.791421 4.292816 3.003709 5.434585 3.805810 18 C 4.236893 3.911917 5.248129 4.719621 1.482773 19 H 4.417477 4.023268 5.450308 4.817537 2.131575 20 H 5.315191 4.875605 6.303355 5.553747 2.110569 21 C 3.803736 4.313367 4.546450 5.344441 2.529806 22 H 3.939085 4.733429 4.559227 5.839544 3.345278 23 H 4.743350 5.292536 5.370606 6.271071 3.214593 11 12 13 14 15 11 C 0.000000 12 C 1.398332 0.000000 13 C 2.412262 1.413568 0.000000 14 H 2.164343 3.391968 3.809628 0.000000 15 H 1.100585 2.176989 3.420227 2.510075 0.000000 16 H 2.172813 1.102506 2.196461 4.307386 2.515279 17 H 3.411058 2.186230 1.101904 4.890436 4.334475 18 C 2.497708 2.886063 2.497240 2.196694 3.473869 19 H 3.357280 3.772231 3.202101 2.495282 4.286322 20 H 3.039217 3.546999 3.299376 2.536146 3.862647 21 C 2.885051 2.479828 1.466443 3.519747 3.974076 22 H 3.861758 3.390338 2.121553 4.235878 4.962213 23 H 3.395703 2.916214 2.095770 4.164930 4.397516 16 17 18 19 20 16 H 0.000000 17 H 2.538096 0.000000 18 C 3.984935 3.487161 0.000000 19 H 4.868937 4.068754 1.122545 0.000000 20 H 4.589628 4.260980 1.124879 1.803691 0.000000 21 C 3.455853 2.193419 1.529901 2.183354 2.179853 22 H 4.302507 2.443555 2.184570 2.301994 2.857053 23 H 3.746366 2.607834 2.187664 2.970713 2.297134 21 22 23 21 C 0.000000 22 H 1.119477 0.000000 23 H 1.124019 1.800176 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 2.071255 0.004259 0.330254 2 6 0 0.278066 0.672110 -1.060521 3 1 0 -0.098670 1.291096 -1.878661 4 6 0 0.257563 -0.732260 -0.985449 5 1 0 -0.222618 -1.405724 -1.699213 6 6 0 1.467862 -1.144386 -0.219659 7 6 0 1.435245 1.129017 -0.233005 8 8 0 2.033668 -2.206327 -0.009227 9 8 0 1.949469 2.211239 0.003100 10 6 0 -1.430623 1.358980 0.064660 11 6 0 -0.934081 0.957036 1.298992 12 6 0 -0.789597 -0.414175 1.531881 13 6 0 -1.173948 -1.308936 0.507258 14 1 0 -1.409706 2.423095 -0.220491 15 1 0 -0.556884 1.693492 2.024692 16 1 0 -0.261232 -0.771029 2.431328 17 1 0 -0.907864 -2.376110 0.574581 18 6 0 -2.403422 0.516814 -0.672249 19 1 0 -2.251344 0.661912 -1.774939 20 1 0 -3.431174 0.906300 -0.432711 21 6 0 -2.330401 -0.972358 -0.329275 22 1 0 -2.303959 -1.582796 -1.267302 23 1 0 -3.251671 -1.284646 0.233891 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2580610 0.8641625 0.6562921 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.3965758444 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\endo\JOH_endo_OST2_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999311 0.031104 0.003032 -0.020035 Ang= 4.25 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.478083327109E-01 A.U. after 15 cycles NFock= 14 Conv=0.75D-08 -V/T= 0.9990 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 -0.002228760 0.001149835 0.004127650 2 6 0.000863820 0.004935686 -0.004030470 3 1 -0.001298433 -0.000471807 0.001022228 4 6 -0.003269371 -0.004762151 -0.001229623 5 1 -0.002697043 -0.000355826 0.001511269 6 6 0.001518316 -0.001995008 -0.000742814 7 6 -0.001608858 0.001708533 0.003004271 8 8 0.002522401 0.001591419 -0.001534355 9 8 0.002565213 -0.001201233 -0.001044201 10 6 -0.004749153 0.003116899 0.000495455 11 6 0.002330025 -0.008145473 -0.005032254 12 6 0.004072584 -0.007216293 0.009795307 13 6 -0.020256738 0.004989875 -0.025128667 14 1 -0.000598202 0.000890514 -0.000442480 15 1 -0.001453401 -0.000517992 0.000694661 16 1 0.000351699 0.000122702 0.002744363 17 1 -0.000833168 -0.000348700 -0.001658175 18 6 0.006089239 -0.004376835 0.003726502 19 1 0.001472911 -0.000716665 0.001170007 20 1 0.001201608 -0.001184497 0.000308117 21 6 0.010688771 0.010864375 0.008719694 22 1 0.002612940 0.000301765 0.003241822 23 1 0.002703601 0.001620878 0.000281694 ------------------------------------------------------------------- Cartesian Forces: Max 0.025128667 RMS 0.005306766 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021743666 RMS 0.002673713 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 --- -0.11384 -0.00105 0.00418 0.00852 0.01141 Eigenvalues --- 0.01287 0.01383 0.01687 0.01694 0.02185 Eigenvalues --- 0.02413 0.02638 0.03319 0.03433 0.03539 Eigenvalues --- 0.04376 0.04662 0.04838 0.05140 0.06183 Eigenvalues --- 0.06929 0.07294 0.07455 0.07744 0.08439 Eigenvalues --- 0.08974 0.09203 0.09938 0.10404 0.10900 Eigenvalues --- 0.11134 0.12916 0.13552 0.14840 0.15830 Eigenvalues --- 0.15901 0.20164 0.22289 0.23124 0.24971 Eigenvalues --- 0.25902 0.27359 0.29349 0.29613 0.32132 Eigenvalues --- 0.34292 0.35396 0.35528 0.35686 0.35781 Eigenvalues --- 0.35809 0.35955 0.36015 0.36838 0.37027 Eigenvalues --- 0.37847 0.40396 0.45722 0.54689 0.57938 Eigenvalues --- 0.73929 1.10355 1.211691000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R6 R9 R4 D49 R12 1 0.57522 0.55751 -0.17610 -0.14353 -0.14336 D68 D6 D8 R17 D31 1 0.13413 0.12944 -0.12895 -0.12109 0.11973 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06778 -0.01023 0.00046 -0.11384 2 R2 0.07218 -0.00773 0.00200 -0.00105 3 R3 -0.00128 -0.00522 0.00273 0.00418 4 R4 0.00482 -0.17610 0.00303 0.00852 5 R5 0.00372 -0.02324 -0.00138 0.01141 6 R6 -0.49542 0.57522 0.00099 0.01287 7 R7 -0.00124 -0.00461 0.00108 0.01383 8 R8 -0.00296 -0.02149 0.00082 0.01687 9 R9 -0.43783 0.55751 -0.00194 0.01694 10 R10 -0.00372 -0.01547 0.00051 0.02185 11 R11 -0.00368 -0.01547 -0.00061 0.02413 12 R12 0.00723 -0.14336 -0.00040 0.02638 13 R13 -0.00255 0.00187 -0.00174 0.03319 14 R14 0.01272 -0.02936 -0.00093 0.03433 15 R15 -0.10572 0.08783 0.00071 0.03539 16 R16 -0.00342 0.00500 -0.00004 0.04376 17 R17 0.01350 -0.12109 -0.00014 0.04662 18 R18 -0.00364 0.00642 0.00037 0.04838 19 R19 -0.00256 -0.00027 0.00026 0.05140 20 R20 0.00973 -0.02812 0.00072 0.06183 21 R21 -0.00445 0.00314 0.00005 0.06929 22 R22 -0.00500 0.00624 0.00050 0.07294 23 R23 -0.09554 -0.00369 -0.00130 0.07455 24 R24 -0.00409 0.00333 0.00141 0.07744 25 R25 -0.00490 0.00604 -0.00101 0.08439 26 A1 0.05049 -0.03754 -0.00309 0.08974 27 A2 0.06563 0.02581 -0.00166 0.09203 28 A3 -0.15004 0.01167 0.00019 0.09938 29 A4 0.03868 -0.06893 0.00136 0.10404 30 A5 0.02976 0.02281 0.00192 0.10900 31 A6 0.01172 -0.00416 0.00139 0.11134 32 A7 0.05353 -0.05147 0.00032 0.12916 33 A8 0.06368 0.03460 0.00050 0.13552 34 A9 0.03997 0.01975 -0.00053 0.14840 35 A10 0.06675 -0.03330 -0.00044 0.15830 36 A11 -0.15930 0.00255 -0.00035 0.15901 37 A12 0.00482 -0.06158 -0.00404 0.20164 38 A13 0.02775 -0.02480 0.00116 0.22289 39 A14 -0.08241 0.00044 -0.00304 0.23124 40 A15 0.07672 -0.00928 0.00021 0.24971 41 A16 0.00914 0.00975 -0.00264 0.25902 42 A17 -0.07361 -0.00220 0.00330 0.27359 43 A18 0.07309 -0.01088 0.00078 0.29349 44 A19 0.00600 0.01367 0.01328 0.29613 45 A20 0.01662 -0.03362 0.02463 0.32132 46 A21 0.02127 -0.02633 0.00047 0.34292 47 A22 0.01363 -0.05380 0.00018 0.35396 48 A23 0.02124 0.01089 0.00294 0.35528 49 A24 -0.06877 0.03205 -0.00091 0.35686 50 A25 0.02764 -0.00084 -0.00011 0.35781 51 A26 0.01976 0.01654 0.00135 0.35809 52 A27 -0.00325 0.00811 0.00388 0.35955 53 A28 -0.01666 -0.02823 0.00014 0.36015 54 A29 0.02845 0.00964 -0.00279 0.36838 55 A30 -0.02051 -0.02703 -0.00130 0.37027 56 A31 -0.00817 0.01267 -0.00228 0.37847 57 A32 -0.01532 -0.02955 -0.00782 0.40396 58 A33 0.07706 -0.05259 -0.01182 0.45722 59 A34 -0.01185 -0.03370 0.00084 0.54689 60 A35 0.01773 0.02113 0.00011 0.57938 61 A36 -0.07230 0.02917 0.00169 0.73929 62 A37 0.03370 -0.00281 0.00033 1.10355 63 A38 0.00140 0.01399 -0.00292 1.21169 64 A39 -0.00378 -0.00959 0.000001000.00000 65 A40 0.02208 0.00648 0.000001000.00000 66 A41 0.00199 -0.00205 0.000001000.00000 67 A42 -0.01937 0.00396 0.000001000.00000 68 A43 -0.00306 -0.01365 0.000001000.00000 69 A44 0.01878 0.01372 0.000001000.00000 70 A45 -0.00340 0.01094 0.000001000.00000 71 A46 0.00324 -0.01049 0.000001000.00000 72 A47 -0.01463 0.00354 0.000001000.00000 73 A48 -0.00583 -0.01662 0.000001000.00000 74 A49 0.00139 -0.00229 0.000001000.00000 75 D1 -0.21761 0.02428 0.000001000.00000 76 D2 -0.12083 0.05004 0.000001000.00000 77 D3 0.22458 -0.02401 0.000001000.00000 78 D4 0.12400 -0.03520 0.000001000.00000 79 D5 0.00732 0.00468 0.000001000.00000 80 D6 -0.16068 0.12944 0.000001000.00000 81 D7 -0.08719 0.09676 0.000001000.00000 82 D8 0.17071 -0.12895 0.000001000.00000 83 D9 0.00272 -0.00418 0.000001000.00000 84 D10 0.07620 -0.03687 0.000001000.00000 85 D11 0.09336 -0.07884 0.000001000.00000 86 D12 -0.07463 0.04593 0.000001000.00000 87 D13 -0.00115 0.01324 0.000001000.00000 88 D14 -0.05685 -0.11188 0.000001000.00000 89 D15 0.07217 -0.09881 0.000001000.00000 90 D16 -0.14099 0.01587 0.000001000.00000 91 D17 -0.01197 0.02894 0.000001000.00000 92 D18 -0.09480 -0.00166 0.000001000.00000 93 D19 0.03422 0.01141 0.000001000.00000 94 D20 0.02926 0.02156 0.000001000.00000 95 D21 0.05951 0.01935 0.000001000.00000 96 D22 0.09451 0.00222 0.000001000.00000 97 D23 -0.05364 0.01688 0.000001000.00000 98 D24 -0.02339 0.01467 0.000001000.00000 99 D25 0.01160 -0.00247 0.000001000.00000 100 D26 -0.11262 0.01415 0.000001000.00000 101 D27 -0.08236 0.01194 0.000001000.00000 102 D28 -0.04737 -0.00519 0.000001000.00000 103 D29 0.12673 -0.00825 0.000001000.00000 104 D30 0.00327 -0.04029 0.000001000.00000 105 D31 0.03618 0.11973 0.000001000.00000 106 D32 -0.08728 0.08769 0.000001000.00000 107 D33 0.03532 0.03194 0.000001000.00000 108 D34 -0.08814 -0.00010 0.000001000.00000 109 D35 0.03197 0.00012 0.000001000.00000 110 D36 -0.00359 0.00032 0.000001000.00000 111 D37 -0.04732 0.01777 0.000001000.00000 112 D38 -0.05608 -0.00314 0.000001000.00000 113 D39 -0.09163 -0.00294 0.000001000.00000 114 D40 -0.13537 0.01451 0.000001000.00000 115 D41 0.10215 0.00369 0.000001000.00000 116 D42 0.06659 0.00389 0.000001000.00000 117 D43 0.02285 0.02134 0.000001000.00000 118 D44 0.02998 -0.03012 0.000001000.00000 119 D45 0.02742 -0.06521 0.000001000.00000 120 D46 -0.01031 0.01923 0.000001000.00000 121 D47 -0.01286 -0.01586 0.000001000.00000 122 D48 0.04407 -0.10844 0.000001000.00000 123 D49 0.04151 -0.14353 0.000001000.00000 124 D50 -0.02080 0.01313 0.000001000.00000 125 D51 -0.02184 0.01351 0.000001000.00000 126 D52 -0.02938 0.03358 0.000001000.00000 127 D53 -0.03694 0.08023 0.000001000.00000 128 D54 -0.03799 0.08061 0.000001000.00000 129 D55 -0.04552 0.10068 0.000001000.00000 130 D56 0.01521 -0.04398 0.000001000.00000 131 D57 0.01416 -0.04360 0.000001000.00000 132 D58 0.00663 -0.02354 0.000001000.00000 133 D59 0.00313 0.00847 0.000001000.00000 134 D60 0.00078 -0.02653 0.000001000.00000 135 D61 0.00471 0.04082 0.000001000.00000 136 D62 0.00236 0.00583 0.000001000.00000 137 D63 -0.07984 0.04592 0.000001000.00000 138 D64 0.00825 -0.02950 0.000001000.00000 139 D65 -0.03913 0.09533 0.000001000.00000 140 D66 -0.07642 0.08473 0.000001000.00000 141 D67 0.01166 0.00931 0.000001000.00000 142 D68 -0.03572 0.13413 0.000001000.00000 143 D69 0.06645 -0.04767 0.000001000.00000 144 D70 0.05819 -0.02547 0.000001000.00000 145 D71 0.05983 -0.02823 0.000001000.00000 146 D72 0.02821 -0.09585 0.000001000.00000 147 D73 0.01994 -0.07366 0.000001000.00000 148 D74 0.02159 -0.07642 0.000001000.00000 149 D75 -0.02011 0.02990 0.000001000.00000 150 D76 -0.02837 0.05210 0.000001000.00000 151 D77 -0.02673 0.04934 0.000001000.00000 152 D78 0.00422 -0.00135 0.000001000.00000 153 D79 0.00613 -0.02784 0.000001000.00000 154 D80 0.01675 -0.01716 0.000001000.00000 155 D81 0.00707 0.02471 0.000001000.00000 156 D82 0.00898 -0.00178 0.000001000.00000 157 D83 0.01960 0.00889 0.000001000.00000 158 D84 -0.00352 0.01655 0.000001000.00000 159 D85 -0.00161 -0.00994 0.000001000.00000 160 D86 0.00901 0.00074 0.000001000.00000 RFO step: Lambda0=1.825062872D-06 Lambda=-6.14934435D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08723818 RMS(Int)= 0.00887441 Iteration 2 RMS(Cart)= 0.00848319 RMS(Int)= 0.00121890 Iteration 3 RMS(Cart)= 0.00009541 RMS(Int)= 0.00121513 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00121513 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66302 0.00022 0.00000 0.00096 0.00147 2.66449 R2 2.66368 -0.00024 0.00000 0.00030 0.00116 2.66484 R3 2.06528 0.00002 0.00000 -0.00266 -0.00266 2.06262 R4 2.65795 0.00370 0.00000 -0.00304 -0.00478 2.65316 R5 2.82361 -0.00221 0.00000 -0.01664 -0.01661 2.80700 R6 4.07824 0.00106 0.00000 0.01743 0.01635 4.09459 R7 2.06455 0.00004 0.00000 -0.00046 -0.00046 2.06409 R8 2.81633 -0.00236 0.00000 -0.01056 -0.01109 2.80524 R9 4.05739 0.00206 0.00000 0.00814 0.00876 4.06615 R10 2.30836 -0.00233 0.00000 -0.00248 -0.00248 2.30588 R11 2.30777 -0.00189 0.00000 -0.00149 -0.00149 2.30628 R12 2.62644 0.00544 0.00000 0.01887 0.01957 2.64600 R13 2.08221 0.00088 0.00000 0.00320 0.00320 2.08541 R14 2.80203 0.00808 0.00000 0.03311 0.03330 2.83533 R15 2.64246 -0.00330 0.00000 -0.01330 -0.01281 2.62965 R16 2.07980 -0.00027 0.00000 -0.00073 -0.00073 2.07908 R17 2.67126 -0.01653 0.00000 -0.07606 -0.07627 2.59499 R18 2.08343 -0.00235 0.00000 -0.00752 -0.00752 2.07592 R19 2.08230 0.00040 0.00000 0.00203 0.00203 2.08433 R20 2.77118 0.02174 0.00000 0.08664 0.08667 2.85784 R21 2.12130 0.00069 0.00000 0.00110 0.00110 2.12240 R22 2.12571 0.00054 0.00000 0.00391 0.00391 2.12962 R23 2.89109 -0.00654 0.00000 -0.03500 -0.03460 2.85649 R24 2.11550 0.00275 0.00000 0.01260 0.01260 2.12811 R25 2.12409 0.00174 0.00000 0.00519 0.00519 2.12928 A1 1.87682 0.00111 0.00000 0.01002 0.00864 1.88547 A2 2.21484 0.00137 0.00000 -0.00557 -0.00624 2.20860 A3 2.10408 -0.00090 0.00000 -0.01194 -0.01155 2.09253 A4 1.50786 0.00030 0.00000 0.01810 0.01851 1.52638 A5 1.86194 -0.00077 0.00000 0.00461 0.00454 1.86648 A6 1.85294 -0.00104 0.00000 0.02911 0.02696 1.87990 A7 1.79990 0.00151 0.00000 -0.02503 -0.02332 1.77657 A8 2.19818 0.00011 0.00000 0.00032 -0.00020 2.19798 A9 1.86680 0.00059 0.00000 0.00809 0.00791 1.87471 A10 1.89125 -0.00105 0.00000 -0.02715 -0.02804 1.86321 A11 2.12019 -0.00059 0.00000 -0.00745 -0.00683 2.11336 A12 1.56640 0.00154 0.00000 0.00194 0.00221 1.56861 A13 1.68096 -0.00107 0.00000 0.02360 0.02456 1.70552 A14 1.89952 -0.00068 0.00000 -0.00202 -0.00442 1.89510 A15 2.02980 0.00066 0.00000 0.00387 0.00491 2.03470 A16 2.35333 0.00000 0.00000 -0.00273 -0.00172 2.35162 A17 1.90365 0.00013 0.00000 -0.00204 -0.00349 1.90017 A18 2.02626 0.00042 0.00000 0.00494 0.00560 2.03186 A19 2.35203 -0.00050 0.00000 -0.00201 -0.00138 2.35065 A20 1.65904 -0.00264 0.00000 0.01104 0.01231 1.67134 A21 1.72887 -0.00097 0.00000 -0.01788 -0.01752 1.71135 A22 1.65044 0.00424 0.00000 0.04104 0.03992 1.69036 A23 2.09710 0.00156 0.00000 0.00652 0.00646 2.10356 A24 2.10773 -0.00072 0.00000 -0.02081 -0.02310 2.08463 A25 2.01790 -0.00104 0.00000 0.00145 0.00306 2.02096 A26 2.05829 0.00070 0.00000 -0.00353 -0.00506 2.05323 A27 2.11124 -0.00003 0.00000 0.00115 0.00014 2.11138 A28 2.10708 -0.00077 0.00000 -0.00683 -0.00751 2.09956 A29 2.06223 0.00190 0.00000 0.00721 0.00583 2.06805 A30 2.09762 0.00033 0.00000 0.00529 0.00588 2.10350 A31 2.11387 -0.00224 0.00000 -0.01191 -0.01115 2.10272 A32 1.72404 0.00076 0.00000 0.00631 0.00710 1.73114 A33 1.71287 -0.00048 0.00000 0.00731 0.00709 1.71996 A34 1.63840 0.00062 0.00000 -0.02083 -0.02152 1.61688 A35 2.09796 -0.00184 0.00000 -0.03053 -0.03020 2.06776 A36 2.07445 0.00065 0.00000 0.03590 0.03408 2.10853 A37 2.03484 0.00085 0.00000 -0.00205 -0.00040 2.03444 A38 1.90275 0.00146 0.00000 0.02767 0.03072 1.93348 A39 1.87228 0.00202 0.00000 -0.00296 -0.00265 1.86963 A40 1.99338 -0.00217 0.00000 -0.00857 -0.01482 1.97856 A41 1.86315 -0.00056 0.00000 -0.00163 -0.00254 1.86061 A42 1.91725 0.00034 0.00000 0.00529 0.00649 1.92375 A43 1.91017 -0.00096 0.00000 -0.01963 -0.01741 1.89277 A44 1.97027 -0.00089 0.00000 0.00684 0.00065 1.97092 A45 1.91156 0.00293 0.00000 0.01456 0.01534 1.92690 A46 1.87212 0.00111 0.00000 0.02145 0.02448 1.89660 A47 1.92203 -0.00149 0.00000 -0.01799 -0.01510 1.90692 A48 1.92158 -0.00105 0.00000 -0.01463 -0.01407 1.90751 A49 1.86260 -0.00051 0.00000 -0.01015 -0.01156 1.85104 D1 -0.16863 0.00193 0.00000 0.10026 0.10046 -0.06817 D2 2.94311 0.00151 0.00000 0.07562 0.07587 3.01898 D3 0.11344 -0.00126 0.00000 -0.07283 -0.07333 0.04011 D4 -2.98268 -0.00193 0.00000 -0.08903 -0.08968 -3.07236 D5 -0.10353 -0.00013 0.00000 0.01178 0.01205 -0.09148 D6 2.57671 -0.00001 0.00000 0.01218 0.01248 2.58919 D7 -1.91149 -0.00138 0.00000 0.03145 0.03212 -1.87936 D8 -2.76870 0.00091 0.00000 0.04257 0.04256 -2.72614 D9 -0.08846 0.00103 0.00000 0.04298 0.04299 -0.04547 D10 1.70653 -0.00033 0.00000 0.06225 0.06263 1.76916 D11 1.60346 -0.00002 0.00000 0.05653 0.05548 1.65894 D12 -1.99948 0.00010 0.00000 0.05693 0.05590 -1.94358 D13 -0.20450 -0.00127 0.00000 0.07620 0.07555 -0.12895 D14 -2.71373 0.00028 0.00000 0.04332 0.04367 -2.67006 D15 0.37034 0.00117 0.00000 0.06408 0.06451 0.43485 D16 -0.01206 0.00006 0.00000 0.01659 0.01693 0.00487 D17 3.07201 0.00096 0.00000 0.03734 0.03777 3.10978 D18 1.93594 -0.00075 0.00000 0.04014 0.03866 1.97460 D19 -1.26317 0.00014 0.00000 0.06090 0.05950 -1.20367 D20 -2.86859 -0.00122 0.00000 -0.07614 -0.07609 -2.94468 D21 -0.74534 -0.00044 0.00000 -0.07036 -0.07011 -0.81545 D22 1.29438 -0.00075 0.00000 -0.06292 -0.06149 1.23289 D23 1.19010 -0.00261 0.00000 -0.08017 -0.08032 1.10978 D24 -2.96984 -0.00183 0.00000 -0.07439 -0.07434 -3.04418 D25 -0.93012 -0.00214 0.00000 -0.06695 -0.06572 -0.99583 D26 -0.76453 -0.00198 0.00000 -0.08581 -0.08535 -0.84988 D27 1.35871 -0.00120 0.00000 -0.08002 -0.07937 1.27935 D28 -2.88475 -0.00151 0.00000 -0.07258 -0.07074 -2.95550 D29 0.16206 -0.00199 0.00000 -0.09066 -0.09046 0.07160 D30 -2.94180 -0.00147 0.00000 -0.05968 -0.05964 -3.00143 D31 2.86737 -0.00167 0.00000 -0.08805 -0.08820 2.77917 D32 -0.23648 -0.00115 0.00000 -0.05706 -0.05738 -0.29386 D33 -1.78244 -0.00061 0.00000 -0.07223 -0.07154 -1.85398 D34 1.39689 -0.00009 0.00000 -0.04124 -0.04072 1.35617 D35 -0.81200 -0.00120 0.00000 -0.08170 -0.08175 -0.89375 D36 -2.94887 0.00066 0.00000 -0.05344 -0.05398 -3.00286 D37 1.28231 -0.00027 0.00000 -0.04835 -0.05037 1.23194 D38 -3.04780 -0.00170 0.00000 -0.07594 -0.07563 -3.12343 D39 1.09851 0.00016 0.00000 -0.04768 -0.04786 1.05066 D40 -0.95348 -0.00076 0.00000 -0.04259 -0.04424 -0.99773 D41 1.11202 -0.00123 0.00000 -0.07017 -0.07080 1.04122 D42 -1.02485 0.00062 0.00000 -0.04191 -0.04303 -1.06788 D43 -3.07685 -0.00030 0.00000 -0.03682 -0.03942 -3.11626 D44 -1.16383 -0.00140 0.00000 0.02422 0.02469 -1.13913 D45 1.85569 -0.00233 0.00000 -0.06146 -0.06091 1.79477 D46 -2.97098 0.00102 0.00000 0.03696 0.03622 -2.93476 D47 0.04854 0.00009 0.00000 -0.04872 -0.04939 -0.00085 D48 0.55310 0.00184 0.00000 0.07563 0.07441 0.62752 D49 -2.71057 0.00091 0.00000 -0.01004 -0.01120 -2.72176 D50 -0.87483 0.00017 0.00000 -0.15542 -0.15584 -1.03067 D51 -2.88617 -0.00097 0.00000 -0.16596 -0.16724 -3.05342 D52 1.27693 0.00019 0.00000 -0.13343 -0.13436 1.14257 D53 -2.59659 0.00079 0.00000 -0.19006 -0.18982 -2.78641 D54 1.67525 -0.00035 0.00000 -0.20059 -0.20123 1.47402 D55 -0.44484 0.00082 0.00000 -0.16807 -0.16834 -0.61318 D56 0.91102 0.00104 0.00000 -0.15440 -0.15444 0.75658 D57 -1.10032 -0.00011 0.00000 -0.16493 -0.16585 -1.26617 D58 3.06278 0.00106 0.00000 -0.13241 -0.13296 2.92982 D59 -0.01520 0.00004 0.00000 -0.00567 -0.00593 -0.02113 D60 2.98062 -0.00024 0.00000 -0.00221 -0.00252 2.97810 D61 -3.03502 0.00092 0.00000 0.07921 0.07851 -2.95651 D62 -0.03920 0.00063 0.00000 0.08266 0.08192 0.04272 D63 1.11658 0.00125 0.00000 0.03346 0.03271 1.14929 D64 2.94594 0.00058 0.00000 0.03671 0.03611 2.98205 D65 -0.61810 -0.00009 0.00000 0.04522 0.04524 -0.57286 D66 -1.87783 0.00131 0.00000 0.02845 0.02782 -1.85000 D67 -0.04846 0.00064 0.00000 0.03170 0.03122 -0.01724 D68 2.67068 -0.00003 0.00000 0.04021 0.04035 2.71103 D69 -1.10632 -0.00028 0.00000 -0.14565 -0.14676 -1.25308 D70 1.04199 -0.00067 0.00000 -0.15340 -0.15454 0.88745 D71 3.05710 0.00084 0.00000 -0.14629 -0.14643 2.91067 D72 0.67809 0.00109 0.00000 -0.14361 -0.14512 0.53296 D73 2.82640 0.00070 0.00000 -0.15136 -0.15291 2.67349 D74 -1.44168 0.00220 0.00000 -0.14426 -0.14479 -1.58647 D75 -2.87092 -0.00020 0.00000 -0.14267 -0.14349 -3.01441 D76 -0.72261 -0.00059 0.00000 -0.15042 -0.15128 -0.87388 D77 1.29250 0.00091 0.00000 -0.14332 -0.14316 1.14934 D78 -0.15590 0.00101 0.00000 0.20588 0.20396 0.04806 D79 -2.29838 -0.00106 0.00000 0.19546 0.19480 -2.10358 D80 1.93563 0.00110 0.00000 0.22753 0.22568 2.16131 D81 1.98800 0.00162 0.00000 0.24007 0.23856 2.22656 D82 -0.15448 -0.00045 0.00000 0.22965 0.22941 0.07492 D83 -2.20365 0.00171 0.00000 0.26172 0.26028 -1.94338 D84 -2.25494 0.00057 0.00000 0.22970 0.22908 -2.02586 D85 1.88576 -0.00149 0.00000 0.21928 0.21993 2.10569 D86 -0.16341 0.00066 0.00000 0.25135 0.25080 0.08739 Item Value Threshold Converged? Maximum Force 0.021744 0.000450 NO RMS Force 0.002674 0.000300 NO Maximum Displacement 0.416955 0.001800 NO RMS Displacement 0.090324 0.001200 NO Predicted change in Energy=-5.526709D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.043625 -0.156188 -0.440401 2 6 0 -0.285398 0.699496 0.873558 3 1 0 0.034826 1.392494 1.653662 4 6 0 -0.201200 -0.701394 0.913788 5 1 0 0.271532 -1.292810 1.701062 6 6 0 -1.345038 -1.237744 0.134294 7 6 0 -1.448171 1.038713 0.013726 8 8 0 -1.813278 -2.349497 -0.049261 9 8 0 -1.983994 2.078653 -0.333943 10 6 0 1.372689 1.425547 -0.317435 11 6 0 0.964941 0.817926 -1.511216 12 6 0 0.955032 -0.572831 -1.557176 13 6 0 1.366631 -1.267879 -0.446684 14 1 0 1.216896 2.506173 -0.156810 15 1 0 0.482764 1.403041 -2.308451 16 1 0 0.501953 -1.099707 -2.407990 17 1 0 1.216195 -2.360325 -0.424418 18 6 0 2.465762 0.795723 0.494779 19 1 0 2.431878 1.157952 1.557348 20 1 0 3.445147 1.150450 0.064684 21 6 0 2.446035 -0.715266 0.456960 22 1 0 2.322490 -1.111444 1.503852 23 1 0 3.445250 -1.091727 0.097170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.355854 0.000000 3 H 3.332188 1.091491 0.000000 4 C 2.350661 1.403994 2.233268 0.000000 5 H 3.352272 2.228052 2.696132 1.092268 0.000000 6 C 1.409987 2.328572 3.336264 1.484468 2.251908 7 C 1.410173 1.485402 2.239159 2.322287 3.352682 8 O 2.239788 3.533039 4.507541 2.498499 2.920043 9 O 2.238170 2.499072 2.914966 3.530417 4.538215 10 C 3.766724 2.166764 2.382476 2.918375 3.560384 11 C 3.338715 2.695277 3.348387 3.090123 3.905733 12 C 3.226875 3.010972 3.875405 2.731129 3.406121 13 C 3.586885 2.888390 3.641804 2.151716 2.410949 14 H 4.218957 2.565663 2.432156 3.666833 4.333321 15 H 3.507627 3.348168 3.987368 3.908871 4.836158 16 H 3.352850 3.824344 4.788141 3.418667 4.120035 17 H 3.935086 3.647194 4.449460 2.559659 2.559227 18 C 4.702687 2.778779 2.758368 3.087007 3.260633 19 H 5.074258 2.839250 2.410424 3.287010 3.270165 20 H 5.664718 3.843774 3.770109 4.176859 4.326555 21 C 4.612469 3.104163 3.418870 2.686398 2.570955 22 H 4.873972 3.236952 3.394931 2.623992 2.068385 23 H 5.593923 4.210581 4.497223 3.757103 3.561656 6 7 8 9 10 6 C 0.000000 7 C 2.281980 0.000000 8 O 1.220219 3.408407 0.000000 9 O 3.409692 1.220432 4.440574 0.000000 10 C 3.831868 2.866454 4.947045 3.419670 0.000000 11 C 3.502782 2.863093 4.459639 3.416376 1.400205 12 C 2.931467 3.292445 3.618548 4.143011 2.388496 13 C 2.773371 3.668167 3.382257 4.736947 2.696532 14 H 4.545895 3.047147 5.724601 3.234169 1.103551 15 H 4.035048 3.041998 4.945431 3.231104 2.180967 16 H 3.145415 3.773663 3.533535 4.536913 3.391977 17 H 2.851711 4.340999 3.052632 5.473017 3.790615 18 C 4.334412 3.950864 5.338404 4.704574 1.500392 19 H 4.693563 4.177531 5.736265 4.891278 2.169861 20 H 5.352960 4.894858 6.317724 5.522321 2.125270 21 C 3.840485 4.293918 4.590067 5.296854 2.516910 22 H 3.916938 4.589285 4.587974 5.665688 3.264281 23 H 4.792656 5.337725 5.408839 6.301894 3.286955 11 12 13 14 15 11 C 0.000000 12 C 1.391552 0.000000 13 C 2.375956 1.373208 0.000000 14 H 2.179008 3.392620 3.788129 0.000000 15 H 1.100199 2.165992 3.373605 2.526937 0.000000 16 H 2.166998 1.098527 2.150040 4.310606 2.504800 17 H 3.368314 2.132248 1.102980 4.873851 4.272052 18 C 2.505388 2.892363 2.520494 2.215824 3.487006 19 H 3.418129 3.857065 3.321980 2.496442 4.336302 20 H 2.957271 3.435229 3.229557 2.617660 3.804113 21 C 2.901384 2.510004 1.512305 3.502166 3.998644 22 H 3.828321 3.395577 2.177781 4.131258 4.923503 23 H 3.519320 3.034354 2.155798 4.239688 4.559299 16 17 18 19 20 16 H 0.000000 17 H 2.456391 0.000000 18 C 3.984378 3.516671 0.000000 19 H 4.954345 4.217055 1.123126 0.000000 20 H 4.454179 4.187241 1.126946 1.804111 0.000000 21 C 3.483560 2.235073 1.511590 2.172555 2.152441 22 H 4.314742 2.549866 2.162416 2.272661 2.906498 23 H 3.865086 2.617266 2.163321 2.867071 2.242412 21 22 23 21 C 0.000000 22 H 1.126146 0.000000 23 H 1.126767 1.799926 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 2.123891 0.054355 0.265810 2 6 0 0.265857 0.667288 -1.046467 3 1 0 -0.132263 1.275332 -1.860797 4 6 0 0.300365 -0.735146 -0.989994 5 1 0 -0.140364 -1.417137 -1.720538 6 6 0 1.505459 -1.118924 -0.212750 7 6 0 1.417252 1.161072 -0.248414 8 8 0 2.071331 -2.172374 0.030083 9 8 0 1.871264 2.263653 0.011667 10 6 0 -1.416842 1.333726 0.144855 11 6 0 -0.928163 0.846585 1.363240 12 6 0 -0.798566 -0.531951 1.502019 13 6 0 -1.177899 -1.334329 0.454166 14 1 0 -1.357915 2.409793 -0.092702 15 1 0 -0.477233 1.523791 2.103842 16 1 0 -0.280456 -0.958878 2.371535 17 1 0 -0.935518 -2.409351 0.500471 18 6 0 -2.472816 0.560162 -0.588421 19 1 0 -2.497320 0.849252 -1.673427 20 1 0 -3.467464 0.861121 -0.152409 21 6 0 -2.323401 -0.937644 -0.450009 22 1 0 -2.193553 -1.393933 -1.471353 23 1 0 -3.277289 -1.370097 -0.034453 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2594741 0.8554755 0.6508587 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6915880381 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\endo\JOH_endo_OST2_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999849 -0.015864 -0.001339 -0.006954 Ang= -1.99 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.487042635259E-01 A.U. after 15 cycles NFock= 14 Conv=0.57D-08 -V/T= 0.9990 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 -0.002291361 0.000272005 -0.000884552 2 6 0.003887464 0.004502461 0.001828763 3 1 0.001715236 0.000341601 0.001187697 4 6 0.002577179 -0.003023061 0.000512459 5 1 -0.001691180 -0.000985887 0.001023075 6 6 -0.003321437 0.001575591 0.001782411 7 6 -0.003791208 -0.000103342 -0.000904271 8 8 0.000957578 -0.000127392 -0.002749064 9 8 0.000030830 -0.000393923 -0.001245270 10 6 0.003763100 -0.002515470 -0.002438715 11 6 -0.002016702 0.011184916 0.008457060 12 6 -0.001476931 0.005617186 -0.016522409 13 6 0.019364333 -0.012358250 0.025353005 14 1 -0.000079567 -0.001421903 -0.001103898 15 1 0.000924256 0.000943340 -0.000117209 16 1 -0.001847743 -0.000326670 -0.002108084 17 1 0.001324385 -0.000544604 0.003423657 18 6 -0.004895704 0.008160523 -0.004826164 19 1 -0.001594858 0.000389130 -0.001432836 20 1 -0.000493626 0.001778038 0.000346000 21 6 -0.008713707 -0.010959036 -0.005250685 22 1 0.000260372 -0.001387790 -0.002987179 23 1 -0.002590709 -0.000617462 -0.001343790 ------------------------------------------------------------------- Cartesian Forces: Max 0.025353005 RMS 0.005658046 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020889476 RMS 0.002775731 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 --- -0.11415 -0.00246 0.00457 0.00828 0.01140 Eigenvalues --- 0.01292 0.01401 0.01680 0.01775 0.02220 Eigenvalues --- 0.02425 0.02664 0.03332 0.03427 0.03528 Eigenvalues --- 0.04356 0.04650 0.04848 0.05199 0.06139 Eigenvalues --- 0.06902 0.07289 0.07345 0.07771 0.08397 Eigenvalues --- 0.08949 0.09133 0.10051 0.10407 0.10824 Eigenvalues --- 0.11132 0.12958 0.13546 0.14789 0.15659 Eigenvalues --- 0.15883 0.20272 0.22349 0.23282 0.24963 Eigenvalues --- 0.25880 0.27398 0.29400 0.29892 0.32761 Eigenvalues --- 0.34321 0.35395 0.35535 0.35689 0.35782 Eigenvalues --- 0.35812 0.35971 0.36018 0.36846 0.37029 Eigenvalues --- 0.37905 0.40491 0.45928 0.54734 0.58038 Eigenvalues --- 0.73976 1.10355 1.211801000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R6 R9 R4 R12 D49 1 0.57746 0.55639 -0.17549 -0.14349 -0.14328 D68 D8 D6 R17 D31 1 0.13449 -0.13080 0.12881 -0.12152 0.11860 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06898 -0.01028 -0.00018 -0.11415 2 R2 0.07183 -0.00757 0.00314 -0.00246 3 R3 -0.00089 -0.00524 -0.00387 0.00457 4 R4 0.00306 -0.17549 0.00129 0.00828 5 R5 0.00323 -0.02297 -0.00091 0.01140 6 R6 -0.49105 0.57746 0.00023 0.01292 7 R7 -0.00096 -0.00462 0.00013 0.01401 8 R8 -0.00151 -0.02152 0.00117 0.01680 9 R9 -0.42921 0.55639 0.00171 0.01775 10 R10 -0.00282 -0.01544 -0.00149 0.02220 11 R11 -0.00284 -0.01544 -0.00009 0.02425 12 R12 0.00455 -0.14349 -0.00024 0.02664 13 R13 -0.00218 0.00190 -0.00058 0.03332 14 R14 0.00621 -0.02805 0.00150 0.03427 15 R15 -0.10248 0.08739 0.00122 0.03528 16 R16 -0.00267 0.00500 -0.00050 0.04356 17 R17 0.01557 -0.12152 -0.00016 0.04650 18 R18 -0.00252 0.00643 -0.00011 0.04848 19 R19 -0.00212 -0.00025 -0.00008 0.05199 20 R20 0.00575 -0.02994 0.00015 0.06139 21 R21 -0.00358 0.00315 -0.00055 0.06902 22 R22 -0.00415 0.00623 -0.00066 0.07289 23 R23 -0.09668 -0.00485 0.00013 0.07345 24 R24 -0.00385 0.00332 0.00087 0.07771 25 R25 -0.00413 0.00604 0.00036 0.08397 26 A1 0.05846 -0.03838 0.00303 0.08949 27 A2 0.06467 0.02949 0.00071 0.09133 28 A3 -0.15284 0.01227 -0.00027 0.10051 29 A4 0.03486 -0.07218 0.00116 0.10407 30 A5 0.03396 0.02244 -0.00226 0.10824 31 A6 0.00848 -0.00366 0.00091 0.11132 32 A7 0.04967 -0.04942 0.00279 0.12958 33 A8 0.06815 0.03311 0.00022 0.13546 34 A9 0.04142 0.02000 0.00261 0.14789 35 A10 0.06842 -0.03309 -0.00043 0.15659 36 A11 -0.16196 0.00392 -0.00008 0.15883 37 A12 0.00176 -0.05993 0.00377 0.20272 38 A13 0.02647 -0.02760 -0.00287 0.22349 39 A14 -0.07680 -0.00033 0.01107 0.23282 40 A15 0.07403 -0.00855 -0.00021 0.24963 41 A16 0.00931 0.01051 -0.00018 0.25880 42 A17 -0.07156 -0.00250 -0.00420 0.27398 43 A18 0.07034 -0.01075 0.00106 0.29400 44 A19 0.00477 0.01358 0.01119 0.29892 45 A20 0.01412 -0.03533 -0.02071 0.32761 46 A21 0.01993 -0.02648 0.00407 0.34321 47 A22 0.00916 -0.05354 -0.00010 0.35395 48 A23 0.02166 0.01182 -0.00234 0.35535 49 A24 -0.06737 0.03641 0.00187 0.35689 50 A25 0.02773 -0.00133 0.00095 0.35782 51 A26 0.02140 0.01643 0.00167 0.35812 52 A27 -0.00397 0.00650 -0.00372 0.35971 53 A28 -0.01735 -0.02881 -0.00228 0.36018 54 A29 0.02920 0.00917 0.00035 0.36846 55 A30 -0.02212 -0.02692 0.00135 0.37029 56 A31 -0.00744 0.01304 0.00662 0.37905 57 A32 -0.01790 -0.02817 0.01108 0.40491 58 A33 0.07479 -0.05183 0.01358 0.45928 59 A34 -0.01015 -0.03537 0.00620 0.54734 60 A35 0.02252 0.01984 -0.00092 0.58038 61 A36 -0.07554 0.02903 0.00139 0.73976 62 A37 0.03442 -0.00280 -0.00013 1.10355 63 A38 -0.00139 0.01273 0.00060 1.21180 64 A39 -0.00100 -0.01075 0.000001000.00000 65 A40 0.02179 0.01053 0.000001000.00000 66 A41 0.00131 -0.00177 0.000001000.00000 67 A42 -0.01863 0.00191 0.000001000.00000 68 A43 -0.00269 -0.01452 0.000001000.00000 69 A44 0.02255 0.00839 0.000001000.00000 70 A45 -0.00294 0.01230 0.000001000.00000 71 A46 -0.00090 -0.00870 0.000001000.00000 72 A47 -0.01612 0.00466 0.000001000.00000 73 A48 -0.00567 -0.01516 0.000001000.00000 74 A49 0.00189 -0.00259 0.000001000.00000 75 D1 -0.23041 0.02279 0.000001000.00000 76 D2 -0.12985 0.04830 0.000001000.00000 77 D3 0.23378 -0.02390 0.000001000.00000 78 D4 0.13157 -0.03372 0.000001000.00000 79 D5 0.00499 0.00214 0.000001000.00000 80 D6 -0.15747 0.12881 0.000001000.00000 81 D7 -0.08457 0.09256 0.000001000.00000 82 D8 0.16278 -0.13080 0.000001000.00000 83 D9 0.00032 -0.00413 0.000001000.00000 84 D10 0.07322 -0.04038 0.000001000.00000 85 D11 0.08782 -0.08305 0.000001000.00000 86 D12 -0.07464 0.04362 0.000001000.00000 87 D13 -0.00174 0.00737 0.000001000.00000 88 D14 -0.06985 -0.11120 0.000001000.00000 89 D15 0.06003 -0.09951 0.000001000.00000 90 D16 -0.14458 0.01686 0.000001000.00000 91 D17 -0.01469 0.02855 0.000001000.00000 92 D18 -0.10237 0.00010 0.000001000.00000 93 D19 0.02752 0.01179 0.000001000.00000 94 D20 0.03827 0.01931 0.000001000.00000 95 D21 0.06798 0.01788 0.000001000.00000 96 D22 0.10276 -0.00087 0.000001000.00000 97 D23 -0.04521 0.01520 0.000001000.00000 98 D24 -0.01550 0.01377 0.000001000.00000 99 D25 0.01928 -0.00498 0.000001000.00000 100 D26 -0.10727 0.01291 0.000001000.00000 101 D27 -0.07757 0.01148 0.000001000.00000 102 D28 -0.04278 -0.00727 0.000001000.00000 103 D29 0.13893 -0.00965 0.000001000.00000 104 D30 0.01031 -0.04079 0.000001000.00000 105 D31 0.05545 0.11860 0.000001000.00000 106 D32 -0.07317 0.08746 0.000001000.00000 107 D33 0.04406 0.03149 0.000001000.00000 108 D34 -0.08456 0.00035 0.000001000.00000 109 D35 0.03992 -0.00069 0.000001000.00000 110 D36 0.00036 0.00056 0.000001000.00000 111 D37 -0.04247 0.01697 0.000001000.00000 112 D38 -0.04939 -0.00576 0.000001000.00000 113 D39 -0.08895 -0.00450 0.000001000.00000 114 D40 -0.13178 0.01190 0.000001000.00000 115 D41 0.11216 0.00192 0.000001000.00000 116 D42 0.07260 0.00317 0.000001000.00000 117 D43 0.02977 0.01958 0.000001000.00000 118 D44 0.02881 -0.03242 0.000001000.00000 119 D45 0.02731 -0.06752 0.000001000.00000 120 D46 -0.00884 0.01833 0.000001000.00000 121 D47 -0.01034 -0.01677 0.000001000.00000 122 D48 0.03345 -0.10819 0.000001000.00000 123 D49 0.03195 -0.14328 0.000001000.00000 124 D50 -0.01199 0.01328 0.000001000.00000 125 D51 -0.01224 0.01482 0.000001000.00000 126 D52 -0.02129 0.03378 0.000001000.00000 127 D53 -0.01864 0.07829 0.000001000.00000 128 D54 -0.01889 0.07983 0.000001000.00000 129 D55 -0.02794 0.09879 0.000001000.00000 130 D56 0.02175 -0.04497 0.000001000.00000 131 D57 0.02149 -0.04342 0.000001000.00000 132 D58 0.01245 -0.02446 0.000001000.00000 133 D59 0.00069 0.00933 0.000001000.00000 134 D60 -0.00266 -0.02688 0.000001000.00000 135 D61 0.00055 0.03984 0.000001000.00000 136 D62 -0.00279 0.00363 0.000001000.00000 137 D63 -0.07962 0.04248 0.000001000.00000 138 D64 0.00484 -0.02950 0.000001000.00000 139 D65 -0.03706 0.09493 0.000001000.00000 140 D66 -0.07504 0.08205 0.000001000.00000 141 D67 0.00943 0.01007 0.000001000.00000 142 D68 -0.03247 0.13449 0.000001000.00000 143 D69 0.07421 -0.04633 0.000001000.00000 144 D70 0.06716 -0.02519 0.000001000.00000 145 D71 0.06728 -0.02649 0.000001000.00000 146 D72 0.03341 -0.09629 0.000001000.00000 147 D73 0.02637 -0.07515 0.000001000.00000 148 D74 0.02648 -0.07645 0.000001000.00000 149 D75 -0.00977 0.03082 0.000001000.00000 150 D76 -0.01682 0.05196 0.000001000.00000 151 D77 -0.01670 0.05066 0.000001000.00000 152 D78 -0.00393 -0.00211 0.000001000.00000 153 D79 -0.00397 -0.02723 0.000001000.00000 154 D80 0.00589 -0.01830 0.000001000.00000 155 D81 -0.00402 0.02410 0.000001000.00000 156 D82 -0.00405 -0.00102 0.000001000.00000 157 D83 0.00580 0.00791 0.000001000.00000 158 D84 -0.01433 0.01467 0.000001000.00000 159 D85 -0.01437 -0.01045 0.000001000.00000 160 D86 -0.00451 -0.00152 0.000001000.00000 RFO step: Lambda0=2.915956441D-07 Lambda=-7.41773784D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11545319 RMS(Int)= 0.00555134 Iteration 2 RMS(Cart)= 0.00739997 RMS(Int)= 0.00175462 Iteration 3 RMS(Cart)= 0.00002428 RMS(Int)= 0.00175452 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00175452 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66449 0.00144 0.00000 -0.00161 -0.00112 2.66337 R2 2.66484 0.00050 0.00000 -0.00256 -0.00170 2.66314 R3 2.06262 0.00157 0.00000 0.00750 0.00750 2.07012 R4 2.65316 0.00470 0.00000 0.02914 0.02671 2.67988 R5 2.80700 0.00467 0.00000 0.01724 0.01729 2.82429 R6 4.09459 0.00008 0.00000 -0.00866 -0.00840 4.08619 R7 2.06409 0.00054 0.00000 0.00339 0.00339 2.06747 R8 2.80524 0.00325 0.00000 0.01389 0.01336 2.81860 R9 4.06615 0.00231 0.00000 0.05384 0.05267 4.11882 R10 2.30588 0.00016 0.00000 -0.00066 -0.00066 2.30522 R11 2.30628 0.00001 0.00000 -0.00022 -0.00022 2.30606 R12 2.64600 -0.00768 0.00000 -0.04195 -0.04168 2.60432 R13 2.08541 -0.00154 0.00000 -0.00600 -0.00600 2.07941 R14 2.83533 -0.00664 0.00000 -0.04155 -0.04134 2.79399 R15 2.62965 0.00686 0.00000 0.02931 0.03053 2.66018 R16 2.07908 0.00018 0.00000 0.00150 0.00150 2.08058 R17 2.59499 0.02089 0.00000 0.07496 0.07597 2.67095 R18 2.07592 0.00255 0.00000 0.00823 0.00823 2.08415 R19 2.08433 0.00043 0.00000 0.00060 0.00060 2.08493 R20 2.85784 -0.01562 0.00000 -0.08512 -0.08481 2.77303 R21 2.12240 -0.00118 0.00000 -0.00596 -0.00596 2.11644 R22 2.12962 0.00000 0.00000 0.00229 0.00229 2.13191 R23 2.85649 0.01117 0.00000 0.06446 0.06444 2.92093 R24 2.12811 -0.00232 0.00000 -0.00707 -0.00707 2.12104 R25 2.12928 -0.00166 0.00000 -0.00536 -0.00536 2.12392 A1 1.88547 0.00024 0.00000 0.00006 -0.00033 1.88514 A2 2.20860 -0.00106 0.00000 -0.00624 -0.00619 2.20241 A3 2.09253 0.00122 0.00000 0.01302 0.01296 2.10549 A4 1.52638 0.00008 0.00000 0.02224 0.02537 1.55175 A5 1.86648 -0.00042 0.00000 -0.00315 -0.00271 1.86377 A6 1.87990 0.00145 0.00000 0.02677 0.01986 1.89976 A7 1.77657 -0.00099 0.00000 -0.06168 -0.05878 1.71780 A8 2.19798 0.00048 0.00000 0.01480 0.01599 2.21397 A9 1.87471 -0.00147 0.00000 -0.01033 -0.01118 1.86353 A10 1.86321 0.00011 0.00000 -0.00261 -0.01024 1.85298 A11 2.11336 0.00084 0.00000 -0.01705 -0.01726 2.09609 A12 1.56861 -0.00120 0.00000 -0.02305 -0.02027 1.54835 A13 1.70552 0.00177 0.00000 0.05769 0.06221 1.76773 A14 1.89510 0.00134 0.00000 0.01420 0.01217 1.90726 A15 2.03470 -0.00165 0.00000 -0.01075 -0.01046 2.02424 A16 2.35162 0.00037 0.00000 -0.00021 0.00005 2.35167 A17 1.90017 0.00032 0.00000 0.00632 0.00449 1.90466 A18 2.03186 -0.00113 0.00000 -0.00707 -0.00787 2.02399 A19 2.35065 0.00083 0.00000 0.00332 0.00265 2.35330 A20 1.67134 0.00208 0.00000 0.02407 0.02256 1.69390 A21 1.71135 0.00016 0.00000 -0.01568 -0.01382 1.69753 A22 1.69036 -0.00224 0.00000 -0.00144 -0.00243 1.68793 A23 2.10356 -0.00182 0.00000 -0.00534 -0.00467 2.09890 A24 2.08463 0.00045 0.00000 -0.01410 -0.01492 2.06971 A25 2.02096 0.00134 0.00000 0.01622 0.01673 2.03768 A26 2.05323 0.00125 0.00000 0.00815 0.00558 2.05881 A27 2.11138 -0.00146 0.00000 -0.00631 -0.00554 2.10584 A28 2.09956 0.00042 0.00000 0.00788 0.00833 2.10790 A29 2.06805 -0.00235 0.00000 0.00032 -0.00199 2.06606 A30 2.10350 0.00005 0.00000 -0.01065 -0.01053 2.09297 A31 2.10272 0.00216 0.00000 0.00115 0.00091 2.10363 A32 1.73114 -0.00206 0.00000 -0.03709 -0.03777 1.69336 A33 1.71996 0.00060 0.00000 0.00059 0.00345 1.72341 A34 1.61688 0.00088 0.00000 0.01199 0.00947 1.62635 A35 2.06776 0.00255 0.00000 0.03390 0.03425 2.10201 A36 2.10853 -0.00249 0.00000 -0.01103 -0.01191 2.09663 A37 2.03444 0.00015 0.00000 -0.01337 -0.01288 2.02155 A38 1.93348 -0.00159 0.00000 -0.01206 -0.01172 1.92176 A39 1.86963 -0.00208 0.00000 -0.01673 -0.01453 1.85510 A40 1.97856 0.00293 0.00000 0.00758 0.00329 1.98185 A41 1.86061 0.00046 0.00000 -0.00358 -0.00451 1.85609 A42 1.92375 -0.00085 0.00000 0.00717 0.00857 1.93232 A43 1.89277 0.00103 0.00000 0.01695 0.01815 1.91092 A44 1.97092 0.00016 0.00000 0.00668 0.00361 1.97452 A45 1.92690 -0.00154 0.00000 -0.01342 -0.01159 1.91531 A46 1.89660 -0.00122 0.00000 -0.02330 -0.02354 1.87306 A47 1.90692 0.00143 0.00000 0.02694 0.02586 1.93278 A48 1.90751 0.00108 0.00000 0.00644 0.00936 1.91688 A49 1.85104 0.00009 0.00000 -0.00420 -0.00510 1.84594 D1 -0.06817 -0.00017 0.00000 0.07608 0.07829 0.01012 D2 3.01898 0.00066 0.00000 0.12587 0.12849 -3.13571 D3 0.04011 0.00033 0.00000 -0.03177 -0.03308 0.00703 D4 -3.07236 0.00000 0.00000 -0.10583 -0.10757 3.10326 D5 -0.09148 0.00049 0.00000 0.11812 0.11817 0.02669 D6 2.58919 0.00031 0.00000 0.08432 0.08503 2.67422 D7 -1.87936 0.00176 0.00000 0.14374 0.14605 -1.73332 D8 -2.72614 0.00060 0.00000 0.10664 0.10581 -2.62033 D9 -0.04547 0.00042 0.00000 0.07284 0.07267 0.02720 D10 1.76916 0.00187 0.00000 0.13226 0.13369 1.90285 D11 1.65894 0.00129 0.00000 0.16648 0.16529 1.82423 D12 -1.94358 0.00111 0.00000 0.13268 0.13216 -1.81142 D13 -0.12895 0.00256 0.00000 0.19211 0.19317 0.06422 D14 -2.67006 0.00041 0.00000 -0.03181 -0.03222 -2.70229 D15 0.43485 0.00078 0.00000 0.06124 0.06199 0.49684 D16 0.00487 -0.00044 0.00000 -0.02750 -0.02699 -0.02212 D17 3.10978 -0.00008 0.00000 0.06556 0.06723 -3.10618 D18 1.97460 0.00060 0.00000 -0.02488 -0.02986 1.94474 D19 -1.20367 0.00096 0.00000 0.06818 0.06435 -1.13932 D20 -2.94468 0.00095 0.00000 -0.13972 -0.13987 -3.08455 D21 -0.81545 -0.00042 0.00000 -0.14295 -0.14252 -0.95798 D22 1.23289 0.00050 0.00000 -0.12981 -0.12866 1.10423 D23 1.10978 0.00177 0.00000 -0.14638 -0.14753 0.96225 D24 -3.04418 0.00040 0.00000 -0.14961 -0.15018 3.08883 D25 -0.99583 0.00132 0.00000 -0.13647 -0.13631 -1.13214 D26 -0.84988 0.00214 0.00000 -0.12587 -0.12589 -0.97577 D27 1.27935 0.00077 0.00000 -0.12910 -0.12854 1.15080 D28 -2.95550 0.00169 0.00000 -0.11596 -0.11468 -3.07017 D29 0.07160 -0.00018 0.00000 -0.09428 -0.09563 -0.02403 D30 -3.00143 -0.00115 0.00000 -0.15666 -0.15882 3.12293 D31 2.77917 -0.00043 0.00000 -0.11609 -0.11564 2.66354 D32 -0.29386 -0.00139 0.00000 -0.17847 -0.17883 -0.47269 D33 -1.85398 -0.00060 0.00000 -0.11096 -0.10556 -1.95955 D34 1.35617 -0.00156 0.00000 -0.17335 -0.16876 1.18741 D35 -0.89375 0.00089 0.00000 -0.14785 -0.14595 -1.03970 D36 -3.00286 -0.00139 0.00000 -0.17349 -0.17257 3.10776 D37 1.23194 -0.00179 0.00000 -0.16226 -0.16176 1.07019 D38 -3.12343 0.00080 0.00000 -0.15434 -0.15337 3.00639 D39 1.05066 -0.00148 0.00000 -0.17999 -0.18000 0.87066 D40 -0.99773 -0.00188 0.00000 -0.16875 -0.16918 -1.16691 D41 1.04122 0.00000 0.00000 -0.13808 -0.13734 0.90389 D42 -1.06788 -0.00229 0.00000 -0.16372 -0.16396 -1.23184 D43 -3.11626 -0.00269 0.00000 -0.15249 -0.15314 3.01378 D44 -1.13913 -0.00011 0.00000 -0.04553 -0.04284 -1.18198 D45 1.79477 0.00106 0.00000 0.00790 0.00976 1.80454 D46 -2.93476 -0.00117 0.00000 -0.04079 -0.03944 -2.97420 D47 -0.00085 -0.00001 0.00000 0.01265 0.01317 0.01231 D48 0.62752 -0.00140 0.00000 -0.03591 -0.03579 0.59173 D49 -2.72176 -0.00023 0.00000 0.01753 0.01682 -2.70494 D50 -1.03067 -0.00007 0.00000 -0.09039 -0.09117 -1.12184 D51 -3.05342 0.00141 0.00000 -0.07021 -0.07181 -3.12523 D52 1.14257 -0.00023 0.00000 -0.08460 -0.08654 1.05603 D53 -2.78641 -0.00127 0.00000 -0.11450 -0.11260 -2.89901 D54 1.47402 0.00021 0.00000 -0.09432 -0.09324 1.38078 D55 -0.61318 -0.00142 0.00000 -0.10871 -0.10797 -0.72115 D56 0.75658 -0.00075 0.00000 -0.10520 -0.10439 0.65219 D57 -1.26617 0.00073 0.00000 -0.08503 -0.08504 -1.35121 D58 2.92982 -0.00090 0.00000 -0.09941 -0.09976 2.83006 D59 -0.02113 0.00090 0.00000 0.09435 0.09486 0.07373 D60 2.97810 -0.00007 0.00000 0.02162 0.02217 3.00027 D61 -2.95651 -0.00002 0.00000 0.04306 0.04392 -2.91259 D62 0.04272 -0.00099 0.00000 -0.02967 -0.02877 0.01395 D63 1.14929 -0.00141 0.00000 -0.03621 -0.03778 1.11151 D64 2.98205 -0.00116 0.00000 -0.04734 -0.04704 2.93502 D65 -0.57286 -0.00053 0.00000 -0.02441 -0.02301 -0.59588 D66 -1.85000 -0.00027 0.00000 0.03748 0.03634 -1.81367 D67 -0.01724 -0.00001 0.00000 0.02635 0.02708 0.00984 D68 2.71103 0.00062 0.00000 0.04928 0.05110 2.76213 D69 -1.25308 0.00138 0.00000 -0.07847 -0.07420 -1.32728 D70 0.88745 0.00221 0.00000 -0.04866 -0.04662 0.84083 D71 2.91067 0.00075 0.00000 -0.07465 -0.07193 2.83874 D72 0.53296 -0.00095 0.00000 -0.11667 -0.11471 0.41825 D73 2.67349 -0.00012 0.00000 -0.08686 -0.08713 2.58636 D74 -1.58647 -0.00158 0.00000 -0.11285 -0.11245 -1.69892 D75 -3.01441 0.00023 0.00000 -0.08344 -0.08101 -3.09542 D76 -0.87388 0.00106 0.00000 -0.05363 -0.05342 -0.92731 D77 1.14934 -0.00040 0.00000 -0.07962 -0.07874 1.07060 D78 0.04806 -0.00045 0.00000 0.15688 0.15861 0.20667 D79 -2.10358 0.00037 0.00000 0.14973 0.15170 -1.95187 D80 2.16131 -0.00113 0.00000 0.13620 0.13762 2.29893 D81 2.22656 -0.00103 0.00000 0.15222 0.15228 2.37884 D82 0.07492 -0.00020 0.00000 0.14507 0.14538 0.22030 D83 -1.94338 -0.00171 0.00000 0.13154 0.13129 -1.81208 D84 -2.02586 -0.00035 0.00000 0.16167 0.16243 -1.86343 D85 2.10569 0.00047 0.00000 0.15452 0.15553 2.26121 D86 0.08739 -0.00103 0.00000 0.14099 0.14144 0.22883 Item Value Threshold Converged? Maximum Force 0.020889 0.000450 NO RMS Force 0.002776 0.000300 NO Maximum Displacement 0.604732 0.001800 NO RMS Displacement 0.115347 0.001200 NO Predicted change in Energy=-7.590677D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.082343 -0.022978 -0.393877 2 6 0 -0.245417 0.647755 0.938777 3 1 0 0.152481 1.265764 1.751040 4 6 0 -0.234810 -0.769215 0.882408 5 1 0 0.147955 -1.453393 1.645532 6 6 0 -1.385110 -1.174431 0.023752 7 6 0 -1.426929 1.102485 0.144462 8 8 0 -1.829664 -2.240259 -0.369271 9 8 0 -1.890246 2.188621 -0.163462 10 6 0 1.314832 1.409839 -0.349818 11 6 0 0.913038 0.766761 -1.500604 12 6 0 1.024469 -0.635787 -1.546176 13 6 0 1.454393 -1.313642 -0.382819 14 1 0 1.101005 2.480039 -0.209183 15 1 0 0.385398 1.316062 -2.295619 16 1 0 0.591351 -1.194804 -2.392497 17 1 0 1.369888 -2.411430 -0.312197 18 6 0 2.454146 0.853292 0.410591 19 1 0 2.501681 1.318282 1.428364 20 1 0 3.387218 1.181179 -0.132183 21 6 0 2.433011 -0.688757 0.514491 22 1 0 2.239590 -1.013315 1.571393 23 1 0 3.443378 -1.102712 0.247996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.366463 0.000000 3 H 3.354991 1.095458 0.000000 4 C 2.366252 1.418131 2.246253 0.000000 5 H 3.343577 2.251460 2.721207 1.094060 0.000000 6 C 1.409394 2.335923 3.361884 1.491537 2.249062 7 C 1.409271 1.494552 2.258825 2.338584 3.356485 8 O 2.231767 3.544214 4.551573 2.504842 2.930797 9 O 2.231852 2.508916 2.947832 3.547267 4.548735 10 C 3.687235 2.162319 2.405290 2.944154 3.679827 11 C 3.289505 2.703102 3.376483 3.058680 3.925890 12 C 3.369809 3.071658 3.904855 2.738906 3.409363 13 C 3.764895 2.912567 3.591888 2.179588 2.416716 14 H 4.053753 2.547141 2.493318 3.678807 4.451984 15 H 3.391076 3.362422 4.053669 3.851350 4.822752 16 H 3.537838 3.897767 4.838997 3.404213 4.070522 17 H 4.198723 3.678690 4.388710 2.588244 2.498731 18 C 4.689856 2.758417 2.695291 3.175787 3.487749 19 H 5.112027 2.869817 2.371839 3.484837 3.642715 20 H 5.606654 3.824595 3.743955 4.237040 4.538068 21 C 4.653688 3.023286 3.248079 2.694272 2.661841 22 H 4.849965 3.055261 3.095561 2.580105 2.138715 23 H 5.666694 4.141078 4.324214 3.747368 3.596651 6 7 8 9 10 6 C 0.000000 7 C 2.280497 0.000000 8 O 1.219870 3.405885 0.000000 9 O 3.405926 1.220315 4.434073 0.000000 10 C 3.756021 2.802861 4.817826 3.303597 0.000000 11 C 3.372444 2.879999 4.224275 3.415850 1.378149 12 C 2.925899 3.448072 3.479298 4.287743 2.387502 13 C 2.871839 3.797066 3.412306 4.847738 2.727254 14 H 4.426080 2.900546 5.558387 3.005761 1.100376 15 H 3.836240 3.046988 4.611371 3.238210 2.158422 16 H 3.121710 3.973305 3.323813 4.751261 3.388233 17 H 3.038592 4.514235 3.204636 5.640129 3.821850 18 C 4.359036 3.898161 5.341280 4.581089 1.478514 19 H 4.826355 4.138714 5.886872 4.751886 2.139842 20 H 5.324315 4.822731 6.243261 5.372852 2.096290 21 C 3.880045 4.271370 4.621536 5.237315 2.530110 22 H 3.944567 4.467226 4.672302 5.506147 3.227678 23 H 4.834225 5.347290 5.429550 6.280901 3.346790 11 12 13 14 15 11 C 0.000000 12 C 1.407706 0.000000 13 C 2.422929 1.413407 0.000000 14 H 2.153699 3.391427 3.814059 0.000000 15 H 1.100993 2.186274 3.422996 2.494023 0.000000 16 H 2.178691 1.102883 2.190381 4.304773 2.521161 17 H 3.423729 2.189731 1.103298 4.899936 4.335595 18 C 2.456658 2.844340 2.514877 2.204861 3.437652 19 H 3.377397 3.853366 3.362175 2.448088 4.283306 20 H 2.857601 3.298988 3.165874 2.630539 3.702644 21 C 2.913668 2.496626 1.467426 3.512721 4.013570 22 H 3.790195 3.367236 2.127363 4.082933 4.880349 23 H 3.599327 3.047654 2.097256 4.304861 4.655287 16 17 18 19 20 16 H 0.000000 17 H 2.532577 0.000000 18 C 3.939798 3.515174 0.000000 19 H 4.956202 4.268636 1.119971 0.000000 20 H 4.309429 4.124179 1.128156 1.799522 0.000000 21 C 3.478272 2.186605 1.545690 2.206373 2.196670 22 H 4.296749 2.501803 2.208555 2.350636 3.005831 23 H 3.887768 2.515138 2.197947 2.853292 2.315998 21 22 23 21 C 0.000000 22 H 1.122404 0.000000 23 H 1.123931 1.791222 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 2.161113 0.035656 0.207222 2 6 0 0.261011 0.680139 -1.047531 3 1 0 -0.183498 1.307822 -1.827566 4 6 0 0.301697 -0.737356 -1.035427 5 1 0 -0.080652 -1.411369 -1.807751 6 6 0 1.491798 -1.126883 -0.225111 7 6 0 1.450223 1.152681 -0.275413 8 8 0 1.985422 -2.187497 0.120598 9 8 0 1.884724 2.244906 0.052340 10 6 0 -1.283767 1.346283 0.310973 11 6 0 -0.823882 0.683429 1.428302 12 6 0 -0.884752 -0.722952 1.433122 13 6 0 -1.326971 -1.380199 0.262571 14 1 0 -1.111981 2.427242 0.197639 15 1 0 -0.291105 1.226946 2.223867 16 1 0 -0.406056 -1.291478 2.247971 17 1 0 -1.206411 -2.471598 0.154960 18 6 0 -2.426206 0.772523 -0.431748 19 1 0 -2.521832 1.266168 -1.432501 20 1 0 -3.352699 1.050088 0.149032 21 6 0 -2.354465 -0.763912 -0.584651 22 1 0 -2.183037 -1.049106 -1.656596 23 1 0 -3.340903 -1.221762 -0.300863 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2539734 0.8604707 0.6519450 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.5156004685 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\endo\JOH_endo_OST2_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999342 -0.031978 0.000004 0.017091 Ang= -4.16 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.482284608757E-01 A.U. after 16 cycles NFock= 15 Conv=0.33D-08 -V/T= 0.9990 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 0.001481797 0.000125023 0.002066316 2 6 -0.005830717 -0.009740797 0.001746549 3 1 -0.000223674 -0.001737229 -0.001823807 4 6 -0.002363480 0.011317768 -0.003044595 5 1 0.000068414 0.001416872 -0.001143162 6 6 0.001479646 0.002249227 0.001847716 7 6 0.006443185 -0.002880122 -0.003086027 8 8 -0.000439059 -0.001624323 -0.000082249 9 8 -0.001245887 0.000944074 0.002367870 10 6 -0.000632695 0.007940588 0.007384926 11 6 -0.003148214 -0.019099895 -0.013598903 12 6 -0.001027615 -0.004011325 0.016297431 13 6 -0.017679221 0.007011557 -0.028952994 14 1 -0.000602310 0.002043866 0.000663157 15 1 -0.000174482 -0.001704290 -0.000853954 16 1 0.001953279 0.000701426 0.001836355 17 1 -0.001935931 0.000925921 -0.001888450 18 6 0.008198431 -0.013640120 0.007794189 19 1 0.000003069 -0.002596304 0.001841322 20 1 0.000622516 -0.002684861 0.001448386 21 6 0.010957650 0.019404026 0.007821966 22 1 0.001275062 0.002751850 0.001565544 23 1 0.002820234 0.002887068 -0.000207586 ------------------------------------------------------------------- Cartesian Forces: Max 0.028952994 RMS 0.007098099 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020867896 RMS 0.003704824 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 19 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 --- -0.11393 -0.00849 0.00151 0.00517 0.01137 Eigenvalues --- 0.01271 0.01513 0.01679 0.01787 0.02249 Eigenvalues --- 0.02418 0.02661 0.03278 0.03434 0.03475 Eigenvalues --- 0.04342 0.04622 0.04814 0.05184 0.06097 Eigenvalues --- 0.06870 0.07282 0.07350 0.07863 0.08455 Eigenvalues --- 0.08984 0.09303 0.10116 0.10216 0.10895 Eigenvalues --- 0.11140 0.12892 0.13505 0.14824 0.15645 Eigenvalues --- 0.15838 0.20260 0.22382 0.24349 0.24987 Eigenvalues --- 0.25799 0.27443 0.29397 0.30446 0.34089 Eigenvalues --- 0.34867 0.35433 0.35554 0.35710 0.35782 Eigenvalues --- 0.35839 0.35994 0.36096 0.36851 0.37037 Eigenvalues --- 0.38064 0.41203 0.46030 0.54759 0.58044 Eigenvalues --- 0.74090 1.10356 1.211681000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R6 R9 R4 R12 D49 1 0.57683 0.55730 -0.17861 -0.14525 -0.14107 D68 D8 D6 R17 D31 1 0.13834 -0.13288 0.12713 -0.11854 0.11448 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07259 -0.01026 0.00106 -0.11393 2 R2 0.07177 -0.00726 -0.00255 -0.00849 3 R3 -0.00082 -0.00538 -0.00079 0.00151 4 R4 -0.00141 -0.17861 -0.00141 0.00517 5 R5 -0.00096 -0.02220 -0.00020 0.01137 6 R6 -0.48398 0.57683 0.00001 0.01271 7 R7 -0.00073 -0.00499 -0.00028 0.01513 8 R8 0.00031 -0.02303 -0.00025 0.01679 9 R9 -0.41924 0.55730 0.00012 0.01787 10 R10 -0.00182 -0.01526 0.00148 0.02249 11 R11 -0.00185 -0.01531 0.00003 0.02418 12 R12 0.00534 -0.14525 0.00029 0.02661 13 R13 -0.00123 0.00193 -0.00158 0.03278 14 R14 0.00208 -0.02474 -0.00015 0.03434 15 R15 -0.10381 0.08720 -0.00014 0.03475 16 R16 -0.00179 0.00498 -0.00059 0.04342 17 R17 0.00534 -0.11854 -0.00001 0.04622 18 R18 -0.00190 0.00653 0.00000 0.04814 19 R19 -0.00141 -0.00018 0.00056 0.05184 20 R20 0.01185 -0.03176 -0.00073 0.06097 21 R21 -0.00214 0.00287 0.00057 0.06870 22 R22 -0.00278 0.00616 -0.00082 0.07282 23 R23 -0.10190 -0.00873 0.00084 0.07350 24 R24 -0.00229 0.00308 -0.00057 0.07863 25 R25 -0.00253 0.00597 0.00000 0.08455 26 A1 0.06617 -0.03883 0.00243 0.08984 27 A2 0.06449 0.03293 -0.00144 0.09303 28 A3 -0.15708 0.00968 -0.00142 0.10116 29 A4 0.02966 -0.07598 -0.00091 0.10216 30 A5 0.04220 0.02016 0.00172 0.10895 31 A6 0.00871 -0.00485 0.00140 0.11140 32 A7 0.04315 -0.04283 0.00078 0.12892 33 A8 0.07314 0.03166 -0.00009 0.13505 34 A9 0.04001 0.02311 0.00284 0.14824 35 A10 0.06742 -0.03161 0.00027 0.15645 36 A11 -0.16385 0.00660 0.00145 0.15838 37 A12 -0.00385 -0.05558 -0.00276 0.20260 38 A13 0.02750 -0.03587 0.00042 0.22382 39 A14 -0.07253 -0.00262 -0.01374 0.24349 40 A15 0.06885 -0.00794 0.00153 0.24987 41 A16 0.00420 0.01068 0.00050 0.25799 42 A17 -0.07535 -0.00174 0.00337 0.27443 43 A18 0.06798 -0.01102 -0.00103 0.29397 44 A19 0.00186 0.01226 -0.01160 0.30446 45 A20 0.01223 -0.04047 0.01199 0.34089 46 A21 0.01792 -0.02673 0.02052 0.34867 47 A22 0.00406 -0.04792 -0.00716 0.35433 48 A23 0.02127 0.01475 -0.00427 0.35554 49 A24 -0.06563 0.03712 -0.00483 0.35710 50 A25 0.03005 -0.00429 -0.00069 0.35782 51 A26 0.02552 0.01213 -0.00513 0.35839 52 A27 -0.00502 0.00982 -0.00272 0.35994 53 A28 -0.02118 -0.02654 0.01014 0.36096 54 A29 0.02762 0.01230 -0.00185 0.36851 55 A30 -0.02133 -0.02956 -0.00276 0.37037 56 A31 -0.00672 0.01014 -0.00938 0.38064 57 A32 -0.02098 -0.02426 -0.02545 0.41203 58 A33 0.07209 -0.05117 -0.01437 0.46030 59 A34 -0.01342 -0.04038 -0.00407 0.54759 60 A35 0.02610 0.01689 -0.00042 0.58044 61 A36 -0.07502 0.02770 -0.00632 0.74090 62 A37 0.03421 -0.00122 -0.00063 1.10356 63 A38 -0.00069 0.01106 -0.00021 1.21168 64 A39 0.00102 -0.01237 0.000001000.00000 65 A40 0.01943 0.01685 0.000001000.00000 66 A41 0.00068 -0.00128 0.000001000.00000 67 A42 -0.01723 0.00016 0.000001000.00000 68 A43 -0.00359 -0.01644 0.000001000.00000 69 A44 0.02876 0.00357 0.000001000.00000 70 A45 -0.00295 0.01358 0.000001000.00000 71 A46 -0.00296 -0.00729 0.000001000.00000 72 A47 -0.01991 0.00549 0.000001000.00000 73 A48 -0.00662 -0.01365 0.000001000.00000 74 A49 0.00246 -0.00267 0.000001000.00000 75 D1 -0.24297 0.02339 0.000001000.00000 76 D2 -0.13833 0.04780 0.000001000.00000 77 D3 0.24025 -0.02655 0.000001000.00000 78 D4 0.13875 -0.03536 0.000001000.00000 79 D5 0.00371 -0.00222 0.000001000.00000 80 D6 -0.15261 0.12713 0.000001000.00000 81 D7 -0.07846 0.08338 0.000001000.00000 82 D8 0.15510 -0.13288 0.000001000.00000 83 D9 -0.00122 -0.00353 0.000001000.00000 84 D10 0.07293 -0.04729 0.000001000.00000 85 D11 0.08427 -0.09122 0.000001000.00000 86 D12 -0.07205 0.03813 0.000001000.00000 87 D13 0.00210 -0.00562 0.000001000.00000 88 D14 -0.07584 -0.11128 0.000001000.00000 89 D15 0.05111 -0.09909 0.000001000.00000 90 D16 -0.14571 0.01832 0.000001000.00000 91 D17 -0.01875 0.03051 0.000001000.00000 92 D18 -0.10739 0.00219 0.000001000.00000 93 D19 0.01956 0.01438 0.000001000.00000 94 D20 0.05075 0.01293 0.000001000.00000 95 D21 0.07952 0.01298 0.000001000.00000 96 D22 0.11487 -0.00676 0.000001000.00000 97 D23 -0.03374 0.01024 0.000001000.00000 98 D24 -0.00497 0.01029 0.000001000.00000 99 D25 0.03038 -0.00945 0.000001000.00000 100 D26 -0.10075 0.00767 0.000001000.00000 101 D27 -0.07198 0.00772 0.000001000.00000 102 D28 -0.03663 -0.01202 0.000001000.00000 103 D29 0.15102 -0.01243 0.000001000.00000 104 D30 0.01843 -0.04325 0.000001000.00000 105 D31 0.08248 0.11448 0.000001000.00000 106 D32 -0.05011 0.08367 0.000001000.00000 107 D33 0.05309 0.02889 0.000001000.00000 108 D34 -0.07950 -0.00193 0.000001000.00000 109 D35 0.04665 -0.00428 0.000001000.00000 110 D36 0.00741 -0.00308 0.000001000.00000 111 D37 -0.03493 0.01340 0.000001000.00000 112 D38 -0.04297 -0.01202 0.000001000.00000 113 D39 -0.08222 -0.01083 0.000001000.00000 114 D40 -0.12455 0.00565 0.000001000.00000 115 D41 0.12311 -0.00337 0.000001000.00000 116 D42 0.08387 -0.00218 0.000001000.00000 117 D43 0.04153 0.01430 0.000001000.00000 118 D44 0.03113 -0.03504 0.000001000.00000 119 D45 0.02433 -0.07063 0.000001000.00000 120 D46 -0.00327 0.01818 0.000001000.00000 121 D47 -0.01007 -0.01740 0.000001000.00000 122 D48 0.02732 -0.10549 0.000001000.00000 123 D49 0.02051 -0.14107 0.000001000.00000 124 D50 -0.00811 0.01074 0.000001000.00000 125 D51 -0.00912 0.01347 0.000001000.00000 126 D52 -0.01691 0.03225 0.000001000.00000 127 D53 -0.00931 0.07696 0.000001000.00000 128 D54 -0.01032 0.07968 0.000001000.00000 129 D55 -0.01811 0.09847 0.000001000.00000 130 D56 0.02127 -0.04657 0.000001000.00000 131 D57 0.02026 -0.04384 0.000001000.00000 132 D58 0.01247 -0.02506 0.000001000.00000 133 D59 -0.00142 0.00836 0.000001000.00000 134 D60 -0.00444 -0.02709 0.000001000.00000 135 D61 0.00388 0.04061 0.000001000.00000 136 D62 0.00086 0.00515 0.000001000.00000 137 D63 -0.07419 0.04122 0.000001000.00000 138 D64 0.00569 -0.03061 0.000001000.00000 139 D65 -0.03047 0.09760 0.000001000.00000 140 D66 -0.06932 0.08196 0.000001000.00000 141 D67 0.01056 0.01014 0.000001000.00000 142 D68 -0.02561 0.13834 0.000001000.00000 143 D69 0.07535 -0.04728 0.000001000.00000 144 D70 0.06792 -0.02718 0.000001000.00000 145 D71 0.06773 -0.02736 0.000001000.00000 146 D72 0.03089 -0.09538 0.000001000.00000 147 D73 0.02347 -0.07529 0.000001000.00000 148 D74 0.02328 -0.07546 0.000001000.00000 149 D75 -0.00399 0.03068 0.000001000.00000 150 D76 -0.01141 0.05077 0.000001000.00000 151 D77 -0.01160 0.05059 0.000001000.00000 152 D78 -0.00586 -0.00057 0.000001000.00000 153 D79 -0.00801 -0.02528 0.000001000.00000 154 D80 0.00475 -0.01704 0.000001000.00000 155 D81 -0.00564 0.02702 0.000001000.00000 156 D82 -0.00779 0.00231 0.000001000.00000 157 D83 0.00497 0.01054 0.000001000.00000 158 D84 -0.01713 0.01562 0.000001000.00000 159 D85 -0.01927 -0.00909 0.000001000.00000 160 D86 -0.00652 -0.00085 0.000001000.00000 RFO step: Lambda0=9.934748628D-06 Lambda=-1.01891457D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05210819 RMS(Int)= 0.00340481 Iteration 2 RMS(Cart)= 0.00414422 RMS(Int)= 0.00093504 Iteration 3 RMS(Cart)= 0.00002692 RMS(Int)= 0.00093463 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00093463 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66337 -0.00253 0.00000 0.00009 0.00051 2.66388 R2 2.66314 -0.00226 0.00000 0.00008 -0.00023 2.66290 R3 2.07012 -0.00241 0.00000 -0.00801 -0.00801 2.06211 R4 2.67988 -0.01146 0.00000 -0.07140 -0.07138 2.60850 R5 2.82429 -0.00446 0.00000 -0.01186 -0.01247 2.81182 R6 4.08619 -0.00025 0.00000 -0.03771 -0.03799 4.04820 R7 2.06747 -0.00166 0.00000 -0.00804 -0.00804 2.05944 R8 2.81860 -0.00293 0.00000 -0.01062 -0.01005 2.80855 R9 4.11882 -0.00023 0.00000 0.02949 0.02982 4.14864 R10 2.30522 0.00161 0.00000 0.00439 0.00439 2.30961 R11 2.30606 0.00072 0.00000 0.00286 0.00286 2.30892 R12 2.60432 0.01671 0.00000 0.08114 0.08075 2.68507 R13 2.07941 0.00219 0.00000 0.00625 0.00625 2.08566 R14 2.79399 0.01009 0.00000 0.04452 0.04426 2.83824 R15 2.66018 -0.01042 0.00000 -0.02537 -0.02579 2.63439 R16 2.08058 -0.00015 0.00000 0.00092 0.00092 2.08150 R17 2.67095 -0.02044 0.00000 -0.07185 -0.07196 2.59899 R18 2.08415 -0.00253 0.00000 -0.00649 -0.00649 2.07766 R19 2.08493 -0.00089 0.00000 -0.00433 -0.00433 2.08060 R20 2.77303 0.02087 0.00000 0.06952 0.06997 2.84300 R21 2.11644 0.00060 0.00000 -0.00102 -0.00102 2.11541 R22 2.13191 -0.00096 0.00000 -0.00197 -0.00197 2.12994 R23 2.92093 -0.01955 0.00000 -0.11296 -0.11244 2.80849 R24 2.12104 0.00046 0.00000 -0.00228 -0.00228 2.11875 R25 2.12392 0.00152 0.00000 0.00501 0.00501 2.12893 A1 1.88514 -0.00185 0.00000 -0.01210 -0.01793 1.86721 A2 2.20241 0.00049 0.00000 -0.00851 -0.00784 2.19457 A3 2.10549 -0.00056 0.00000 -0.01196 -0.01085 2.09464 A4 1.55175 -0.00047 0.00000 0.02520 0.02474 1.57649 A5 1.86377 0.00053 0.00000 0.00805 0.00585 1.86962 A6 1.89976 -0.00115 0.00000 0.00515 0.00508 1.90484 A7 1.71780 0.00070 0.00000 -0.00991 -0.00879 1.70901 A8 2.21397 -0.00150 0.00000 -0.00451 -0.00404 2.20993 A9 1.86353 0.00202 0.00000 0.01448 0.01291 1.87644 A10 1.85298 0.00104 0.00000 0.00026 0.00029 1.85327 A11 2.09609 -0.00066 0.00000 -0.01718 -0.01624 2.07985 A12 1.54835 0.00088 0.00000 -0.00467 -0.00491 1.54344 A13 1.76773 -0.00205 0.00000 0.01889 0.01931 1.78704 A14 1.90726 -0.00110 0.00000 -0.00792 -0.01179 1.89547 A15 2.02424 0.00104 0.00000 0.00789 0.00911 2.03335 A16 2.35167 0.00006 0.00000 0.00028 0.00142 2.35309 A17 1.90466 0.00044 0.00000 -0.00164 -0.00696 1.89771 A18 2.02399 0.00064 0.00000 0.00503 0.00748 2.03147 A19 2.35330 -0.00100 0.00000 -0.00506 -0.00276 2.35054 A20 1.69390 -0.00361 0.00000 -0.03514 -0.03481 1.65909 A21 1.69753 -0.00016 0.00000 -0.00594 -0.00556 1.69196 A22 1.68793 0.00296 0.00000 0.02952 0.02893 1.71686 A23 2.09890 0.00210 0.00000 0.01964 0.01932 2.11822 A24 2.06971 -0.00044 0.00000 -0.00806 -0.00819 2.06152 A25 2.03768 -0.00128 0.00000 -0.00638 -0.00592 2.03177 A26 2.05881 -0.00213 0.00000 -0.00712 -0.00781 2.05099 A27 2.10584 0.00297 0.00000 0.02226 0.02234 2.12817 A28 2.10790 -0.00093 0.00000 -0.01089 -0.01075 2.09715 A29 2.06606 0.00221 0.00000 -0.00909 -0.01025 2.05581 A30 2.09297 -0.00034 0.00000 -0.00170 -0.00246 2.09052 A31 2.10363 -0.00160 0.00000 -0.00222 -0.00251 2.10112 A32 1.69336 0.00067 0.00000 0.01052 0.01080 1.70416 A33 1.72341 -0.00026 0.00000 0.00481 0.00475 1.72816 A34 1.62635 -0.00039 0.00000 -0.01655 -0.01671 1.60963 A35 2.10201 -0.00321 0.00000 -0.01147 -0.01164 2.09038 A36 2.09663 0.00323 0.00000 0.01739 0.01728 2.11390 A37 2.02155 0.00003 0.00000 -0.00543 -0.00514 2.01642 A38 1.92176 0.00241 0.00000 0.02770 0.02833 1.95009 A39 1.85510 0.00273 0.00000 0.00461 0.00419 1.85929 A40 1.98185 -0.00283 0.00000 -0.00714 -0.00812 1.97373 A41 1.85609 0.00006 0.00000 0.00382 0.00343 1.85952 A42 1.93232 -0.00040 0.00000 -0.00356 -0.00337 1.92895 A43 1.91092 -0.00172 0.00000 -0.02505 -0.02482 1.88610 A44 1.97452 0.00071 0.00000 0.00561 0.00516 1.97968 A45 1.91531 0.00184 0.00000 0.00934 0.00911 1.92442 A46 1.87306 0.00190 0.00000 0.01933 0.01988 1.89294 A47 1.93278 -0.00262 0.00000 -0.01756 -0.01693 1.91586 A48 1.91688 -0.00224 0.00000 -0.01635 -0.01688 1.90000 A49 1.84594 0.00052 0.00000 0.00032 -0.00013 1.84581 D1 0.01012 0.00004 0.00000 0.16338 0.16228 0.17240 D2 -3.13571 -0.00001 0.00000 0.21378 0.21262 -2.92309 D3 0.00703 -0.00075 0.00000 -0.18773 -0.18658 -0.17955 D4 3.10326 0.00060 0.00000 -0.21853 -0.21742 2.88584 D5 0.02669 0.00005 0.00000 -0.04739 -0.04735 -0.02066 D6 2.67422 -0.00025 0.00000 -0.06645 -0.06641 2.60782 D7 -1.73332 -0.00131 0.00000 -0.03945 -0.03934 -1.77266 D8 -2.62033 -0.00072 0.00000 -0.01930 -0.01932 -2.63965 D9 0.02720 -0.00103 0.00000 -0.03836 -0.03838 -0.01118 D10 1.90285 -0.00209 0.00000 -0.01135 -0.01132 1.89153 D11 1.82423 -0.00128 0.00000 -0.01369 -0.01400 1.81023 D12 -1.81142 -0.00159 0.00000 -0.03275 -0.03306 -1.84449 D13 0.06422 -0.00264 0.00000 -0.00574 -0.00600 0.05822 D14 -2.70229 0.00007 0.00000 0.16584 0.16640 -2.53589 D15 0.49684 -0.00172 0.00000 0.20448 0.20492 0.70176 D16 -0.02212 0.00113 0.00000 0.14036 0.14094 0.11882 D17 -3.10618 -0.00066 0.00000 0.17900 0.17946 -2.92672 D18 1.94474 0.00030 0.00000 0.14439 0.14466 2.08940 D19 -1.13932 -0.00148 0.00000 0.18303 0.18319 -0.95614 D20 -3.08455 -0.00177 0.00000 0.00303 0.00292 -3.08163 D21 -0.95798 -0.00045 0.00000 0.01400 0.01421 -0.94377 D22 1.10423 -0.00119 0.00000 0.01237 0.01304 1.11727 D23 0.96225 -0.00182 0.00000 0.00044 -0.00058 0.96168 D24 3.08883 -0.00051 0.00000 0.01142 0.01071 3.09954 D25 -1.13214 -0.00124 0.00000 0.00979 0.00954 -1.12261 D26 -0.97577 -0.00236 0.00000 -0.00568 -0.00472 -0.98049 D27 1.15080 -0.00105 0.00000 0.00529 0.00657 1.15737 D28 -3.07017 -0.00178 0.00000 0.00366 0.00540 -3.06478 D29 -0.02403 0.00063 0.00000 -0.07523 -0.07575 -0.09978 D30 3.12293 0.00069 0.00000 -0.13904 -0.13930 2.98363 D31 2.66354 -0.00001 0.00000 -0.08929 -0.08985 2.57369 D32 -0.47269 0.00005 0.00000 -0.15310 -0.15340 -0.62609 D33 -1.95955 -0.00036 0.00000 -0.08781 -0.08849 -2.04804 D34 1.18741 -0.00030 0.00000 -0.15162 -0.15204 1.03537 D35 -1.03970 -0.00334 0.00000 -0.02202 -0.02182 -1.06152 D36 3.10776 -0.00011 0.00000 -0.01400 -0.01374 3.09402 D37 1.07019 -0.00003 0.00000 -0.00581 -0.00580 1.06439 D38 3.00639 -0.00226 0.00000 -0.01566 -0.01588 2.99051 D39 0.87066 0.00096 0.00000 -0.00763 -0.00780 0.86286 D40 -1.16691 0.00105 0.00000 0.00056 0.00013 -1.16677 D41 0.90389 -0.00159 0.00000 0.00123 0.00011 0.90400 D42 -1.23184 0.00163 0.00000 0.00925 0.00819 -1.22365 D43 3.01378 0.00172 0.00000 0.01744 0.01613 3.02990 D44 -1.18198 -0.00050 0.00000 -0.06605 -0.06598 -1.24796 D45 1.80454 -0.00123 0.00000 -0.03643 -0.03651 1.76803 D46 -2.97420 0.00141 0.00000 -0.04208 -0.04191 -3.01611 D47 0.01231 0.00068 0.00000 -0.01246 -0.01243 -0.00012 D48 0.59173 0.00074 0.00000 -0.05406 -0.05429 0.53744 D49 -2.70494 0.00001 0.00000 -0.02444 -0.02482 -2.72976 D50 -1.12184 0.00062 0.00000 -0.05285 -0.05294 -1.17478 D51 -3.12523 -0.00211 0.00000 -0.07341 -0.07374 3.08421 D52 1.05603 -0.00014 0.00000 -0.04116 -0.04115 1.01488 D53 -2.89901 0.00319 0.00000 -0.02727 -0.02720 -2.92621 D54 1.38078 0.00047 0.00000 -0.04783 -0.04800 1.33278 D55 -0.72115 0.00244 0.00000 -0.01558 -0.01540 -0.73655 D56 0.65219 0.00174 0.00000 -0.04515 -0.04514 0.60705 D57 -1.35121 -0.00099 0.00000 -0.06571 -0.06594 -1.41714 D58 2.83006 0.00099 0.00000 -0.03346 -0.03334 2.79672 D59 0.07373 -0.00114 0.00000 0.08007 0.07923 0.15296 D60 3.00027 0.00001 0.00000 0.01250 0.01148 3.01175 D61 -2.91259 -0.00077 0.00000 0.04734 0.04722 -2.86537 D62 0.01395 0.00038 0.00000 -0.02023 -0.02053 -0.00658 D63 1.11151 0.00130 0.00000 -0.05305 -0.05373 1.05778 D64 2.93502 0.00053 0.00000 -0.04380 -0.04456 2.89046 D65 -0.59588 0.00070 0.00000 -0.04351 -0.04422 -0.64010 D66 -1.81367 -0.00002 0.00000 0.01489 0.01445 -1.79921 D67 0.00984 -0.00079 0.00000 0.02414 0.02362 0.03346 D68 2.76213 -0.00062 0.00000 0.02443 0.02395 2.78609 D69 -1.32728 0.00004 0.00000 -0.02679 -0.02747 -1.35475 D70 0.84083 -0.00146 0.00000 -0.03857 -0.03893 0.80190 D71 2.83874 0.00110 0.00000 -0.02311 -0.02334 2.81539 D72 0.41825 0.00110 0.00000 -0.02166 -0.02234 0.39591 D73 2.58636 -0.00040 0.00000 -0.03344 -0.03381 2.55255 D74 -1.69892 0.00216 0.00000 -0.01798 -0.01822 -1.71714 D75 -3.09542 0.00052 0.00000 -0.02299 -0.02370 -3.11911 D76 -0.92731 -0.00098 0.00000 -0.03477 -0.03516 -0.96246 D77 1.07060 0.00158 0.00000 -0.01931 -0.01957 1.05103 D78 0.20667 -0.00038 0.00000 0.06199 0.06143 0.26810 D79 -1.95187 -0.00133 0.00000 0.05901 0.05865 -1.89323 D80 2.29893 0.00093 0.00000 0.07885 0.07824 2.37717 D81 2.37884 0.00036 0.00000 0.09057 0.09025 2.46910 D82 0.22030 -0.00058 0.00000 0.08759 0.08747 0.30777 D83 -1.81208 0.00168 0.00000 0.10743 0.10706 -1.70502 D84 -1.86343 -0.00084 0.00000 0.07801 0.07783 -1.78560 D85 2.26121 -0.00179 0.00000 0.07503 0.07505 2.33626 D86 0.22883 0.00047 0.00000 0.09487 0.09464 0.32347 Item Value Threshold Converged? Maximum Force 0.020868 0.000450 NO RMS Force 0.003705 0.000300 NO Maximum Displacement 0.239381 0.001800 NO RMS Displacement 0.052710 0.001200 NO Predicted change in Energy=-7.606470D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.171949 -0.016360 -0.267202 2 6 0 -0.252711 0.626743 0.936645 3 1 0 0.114562 1.222860 1.773616 4 6 0 -0.245127 -0.751674 0.863873 5 1 0 0.140934 -1.440204 1.615250 6 6 0 -1.408339 -1.162146 0.034839 7 6 0 -1.415515 1.101141 0.138625 8 8 0 -1.788709 -2.215595 -0.454362 9 8 0 -1.780315 2.187189 -0.285977 10 6 0 1.301665 1.404744 -0.315444 11 6 0 0.860522 0.739410 -1.490866 12 6 0 1.039876 -0.641576 -1.554961 13 6 0 1.457110 -1.287579 -0.414733 14 1 0 1.087066 2.473974 -0.145717 15 1 0 0.289767 1.260316 -2.275822 16 1 0 0.604304 -1.210644 -2.388766 17 1 0 1.383301 -2.384178 -0.349627 18 6 0 2.480666 0.834990 0.420180 19 1 0 2.600682 1.297663 1.432431 20 1 0 3.396235 1.118541 -0.172883 21 6 0 2.440840 -0.646884 0.526094 22 1 0 2.217933 -0.945671 1.583505 23 1 0 3.466518 -1.055705 0.302402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.355060 0.000000 3 H 3.305864 1.091222 0.000000 4 C 2.352161 1.380358 2.203587 0.000000 5 H 3.304601 2.210821 2.667899 1.089808 0.000000 6 C 1.409665 2.312759 3.321269 1.486219 2.230529 7 C 1.409147 1.487953 2.242576 2.308401 3.325866 8 O 2.240209 3.517538 4.517665 2.502689 2.933947 9 O 2.238159 2.502673 2.960137 3.509398 4.523697 10 C 3.753380 2.142218 2.409661 2.904048 3.628857 11 C 3.356251 2.672974 3.383345 2.998431 3.862186 12 C 3.516396 3.080181 3.925781 2.741188 3.390596 13 C 3.848095 2.900748 3.590768 2.195368 2.424138 14 H 4.103377 2.525623 2.488953 3.633018 4.395106 15 H 3.424106 3.318982 4.053399 3.767214 4.738712 16 H 3.692550 3.894717 4.846360 3.392911 4.037270 17 H 4.272372 3.660147 4.373623 2.605653 2.509044 18 C 4.779552 2.789525 2.753303 3.185014 3.475492 19 H 5.233872 2.972842 2.510537 3.552699 3.685064 20 H 5.683447 3.845480 3.816951 4.222805 4.510163 21 C 4.722786 3.007639 3.234784 2.709150 2.665555 22 H 4.853844 2.999166 3.027019 2.573358 2.135297 23 H 5.761684 4.131048 4.311837 3.766164 3.595958 6 7 8 9 10 6 C 0.000000 7 C 2.265676 0.000000 8 O 1.222192 3.389932 0.000000 9 O 3.385163 1.221829 4.406010 0.000000 10 C 3.749099 2.771537 4.761991 3.179888 0.000000 11 C 3.330378 2.822487 4.101807 3.243739 1.420878 12 C 2.965166 3.454597 3.419027 4.191147 2.406733 13 C 2.903213 3.776793 3.376111 4.750949 2.698634 14 H 4.413730 2.868524 5.509755 2.885098 1.103682 15 H 3.753803 2.960215 4.440690 3.017253 2.210854 16 H 3.150705 3.976395 3.237029 4.653321 3.409579 17 H 3.071552 4.496577 3.178213 5.559668 3.789955 18 C 4.388781 3.915397 5.319629 4.525821 1.501934 19 H 4.906748 4.224026 5.930407 4.789293 2.180363 20 H 5.322462 4.821854 6.170845 5.286915 2.118834 21 C 3.914461 4.251729 4.616409 5.148746 2.493007 22 H 3.949060 4.413509 4.671059 5.412556 3.157532 23 H 4.883354 5.339761 5.434652 6.196112 3.334986 11 12 13 14 15 11 C 0.000000 12 C 1.394059 0.000000 13 C 2.371216 1.375327 0.000000 14 H 2.206686 3.419774 3.789273 0.000000 15 H 1.101480 2.167832 3.364240 2.577983 0.000000 16 H 2.162078 1.099450 2.151744 4.340592 2.493458 17 H 3.366382 2.146493 1.101006 4.871445 4.264784 18 C 2.507210 2.856101 2.500010 2.224551 3.499910 19 H 3.447532 3.888609 3.376870 2.483001 4.369538 20 H 2.882822 3.249705 3.099695 2.677723 3.754010 21 C 2.913305 2.508690 1.504451 3.467534 4.014382 22 H 3.759498 3.366046 2.165343 3.995378 4.845473 23 H 3.637233 3.083811 2.146105 4.280332 4.701376 16 17 18 19 20 16 H 0.000000 17 H 2.478328 0.000000 18 C 3.949118 3.487098 0.000000 19 H 4.987853 4.267751 1.119429 0.000000 20 H 4.257948 4.043783 1.127116 1.800561 0.000000 21 C 3.491003 2.214377 1.486188 2.151339 2.125576 22 H 4.295690 2.550080 2.143154 2.280760 2.955379 23 H 3.931750 2.555341 2.135534 2.750451 2.226698 21 22 23 21 C 0.000000 22 H 1.121196 0.000000 23 H 1.126582 1.792288 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 2.248783 0.064131 0.051908 2 6 0 0.256199 0.665655 -1.049947 3 1 0 -0.170121 1.275376 -1.848230 4 6 0 0.310464 -0.713494 -1.030165 5 1 0 -0.076256 -1.390275 -1.791807 6 6 0 1.523079 -1.102393 -0.263896 7 6 0 1.429355 1.161283 -0.280491 8 8 0 1.967776 -2.155298 0.168988 9 8 0 1.764511 2.246020 0.171042 10 6 0 -1.277461 1.327522 0.291289 11 6 0 -0.760600 0.639499 1.421941 12 6 0 -0.878050 -0.749490 1.439704 13 6 0 -1.313611 -1.370870 0.292665 14 1 0 -1.115836 2.410721 0.154643 15 1 0 -0.180978 1.155863 2.203392 16 1 0 -0.384834 -1.329069 2.233188 17 1 0 -1.195770 -2.459989 0.182454 18 6 0 -2.460161 0.733682 -0.418908 19 1 0 -2.641129 1.227567 -1.407063 20 1 0 -3.361976 0.954437 0.220144 21 6 0 -2.361461 -0.740075 -0.583394 22 1 0 -2.169439 -0.989562 -1.659481 23 1 0 -3.358737 -1.201807 -0.335540 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2739404 0.8611533 0.6576101 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.5486608773 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\endo\JOH_endo_OST2_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 -0.004210 -0.003353 -0.005430 Ang= -0.88 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.434373414844E-01 A.U. after 15 cycles NFock= 14 Conv=0.85D-08 -V/T= 0.9991 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 0.001512078 0.000432627 -0.005238936 2 6 0.000768493 0.027972047 0.005684869 3 1 0.003392770 0.002507821 0.000424335 4 6 0.000655235 -0.030274892 0.002101991 5 1 0.002698300 -0.002520224 0.001116436 6 6 -0.002461927 -0.007388619 -0.006178142 7 6 -0.003427051 0.006749078 -0.006827591 8 8 -0.001507052 0.003392127 0.004456584 9 8 -0.002803254 -0.001598617 0.005016397 10 6 -0.004683518 -0.011959645 -0.018514897 11 6 0.015875374 0.022203410 0.018296741 12 6 -0.015575183 0.004871780 -0.005896796 13 6 0.017185030 -0.009840692 0.018942109 14 1 -0.000523220 -0.002645535 -0.002656922 15 1 0.001316018 0.001518999 0.002753076 16 1 0.001253091 -0.000898426 -0.002903178 17 1 -0.000262062 -0.001208411 0.001244172 18 6 -0.005505311 0.025223420 -0.010067172 19 1 -0.002652611 0.002087230 0.000706098 20 1 0.000883471 0.003606493 -0.000166882 21 6 -0.004563445 -0.027117146 -0.002252971 22 1 -0.000824789 -0.002855840 0.001347154 23 1 -0.000750437 -0.002256985 -0.001386475 ------------------------------------------------------------------- Cartesian Forces: Max 0.030274892 RMS 0.009573512 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030178964 RMS 0.004844418 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 --- -0.11407 -0.00502 0.00178 0.00548 0.01171 Eigenvalues --- 0.01269 0.01514 0.01685 0.01995 0.02344 Eigenvalues --- 0.02460 0.02681 0.03274 0.03413 0.03509 Eigenvalues --- 0.04365 0.04584 0.04830 0.05250 0.06088 Eigenvalues --- 0.06824 0.07289 0.07307 0.07845 0.08441 Eigenvalues --- 0.08999 0.09266 0.10054 0.10224 0.10920 Eigenvalues --- 0.11202 0.12836 0.13597 0.14822 0.15458 Eigenvalues --- 0.15909 0.20295 0.22383 0.24919 0.25644 Eigenvalues --- 0.25803 0.27432 0.29306 0.31076 0.34018 Eigenvalues --- 0.35204 0.35535 0.35623 0.35779 0.35782 Eigenvalues --- 0.35916 0.35993 0.36483 0.36845 0.37036 Eigenvalues --- 0.38277 0.43152 0.46324 0.54829 0.57800 Eigenvalues --- 0.74430 1.10358 1.211671000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R6 R9 R4 R12 D49 1 0.57770 0.55539 -0.17834 -0.14557 -0.13974 D68 D8 D6 R17 D31 1 0.13827 -0.13388 0.12982 -0.11826 0.11516 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07472 -0.01005 -0.00222 -0.11407 2 R2 0.07455 -0.00706 -0.00068 -0.00502 3 R3 0.00001 -0.00539 0.00061 0.00178 4 R4 -0.00588 -0.17834 0.00045 0.00548 5 R5 -0.00100 -0.02250 0.00103 0.01171 6 R6 -0.46841 0.57770 -0.00019 0.01269 7 R7 0.00001 -0.00495 -0.00030 0.01514 8 R8 -0.00097 -0.02262 0.00094 0.01685 9 R9 -0.39841 0.55539 0.00463 0.01995 10 R10 0.00004 -0.01522 -0.00497 0.02344 11 R11 0.00004 -0.01527 0.00133 0.02460 12 R12 -0.00153 -0.14557 -0.00218 0.02681 13 R13 0.00003 0.00196 -0.00073 0.03274 14 R14 -0.00301 -0.02536 -0.00027 0.03413 15 R15 -0.10060 0.08689 0.00118 0.03509 16 R16 0.00004 0.00501 0.00076 0.04365 17 R17 0.00030 -0.11826 0.00080 0.04584 18 R18 0.00004 0.00656 0.00041 0.04830 19 R19 0.00003 -0.00009 0.00026 0.05250 20 R20 0.00559 -0.03221 -0.00169 0.06088 21 R21 0.00005 0.00289 -0.00003 0.06824 22 R22 0.00006 0.00611 0.00069 0.07289 23 R23 -0.11028 -0.00788 -0.00049 0.07307 24 R24 0.00005 0.00308 0.00077 0.07845 25 R25 0.00006 0.00586 -0.00048 0.08441 26 A1 0.08643 -0.04014 -0.00097 0.08999 27 A2 0.06885 0.03535 -0.00068 0.09266 28 A3 -0.16526 0.01237 0.00057 0.10054 29 A4 0.02118 -0.07805 0.00020 0.10224 30 A5 0.05101 0.01977 -0.00015 0.10920 31 A6 0.00897 -0.00476 -0.00065 0.11202 32 A7 0.03521 -0.04372 -0.00198 0.12836 33 A8 0.07983 0.03263 0.00109 0.13597 34 A9 0.04716 0.02286 -0.00289 0.14822 35 A10 0.06763 -0.03217 -0.00154 0.15458 36 A11 -0.17234 0.00841 -0.00184 0.15909 37 A12 -0.01219 -0.05569 0.00291 0.20295 38 A13 0.02139 -0.03647 0.00140 0.22383 39 A14 -0.06523 -0.00370 -0.00151 0.24919 40 A15 0.06041 -0.00778 0.00745 0.25644 41 A16 -0.00132 0.01032 0.02175 0.25803 42 A17 -0.06667 -0.00316 -0.00719 0.27432 43 A18 0.05938 -0.01011 -0.00010 0.29306 44 A19 -0.00290 0.01270 0.01856 0.31076 45 A20 0.00612 -0.03923 0.00135 0.34018 46 A21 0.01170 -0.02607 -0.00692 0.35204 47 A22 -0.00021 -0.04919 0.00303 0.35535 48 A23 0.02631 0.01371 0.00540 0.35623 49 A24 -0.06429 0.03608 0.00464 0.35779 50 A25 0.03075 -0.00397 0.00050 0.35782 51 A26 0.02746 0.01170 0.00623 0.35916 52 A27 -0.00484 0.01042 -0.00021 0.35993 53 A28 -0.02372 -0.02595 0.01664 0.36483 54 A29 0.02979 0.01258 -0.00345 0.36845 55 A30 -0.02405 -0.02972 0.00040 0.37036 56 A31 -0.00794 0.00842 -0.01327 0.38277 57 A32 -0.02867 -0.02448 0.03761 0.43152 58 A33 0.06894 -0.05201 0.02022 0.46324 59 A34 -0.01904 -0.03898 0.00696 0.54829 60 A35 0.03080 0.01665 0.00087 0.57800 61 A36 -0.07427 0.02808 0.01545 0.74430 62 A37 0.03523 -0.00171 0.00148 1.10358 63 A38 -0.00062 0.01026 -0.00086 1.21167 64 A39 -0.00003 -0.01215 0.000001000.00000 65 A40 0.02330 0.01732 0.000001000.00000 66 A41 -0.00041 -0.00132 0.000001000.00000 67 A42 -0.01883 -0.00039 0.000001000.00000 68 A43 -0.00412 -0.01643 0.000001000.00000 69 A44 0.03146 0.00326 0.000001000.00000 70 A45 -0.00231 0.01374 0.000001000.00000 71 A46 -0.00365 -0.00759 0.000001000.00000 72 A47 -0.02113 0.00571 0.000001000.00000 73 A48 -0.00720 -0.01347 0.000001000.00000 74 A49 0.00091 -0.00269 0.000001000.00000 75 D1 -0.25243 0.01704 0.000001000.00000 76 D2 -0.14075 0.03789 0.000001000.00000 77 D3 0.25245 -0.01859 0.000001000.00000 78 D4 0.14017 -0.02417 0.000001000.00000 79 D5 0.00371 -0.00114 0.000001000.00000 80 D6 -0.14241 0.12982 0.000001000.00000 81 D7 -0.06934 0.08423 0.000001000.00000 82 D8 0.14395 -0.13388 0.000001000.00000 83 D9 -0.00216 -0.00292 0.000001000.00000 84 D10 0.07090 -0.04851 0.000001000.00000 85 D11 0.07771 -0.09099 0.000001000.00000 86 D12 -0.06841 0.03997 0.000001000.00000 87 D13 0.00466 -0.00562 0.000001000.00000 88 D14 -0.10741 -0.11455 0.000001000.00000 89 D15 0.03116 -0.10582 0.000001000.00000 90 D16 -0.15953 0.01713 0.000001000.00000 91 D17 -0.02096 0.02586 0.000001000.00000 92 D18 -0.12162 0.00034 0.000001000.00000 93 D19 0.01694 0.00907 0.000001000.00000 94 D20 0.05360 0.01204 0.000001000.00000 95 D21 0.08390 0.01344 0.000001000.00000 96 D22 0.11835 -0.00736 0.000001000.00000 97 D23 -0.03381 0.00954 0.000001000.00000 98 D24 -0.00351 0.01094 0.000001000.00000 99 D25 0.03094 -0.00986 0.000001000.00000 100 D26 -0.10729 0.00788 0.000001000.00000 101 D27 -0.07699 0.00928 0.000001000.00000 102 D28 -0.04254 -0.01152 0.000001000.00000 103 D29 0.16156 -0.01225 0.000001000.00000 104 D30 0.02239 -0.03940 0.000001000.00000 105 D31 0.10907 0.11516 0.000001000.00000 106 D32 -0.03009 0.08801 0.000001000.00000 107 D33 0.06038 0.03073 0.000001000.00000 108 D34 -0.07878 0.00357 0.000001000.00000 109 D35 0.04463 -0.00398 0.000001000.00000 110 D36 0.00250 -0.00139 0.000001000.00000 111 D37 -0.03808 0.01433 0.000001000.00000 112 D38 -0.04856 -0.01310 0.000001000.00000 113 D39 -0.09068 -0.01051 0.000001000.00000 114 D40 -0.13126 0.00521 0.000001000.00000 115 D41 0.12952 -0.00515 0.000001000.00000 116 D42 0.08739 -0.00256 0.000001000.00000 117 D43 0.04681 0.01316 0.000001000.00000 118 D44 0.02477 -0.03151 0.000001000.00000 119 D45 0.01319 -0.06830 0.000001000.00000 120 D46 0.00135 0.02169 0.000001000.00000 121 D47 -0.01022 -0.01510 0.000001000.00000 122 D48 0.01468 -0.10295 0.000001000.00000 123 D49 0.00310 -0.13974 0.000001000.00000 124 D50 -0.01218 0.01286 0.000001000.00000 125 D51 -0.01134 0.01620 0.000001000.00000 126 D52 -0.01954 0.03435 0.000001000.00000 127 D53 -0.00327 0.07751 0.000001000.00000 128 D54 -0.00244 0.08085 0.000001000.00000 129 D55 -0.01064 0.09901 0.000001000.00000 130 D56 0.00901 -0.04456 0.000001000.00000 131 D57 0.00984 -0.04122 0.000001000.00000 132 D58 0.00164 -0.02307 0.000001000.00000 133 D59 0.00213 0.00641 0.000001000.00000 134 D60 -0.00751 -0.02575 0.000001000.00000 135 D61 0.01216 0.03983 0.000001000.00000 136 D62 0.00252 0.00767 0.000001000.00000 137 D63 -0.07269 0.04384 0.000001000.00000 138 D64 0.00023 -0.02849 0.000001000.00000 139 D65 -0.01637 0.09947 0.000001000.00000 140 D66 -0.06032 0.08263 0.000001000.00000 141 D67 0.01260 0.01031 0.000001000.00000 142 D68 -0.00400 0.13827 0.000001000.00000 143 D69 0.07100 -0.04618 0.000001000.00000 144 D70 0.06449 -0.02580 0.000001000.00000 145 D71 0.06225 -0.02584 0.000001000.00000 146 D72 0.01433 -0.09501 0.000001000.00000 147 D73 0.00782 -0.07463 0.000001000.00000 148 D74 0.00558 -0.07467 0.000001000.00000 149 D75 -0.00123 0.03137 0.000001000.00000 150 D76 -0.00774 0.05175 0.000001000.00000 151 D77 -0.00998 0.05171 0.000001000.00000 152 D78 0.00103 -0.00281 0.000001000.00000 153 D79 -0.00258 -0.02749 0.000001000.00000 154 D80 0.01194 -0.01987 0.000001000.00000 155 D81 0.00316 0.02399 0.000001000.00000 156 D82 -0.00045 -0.00069 0.000001000.00000 157 D83 0.01407 0.00693 0.000001000.00000 158 D84 -0.01003 0.01270 0.000001000.00000 159 D85 -0.01364 -0.01198 0.000001000.00000 160 D86 0.00088 -0.00436 0.000001000.00000 RFO step: Lambda0=4.317907670D-05 Lambda=-1.13825364D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05243275 RMS(Int)= 0.00322222 Iteration 2 RMS(Cart)= 0.00393965 RMS(Int)= 0.00075771 Iteration 3 RMS(Cart)= 0.00002500 RMS(Int)= 0.00075730 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00075730 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66388 0.00470 0.00000 -0.00110 -0.00079 2.66309 R2 2.66290 0.00380 0.00000 0.00034 0.00036 2.66326 R3 2.06211 0.00284 0.00000 0.00249 0.00249 2.06460 R4 2.60850 0.02900 0.00000 0.04190 0.04163 2.65013 R5 2.81182 0.00628 0.00000 0.00309 0.00279 2.81462 R6 4.04820 0.00147 0.00000 0.03178 0.03150 4.07971 R7 2.05944 0.00332 0.00000 0.00507 0.00507 2.06451 R8 2.80855 0.00510 0.00000 0.00649 0.00667 2.81522 R9 4.14864 -0.00143 0.00000 -0.04577 -0.04554 4.10310 R10 2.30961 -0.00424 0.00000 -0.00260 -0.00260 2.30701 R11 2.30892 -0.00233 0.00000 -0.00181 -0.00181 2.30711 R12 2.68507 -0.02633 0.00000 -0.03811 -0.03824 2.64683 R13 2.08566 -0.00287 0.00000 -0.00218 -0.00218 2.08348 R14 2.83824 -0.00729 0.00000 -0.01841 -0.01846 2.81979 R15 2.63439 0.01099 0.00000 0.00644 0.00618 2.64057 R16 2.08150 -0.00193 0.00000 -0.00127 -0.00127 2.08023 R17 2.59899 0.01714 0.00000 0.02675 0.02662 2.62561 R18 2.07766 0.00217 0.00000 0.00195 0.00195 2.07961 R19 2.08060 0.00129 0.00000 0.00193 0.00193 2.08253 R20 2.84300 -0.01060 0.00000 -0.02378 -0.02351 2.81949 R21 2.11541 0.00122 0.00000 0.00295 0.00295 2.11836 R22 2.12994 0.00171 0.00000 -0.00074 -0.00074 2.12920 R23 2.80849 0.03018 0.00000 0.05518 0.05558 2.86406 R24 2.11875 0.00220 0.00000 0.00230 0.00230 2.12106 R25 2.12893 0.00041 0.00000 -0.00181 -0.00181 2.12712 A1 1.86721 0.00666 0.00000 0.01918 0.01455 1.88176 A2 2.19457 0.00060 0.00000 0.00507 0.00522 2.19979 A3 2.09464 0.00088 0.00000 0.00997 0.01078 2.10542 A4 1.57649 0.00036 0.00000 -0.02254 -0.02281 1.55368 A5 1.86962 -0.00186 0.00000 0.00070 -0.00081 1.86881 A6 1.90484 -0.00033 0.00000 -0.01313 -0.01338 1.89145 A7 1.70901 0.00088 0.00000 0.00931 0.01020 1.71921 A8 2.20993 0.00268 0.00000 -0.00481 -0.00447 2.20546 A9 1.87644 -0.00373 0.00000 -0.00614 -0.00732 1.86911 A10 1.85327 -0.00220 0.00000 0.00943 0.00942 1.86269 A11 2.07985 0.00114 0.00000 0.01245 0.01323 2.09308 A12 1.54344 -0.00122 0.00000 0.00143 0.00121 1.54466 A13 1.78704 0.00405 0.00000 -0.01395 -0.01332 1.77372 A14 1.89547 0.00026 0.00000 0.01015 0.00670 1.90218 A15 2.03335 -0.00130 0.00000 -0.00589 -0.00490 2.02845 A16 2.35309 0.00107 0.00000 -0.00152 -0.00054 2.35255 A17 1.89771 -0.00107 0.00000 0.00921 0.00495 1.90265 A18 2.03147 -0.00035 0.00000 -0.00481 -0.00356 2.02791 A19 2.35054 0.00148 0.00000 0.00057 0.00180 2.35234 A20 1.65909 0.00288 0.00000 0.02163 0.02207 1.68116 A21 1.69196 -0.00040 0.00000 0.00712 0.00730 1.69927 A22 1.71686 -0.00136 0.00000 -0.03114 -0.03176 1.68510 A23 2.11822 -0.00202 0.00000 -0.01467 -0.01487 2.10335 A24 2.06152 0.00051 0.00000 0.01372 0.01342 2.07493 A25 2.03177 0.00100 0.00000 0.00134 0.00193 2.03370 A26 2.05099 0.00576 0.00000 0.00734 0.00666 2.05766 A27 2.12817 -0.00573 0.00000 -0.01393 -0.01377 2.11441 A28 2.09715 -0.00012 0.00000 0.00394 0.00417 2.10131 A29 2.05581 0.00008 0.00000 0.00838 0.00713 2.06294 A30 2.09052 0.00027 0.00000 0.00596 0.00555 2.09607 A31 2.10112 0.00041 0.00000 0.00184 0.00160 2.10272 A32 1.70416 -0.00308 0.00000 -0.01265 -0.01227 1.69189 A33 1.72816 -0.00089 0.00000 -0.00773 -0.00791 1.72024 A34 1.60963 0.00272 0.00000 0.02574 0.02550 1.63513 A35 2.09038 0.00421 0.00000 0.00087 0.00079 2.09117 A36 2.11390 -0.00465 0.00000 -0.00814 -0.00864 2.10526 A37 2.01642 0.00086 0.00000 0.00551 0.00607 2.02248 A38 1.95009 -0.00246 0.00000 -0.01755 -0.01676 1.93333 A39 1.85929 -0.00268 0.00000 0.00662 0.00680 1.86609 A40 1.97373 0.00314 0.00000 0.00695 0.00505 1.97878 A41 1.85952 0.00037 0.00000 -0.00020 -0.00042 1.85910 A42 1.92895 0.00032 0.00000 -0.00577 -0.00522 1.92373 A43 1.88610 0.00116 0.00000 0.01118 0.01157 1.89767 A44 1.97968 -0.00418 0.00000 0.00184 0.00024 1.97992 A45 1.92442 -0.00102 0.00000 -0.00429 -0.00402 1.92040 A46 1.89294 0.00044 0.00000 -0.00918 -0.00849 1.88445 A47 1.91586 0.00377 0.00000 0.00240 0.00324 1.91909 A48 1.90000 0.00190 0.00000 0.00321 0.00332 1.90332 A49 1.84581 -0.00068 0.00000 0.00631 0.00603 1.85184 D1 0.17240 -0.00041 0.00000 -0.14992 -0.15042 0.02198 D2 -2.92309 -0.00094 0.00000 -0.19948 -0.20012 -3.12321 D3 -0.17955 0.00103 0.00000 0.16375 0.16424 -0.01531 D4 2.88584 0.00178 0.00000 0.21835 0.21894 3.10478 D5 -0.02066 0.00006 0.00000 0.04831 0.04837 0.02771 D6 2.60782 0.00023 0.00000 0.05507 0.05515 2.66296 D7 -1.77266 0.00229 0.00000 0.04087 0.04112 -1.73154 D8 -2.63965 0.00064 0.00000 0.01517 0.01512 -2.62453 D9 -0.01118 0.00081 0.00000 0.02193 0.02190 0.01072 D10 1.89153 0.00287 0.00000 0.00773 0.00787 1.89940 D11 1.81023 0.00060 0.00000 0.00969 0.00941 1.81964 D12 -1.84449 0.00077 0.00000 0.01645 0.01619 -1.82830 D13 0.05822 0.00283 0.00000 0.00226 0.00216 0.06038 D14 -2.53589 -0.00116 0.00000 -0.14627 -0.14575 -2.68164 D15 0.70176 -0.00195 0.00000 -0.21489 -0.21462 0.48714 D16 0.11882 -0.00173 0.00000 -0.11693 -0.11639 0.00242 D17 -2.92672 -0.00252 0.00000 -0.18555 -0.18526 -3.11198 D18 2.08940 -0.00226 0.00000 -0.12730 -0.12712 1.96228 D19 -0.95614 -0.00305 0.00000 -0.19592 -0.19599 -1.15213 D20 -3.08163 0.00099 0.00000 -0.01201 -0.01200 -3.09363 D21 -0.94377 -0.00056 0.00000 -0.02139 -0.02117 -0.96494 D22 1.11727 0.00008 0.00000 -0.02510 -0.02434 1.09293 D23 0.96168 0.00027 0.00000 -0.00380 -0.00446 0.95722 D24 3.09954 -0.00129 0.00000 -0.01317 -0.01363 3.08591 D25 -1.12261 -0.00064 0.00000 -0.01688 -0.01680 -1.13940 D26 -0.98049 0.00202 0.00000 -0.00480 -0.00402 -0.98452 D27 1.15737 0.00047 0.00000 -0.01417 -0.01319 1.14418 D28 -3.06478 0.00112 0.00000 -0.01789 -0.01636 -3.08114 D29 -0.09978 0.00033 0.00000 0.07962 0.07923 -0.02055 D30 2.98363 0.00089 0.00000 0.14211 0.14196 3.12558 D31 2.57369 0.00117 0.00000 0.08037 0.07990 2.65358 D32 -0.62609 0.00173 0.00000 0.14286 0.14262 -0.48346 D33 -2.04804 0.00239 0.00000 0.07733 0.07699 -1.97105 D34 1.03537 0.00295 0.00000 0.13982 0.13972 1.17509 D35 -1.06152 0.00559 0.00000 0.00516 0.00551 -1.05600 D36 3.09402 0.00225 0.00000 0.00966 0.00984 3.10386 D37 1.06439 0.00095 0.00000 -0.00007 -0.00035 1.06404 D38 2.99051 0.00359 0.00000 0.00796 0.00799 2.99850 D39 0.86286 0.00025 0.00000 0.01246 0.01231 0.87517 D40 -1.16677 -0.00105 0.00000 0.00273 0.00212 -1.16465 D41 0.90400 0.00233 0.00000 -0.00388 -0.00465 0.89935 D42 -1.22365 -0.00101 0.00000 0.00062 -0.00032 -1.22397 D43 3.02990 -0.00231 0.00000 -0.00910 -0.01051 3.01939 D44 -1.24796 0.00168 0.00000 0.05976 0.05988 -1.18808 D45 1.76803 0.00087 0.00000 0.03593 0.03596 1.80399 D46 -3.01611 0.00074 0.00000 0.04057 0.04061 -2.97550 D47 -0.00012 -0.00006 0.00000 0.01674 0.01669 0.01657 D48 0.53744 0.00185 0.00000 0.03895 0.03867 0.57611 D49 -2.72976 0.00104 0.00000 0.01512 0.01475 -2.71500 D50 -1.17478 0.00050 0.00000 0.08447 0.08443 -1.09035 D51 3.08421 0.00292 0.00000 0.09002 0.08975 -3.10922 D52 1.01488 0.00143 0.00000 0.06805 0.06803 1.08291 D53 -2.92621 -0.00220 0.00000 0.07373 0.07395 -2.85226 D54 1.33278 0.00022 0.00000 0.07928 0.07928 1.41206 D55 -0.73655 -0.00127 0.00000 0.05731 0.05755 -0.67899 D56 0.60705 -0.00044 0.00000 0.07616 0.07620 0.68325 D57 -1.41714 0.00198 0.00000 0.08171 0.08152 -1.33562 D58 2.79672 0.00050 0.00000 0.05975 0.05980 2.85652 D59 0.15296 -0.00198 0.00000 -0.07844 -0.07899 0.07397 D60 3.01175 0.00101 0.00000 -0.01568 -0.01615 2.99560 D61 -2.86537 -0.00076 0.00000 -0.05370 -0.05391 -2.91928 D62 -0.00658 0.00223 0.00000 0.00907 0.00893 0.00235 D63 1.05778 0.00329 0.00000 0.05680 0.05639 1.11417 D64 2.89046 0.00153 0.00000 0.03991 0.03956 2.93002 D65 -0.64010 0.00298 0.00000 0.03588 0.03565 -0.60445 D66 -1.79921 0.00031 0.00000 -0.00707 -0.00738 -1.80659 D67 0.03346 -0.00145 0.00000 -0.02395 -0.02420 0.00926 D68 2.78609 0.00000 0.00000 -0.02799 -0.02811 2.75797 D69 -1.35475 0.00004 0.00000 0.05722 0.05676 -1.29799 D70 0.80190 0.00116 0.00000 0.05843 0.05810 0.86000 D71 2.81539 0.00004 0.00000 0.05844 0.05837 2.87376 D72 0.39591 -0.00259 0.00000 0.05708 0.05666 0.45257 D73 2.55255 -0.00147 0.00000 0.05829 0.05801 2.61056 D74 -1.71714 -0.00260 0.00000 0.05830 0.05828 -1.65886 D75 -3.11911 -0.00042 0.00000 0.05239 0.05194 -3.06717 D76 -0.96246 0.00069 0.00000 0.05360 0.05329 -0.90918 D77 1.05103 -0.00043 0.00000 0.05361 0.05355 1.10458 D78 0.26810 -0.00117 0.00000 -0.10154 -0.10189 0.16621 D79 -1.89323 0.00031 0.00000 -0.09908 -0.09927 -1.99250 D80 2.37717 -0.00201 0.00000 -0.10974 -0.11018 2.26699 D81 2.46910 -0.00176 0.00000 -0.12420 -0.12444 2.34466 D82 0.30777 -0.00029 0.00000 -0.12174 -0.12182 0.18596 D83 -1.70502 -0.00260 0.00000 -0.13240 -0.13273 -1.83774 D84 -1.78560 -0.00048 0.00000 -0.12114 -0.12114 -1.90674 D85 2.33626 0.00100 0.00000 -0.11868 -0.11852 2.21774 D86 0.32347 -0.00131 0.00000 -0.12934 -0.12943 0.19404 Item Value Threshold Converged? Maximum Force 0.030179 0.000450 NO RMS Force 0.004844 0.000300 NO Maximum Displacement 0.245846 0.001800 NO RMS Displacement 0.052759 0.001200 NO Predicted change in Energy=-8.027616D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.094910 -0.013973 -0.386171 2 6 0 -0.250359 0.646088 0.930783 3 1 0 0.145766 1.255487 1.746481 4 6 0 -0.235501 -0.754676 0.864977 5 1 0 0.150762 -1.434903 1.627622 6 6 0 -1.390926 -1.165557 0.019092 7 6 0 -1.423699 1.108700 0.138526 8 8 0 -1.833765 -2.233951 -0.371837 9 8 0 -1.886493 2.199419 -0.155882 10 6 0 1.316286 1.403972 -0.346728 11 6 0 0.901746 0.741249 -1.508947 12 6 0 1.014901 -0.651069 -1.543234 13 6 0 1.445885 -1.303212 -0.394569 14 1 0 1.104524 2.477105 -0.208486 15 1 0 0.372473 1.276996 -2.311832 16 1 0 0.575998 -1.220036 -2.376725 17 1 0 1.355975 -2.399047 -0.320207 18 6 0 2.458150 0.844169 0.433868 19 1 0 2.486973 1.281804 1.465499 20 1 0 3.402737 1.177497 -0.082038 21 6 0 2.451813 -0.669651 0.506988 22 1 0 2.282034 -1.001329 1.565751 23 1 0 3.468945 -1.055726 0.218170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.360596 0.000000 3 H 3.343705 1.092541 0.000000 4 C 2.360384 1.402387 2.227817 0.000000 5 H 3.334284 2.230920 2.693019 1.092491 0.000000 6 C 1.409247 2.326828 3.347648 1.489749 2.244264 7 C 1.409335 1.489432 2.251729 2.326309 3.341594 8 O 2.235331 3.535338 4.536738 2.504478 2.928253 9 O 2.235078 2.504119 2.939399 3.534770 4.532062 10 C 3.694371 2.158889 2.402850 2.921649 3.649070 11 C 3.287999 2.699757 3.381384 3.027646 3.890718 12 C 3.378699 3.066637 3.900330 2.715460 3.378677 13 C 3.768215 2.904062 3.580691 2.171269 2.404983 14 H 4.058745 2.546815 2.496690 3.659562 4.425467 15 H 3.385668 3.361624 4.064697 3.819612 4.787782 16 H 3.542689 3.886502 4.828472 3.373977 4.032591 17 H 4.195419 3.663077 4.369374 2.577095 2.485186 18 C 4.705234 2.760830 2.690586 3.161948 3.455902 19 H 5.108950 2.860602 2.358155 3.452499 3.586735 20 H 5.633491 3.827965 3.735963 4.226927 4.508094 21 C 4.679779 3.035211 3.249669 2.712387 2.671379 22 H 4.893109 3.087100 3.112800 2.624863 2.175807 23 H 5.692711 4.151772 4.326772 3.772520 3.625006 6 7 8 9 10 6 C 0.000000 7 C 2.277627 0.000000 8 O 1.220818 3.406162 0.000000 9 O 3.405769 1.220869 4.438939 0.000000 10 C 3.750373 2.798245 4.812269 3.305594 0.000000 11 C 3.350696 2.873479 4.198554 3.425102 1.400642 12 C 2.914372 3.445558 3.463031 4.297454 2.397009 13 C 2.870116 3.786294 3.409237 4.840469 2.710706 14 H 4.421317 2.895662 5.554662 3.004340 1.102528 15 H 3.809048 3.042829 4.577971 3.256058 2.183699 16 H 3.100274 3.968411 3.294625 4.763264 3.399166 17 H 3.030196 4.499035 3.194428 5.629076 3.803319 18 C 4.361929 3.902045 5.342707 4.589164 1.492167 19 H 4.808302 4.133301 5.865588 4.753745 2.160925 20 H 5.336603 4.831963 6.256430 5.387553 2.115332 21 C 3.905203 4.279940 4.646025 5.243267 2.513595 22 H 3.988704 4.496849 4.713110 5.530409 3.221136 23 H 4.865186 5.350611 5.463978 6.278263 3.317101 11 12 13 14 15 11 C 0.000000 12 C 1.397330 0.000000 13 C 2.391181 1.389413 0.000000 14 H 2.178420 3.402214 3.800257 0.000000 15 H 1.100809 2.172761 3.389039 2.529866 0.000000 16 H 2.169284 1.100484 2.166232 4.318501 2.506153 17 H 3.388346 2.160452 1.102029 4.883909 4.295014 18 C 2.491488 2.868386 2.514405 2.216169 3.475091 19 H 3.413571 3.867230 3.350526 2.478333 4.328898 20 H 2.912273 3.343727 3.175037 2.643247 3.763560 21 C 2.908150 2.503692 1.492010 3.497022 4.007347 22 H 3.794146 3.375515 2.152472 4.078474 4.885984 23 H 3.578066 3.047724 2.128255 4.272401 4.629324 16 17 18 19 20 16 H 0.000000 17 H 2.495535 0.000000 18 C 3.962685 3.507402 0.000000 19 H 4.967264 4.244593 1.120990 0.000000 20 H 4.359381 4.127666 1.126726 1.801215 0.000000 21 C 3.483877 2.208149 1.515598 2.174433 2.159436 22 H 4.301338 2.523497 2.172105 2.294505 2.952705 23 H 3.889681 2.561055 2.162829 2.825623 2.254283 21 22 23 21 C 0.000000 22 H 1.122415 0.000000 23 H 1.125623 1.796578 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 2.172221 0.032321 0.192470 2 6 0 0.264190 0.688168 -1.032968 3 1 0 -0.178247 1.318824 -1.807673 4 6 0 0.294897 -0.713876 -1.028292 5 1 0 -0.096010 -1.372939 -1.806985 6 6 0 1.490723 -1.123019 -0.239651 7 6 0 1.449076 1.154136 -0.260100 8 8 0 1.979485 -2.192291 0.089233 9 8 0 1.887732 2.245642 0.066576 10 6 0 -1.280528 1.339501 0.327330 11 6 0 -0.806197 0.641344 1.445089 12 6 0 -0.875021 -0.754097 1.421891 13 6 0 -1.324672 -1.370021 0.260460 14 1 0 -1.106890 2.423864 0.229475 15 1 0 -0.266589 1.159039 2.252922 16 1 0 -0.390493 -1.343758 2.214733 17 1 0 -1.203527 -2.458177 0.135131 18 6 0 -2.430569 0.777002 -0.439196 19 1 0 -2.508170 1.257285 -1.449108 20 1 0 -3.366812 1.057166 0.121579 21 6 0 -2.379946 -0.731294 -0.578897 22 1 0 -2.236303 -1.011624 -1.656208 23 1 0 -3.374185 -1.162111 -0.274083 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2603529 0.8584315 0.6516562 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.7457264906 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\endo\JOH_endo_OST2_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 -0.001987 0.001584 0.006571 Ang= -0.81 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.506852994973E-01 A.U. after 15 cycles NFock= 14 Conv=0.74D-08 -V/T= 0.9989 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 0.000840792 0.000123520 0.000031430 2 6 -0.000770669 0.005421926 0.001323232 3 1 0.000668601 0.000417943 0.000026271 4 6 -0.000559614 -0.005903687 -0.000017570 5 1 0.000768507 -0.000448025 0.000035771 6 6 -0.000648926 -0.001081630 -0.000566612 7 6 0.000481547 0.000960612 -0.002809939 8 8 0.000012605 0.000762662 0.000618519 9 8 -0.000692246 -0.000402936 0.001458936 10 6 -0.002103897 -0.003358498 -0.005886154 11 6 0.005423564 0.005161648 0.005020171 12 6 -0.005977186 0.001486948 0.000153235 13 6 0.003634062 -0.002427517 0.002668595 14 1 -0.000113793 -0.000674360 -0.000798283 15 1 0.000359516 0.000202455 0.000788844 16 1 0.000780450 -0.000189291 -0.000932152 17 1 -0.000300678 -0.000392170 0.000297358 18 6 -0.000951610 0.004514985 -0.001751545 19 1 -0.001152031 0.000200045 0.000326795 20 1 0.000337325 0.000931365 0.000264663 21 6 -0.000102593 -0.004397424 -0.000045906 22 1 0.000005819 -0.000550260 0.000429905 23 1 0.000060455 -0.000358311 -0.000635563 ------------------------------------------------------------------- Cartesian Forces: Max 0.005977186 RMS 0.002188706 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007474348 RMS 0.001032425 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 19 20 28 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 --- -0.11417 -0.01195 0.00254 0.00463 0.01166 Eigenvalues --- 0.01270 0.01508 0.01692 0.02027 0.02222 Eigenvalues --- 0.02436 0.02695 0.03230 0.03424 0.03491 Eigenvalues --- 0.04343 0.04604 0.04826 0.05194 0.06073 Eigenvalues --- 0.06856 0.07299 0.07361 0.07840 0.08448 Eigenvalues --- 0.08997 0.09285 0.10070 0.10246 0.10896 Eigenvalues --- 0.11184 0.12914 0.13548 0.14907 0.15632 Eigenvalues --- 0.15861 0.20360 0.22390 0.24995 0.25802 Eigenvalues --- 0.26234 0.27571 0.29395 0.31482 0.34033 Eigenvalues --- 0.35262 0.35541 0.35639 0.35782 0.35798 Eigenvalues --- 0.35958 0.35990 0.36755 0.36873 0.37034 Eigenvalues --- 0.38477 0.44923 0.48195 0.54852 0.58029 Eigenvalues --- 0.74577 1.10360 1.211761000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R6 R9 R4 R12 D49 1 0.57690 0.55676 -0.17842 -0.14463 -0.14106 D68 D8 D6 D31 R17 1 0.13718 -0.13206 0.12938 0.11794 -0.11793 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07188 -0.01045 -0.00005 -0.11417 2 R2 0.07109 -0.00737 0.00150 -0.01195 3 R3 -0.00068 -0.00530 -0.00015 0.00254 4 R4 0.00084 -0.17842 -0.00116 0.00463 5 R5 -0.00044 -0.02177 0.00034 0.01166 6 R6 -0.48442 0.57690 -0.00009 0.01270 7 R7 -0.00068 -0.00500 0.00017 0.01508 8 R8 0.00059 -0.02278 -0.00045 0.01692 9 R9 -0.41982 0.55676 0.00132 0.02027 10 R10 -0.00200 -0.01518 -0.00223 0.02222 11 R11 -0.00200 -0.01525 0.00046 0.02436 12 R12 0.00461 -0.14463 -0.00089 0.02695 13 R13 -0.00145 0.00200 -0.00073 0.03230 14 R14 0.00176 -0.02605 0.00018 0.03424 15 R15 -0.10303 0.08738 -0.00016 0.03491 16 R16 -0.00190 0.00514 0.00001 0.04343 17 R17 0.00726 -0.11793 0.00013 0.04604 18 R18 -0.00188 0.00654 0.00007 0.04826 19 R19 -0.00142 -0.00018 0.00021 0.05194 20 R20 0.01000 -0.03334 -0.00051 0.06073 21 R21 -0.00235 0.00275 -0.00003 0.06856 22 R22 -0.00287 0.00604 0.00002 0.07299 23 R23 -0.10000 -0.00750 -0.00015 0.07361 24 R24 -0.00244 0.00292 0.00024 0.07840 25 R25 -0.00280 0.00571 -0.00020 0.08448 26 A1 0.06768 -0.03941 -0.00021 0.08997 27 A2 0.06399 0.03287 -0.00018 0.09285 28 A3 -0.15705 0.00974 -0.00024 0.10070 29 A4 0.03076 -0.07665 0.00006 0.10246 30 A5 0.04268 0.01949 -0.00006 0.10896 31 A6 0.00962 -0.00494 -0.00024 0.11184 32 A7 0.04294 -0.04189 -0.00063 0.12914 33 A8 0.07207 0.03225 0.00034 0.13548 34 A9 0.03941 0.02336 -0.00065 0.14907 35 A10 0.06672 -0.03172 -0.00015 0.15632 36 A11 -0.16388 0.00814 -0.00024 0.15861 37 A12 -0.00243 -0.05515 0.00044 0.20360 38 A13 0.02660 -0.03812 0.00023 0.22390 39 A14 -0.07110 -0.00249 0.00022 0.24995 40 A15 0.06817 -0.00800 0.00050 0.25802 41 A16 0.00337 0.01058 0.00403 0.26234 42 A17 -0.07341 -0.00134 -0.00118 0.27571 43 A18 0.06813 -0.01125 -0.00008 0.29395 44 A19 0.00265 0.01231 -0.00414 0.31482 45 A20 0.01216 -0.03885 0.00121 0.34033 46 A21 0.01844 -0.02637 -0.00005 0.35262 47 A22 0.00486 -0.04859 0.00054 0.35541 48 A23 0.02129 0.01427 0.00048 0.35639 49 A24 -0.06568 0.03566 -0.00010 0.35782 50 A25 0.02998 -0.00456 0.00066 0.35798 51 A26 0.02552 0.01190 0.00108 0.35958 52 A27 -0.00526 0.00970 -0.00015 0.35990 53 A28 -0.02088 -0.02611 0.00190 0.36755 54 A29 0.02750 0.01228 -0.00129 0.36873 55 A30 -0.02104 -0.02948 0.00003 0.37034 56 A31 -0.00678 0.01007 -0.00155 0.38477 57 A32 -0.01966 -0.02373 0.00487 0.44923 58 A33 0.07249 -0.05128 0.00892 0.48195 59 A34 -0.01368 -0.03964 -0.00012 0.54852 60 A35 0.02632 0.01676 -0.00050 0.58029 61 A36 -0.07516 0.02776 0.00246 0.74577 62 A37 0.03376 -0.00121 0.00034 1.10360 63 A38 -0.00086 0.01030 -0.00039 1.21176 64 A39 0.00056 -0.01238 0.000001000.00000 65 A40 0.01963 0.01576 0.000001000.00000 66 A41 0.00051 -0.00167 0.000001000.00000 67 A42 -0.01728 0.00075 0.000001000.00000 68 A43 -0.00311 -0.01488 0.000001000.00000 69 A44 0.02777 0.00462 0.000001000.00000 70 A45 -0.00297 0.01281 0.000001000.00000 71 A46 -0.00267 -0.00875 0.000001000.00000 72 A47 -0.01937 0.00624 0.000001000.00000 73 A48 -0.00614 -0.01314 0.000001000.00000 74 A49 0.00204 -0.00291 0.000001000.00000 75 D1 -0.24177 0.01779 0.000001000.00000 76 D2 -0.13733 0.03910 0.000001000.00000 77 D3 0.24039 -0.01912 0.000001000.00000 78 D4 0.13840 -0.03001 0.000001000.00000 79 D5 0.00399 -0.00119 0.000001000.00000 80 D6 -0.15343 0.12938 0.000001000.00000 81 D7 -0.07881 0.08279 0.000001000.00000 82 D8 0.15600 -0.13206 0.000001000.00000 83 D9 -0.00141 -0.00149 0.000001000.00000 84 D10 0.07320 -0.04808 0.000001000.00000 85 D11 0.08521 -0.09104 0.000001000.00000 86 D12 -0.07220 0.03953 0.000001000.00000 87 D13 0.00241 -0.00706 0.000001000.00000 88 D14 -0.07533 -0.11693 0.000001000.00000 89 D15 0.05279 -0.10268 0.000001000.00000 90 D16 -0.14716 0.01301 0.000001000.00000 91 D17 -0.01905 0.02726 0.000001000.00000 92 D18 -0.10757 -0.00322 0.000001000.00000 93 D19 0.02054 0.01102 0.000001000.00000 94 D20 0.05066 0.01410 0.000001000.00000 95 D21 0.07918 0.01464 0.000001000.00000 96 D22 0.11465 -0.00534 0.000001000.00000 97 D23 -0.03327 0.01101 0.000001000.00000 98 D24 -0.00475 0.01155 0.000001000.00000 99 D25 0.03072 -0.00843 0.000001000.00000 100 D26 -0.10049 0.00851 0.000001000.00000 101 D27 -0.07197 0.00904 0.000001000.00000 102 D28 -0.03650 -0.01093 0.000001000.00000 103 D29 0.15074 -0.01053 0.000001000.00000 104 D30 0.01859 -0.03741 0.000001000.00000 105 D31 0.08186 0.11794 0.000001000.00000 106 D32 -0.05029 0.09106 0.000001000.00000 107 D33 0.05270 0.03212 0.000001000.00000 108 D34 -0.07945 0.00524 0.000001000.00000 109 D35 0.04681 -0.00232 0.000001000.00000 110 D36 0.00733 -0.00166 0.000001000.00000 111 D37 -0.03518 0.01518 0.000001000.00000 112 D38 -0.04222 -0.01045 0.000001000.00000 113 D39 -0.08169 -0.00979 0.000001000.00000 114 D40 -0.12421 0.00705 0.000001000.00000 115 D41 0.12389 -0.00307 0.000001000.00000 116 D42 0.08441 -0.00241 0.000001000.00000 117 D43 0.04190 0.01443 0.000001000.00000 118 D44 0.03111 -0.03335 0.000001000.00000 119 D45 0.02472 -0.06974 0.000001000.00000 120 D46 -0.00356 0.01885 0.000001000.00000 121 D47 -0.00995 -0.01754 0.000001000.00000 122 D48 0.02935 -0.10467 0.000001000.00000 123 D49 0.02296 -0.14106 0.000001000.00000 124 D50 -0.00922 0.01241 0.000001000.00000 125 D51 -0.00969 0.01607 0.000001000.00000 126 D52 -0.01795 0.03345 0.000001000.00000 127 D53 -0.01151 0.07803 0.000001000.00000 128 D54 -0.01199 0.08169 0.000001000.00000 129 D55 -0.02024 0.09907 0.000001000.00000 130 D56 0.02096 -0.04453 0.000001000.00000 131 D57 0.02049 -0.04087 0.000001000.00000 132 D58 0.01223 -0.02349 0.000001000.00000 133 D59 -0.00094 0.00644 0.000001000.00000 134 D60 -0.00336 -0.02818 0.000001000.00000 135 D61 0.00404 0.03938 0.000001000.00000 136 D62 0.00162 0.00476 0.000001000.00000 137 D63 -0.07432 0.04167 0.000001000.00000 138 D64 0.00633 -0.02926 0.000001000.00000 139 D65 -0.03018 0.09725 0.000001000.00000 140 D66 -0.07006 0.08160 0.000001000.00000 141 D67 0.01060 0.01067 0.000001000.00000 142 D68 -0.02591 0.13718 0.000001000.00000 143 D69 0.07523 -0.04680 0.000001000.00000 144 D70 0.06777 -0.02549 0.000001000.00000 145 D71 0.06712 -0.02702 0.000001000.00000 146 D72 0.03074 -0.09418 0.000001000.00000 147 D73 0.02328 -0.07287 0.000001000.00000 148 D74 0.02263 -0.07440 0.000001000.00000 149 D75 -0.00477 0.03114 0.000001000.00000 150 D76 -0.01224 0.05245 0.000001000.00000 151 D77 -0.01288 0.05092 0.000001000.00000 152 D78 -0.00556 -0.00345 0.000001000.00000 153 D79 -0.00703 -0.02834 0.000001000.00000 154 D80 0.00489 -0.02082 0.000001000.00000 155 D81 -0.00551 0.02257 0.000001000.00000 156 D82 -0.00698 -0.00232 0.000001000.00000 157 D83 0.00494 0.00520 0.000001000.00000 158 D84 -0.01640 0.01235 0.000001000.00000 159 D85 -0.01787 -0.01253 0.000001000.00000 160 D86 -0.00594 -0.00501 0.000001000.00000 RFO step: Lambda0=2.649347480D-08 Lambda=-1.21458219D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05539548 RMS(Int)= 0.00260673 Iteration 2 RMS(Cart)= 0.00302320 RMS(Int)= 0.00083802 Iteration 3 RMS(Cart)= 0.00000563 RMS(Int)= 0.00083801 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00083801 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66309 0.00041 0.00000 -0.00122 -0.00045 2.66264 R2 2.66326 0.00012 0.00000 -0.00121 -0.00114 2.66212 R3 2.06460 0.00050 0.00000 0.00215 0.00215 2.06676 R4 2.65013 0.00544 0.00000 0.03640 0.03550 2.68563 R5 2.81462 0.00040 0.00000 -0.00695 -0.00762 2.80700 R6 4.07971 0.00020 0.00000 0.01086 0.01053 4.09023 R7 2.06451 0.00058 0.00000 0.00294 0.00294 2.06744 R8 2.81522 0.00020 0.00000 -0.00625 -0.00587 2.80935 R9 4.10310 -0.00046 0.00000 -0.01100 -0.01089 4.09221 R10 2.30701 -0.00087 0.00000 -0.00257 -0.00257 2.30444 R11 2.30711 -0.00045 0.00000 -0.00203 -0.00203 2.30507 R12 2.64683 -0.00747 0.00000 -0.05738 -0.05749 2.58934 R13 2.08348 -0.00073 0.00000 -0.00384 -0.00384 2.07963 R14 2.81979 -0.00124 0.00000 -0.00184 -0.00199 2.81780 R15 2.64057 0.00188 0.00000 0.00447 0.00450 2.64507 R16 2.08023 -0.00065 0.00000 -0.00401 -0.00401 2.07622 R17 2.62561 0.00321 0.00000 0.01416 0.01430 2.63991 R18 2.07961 0.00049 0.00000 0.00222 0.00222 2.08183 R19 2.08253 0.00043 0.00000 0.00302 0.00302 2.08556 R20 2.81949 -0.00108 0.00000 0.01135 0.01176 2.83125 R21 2.11836 0.00035 0.00000 0.00457 0.00457 2.12294 R22 2.12920 0.00044 0.00000 0.00256 0.00256 2.13176 R23 2.86406 0.00530 0.00000 0.04372 0.04407 2.90813 R24 2.12106 0.00057 0.00000 0.00250 0.00250 2.12355 R25 2.12712 0.00034 0.00000 0.00616 0.00616 2.13328 A1 1.88176 0.00143 0.00000 0.01228 0.00872 1.89047 A2 2.19979 0.00015 0.00000 -0.00538 -0.00519 2.19460 A3 2.10542 0.00018 0.00000 0.00344 0.00434 2.10976 A4 1.55368 0.00008 0.00000 0.01210 0.01196 1.56563 A5 1.86881 -0.00031 0.00000 -0.00046 -0.00181 1.86700 A6 1.89145 -0.00004 0.00000 -0.00851 -0.00880 1.88266 A7 1.71921 -0.00006 0.00000 0.00082 0.00194 1.72115 A8 2.20546 0.00066 0.00000 -0.00065 -0.00072 2.20475 A9 1.86911 -0.00079 0.00000 -0.00484 -0.00584 1.86328 A10 1.86269 -0.00054 0.00000 0.00958 0.00930 1.87199 A11 2.09308 0.00019 0.00000 -0.00066 0.00005 2.09313 A12 1.54466 -0.00027 0.00000 -0.01862 -0.01861 1.52605 A13 1.77372 0.00085 0.00000 0.02480 0.02574 1.79946 A14 1.90218 -0.00002 0.00000 -0.00356 -0.00594 1.89624 A15 2.02845 -0.00006 0.00000 0.00151 0.00209 2.03054 A16 2.35255 0.00008 0.00000 0.00224 0.00283 2.35538 A17 1.90265 -0.00032 0.00000 -0.00577 -0.00990 1.89276 A18 2.02791 0.00024 0.00000 0.00379 0.00500 2.03291 A19 2.35234 0.00009 0.00000 0.00337 0.00454 2.35688 A20 1.68116 0.00070 0.00000 -0.00178 -0.00117 1.67999 A21 1.69927 -0.00005 0.00000 0.00549 0.00568 1.70494 A22 1.68510 -0.00044 0.00000 -0.03281 -0.03351 1.65159 A23 2.10335 -0.00053 0.00000 -0.01471 -0.01483 2.08852 A24 2.07493 0.00032 0.00000 0.02352 0.02243 2.09736 A25 2.03370 0.00012 0.00000 0.00265 0.00349 2.03719 A26 2.05766 0.00158 0.00000 0.02361 0.02270 2.08036 A27 2.11441 -0.00142 0.00000 -0.01962 -0.01945 2.09495 A28 2.10131 -0.00022 0.00000 -0.00769 -0.00732 2.09399 A29 2.06294 -0.00011 0.00000 0.00151 0.00048 2.06342 A30 2.09607 0.00007 0.00000 0.00423 0.00387 2.09994 A31 2.10272 0.00027 0.00000 0.00544 0.00536 2.10808 A32 1.69189 -0.00085 0.00000 -0.02755 -0.02696 1.66493 A33 1.72024 -0.00023 0.00000 -0.01849 -0.01850 1.70174 A34 1.63513 0.00063 0.00000 0.02668 0.02617 1.66130 A35 2.09117 0.00099 0.00000 0.01206 0.01172 2.10289 A36 2.10526 -0.00107 0.00000 -0.01304 -0.01391 2.09135 A37 2.02248 0.00025 0.00000 0.00852 0.00952 2.03200 A38 1.93333 -0.00049 0.00000 -0.00109 0.00016 1.93348 A39 1.86609 -0.00066 0.00000 0.00006 0.00101 1.86710 A40 1.97878 0.00072 0.00000 0.00674 0.00310 1.98188 A41 1.85910 0.00016 0.00000 -0.00080 -0.00135 1.85775 A42 1.92373 0.00002 0.00000 -0.00556 -0.00435 1.91938 A43 1.89767 0.00021 0.00000 0.00044 0.00137 1.89905 A44 1.97992 -0.00112 0.00000 0.00166 -0.00138 1.97854 A45 1.92040 -0.00023 0.00000 -0.00691 -0.00607 1.91433 A46 1.88445 0.00039 0.00000 0.00657 0.00756 1.89201 A47 1.91909 0.00089 0.00000 -0.00417 -0.00291 1.91619 A48 1.90332 0.00025 0.00000 -0.00273 -0.00221 1.90111 A49 1.85184 -0.00012 0.00000 0.00615 0.00571 1.85755 D1 0.02198 0.00004 0.00000 0.12060 0.12080 0.14277 D2 -3.12321 0.00006 0.00000 0.16546 0.16577 -2.95745 D3 -0.01531 -0.00006 0.00000 -0.15306 -0.15337 -0.16868 D4 3.10478 0.00052 0.00000 -0.09857 -0.09934 3.00543 D5 0.02771 -0.00008 0.00000 -0.04307 -0.04317 -0.01546 D6 2.66296 0.00002 0.00000 -0.05591 -0.05634 2.60662 D7 -1.73154 0.00042 0.00000 -0.02594 -0.02579 -1.75733 D8 -2.62453 -0.00015 0.00000 -0.03938 -0.03918 -2.66372 D9 0.01072 -0.00005 0.00000 -0.05221 -0.05235 -0.04163 D10 1.89940 0.00035 0.00000 -0.02225 -0.02180 1.87760 D11 1.81964 0.00007 0.00000 -0.03661 -0.03703 1.78261 D12 -1.82830 0.00017 0.00000 -0.04945 -0.05019 -1.87849 D13 0.06038 0.00057 0.00000 -0.01948 -0.01964 0.04074 D14 -2.68164 -0.00001 0.00000 0.13475 0.13449 -2.54715 D15 0.48714 -0.00073 0.00000 0.06590 0.06610 0.55324 D16 0.00242 0.00006 0.00000 0.12841 0.12764 0.13006 D17 -3.11198 -0.00066 0.00000 0.05955 0.05925 -3.05273 D18 1.96228 -0.00009 0.00000 0.11936 0.11834 2.08062 D19 -1.15213 -0.00082 0.00000 0.05050 0.04995 -1.10218 D20 -3.09363 0.00022 0.00000 0.00983 0.00969 -3.08394 D21 -0.96494 -0.00018 0.00000 -0.00456 -0.00465 -0.96959 D22 1.09293 -0.00016 0.00000 -0.00754 -0.00679 1.08615 D23 0.95722 0.00003 0.00000 0.01272 0.01255 0.96977 D24 3.08591 -0.00037 0.00000 -0.00167 -0.00179 3.08412 D25 -1.13940 -0.00035 0.00000 -0.00465 -0.00393 -1.14333 D26 -0.98452 0.00041 0.00000 0.01536 0.01627 -0.96825 D27 1.14418 0.00000 0.00000 0.00097 0.00192 1.14610 D28 -3.08114 0.00003 0.00000 -0.00201 -0.00021 -3.08135 D29 -0.02055 0.00003 0.00000 -0.03999 -0.03955 -0.06010 D30 3.12558 0.00000 0.00000 -0.09669 -0.09650 3.02909 D31 2.65358 0.00031 0.00000 -0.05172 -0.05182 2.60177 D32 -0.48346 0.00028 0.00000 -0.10842 -0.10877 -0.59223 D33 -1.97105 0.00055 0.00000 -0.05913 -0.05851 -2.02955 D34 1.17509 0.00051 0.00000 -0.11583 -0.11545 1.05964 D35 -1.05600 0.00135 0.00000 0.02260 0.02272 -1.03329 D36 3.10386 0.00059 0.00000 0.02137 0.02085 3.12471 D37 1.06404 0.00025 0.00000 0.01004 0.00888 1.07292 D38 2.99850 0.00086 0.00000 0.02807 0.02837 3.02687 D39 0.87517 0.00010 0.00000 0.02685 0.02651 0.90168 D40 -1.16465 -0.00025 0.00000 0.01551 0.01454 -1.15011 D41 0.89935 0.00065 0.00000 0.03067 0.03043 0.92978 D42 -1.22397 -0.00011 0.00000 0.02945 0.02856 -1.19541 D43 3.01939 -0.00046 0.00000 0.01811 0.01659 3.03598 D44 -1.18808 0.00070 0.00000 0.03348 0.03395 -1.15413 D45 1.80399 0.00023 0.00000 0.00500 0.00523 1.80922 D46 -2.97550 0.00044 0.00000 0.03167 0.03155 -2.94395 D47 0.01657 -0.00003 0.00000 0.00318 0.00283 0.01940 D48 0.57611 0.00068 0.00000 -0.00054 -0.00114 0.57496 D49 -2.71500 0.00020 0.00000 -0.02902 -0.02986 -2.74487 D50 -1.09035 0.00034 0.00000 0.10367 0.10370 -0.98665 D51 -3.10922 0.00078 0.00000 0.10516 0.10466 -3.00457 D52 1.08291 0.00053 0.00000 0.10054 0.10040 1.18331 D53 -2.85226 -0.00030 0.00000 0.11965 0.12040 -2.73186 D54 1.41206 0.00014 0.00000 0.12114 0.12135 1.53341 D55 -0.67899 -0.00011 0.00000 0.11653 0.11709 -0.56190 D56 0.68325 0.00008 0.00000 0.09301 0.09307 0.77632 D57 -1.33562 0.00052 0.00000 0.09450 0.09402 -1.24160 D58 2.85652 0.00027 0.00000 0.08989 0.08976 2.94628 D59 0.07397 -0.00102 0.00000 -0.06626 -0.06716 0.00680 D60 2.99560 0.00021 0.00000 -0.00906 -0.00996 2.98564 D61 -2.91928 -0.00044 0.00000 -0.03690 -0.03737 -2.95665 D62 0.00235 0.00079 0.00000 0.02029 0.01983 0.02218 D63 1.11417 0.00105 0.00000 0.04600 0.04551 1.15968 D64 2.93002 0.00051 0.00000 0.01024 0.00975 2.93977 D65 -0.60445 0.00105 0.00000 0.03423 0.03389 -0.57056 D66 -1.80659 -0.00016 0.00000 -0.01126 -0.01178 -1.81837 D67 0.00926 -0.00069 0.00000 -0.04702 -0.04753 -0.03827 D68 2.75797 -0.00015 0.00000 -0.02303 -0.02339 2.73458 D69 -1.29799 0.00003 0.00000 0.09381 0.09332 -1.20467 D70 0.86000 0.00021 0.00000 0.08428 0.08394 0.94394 D71 2.87376 0.00015 0.00000 0.09159 0.09169 2.96546 D72 0.45257 -0.00077 0.00000 0.07554 0.07507 0.52764 D73 2.61056 -0.00059 0.00000 0.06601 0.06569 2.67626 D74 -1.65886 -0.00065 0.00000 0.07332 0.07345 -1.58541 D75 -3.06717 -0.00007 0.00000 0.09964 0.09901 -2.96816 D76 -0.90918 0.00011 0.00000 0.09011 0.08963 -0.81954 D77 1.10458 0.00005 0.00000 0.09742 0.09739 1.20197 D78 0.16621 -0.00061 0.00000 -0.14644 -0.14651 0.01970 D79 -1.99250 -0.00017 0.00000 -0.13542 -0.13539 -2.12789 D80 2.26699 -0.00067 0.00000 -0.13892 -0.13936 2.12763 D81 2.34466 -0.00070 0.00000 -0.14718 -0.14739 2.19727 D82 0.18596 -0.00027 0.00000 -0.13616 -0.13628 0.04968 D83 -1.83774 -0.00076 0.00000 -0.13967 -0.14025 -1.97799 D84 -1.90674 -0.00038 0.00000 -0.15102 -0.15066 -2.05740 D85 2.21774 0.00006 0.00000 -0.14000 -0.13955 2.07819 D86 0.19404 -0.00044 0.00000 -0.14350 -0.14352 0.05053 Item Value Threshold Converged? Maximum Force 0.007474 0.000450 NO RMS Force 0.001032 0.000300 NO Maximum Displacement 0.256912 0.001800 NO RMS Displacement 0.055320 0.001200 NO Predicted change in Energy=-4.914666D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.156495 -0.027211 -0.274463 2 6 0 -0.252104 0.671034 0.909154 3 1 0 0.127579 1.290331 1.726742 4 6 0 -0.227960 -0.749192 0.863243 5 1 0 0.183029 -1.415382 1.627580 6 6 0 -1.411042 -1.172549 0.068766 7 6 0 -1.414053 1.111455 0.095327 8 8 0 -1.822887 -2.235821 -0.363571 9 8 0 -1.854962 2.189472 -0.267128 10 6 0 1.334490 1.403849 -0.367788 11 6 0 0.930938 0.745868 -1.499913 12 6 0 0.982097 -0.652548 -1.531772 13 6 0 1.438826 -1.323049 -0.394505 14 1 0 1.126122 2.478965 -0.259179 15 1 0 0.418382 1.294854 -2.301794 16 1 0 0.528456 -1.206700 -2.368896 17 1 0 1.318680 -2.416298 -0.303028 18 6 0 2.432654 0.845486 0.472266 19 1 0 2.361268 1.226861 1.526546 20 1 0 3.401985 1.242905 0.053914 21 6 0 2.485777 -0.692514 0.472114 22 1 0 2.388363 -1.076665 1.523647 23 1 0 3.500174 -1.023797 0.103841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.348446 0.000000 3 H 3.310246 1.093681 0.000000 4 C 2.352632 1.421174 2.243144 0.000000 5 H 3.319361 2.249135 2.708097 1.094044 0.000000 6 C 1.409009 2.334135 3.343952 1.486643 2.242751 7 C 1.408732 1.485398 2.251697 2.336347 3.359073 8 O 2.235440 3.540762 4.539546 2.501785 2.943043 9 O 2.237109 2.501688 2.952023 3.544096 4.553932 10 C 3.774072 2.164458 2.420037 2.931258 3.640800 11 C 3.410516 2.684920 3.369441 3.027005 3.874479 12 C 3.438405 3.038625 3.888816 2.685084 3.346929 13 C 3.823603 2.921496 3.612314 2.165506 2.382096 14 H 4.129979 2.555997 2.520679 3.676190 4.428908 15 H 3.533825 3.338995 4.039021 3.822740 4.779200 16 H 3.603721 3.857560 4.813535 3.350851 4.016801 17 H 4.217273 3.669927 4.390647 2.555685 2.453321 18 C 4.730696 2.725661 2.661760 3.126456 3.392210 19 H 5.022601 2.742232 2.243541 3.323983 3.425841 20 H 5.711193 3.796162 3.677274 4.219001 4.461457 21 C 4.748757 3.089702 3.326690 2.742365 2.675872 22 H 4.999028 3.225542 3.279491 2.718183 2.233613 23 H 5.756232 4.195305 4.400386 3.814589 3.671318 6 7 8 9 10 6 C 0.000000 7 C 2.284161 0.000000 8 O 1.219459 3.403232 0.000000 9 O 3.407796 1.219793 4.426460 0.000000 10 C 3.790297 2.802581 4.818324 3.286326 0.000000 11 C 3.409685 2.859620 4.214890 3.371200 1.370220 12 C 2.925618 3.391267 3.426279 4.210142 2.389102 13 C 2.891197 3.782283 3.387165 4.816956 2.729024 14 H 4.458509 2.906587 5.562083 2.995117 1.100494 15 H 3.880004 3.022854 4.609302 3.179355 2.142782 16 H 3.115288 3.901228 3.257183 4.651031 3.386604 17 H 3.022668 4.480129 3.147330 5.593425 3.820728 18 C 4.359963 3.874271 5.320029 4.553751 1.491115 19 H 4.702406 4.039153 5.750641 4.681931 2.161967 20 H 5.385153 4.818010 6.290877 5.351126 2.116193 21 C 3.946938 4.313345 4.652392 5.262540 2.534883 22 H 4.069564 4.613711 4.758136 5.646266 3.292586 23 H 4.913594 5.358079 5.479276 6.256213 3.287262 11 12 13 14 15 11 C 0.000000 12 C 1.399713 0.000000 13 C 2.400061 1.396979 0.000000 14 H 2.140361 3.383284 3.817251 0.000000 15 H 1.098686 2.168658 3.395949 2.464811 0.000000 16 H 2.174774 1.101658 2.177276 4.288617 2.504873 17 H 3.403258 2.175756 1.103629 4.899245 4.310249 18 C 2.480839 2.892125 2.538016 2.215917 3.457547 19 H 3.381813 3.845465 3.323158 2.506425 4.293672 20 H 2.960997 3.458757 3.261778 2.608721 3.801835 21 C 2.894021 2.505636 1.498235 3.527283 3.989776 22 H 3.819375 3.390139 2.154445 4.173035 4.913138 23 H 3.507808 3.025520 2.141742 4.247029 4.545401 16 17 18 19 20 16 H 0.000000 17 H 2.520990 0.000000 18 C 3.988688 3.532881 0.000000 19 H 4.945290 4.207961 1.123410 0.000000 20 H 4.486395 4.225794 1.128080 1.803329 0.000000 21 C 3.488098 2.221349 1.538917 2.193475 2.181783 22 H 4.316023 2.505110 2.191353 2.303687 2.927107 23 H 3.870270 2.619832 2.183932 2.895973 2.269378 21 22 23 21 C 0.000000 22 H 1.123737 0.000000 23 H 1.128883 1.804098 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 2.229142 0.040826 0.080860 2 6 0 0.263302 0.688699 -1.028615 3 1 0 -0.164799 1.306901 -1.822777 4 6 0 0.291234 -0.732026 -1.006380 5 1 0 -0.120643 -1.400291 -1.768425 6 6 0 1.514061 -1.125047 -0.257824 7 6 0 1.434916 1.157707 -0.245187 8 8 0 1.977446 -2.179539 0.142673 9 8 0 1.848837 2.245000 0.121362 10 6 0 -1.305616 1.343152 0.311186 11 6 0 -0.841978 0.682116 1.418242 12 6 0 -0.842266 -0.717565 1.427679 13 6 0 -1.311912 -1.385812 0.294352 14 1 0 -1.139315 2.426697 0.214425 15 1 0 -0.323251 1.236336 2.212518 16 1 0 -0.341972 -1.268315 2.240102 17 1 0 -1.156003 -2.472400 0.180266 18 6 0 -2.410183 0.759019 -0.502535 19 1 0 -2.387043 1.159575 -1.551854 20 1 0 -3.378796 1.114402 -0.046403 21 6 0 -2.408507 -0.779701 -0.527120 22 1 0 -2.332036 -1.143177 -1.587696 23 1 0 -3.397844 -1.153277 -0.132113 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2618246 0.8565271 0.6484857 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.4019704361 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\endo\JOH_endo_OST2_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999965 0.007855 -0.000025 -0.003031 Ang= 0.96 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.486974694884E-01 A.U. after 15 cycles NFock= 14 Conv=0.67D-08 -V/T= 0.9990 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 -0.000885924 -0.000137156 -0.008389197 2 6 0.003251565 -0.013876803 0.000275942 3 1 0.000733136 -0.000220999 -0.001706670 4 6 0.000364321 0.012791810 0.005611221 5 1 0.000018514 0.001466692 0.000077124 6 6 0.003178998 0.003407994 -0.003092704 7 6 -0.004480195 -0.002374098 0.008192707 8 8 -0.002799381 -0.001934851 0.002149931 9 8 -0.000805047 0.000917491 -0.000793701 10 6 0.008843837 0.008048635 0.021265186 11 6 -0.007048437 -0.012478959 -0.019745339 12 6 0.003271460 -0.004684497 0.004170801 13 6 0.001912629 0.006722314 -0.002218440 14 1 0.000673316 0.002255048 0.001444941 15 1 -0.001155590 0.000291451 -0.003050892 16 1 0.000076605 0.000381147 0.001047817 17 1 0.000867679 0.001541288 -0.000908730 18 6 0.002751221 -0.008591281 -0.000382046 19 1 -0.000651071 -0.000978776 -0.001573264 20 1 -0.000833867 -0.001007836 0.000906176 21 6 -0.004163808 0.006815195 -0.002009866 22 1 0.000255183 0.000874293 -0.001160510 23 1 -0.003375143 0.000771898 -0.000110488 ------------------------------------------------------------------- Cartesian Forces: Max 0.021265186 RMS 0.005524003 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022807603 RMS 0.002752961 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 12 13 21 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 --- -0.11101 -0.00357 0.00179 0.00324 0.01208 Eigenvalues --- 0.01290 0.01485 0.01703 0.01939 0.02019 Eigenvalues --- 0.02413 0.02465 0.03342 0.03420 0.03605 Eigenvalues --- 0.04195 0.04504 0.04832 0.05025 0.05804 Eigenvalues --- 0.06835 0.07323 0.07484 0.07709 0.08448 Eigenvalues --- 0.08956 0.09299 0.09661 0.10108 0.10883 Eigenvalues --- 0.11141 0.12874 0.13664 0.15022 0.15742 Eigenvalues --- 0.15873 0.20415 0.22375 0.24970 0.25947 Eigenvalues --- 0.26810 0.27611 0.29347 0.32284 0.34308 Eigenvalues --- 0.35305 0.35551 0.35637 0.35781 0.35834 Eigenvalues --- 0.35982 0.36100 0.36779 0.36897 0.37044 Eigenvalues --- 0.38343 0.45191 0.49275 0.55219 0.57938 Eigenvalues --- 0.74685 1.10360 1.211631000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R6 R9 R4 R12 D49 1 0.57796 0.54838 -0.16954 -0.15352 -0.14539 D8 D68 D6 D31 R17 1 -0.13888 0.13624 0.12857 0.12037 -0.11903 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07415 -0.00946 0.00044 -0.11101 2 R2 0.07382 -0.00396 -0.00070 -0.00357 3 R3 -0.00013 -0.00516 0.00061 0.00179 4 R4 -0.00429 -0.16954 -0.00016 0.00324 5 R5 -0.00096 -0.02275 -0.00210 0.01208 6 R6 -0.47038 0.57796 0.00117 0.01290 7 R7 -0.00013 -0.00436 0.00073 0.01485 8 R8 -0.00045 -0.02107 -0.00026 0.01703 9 R9 -0.40321 0.54838 -0.00069 0.01939 10 R10 -0.00032 -0.01451 -0.00068 0.02019 11 R11 -0.00032 -0.01483 0.00223 0.02413 12 R12 -0.00066 -0.15352 0.00075 0.02465 13 R13 -0.00022 0.00079 -0.00044 0.03342 14 R14 -0.00115 -0.02804 0.00148 0.03420 15 R15 -0.10111 0.08448 0.00277 0.03605 16 R16 -0.00029 0.00364 0.00353 0.04195 17 R17 0.00157 -0.11903 0.00063 0.04504 18 R18 -0.00033 0.00633 -0.00016 0.04832 19 R19 -0.00025 0.00058 0.00122 0.05025 20 R20 0.00541 -0.02925 0.00142 0.05804 21 R21 -0.00042 0.00393 0.00035 0.06835 22 R22 -0.00049 0.00584 -0.00016 0.07323 23 R23 -0.10851 -0.00582 0.00121 0.07484 24 R24 -0.00042 0.00357 -0.00018 0.07709 25 R25 -0.00050 0.00702 0.00044 0.08448 26 A1 0.08303 -0.03865 0.00043 0.08956 27 A2 0.06990 0.03251 0.00104 0.09299 28 A3 -0.16345 0.01415 0.00207 0.09661 29 A4 0.02308 -0.07464 -0.00069 0.10108 30 A5 0.04929 0.01847 -0.00081 0.10883 31 A6 0.00999 -0.00715 0.00063 0.11141 32 A7 0.03726 -0.04623 0.00138 0.12874 33 A8 0.07808 0.03169 -0.00086 0.13664 34 A9 0.04524 0.02270 -0.00114 0.15022 35 A10 0.06649 -0.03294 -0.00003 0.15742 36 A11 -0.17070 0.01145 0.00043 0.15873 37 A12 -0.00923 -0.05676 -0.00022 0.20415 38 A13 0.02069 -0.03531 -0.00282 0.22375 39 A14 -0.06677 -0.00398 -0.00019 0.24970 40 A15 0.06197 -0.00688 -0.00055 0.25947 41 A16 -0.00060 0.00970 -0.00966 0.26810 42 A17 -0.06503 -0.00261 0.00322 0.27611 43 A18 0.06476 -0.01098 0.00073 0.29347 44 A19 0.00447 0.01378 0.01437 0.32284 45 A20 0.00494 -0.03900 -0.00962 0.34308 46 A21 0.01317 -0.02644 -0.00486 0.35305 47 A22 0.00276 -0.04898 -0.00200 0.35551 48 A23 0.02596 0.01150 0.00008 0.35637 49 A24 -0.06521 0.03558 -0.00004 0.35781 50 A25 0.03116 -0.00493 -0.00289 0.35834 51 A26 0.02721 0.01476 -0.00079 0.35982 52 A27 -0.00508 0.00565 -0.00766 0.36100 53 A28 -0.02343 -0.02575 -0.00196 0.36779 54 A29 0.02984 0.01158 0.00474 0.36897 55 A30 -0.02400 -0.02702 0.00222 0.37044 56 A31 -0.00714 0.01011 -0.00103 0.38343 57 A32 -0.02514 -0.02408 0.00592 0.45191 58 A33 0.06990 -0.05537 0.02337 0.49275 59 A34 -0.02160 -0.03669 0.00399 0.55219 60 A35 0.03090 0.01613 -0.00068 0.57938 61 A36 -0.07346 0.02655 -0.00457 0.74685 62 A37 0.03399 -0.00119 -0.00048 1.10360 63 A38 0.00045 0.01286 0.00119 1.21163 64 A39 -0.00144 -0.01350 0.000001000.00000 65 A40 0.02289 0.01164 0.000001000.00000 66 A41 -0.00009 -0.00145 0.000001000.00000 67 A42 -0.01877 0.00258 0.000001000.00000 68 A43 -0.00395 -0.01406 0.000001000.00000 69 A44 0.03001 0.00491 0.000001000.00000 70 A45 -0.00327 0.01130 0.000001000.00000 71 A46 -0.00217 -0.00692 0.000001000.00000 72 A47 -0.01973 0.00658 0.000001000.00000 73 A48 -0.00735 -0.01404 0.000001000.00000 74 A49 0.00100 -0.00274 0.000001000.00000 75 D1 -0.25199 0.01638 0.000001000.00000 76 D2 -0.14319 0.03959 0.000001000.00000 77 D3 0.25247 -0.01986 0.000001000.00000 78 D4 0.14527 -0.02510 0.000001000.00000 79 D5 0.00498 -0.00285 0.000001000.00000 80 D6 -0.14273 0.12857 0.000001000.00000 81 D7 -0.07057 0.08427 0.000001000.00000 82 D8 0.14508 -0.13888 0.000001000.00000 83 D9 -0.00262 -0.00746 0.000001000.00000 84 D10 0.06953 -0.05176 0.000001000.00000 85 D11 0.07853 -0.09166 0.000001000.00000 86 D12 -0.06917 0.03977 0.000001000.00000 87 D13 0.00298 -0.00453 0.000001000.00000 88 D14 -0.10104 -0.11384 0.000001000.00000 89 D15 0.03594 -0.10799 0.000001000.00000 90 D16 -0.15741 0.02037 0.000001000.00000 91 D17 -0.02042 0.02622 0.000001000.00000 92 D18 -0.11804 -0.00010 0.000001000.00000 93 D19 0.01894 0.00575 0.000001000.00000 94 D20 0.05249 0.01334 0.000001000.00000 95 D21 0.08311 0.01091 0.000001000.00000 96 D22 0.11764 -0.00799 0.000001000.00000 97 D23 -0.03464 0.01014 0.000001000.00000 98 D24 -0.00401 0.00772 0.000001000.00000 99 D25 0.03052 -0.01118 0.000001000.00000 100 D26 -0.10621 0.01074 0.000001000.00000 101 D27 -0.07559 0.00832 0.000001000.00000 102 D28 -0.04106 -0.01058 0.000001000.00000 103 D29 0.15708 -0.00788 0.000001000.00000 104 D30 0.02087 -0.03797 0.000001000.00000 105 D31 0.10371 0.12037 0.000001000.00000 106 D32 -0.03250 0.09027 0.000001000.00000 107 D33 0.05725 0.03512 0.000001000.00000 108 D34 -0.07896 0.00502 0.000001000.00000 109 D35 0.04295 -0.00142 0.000001000.00000 110 D36 0.00313 -0.00218 0.000001000.00000 111 D37 -0.03938 0.01570 0.000001000.00000 112 D38 -0.04876 -0.00889 0.000001000.00000 113 D39 -0.08859 -0.00965 0.000001000.00000 114 D40 -0.13109 0.00823 0.000001000.00000 115 D41 0.12760 -0.00394 0.000001000.00000 116 D42 0.08777 -0.00470 0.000001000.00000 117 D43 0.04527 0.01318 0.000001000.00000 118 D44 0.02520 -0.03482 0.000001000.00000 119 D45 0.01456 -0.07147 0.000001000.00000 120 D46 0.00051 0.01721 0.000001000.00000 121 D47 -0.01014 -0.01944 0.000001000.00000 122 D48 0.01815 -0.10874 0.000001000.00000 123 D49 0.00750 -0.14539 0.000001000.00000 124 D50 -0.01153 0.01191 0.000001000.00000 125 D51 -0.01084 0.01460 0.000001000.00000 126 D52 -0.01877 0.03428 0.000001000.00000 127 D53 -0.00695 0.08063 0.000001000.00000 128 D54 -0.00625 0.08332 0.000001000.00000 129 D55 -0.01418 0.10300 0.000001000.00000 130 D56 0.01048 -0.04485 0.000001000.00000 131 D57 0.01118 -0.04217 0.000001000.00000 132 D58 0.00325 -0.02249 0.000001000.00000 133 D59 0.00235 0.00640 0.000001000.00000 134 D60 -0.00717 -0.02923 0.000001000.00000 135 D61 0.01109 0.03977 0.000001000.00000 136 D62 0.00157 0.00414 0.000001000.00000 137 D63 -0.07310 0.04462 0.000001000.00000 138 D64 0.00069 -0.03219 0.000001000.00000 139 D65 -0.01911 0.09684 0.000001000.00000 140 D66 -0.06192 0.08403 0.000001000.00000 141 D67 0.01187 0.00721 0.000001000.00000 142 D68 -0.00793 0.13624 0.000001000.00000 143 D69 0.07157 -0.04937 0.000001000.00000 144 D70 0.06474 -0.02887 0.000001000.00000 145 D71 0.06296 -0.02987 0.000001000.00000 146 D72 0.01575 -0.09441 0.000001000.00000 147 D73 0.00892 -0.07391 0.000001000.00000 148 D74 0.00713 -0.07491 0.000001000.00000 149 D75 -0.00272 0.03280 0.000001000.00000 150 D76 -0.00954 0.05330 0.000001000.00000 151 D77 -0.01133 0.05230 0.000001000.00000 152 D78 -0.00175 -0.00624 0.000001000.00000 153 D79 -0.00402 -0.02936 0.000001000.00000 154 D80 0.00999 -0.02175 0.000001000.00000 155 D81 0.00120 0.02144 0.000001000.00000 156 D82 -0.00108 -0.00168 0.000001000.00000 157 D83 0.01293 0.00593 0.000001000.00000 158 D84 -0.01166 0.01309 0.000001000.00000 159 D85 -0.01393 -0.01003 0.000001000.00000 160 D86 0.00008 -0.00242 0.000001000.00000 RFO step: Lambda0=1.729667475D-06 Lambda=-4.69705834D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04875125 RMS(Int)= 0.00451869 Iteration 2 RMS(Cart)= 0.00485873 RMS(Int)= 0.00096201 Iteration 3 RMS(Cart)= 0.00004938 RMS(Int)= 0.00096089 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00096089 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66264 -0.00003 0.00000 -0.00441 -0.00405 2.65859 R2 2.66212 0.00015 0.00000 0.00134 0.00099 2.66311 R3 2.06676 -0.00115 0.00000 -0.00149 -0.00149 2.06527 R4 2.68563 -0.01299 0.00000 0.00098 0.00077 2.68640 R5 2.80700 0.00301 0.00000 -0.00508 -0.00566 2.80134 R6 4.09023 0.00146 0.00000 -0.02183 -0.02203 4.06820 R7 2.06744 -0.00083 0.00000 -0.00125 -0.00125 2.06619 R8 2.80935 0.00259 0.00000 -0.00052 0.00005 2.80940 R9 4.09221 0.00159 0.00000 -0.09393 -0.09385 3.99837 R10 2.30444 0.00187 0.00000 0.00223 0.00223 2.30668 R11 2.30507 0.00134 0.00000 0.00145 0.00145 2.30652 R12 2.58934 0.02281 0.00000 0.02688 0.02661 2.61595 R13 2.07963 0.00222 0.00000 0.00275 0.00275 2.08238 R14 2.81780 -0.00203 0.00000 0.00620 0.00610 2.82389 R15 2.64507 -0.00322 0.00000 -0.01416 -0.01441 2.63067 R16 2.07622 0.00291 0.00000 0.00093 0.00093 2.07714 R17 2.63991 -0.00618 0.00000 0.00782 0.00786 2.64777 R18 2.08183 -0.00102 0.00000 -0.00114 -0.00114 2.08070 R19 2.08556 -0.00170 0.00000 0.00135 0.00135 2.08690 R20 2.83125 -0.00538 0.00000 0.00179 0.00224 2.83349 R21 2.12294 -0.00177 0.00000 0.00331 0.00331 2.12624 R22 2.13176 -0.00141 0.00000 -0.00287 -0.00287 2.12889 R23 2.90813 -0.01042 0.00000 -0.01495 -0.01451 2.89362 R24 2.12355 -0.00141 0.00000 0.00111 0.00111 2.12466 R25 2.13328 -0.00322 0.00000 -0.00088 -0.00088 2.13240 A1 1.89047 -0.00453 0.00000 0.00662 0.00036 1.89083 A2 2.19460 -0.00058 0.00000 0.02903 0.02736 2.22196 A3 2.10976 0.00000 0.00000 0.00865 0.00871 2.11847 A4 1.56563 -0.00080 0.00000 -0.08087 -0.08034 1.48529 A5 1.86700 0.00025 0.00000 0.00355 0.00108 1.86809 A6 1.88266 0.00014 0.00000 -0.01309 -0.01323 1.86943 A7 1.72115 0.00151 0.00000 0.01979 0.02108 1.74223 A8 2.20475 -0.00207 0.00000 0.00795 0.00808 2.21283 A9 1.86328 0.00143 0.00000 0.00041 -0.00097 1.86231 A10 1.87199 0.00146 0.00000 0.01459 0.01372 1.88571 A11 2.09313 0.00072 0.00000 0.00593 0.00667 2.09980 A12 1.52605 0.00037 0.00000 0.01483 0.01464 1.54069 A13 1.79946 -0.00228 0.00000 -0.06223 -0.06112 1.73834 A14 1.89624 0.00137 0.00000 0.01030 0.00590 1.90214 A15 2.03054 -0.00105 0.00000 0.00214 0.00273 2.03326 A16 2.35538 -0.00026 0.00000 -0.00881 -0.00820 2.34718 A17 1.89276 0.00200 0.00000 0.01329 0.00823 1.90099 A18 2.03291 -0.00163 0.00000 -0.00558 -0.00305 2.02986 A19 2.35688 -0.00030 0.00000 -0.00774 -0.00521 2.35167 A20 1.67999 -0.00018 0.00000 -0.01122 -0.01137 1.66862 A21 1.70494 0.00055 0.00000 -0.00230 -0.00187 1.70307 A22 1.65159 -0.00055 0.00000 0.02018 0.01982 1.67141 A23 2.08852 0.00109 0.00000 0.00529 0.00501 2.09353 A24 2.09736 -0.00129 0.00000 0.00262 0.00267 2.10003 A25 2.03719 0.00026 0.00000 -0.01024 -0.00995 2.02724 A26 2.08036 -0.00569 0.00000 -0.01433 -0.01397 2.06639 A27 2.09495 0.00426 0.00000 0.00179 0.00157 2.09652 A28 2.09399 0.00138 0.00000 0.01308 0.01287 2.10687 A29 2.06342 0.00099 0.00000 -0.00177 -0.00217 2.06125 A30 2.09994 -0.00036 0.00000 0.00163 0.00006 2.10000 A31 2.10808 -0.00064 0.00000 -0.01197 -0.01320 2.09488 A32 1.66493 0.00262 0.00000 0.02855 0.02893 1.69386 A33 1.70174 0.00071 0.00000 0.03956 0.04009 1.74184 A34 1.66130 -0.00281 0.00000 0.01062 0.01011 1.67140 A35 2.10289 -0.00263 0.00000 -0.01671 -0.01859 2.08430 A36 2.09135 0.00289 0.00000 -0.00295 -0.00362 2.08773 A37 2.03200 -0.00046 0.00000 -0.00855 -0.00951 2.02248 A38 1.93348 -0.00013 0.00000 -0.01561 -0.01541 1.91808 A39 1.86710 0.00123 0.00000 0.01333 0.01334 1.88043 A40 1.98188 -0.00120 0.00000 -0.00094 -0.00149 1.98039 A41 1.85775 -0.00001 0.00000 -0.00684 -0.00684 1.85091 A42 1.91938 0.00011 0.00000 -0.00095 -0.00092 1.91845 A43 1.89905 0.00012 0.00000 0.01160 0.01167 1.91072 A44 1.97854 0.00403 0.00000 -0.00753 -0.00738 1.97116 A45 1.91433 -0.00048 0.00000 0.01279 0.01269 1.92702 A46 1.89201 -0.00227 0.00000 -0.01185 -0.01178 1.88023 A47 1.91619 -0.00210 0.00000 0.00164 0.00168 1.91786 A48 1.90111 -0.00026 0.00000 0.01214 0.01196 1.91307 A49 1.85755 0.00091 0.00000 -0.00742 -0.00737 1.85018 D1 0.14277 -0.00217 0.00000 -0.17120 -0.17092 -0.02814 D2 -2.95745 -0.00341 0.00000 -0.24389 -0.24414 3.08160 D3 -0.16868 0.00320 0.00000 0.19020 0.19009 0.02141 D4 3.00543 0.00122 0.00000 0.19101 0.19102 -3.08673 D5 -0.01546 0.00040 0.00000 0.08691 0.08757 0.07212 D6 2.60662 0.00098 0.00000 0.11619 0.11692 2.72354 D7 -1.75733 -0.00034 0.00000 0.05218 0.05317 -1.70416 D8 -2.66372 0.00102 0.00000 0.00173 0.00162 -2.66210 D9 -0.04163 0.00161 0.00000 0.03102 0.03097 -0.01067 D10 1.87760 0.00028 0.00000 -0.03300 -0.03279 1.84481 D11 1.78261 -0.00084 0.00000 -0.01674 -0.01715 1.76546 D12 -1.87849 -0.00025 0.00000 0.01255 0.01220 -1.86629 D13 0.04074 -0.00158 0.00000 -0.05147 -0.05156 -0.01081 D14 -2.54715 -0.00180 0.00000 -0.22340 -0.22251 -2.76966 D15 0.55324 0.00068 0.00000 -0.22421 -0.22353 0.32971 D16 0.13006 -0.00259 0.00000 -0.13617 -0.13620 -0.00613 D17 -3.05273 -0.00011 0.00000 -0.13699 -0.13722 3.09324 D18 2.08062 -0.00177 0.00000 -0.14165 -0.14197 1.93865 D19 -1.10218 0.00071 0.00000 -0.14246 -0.14299 -1.24516 D20 -3.08394 -0.00068 0.00000 0.04906 0.05001 -3.03393 D21 -0.96959 0.00052 0.00000 0.05152 0.05229 -0.91730 D22 1.08615 0.00076 0.00000 0.04462 0.04572 1.13186 D23 0.96977 0.00023 0.00000 0.05357 0.05248 1.02225 D24 3.08412 0.00143 0.00000 0.05603 0.05476 3.13887 D25 -1.14333 0.00167 0.00000 0.04913 0.04818 -1.09515 D26 -0.96825 -0.00069 0.00000 0.04547 0.04676 -0.92149 D27 1.14610 0.00050 0.00000 0.04793 0.04904 1.19514 D28 -3.08135 0.00075 0.00000 0.04103 0.04247 -3.03888 D29 -0.06010 0.00005 0.00000 0.08407 0.08425 0.02415 D30 3.02909 0.00160 0.00000 0.17668 0.17661 -3.07749 D31 2.60177 -0.00042 0.00000 0.11198 0.11202 2.71378 D32 -0.59223 0.00112 0.00000 0.20459 0.20438 -0.38785 D33 -2.02955 -0.00114 0.00000 0.09414 0.09450 -1.93506 D34 1.05964 0.00040 0.00000 0.18675 0.18685 1.24649 D35 -1.03329 -0.00339 0.00000 0.04226 0.04264 -0.99064 D36 3.12471 -0.00138 0.00000 0.04571 0.04588 -3.11259 D37 1.07292 -0.00048 0.00000 0.04560 0.04591 1.11883 D38 3.02687 -0.00158 0.00000 0.02589 0.02579 3.05266 D39 0.90168 0.00042 0.00000 0.02933 0.02903 0.93071 D40 -1.15011 0.00132 0.00000 0.02923 0.02906 -1.12105 D41 0.92978 -0.00223 0.00000 0.02136 0.02041 0.95019 D42 -1.19541 -0.00022 0.00000 0.02480 0.02365 -1.17176 D43 3.03598 0.00068 0.00000 0.02470 0.02368 3.05966 D44 -1.15413 0.00074 0.00000 -0.01819 -0.01753 -1.17166 D45 1.80922 0.00053 0.00000 -0.01346 -0.01319 1.79603 D46 -2.94395 -0.00006 0.00000 -0.00993 -0.00956 -2.95352 D47 0.01940 -0.00026 0.00000 -0.00520 -0.00523 0.01417 D48 0.57496 -0.00028 0.00000 -0.00075 -0.00061 0.57435 D49 -2.74487 -0.00048 0.00000 0.00398 0.00372 -2.74114 D50 -0.98665 -0.00001 0.00000 0.00483 0.00464 -0.98201 D51 -3.00457 -0.00063 0.00000 0.01353 0.01335 -2.99122 D52 1.18331 -0.00088 0.00000 -0.00943 -0.00960 1.17371 D53 -2.73186 0.00078 0.00000 0.00529 0.00541 -2.72645 D54 1.53341 0.00015 0.00000 0.01399 0.01412 1.54753 D55 -0.56190 -0.00010 0.00000 -0.00898 -0.00883 -0.57073 D56 0.77632 0.00037 0.00000 0.01104 0.01102 0.78733 D57 -1.24160 -0.00025 0.00000 0.01975 0.01973 -1.22187 D58 2.94628 -0.00050 0.00000 -0.00322 -0.00322 2.94305 D59 0.00680 -0.00015 0.00000 0.02887 0.02872 0.03552 D60 2.98564 -0.00028 0.00000 -0.05551 -0.05621 2.92943 D61 -2.95665 -0.00025 0.00000 0.02531 0.02555 -2.93110 D62 0.02218 -0.00038 0.00000 -0.05907 -0.05937 -0.03719 D63 1.15968 -0.00111 0.00000 -0.02233 -0.02279 1.13689 D64 2.93977 0.00078 0.00000 0.03845 0.03783 2.97761 D65 -0.57056 0.00007 0.00000 -0.05119 -0.05118 -0.62174 D66 -1.81837 -0.00101 0.00000 0.06113 0.06060 -1.75777 D67 -0.03827 0.00088 0.00000 0.12192 0.12122 0.08295 D68 2.73458 0.00017 0.00000 0.03227 0.03220 2.76679 D69 -1.20467 -0.00013 0.00000 0.00259 0.00250 -1.20218 D70 0.94394 -0.00037 0.00000 0.00895 0.00892 0.95286 D71 2.96546 -0.00081 0.00000 0.00043 0.00033 2.96579 D72 0.52764 0.00179 0.00000 0.04170 0.04163 0.56928 D73 2.67626 0.00155 0.00000 0.04806 0.04806 2.72432 D74 -1.58541 0.00111 0.00000 0.03954 0.03947 -1.54594 D75 -2.96816 0.00062 0.00000 -0.04616 -0.04627 -3.01442 D76 -0.81954 0.00039 0.00000 -0.03979 -0.03984 -0.85939 D77 1.20197 -0.00006 0.00000 -0.04832 -0.04843 1.15354 D78 0.01970 0.00110 0.00000 -0.01205 -0.01214 0.00756 D79 -2.12789 0.00044 0.00000 -0.02456 -0.02464 -2.15253 D80 2.12763 0.00066 0.00000 -0.02348 -0.02356 2.10406 D81 2.19727 0.00011 0.00000 -0.03412 -0.03419 2.16308 D82 0.04968 -0.00055 0.00000 -0.04662 -0.04669 0.00299 D83 -1.97799 -0.00032 0.00000 -0.04555 -0.04562 -2.02361 D84 -2.05740 0.00023 0.00000 -0.03623 -0.03625 -2.09364 D85 2.07819 -0.00043 0.00000 -0.04873 -0.04874 2.02945 D86 0.05053 -0.00020 0.00000 -0.04766 -0.04767 0.00286 Item Value Threshold Converged? Maximum Force 0.022808 0.000450 NO RMS Force 0.002753 0.000300 NO Maximum Displacement 0.324165 0.001800 NO RMS Displacement 0.049402 0.001200 NO Predicted change in Energy=-3.794623D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.043923 -0.062140 -0.446004 2 6 0 -0.263687 0.691252 0.896147 3 1 0 0.152545 1.358089 1.655418 4 6 0 -0.210079 -0.729147 0.874001 5 1 0 0.203608 -1.380893 1.648321 6 6 0 -1.352092 -1.186858 0.039438 7 6 0 -1.423998 1.094996 0.066574 8 8 0 -1.806965 -2.278438 -0.263064 9 8 0 -1.947663 2.160200 -0.217817 10 6 0 1.342559 1.405162 -0.346771 11 6 0 0.920891 0.759818 -1.496559 12 6 0 0.965659 -0.631166 -1.529302 13 6 0 1.395201 -1.304931 -0.378336 14 1 0 1.155201 2.483771 -0.221092 15 1 0 0.411283 1.323965 -2.290428 16 1 0 0.459326 -1.184802 -2.335182 17 1 0 1.292628 -2.403080 -0.322496 18 6 0 2.442713 0.826715 0.482755 19 1 0 2.362535 1.201835 1.540507 20 1 0 3.418521 1.224476 0.084353 21 6 0 2.473382 -0.704186 0.473067 22 1 0 2.405429 -1.094716 1.525192 23 1 0 3.466241 -1.060569 0.072378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.353340 0.000000 3 H 3.355219 1.092892 0.000000 4 C 2.355906 1.421582 2.258021 0.000000 5 H 3.343158 2.253423 2.739467 1.093382 0.000000 6 C 1.406867 2.333639 3.369284 1.486670 2.246410 7 C 1.409257 1.482404 2.253693 2.335173 3.358728 8 O 2.236424 3.541827 4.554622 2.498653 2.915714 9 O 2.236097 2.496898 2.926305 3.543950 4.544203 10 C 3.692030 2.152799 2.329616 2.907962 3.611054 11 C 3.251062 2.670763 3.298976 3.019216 3.871358 12 C 3.248832 3.023720 3.841969 2.677279 3.352626 13 C 3.657415 2.891533 3.573796 2.115845 2.352233 14 H 4.094708 2.544522 2.407024 3.658696 4.397256 15 H 3.369157 3.318158 3.954466 3.822952 4.782586 16 H 3.331008 3.805760 4.741866 3.309770 3.996516 17 H 4.077722 3.671797 4.399809 2.547898 2.472842 18 C 4.667178 2.741140 2.627235 3.100175 3.353456 19 H 4.996072 2.751898 2.218485 3.285006 3.367948 20 H 5.636927 3.808149 3.626664 4.196060 4.423755 21 C 4.654348 3.101256 3.322230 2.713362 2.644055 22 H 4.974793 3.272547 3.332971 2.720032 2.223752 23 H 5.623832 4.202361 4.397328 3.777270 3.637440 6 7 8 9 10 6 C 0.000000 7 C 2.283148 0.000000 8 O 1.220641 3.411068 0.000000 9 O 3.409352 1.220558 4.441098 0.000000 10 C 3.758840 2.814409 4.847208 3.378205 0.000000 11 C 3.363821 2.837999 4.265408 3.438729 1.384300 12 C 2.853368 3.352151 3.464724 4.242542 2.384757 13 C 2.781384 3.729005 3.348862 4.817431 2.710788 14 H 4.452854 2.943419 5.608460 3.119691 1.101951 15 H 3.852532 2.996021 4.691283 3.249558 2.156772 16 H 2.986647 3.809569 3.259722 4.633127 3.382571 17 H 2.933383 4.446118 3.102667 5.597674 3.808647 18 C 4.318744 3.898286 5.315824 4.641592 1.494340 19 H 4.664496 4.064693 5.722753 4.752681 2.154881 20 H 5.345587 4.844282 6.300541 5.455530 2.127941 21 C 3.880111 4.311828 4.619690 5.312971 2.529870 22 H 4.041648 4.646173 4.726873 5.708062 3.298990 23 H 4.820100 5.344243 5.422401 6.306181 3.281088 11 12 13 14 15 11 C 0.000000 12 C 1.392089 0.000000 13 C 2.395534 1.401138 0.000000 14 H 2.157251 3.383810 3.799551 0.000000 15 H 1.099177 2.170065 3.396364 2.486104 0.000000 16 H 2.167458 1.101058 2.172450 4.290926 2.509626 17 H 3.394191 2.168632 1.104341 4.889834 4.305855 18 C 2.497619 2.890584 2.526395 2.213350 3.473399 19 H 3.390795 3.838604 3.301753 2.490833 4.300972 20 H 2.992214 3.473301 3.271973 2.608014 3.833139 21 C 2.903956 2.507596 1.499418 3.518881 4.000318 22 H 3.843713 3.408482 2.165218 4.173505 4.938177 23 H 3.500597 3.000445 2.133556 4.241388 4.538901 16 17 18 19 20 16 H 0.000000 17 H 2.495896 0.000000 18 C 3.990086 3.521747 0.000000 19 H 4.933478 4.196534 1.125160 0.000000 20 H 4.518362 4.224229 1.126561 1.798890 0.000000 21 C 3.489079 2.216606 1.531239 2.187380 2.182687 22 H 4.324109 2.522716 2.186313 2.297003 2.912220 23 H 3.854000 2.585122 2.185832 2.914111 2.285575 21 22 23 21 C 0.000000 22 H 1.124322 0.000000 23 H 1.128419 1.799209 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 2.128315 0.006204 0.228281 2 6 0 0.264941 0.704966 -1.027815 3 1 0 -0.207619 1.361433 -1.762765 4 6 0 0.261699 -0.716547 -1.014164 5 1 0 -0.163231 -1.377650 -1.774335 6 6 0 1.454979 -1.139069 -0.234584 7 6 0 1.446372 1.144027 -0.247450 8 8 0 1.960494 -2.215876 0.039104 9 8 0 1.944912 2.225160 0.021569 10 6 0 -1.308103 1.354626 0.290524 11 6 0 -0.813452 0.717452 1.415520 12 6 0 -0.808417 -0.674420 1.439589 13 6 0 -1.265203 -1.355791 0.303689 14 1 0 -1.164078 2.439878 0.164903 15 1 0 -0.288843 1.294251 2.190296 16 1 0 -0.247751 -1.214886 2.217971 17 1 0 -1.127173 -2.449315 0.234969 18 6 0 -2.423407 0.743079 -0.493796 19 1 0 -2.403533 1.127208 -1.551167 20 1 0 -3.393699 1.104001 -0.049489 21 6 0 -2.400468 -0.787988 -0.494452 22 1 0 -2.365977 -1.169487 -1.551508 23 1 0 -3.361509 -1.181344 -0.052866 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2625578 0.8667571 0.6535973 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.4708670626 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\endo\JOH_endo_OST2_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 0.003579 -0.004033 0.004412 Ang= 0.80 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.501679956034E-01 A.U. after 15 cycles NFock= 14 Conv=0.68D-08 -V/T= 0.9989 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 -0.002748534 0.000316004 -0.002722321 2 6 0.009611564 -0.007162651 -0.002027017 3 1 -0.004171822 -0.002325059 0.003572160 4 6 0.005065128 0.006936979 -0.001333532 5 1 -0.001866371 0.001651521 0.002381142 6 6 -0.002679877 0.000336003 0.003147868 7 6 -0.003264136 -0.001104989 0.003199190 8 8 0.000176190 -0.000046000 -0.001735131 9 8 0.000135784 0.000450586 -0.001690254 10 6 0.004905740 0.003830060 0.013069772 11 6 -0.001323422 -0.004451528 -0.010895101 12 6 -0.004020235 -0.003824275 0.003753950 13 6 0.004753764 0.003406956 0.001141019 14 1 0.000780750 0.001074624 -0.000128063 15 1 -0.000281311 0.000058524 -0.002261535 16 1 0.002489869 -0.000068447 -0.001539523 17 1 -0.000700253 0.001333827 0.000764652 18 6 -0.000629998 -0.003700786 0.000364734 19 1 -0.000139988 -0.001156497 -0.001566751 20 1 -0.000879707 -0.001110839 -0.000411146 21 6 -0.002371047 0.003165098 -0.003345063 22 1 -0.000782869 0.000661891 -0.001789146 23 1 -0.002059220 0.001728998 0.000050096 ------------------------------------------------------------------- Cartesian Forces: Max 0.013069772 RMS 0.003485892 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012061114 RMS 0.001744328 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 13 14 20 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 --- -0.11025 -0.00588 0.00360 0.00809 0.01272 Eigenvalues --- 0.01335 0.01459 0.01718 0.01907 0.02156 Eigenvalues --- 0.02378 0.02494 0.03279 0.03405 0.03586 Eigenvalues --- 0.04233 0.04569 0.04818 0.05049 0.05830 Eigenvalues --- 0.06902 0.07263 0.07511 0.07716 0.08418 Eigenvalues --- 0.08936 0.09261 0.09657 0.10184 0.10771 Eigenvalues --- 0.11060 0.12842 0.13480 0.14808 0.15560 Eigenvalues --- 0.15815 0.20409 0.22428 0.24974 0.25949 Eigenvalues --- 0.27175 0.27656 0.29403 0.32928 0.34599 Eigenvalues --- 0.35378 0.35574 0.35646 0.35782 0.35845 Eigenvalues --- 0.35986 0.36286 0.36859 0.37013 0.37127 Eigenvalues --- 0.38521 0.45320 0.49794 0.55209 0.58068 Eigenvalues --- 0.74720 1.10361 1.211641000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R6 R9 R4 R12 D49 1 0.58040 0.55160 -0.17289 -0.14783 -0.14557 D8 D68 D6 R17 D31 1 -0.13492 0.13440 0.12694 -0.12075 0.11946 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07086 -0.00952 -0.00134 -0.11025 2 R2 0.07057 -0.00402 -0.00208 -0.00588 3 R3 -0.00106 -0.00517 -0.00021 0.00360 4 R4 0.00249 -0.17289 0.00161 0.00809 5 R5 0.00127 -0.02052 0.00069 0.01272 6 R6 -0.49116 0.58040 -0.00291 0.01335 7 R7 -0.00111 -0.00420 -0.00070 0.01459 8 R8 0.00051 -0.01919 -0.00037 0.01718 9 R9 -0.42709 0.55160 -0.00229 0.01907 10 R10 -0.00300 -0.01450 -0.00193 0.02156 11 R11 -0.00299 -0.01469 0.00012 0.02378 12 R12 0.00847 -0.14783 -0.00167 0.02494 13 R13 -0.00213 0.00079 -0.00205 0.03279 14 R14 0.00568 -0.03117 0.00032 0.03405 15 R15 -0.10384 0.08604 -0.00090 0.03586 16 R16 -0.00270 0.00422 0.00308 0.04233 17 R17 0.01039 -0.12075 0.00070 0.04569 18 R18 -0.00288 0.00636 0.00006 0.04818 19 R19 -0.00236 -0.00008 0.00201 0.05049 20 R20 0.00916 -0.03189 0.00277 0.05830 21 R21 -0.00394 0.00301 0.00038 0.06902 22 R22 -0.00431 0.00555 -0.00007 0.07263 23 R23 -0.09731 -0.01039 -0.00018 0.07511 24 R24 -0.00386 0.00262 0.00002 0.07716 25 R25 -0.00449 0.00620 -0.00003 0.08418 26 A1 0.06216 -0.03962 0.00197 0.08936 27 A2 0.06518 0.02436 0.00074 0.09261 28 A3 -0.15075 0.00694 0.00089 0.09657 29 A4 0.03767 -0.06715 0.00076 0.10184 30 A5 0.03901 0.01905 -0.00165 0.10771 31 A6 0.01169 -0.00638 -0.00012 0.11060 32 A7 0.04683 -0.04709 0.00077 0.12842 33 A8 0.06651 0.03099 0.00050 0.13480 34 A9 0.03864 0.02252 0.00023 0.14808 35 A10 0.06566 -0.03315 0.00026 0.15560 36 A11 -0.15977 0.00776 0.00097 0.15815 37 A12 0.00163 -0.05744 -0.00040 0.20409 38 A13 0.02719 -0.03264 -0.00122 0.22428 39 A14 -0.07351 -0.00141 0.00010 0.24974 40 A15 0.07152 -0.00796 -0.00075 0.25949 41 A16 0.00588 0.01037 -0.00554 0.27175 42 A17 -0.07302 -0.00003 0.00207 0.27656 43 A18 0.07136 -0.01268 0.00044 0.29403 44 A19 0.00562 0.01309 0.00861 0.32928 45 A20 0.01516 -0.03739 0.00695 0.34599 46 A21 0.02178 -0.02492 -0.00320 0.35378 47 A22 0.00878 -0.05134 -0.00213 0.35574 48 A23 0.02099 0.01185 -0.00074 0.35646 49 A24 -0.06792 0.03489 -0.00019 0.35782 50 A25 0.02947 -0.00411 -0.00159 0.35845 51 A26 0.02302 0.01489 -0.00007 0.35986 52 A27 -0.00386 0.00670 -0.00673 0.36286 53 A28 -0.01921 -0.02736 -0.00029 0.36859 54 A29 0.02687 0.01045 0.00293 0.37013 55 A30 -0.01979 -0.02688 0.00707 0.37127 56 A31 -0.00641 0.00974 -0.00200 0.38521 57 A32 -0.01487 -0.02551 -0.00218 0.45320 58 A33 0.07368 -0.05705 0.01116 0.49794 59 A34 -0.01406 -0.03707 0.00166 0.55209 60 A35 0.02237 0.02111 0.00007 0.58068 61 A36 -0.07424 0.02974 -0.00127 0.74720 62 A37 0.03145 0.00209 0.00018 1.10361 63 A38 0.00035 0.01294 0.00041 1.21164 64 A39 -0.00144 -0.01351 0.000001000.00000 65 A40 0.01917 0.01175 0.000001000.00000 66 A41 0.00165 -0.00086 0.000001000.00000 67 A42 -0.01741 0.00252 0.000001000.00000 68 A43 -0.00311 -0.01419 0.000001000.00000 69 A44 0.02401 0.00866 0.000001000.00000 70 A45 -0.00387 0.00985 0.000001000.00000 71 A46 -0.00032 -0.00798 0.000001000.00000 72 A47 -0.01748 0.00542 0.000001000.00000 73 A48 -0.00569 -0.01525 0.000001000.00000 74 A49 0.00234 -0.00196 0.000001000.00000 75 D1 -0.23382 0.01924 0.000001000.00000 76 D2 -0.13098 0.04607 0.000001000.00000 77 D3 0.23378 -0.02182 0.000001000.00000 78 D4 0.13473 -0.03163 0.000001000.00000 79 D5 0.00353 -0.00323 0.000001000.00000 80 D6 -0.15972 0.12694 0.000001000.00000 81 D7 -0.08575 0.08622 0.000001000.00000 82 D8 0.16244 -0.13492 0.000001000.00000 83 D9 -0.00082 -0.00474 0.000001000.00000 84 D10 0.07315 -0.04547 0.000001000.00000 85 D11 0.08903 -0.08721 0.000001000.00000 86 D12 -0.07423 0.04296 0.000001000.00000 87 D13 -0.00026 0.00224 0.000001000.00000 88 D14 -0.05226 -0.11083 0.000001000.00000 89 D15 0.07406 -0.09926 0.000001000.00000 90 D16 -0.14227 0.01607 0.000001000.00000 91 D17 -0.01596 0.02764 0.000001000.00000 92 D18 -0.09899 -0.00375 0.000001000.00000 93 D19 0.02732 0.00781 0.000001000.00000 94 D20 0.04476 0.01138 0.000001000.00000 95 D21 0.07385 0.01063 0.000001000.00000 96 D22 0.10982 -0.00851 0.000001000.00000 97 D23 -0.03761 0.00818 0.000001000.00000 98 D24 -0.00852 0.00743 0.000001000.00000 99 D25 0.02745 -0.01171 0.000001000.00000 100 D26 -0.10237 0.00812 0.000001000.00000 101 D27 -0.07328 0.00737 0.000001000.00000 102 D28 -0.03731 -0.01177 0.000001000.00000 103 D29 0.14277 -0.00802 0.000001000.00000 104 D30 0.01254 -0.04112 0.000001000.00000 105 D31 0.06372 0.11946 0.000001000.00000 106 D32 -0.06651 0.08636 0.000001000.00000 107 D33 0.04884 0.03401 0.000001000.00000 108 D34 -0.08139 0.00090 0.000001000.00000 109 D35 0.04393 -0.00543 0.000001000.00000 110 D36 0.00616 -0.00605 0.000001000.00000 111 D37 -0.03794 0.01260 0.000001000.00000 112 D38 -0.04256 -0.00897 0.000001000.00000 113 D39 -0.08032 -0.00959 0.000001000.00000 114 D40 -0.12442 0.00907 0.000001000.00000 115 D41 0.11777 -0.00450 0.000001000.00000 116 D42 0.08000 -0.00511 0.000001000.00000 117 D43 0.03590 0.01354 0.000001000.00000 118 D44 0.03207 -0.02954 0.000001000.00000 119 D45 0.02985 -0.06941 0.000001000.00000 120 D46 -0.00748 0.01993 0.000001000.00000 121 D47 -0.00970 -0.01995 0.000001000.00000 122 D48 0.03787 -0.10570 0.000001000.00000 123 D49 0.03565 -0.14557 0.000001000.00000 124 D50 -0.01381 0.01058 0.000001000.00000 125 D51 -0.01516 0.01226 0.000001000.00000 126 D52 -0.02248 0.03219 0.000001000.00000 127 D53 -0.02309 0.07882 0.000001000.00000 128 D54 -0.02444 0.08050 0.000001000.00000 129 D55 -0.03176 0.10042 0.000001000.00000 130 D56 0.02137 -0.04522 0.000001000.00000 131 D57 0.02002 -0.04354 0.000001000.00000 132 D58 0.01270 -0.02361 0.000001000.00000 133 D59 0.00050 0.00361 0.000001000.00000 134 D60 0.00271 -0.02495 0.000001000.00000 135 D61 0.00111 0.04017 0.000001000.00000 136 D62 0.00331 0.01161 0.000001000.00000 137 D63 -0.07827 0.04863 0.000001000.00000 138 D64 0.00602 -0.02864 0.000001000.00000 139 D65 -0.03545 0.10055 0.000001000.00000 140 D66 -0.07849 0.08248 0.000001000.00000 141 D67 0.00581 0.00521 0.000001000.00000 142 D68 -0.03566 0.13440 0.000001000.00000 143 D69 0.07389 -0.05099 0.000001000.00000 144 D70 0.06557 -0.03020 0.000001000.00000 145 D71 0.06613 -0.03181 0.000001000.00000 146 D72 0.03181 -0.09661 0.000001000.00000 147 D73 0.02348 -0.07583 0.000001000.00000 148 D74 0.02404 -0.07743 0.000001000.00000 149 D75 -0.00929 0.03266 0.000001000.00000 150 D76 -0.01761 0.05345 0.000001000.00000 151 D77 -0.01705 0.05184 0.000001000.00000 152 D78 -0.00276 -0.00244 0.000001000.00000 153 D79 -0.00184 -0.02555 0.000001000.00000 154 D80 0.00865 -0.01749 0.000001000.00000 155 D81 -0.00171 0.02487 0.000001000.00000 156 D82 -0.00078 0.00176 0.000001000.00000 157 D83 0.00971 0.00983 0.000001000.00000 158 D84 -0.01146 0.01708 0.000001000.00000 159 D85 -0.01053 -0.00603 0.000001000.00000 160 D86 -0.00004 0.00204 0.000001000.00000 RFO step: Lambda0=1.633108076D-05 Lambda=-6.92115157D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06821857 RMS(Int)= 0.00246405 Iteration 2 RMS(Cart)= 0.00302932 RMS(Int)= 0.00070123 Iteration 3 RMS(Cart)= 0.00000426 RMS(Int)= 0.00070122 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00070122 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65859 0.00083 0.00000 0.00472 0.00517 2.66377 R2 2.66311 0.00042 0.00000 0.00254 0.00283 2.66594 R3 2.06527 -0.00053 0.00000 -0.00153 -0.00153 2.06373 R4 2.68640 -0.00788 0.00000 -0.04897 -0.04980 2.63660 R5 2.80134 0.00340 0.00000 0.01137 0.01112 2.81245 R6 4.06820 0.00167 0.00000 0.08485 0.08437 4.15257 R7 2.06619 0.00000 0.00000 0.00011 0.00011 2.06631 R8 2.80940 0.00308 0.00000 0.00765 0.00763 2.81703 R9 3.99837 0.00042 0.00000 0.05599 0.05620 4.05457 R10 2.30668 0.00041 0.00000 0.00073 0.00073 2.30741 R11 2.30652 0.00073 0.00000 0.00152 0.00152 2.30804 R12 2.61595 0.01206 0.00000 0.04606 0.04628 2.66223 R13 2.08238 0.00090 0.00000 0.00383 0.00383 2.08622 R14 2.82389 -0.00377 0.00000 -0.02593 -0.02608 2.79781 R15 2.63067 -0.00027 0.00000 0.00774 0.00774 2.63841 R16 2.07714 0.00179 0.00000 0.00783 0.00783 2.08498 R17 2.64777 -0.00201 0.00000 -0.01055 -0.01077 2.63700 R18 2.08070 0.00002 0.00000 -0.00015 -0.00015 2.08055 R19 2.08690 -0.00122 0.00000 -0.00457 -0.00457 2.08233 R20 2.83349 -0.00579 0.00000 -0.04371 -0.04321 2.79028 R21 2.12624 -0.00185 0.00000 -0.00556 -0.00556 2.12068 R22 2.12889 -0.00101 0.00000 -0.00328 -0.00328 2.12561 R23 2.89362 -0.00681 0.00000 -0.03550 -0.03511 2.85851 R24 2.12466 -0.00186 0.00000 -0.00818 -0.00818 2.11648 R25 2.13240 -0.00238 0.00000 -0.00789 -0.00789 2.12452 A1 1.89083 -0.00287 0.00000 -0.01692 -0.01677 1.87406 A2 2.22196 -0.00124 0.00000 -0.03589 -0.03708 2.18488 A3 2.11847 0.00013 0.00000 0.00485 0.00359 2.12206 A4 1.48529 0.00137 0.00000 0.06330 0.06444 1.54973 A5 1.86809 0.00026 0.00000 0.00354 0.00345 1.87154 A6 1.86943 0.00019 0.00000 -0.00206 -0.00296 1.86646 A7 1.74223 0.00040 0.00000 0.00000 0.00029 1.74252 A8 2.21283 -0.00187 0.00000 -0.04014 -0.04041 2.17241 A9 1.86231 0.00068 0.00000 0.00467 0.00449 1.86680 A10 1.88571 0.00085 0.00000 0.00068 0.00001 1.88572 A11 2.09980 0.00046 0.00000 0.01596 0.01561 2.11541 A12 1.54069 0.00104 0.00000 0.04051 0.04064 1.58133 A13 1.73834 -0.00052 0.00000 -0.00348 -0.00268 1.73566 A14 1.90214 0.00083 0.00000 0.00368 0.00270 1.90485 A15 2.03326 -0.00134 0.00000 -0.00590 -0.00655 2.02671 A16 2.34718 0.00052 0.00000 0.00456 0.00392 2.35109 A17 1.90099 0.00107 0.00000 0.00390 0.00333 1.90432 A18 2.02986 -0.00127 0.00000 -0.00639 -0.00611 2.02375 A19 2.35167 0.00021 0.00000 0.00237 0.00266 2.35432 A20 1.66862 0.00080 0.00000 0.00725 0.00798 1.67660 A21 1.70307 0.00094 0.00000 0.02599 0.02626 1.72933 A22 1.67141 -0.00126 0.00000 -0.04890 -0.04979 1.62162 A23 2.09353 0.00041 0.00000 -0.00145 -0.00182 2.09172 A24 2.10003 -0.00100 0.00000 0.00876 0.00752 2.10755 A25 2.02724 0.00040 0.00000 -0.00158 -0.00015 2.02709 A26 2.06639 -0.00325 0.00000 -0.00595 -0.00624 2.06015 A27 2.09652 0.00284 0.00000 0.01694 0.01663 2.11315 A28 2.10687 0.00037 0.00000 -0.00342 -0.00383 2.10304 A29 2.06125 -0.00005 0.00000 -0.00838 -0.00946 2.05179 A30 2.10000 -0.00014 0.00000 0.00467 0.00422 2.10422 A31 2.09488 0.00053 0.00000 0.01899 0.01840 2.11328 A32 1.69386 0.00201 0.00000 0.03237 0.03294 1.72680 A33 1.74184 0.00000 0.00000 -0.04904 -0.04891 1.69292 A34 1.67140 -0.00184 0.00000 0.00222 0.00134 1.67274 A35 2.08430 -0.00136 0.00000 0.00898 0.00929 2.09359 A36 2.08773 0.00102 0.00000 -0.01085 -0.01150 2.07623 A37 2.02248 0.00025 0.00000 0.00758 0.00803 2.03051 A38 1.91808 0.00004 0.00000 0.00089 0.00233 1.92040 A39 1.88043 0.00031 0.00000 -0.00479 -0.00408 1.87635 A40 1.98039 -0.00011 0.00000 0.00305 -0.00050 1.97989 A41 1.85091 0.00041 0.00000 0.00736 0.00684 1.85775 A42 1.91845 -0.00031 0.00000 0.00021 0.00083 1.91928 A43 1.91072 -0.00028 0.00000 -0.00655 -0.00508 1.90564 A44 1.97116 0.00294 0.00000 0.01790 0.01488 1.98604 A45 1.92702 -0.00106 0.00000 -0.00881 -0.00822 1.91880 A46 1.88023 -0.00087 0.00000 -0.01584 -0.01460 1.86563 A47 1.91786 -0.00133 0.00000 0.00275 0.00369 1.92156 A48 1.91307 -0.00077 0.00000 -0.01367 -0.01272 1.90034 A49 1.85018 0.00099 0.00000 0.01714 0.01665 1.86683 D1 -0.02814 -0.00088 0.00000 -0.03382 -0.03343 -0.06157 D2 3.08160 -0.00041 0.00000 0.02818 0.02828 3.10988 D3 0.02141 0.00092 0.00000 0.00147 0.00158 0.02299 D4 -3.08673 0.00041 0.00000 0.00433 0.00447 -3.08226 D5 0.07212 -0.00080 0.00000 -0.08591 -0.08555 -0.01343 D6 2.72354 -0.00205 0.00000 -0.11954 -0.11831 2.60523 D7 -1.70416 -0.00199 0.00000 -0.12119 -0.11942 -1.82358 D8 -2.66210 0.00130 0.00000 -0.01786 -0.01865 -2.68074 D9 -0.01067 0.00005 0.00000 -0.05148 -0.05141 -0.06208 D10 1.84481 0.00010 0.00000 -0.05313 -0.05252 1.79229 D11 1.76546 0.00066 0.00000 -0.01847 -0.01917 1.74630 D12 -1.86629 -0.00058 0.00000 -0.05210 -0.05194 -1.91823 D13 -0.01081 -0.00053 0.00000 -0.05375 -0.05304 -0.06385 D14 -2.76966 0.00172 0.00000 0.10720 0.10814 -2.66152 D15 0.32971 0.00233 0.00000 0.10335 0.10423 0.43394 D16 -0.00613 -0.00061 0.00000 0.03253 0.03264 0.02651 D17 3.09324 -0.00001 0.00000 0.02868 0.02874 3.12198 D18 1.93865 -0.00016 0.00000 0.03137 0.03059 1.96924 D19 -1.24516 0.00044 0.00000 0.02752 0.02668 -1.21848 D20 -3.03393 -0.00090 0.00000 0.01666 0.01677 -3.01716 D21 -0.91730 -0.00012 0.00000 0.02181 0.02226 -0.89504 D22 1.13186 0.00021 0.00000 0.01506 0.01618 1.14804 D23 1.02225 -0.00005 0.00000 0.03434 0.03439 1.05664 D24 3.13887 0.00072 0.00000 0.03949 0.03988 -3.10443 D25 -1.09515 0.00105 0.00000 0.03274 0.03380 -1.06135 D26 -0.92149 -0.00056 0.00000 0.03111 0.03143 -0.89006 D27 1.19514 0.00022 0.00000 0.03627 0.03691 1.23206 D28 -3.03888 0.00055 0.00000 0.02951 0.03083 -3.00805 D29 0.02415 0.00055 0.00000 0.05438 0.05462 0.07877 D30 -3.07749 0.00001 0.00000 -0.02312 -0.02306 -3.10055 D31 2.71378 -0.00139 0.00000 0.00468 0.00435 2.71814 D32 -0.38785 -0.00193 0.00000 -0.07282 -0.07333 -0.46118 D33 -1.93506 -0.00038 0.00000 0.05358 0.05430 -1.88076 D34 1.24649 -0.00092 0.00000 -0.02392 -0.02338 1.22311 D35 -0.99064 -0.00210 0.00000 0.03588 0.03562 -0.95502 D36 -3.11259 -0.00123 0.00000 0.02980 0.02990 -3.08270 D37 1.11883 -0.00104 0.00000 0.03141 0.03071 1.14954 D38 3.05266 -0.00068 0.00000 0.06300 0.06281 3.11547 D39 0.93071 0.00018 0.00000 0.05691 0.05709 0.98780 D40 -1.12105 0.00038 0.00000 0.05852 0.05790 -1.06315 D41 0.95019 -0.00130 0.00000 0.03977 0.03943 0.98962 D42 -1.17176 -0.00044 0.00000 0.03369 0.03370 -1.13806 D43 3.05966 -0.00024 0.00000 0.03530 0.03452 3.09418 D44 -1.17166 0.00164 0.00000 0.02429 0.02436 -1.14730 D45 1.79603 0.00136 0.00000 0.07261 0.07341 1.86944 D46 -2.95352 -0.00005 0.00000 -0.01036 -0.01104 -2.96455 D47 0.01417 -0.00033 0.00000 0.03795 0.03801 0.05219 D48 0.57435 0.00044 0.00000 -0.02702 -0.02791 0.54645 D49 -2.74114 0.00016 0.00000 0.02130 0.02114 -2.72000 D50 -0.98201 0.00008 0.00000 0.09656 0.09644 -0.88557 D51 -2.99122 -0.00059 0.00000 0.09000 0.08936 -2.90185 D52 1.17371 -0.00038 0.00000 0.09971 0.09893 1.27264 D53 -2.72645 0.00012 0.00000 0.11615 0.11616 -2.61029 D54 1.54753 -0.00055 0.00000 0.10959 0.10908 1.65661 D55 -0.57073 -0.00033 0.00000 0.11929 0.11865 -0.45208 D56 0.78733 0.00058 0.00000 0.10018 0.10032 0.88765 D57 -1.22187 -0.00009 0.00000 0.09363 0.09325 -1.12863 D58 2.94305 0.00012 0.00000 0.10333 0.10281 3.04587 D59 0.03552 -0.00086 0.00000 -0.02645 -0.02588 0.00964 D60 2.92943 0.00074 0.00000 0.04493 0.04535 2.97478 D61 -2.93110 -0.00084 0.00000 -0.07716 -0.07676 -3.00785 D62 -0.03719 0.00076 0.00000 -0.00579 -0.00552 -0.04271 D63 1.13689 -0.00028 0.00000 0.00509 0.00515 1.14204 D64 2.97761 0.00058 0.00000 -0.03031 -0.02964 2.94796 D65 -0.62174 0.00042 0.00000 -0.01447 -0.01325 -0.63499 D66 -1.75777 -0.00178 0.00000 -0.06398 -0.06437 -1.82214 D67 0.08295 -0.00091 0.00000 -0.09938 -0.09916 -0.01621 D68 2.76679 -0.00107 0.00000 -0.08354 -0.08277 2.68401 D69 -1.20218 0.00004 0.00000 0.08015 0.08032 -1.12186 D70 0.95286 -0.00037 0.00000 0.09010 0.08974 1.04261 D71 2.96579 -0.00025 0.00000 0.09693 0.09709 3.06288 D72 0.56928 0.00151 0.00000 0.11701 0.11699 0.68627 D73 2.72432 0.00111 0.00000 0.12697 0.12642 2.85074 D74 -1.54594 0.00123 0.00000 0.13380 0.13376 -1.41218 D75 -3.01442 0.00094 0.00000 0.13289 0.13336 -2.88106 D76 -0.85939 0.00053 0.00000 0.14284 0.14279 -0.71660 D77 1.15354 0.00066 0.00000 0.14968 0.15013 1.30368 D78 0.00756 0.00015 0.00000 -0.14857 -0.14910 -0.14154 D79 -2.15253 0.00042 0.00000 -0.15203 -0.15198 -2.30451 D80 2.10406 0.00044 0.00000 -0.16642 -0.16682 1.93724 D81 2.16308 -0.00011 0.00000 -0.14505 -0.14579 2.01729 D82 0.00299 0.00016 0.00000 -0.14850 -0.14867 -0.14568 D83 -2.02361 0.00018 0.00000 -0.16290 -0.16351 -2.18712 D84 -2.09364 0.00003 0.00000 -0.13982 -0.13999 -2.23364 D85 2.02945 0.00031 0.00000 -0.14327 -0.14288 1.88657 D86 0.00286 0.00032 0.00000 -0.15767 -0.15772 -0.15486 Item Value Threshold Converged? Maximum Force 0.012061 0.000450 NO RMS Force 0.001744 0.000300 NO Maximum Displacement 0.308621 0.001800 NO RMS Displacement 0.068343 0.001200 NO Predicted change in Energy=-4.795172D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.060573 -0.096167 -0.422050 2 6 0 -0.275244 0.698491 0.905005 3 1 0 0.080622 1.352035 1.704304 4 6 0 -0.205544 -0.694962 0.914894 5 1 0 0.227389 -1.287203 1.725717 6 6 0 -1.371116 -1.194213 0.131059 7 6 0 -1.429988 1.076064 0.045353 8 8 0 -1.810357 -2.299436 -0.145453 9 8 0 -1.946109 2.130852 -0.290457 10 6 0 1.378784 1.413406 -0.352715 11 6 0 0.958765 0.767519 -1.532168 12 6 0 0.967912 -0.628453 -1.554872 13 6 0 1.383111 -1.290250 -0.398632 14 1 0 1.227420 2.500935 -0.238100 15 1 0 0.522529 1.338262 -2.369586 16 1 0 0.504580 -1.177844 -2.388929 17 1 0 1.234986 -2.378069 -0.304059 18 6 0 2.406633 0.802245 0.520212 19 1 0 2.230507 1.099760 1.587843 20 1 0 3.401448 1.238431 0.228131 21 6 0 2.472448 -0.704818 0.408102 22 1 0 2.482659 -1.166547 1.428441 23 1 0 3.438455 -0.990683 -0.090937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.362193 0.000000 3 H 3.347146 1.092081 0.000000 4 C 2.363706 1.395230 2.212523 0.000000 5 H 3.356522 2.206624 2.643403 1.093442 0.000000 6 C 1.409605 2.319969 3.326563 1.490707 2.259823 7 C 1.410755 1.488287 2.260580 2.322046 3.339993 8 O 2.234616 3.528116 4.508952 2.504815 2.945896 9 O 2.233838 2.504512 2.948435 3.530957 4.524616 10 C 3.756700 2.197447 2.433171 2.926114 3.597066 11 C 3.330874 2.732646 3.404049 3.079380 3.920537 12 C 3.276940 3.058956 3.915591 2.735172 3.427038 13 C 3.644906 2.899086 3.619460 2.145587 2.418380 14 H 4.194005 2.610267 2.531413 3.687349 4.382538 15 H 3.538771 3.430553 4.097811 3.930890 4.873570 16 H 3.408614 3.870241 4.830589 3.413605 4.125422 17 H 4.010201 3.634261 4.390872 2.528601 2.515001 18 C 4.653056 2.711327 2.667334 3.036589 3.250868 19 H 4.887053 2.627941 2.167767 3.099716 3.119149 20 H 5.660173 3.777269 3.635915 4.149704 4.323915 21 C 4.648429 3.125060 3.410516 2.725542 2.667503 22 H 5.021054 3.370219 3.491294 2.777149 2.277976 23 H 5.581138 4.199615 4.470600 3.791817 3.701230 6 7 8 9 10 6 C 0.000000 7 C 2.272657 0.000000 8 O 1.221028 3.402218 0.000000 9 O 3.400640 1.221363 4.434739 0.000000 10 C 3.820428 2.856827 4.898855 3.401988 0.000000 11 C 3.470312 2.879222 4.358581 3.440758 1.408792 12 C 2.938282 3.349034 3.535170 4.207616 2.404826 13 C 2.806343 3.702714 3.358689 4.774866 2.704050 14 H 4.532416 3.028600 5.681570 3.195464 1.103978 15 H 4.031445 3.116569 4.860244 3.323424 2.192393 16 H 3.141473 3.840364 3.413223 4.621356 3.409542 17 H 2.895274 4.376667 3.050485 5.518145 3.794513 18 C 4.290533 3.875581 5.276982 4.622633 1.480538 19 H 4.511787 3.972287 5.557647 4.694176 2.142329 20 H 5.357663 4.837618 6.310228 5.446257 2.111675 21 C 3.884488 4.304897 4.603440 5.296476 2.502362 22 H 4.066392 4.717101 4.710686 5.782857 3.323734 23 H 4.818992 5.290724 5.409791 6.227144 3.176541 11 12 13 14 15 11 C 0.000000 12 C 1.396187 0.000000 13 C 2.387339 1.395441 0.000000 14 H 2.179798 3.405041 3.797776 0.000000 15 H 1.103322 2.174878 3.396224 2.528223 0.000000 16 H 2.173651 1.100980 2.178470 4.322266 2.516245 17 H 3.388108 2.167260 1.101923 4.879456 4.311046 18 C 2.511929 2.902204 2.504079 2.202528 3.491145 19 H 3.385584 3.802306 3.221229 2.510686 4.316865 20 H 3.047477 3.547740 3.295565 2.556891 3.878954 21 C 2.867693 2.474415 1.476553 3.499219 3.961303 22 H 3.850723 3.388828 2.136002 4.219409 4.953906 23 H 3.364117 2.894460 2.099728 4.135424 4.372511 16 17 18 19 20 16 H 0.000000 17 H 2.514103 0.000000 18 C 4.000207 3.488062 0.000000 19 H 4.897042 4.082359 1.122217 0.000000 20 H 4.591213 4.249218 1.124823 1.799763 0.000000 21 C 3.452484 2.199603 1.512660 2.169522 2.161399 22 H 4.299446 2.454797 2.169516 2.285856 2.840569 23 H 3.731410 2.612573 2.157024 2.940645 2.252137 21 22 23 21 C 0.000000 22 H 1.119994 0.000000 23 H 1.124246 1.803603 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 2.138720 0.024953 0.252814 2 6 0 0.283042 0.684314 -1.051662 3 1 0 -0.125570 1.293257 -1.860899 4 6 0 0.286343 -0.710505 -1.017976 5 1 0 -0.134110 -1.349416 -1.799402 6 6 0 1.494851 -1.124044 -0.249404 7 6 0 1.436535 1.147808 -0.233357 8 8 0 1.997946 -2.195880 0.048878 9 8 0 1.904449 2.237865 0.057436 10 6 0 -1.375787 1.351716 0.225692 11 6 0 -0.894474 0.765625 1.412928 12 6 0 -0.829811 -0.627558 1.477718 13 6 0 -1.237139 -1.345784 0.352777 14 1 0 -1.284472 2.441501 0.074698 15 1 0 -0.468960 1.384079 2.221489 16 1 0 -0.318550 -1.125893 2.315830 17 1 0 -1.034432 -2.426911 0.287140 18 6 0 -2.390654 0.661210 -0.602098 19 1 0 -2.255870 0.933896 -1.682305 20 1 0 -3.399746 1.054282 -0.298036 21 6 0 -2.374607 -0.842996 -0.443200 22 1 0 -2.384881 -1.336323 -1.448640 23 1 0 -3.312119 -1.162690 0.088586 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2563619 0.8585164 0.6544362 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.8141176909 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\endo\JOH_endo_OST2_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999883 0.010852 0.007289 -0.007893 Ang= 1.75 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.496028708814E-01 A.U. after 15 cycles NFock= 14 Conv=0.37D-08 -V/T= 0.9989 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 0.002140145 0.000086143 0.003626136 2 6 0.001587444 0.014097363 -0.003591830 3 1 -0.000055793 0.002745205 -0.001435377 4 6 -0.002638848 -0.012308730 0.003387311 5 1 0.000288117 -0.002465826 -0.001138461 6 6 0.002551904 -0.003715340 -0.007114138 7 6 -0.004803159 0.003772696 0.002094328 8 8 -0.000267324 0.000757246 0.001666253 9 8 0.001742201 -0.001005229 -0.000568708 10 6 -0.013280616 -0.003481882 -0.016982386 11 6 0.007895990 0.009199273 0.011390553 12 6 -0.003323525 0.001178021 0.001663120 13 6 -0.007244118 -0.006875675 -0.007642761 14 1 -0.000989365 -0.001737138 -0.000513352 15 1 0.000049954 -0.000621565 0.003216271 16 1 0.000195757 0.000241773 0.000534686 17 1 -0.000300381 -0.001044509 -0.000528444 18 6 0.003686699 0.004264024 0.002317771 19 1 0.000665483 0.000816591 0.001013885 20 1 0.001584296 0.000477794 0.000086625 21 6 0.006911713 -0.002731223 0.006216277 22 1 0.000972817 -0.000537749 0.002163040 23 1 0.002630610 -0.001111263 0.000139203 ------------------------------------------------------------------- Cartesian Forces: Max 0.016982386 RMS 0.004865005 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015775603 RMS 0.002531755 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 --- -0.11056 -0.00171 0.00361 0.00783 0.01258 Eigenvalues --- 0.01326 0.01516 0.01705 0.02024 0.02175 Eigenvalues --- 0.02389 0.02510 0.03346 0.03425 0.03771 Eigenvalues --- 0.04220 0.04560 0.04831 0.05065 0.05958 Eigenvalues --- 0.06844 0.07263 0.07432 0.07708 0.08455 Eigenvalues --- 0.08991 0.09271 0.09636 0.10116 0.10945 Eigenvalues --- 0.10986 0.12922 0.13508 0.14939 0.15754 Eigenvalues --- 0.15933 0.20355 0.22407 0.24975 0.25944 Eigenvalues --- 0.27251 0.27728 0.29391 0.33083 0.34944 Eigenvalues --- 0.35425 0.35623 0.35646 0.35782 0.35854 Eigenvalues --- 0.35986 0.36509 0.36863 0.37017 0.37499 Eigenvalues --- 0.38571 0.45336 0.50134 0.55250 0.57986 Eigenvalues --- 0.74827 1.10361 1.211641000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R6 R9 R4 R12 D49 1 0.57845 0.55129 -0.17188 -0.14898 -0.14669 D68 D8 D6 R17 D31 1 0.13435 -0.13124 0.12681 -0.12207 0.12148 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07015 -0.00888 -0.00153 -0.11056 2 R2 0.07130 -0.00361 -0.00072 -0.00171 3 R3 -0.00087 -0.00517 0.00003 0.00361 4 R4 0.00288 -0.17188 0.00136 0.00783 5 R5 0.00156 -0.02120 0.00047 0.01258 6 R6 -0.49080 0.57845 -0.00043 0.01326 7 R7 -0.00098 -0.00421 -0.00159 0.01516 8 R8 -0.00101 -0.01908 -0.00002 0.01705 9 R9 -0.42727 0.55129 0.00160 0.02024 10 R10 -0.00267 -0.01451 -0.00078 0.02175 11 R11 -0.00269 -0.01472 0.00026 0.02389 12 R12 0.00473 -0.14898 0.00019 0.02510 13 R13 -0.00204 0.00072 -0.00066 0.03346 14 R14 0.00848 -0.03156 -0.00027 0.03425 15 R15 -0.10365 0.08511 0.00464 0.03771 16 R16 -0.00272 0.00405 -0.00254 0.04220 17 R17 0.01017 -0.12207 0.00027 0.04560 18 R18 -0.00253 0.00631 0.00009 0.04831 19 R19 -0.00187 -0.00002 0.00161 0.05065 20 R20 0.00897 -0.02945 -0.00358 0.05958 21 R21 -0.00321 0.00310 0.00031 0.06844 22 R22 -0.00364 0.00565 -0.00048 0.07263 23 R23 -0.09627 -0.00950 -0.00061 0.07432 24 R24 -0.00303 0.00280 0.00012 0.07708 25 R25 -0.00359 0.00638 -0.00025 0.08455 26 A1 0.06130 -0.03846 0.00025 0.08991 27 A2 0.06602 0.02794 -0.00171 0.09271 28 A3 -0.15562 0.01313 0.00005 0.09636 29 A4 0.03288 -0.06897 0.00053 0.10116 30 A5 0.03771 0.01973 0.00097 0.10945 31 A6 0.01119 -0.00524 0.00008 0.10986 32 A7 0.04847 -0.04943 -0.00120 0.12922 33 A8 0.06701 0.03405 0.00016 0.13508 34 A9 0.03957 0.02210 -0.00007 0.14939 35 A10 0.06542 -0.03340 0.00033 0.15754 36 A11 -0.16414 0.01085 -0.00034 0.15933 37 A12 0.00120 -0.06057 0.00081 0.20355 38 A13 0.02638 -0.03007 0.00123 0.22407 39 A14 -0.07745 -0.00162 0.00014 0.24975 40 A15 0.07050 -0.00854 0.00146 0.25944 41 A16 0.00336 0.00925 0.00680 0.27251 42 A17 -0.07250 -0.00098 -0.00583 0.27728 43 A18 0.07113 -0.01213 0.00041 0.29391 44 A19 0.00581 0.01351 -0.00587 0.33083 45 A20 0.01143 -0.03570 -0.01080 0.34944 46 A21 0.01907 -0.02533 0.00453 0.35425 47 A22 0.01180 -0.05142 0.00537 0.35623 48 A23 0.02218 0.01150 -0.00019 0.35646 49 A24 -0.06795 0.03241 0.00001 0.35782 50 A25 0.02973 -0.00349 -0.00204 0.35854 51 A26 0.02323 0.01544 -0.00092 0.35986 52 A27 -0.00435 0.00715 0.00971 0.36509 53 A28 -0.01925 -0.02691 -0.00344 0.36863 54 A29 0.02781 0.00994 -0.00110 0.37017 55 A30 -0.02078 -0.02627 -0.01615 0.37499 56 A31 -0.00743 0.01119 0.00353 0.38571 57 A32 -0.01675 -0.02816 -0.00736 0.45336 58 A33 0.07538 -0.05565 -0.01455 0.50134 59 A34 -0.01579 -0.03615 0.00066 0.55250 60 A35 0.02171 0.02025 -0.00014 0.57986 61 A36 -0.07249 0.03143 0.00510 0.74827 62 A37 0.03284 -0.00052 -0.00028 1.10361 63 A38 0.00067 0.01414 -0.00065 1.21164 64 A39 -0.00291 -0.01279 0.000001000.00000 65 A40 0.02181 0.00857 0.000001000.00000 66 A41 0.00143 -0.00108 0.000001000.00000 67 A42 -0.01876 0.00328 0.000001000.00000 68 A43 -0.00307 -0.01341 0.000001000.00000 69 A44 0.02223 0.01192 0.000001000.00000 70 A45 -0.00387 0.00862 0.000001000.00000 71 A46 0.00192 -0.00817 0.000001000.00000 72 A47 -0.01680 0.00419 0.000001000.00000 73 A48 -0.00510 -0.01606 0.000001000.00000 74 A49 0.00105 -0.00209 0.000001000.00000 75 D1 -0.23217 0.02131 0.000001000.00000 76 D2 -0.13151 0.04632 0.000001000.00000 77 D3 0.23549 -0.02177 0.000001000.00000 78 D4 0.13382 -0.03140 0.000001000.00000 79 D5 0.00516 -0.00014 0.000001000.00000 80 D6 -0.15528 0.12681 0.000001000.00000 81 D7 -0.08154 0.08852 0.000001000.00000 82 D8 0.16052 -0.13124 0.000001000.00000 83 D9 0.00008 -0.00428 0.000001000.00000 84 D10 0.07382 -0.04257 0.000001000.00000 85 D11 0.08603 -0.08158 0.000001000.00000 86 D12 -0.07441 0.04538 0.000001000.00000 87 D13 -0.00067 0.00709 0.000001000.00000 88 D14 -0.06933 -0.11393 0.000001000.00000 89 D15 0.06109 -0.10259 0.000001000.00000 90 D16 -0.14752 0.01622 0.000001000.00000 91 D17 -0.01710 0.02755 0.000001000.00000 92 D18 -0.10431 -0.00324 0.000001000.00000 93 D19 0.02611 0.00809 0.000001000.00000 94 D20 0.04355 0.01330 0.000001000.00000 95 D21 0.07369 0.01055 0.000001000.00000 96 D22 0.10915 -0.00711 0.000001000.00000 97 D23 -0.04091 0.00970 0.000001000.00000 98 D24 -0.01077 0.00695 0.000001000.00000 99 D25 0.02470 -0.01071 0.000001000.00000 100 D26 -0.10461 0.00938 0.000001000.00000 101 D27 -0.07447 0.00663 0.000001000.00000 102 D28 -0.03901 -0.01103 0.000001000.00000 103 D29 0.14061 -0.00870 0.000001000.00000 104 D30 0.01459 -0.04082 0.000001000.00000 105 D31 0.06763 0.12148 0.000001000.00000 106 D32 -0.05840 0.08936 0.000001000.00000 107 D33 0.04682 0.03289 0.000001000.00000 108 D34 -0.07921 0.00078 0.000001000.00000 109 D35 0.04251 -0.00644 0.000001000.00000 110 D36 0.00424 -0.00613 0.000001000.00000 111 D37 -0.03984 0.01131 0.000001000.00000 112 D38 -0.04732 -0.00961 0.000001000.00000 113 D39 -0.08559 -0.00930 0.000001000.00000 114 D40 -0.12968 0.00813 0.000001000.00000 115 D41 0.11686 -0.00495 0.000001000.00000 116 D42 0.07860 -0.00464 0.000001000.00000 117 D43 0.03451 0.01280 0.000001000.00000 118 D44 0.02842 -0.02898 0.000001000.00000 119 D45 0.02374 -0.07012 0.000001000.00000 120 D46 -0.00679 0.02009 0.000001000.00000 121 D47 -0.01147 -0.02106 0.000001000.00000 122 D48 0.03704 -0.10555 0.000001000.00000 123 D49 0.03237 -0.14669 0.000001000.00000 124 D50 -0.01713 0.00839 0.000001000.00000 125 D51 -0.01757 0.00937 0.000001000.00000 126 D52 -0.02534 0.02972 0.000001000.00000 127 D53 -0.02796 0.07696 0.000001000.00000 128 D54 -0.02840 0.07793 0.000001000.00000 129 D55 -0.03617 0.09829 0.000001000.00000 130 D56 0.01488 -0.04692 0.000001000.00000 131 D57 0.01444 -0.04595 0.000001000.00000 132 D58 0.00667 -0.02560 0.000001000.00000 133 D59 0.00313 0.00366 0.000001000.00000 134 D60 -0.00002 -0.02737 0.000001000.00000 135 D61 0.00669 0.04204 0.000001000.00000 136 D62 0.00354 0.01101 0.000001000.00000 137 D63 -0.07924 0.04849 0.000001000.00000 138 D64 0.00661 -0.02955 0.000001000.00000 139 D65 -0.03061 0.09916 0.000001000.00000 140 D66 -0.07468 0.08368 0.000001000.00000 141 D67 0.01117 0.00564 0.000001000.00000 142 D68 -0.02605 0.13435 0.000001000.00000 143 D69 0.06961 -0.05273 0.000001000.00000 144 D70 0.06082 -0.03175 0.000001000.00000 145 D71 0.06114 -0.03429 0.000001000.00000 146 D72 0.02334 -0.09958 0.000001000.00000 147 D73 0.01455 -0.07860 0.000001000.00000 148 D74 0.01487 -0.08113 0.000001000.00000 149 D75 -0.01408 0.02937 0.000001000.00000 150 D76 -0.02287 0.05035 0.000001000.00000 151 D77 -0.02255 0.04781 0.000001000.00000 152 D78 0.00183 -0.00001 0.000001000.00000 153 D79 0.00359 -0.02342 0.000001000.00000 154 D80 0.01487 -0.01391 0.000001000.00000 155 D81 0.00421 0.02723 0.000001000.00000 156 D82 0.00598 0.00382 0.000001000.00000 157 D83 0.01726 0.01334 0.000001000.00000 158 D84 -0.00652 0.02003 0.000001000.00000 159 D85 -0.00475 -0.00338 0.000001000.00000 160 D86 0.00653 0.00613 0.000001000.00000 RFO step: Lambda0=2.105037162D-05 Lambda=-4.11634289D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06340788 RMS(Int)= 0.00265379 Iteration 2 RMS(Cart)= 0.00307739 RMS(Int)= 0.00064583 Iteration 3 RMS(Cart)= 0.00000510 RMS(Int)= 0.00064582 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00064582 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66377 0.00048 0.00000 -0.00231 -0.00223 2.66154 R2 2.66594 0.00062 0.00000 0.00148 0.00192 2.66787 R3 2.06373 0.00057 0.00000 0.00029 0.00029 2.06402 R4 2.63660 0.01515 0.00000 0.04686 0.04603 2.68263 R5 2.81245 -0.00029 0.00000 -0.00459 -0.00438 2.80807 R6 4.15257 -0.00218 0.00000 0.01546 0.01559 4.16816 R7 2.06631 0.00061 0.00000 0.00150 0.00150 2.06781 R8 2.81703 -0.00031 0.00000 -0.00027 -0.00066 2.81636 R9 4.05457 -0.00096 0.00000 -0.01992 -0.02033 4.03424 R10 2.30741 -0.00097 0.00000 -0.00060 -0.00060 2.30681 R11 2.30804 -0.00145 0.00000 -0.00172 -0.00172 2.30632 R12 2.66223 -0.01578 0.00000 -0.05237 -0.05230 2.60993 R13 2.08622 -0.00163 0.00000 -0.00377 -0.00377 2.08245 R14 2.79781 0.00897 0.00000 0.03933 0.03920 2.83701 R15 2.63841 0.00307 0.00000 0.00464 0.00519 2.64360 R16 2.08498 -0.00278 0.00000 -0.00722 -0.00722 2.07775 R17 2.63700 -0.00010 0.00000 -0.01420 -0.01372 2.62328 R18 2.08055 -0.00061 0.00000 -0.00344 -0.00344 2.07711 R19 2.08233 0.00103 0.00000 0.00068 0.00068 2.08302 R20 2.79028 0.01222 0.00000 0.05471 0.05475 2.84503 R21 2.12068 0.00108 0.00000 0.00604 0.00604 2.12673 R22 2.12561 0.00156 0.00000 0.00418 0.00418 2.12979 R23 2.85851 0.00814 0.00000 0.03836 0.03829 2.89680 R24 2.11648 0.00220 0.00000 0.00462 0.00462 2.12110 R25 2.12452 0.00248 0.00000 0.01027 0.01027 2.13478 A1 1.87406 0.00504 0.00000 0.01752 0.01735 1.89142 A2 2.18488 0.00214 0.00000 0.02940 0.02891 2.21379 A3 2.12206 -0.00118 0.00000 -0.03216 -0.03183 2.09023 A4 1.54973 -0.00021 0.00000 -0.01850 -0.01764 1.53209 A5 1.87154 -0.00104 0.00000 -0.00389 -0.00372 1.86782 A6 1.86646 -0.00067 0.00000 -0.01403 -0.01483 1.85164 A7 1.74252 0.00107 0.00000 0.04818 0.04893 1.79145 A8 2.17241 0.00255 0.00000 0.02939 0.02916 2.20157 A9 1.86680 -0.00117 0.00000 -0.00143 -0.00177 1.86503 A10 1.88572 -0.00099 0.00000 0.00904 0.00797 1.89369 A11 2.11541 -0.00060 0.00000 -0.00140 -0.00233 2.11308 A12 1.58133 -0.00086 0.00000 -0.01285 -0.01266 1.56867 A13 1.73566 0.00041 0.00000 -0.04896 -0.04839 1.68727 A14 1.90485 -0.00124 0.00000 -0.00333 -0.00488 1.89996 A15 2.02671 0.00104 0.00000 0.00602 0.00582 2.03254 A16 2.35109 0.00025 0.00000 -0.00064 -0.00086 2.35023 A17 1.90432 -0.00142 0.00000 -0.00300 -0.00431 1.90001 A18 2.02375 0.00120 0.00000 0.00359 0.00223 2.02598 A19 2.35432 0.00027 0.00000 0.00296 0.00163 2.35596 A20 1.67660 -0.00049 0.00000 -0.01305 -0.01280 1.66380 A21 1.72933 -0.00113 0.00000 0.00060 0.00057 1.72989 A22 1.62162 0.00197 0.00000 -0.01984 -0.02020 1.60141 A23 2.09172 -0.00035 0.00000 -0.00313 -0.00299 2.08873 A24 2.10755 0.00037 0.00000 0.01415 0.01291 2.12046 A25 2.02709 -0.00012 0.00000 0.00075 0.00132 2.02841 A26 2.06015 0.00421 0.00000 0.01598 0.01459 2.07474 A27 2.11315 -0.00328 0.00000 -0.01696 -0.01710 2.09605 A28 2.10304 -0.00101 0.00000 -0.00543 -0.00541 2.09763 A29 2.05179 0.00091 0.00000 0.01150 0.01058 2.06237 A30 2.10422 -0.00033 0.00000 -0.00013 -0.00041 2.10381 A31 2.11328 -0.00053 0.00000 -0.00277 -0.00291 2.11036 A32 1.72680 -0.00268 0.00000 -0.01996 -0.01952 1.70728 A33 1.69292 -0.00025 0.00000 -0.00975 -0.00977 1.68315 A34 1.67274 0.00238 0.00000 0.02442 0.02410 1.69684 A35 2.09359 0.00166 0.00000 0.00783 0.00796 2.10155 A36 2.07623 -0.00166 0.00000 -0.01677 -0.01778 2.05845 A37 2.03051 0.00028 0.00000 0.01167 0.01248 2.04299 A38 1.92040 0.00004 0.00000 -0.00341 -0.00280 1.91760 A39 1.87635 0.00018 0.00000 0.02060 0.02201 1.89836 A40 1.97989 0.00020 0.00000 -0.00731 -0.01065 1.96924 A41 1.85775 -0.00035 0.00000 -0.01340 -0.01388 1.84387 A42 1.91928 0.00033 0.00000 0.00019 0.00143 1.92071 A43 1.90564 -0.00044 0.00000 0.00336 0.00406 1.90970 A44 1.98604 -0.00377 0.00000 -0.01843 -0.02141 1.96463 A45 1.91880 0.00168 0.00000 0.02368 0.02510 1.94389 A46 1.86563 0.00151 0.00000 -0.00756 -0.00729 1.85833 A47 1.92156 0.00153 0.00000 0.00864 0.00968 1.93124 A48 1.90034 0.00027 0.00000 -0.00116 -0.00063 1.89971 A49 1.86683 -0.00113 0.00000 -0.00537 -0.00575 1.86108 D1 -0.06157 0.00140 0.00000 0.07481 0.07535 0.01378 D2 3.10988 -0.00004 0.00000 0.01741 0.01785 3.12773 D3 0.02299 -0.00053 0.00000 -0.05067 -0.05092 -0.02793 D4 -3.08226 -0.00168 0.00000 -0.13220 -0.13261 3.06831 D5 -0.01343 -0.00011 0.00000 -0.03260 -0.03279 -0.04622 D6 2.60523 0.00096 0.00000 0.01458 0.01465 2.61988 D7 -1.82358 0.00051 0.00000 -0.03762 -0.03743 -1.86101 D8 -2.68074 0.00055 0.00000 -0.00773 -0.00789 -2.68863 D9 -0.06208 0.00163 0.00000 0.03944 0.03955 -0.02253 D10 1.79229 0.00117 0.00000 -0.01275 -0.01253 1.77976 D11 1.74630 0.00005 0.00000 -0.05450 -0.05515 1.69114 D12 -1.91823 0.00112 0.00000 -0.00732 -0.00771 -1.92594 D13 -0.06385 0.00067 0.00000 -0.05952 -0.05979 -0.12365 D14 -2.66152 -0.00123 0.00000 0.00928 0.00875 -2.65278 D15 0.43394 0.00024 0.00000 0.11274 0.11248 0.54642 D16 0.02651 -0.00077 0.00000 0.00541 0.00524 0.03175 D17 3.12198 0.00070 0.00000 0.10887 0.10897 -3.05224 D18 1.96924 -0.00139 0.00000 0.00820 0.00771 1.97694 D19 -1.21848 0.00008 0.00000 0.11166 0.11144 -1.10704 D20 -3.01716 0.00127 0.00000 0.06536 0.06519 -2.95197 D21 -0.89504 0.00053 0.00000 0.05895 0.05903 -0.83601 D22 1.14804 0.00065 0.00000 0.05573 0.05640 1.20445 D23 1.05664 -0.00080 0.00000 0.04361 0.04349 1.10013 D24 -3.10443 -0.00154 0.00000 0.03720 0.03733 -3.06709 D25 -1.06135 -0.00142 0.00000 0.03397 0.03471 -1.02664 D26 -0.89006 0.00011 0.00000 0.03307 0.03297 -0.85709 D27 1.23206 -0.00062 0.00000 0.02667 0.02681 1.25887 D28 -3.00805 -0.00050 0.00000 0.02344 0.02419 -2.98386 D29 0.07877 -0.00217 0.00000 -0.07286 -0.07257 0.00620 D30 -3.10055 -0.00033 0.00000 -0.00020 -0.00005 -3.10060 D31 2.71814 0.00002 0.00000 -0.01637 -0.01662 2.70151 D32 -0.46118 0.00185 0.00000 0.05629 0.05590 -0.40529 D33 -1.88076 -0.00089 0.00000 -0.06280 -0.06207 -1.94283 D34 1.22311 0.00094 0.00000 0.00986 0.01045 1.23356 D35 -0.95502 0.00280 0.00000 0.06007 0.06031 -0.89472 D36 -3.08270 0.00178 0.00000 0.05932 0.05897 -3.02373 D37 1.14954 0.00109 0.00000 0.04444 0.04338 1.19292 D38 3.11547 0.00064 0.00000 0.03127 0.03193 -3.13578 D39 0.98780 -0.00037 0.00000 0.03051 0.03060 1.01839 D40 -1.06315 -0.00106 0.00000 0.01563 0.01500 -1.04815 D41 0.98962 0.00138 0.00000 0.04095 0.04088 1.03050 D42 -1.13806 0.00036 0.00000 0.04019 0.03954 -1.09851 D43 3.09418 -0.00033 0.00000 0.02531 0.02395 3.11813 D44 -1.14730 -0.00095 0.00000 0.02950 0.02962 -1.11767 D45 1.86944 -0.00173 0.00000 -0.02903 -0.02893 1.84051 D46 -2.96455 0.00078 0.00000 0.03765 0.03754 -2.92701 D47 0.05219 0.00000 0.00000 -0.02088 -0.02101 0.03117 D48 0.54645 0.00114 0.00000 0.00070 0.00001 0.54646 D49 -2.72000 0.00036 0.00000 -0.05782 -0.05854 -2.77855 D50 -0.88557 0.00008 0.00000 0.09877 0.09907 -0.78650 D51 -2.90185 0.00038 0.00000 0.10502 0.10485 -2.79701 D52 1.27264 0.00069 0.00000 0.09110 0.09120 1.36383 D53 -2.61029 -0.00060 0.00000 0.12413 0.12492 -2.48537 D54 1.65661 -0.00030 0.00000 0.13039 0.13069 1.78730 D55 -0.45208 0.00001 0.00000 0.11647 0.11704 -0.33504 D56 0.88765 -0.00021 0.00000 0.08941 0.08960 0.97726 D57 -1.12863 0.00009 0.00000 0.09567 0.09537 -1.03325 D58 3.04587 0.00040 0.00000 0.08175 0.08172 3.12759 D59 0.00964 -0.00067 0.00000 -0.06681 -0.06775 -0.05811 D60 2.97478 -0.00041 0.00000 -0.01304 -0.01375 2.96103 D61 -3.00785 0.00028 0.00000 -0.00776 -0.00826 -3.01612 D62 -0.04271 0.00054 0.00000 0.04601 0.04574 0.00303 D63 1.14204 0.00110 0.00000 0.04066 0.04034 1.18238 D64 2.94796 -0.00039 0.00000 0.01880 0.01866 2.96662 D65 -0.63499 0.00036 0.00000 0.02852 0.02838 -0.60662 D66 -1.82214 0.00082 0.00000 -0.01370 -0.01415 -1.83629 D67 -0.01621 -0.00068 0.00000 -0.03555 -0.03583 -0.05204 D68 2.68401 0.00008 0.00000 -0.02583 -0.02611 2.65790 D69 -1.12186 -0.00022 0.00000 0.09038 0.09039 -1.03146 D70 1.04261 0.00033 0.00000 0.10661 0.10664 1.14925 D71 3.06288 0.00069 0.00000 0.10824 0.10864 -3.11167 D72 0.68627 -0.00234 0.00000 0.07758 0.07739 0.76366 D73 2.85074 -0.00178 0.00000 0.09380 0.09364 2.94437 D74 -1.41218 -0.00142 0.00000 0.09543 0.09563 -1.31655 D75 -2.88106 -0.00124 0.00000 0.08633 0.08599 -2.79507 D76 -0.71660 -0.00069 0.00000 0.10255 0.10223 -0.61436 D77 1.30368 -0.00033 0.00000 0.10418 0.10423 1.40790 D78 -0.14154 0.00017 0.00000 -0.14573 -0.14483 -0.28636 D79 -2.30451 -0.00046 0.00000 -0.17007 -0.16948 -2.47398 D80 1.93724 -0.00013 0.00000 -0.16783 -0.16767 1.76957 D81 2.01729 0.00062 0.00000 -0.15535 -0.15505 1.86224 D82 -0.14568 -0.00001 0.00000 -0.17970 -0.17970 -0.32538 D83 -2.18712 0.00032 0.00000 -0.17746 -0.17789 -2.36501 D84 -2.23364 0.00012 0.00000 -0.16946 -0.16864 -2.40228 D85 1.88657 -0.00050 0.00000 -0.19381 -0.19329 1.69328 D86 -0.15486 -0.00017 0.00000 -0.19157 -0.19149 -0.34635 Item Value Threshold Converged? Maximum Force 0.015776 0.000450 NO RMS Force 0.002532 0.000300 NO Maximum Displacement 0.318980 0.001800 NO RMS Displacement 0.063556 0.001200 NO Predicted change in Energy=-3.068490D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.081621 -0.131327 -0.377570 2 6 0 -0.288282 0.745378 0.876628 3 1 0 0.043103 1.454211 1.638673 4 6 0 -0.196756 -0.670115 0.933485 5 1 0 0.258963 -1.255554 1.737807 6 6 0 -1.338405 -1.209203 0.141538 7 6 0 -1.462898 1.071460 0.026892 8 8 0 -1.756067 -2.328517 -0.109119 9 8 0 -1.949640 2.099991 -0.414368 10 6 0 1.406739 1.418256 -0.364033 11 6 0 0.985550 0.779583 -1.513895 12 6 0 0.919053 -0.617727 -1.524804 13 6 0 1.348565 -1.302981 -0.396534 14 1 0 1.273803 2.507717 -0.265164 15 1 0 0.546845 1.360363 -2.337989 16 1 0 0.431842 -1.147218 -2.355716 17 1 0 1.162535 -2.384820 -0.296282 18 6 0 2.399480 0.784033 0.566593 19 1 0 2.129167 1.020480 1.633169 20 1 0 3.408619 1.256326 0.396929 21 6 0 2.508318 -0.733097 0.376006 22 1 0 2.633651 -1.248370 1.365274 23 1 0 3.436752 -0.959517 -0.226420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.357475 0.000000 3 H 3.330709 1.092233 0.000000 4 C 2.358363 1.419588 2.251129 0.000000 5 H 3.349185 2.246071 2.720156 1.094236 0.000000 6 C 1.408425 2.337414 3.353171 1.490355 2.258718 7 C 1.411774 1.485969 2.238834 2.336260 3.362593 8 O 2.237341 3.546113 4.538812 2.503751 2.936448 9 O 2.235521 2.502350 2.933093 3.544404 4.557353 10 C 3.817073 2.205698 2.423144 2.935310 3.589483 11 C 3.395369 2.708952 3.358871 3.080445 3.904264 12 C 3.249119 3.013734 3.881727 2.700178 3.389274 13 C 3.624819 2.914788 3.667207 2.134828 2.396852 14 H 4.270370 2.617181 2.499819 3.701070 4.382237 15 H 3.602391 3.377782 4.009539 3.921521 4.851599 16 H 3.355979 3.814257 4.782646 3.382545 4.098605 17 H 3.950872 3.643999 4.442447 2.510023 2.495837 18 C 4.670074 2.705860 2.674136 2.998266 3.180168 19 H 4.806294 2.547959 2.130684 2.959321 2.947701 20 H 5.715608 3.762746 3.592741 4.122839 4.245920 21 C 4.690154 3.202731 3.529295 2.762639 2.680870 22 H 5.149668 3.570924 3.753615 2.920963 2.403742 23 H 5.582221 4.242555 4.563059 3.825117 3.747556 6 7 8 9 10 6 C 0.000000 7 C 2.286934 0.000000 8 O 1.220710 3.415302 0.000000 9 O 3.410779 1.220452 4.443234 0.000000 10 C 3.833401 2.916832 4.909851 3.425285 0.000000 11 C 3.478002 2.907596 4.376088 3.401144 1.381117 12 C 2.867518 3.306781 3.476671 4.104688 2.393837 13 C 2.741920 3.704266 3.282236 4.739061 2.722053 14 H 4.561198 3.104458 5.709082 3.252550 1.101985 15 H 4.037932 3.116921 4.886625 3.237253 2.153897 16 H 3.061682 3.766882 3.351062 4.470421 3.391001 17 H 2.797939 4.352380 2.925139 5.460138 3.811511 18 C 4.257399 3.910480 5.235754 4.648534 1.501279 19 H 4.384119 3.935182 5.417230 4.689820 2.160774 20 H 5.355212 4.889047 6.307231 5.484607 2.147745 21 C 3.883159 4.375941 4.578831 5.340830 2.527737 22 H 4.156475 4.894343 4.755015 5.948546 3.406862 23 H 4.795817 5.309954 5.371527 6.197511 3.129488 11 12 13 14 15 11 C 0.000000 12 C 1.398934 0.000000 13 C 2.391097 1.388181 0.000000 14 H 2.151479 3.388353 3.813694 0.000000 15 H 1.099499 2.170863 3.391962 2.478203 0.000000 16 H 2.174355 1.099159 2.168649 4.293932 2.510280 17 H 3.395195 2.165911 1.102285 4.893900 4.309761 18 C 2.515482 2.920708 2.527383 2.220373 3.492994 19 H 3.357067 3.757777 3.182374 2.558748 4.288281 20 H 3.122466 3.661020 3.379861 2.561599 3.959842 21 C 2.859851 2.480353 1.505528 3.526755 3.949142 22 H 3.888244 3.419079 2.181374 4.314592 4.987424 23 H 3.269626 2.853319 2.123071 4.086754 4.265223 16 17 18 19 20 16 H 0.000000 17 H 2.511342 0.000000 18 C 4.017614 3.509446 0.000000 19 H 4.846754 4.031528 1.125415 0.000000 20 H 4.713309 4.333979 1.127036 1.794690 0.000000 21 C 3.456234 2.234120 1.532923 2.190717 2.183755 22 H 4.324807 2.493284 2.196222 2.339647 2.794955 23 H 3.687630 2.684853 2.178250 3.014670 2.302024 21 22 23 21 C 0.000000 22 H 1.122437 0.000000 23 H 1.129679 1.806073 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 2.163734 -0.004122 0.190090 2 6 0 0.289320 0.709179 -1.049048 3 1 0 -0.101558 1.354963 -1.838447 4 6 0 0.267496 -0.709974 -1.021491 5 1 0 -0.183600 -1.363205 -1.774586 6 6 0 1.459591 -1.145476 -0.240206 7 6 0 1.472557 1.141328 -0.260821 8 8 0 1.940943 -2.226507 0.059468 9 8 0 1.920683 2.216462 0.103562 10 6 0 -1.396954 1.371078 0.209312 11 6 0 -0.907578 0.822462 1.378506 12 6 0 -0.770412 -0.566907 1.467132 13 6 0 -1.200668 -1.337488 0.395623 14 1 0 -1.322334 2.457976 0.043616 15 1 0 -0.472599 1.471389 2.152190 16 1 0 -0.230827 -1.022262 2.309540 17 1 0 -0.963638 -2.413066 0.351099 18 6 0 -2.385692 0.635732 -0.648303 19 1 0 -2.161862 0.821718 -1.735441 20 1 0 -3.411419 1.067741 -0.470928 21 6 0 -2.411767 -0.871014 -0.367432 22 1 0 -2.542513 -1.449174 -1.320586 23 1 0 -3.307883 -1.106259 0.278951 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2545730 0.8612478 0.6523347 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6306530100 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\endo\JOH_endo_OST2_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999960 0.007691 -0.002992 0.003315 Ang= 1.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.490437607125E-01 A.U. after 15 cycles NFock= 14 Conv=0.37D-08 -V/T= 0.9990 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 -0.000560995 0.000054481 -0.001088483 2 6 -0.001266073 -0.012462434 0.003424866 3 1 0.001239576 -0.000743702 -0.000274798 4 6 -0.001761071 0.013662926 -0.000783593 5 1 -0.000327046 0.001155417 -0.000855588 6 6 -0.001729495 0.003307741 0.003983668 7 6 0.003085877 -0.003394262 -0.005038981 8 8 0.000513075 0.000408503 -0.000895201 9 8 -0.001927369 -0.000117265 0.002363466 10 6 0.007627921 0.000018127 0.013610759 11 6 -0.003586113 -0.002872147 -0.005466278 12 6 0.002425702 0.000753463 -0.005429188 13 6 0.011126414 0.000213747 0.008852175 14 1 0.000531767 0.000021246 0.001139424 15 1 -0.000722785 0.000127307 -0.001690864 16 1 -0.001998750 0.000068199 -0.000252850 17 1 0.001499776 0.000050817 -0.000142360 18 6 -0.002708614 -0.003879923 -0.003891788 19 1 0.000694435 -0.000860766 -0.001751540 20 1 -0.001982139 -0.001494349 -0.001727226 21 6 -0.006096105 0.003654570 -0.004371220 22 1 -0.002375860 0.001825257 -0.001610769 23 1 -0.001702127 0.000503047 0.001896368 ------------------------------------------------------------------- Cartesian Forces: Max 0.013662926 RMS 0.004054789 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013347849 RMS 0.002038016 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 23 25 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 --- -0.11076 -0.00358 0.00253 0.00704 0.01116 Eigenvalues --- 0.01266 0.01532 0.01603 0.01885 0.02174 Eigenvalues --- 0.02351 0.02478 0.03302 0.03444 0.03990 Eigenvalues --- 0.04232 0.04479 0.04845 0.05074 0.05936 Eigenvalues --- 0.06909 0.07308 0.07371 0.07534 0.08320 Eigenvalues --- 0.08787 0.09097 0.09498 0.10042 0.10731 Eigenvalues --- 0.10918 0.12831 0.13534 0.14950 0.15742 Eigenvalues --- 0.15942 0.20260 0.22402 0.24968 0.25879 Eigenvalues --- 0.27345 0.27923 0.29402 0.33159 0.35078 Eigenvalues --- 0.35466 0.35645 0.35703 0.35781 0.35859 Eigenvalues --- 0.35987 0.36682 0.36844 0.37018 0.38428 Eigenvalues --- 0.38998 0.45512 0.50102 0.55202 0.58058 Eigenvalues --- 0.74831 1.10361 1.211621000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R6 R9 R4 D49 R12 1 0.59045 0.53764 -0.17722 -0.15393 -0.14484 D8 D6 D68 R17 D31 1 -0.13101 0.12992 0.12834 -0.11978 0.11508 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07111 -0.01096 0.00310 -0.11076 2 R2 0.07358 -0.00322 -0.00077 -0.00358 3 R3 -0.00064 -0.00609 0.00158 0.00253 4 R4 -0.00160 -0.17722 0.00102 0.00704 5 R5 0.00232 -0.02230 -0.00134 0.01116 6 R6 -0.48263 0.59045 -0.00006 0.01266 7 R7 -0.00076 -0.00448 0.00060 0.01532 8 R8 -0.00258 -0.01730 -0.00051 0.01603 9 R9 -0.42132 0.53764 0.00003 0.01885 10 R10 -0.00193 -0.01427 0.00116 0.02174 11 R11 -0.00191 -0.01423 -0.00024 0.02351 12 R12 0.00322 -0.14484 0.00022 0.02478 13 R13 -0.00137 0.00016 -0.00039 0.03302 14 R14 0.00702 -0.03864 -0.00011 0.03444 15 R15 -0.10332 0.08701 -0.00259 0.03990 16 R16 -0.00175 0.00458 -0.00020 0.04232 17 R17 0.00917 -0.11978 0.00023 0.04479 18 R18 -0.00173 0.00657 0.00024 0.04845 19 R19 -0.00138 0.00000 0.00050 0.05074 20 R20 0.00340 -0.03311 0.00038 0.05936 21 R21 -0.00254 0.00217 0.00019 0.06909 22 R22 -0.00279 0.00471 -0.00053 0.07308 23 R23 -0.10159 -0.01272 0.00172 0.07371 24 R24 -0.00236 0.00122 0.00025 0.07534 25 R25 -0.00295 0.00542 -0.00001 0.08320 26 A1 0.06798 -0.04025 0.00041 0.08787 27 A2 0.06873 0.02869 -0.00119 0.09097 28 A3 -0.15676 0.01267 0.00237 0.09498 29 A4 0.03121 -0.06832 -0.00089 0.10042 30 A5 0.03803 0.02232 0.00092 0.10731 31 A6 0.01001 -0.00668 -0.00075 0.10918 32 A7 0.04841 -0.05179 0.00206 0.12831 33 A8 0.06896 0.03376 0.00095 0.13534 34 A9 0.04561 0.02017 -0.00090 0.14950 35 A10 0.06706 -0.03102 0.00015 0.15742 36 A11 -0.16475 0.00470 0.00037 0.15942 37 A12 -0.00528 -0.05779 -0.00082 0.20260 38 A13 0.02258 -0.03204 -0.00107 0.22402 39 A14 -0.07482 -0.00079 -0.00006 0.24968 40 A15 0.07100 -0.00661 -0.00206 0.25879 41 A16 0.00725 0.00815 -0.00341 0.27345 42 A17 -0.07093 -0.00222 -0.00562 0.27923 43 A18 0.06585 -0.01220 -0.00148 0.29402 44 A19 -0.00049 0.01384 0.00331 0.33159 45 A20 0.00811 -0.03393 0.00400 0.35078 46 A21 0.01650 -0.02220 0.00212 0.35466 47 A22 0.01173 -0.06009 -0.00007 0.35645 48 A23 0.02517 0.01027 0.00336 0.35703 49 A24 -0.06731 0.03085 0.00076 0.35781 50 A25 0.02945 -0.00355 0.00124 0.35859 51 A26 0.02311 0.01650 -0.00001 0.35987 52 A27 -0.00359 0.00599 -0.00361 0.36682 53 A28 -0.01991 -0.02902 0.00034 0.36844 54 A29 0.02970 0.00798 0.00083 0.37018 55 A30 -0.02276 -0.02517 0.00703 0.38428 56 A31 -0.00775 0.01407 -0.01721 0.38998 57 A32 -0.01826 -0.02311 0.00982 0.45512 58 A33 0.07459 -0.05628 0.00484 0.50102 59 A34 -0.02103 -0.03659 -0.00259 0.55202 60 A35 0.02314 0.02050 -0.00025 0.58058 61 A36 -0.07026 0.02920 -0.00593 0.74831 62 A37 0.03230 -0.00087 0.00010 1.10361 63 A38 0.00131 0.01491 -0.00171 1.21162 64 A39 -0.00525 -0.01190 0.000001000.00000 65 A40 0.02454 0.00532 0.000001000.00000 66 A41 0.00178 -0.00138 0.000001000.00000 67 A42 -0.01970 0.00431 0.000001000.00000 68 A43 -0.00407 -0.01208 0.000001000.00000 69 A44 0.02260 0.01573 0.000001000.00000 70 A45 -0.00512 0.00671 0.000001000.00000 71 A46 0.00332 -0.00917 0.000001000.00000 72 A47 -0.01663 0.00326 0.000001000.00000 73 A48 -0.00529 -0.01753 0.000001000.00000 74 A49 0.00076 -0.00124 0.000001000.00000 75 D1 -0.24160 0.02519 0.000001000.00000 76 D2 -0.13764 0.04801 0.000001000.00000 77 D3 0.24288 -0.02777 0.000001000.00000 78 D4 0.14053 -0.03796 0.000001000.00000 79 D5 0.00337 0.00426 0.000001000.00000 80 D6 -0.15239 0.12992 0.000001000.00000 81 D7 -0.08190 0.09017 0.000001000.00000 82 D8 0.15560 -0.13101 0.000001000.00000 83 D9 -0.00016 -0.00535 0.000001000.00000 84 D10 0.07033 -0.04510 0.000001000.00000 85 D11 0.08134 -0.07916 0.000001000.00000 86 D12 -0.07442 0.04650 0.000001000.00000 87 D13 -0.00393 0.00675 0.000001000.00000 88 D14 -0.08170 -0.10785 0.000001000.00000 89 D15 0.04647 -0.09376 0.000001000.00000 90 D16 -0.14961 0.02117 0.000001000.00000 91 D17 -0.02143 0.03526 0.000001000.00000 92 D18 -0.10461 0.00025 0.000001000.00000 93 D19 0.02357 0.01434 0.000001000.00000 94 D20 0.04216 0.01924 0.000001000.00000 95 D21 0.07356 0.01699 0.000001000.00000 96 D22 0.10779 -0.00095 0.000001000.00000 97 D23 -0.04258 0.01303 0.000001000.00000 98 D24 -0.01118 0.01078 0.000001000.00000 99 D25 0.02305 -0.00716 0.000001000.00000 100 D26 -0.10755 0.01171 0.000001000.00000 101 D27 -0.07615 0.00946 0.000001000.00000 102 D28 -0.04192 -0.00848 0.000001000.00000 103 D29 0.14767 -0.01213 0.000001000.00000 104 D30 0.01581 -0.04046 0.000001000.00000 105 D31 0.07452 0.11508 0.000001000.00000 106 D32 -0.05735 0.08676 0.000001000.00000 107 D33 0.05603 0.02814 0.000001000.00000 108 D34 -0.07584 -0.00019 0.000001000.00000 109 D35 0.03995 -0.00001 0.000001000.00000 110 D36 0.00272 -0.00305 0.000001000.00000 111 D37 -0.04162 0.01659 0.000001000.00000 112 D38 -0.05035 -0.00398 0.000001000.00000 113 D39 -0.08759 -0.00702 0.000001000.00000 114 D40 -0.13192 0.01262 0.000001000.00000 115 D41 0.11507 0.00131 0.000001000.00000 116 D42 0.07784 -0.00173 0.000001000.00000 117 D43 0.03350 0.01791 0.000001000.00000 118 D44 0.02406 -0.02309 0.000001000.00000 119 D45 0.01960 -0.06636 0.000001000.00000 120 D46 -0.00616 0.02125 0.000001000.00000 121 D47 -0.01062 -0.02202 0.000001000.00000 122 D48 0.03282 -0.11067 0.000001000.00000 123 D49 0.02836 -0.15393 0.000001000.00000 124 D50 -0.01815 0.01148 0.000001000.00000 125 D51 -0.01806 0.01166 0.000001000.00000 126 D52 -0.02534 0.03186 0.000001000.00000 127 D53 -0.02760 0.08542 0.000001000.00000 128 D54 -0.02750 0.08560 0.000001000.00000 129 D55 -0.03479 0.10580 0.000001000.00000 130 D56 0.01007 -0.04440 0.000001000.00000 131 D57 0.01016 -0.04422 0.000001000.00000 132 D58 0.00288 -0.02402 0.000001000.00000 133 D59 0.00590 0.00257 0.000001000.00000 134 D60 -0.00193 -0.02498 0.000001000.00000 135 D61 0.00860 0.04209 0.000001000.00000 136 D62 0.00077 0.01454 0.000001000.00000 137 D63 -0.08043 0.04960 0.000001000.00000 138 D64 0.00302 -0.02645 0.000001000.00000 139 D65 -0.02739 0.09780 0.000001000.00000 140 D66 -0.07149 0.08014 0.000001000.00000 141 D67 0.01196 0.00408 0.000001000.00000 142 D68 -0.01845 0.12834 0.000001000.00000 143 D69 0.06727 -0.05166 0.000001000.00000 144 D70 0.05854 -0.03001 0.000001000.00000 145 D71 0.05872 -0.03330 0.000001000.00000 146 D72 0.01641 -0.09209 0.000001000.00000 147 D73 0.00768 -0.07044 0.000001000.00000 148 D74 0.00786 -0.07374 0.000001000.00000 149 D75 -0.01413 0.03298 0.000001000.00000 150 D76 -0.02286 0.05463 0.000001000.00000 151 D77 -0.02269 0.05134 0.000001000.00000 152 D78 0.00304 -0.00986 0.000001000.00000 153 D79 0.00563 -0.03316 0.000001000.00000 154 D80 0.01739 -0.02310 0.000001000.00000 155 D81 0.00758 0.01645 0.000001000.00000 156 D82 0.01017 -0.00686 0.000001000.00000 157 D83 0.02193 0.00320 0.000001000.00000 158 D84 -0.00377 0.01028 0.000001000.00000 159 D85 -0.00118 -0.01302 0.000001000.00000 160 D86 0.01058 -0.00296 0.000001000.00000 RFO step: Lambda0=8.658992258D-05 Lambda=-3.99953091D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08582003 RMS(Int)= 0.00336978 Iteration 2 RMS(Cart)= 0.00417812 RMS(Int)= 0.00079916 Iteration 3 RMS(Cart)= 0.00001147 RMS(Int)= 0.00079911 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00079911 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66154 -0.00176 0.00000 0.00077 0.00105 2.66259 R2 2.66787 -0.00211 0.00000 -0.00617 -0.00593 2.66193 R3 2.06402 -0.00030 0.00000 0.00216 0.00216 2.06618 R4 2.68263 -0.01335 0.00000 -0.00141 -0.00232 2.68031 R5 2.80807 0.00098 0.00000 0.00298 0.00285 2.81092 R6 4.16816 0.00019 0.00000 -0.09411 -0.09418 4.07399 R7 2.06781 -0.00138 0.00000 -0.00012 -0.00012 2.06769 R8 2.81636 -0.00055 0.00000 -0.00350 -0.00355 2.81282 R9 4.03424 0.00326 0.00000 0.06408 0.06379 4.09803 R10 2.30681 -0.00037 0.00000 -0.00093 -0.00093 2.30588 R11 2.30632 -0.00018 0.00000 -0.00103 -0.00103 2.30529 R12 2.60993 0.00784 0.00000 0.01123 0.01154 2.62147 R13 2.08245 0.00006 0.00000 0.00227 0.00227 2.08472 R14 2.83701 -0.00837 0.00000 -0.00547 -0.00561 2.83139 R15 2.64360 -0.00157 0.00000 -0.00604 -0.00508 2.63852 R16 2.07775 0.00162 0.00000 0.00143 0.00143 2.07918 R17 2.62328 0.00420 0.00000 0.00284 0.00345 2.62673 R18 2.07711 0.00104 0.00000 0.00137 0.00137 2.07848 R19 2.08302 -0.00032 0.00000 -0.00026 -0.00026 2.08276 R20 2.84503 -0.01009 0.00000 -0.01478 -0.01492 2.83011 R21 2.12673 -0.00201 0.00000 -0.00066 -0.00066 2.12606 R22 2.12979 -0.00214 0.00000 -0.00107 -0.00107 2.12872 R23 2.89680 -0.00818 0.00000 -0.00878 -0.00917 2.88764 R24 2.12110 -0.00252 0.00000 0.00173 0.00173 2.12283 R25 2.13478 -0.00251 0.00000 -0.00259 -0.00259 2.13219 A1 1.89142 -0.00361 0.00000 -0.00394 -0.00398 1.88744 A2 2.21379 -0.00150 0.00000 -0.01683 -0.01667 2.19712 A3 2.09023 0.00081 0.00000 0.01029 0.01017 2.10040 A4 1.53209 -0.00048 0.00000 0.02865 0.02986 1.56195 A5 1.86782 0.00079 0.00000 -0.00309 -0.00309 1.86473 A6 1.85164 0.00051 0.00000 0.00811 0.00514 1.85678 A7 1.79145 -0.00026 0.00000 -0.02079 -0.01930 1.77215 A8 2.20157 -0.00141 0.00000 -0.00357 -0.00373 2.19784 A9 1.86503 0.00085 0.00000 0.00039 0.00025 1.86528 A10 1.89369 0.00120 0.00000 0.00215 -0.00135 1.89233 A11 2.11308 0.00021 0.00000 0.00601 0.00647 2.11955 A12 1.56867 -0.00067 0.00000 -0.04861 -0.04748 1.52118 A13 1.68727 0.00033 0.00000 0.05026 0.05158 1.73885 A14 1.89996 0.00125 0.00000 0.00356 0.00271 1.90267 A15 2.03254 -0.00093 0.00000 -0.00715 -0.00753 2.02501 A16 2.35023 -0.00030 0.00000 0.00529 0.00493 2.35516 A17 1.90001 0.00071 0.00000 0.00552 0.00376 1.90377 A18 2.02598 -0.00070 0.00000 0.00115 0.00010 2.02608 A19 2.35596 0.00008 0.00000 -0.00227 -0.00336 2.35260 A20 1.66380 0.00072 0.00000 0.02280 0.02219 1.68599 A21 1.72989 0.00017 0.00000 -0.00513 -0.00414 1.72575 A22 1.60141 -0.00086 0.00000 0.04196 0.04159 1.64301 A23 2.08873 -0.00003 0.00000 -0.00740 -0.00758 2.08115 A24 2.12046 -0.00036 0.00000 -0.00790 -0.00932 2.11114 A25 2.02841 0.00036 0.00000 -0.00398 -0.00435 2.02406 A26 2.07474 -0.00227 0.00000 -0.00538 -0.00537 2.06938 A27 2.09605 0.00200 0.00000 0.00038 0.00025 2.09630 A28 2.09763 0.00033 0.00000 0.00239 0.00229 2.09992 A29 2.06237 -0.00200 0.00000 -0.00218 -0.00345 2.05892 A30 2.10381 0.00047 0.00000 -0.00185 -0.00405 2.09976 A31 2.11036 0.00141 0.00000 -0.00769 -0.00950 2.10086 A32 1.70728 0.00046 0.00000 -0.05017 -0.05050 1.65678 A33 1.68315 0.00108 0.00000 0.00102 0.00201 1.68517 A34 1.69684 -0.00165 0.00000 0.01574 0.01515 1.71199 A35 2.10155 -0.00076 0.00000 0.00350 0.00308 2.10463 A36 2.05845 0.00081 0.00000 0.01770 0.01754 2.07599 A37 2.04299 -0.00002 0.00000 -0.00669 -0.00671 2.03628 A38 1.91760 -0.00048 0.00000 0.00399 0.00452 1.92212 A39 1.89836 -0.00054 0.00000 -0.00673 -0.00619 1.89218 A40 1.96924 0.00161 0.00000 0.00464 0.00290 1.97214 A41 1.84387 0.00084 0.00000 0.00611 0.00584 1.84971 A42 1.92071 -0.00123 0.00000 -0.00742 -0.00723 1.91348 A43 1.90970 -0.00025 0.00000 -0.00052 0.00034 1.91004 A44 1.96463 0.00227 0.00000 0.01195 0.00988 1.97451 A45 1.94389 -0.00084 0.00000 -0.01264 -0.01190 1.93199 A46 1.85833 -0.00058 0.00000 0.00736 0.00788 1.86621 A47 1.93124 -0.00154 0.00000 -0.00481 -0.00440 1.92684 A48 1.89971 -0.00013 0.00000 -0.00308 -0.00234 1.89737 A49 1.86108 0.00080 0.00000 0.00134 0.00105 1.86213 D1 0.01378 -0.00077 0.00000 -0.03967 -0.03893 -0.02515 D2 3.12773 -0.00016 0.00000 0.01212 0.01270 3.14043 D3 -0.02793 0.00027 0.00000 0.06797 0.06728 0.03935 D4 3.06831 0.00185 0.00000 0.14845 0.14768 -3.06719 D5 -0.04622 0.00028 0.00000 0.02112 0.02116 -0.02506 D6 2.61988 -0.00029 0.00000 0.02909 0.02964 2.64952 D7 -1.86101 0.00091 0.00000 0.08661 0.08741 -1.77360 D8 -2.68863 -0.00032 0.00000 0.03718 0.03657 -2.65206 D9 -0.02253 -0.00088 0.00000 0.04516 0.04505 0.02252 D10 1.77976 0.00032 0.00000 0.10268 0.10282 1.88259 D11 1.69114 -0.00057 0.00000 0.05838 0.05734 1.74849 D12 -1.92594 -0.00113 0.00000 0.06636 0.06582 -1.86012 D13 -0.12365 0.00006 0.00000 0.12387 0.12360 -0.00005 D14 -2.65278 0.00073 0.00000 -0.04728 -0.04731 -2.70009 D15 0.54642 -0.00125 0.00000 -0.14970 -0.14928 0.39714 D16 0.03175 0.00049 0.00000 -0.07087 -0.07055 -0.03881 D17 -3.05224 -0.00150 0.00000 -0.17329 -0.17253 3.05842 D18 1.97694 0.00124 0.00000 -0.07169 -0.07389 1.90305 D19 -1.10704 -0.00075 0.00000 -0.17411 -0.17586 -1.28291 D20 -2.95197 -0.00017 0.00000 -0.09900 -0.09876 -3.05073 D21 -0.83601 0.00002 0.00000 -0.10214 -0.10201 -0.93802 D22 1.20445 0.00024 0.00000 -0.09858 -0.09854 1.10590 D23 1.10013 0.00149 0.00000 -0.09227 -0.09253 1.00760 D24 -3.06709 0.00167 0.00000 -0.09540 -0.09578 3.12031 D25 -1.02664 0.00189 0.00000 -0.09184 -0.09231 -1.11895 D26 -0.85709 0.00053 0.00000 -0.08340 -0.08321 -0.94030 D27 1.25887 0.00072 0.00000 -0.08654 -0.08645 1.17241 D28 -2.98386 0.00094 0.00000 -0.08298 -0.08299 -3.06685 D29 0.00620 0.00105 0.00000 -0.00499 -0.00546 0.00074 D30 -3.10060 0.00029 0.00000 -0.06988 -0.07071 3.11188 D31 2.70151 -0.00002 0.00000 -0.00056 -0.00071 2.70081 D32 -0.40529 -0.00078 0.00000 -0.06545 -0.06595 -0.47124 D33 -1.94283 -0.00057 0.00000 -0.02612 -0.02397 -1.96680 D34 1.23356 -0.00133 0.00000 -0.09101 -0.08922 1.14434 D35 -0.89472 -0.00212 0.00000 -0.12110 -0.12068 -1.01540 D36 -3.02373 -0.00168 0.00000 -0.11397 -0.11398 -3.13771 D37 1.19292 -0.00156 0.00000 -0.11040 -0.11056 1.08236 D38 -3.13578 -0.00062 0.00000 -0.09711 -0.09725 3.05015 D39 1.01839 -0.00019 0.00000 -0.08998 -0.09055 0.92784 D40 -1.04815 -0.00006 0.00000 -0.08641 -0.08713 -1.13528 D41 1.03050 -0.00077 0.00000 -0.10003 -0.09952 0.93097 D42 -1.09851 -0.00033 0.00000 -0.09290 -0.09283 -1.19134 D43 3.11813 -0.00021 0.00000 -0.08933 -0.08941 3.02872 D44 -1.11767 -0.00017 0.00000 -0.03413 -0.03302 -1.15069 D45 1.84051 0.00020 0.00000 -0.04992 -0.04935 1.79116 D46 -2.92701 -0.00080 0.00000 -0.04026 -0.03976 -2.96677 D47 0.03117 -0.00043 0.00000 -0.05605 -0.05609 -0.02492 D48 0.54646 -0.00080 0.00000 0.02851 0.02837 0.57483 D49 -2.77855 -0.00043 0.00000 0.01272 0.01204 -2.76651 D50 -0.78650 0.00001 0.00000 -0.04511 -0.04586 -0.83236 D51 -2.79701 -0.00043 0.00000 -0.05082 -0.05184 -2.84884 D52 1.36383 -0.00080 0.00000 -0.04849 -0.04982 1.31401 D53 -2.48537 -0.00026 0.00000 -0.09717 -0.09651 -2.58189 D54 1.78730 -0.00070 0.00000 -0.10289 -0.10249 1.68481 D55 -0.33504 -0.00107 0.00000 -0.10055 -0.10048 -0.43552 D56 0.97726 -0.00019 0.00000 -0.03006 -0.02995 0.94730 D57 -1.03325 -0.00063 0.00000 -0.03577 -0.03593 -1.06918 D58 3.12759 -0.00100 0.00000 -0.03344 -0.03391 3.09367 D59 -0.05811 0.00071 0.00000 0.02007 0.01962 -0.03849 D60 2.96103 -0.00027 0.00000 -0.08809 -0.08896 2.87208 D61 -3.01612 0.00015 0.00000 0.03609 0.03621 -2.97991 D62 0.00303 -0.00083 0.00000 -0.07206 -0.07237 -0.06934 D63 1.18238 -0.00134 0.00000 -0.00381 -0.00534 1.17704 D64 2.96662 0.00003 0.00000 -0.03328 -0.03373 2.93290 D65 -0.60662 0.00010 0.00000 0.00213 0.00223 -0.60439 D66 -1.83629 -0.00028 0.00000 0.10434 0.10291 -1.73338 D67 -0.05204 0.00108 0.00000 0.07486 0.07452 0.02248 D68 2.65790 0.00116 0.00000 0.11028 0.11048 2.76838 D69 -1.03146 0.00090 0.00000 -0.02904 -0.02801 -1.05947 D70 1.14925 -0.00005 0.00000 -0.03611 -0.03560 1.11365 D71 -3.11167 0.00014 0.00000 -0.03681 -0.03602 3.13549 D72 0.76366 0.00070 0.00000 -0.07375 -0.07365 0.69001 D73 2.94437 -0.00025 0.00000 -0.08082 -0.08125 2.86313 D74 -1.31655 -0.00007 0.00000 -0.08152 -0.08167 -1.39822 D75 -2.79507 0.00057 0.00000 -0.03725 -0.03694 -2.83202 D76 -0.61436 -0.00038 0.00000 -0.04432 -0.04454 -0.65890 D77 1.40790 -0.00019 0.00000 -0.04502 -0.04496 1.36294 D78 -0.28636 0.00043 0.00000 0.11592 0.11604 -0.17033 D79 -2.47398 0.00101 0.00000 0.12731 0.12774 -2.34625 D80 1.76957 0.00100 0.00000 0.13027 0.13036 1.89992 D81 1.86224 0.00004 0.00000 0.11890 0.11860 1.98084 D82 -0.32538 0.00062 0.00000 0.13029 0.13030 -0.19508 D83 -2.36501 0.00061 0.00000 0.13325 0.13292 -2.23210 D84 -2.40228 0.00022 0.00000 0.12176 0.12174 -2.28054 D85 1.69328 0.00080 0.00000 0.13315 0.13344 1.82672 D86 -0.34635 0.00079 0.00000 0.13611 0.13606 -0.21029 Item Value Threshold Converged? Maximum Force 0.013348 0.000450 NO RMS Force 0.002038 0.000300 NO Maximum Displacement 0.432220 0.001800 NO RMS Displacement 0.085768 0.001200 NO Predicted change in Energy=-3.023449D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.069285 -0.028470 -0.440798 2 6 0 -0.270750 0.724600 0.887627 3 1 0 0.096351 1.372534 1.688183 4 6 0 -0.231799 -0.693215 0.881770 5 1 0 0.190484 -1.327112 1.667304 6 6 0 -1.371043 -1.153233 0.041488 7 6 0 -1.451679 1.126616 0.077458 8 8 0 -1.790456 -2.240012 -0.321742 9 8 0 -1.992474 2.187980 -0.185647 10 6 0 1.355747 1.382860 -0.364947 11 6 0 0.953407 0.715435 -1.512576 12 6 0 0.962905 -0.680777 -1.510956 13 6 0 1.421534 -1.328217 -0.369641 14 1 0 1.197193 2.472113 -0.291446 15 1 0 0.460779 1.266536 -2.327539 16 1 0 0.422720 -1.240411 -2.288613 17 1 0 1.268478 -2.411949 -0.239901 18 6 0 2.416375 0.812584 0.526559 19 1 0 2.219916 1.101691 1.595946 20 1 0 3.402129 1.284608 0.253763 21 6 0 2.533176 -0.707194 0.418700 22 1 0 2.600696 -1.168248 1.440852 23 1 0 3.494908 -0.959363 -0.114743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.359354 0.000000 3 H 3.344451 1.093377 0.000000 4 C 2.359539 1.418362 2.241719 0.000000 5 H 3.352182 2.242800 2.701367 1.094172 0.000000 6 C 1.408983 2.335134 3.353260 1.488478 2.260946 7 C 1.408634 1.487476 2.247512 2.333840 3.353370 8 O 2.232228 3.544150 4.544264 2.504083 2.951917 9 O 2.232409 2.501545 2.922222 3.541276 4.533718 10 C 3.705192 2.155861 2.408636 2.895633 3.582154 11 C 3.292228 2.694368 3.378045 3.020249 3.855604 12 C 3.280993 3.041412 3.898909 2.674437 3.334025 13 C 3.725617 2.942551 3.644833 2.168587 2.380049 14 H 4.116442 2.568827 2.517908 3.665754 4.391386 15 H 3.411459 3.341574 4.033617 3.823604 4.770622 16 H 3.330662 3.798772 4.769582 3.283161 3.963677 17 H 4.106336 3.671305 4.406098 2.542248 2.444662 18 C 4.665222 2.712702 2.654322 3.066991 3.291533 19 H 4.880864 2.616741 2.142753 3.121320 3.165875 20 H 5.669475 3.769009 3.604644 4.184687 4.374224 21 C 4.730967 3.183069 3.446008 2.803518 2.726080 22 H 5.162211 3.483409 3.576100 2.925963 2.426034 23 H 5.650939 4.245074 4.498719 3.866810 3.772286 6 7 8 9 10 6 C 0.000000 7 C 2.281558 0.000000 8 O 1.220218 3.407098 0.000000 9 O 3.406093 1.219908 4.434687 0.000000 10 C 3.745976 2.853598 4.798506 3.448325 0.000000 11 C 3.363049 2.912339 4.204942 3.550682 1.387223 12 C 2.842641 3.408804 3.380302 4.326716 2.392960 13 C 2.828097 3.805451 3.339243 4.904380 2.711879 14 H 4.455313 2.993823 5.579524 3.204044 1.103184 15 H 3.850083 3.075887 4.624625 3.384554 2.160154 16 H 2.941862 3.835946 3.125049 4.691428 3.384167 17 H 2.937791 4.474529 3.064855 5.638803 3.797871 18 C 4.294679 3.906681 5.266440 4.672997 1.498309 19 H 4.516194 3.973290 5.561258 4.700885 2.161237 20 H 5.363888 4.859577 6.302149 5.487339 2.140125 21 C 3.947678 4.399815 4.646674 5.406364 2.523642 22 H 4.211075 4.852524 4.851560 5.916669 3.364366 23 H 4.872317 5.371869 5.442240 6.326306 3.181921 11 12 13 14 15 11 C 0.000000 12 C 1.396244 0.000000 13 C 2.387877 1.390007 0.000000 14 H 2.153256 3.388629 3.807749 0.000000 15 H 1.100254 2.170476 3.389566 2.478184 0.000000 16 H 2.170068 1.099883 2.165132 4.286178 2.507538 17 H 3.391091 2.169312 1.102149 4.884854 4.306026 18 C 2.511531 2.914476 2.525057 2.215756 3.489457 19 H 3.378780 3.796065 3.225740 2.546815 4.302961 20 H 3.072483 3.595383 3.337400 2.563038 3.913436 21 C 2.872172 2.487975 1.497631 3.520959 3.966392 22 H 3.870990 3.410742 2.166541 4.268830 4.970733 23 H 3.349345 2.904834 2.121298 4.133491 4.365436 16 17 18 19 20 16 H 0.000000 17 H 2.506996 0.000000 18 C 4.014306 3.507526 0.000000 19 H 4.879053 4.076915 1.125063 0.000000 20 H 4.660073 4.296591 1.126469 1.797927 0.000000 21 C 3.473887 2.222477 1.528071 2.180850 2.179348 22 H 4.319456 2.479219 2.189429 2.306875 2.840418 23 H 3.773996 2.661326 2.171243 2.966481 2.275920 21 22 23 21 C 0.000000 22 H 1.123354 0.000000 23 H 1.128308 1.806412 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 2.148028 -0.076672 0.227218 2 6 0 0.308106 0.752413 -0.995017 3 1 0 -0.081981 1.437606 -1.752523 4 6 0 0.250495 -0.663847 -1.046367 5 1 0 -0.211239 -1.259255 -1.839779 6 6 0 1.416134 -1.171983 -0.272642 7 6 0 1.525701 1.106271 -0.217307 8 8 0 1.835168 -2.277867 0.027964 9 8 0 2.090690 2.149276 0.067480 10 6 0 -1.258153 1.376482 0.348527 11 6 0 -0.819263 0.656843 1.450290 12 6 0 -0.847457 -0.737864 1.391180 13 6 0 -1.359889 -1.331452 0.243492 14 1 0 -1.088132 2.465935 0.313889 15 1 0 -0.287177 1.167479 2.266805 16 1 0 -0.284175 -1.335901 2.122485 17 1 0 -1.226617 -2.410498 0.062855 18 6 0 -2.361047 0.856532 -0.522224 19 1 0 -2.203596 1.187939 -1.585778 20 1 0 -3.328734 1.328170 -0.190449 21 6 0 -2.493728 -0.664966 -0.472821 22 1 0 -2.608152 -1.081908 -1.509638 23 1 0 -3.436677 -0.928050 0.088172 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2660532 0.8528746 0.6465496 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.4622106111 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\endo\JOH_endo_OST2_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999049 -0.034515 -0.001787 0.026588 Ang= -5.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.500272082380E-01 A.U. after 16 cycles NFock= 15 Conv=0.22D-08 -V/T= 0.9989 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 -0.001132841 -0.000391851 0.000561313 2 6 0.000286422 -0.010873548 0.000904259 3 1 -0.000093705 -0.000105437 -0.000506562 4 6 0.001152431 0.009048682 0.002392651 5 1 -0.001116376 0.000947863 -0.000613927 6 6 0.003014415 0.001806924 -0.001849069 7 6 -0.000519229 -0.001470834 0.001450541 8 8 -0.001026396 -0.001440598 0.001039551 9 8 0.000406467 0.001592903 -0.001515332 10 6 0.007189502 0.003108217 0.007551404 11 6 -0.001907915 -0.000184488 -0.004319927 12 6 -0.004043366 -0.000892780 0.000012065 13 6 0.005514409 0.000554608 0.004856438 14 1 -0.000061529 -0.000261537 0.001435038 15 1 0.000283983 -0.000116986 -0.001402432 16 1 0.001591433 -0.000320916 -0.002347476 17 1 0.000943340 0.000091009 -0.000691691 18 6 -0.003173752 -0.002381804 -0.001560677 19 1 0.000230160 0.000047580 -0.001709487 20 1 -0.001453251 -0.001032604 -0.001003922 21 6 -0.003551322 0.001207575 -0.002220274 22 1 -0.001398076 0.001312485 -0.001557488 23 1 -0.001134803 -0.000244462 0.001095004 ------------------------------------------------------------------- Cartesian Forces: Max 0.010873548 RMS 0.002747854 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008362957 RMS 0.001366155 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 33 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 --- -0.11105 0.00044 0.00244 0.00758 0.01267 Eigenvalues --- 0.01453 0.01517 0.01611 0.01903 0.02184 Eigenvalues --- 0.02381 0.02481 0.03330 0.03414 0.03935 Eigenvalues --- 0.04164 0.04520 0.04840 0.05070 0.05870 Eigenvalues --- 0.06849 0.07233 0.07416 0.07557 0.08367 Eigenvalues --- 0.08748 0.09193 0.09556 0.09995 0.10801 Eigenvalues --- 0.10998 0.12696 0.13533 0.14871 0.15597 Eigenvalues --- 0.15767 0.20359 0.22438 0.24976 0.25993 Eigenvalues --- 0.27396 0.28081 0.29405 0.33184 0.35117 Eigenvalues --- 0.35480 0.35646 0.35742 0.35783 0.35867 Eigenvalues --- 0.35989 0.36708 0.36871 0.37022 0.38493 Eigenvalues --- 0.40020 0.45771 0.50279 0.55194 0.58045 Eigenvalues --- 0.74895 1.10361 1.211721000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R6 R9 R4 D49 R12 1 0.58779 0.53791 -0.17686 -0.15400 -0.14740 D68 D6 D8 R17 D31 1 0.13457 0.13009 -0.12963 -0.11678 0.11483 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07122 -0.01089 0.00129 -0.11105 2 R2 0.07008 -0.00305 0.00133 0.00044 3 R3 -0.00103 -0.00601 -0.00056 0.00244 4 R4 0.00147 -0.17686 -0.00092 0.00758 5 R5 -0.00017 -0.02198 -0.00002 0.01267 6 R6 -0.48880 0.58779 0.00261 0.01453 7 R7 -0.00110 -0.00454 0.00032 0.01517 8 R8 0.00127 -0.01790 0.00090 0.01611 9 R9 -0.43062 0.53791 -0.00076 0.01903 10 R10 -0.00274 -0.01422 0.00106 0.02184 11 R11 -0.00272 -0.01421 -0.00010 0.02381 12 R12 0.00769 -0.14740 0.00049 0.02481 13 R13 -0.00208 0.00012 0.00021 0.03330 14 R14 0.00656 -0.03771 -0.00060 0.03414 15 R15 -0.10424 0.08708 0.00147 0.03935 16 R16 -0.00260 0.00454 -0.00029 0.04164 17 R17 0.01005 -0.11678 -0.00088 0.04520 18 R18 -0.00257 0.00673 0.00039 0.04840 19 R19 -0.00199 0.00003 -0.00030 0.05070 20 R20 0.00830 -0.03483 0.00017 0.05870 21 R21 -0.00365 0.00219 0.00012 0.06849 22 R22 -0.00399 0.00463 0.00028 0.07233 23 R23 -0.09659 -0.01303 -0.00017 0.07416 24 R24 -0.00349 0.00120 -0.00011 0.07557 25 R25 -0.00415 0.00545 0.00035 0.08367 26 A1 0.06182 -0.03935 0.00017 0.08748 27 A2 0.06279 0.03170 -0.00032 0.09193 28 A3 -0.15572 0.01267 0.00146 0.09556 29 A4 0.03626 -0.07102 -0.00039 0.09995 30 A5 0.03779 0.02122 -0.00068 0.10801 31 A6 0.01101 -0.00758 -0.00126 0.10998 32 A7 0.04714 -0.04606 -0.00057 0.12696 33 A8 0.06925 0.03134 -0.00075 0.13533 34 A9 0.03998 0.02178 -0.00016 0.14871 35 A10 0.06500 -0.02915 0.00017 0.15597 36 A11 -0.16194 0.00579 0.00084 0.15767 37 A12 0.00204 -0.05776 -0.00064 0.20359 38 A13 0.02653 -0.03625 0.00007 0.22438 39 A14 -0.07431 -0.00146 -0.00007 0.24976 40 A15 0.06953 -0.00694 -0.00191 0.25993 41 A16 0.00188 0.00776 -0.00067 0.27396 42 A17 -0.07398 -0.00119 -0.00429 0.28081 43 A18 0.07183 -0.01230 -0.00126 0.29405 44 A19 0.00635 0.01398 0.00111 0.33184 45 A20 0.01281 -0.03604 0.00168 0.35117 46 A21 0.01932 -0.02261 0.00103 0.35480 47 A22 0.01167 -0.05678 -0.00027 0.35646 48 A23 0.02124 0.01342 0.00191 0.35742 49 A24 -0.06868 0.03422 0.00075 0.35783 50 A25 0.02982 -0.00281 0.00098 0.35867 51 A26 0.02436 0.01403 0.00011 0.35989 52 A27 -0.00426 0.00623 -0.00134 0.36708 53 A28 -0.01989 -0.02807 0.00038 0.36871 54 A29 0.02727 0.00943 0.00079 0.37022 55 A30 -0.01990 -0.02708 0.00247 0.38493 56 A31 -0.00709 0.01120 -0.01289 0.40020 57 A32 -0.01191 -0.02398 0.00639 0.45771 58 A33 0.07577 -0.05586 0.00338 0.50279 59 A34 -0.01957 -0.03701 0.00020 0.55194 60 A35 0.02452 0.01730 0.00019 0.58045 61 A36 -0.07291 0.02848 -0.00318 0.74895 62 A37 0.03133 -0.00077 0.00013 1.10361 63 A38 0.00062 0.01428 0.00147 1.21172 64 A39 -0.00307 -0.01277 0.000001000.00000 65 A40 0.02087 0.00868 0.000001000.00000 66 A41 0.00171 -0.00151 0.000001000.00000 67 A42 -0.01766 0.00299 0.000001000.00000 68 A43 -0.00352 -0.01273 0.000001000.00000 69 A44 0.02340 0.01266 0.000001000.00000 70 A45 -0.00458 0.00745 0.000001000.00000 71 A46 0.00158 -0.00813 0.000001000.00000 72 A47 -0.01754 0.00432 0.000001000.00000 73 A48 -0.00483 -0.01666 0.000001000.00000 74 A49 0.00142 -0.00148 0.000001000.00000 75 D1 -0.23505 0.02581 0.000001000.00000 76 D2 -0.13457 0.04780 0.000001000.00000 77 D3 0.23323 -0.02733 0.000001000.00000 78 D4 0.13298 -0.03947 0.000001000.00000 79 D5 0.00283 0.00162 0.000001000.00000 80 D6 -0.15863 0.13009 0.000001000.00000 81 D7 -0.08406 0.08644 0.000001000.00000 82 D8 0.16018 -0.12963 0.000001000.00000 83 D9 -0.00127 -0.00115 0.000001000.00000 84 D10 0.07330 -0.04481 0.000001000.00000 85 D11 0.08743 -0.08349 0.000001000.00000 86 D12 -0.07403 0.04499 0.000001000.00000 87 D13 0.00055 0.00134 0.000001000.00000 88 D14 -0.06678 -0.11244 0.000001000.00000 89 D15 0.06143 -0.09795 0.000001000.00000 90 D16 -0.14063 0.01658 0.000001000.00000 91 D17 -0.01242 0.03107 0.000001000.00000 92 D18 -0.09676 -0.00322 0.000001000.00000 93 D19 0.03145 0.01127 0.000001000.00000 94 D20 0.04543 0.01304 0.000001000.00000 95 D21 0.07513 0.01271 0.000001000.00000 96 D22 0.11128 -0.00589 0.000001000.00000 97 D23 -0.03694 0.00676 0.000001000.00000 98 D24 -0.00724 0.00643 0.000001000.00000 99 D25 0.02892 -0.01216 0.000001000.00000 100 D26 -0.10074 0.00436 0.000001000.00000 101 D27 -0.07104 0.00403 0.000001000.00000 102 D28 -0.03489 -0.01456 0.000001000.00000 103 D29 0.14516 -0.01466 0.000001000.00000 104 D30 0.01856 -0.04293 0.000001000.00000 105 D31 0.06433 0.11483 0.000001000.00000 106 D32 -0.06228 0.08656 0.000001000.00000 107 D33 0.05125 0.02485 0.000001000.00000 108 D34 -0.07535 -0.00342 0.000001000.00000 109 D35 0.04309 -0.00477 0.000001000.00000 110 D36 0.00727 -0.00832 0.000001000.00000 111 D37 -0.03788 0.01257 0.000001000.00000 112 D38 -0.04415 -0.01086 0.000001000.00000 113 D39 -0.07997 -0.01441 0.000001000.00000 114 D40 -0.12512 0.00648 0.000001000.00000 115 D41 0.11871 -0.00536 0.000001000.00000 116 D42 0.08290 -0.00892 0.000001000.00000 117 D43 0.03775 0.01197 0.000001000.00000 118 D44 0.02957 -0.02434 0.000001000.00000 119 D45 0.02851 -0.07139 0.000001000.00000 120 D46 -0.00640 0.02059 0.000001000.00000 121 D47 -0.00746 -0.02646 0.000001000.00000 122 D48 0.03693 -0.10695 0.000001000.00000 123 D49 0.03588 -0.15400 0.000001000.00000 124 D50 -0.02007 0.01262 0.000001000.00000 125 D51 -0.02072 0.01388 0.000001000.00000 126 D52 -0.02768 0.03331 0.000001000.00000 127 D53 -0.02996 0.08429 0.000001000.00000 128 D54 -0.03061 0.08555 0.000001000.00000 129 D55 -0.03757 0.10498 0.000001000.00000 130 D56 0.01296 -0.04248 0.000001000.00000 131 D57 0.01231 -0.04122 0.000001000.00000 132 D58 0.00535 -0.02179 0.000001000.00000 133 D59 0.00560 -0.00027 0.000001000.00000 134 D60 0.00614 -0.02961 0.000001000.00000 135 D61 0.00479 0.04282 0.000001000.00000 136 D62 0.00534 0.01348 0.000001000.00000 137 D63 -0.07856 0.04883 0.000001000.00000 138 D64 0.00824 -0.02837 0.000001000.00000 139 D65 -0.03383 0.09994 0.000001000.00000 140 D66 -0.07735 0.08346 0.000001000.00000 141 D67 0.00946 0.00626 0.000001000.00000 142 D68 -0.03262 0.13457 0.000001000.00000 143 D69 0.06694 -0.04913 0.000001000.00000 144 D70 0.05779 -0.02810 0.000001000.00000 145 D71 0.05799 -0.03060 0.000001000.00000 146 D72 0.02370 -0.09194 0.000001000.00000 147 D73 0.01455 -0.07092 0.000001000.00000 148 D74 0.01475 -0.07341 0.000001000.00000 149 D75 -0.01707 0.03514 0.000001000.00000 150 D76 -0.02623 0.05617 0.000001000.00000 151 D77 -0.02602 0.05367 0.000001000.00000 152 D78 0.00404 -0.01169 0.000001000.00000 153 D79 0.00621 -0.03434 0.000001000.00000 154 D80 0.01726 -0.02522 0.000001000.00000 155 D81 0.00647 0.01514 0.000001000.00000 156 D82 0.00864 -0.00751 0.000001000.00000 157 D83 0.01968 0.00161 0.000001000.00000 158 D84 -0.00344 0.00779 0.000001000.00000 159 D85 -0.00127 -0.01486 0.000001000.00000 160 D86 0.00977 -0.00574 0.000001000.00000 RFO step: Lambda0=1.490686852D-05 Lambda=-2.19592613D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04883732 RMS(Int)= 0.00124522 Iteration 2 RMS(Cart)= 0.00148857 RMS(Int)= 0.00033341 Iteration 3 RMS(Cart)= 0.00000120 RMS(Int)= 0.00033341 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00033341 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66259 -0.00041 0.00000 -0.00111 -0.00079 2.66180 R2 2.66193 -0.00011 0.00000 0.00312 0.00342 2.66535 R3 2.06618 -0.00046 0.00000 -0.00222 -0.00222 2.06396 R4 2.68031 -0.00836 0.00000 -0.01346 -0.01403 2.66629 R5 2.81092 0.00056 0.00000 0.00014 0.00001 2.81094 R6 4.07399 0.00057 0.00000 0.05625 0.05646 4.13045 R7 2.06769 -0.00142 0.00000 -0.00096 -0.00096 2.06673 R8 2.81282 -0.00070 0.00000 0.00370 0.00360 2.81642 R9 4.09803 0.00078 0.00000 -0.04207 -0.04238 4.05565 R10 2.30588 0.00133 0.00000 0.00077 0.00077 2.30665 R11 2.30529 0.00153 0.00000 0.00148 0.00148 2.30677 R12 2.62147 0.00567 0.00000 0.00500 0.00482 2.62629 R13 2.08472 -0.00015 0.00000 -0.00151 -0.00151 2.08321 R14 2.83139 -0.00625 0.00000 -0.01215 -0.01176 2.81963 R15 2.63852 0.00104 0.00000 0.00297 0.00269 2.64121 R16 2.07918 0.00085 0.00000 0.00054 0.00054 2.07972 R17 2.62673 0.00280 0.00000 0.00627 0.00619 2.63293 R18 2.07848 0.00104 0.00000 0.00129 0.00129 2.07976 R19 2.08276 -0.00030 0.00000 0.00121 0.00121 2.08397 R20 2.83011 -0.00624 0.00000 -0.00750 -0.00754 2.82257 R21 2.12606 -0.00165 0.00000 -0.00357 -0.00357 2.12249 R22 2.12872 -0.00146 0.00000 -0.00015 -0.00015 2.12857 R23 2.88764 -0.00406 0.00000 -0.00737 -0.00691 2.88073 R24 2.12283 -0.00204 0.00000 -0.00172 -0.00172 2.12111 R25 2.13219 -0.00143 0.00000 -0.00289 -0.00289 2.12930 A1 1.88744 -0.00186 0.00000 -0.00220 -0.00216 1.88528 A2 2.19712 -0.00066 0.00000 0.00693 0.00676 2.20388 A3 2.10040 -0.00005 0.00000 0.00493 0.00465 2.10505 A4 1.56195 -0.00055 0.00000 -0.02214 -0.02219 1.53976 A5 1.86473 0.00081 0.00000 0.00391 0.00382 1.86855 A6 1.85678 0.00091 0.00000 0.01195 0.01156 1.86834 A7 1.77215 -0.00061 0.00000 -0.01983 -0.01924 1.75292 A8 2.19784 -0.00082 0.00000 -0.00201 -0.00246 2.19537 A9 1.86528 0.00107 0.00000 0.00054 0.00062 1.86590 A10 1.89233 0.00069 0.00000 -0.00767 -0.00826 1.88408 A11 2.11955 -0.00035 0.00000 -0.00965 -0.00957 2.10998 A12 1.52118 0.00034 0.00000 0.03488 0.03523 1.55642 A13 1.73885 -0.00101 0.00000 -0.00830 -0.00809 1.73076 A14 1.90267 0.00023 0.00000 0.00009 -0.00035 1.90232 A15 2.02501 0.00039 0.00000 0.00450 0.00459 2.02960 A16 2.35516 -0.00059 0.00000 -0.00399 -0.00390 2.35126 A17 1.90377 -0.00024 0.00000 -0.00106 -0.00150 1.90227 A18 2.02608 0.00038 0.00000 0.00010 0.00027 2.02635 A19 2.35260 -0.00012 0.00000 0.00153 0.00169 2.35429 A20 1.68599 0.00090 0.00000 -0.00873 -0.00846 1.67753 A21 1.72575 0.00061 0.00000 -0.00527 -0.00518 1.72057 A22 1.64301 -0.00191 0.00000 -0.00420 -0.00474 1.63827 A23 2.08115 0.00005 0.00000 0.01108 0.01090 2.09205 A24 2.11114 -0.00017 0.00000 -0.00681 -0.00709 2.10405 A25 2.02406 0.00026 0.00000 0.00265 0.00300 2.02706 A26 2.06938 -0.00164 0.00000 -0.00259 -0.00283 2.06654 A27 2.09630 0.00171 0.00000 0.00714 0.00711 2.10341 A28 2.09992 -0.00002 0.00000 -0.00041 -0.00040 2.09952 A29 2.05892 -0.00130 0.00000 0.00224 0.00188 2.06080 A30 2.09976 0.00013 0.00000 0.00121 0.00087 2.10064 A31 2.10086 0.00138 0.00000 0.00589 0.00565 2.10651 A32 1.65678 0.00144 0.00000 0.04237 0.04282 1.69960 A33 1.68517 0.00094 0.00000 0.01465 0.01475 1.69992 A34 1.71199 -0.00231 0.00000 -0.03917 -0.03989 1.67209 A35 2.10463 -0.00052 0.00000 -0.00859 -0.00941 2.09522 A36 2.07599 0.00045 0.00000 0.00760 0.00760 2.08359 A37 2.03628 0.00002 0.00000 -0.00643 -0.00577 2.03051 A38 1.92212 -0.00069 0.00000 -0.00014 -0.00006 1.92207 A39 1.89218 -0.00063 0.00000 -0.01470 -0.01422 1.87796 A40 1.97214 0.00127 0.00000 0.00985 0.00879 1.98093 A41 1.84971 0.00054 0.00000 0.00488 0.00472 1.85444 A42 1.91348 -0.00036 0.00000 0.00586 0.00624 1.91972 A43 1.91004 -0.00018 0.00000 -0.00638 -0.00615 1.90389 A44 1.97451 0.00155 0.00000 0.00587 0.00433 1.97884 A45 1.93199 -0.00069 0.00000 -0.00900 -0.00834 1.92365 A46 1.86621 -0.00051 0.00000 0.00674 0.00696 1.87317 A47 1.92684 -0.00080 0.00000 -0.00534 -0.00495 1.92189 A48 1.89737 0.00000 0.00000 0.00422 0.00466 1.90203 A49 1.86213 0.00042 0.00000 -0.00225 -0.00245 1.85968 D1 -0.02515 0.00014 0.00000 -0.00334 -0.00319 -0.02834 D2 3.14043 -0.00067 0.00000 -0.02385 -0.02379 3.11664 D3 0.03935 -0.00020 0.00000 -0.02040 -0.02040 0.01895 D4 -3.06719 -0.00045 0.00000 -0.03402 -0.03402 -3.10122 D5 -0.02506 0.00046 0.00000 0.02122 0.02118 -0.00388 D6 2.64952 0.00024 0.00000 -0.00543 -0.00538 2.64414 D7 -1.77360 -0.00015 0.00000 -0.01780 -0.01765 -1.79125 D8 -2.65206 0.00020 0.00000 -0.01090 -0.01098 -2.66304 D9 0.02252 -0.00003 0.00000 -0.03756 -0.03754 -0.01502 D10 1.88259 -0.00041 0.00000 -0.04992 -0.04981 1.83278 D11 1.74849 0.00017 0.00000 0.00480 0.00427 1.75276 D12 -1.86012 -0.00005 0.00000 -0.02185 -0.02229 -1.88241 D13 -0.00005 -0.00044 0.00000 -0.03421 -0.03456 -0.03461 D14 -2.70009 0.00008 0.00000 0.00622 0.00626 -2.69383 D15 0.39714 0.00041 0.00000 0.02339 0.02346 0.42060 D16 -0.03881 0.00010 0.00000 0.03693 0.03699 -0.00182 D17 3.05842 0.00042 0.00000 0.05410 0.05419 3.11261 D18 1.90305 0.00112 0.00000 0.04335 0.04315 1.94620 D19 -1.28291 0.00145 0.00000 0.06052 0.06035 -1.22255 D20 -3.05073 0.00015 0.00000 0.02659 0.02652 -3.02421 D21 -0.93802 0.00057 0.00000 0.03468 0.03456 -0.90346 D22 1.10590 0.00053 0.00000 0.03565 0.03583 1.14173 D23 1.00760 0.00085 0.00000 0.02470 0.02502 1.03262 D24 3.12031 0.00128 0.00000 0.03280 0.03306 -3.12982 D25 -1.11895 0.00123 0.00000 0.03377 0.03433 -1.08462 D26 -0.94030 -0.00010 0.00000 0.02428 0.02473 -0.91557 D27 1.17241 0.00032 0.00000 0.03237 0.03278 1.20519 D28 -3.06685 0.00028 0.00000 0.03335 0.03405 -3.03281 D29 0.00074 -0.00006 0.00000 0.02658 0.02648 0.02722 D30 3.11188 0.00100 0.00000 0.05281 0.05266 -3.11865 D31 2.70081 -0.00045 0.00000 0.00370 0.00362 2.70443 D32 -0.47124 0.00061 0.00000 0.02993 0.02980 -0.44144 D33 -1.96680 -0.00074 0.00000 0.03810 0.03848 -1.92832 D34 1.14434 0.00032 0.00000 0.06433 0.06466 1.20900 D35 -1.01540 -0.00084 0.00000 0.04056 0.04050 -0.97490 D36 -3.13771 -0.00074 0.00000 0.03885 0.03818 -3.09953 D37 1.08236 -0.00049 0.00000 0.05030 0.04922 1.13157 D38 3.05015 -0.00021 0.00000 0.03091 0.03118 3.08133 D39 0.92784 -0.00012 0.00000 0.02921 0.02886 0.95670 D40 -1.13528 0.00013 0.00000 0.04066 0.03990 -1.09538 D41 0.93097 0.00013 0.00000 0.03521 0.03527 0.96625 D42 -1.19134 0.00023 0.00000 0.03350 0.03296 -1.15838 D43 3.02872 0.00048 0.00000 0.04496 0.04400 3.07272 D44 -1.15069 0.00125 0.00000 0.00833 0.00849 -1.14220 D45 1.79116 0.00154 0.00000 0.03149 0.03161 1.82276 D46 -2.96677 -0.00003 0.00000 0.01693 0.01700 -2.94977 D47 -0.02492 0.00026 0.00000 0.04010 0.04011 0.01519 D48 0.57483 -0.00049 0.00000 -0.00354 -0.00376 0.57106 D49 -2.76651 -0.00020 0.00000 0.01963 0.01935 -2.74716 D50 -0.83236 -0.00045 0.00000 -0.08912 -0.08890 -0.92127 D51 -2.84884 -0.00037 0.00000 -0.08657 -0.08653 -2.93537 D52 1.31401 -0.00052 0.00000 -0.07458 -0.07445 1.23956 D53 -2.58189 -0.00029 0.00000 -0.07496 -0.07479 -2.65668 D54 1.68481 -0.00021 0.00000 -0.07241 -0.07241 1.61240 D55 -0.43552 -0.00036 0.00000 -0.06043 -0.06033 -0.49585 D56 0.94730 -0.00070 0.00000 -0.09674 -0.09665 0.85065 D57 -1.06918 -0.00061 0.00000 -0.09419 -0.09428 -1.16346 D58 3.09367 -0.00077 0.00000 -0.08220 -0.08220 3.01148 D59 -0.03849 -0.00004 0.00000 0.03094 0.03073 -0.00776 D60 2.87208 0.00115 0.00000 0.07661 0.07636 2.94843 D61 -2.97991 -0.00053 0.00000 0.00683 0.00678 -2.97313 D62 -0.06934 0.00066 0.00000 0.05250 0.05241 -0.01693 D63 1.17704 -0.00111 0.00000 -0.01715 -0.01736 1.15968 D64 2.93290 0.00078 0.00000 0.02457 0.02444 2.95734 D65 -0.60439 0.00064 0.00000 0.00202 0.00217 -0.60222 D66 -1.73338 -0.00213 0.00000 -0.06220 -0.06248 -1.79586 D67 0.02248 -0.00024 0.00000 -0.02048 -0.02068 0.00180 D68 2.76838 -0.00037 0.00000 -0.04304 -0.04296 2.72542 D69 -1.05947 -0.00006 0.00000 -0.09281 -0.09259 -1.15206 D70 1.11365 -0.00049 0.00000 -0.10245 -0.10235 1.01130 D71 3.13549 -0.00064 0.00000 -0.10600 -0.10570 3.02979 D72 0.69001 0.00038 0.00000 -0.06445 -0.06440 0.62561 D73 2.86313 -0.00006 0.00000 -0.07410 -0.07416 2.78897 D74 -1.39822 -0.00020 0.00000 -0.07764 -0.07751 -1.47572 D75 -2.83202 0.00012 0.00000 -0.08679 -0.08684 -2.91885 D76 -0.65890 -0.00032 0.00000 -0.09643 -0.09659 -0.75549 D77 1.36294 -0.00046 0.00000 -0.09997 -0.09994 1.26300 D78 -0.17033 0.00004 0.00000 0.08582 0.08611 -0.08421 D79 -2.34625 0.00042 0.00000 0.09745 0.09772 -2.24853 D80 1.89992 0.00036 0.00000 0.10072 0.10076 2.00068 D81 1.98084 -0.00022 0.00000 0.09694 0.09706 2.07790 D82 -0.19508 0.00016 0.00000 0.10856 0.10866 -0.08643 D83 -2.23210 0.00011 0.00000 0.11183 0.11170 -2.12039 D84 -2.28054 0.00012 0.00000 0.10249 0.10275 -2.17779 D85 1.82672 0.00050 0.00000 0.11412 0.11435 1.94107 D86 -0.21029 0.00045 0.00000 0.11739 0.11739 -0.09290 Item Value Threshold Converged? Maximum Force 0.008363 0.000450 NO RMS Force 0.001366 0.000300 NO Maximum Displacement 0.258462 0.001800 NO RMS Displacement 0.048949 0.001200 NO Predicted change in Energy=-1.435713D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.065500 -0.074767 -0.420601 2 6 0 -0.270646 0.700241 0.900523 3 1 0 0.096394 1.360581 1.689277 4 6 0 -0.213686 -0.709547 0.898378 5 1 0 0.211303 -1.333627 1.689585 6 6 0 -1.363910 -1.188596 0.080609 7 6 0 -1.440412 1.090991 0.068916 8 8 0 -1.798109 -2.285979 -0.231075 9 8 0 -1.960452 2.150480 -0.242731 10 6 0 1.366894 1.409646 -0.361481 11 6 0 0.953854 0.760420 -1.518792 12 6 0 0.962289 -0.637112 -1.536215 13 6 0 1.394578 -1.304550 -0.392145 14 1 0 1.201452 2.493986 -0.251515 15 1 0 0.474754 1.322901 -2.334432 16 1 0 0.476345 -1.186085 -2.357023 17 1 0 1.253085 -2.394510 -0.302091 18 6 0 2.426339 0.815087 0.504773 19 1 0 2.287465 1.147642 1.568560 20 1 0 3.416045 1.235722 0.169661 21 6 0 2.483170 -0.706789 0.437680 22 1 0 2.463924 -1.139832 1.473044 23 1 0 3.464139 -1.016951 -0.021804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.359557 0.000000 3 H 3.344487 1.092200 0.000000 4 C 2.360480 1.410940 2.237655 0.000000 5 H 3.349843 2.234169 2.696657 1.093664 0.000000 6 C 1.408565 2.331349 3.349418 1.490385 2.256354 7 C 1.410445 1.487483 2.249449 2.331265 3.351642 8 O 2.235369 3.539938 4.535889 2.504236 2.938307 9 O 2.234815 2.503131 2.930394 3.540208 4.537550 10 C 3.740095 2.185737 2.412921 2.928559 3.614942 11 C 3.319648 2.712214 3.374483 3.060500 3.902576 12 C 3.275414 3.040779 3.891575 2.704701 3.384508 13 C 3.672236 2.909149 3.622226 2.146158 2.394700 14 H 4.159334 2.590711 2.504482 3.686121 4.404416 15 H 3.474064 3.377612 4.041635 3.880188 4.829002 16 H 3.383155 3.837685 4.796084 3.361676 4.057962 17 H 4.050711 3.653152 4.405019 2.536069 2.485469 18 C 4.671700 2.728285 2.670067 3.073950 3.305622 19 H 4.939570 2.681487 2.204701 3.186542 3.237559 20 H 5.666845 3.796392 3.653069 4.182111 4.379737 21 C 4.671885 3.126894 3.396648 2.735925 2.668628 22 H 5.023539 3.345374 3.450221 2.772181 2.271288 23 H 5.623492 4.212844 4.463426 3.803634 3.689184 6 7 8 9 10 6 C 0.000000 7 C 2.280900 0.000000 8 O 1.220625 3.409086 0.000000 9 O 3.407321 1.220689 4.439443 0.000000 10 C 3.795207 2.857927 4.867432 3.410889 0.000000 11 C 3.424730 2.891816 4.302564 3.471854 1.389771 12 C 2.886079 3.366862 3.470151 4.241012 2.394353 13 C 2.801106 3.740101 3.344009 4.818275 2.714510 14 H 4.500310 3.008407 5.643212 3.180521 1.102386 15 H 3.939636 3.081838 4.755422 3.315167 2.167020 16 H 3.054275 3.839819 3.301903 4.641215 3.393094 17 H 2.906776 4.420553 3.053949 5.566622 3.806322 18 C 4.308207 3.901007 5.291885 4.646071 1.492087 19 H 4.583071 4.018607 5.632082 4.725595 2.154334 20 H 5.360337 4.859658 6.304790 5.469330 2.124002 21 C 3.893541 4.331570 4.611987 5.326605 2.522703 22 H 4.073520 4.710837 4.731026 5.774525 3.326980 23 H 4.832184 5.339126 5.417147 6.285508 3.225243 11 12 13 14 15 11 C 0.000000 12 C 1.397667 0.000000 13 C 2.393255 1.393284 0.000000 14 H 2.161607 3.392850 3.806040 0.000000 15 H 1.100541 2.171749 3.394415 2.497614 0.000000 16 H 2.172448 1.100563 2.172080 4.301379 2.509088 17 H 3.394626 2.167042 1.102789 4.889030 4.307593 18 C 2.503202 2.901372 2.522272 2.211565 3.482477 19 H 3.385292 3.818516 3.264177 2.510923 4.306969 20 H 3.023106 3.526817 3.294683 2.581673 3.863842 21 C 2.884319 2.492829 1.493640 3.516070 3.979697 22 H 3.852578 3.400482 2.156285 4.215752 4.951639 23 H 3.420754 2.949063 2.122015 4.183204 4.445175 16 17 18 19 20 16 H 0.000000 17 H 2.507262 0.000000 18 C 3.999631 3.511278 0.000000 19 H 4.912905 4.137163 1.123174 0.000000 20 H 4.570680 4.252004 1.126389 1.799547 0.000000 21 C 3.473822 2.215576 1.524414 2.180849 2.171506 22 H 4.315325 2.488264 2.181896 2.296257 2.872038 23 H 3.795888 2.620113 2.170409 2.932453 2.261307 21 22 23 21 C 0.000000 22 H 1.122442 0.000000 23 H 1.126776 1.802804 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 2.145160 -0.000988 0.229903 2 6 0 0.281932 0.706552 -1.033138 3 1 0 -0.133680 1.351164 -1.810725 4 6 0 0.274600 -0.704352 -1.026341 5 1 0 -0.153883 -1.345403 -1.801942 6 6 0 1.467078 -1.140266 -0.245813 7 6 0 1.463847 1.140627 -0.241139 8 8 0 1.949502 -2.220790 0.053621 9 8 0 1.956291 2.218648 0.051182 10 6 0 -1.337326 1.362110 0.280520 11 6 0 -0.864095 0.731368 1.424933 12 6 0 -0.822888 -0.665542 1.445383 13 6 0 -1.268689 -1.351281 0.317436 14 1 0 -1.213741 2.451230 0.163042 15 1 0 -0.378602 1.312829 2.223300 16 1 0 -0.291370 -1.194591 2.250885 17 1 0 -1.092041 -2.435893 0.224939 18 6 0 -2.403026 0.728108 -0.549326 19 1 0 -2.310800 1.061997 -1.617752 20 1 0 -3.395392 1.114867 -0.182748 21 6 0 -2.404169 -0.794608 -0.477399 22 1 0 -2.403626 -1.229944 -1.511980 23 1 0 -3.358081 -1.137499 0.014640 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2570210 0.8581444 0.6509989 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.5932413789 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\endo\JOH_endo_OST2_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999604 0.017955 0.002083 -0.021565 Ang= 3.22 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.513073490948E-01 A.U. after 15 cycles NFock= 14 Conv=0.31D-08 -V/T= 0.9989 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 -0.000126687 0.000142692 0.000650480 2 6 0.000514588 -0.003287473 -0.000458382 3 1 0.000288160 0.000174696 -0.000213628 4 6 -0.001334925 0.003951706 0.001063107 5 1 -0.000357304 0.000034126 -0.000417726 6 6 0.001346024 0.000634136 -0.001130566 7 6 -0.001264874 -0.000527555 0.000806192 8 8 -0.000162569 0.000145068 0.000381485 9 8 0.000593436 -0.000275439 -0.000456126 10 6 0.001546367 0.000185687 0.002652973 11 6 -0.000635203 -0.000155947 -0.000855136 12 6 -0.000964108 -0.000631246 0.000818786 13 6 0.003033700 -0.000232281 0.000203861 14 1 -0.000192819 -0.000158995 0.000465506 15 1 0.000050679 -0.000056588 -0.000469304 16 1 0.000462416 0.000054013 -0.000397751 17 1 0.000331659 0.000195269 -0.000188480 18 6 -0.000473938 -0.000475682 -0.000918756 19 1 -0.000089870 -0.000121265 -0.000500500 20 1 -0.000312704 -0.000255478 -0.000154551 21 6 -0.001496300 0.000285522 -0.000820368 22 1 -0.000293447 0.000441962 -0.000365905 23 1 -0.000462282 -0.000066930 0.000304790 ------------------------------------------------------------------- Cartesian Forces: Max 0.003951706 RMS 0.000978324 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003049161 RMS 0.000443155 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 32 33 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 --- -0.10987 -0.00033 0.00366 0.00780 0.01264 Eigenvalues --- 0.01432 0.01513 0.01638 0.01897 0.02183 Eigenvalues --- 0.02370 0.02468 0.03322 0.03396 0.03863 Eigenvalues --- 0.04155 0.04502 0.04831 0.05037 0.05804 Eigenvalues --- 0.06875 0.07320 0.07327 0.07613 0.08423 Eigenvalues --- 0.08823 0.09188 0.09595 0.10059 0.10795 Eigenvalues --- 0.10936 0.12801 0.13473 0.14911 0.15698 Eigenvalues --- 0.15847 0.20397 0.22431 0.24988 0.26031 Eigenvalues --- 0.27390 0.28091 0.29406 0.33203 0.35134 Eigenvalues --- 0.35483 0.35646 0.35745 0.35784 0.35871 Eigenvalues --- 0.35991 0.36711 0.36899 0.37024 0.38528 Eigenvalues --- 0.40281 0.45797 0.50374 0.55237 0.58035 Eigenvalues --- 0.74929 1.10361 1.211741000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R6 R9 R4 D49 R12 1 0.58516 0.53555 -0.17709 -0.15269 -0.14680 D68 D6 D8 R17 D14 1 0.13767 0.13533 -0.13003 -0.11889 -0.11754 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07086 -0.01113 0.00098 -0.10987 2 R2 0.07106 -0.00301 0.00075 -0.00033 3 R3 -0.00087 -0.00608 0.00002 0.00366 4 R4 0.00172 -0.17709 -0.00039 0.00780 5 R5 0.00089 -0.02256 0.00013 0.01264 6 R6 -0.48987 0.58516 0.00023 0.01432 7 R7 -0.00099 -0.00465 -0.00001 0.01513 8 R8 -0.00028 -0.01828 0.00002 0.01638 9 R9 -0.42661 0.53555 -0.00013 0.01897 10 R10 -0.00260 -0.01414 -0.00013 0.02183 11 R11 -0.00260 -0.01420 0.00007 0.02370 12 R12 0.00631 -0.14680 0.00010 0.02468 13 R13 -0.00188 0.00009 0.00001 0.03322 14 R14 0.00627 -0.03732 -0.00007 0.03396 15 R15 -0.10369 0.08729 0.00095 0.03863 16 R16 -0.00246 0.00441 -0.00038 0.04155 17 R17 0.01014 -0.11889 0.00003 0.04502 18 R18 -0.00246 0.00663 0.00014 0.04831 19 R19 -0.00192 -0.00005 -0.00022 0.05037 20 R20 0.00821 -0.03500 0.00072 0.05804 21 R21 -0.00325 0.00231 0.00016 0.06875 22 R22 -0.00373 0.00485 -0.00019 0.07320 23 R23 -0.09777 -0.01099 0.00055 0.07327 24 R24 -0.00319 0.00137 0.00042 0.07613 25 R25 -0.00376 0.00561 -0.00018 0.08423 26 A1 0.06280 -0.03927 0.00049 0.08823 27 A2 0.06478 0.03130 -0.00072 0.09188 28 A3 -0.15471 0.01147 0.00096 0.09595 29 A4 0.03397 -0.07378 -0.00032 0.10059 30 A5 0.03813 0.02118 -0.00002 0.10795 31 A6 0.01057 -0.00719 -0.00012 0.10936 32 A7 0.04750 -0.04874 0.00025 0.12801 33 A8 0.06808 0.03382 -0.00052 0.13473 34 A9 0.04036 0.02194 0.00026 0.14911 35 A10 0.06604 -0.02980 0.00016 0.15698 36 A11 -0.16269 0.00620 -0.00031 0.15847 37 A12 -0.00010 -0.05890 -0.00016 0.20397 38 A13 0.02644 -0.03434 0.00005 0.22431 39 A14 -0.07494 -0.00165 0.00005 0.24988 40 A15 0.07038 -0.00617 -0.00021 0.26031 41 A16 0.00415 0.00773 -0.00009 0.27390 42 A17 -0.07283 -0.00155 -0.00093 0.28091 43 A18 0.07051 -0.01192 -0.00055 0.29406 44 A19 0.00490 0.01371 0.00019 0.33203 45 A20 0.01201 -0.03600 0.00067 0.35134 46 A21 0.01939 -0.02323 0.00032 0.35483 47 A22 0.01042 -0.05664 -0.00008 0.35646 48 A23 0.02190 0.01218 0.00035 0.35745 49 A24 -0.06775 0.03408 0.00037 0.35784 50 A25 0.02979 -0.00358 0.00033 0.35871 51 A26 0.02349 0.01498 0.00002 0.35991 52 A27 -0.00426 0.00669 -0.00029 0.36711 53 A28 -0.01941 -0.02814 0.00020 0.36899 54 A29 0.02779 0.00879 0.00008 0.37024 55 A30 -0.02088 -0.02663 0.00084 0.38528 56 A31 -0.00721 0.01175 -0.00371 0.40281 57 A32 -0.01605 -0.02296 0.00132 0.45797 58 A33 0.07504 -0.05349 0.00162 0.50374 59 A34 -0.01596 -0.03768 -0.00096 0.55237 60 A35 0.02323 0.01905 -0.00017 0.58035 61 A36 -0.07332 0.02846 -0.00154 0.74929 62 A37 0.03273 -0.00141 -0.00015 1.10361 63 A38 0.00031 0.01249 -0.00075 1.21174 64 A39 -0.00209 -0.01266 0.000001000.00000 65 A40 0.02086 0.01026 0.000001000.00000 66 A41 0.00139 -0.00140 0.000001000.00000 67 A42 -0.01817 0.00294 0.000001000.00000 68 A43 -0.00313 -0.01310 0.000001000.00000 69 A44 0.02358 0.01131 0.000001000.00000 70 A45 -0.00383 0.00820 0.000001000.00000 71 A46 0.00067 -0.00830 0.000001000.00000 72 A47 -0.01741 0.00488 0.000001000.00000 73 A48 -0.00532 -0.01575 0.000001000.00000 74 A49 0.00152 -0.00191 0.000001000.00000 75 D1 -0.23538 0.02483 0.000001000.00000 76 D2 -0.13356 0.04599 0.000001000.00000 77 D3 0.23591 -0.02601 0.000001000.00000 78 D4 0.13521 -0.03513 0.000001000.00000 79 D5 0.00386 0.00806 0.000001000.00000 80 D6 -0.15668 0.13533 0.000001000.00000 81 D7 -0.08283 0.09373 0.000001000.00000 82 D8 0.15996 -0.13003 0.000001000.00000 83 D9 -0.00058 -0.00276 0.000001000.00000 84 D10 0.07326 -0.04436 0.000001000.00000 85 D11 0.08633 -0.08099 0.000001000.00000 86 D12 -0.07421 0.04628 0.000001000.00000 87 D13 -0.00037 0.00468 0.000001000.00000 88 D14 -0.06785 -0.11754 0.000001000.00000 89 D15 0.06061 -0.10652 0.000001000.00000 90 D16 -0.14457 0.01750 0.000001000.00000 91 D17 -0.01611 0.02853 0.000001000.00000 92 D18 -0.10168 -0.00324 0.000001000.00000 93 D19 0.02679 0.00779 0.000001000.00000 94 D20 0.04443 0.01297 0.000001000.00000 95 D21 0.07422 0.01177 0.000001000.00000 96 D22 0.10979 -0.00703 0.000001000.00000 97 D23 -0.03892 0.00785 0.000001000.00000 98 D24 -0.00912 0.00664 0.000001000.00000 99 D25 0.02645 -0.01216 0.000001000.00000 100 D26 -0.10314 0.00661 0.000001000.00000 101 D27 -0.07334 0.00541 0.000001000.00000 102 D28 -0.03777 -0.01339 0.000001000.00000 103 D29 0.14407 -0.01275 0.000001000.00000 104 D30 0.01572 -0.03950 0.000001000.00000 105 D31 0.06793 0.11610 0.000001000.00000 106 D32 -0.06042 0.08936 0.000001000.00000 107 D33 0.04992 0.02661 0.000001000.00000 108 D34 -0.07843 -0.00013 0.000001000.00000 109 D35 0.04295 -0.00563 0.000001000.00000 110 D36 0.00520 -0.00756 0.000001000.00000 111 D37 -0.03885 0.01117 0.000001000.00000 112 D38 -0.04556 -0.01171 0.000001000.00000 113 D39 -0.08331 -0.01365 0.000001000.00000 114 D40 -0.12736 0.00508 0.000001000.00000 115 D41 0.11764 -0.00464 0.000001000.00000 116 D42 0.07989 -0.00658 0.000001000.00000 117 D43 0.03584 0.01215 0.000001000.00000 118 D44 0.02883 -0.02637 0.000001000.00000 119 D45 0.02580 -0.07057 0.000001000.00000 120 D46 -0.00689 0.02020 0.000001000.00000 121 D47 -0.00993 -0.02401 0.000001000.00000 122 D48 0.03538 -0.10849 0.000001000.00000 123 D49 0.03234 -0.15269 0.000001000.00000 124 D50 -0.01560 0.01047 0.000001000.00000 125 D51 -0.01624 0.01262 0.000001000.00000 126 D52 -0.02396 0.03145 0.000001000.00000 127 D53 -0.02475 0.08155 0.000001000.00000 128 D54 -0.02540 0.08370 0.000001000.00000 129 D55 -0.03312 0.10253 0.000001000.00000 130 D56 0.01664 -0.04546 0.000001000.00000 131 D57 0.01600 -0.04331 0.000001000.00000 132 D58 0.00828 -0.02448 0.000001000.00000 133 D59 0.00303 0.00509 0.000001000.00000 134 D60 0.00056 -0.03022 0.000001000.00000 135 D61 0.00449 0.04556 0.000001000.00000 136 D62 0.00202 0.01025 0.000001000.00000 137 D63 -0.07895 0.04690 0.000001000.00000 138 D64 0.00620 -0.02576 0.000001000.00000 139 D65 -0.03296 0.09797 0.000001000.00000 140 D66 -0.07497 0.08659 0.000001000.00000 141 D67 0.01017 0.01393 0.000001000.00000 142 D68 -0.02899 0.13767 0.000001000.00000 143 D69 0.07091 -0.05165 0.000001000.00000 144 D70 0.06242 -0.03061 0.000001000.00000 145 D71 0.06259 -0.03322 0.000001000.00000 146 D72 0.02634 -0.09466 0.000001000.00000 147 D73 0.01785 -0.07362 0.000001000.00000 148 D74 0.01803 -0.07623 0.000001000.00000 149 D75 -0.01241 0.02907 0.000001000.00000 150 D76 -0.02090 0.05011 0.000001000.00000 151 D77 -0.02073 0.04750 0.000001000.00000 152 D78 0.00044 -0.00577 0.000001000.00000 153 D79 0.00156 -0.02860 0.000001000.00000 154 D80 0.01269 -0.01991 0.000001000.00000 155 D81 0.00212 0.02037 0.000001000.00000 156 D82 0.00323 -0.00245 0.000001000.00000 157 D83 0.01437 0.00623 0.000001000.00000 158 D84 -0.00826 0.01281 0.000001000.00000 159 D85 -0.00715 -0.01002 0.000001000.00000 160 D86 0.00398 -0.00133 0.000001000.00000 RFO step: Lambda0=8.687109101D-06 Lambda=-9.98298969D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10796464 RMS(Int)= 0.00451798 Iteration 2 RMS(Cart)= 0.00613900 RMS(Int)= 0.00135705 Iteration 3 RMS(Cart)= 0.00001463 RMS(Int)= 0.00135702 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00135702 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66180 -0.00056 0.00000 -0.00021 0.00042 2.66222 R2 2.66535 -0.00079 0.00000 -0.00089 0.00005 2.66541 R3 2.06396 0.00005 0.00000 0.00187 0.00187 2.06583 R4 2.66629 -0.00305 0.00000 -0.01521 -0.01714 2.64915 R5 2.81094 0.00012 0.00000 -0.00053 -0.00056 2.81038 R6 4.13045 -0.00038 0.00000 -0.05470 -0.05477 4.07567 R7 2.06673 -0.00046 0.00000 -0.00321 -0.00321 2.06351 R8 2.81642 -0.00059 0.00000 -0.00512 -0.00566 2.81076 R9 4.05565 0.00121 0.00000 0.03828 0.03779 4.09344 R10 2.30665 -0.00017 0.00000 0.00012 0.00012 2.30677 R11 2.30677 -0.00038 0.00000 -0.00007 -0.00007 2.30670 R12 2.62629 0.00131 0.00000 0.01796 0.01852 2.64480 R13 2.08321 -0.00008 0.00000 -0.00048 -0.00048 2.08273 R14 2.81963 -0.00181 0.00000 -0.01947 -0.01963 2.80000 R15 2.64121 0.00008 0.00000 0.00249 0.00370 2.64491 R16 2.07972 0.00030 0.00000 0.00246 0.00246 2.08218 R17 2.63293 -0.00032 0.00000 -0.00201 -0.00142 2.63150 R18 2.07976 0.00007 0.00000 0.00109 0.00109 2.08085 R19 2.08397 -0.00025 0.00000 -0.00176 -0.00176 2.08221 R20 2.82257 -0.00219 0.00000 -0.02022 -0.02025 2.80232 R21 2.12249 -0.00050 0.00000 -0.00456 -0.00456 2.11793 R22 2.12857 -0.00032 0.00000 -0.00177 -0.00177 2.12680 R23 2.88073 -0.00119 0.00000 -0.00904 -0.00933 2.87140 R24 2.12111 -0.00050 0.00000 -0.00199 -0.00199 2.11912 R25 2.12930 -0.00051 0.00000 -0.00304 -0.00304 2.12626 A1 1.88528 -0.00066 0.00000 -0.00128 -0.00174 1.88355 A2 2.20388 -0.00006 0.00000 -0.00017 0.00031 2.20419 A3 2.10505 -0.00005 0.00000 0.00195 0.00184 2.10689 A4 1.53976 -0.00027 0.00000 0.00532 0.00718 1.54694 A5 1.86855 0.00011 0.00000 0.00378 0.00362 1.87217 A6 1.86834 0.00017 0.00000 0.01918 0.01389 1.88223 A7 1.75292 0.00014 0.00000 -0.03947 -0.03663 1.71628 A8 2.19537 -0.00012 0.00000 0.01302 0.01360 2.20898 A9 1.86590 0.00028 0.00000 0.00212 0.00150 1.86740 A10 1.88408 0.00029 0.00000 -0.00792 -0.01365 1.87042 A11 2.10998 -0.00011 0.00000 -0.01970 -0.01935 2.09063 A12 1.55642 -0.00017 0.00000 -0.03069 -0.02835 1.52807 A13 1.73076 -0.00024 0.00000 0.05218 0.05526 1.78602 A14 1.90232 0.00021 0.00000 0.00075 -0.00098 1.90134 A15 2.02960 -0.00009 0.00000 0.00085 0.00156 2.03116 A16 2.35126 -0.00012 0.00000 -0.00150 -0.00084 2.35042 A17 1.90227 0.00007 0.00000 -0.00299 -0.00418 1.89809 A18 2.02635 0.00001 0.00000 0.00465 0.00485 2.03119 A19 2.35429 -0.00007 0.00000 -0.00075 -0.00052 2.35378 A20 1.67753 0.00017 0.00000 0.03127 0.03024 1.70776 A21 1.72057 -0.00013 0.00000 -0.01758 -0.01595 1.70462 A22 1.63827 -0.00014 0.00000 0.00873 0.00781 1.64608 A23 2.09205 0.00011 0.00000 0.00534 0.00568 2.09772 A24 2.10405 -0.00019 0.00000 -0.02067 -0.02161 2.08244 A25 2.02706 0.00011 0.00000 0.00653 0.00707 2.03413 A26 2.06654 -0.00048 0.00000 -0.00425 -0.00548 2.06106 A27 2.10341 0.00053 0.00000 0.00701 0.00761 2.11102 A28 2.09952 -0.00003 0.00000 -0.00325 -0.00278 2.09675 A29 2.06080 -0.00020 0.00000 0.00272 0.00150 2.06230 A30 2.10064 -0.00007 0.00000 -0.00127 -0.00083 2.09981 A31 2.10651 0.00031 0.00000 0.00020 0.00082 2.10732 A32 1.69960 -0.00003 0.00000 -0.04302 -0.04353 1.65607 A33 1.69992 0.00046 0.00000 0.02056 0.02239 1.72231 A34 1.67209 -0.00056 0.00000 -0.00817 -0.00942 1.66267 A35 2.09522 -0.00021 0.00000 0.00110 0.00162 2.09683 A36 2.08359 0.00026 0.00000 0.01910 0.01768 2.10126 A37 2.03051 -0.00001 0.00000 -0.00735 -0.00688 2.02363 A38 1.92207 -0.00028 0.00000 -0.00459 -0.00348 1.91859 A39 1.87796 0.00004 0.00000 -0.00219 -0.00069 1.87727 A40 1.98093 0.00024 0.00000 0.00369 -0.00058 1.98035 A41 1.85444 0.00015 0.00000 0.00223 0.00158 1.85602 A42 1.91972 -0.00009 0.00000 -0.00185 -0.00088 1.91884 A43 1.90389 -0.00005 0.00000 0.00272 0.00429 1.90818 A44 1.97884 0.00045 0.00000 0.01544 0.01153 1.99037 A45 1.92365 -0.00003 0.00000 -0.00709 -0.00555 1.91810 A46 1.87317 -0.00029 0.00000 0.00020 0.00097 1.87415 A47 1.92189 -0.00035 0.00000 -0.00922 -0.00879 1.91310 A48 1.90203 0.00008 0.00000 0.00360 0.00545 1.90749 A49 1.85968 0.00012 0.00000 -0.00365 -0.00423 1.85544 D1 -0.02834 0.00022 0.00000 0.06400 0.06500 0.03666 D2 3.11664 -0.00021 0.00000 0.03896 0.04049 -3.12606 D3 0.01895 -0.00005 0.00000 -0.01683 -0.01806 0.00089 D4 -3.10122 -0.00032 0.00000 -0.05205 -0.05383 3.12814 D5 -0.00388 0.00015 0.00000 0.10367 0.10366 0.09978 D6 2.64414 0.00024 0.00000 0.08792 0.08854 2.73268 D7 -1.79125 0.00021 0.00000 0.14442 0.14587 -1.64537 D8 -2.66304 0.00017 0.00000 0.09115 0.09055 -2.57249 D9 -0.01502 0.00026 0.00000 0.07540 0.07543 0.06041 D10 1.83278 0.00023 0.00000 0.13190 0.13277 1.96554 D11 1.75276 -0.00010 0.00000 0.12604 0.12459 1.87734 D12 -1.88241 -0.00001 0.00000 0.11028 0.10946 -1.77294 D13 -0.03461 -0.00004 0.00000 0.16678 0.16680 0.13219 D14 -2.69383 -0.00012 0.00000 -0.04990 -0.04987 -2.74370 D15 0.42060 0.00023 0.00000 -0.00516 -0.00459 0.41601 D16 -0.00182 -0.00014 0.00000 -0.03898 -0.03819 -0.04001 D17 3.11261 0.00020 0.00000 0.00576 0.00709 3.11971 D18 1.94620 0.00013 0.00000 -0.03270 -0.03655 1.90965 D19 -1.22255 0.00047 0.00000 0.01204 0.00873 -1.21382 D20 -3.02421 0.00001 0.00000 -0.13868 -0.13888 3.12009 D21 -0.90346 0.00014 0.00000 -0.12940 -0.12933 -1.03279 D22 1.14173 0.00020 0.00000 -0.12364 -0.12303 1.01870 D23 1.03262 0.00014 0.00000 -0.14420 -0.14481 0.88780 D24 -3.12982 0.00027 0.00000 -0.13492 -0.13526 3.01811 D25 -1.08462 0.00034 0.00000 -0.12916 -0.12896 -1.21358 D26 -0.91557 -0.00009 0.00000 -0.13856 -0.13820 -1.05376 D27 1.20519 0.00004 0.00000 -0.12929 -0.12865 1.07654 D28 -3.03281 0.00011 0.00000 -0.12353 -0.12234 3.12804 D29 0.02722 -0.00029 0.00000 -0.08849 -0.08916 -0.06194 D30 -3.11865 0.00024 0.00000 -0.05688 -0.05827 3.10626 D31 2.70443 -0.00022 0.00000 -0.09255 -0.09234 2.61208 D32 -0.44144 0.00032 0.00000 -0.06094 -0.06146 -0.50290 D33 -1.92832 -0.00059 0.00000 -0.10103 -0.09718 -2.02550 D34 1.20900 -0.00006 0.00000 -0.06943 -0.06629 1.14271 D35 -0.97490 -0.00039 0.00000 -0.15210 -0.15087 -1.12577 D36 -3.09953 -0.00027 0.00000 -0.14801 -0.14721 3.03645 D37 1.13157 -0.00024 0.00000 -0.14260 -0.14227 0.98931 D38 3.08133 -0.00025 0.00000 -0.15208 -0.15188 2.92945 D39 0.95670 -0.00014 0.00000 -0.14799 -0.14822 0.80848 D40 -1.09538 -0.00011 0.00000 -0.14258 -0.14328 -1.23865 D41 0.96625 -0.00009 0.00000 -0.13075 -0.13071 0.83553 D42 -1.15838 0.00003 0.00000 -0.12666 -0.12705 -1.28543 D43 3.07272 0.00006 0.00000 -0.12125 -0.12211 2.95062 D44 -1.14220 -0.00002 0.00000 0.00428 0.00678 -1.13542 D45 1.82276 0.00010 0.00000 0.00079 0.00239 1.82515 D46 -2.94977 0.00000 0.00000 0.00441 0.00530 -2.94447 D47 0.01519 0.00012 0.00000 0.00092 0.00091 0.01610 D48 0.57106 -0.00011 0.00000 0.02970 0.02954 0.60060 D49 -2.74716 0.00001 0.00000 0.02621 0.02514 -2.72202 D50 -0.92127 0.00007 0.00000 -0.08401 -0.08506 -1.00633 D51 -2.93537 0.00002 0.00000 -0.08303 -0.08473 -3.02010 D52 1.23956 -0.00009 0.00000 -0.08726 -0.08929 1.15027 D53 -2.65668 -0.00002 0.00000 -0.12257 -0.12118 -2.77786 D54 1.61240 -0.00006 0.00000 -0.12160 -0.12085 1.49155 D55 -0.49585 -0.00018 0.00000 -0.12582 -0.12542 -0.62127 D56 0.85065 -0.00013 0.00000 -0.09822 -0.09781 0.75284 D57 -1.16346 -0.00017 0.00000 -0.09724 -0.09748 -1.26094 D58 3.01148 -0.00029 0.00000 -0.10147 -0.10205 2.90943 D59 -0.00776 -0.00006 0.00000 0.01267 0.01242 0.00466 D60 2.94843 0.00021 0.00000 0.02261 0.02174 2.97017 D61 -2.97313 -0.00023 0.00000 0.01508 0.01569 -2.95744 D62 -0.01693 0.00003 0.00000 0.02502 0.02501 0.00807 D63 1.15968 -0.00040 0.00000 0.00719 0.00465 1.16434 D64 2.95734 0.00008 0.00000 0.00503 0.00453 2.96187 D65 -0.60222 0.00021 0.00000 0.03791 0.03822 -0.56400 D66 -1.79586 -0.00063 0.00000 -0.00263 -0.00452 -1.80038 D67 0.00180 -0.00015 0.00000 -0.00479 -0.00465 -0.00285 D68 2.72542 -0.00002 0.00000 0.02810 0.02905 2.75447 D69 -1.15206 0.00026 0.00000 -0.07907 -0.07659 -1.22865 D70 1.01130 0.00010 0.00000 -0.08529 -0.08399 0.92732 D71 3.02979 0.00007 0.00000 -0.09322 -0.09135 2.93845 D72 0.62561 -0.00005 0.00000 -0.12999 -0.12966 0.49595 D73 2.78897 -0.00020 0.00000 -0.13621 -0.13706 2.65191 D74 -1.47572 -0.00023 0.00000 -0.14414 -0.14442 -1.62014 D75 -2.91885 0.00003 0.00000 -0.09661 -0.09564 -3.01449 D76 -0.75549 -0.00013 0.00000 -0.10283 -0.10303 -0.85852 D77 1.26300 -0.00016 0.00000 -0.11076 -0.11039 1.15261 D78 -0.08421 0.00027 0.00000 0.16545 0.16584 0.08163 D79 -2.24853 0.00025 0.00000 0.17052 0.17150 -2.07703 D80 2.00068 0.00025 0.00000 0.17806 0.17844 2.17912 D81 2.07790 0.00001 0.00000 0.16070 0.16019 2.23809 D82 -0.08643 -0.00001 0.00000 0.16577 0.16585 0.07942 D83 -2.12039 -0.00001 0.00000 0.17331 0.17279 -1.94761 D84 -2.17779 0.00010 0.00000 0.16391 0.16408 -2.01372 D85 1.94107 0.00008 0.00000 0.16898 0.16973 2.11080 D86 -0.09290 0.00009 0.00000 0.17652 0.17667 0.08377 Item Value Threshold Converged? Maximum Force 0.003049 0.000450 NO RMS Force 0.000443 0.000300 NO Maximum Displacement 0.454169 0.001800 NO RMS Displacement 0.107867 0.001200 NO Predicted change in Energy=-9.795714D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.090348 0.048488 -0.379364 2 6 0 -0.230765 0.641361 0.939850 3 1 0 0.214431 1.229927 1.746358 4 6 0 -0.241784 -0.757026 0.841748 5 1 0 0.113305 -1.464716 1.593725 6 6 0 -1.387060 -1.122363 -0.034148 7 6 0 -1.416369 1.145374 0.196854 8 8 0 -1.832519 -2.171386 -0.471411 9 8 0 -1.891676 2.248616 -0.019778 10 6 0 1.304525 1.384395 -0.380138 11 6 0 0.916850 0.692031 -1.533019 12 6 0 1.003106 -0.704901 -1.523142 13 6 0 1.464098 -1.326733 -0.365578 14 1 0 1.080065 2.458474 -0.276865 15 1 0 0.398307 1.208421 -2.356737 16 1 0 0.560681 -1.294799 -2.340939 17 1 0 1.386946 -2.420498 -0.256856 18 6 0 2.420831 0.859257 0.440545 19 1 0 2.361548 1.277692 1.478572 20 1 0 3.379869 1.246924 -0.002859 21 6 0 2.469519 -0.658445 0.495576 22 1 0 2.350889 -1.000613 1.556878 23 1 0 3.484868 -1.010124 0.161829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.355817 0.000000 3 H 3.350597 1.093190 0.000000 4 C 2.357362 1.401868 2.230344 0.000000 5 H 3.322492 2.231927 2.700857 1.091963 0.000000 6 C 1.408786 2.323018 3.356821 1.487388 2.240150 7 C 1.410473 1.487188 2.251137 2.326943 3.332225 8 O 2.236692 3.531122 4.547245 2.501048 2.924107 9 O 2.238155 2.502554 2.931322 3.535288 4.517984 10 C 3.648262 2.156753 2.394609 2.910285 3.665048 11 C 3.284556 2.726659 3.396622 3.013589 3.882495 12 C 3.383088 3.066136 3.880103 2.673046 3.329253 13 C 3.811235 2.906905 3.543791 2.166157 2.383810 14 H 3.983725 2.549622 2.520334 3.652126 4.452545 15 H 3.383615 3.403641 4.107269 3.808281 4.778393 16 H 3.560920 3.890845 4.816651 3.326055 3.963659 17 H 4.266435 3.663888 4.325883 2.574263 2.441378 18 C 4.656215 2.706981 2.590511 3.140518 3.472082 19 H 4.978177 2.723091 2.164279 3.364960 3.548050 20 H 5.612600 3.780488 3.616635 4.224399 4.535693 21 C 4.696558 3.029589 3.196221 2.735090 2.721718 22 H 4.957241 3.121177 3.094458 2.700500 2.285505 23 H 5.700578 4.139885 4.268996 3.796615 3.691126 6 7 8 9 10 6 C 0.000000 7 C 2.279660 0.000000 8 O 1.220690 3.408908 0.000000 9 O 3.408569 1.220651 4.443410 0.000000 10 C 3.694343 2.791651 4.742674 3.330531 0.000000 11 C 3.293424 2.939710 4.109161 3.549743 1.399570 12 C 2.846801 3.497966 3.361174 4.400356 2.400514 13 C 2.877623 3.837282 3.404751 4.915681 2.715859 14 H 4.355228 2.860214 5.473263 2.990214 1.102132 15 H 3.743595 3.133345 4.467005 3.433279 2.181546 16 H 3.024022 4.037767 3.160846 4.894654 3.402370 17 H 3.070808 4.558494 3.236209 5.710183 3.807781 18 C 4.318817 3.855561 5.301646 4.554112 1.481698 19 H 4.701132 3.991612 5.769642 4.612771 2.140908 20 H 5.323355 4.801468 6.250870 5.365898 2.113833 21 C 3.920335 4.294545 4.661715 5.266556 2.509438 22 H 4.064290 4.543915 4.794327 5.571597 3.245793 23 H 4.877160 5.354393 5.479428 6.289642 3.283496 11 12 13 14 15 11 C 0.000000 12 C 1.399627 0.000000 13 C 2.395372 1.392531 0.000000 14 H 2.173680 3.400893 3.805673 0.000000 15 H 1.101842 2.172893 3.395236 2.520574 0.000000 16 H 2.174186 1.101141 2.172380 4.314768 2.508530 17 H 3.396677 2.166583 1.101860 4.888655 4.307662 18 C 2.486942 2.883158 2.518674 2.206769 3.469482 19 H 3.391140 3.845299 3.315016 2.473460 4.309142 20 H 2.952246 3.430726 3.228846 2.613816 3.798939 21 C 2.889596 2.495545 1.482925 3.498919 3.988834 22 H 3.803811 3.374980 2.142099 4.116175 4.899877 23 H 3.516327 3.015199 2.112323 4.243431 4.559822 16 17 18 19 20 16 H 0.000000 17 H 2.508647 0.000000 18 C 3.979543 3.508857 0.000000 19 H 4.944643 4.199781 1.120759 0.000000 20 H 4.458115 4.181655 1.125454 1.797933 0.000000 21 C 3.477704 2.200670 1.519479 2.174066 2.169701 22 H 4.299345 2.496976 2.170301 2.279675 2.922841 23 H 3.859502 2.562367 2.168973 2.868756 2.265483 21 22 23 21 C 0.000000 22 H 1.121390 0.000000 23 H 1.125166 1.797821 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 2.167720 -0.017801 0.196474 2 6 0 0.277008 0.720361 -0.999434 3 1 0 -0.185113 1.391193 -1.728471 4 6 0 0.275788 -0.680805 -1.043758 5 1 0 -0.108670 -1.305732 -1.852486 6 6 0 1.442081 -1.142057 -0.244178 7 6 0 1.489119 1.137117 -0.245228 8 8 0 1.888741 -2.233479 0.071062 9 8 0 1.982412 2.208942 0.067571 10 6 0 -1.211077 1.337510 0.434552 11 6 0 -0.797480 0.528711 1.499248 12 6 0 -0.899058 -0.859290 1.350622 13 6 0 -1.400253 -1.356815 0.150449 14 1 0 -0.978142 2.414745 0.433826 15 1 0 -0.249623 0.954779 2.355037 16 1 0 -0.439392 -1.532571 2.090832 17 1 0 -1.338108 -2.434464 -0.070697 18 6 0 -2.356415 0.907084 -0.401130 19 1 0 -2.322879 1.428240 -1.392782 20 1 0 -3.297892 1.255197 0.107875 21 6 0 -2.423060 -0.596769 -0.608012 22 1 0 -2.339092 -0.830365 -1.701583 23 1 0 -3.431993 -0.972594 -0.281196 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2592677 0.8619284 0.6524179 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.0257880433 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\endo\JOH_endo_OST2_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999268 -0.035083 0.000133 0.015242 Ang= -4.38 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.505622898433E-01 A.U. after 15 cycles NFock= 14 Conv=0.10D-07 -V/T= 0.9989 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 -0.000123173 0.000723444 -0.001162768 2 6 -0.000701492 0.006316756 0.002768756 3 1 -0.001391003 -0.000201025 0.000940437 4 6 0.002299471 -0.005769493 0.001276399 5 1 0.001527200 -0.000439504 0.000663269 6 6 -0.004131185 -0.001488959 0.001107414 7 6 0.000706129 -0.000095656 -0.003668744 8 8 -0.000216596 0.000555250 -0.000350163 9 8 -0.000563068 -0.000816022 0.000816628 10 6 -0.005469849 -0.001383133 -0.011211533 11 6 0.000325101 0.002132923 0.004575829 12 6 -0.000168511 0.002591962 -0.000069413 13 6 -0.003936974 -0.001430534 -0.004413308 14 1 -0.000153247 0.000193147 -0.000704362 15 1 0.000911236 -0.000129471 0.001015235 16 1 0.000498327 0.000232383 0.000090232 17 1 -0.000656015 -0.000531934 -0.000309703 18 6 0.004397063 0.000203967 0.002706029 19 1 0.000835733 0.000381531 0.001729265 20 1 0.000886762 -0.000018010 -0.000345075 21 6 0.004075729 -0.000498721 0.003405361 22 1 -0.000102225 -0.000750093 0.001375354 23 1 0.001150587 0.000221192 -0.000235139 ------------------------------------------------------------------- Cartesian Forces: Max 0.011211533 RMS 0.002487143 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007883169 RMS 0.001263038 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 13 20 30 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 --- -0.10938 0.00121 0.00318 0.00770 0.01265 Eigenvalues --- 0.01430 0.01503 0.01617 0.01871 0.02221 Eigenvalues --- 0.02366 0.02457 0.03327 0.03376 0.03919 Eigenvalues --- 0.04113 0.04496 0.04815 0.05033 0.05731 Eigenvalues --- 0.06864 0.07309 0.07385 0.07654 0.08468 Eigenvalues --- 0.08729 0.09297 0.09588 0.10093 0.10878 Eigenvalues --- 0.10895 0.12721 0.13553 0.14951 0.15707 Eigenvalues --- 0.15847 0.20392 0.22439 0.24987 0.26041 Eigenvalues --- 0.27377 0.28160 0.29415 0.33257 0.35133 Eigenvalues --- 0.35485 0.35647 0.35750 0.35786 0.35872 Eigenvalues --- 0.35993 0.36709 0.36936 0.37025 0.38491 Eigenvalues --- 0.40394 0.45990 0.50462 0.55229 0.58018 Eigenvalues --- 0.74955 1.10361 1.211661000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R6 R9 R4 D49 R12 1 0.58687 0.53109 -0.17654 -0.15166 -0.15047 D68 D6 D8 D14 R17 1 0.13975 0.13502 -0.13394 -0.11892 -0.11644 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07238 -0.01124 0.00072 -0.10938 2 R2 0.06965 -0.00255 -0.00062 0.00121 3 R3 -0.00081 -0.00613 -0.00102 0.00318 4 R4 0.00187 -0.17654 0.00061 0.00770 5 R5 -0.00159 -0.02104 -0.00006 0.01265 6 R6 -0.48625 0.58687 -0.00061 0.01430 7 R7 -0.00073 -0.00442 0.00169 0.01503 8 R8 0.00252 -0.01763 -0.00002 0.01617 9 R9 -0.42152 0.53109 -0.00109 0.01871 10 R10 -0.00223 -0.01412 0.00019 0.02221 11 R11 -0.00223 -0.01426 0.00004 0.02366 12 R12 0.00589 -0.15047 0.00006 0.02457 13 R13 -0.00159 -0.00003 -0.00009 0.03327 14 R14 0.00224 -0.03361 0.00027 0.03376 15 R15 -0.10439 0.08742 -0.00283 0.03919 16 R16 -0.00220 0.00412 0.00097 0.04113 17 R17 0.00643 -0.11644 0.00031 0.04496 18 R18 -0.00215 0.00658 -0.00040 0.04815 19 R19 -0.00158 0.00004 0.00096 0.05033 20 R20 0.01224 -0.03698 -0.00122 0.05731 21 R21 -0.00262 0.00251 -0.00041 0.06864 22 R22 -0.00313 0.00506 0.00024 0.07309 23 R23 -0.09894 -0.00969 0.00030 0.07385 24 R24 -0.00266 0.00160 0.00029 0.07654 25 R25 -0.00311 0.00558 -0.00045 0.08468 26 A1 0.06720 -0.03976 -0.00079 0.08729 27 A2 0.06274 0.03438 0.00011 0.09297 28 A3 -0.15624 0.00901 -0.00046 0.09588 29 A4 0.03362 -0.07823 0.00077 0.10093 30 A5 0.04376 0.01915 0.00070 0.10878 31 A6 0.01094 -0.00895 0.00013 0.10895 32 A7 0.04195 -0.04252 -0.00055 0.12721 33 A8 0.07143 0.03201 0.00074 0.13553 34 A9 0.03757 0.02361 -0.00004 0.14951 35 A10 0.06583 -0.02856 -0.00007 0.15707 36 A11 -0.16213 0.00816 -0.00008 0.15847 37 A12 -0.00178 -0.05558 0.00084 0.20392 38 A13 0.02765 -0.04072 -0.00130 0.22439 39 A14 -0.06845 -0.00287 0.00022 0.24987 40 A15 0.06787 -0.00532 0.00266 0.26041 41 A16 0.00324 0.00868 0.00133 0.27377 42 A17 -0.07477 -0.00037 0.00554 0.28160 43 A18 0.06940 -0.01262 0.00201 0.29415 44 A19 0.00365 0.01285 0.00248 0.33257 45 A20 0.01063 -0.03970 -0.00183 0.35133 46 A21 0.01953 -0.02403 -0.00130 0.35485 47 A22 0.00736 -0.05285 0.00033 0.35647 48 A23 0.01969 0.01477 -0.00160 0.35750 49 A24 -0.06571 0.03586 -0.00095 0.35786 50 A25 0.03098 -0.00498 -0.00142 0.35872 51 A26 0.02620 0.01315 -0.00052 0.35993 52 A27 -0.00558 0.00729 0.00053 0.36709 53 A28 -0.02106 -0.02711 -0.00201 0.36936 54 A29 0.02624 0.01093 0.00010 0.37025 55 A30 -0.02031 -0.02800 -0.00229 0.38491 56 A31 -0.00636 0.01119 0.01083 0.40394 57 A32 -0.01608 -0.01917 -0.00281 0.45990 58 A33 0.07265 -0.05207 -0.00548 0.50462 59 A34 -0.01585 -0.04151 0.00107 0.55229 60 A35 0.02706 0.01593 0.00049 0.58018 61 A36 -0.07501 0.02640 0.00198 0.74955 62 A37 0.03234 -0.00055 -0.00027 1.10361 63 A38 0.00006 0.01132 -0.00039 1.21166 64 A39 0.00050 -0.01473 0.000001000.00000 65 A40 0.01770 0.01568 0.000001000.00000 66 A41 0.00060 -0.00116 0.000001000.00000 67 A42 -0.01619 0.00161 0.000001000.00000 68 A43 -0.00334 -0.01436 0.000001000.00000 69 A44 0.02792 0.00629 0.000001000.00000 70 A45 -0.00309 0.00863 0.000001000.00000 71 A46 -0.00262 -0.00651 0.000001000.00000 72 A47 -0.01955 0.00695 0.000001000.00000 73 A48 -0.00608 -0.01426 0.000001000.00000 74 A49 0.00217 -0.00223 0.000001000.00000 75 D1 -0.24226 0.02235 0.000001000.00000 76 D2 -0.13641 0.04183 0.000001000.00000 77 D3 0.23745 -0.02661 0.000001000.00000 78 D4 0.13778 -0.03472 0.000001000.00000 79 D5 0.00271 0.00454 0.000001000.00000 80 D6 -0.15578 0.13502 0.000001000.00000 81 D7 -0.07985 0.08686 0.000001000.00000 82 D8 0.15671 -0.13394 0.000001000.00000 83 D9 -0.00178 -0.00345 0.000001000.00000 84 D10 0.07415 -0.05162 0.000001000.00000 85 D11 0.08671 -0.09034 0.000001000.00000 86 D12 -0.07178 0.04015 0.000001000.00000 87 D13 0.00416 -0.00802 0.000001000.00000 88 D14 -0.06595 -0.11892 0.000001000.00000 89 D15 0.05947 -0.10833 0.000001000.00000 90 D16 -0.14310 0.01825 0.000001000.00000 91 D17 -0.01768 0.02884 0.000001000.00000 92 D18 -0.10244 -0.00278 0.000001000.00000 93 D19 0.02298 0.00781 0.000001000.00000 94 D20 0.05413 0.00924 0.000001000.00000 95 D21 0.08201 0.00892 0.000001000.00000 96 D22 0.11808 -0.00999 0.000001000.00000 97 D23 -0.02871 0.00478 0.000001000.00000 98 D24 -0.00083 0.00446 0.000001000.00000 99 D25 0.03524 -0.01446 0.000001000.00000 100 D26 -0.09628 0.00358 0.000001000.00000 101 D27 -0.06840 0.00326 0.000001000.00000 102 D28 -0.03233 -0.01565 0.000001000.00000 103 D29 0.15319 -0.01276 0.000001000.00000 104 D30 0.01902 -0.03700 0.000001000.00000 105 D31 0.08329 0.11502 0.000001000.00000 106 D32 -0.05088 0.09078 0.000001000.00000 107 D33 0.05502 0.02744 0.000001000.00000 108 D34 -0.07915 0.00320 0.000001000.00000 109 D35 0.04889 -0.00697 0.000001000.00000 110 D36 0.01065 -0.00884 0.000001000.00000 111 D37 -0.03237 0.01033 0.000001000.00000 112 D38 -0.03853 -0.01587 0.000001000.00000 113 D39 -0.07677 -0.01774 0.000001000.00000 114 D40 -0.11979 0.00144 0.000001000.00000 115 D41 0.12618 -0.00847 0.000001000.00000 116 D42 0.08794 -0.01034 0.000001000.00000 117 D43 0.04492 0.00884 0.000001000.00000 118 D44 0.03091 -0.03015 0.000001000.00000 119 D45 0.02606 -0.07465 0.000001000.00000 120 D46 -0.00465 0.01939 0.000001000.00000 121 D47 -0.00949 -0.02512 0.000001000.00000 122 D48 0.03049 -0.10715 0.000001000.00000 123 D49 0.02564 -0.15166 0.000001000.00000 124 D50 -0.01136 0.00774 0.000001000.00000 125 D51 -0.01238 0.01133 0.000001000.00000 126 D52 -0.01970 0.02980 0.000001000.00000 127 D53 -0.01549 0.07814 0.000001000.00000 128 D54 -0.01651 0.08173 0.000001000.00000 129 D55 -0.02382 0.10020 0.000001000.00000 130 D56 0.01991 -0.04793 0.000001000.00000 131 D57 0.01889 -0.04434 0.000001000.00000 132 D58 0.01158 -0.02587 0.000001000.00000 133 D59 0.00188 0.00495 0.000001000.00000 134 D60 -0.00137 -0.03111 0.000001000.00000 135 D61 0.00507 0.04542 0.000001000.00000 136 D62 0.00183 0.00936 0.000001000.00000 137 D63 -0.07508 0.04381 0.000001000.00000 138 D64 0.00656 -0.02577 0.000001000.00000 139 D65 -0.03323 0.09941 0.000001000.00000 140 D66 -0.07037 0.08415 0.000001000.00000 141 D67 0.01127 0.01457 0.000001000.00000 142 D68 -0.02852 0.13975 0.000001000.00000 143 D69 0.07369 -0.05464 0.000001000.00000 144 D70 0.06595 -0.03421 0.000001000.00000 145 D71 0.06548 -0.03595 0.000001000.00000 146 D72 0.03137 -0.09751 0.000001000.00000 147 D73 0.02363 -0.07709 0.000001000.00000 148 D74 0.02316 -0.07883 0.000001000.00000 149 D75 -0.00668 0.02582 0.000001000.00000 150 D76 -0.01442 0.04625 0.000001000.00000 151 D77 -0.01489 0.04451 0.000001000.00000 152 D78 -0.00320 -0.00423 0.000001000.00000 153 D79 -0.00428 -0.02550 0.000001000.00000 154 D80 0.00761 -0.01864 0.000001000.00000 155 D81 -0.00265 0.02315 0.000001000.00000 156 D82 -0.00373 0.00187 0.000001000.00000 157 D83 0.00816 0.00873 0.000001000.00000 158 D84 -0.01311 0.01435 0.000001000.00000 159 D85 -0.01419 -0.00693 0.000001000.00000 160 D86 -0.00230 -0.00007 0.000001000.00000 RFO step: Lambda0=4.732860151D-06 Lambda=-1.56914993D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04159377 RMS(Int)= 0.00067165 Iteration 2 RMS(Cart)= 0.00090131 RMS(Int)= 0.00021664 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00021664 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66222 0.00049 0.00000 0.00016 0.00029 2.66251 R2 2.66541 -0.00003 0.00000 -0.00154 -0.00128 2.66413 R3 2.06583 0.00002 0.00000 -0.00094 -0.00094 2.06489 R4 2.64915 0.00550 0.00000 0.01354 0.01319 2.66234 R5 2.81038 0.00143 0.00000 0.00365 0.00369 2.81407 R6 4.07567 0.00238 0.00000 0.02453 0.02456 4.10024 R7 2.06351 0.00124 0.00000 0.00261 0.00261 2.06612 R8 2.81076 0.00350 0.00000 0.00785 0.00768 2.81843 R9 4.09344 0.00069 0.00000 -0.00682 -0.00693 4.08652 R10 2.30677 -0.00027 0.00000 -0.00028 -0.00028 2.30648 R11 2.30670 -0.00066 0.00000 -0.00027 -0.00027 2.30642 R12 2.64480 -0.00612 0.00000 -0.01453 -0.01453 2.63027 R13 2.08273 0.00015 0.00000 0.00036 0.00036 2.08308 R14 2.80000 0.00788 0.00000 0.02028 0.02033 2.82033 R15 2.64491 -0.00087 0.00000 -0.00396 -0.00393 2.64098 R16 2.08218 -0.00125 0.00000 -0.00264 -0.00264 2.07954 R17 2.63150 0.00050 0.00000 0.00006 0.00009 2.63159 R18 2.08085 -0.00039 0.00000 -0.00119 -0.00119 2.07967 R19 2.08221 0.00054 0.00000 0.00111 0.00111 2.08332 R20 2.80232 0.00616 0.00000 0.01623 0.01625 2.81857 R21 2.11793 0.00170 0.00000 0.00291 0.00291 2.12084 R22 2.12680 0.00089 0.00000 0.00209 0.00209 2.12889 R23 2.87140 0.00218 0.00000 0.00760 0.00768 2.87908 R24 2.11912 0.00154 0.00000 0.00271 0.00271 2.12183 R25 2.12626 0.00104 0.00000 0.00155 0.00155 2.12781 A1 1.88355 0.00067 0.00000 0.00084 0.00067 1.88421 A2 2.20419 0.00035 0.00000 -0.00443 -0.00428 2.19991 A3 2.10689 0.00035 0.00000 0.00179 0.00178 2.10867 A4 1.54694 0.00071 0.00000 0.00596 0.00623 1.55317 A5 1.87217 -0.00068 0.00000 -0.00290 -0.00309 1.86908 A6 1.88223 -0.00062 0.00000 -0.00014 -0.00097 1.88126 A7 1.71628 -0.00012 0.00000 0.00632 0.00684 1.72312 A8 2.20898 0.00086 0.00000 -0.00731 -0.00716 2.20181 A9 1.86740 -0.00134 0.00000 -0.00166 -0.00191 1.86550 A10 1.87042 -0.00056 0.00000 0.00212 0.00123 1.87165 A11 2.09063 0.00027 0.00000 0.00777 0.00792 2.09855 A12 1.52807 0.00010 0.00000 0.01354 0.01388 1.54195 A13 1.78602 0.00106 0.00000 -0.01488 -0.01435 1.77167 A14 1.90134 0.00038 0.00000 0.00254 0.00195 1.90328 A15 2.03116 -0.00087 0.00000 -0.00361 -0.00342 2.02774 A16 2.35042 0.00051 0.00000 0.00154 0.00174 2.35216 A17 1.89809 0.00103 0.00000 0.00474 0.00442 1.90251 A18 2.03119 -0.00088 0.00000 -0.00389 -0.00389 2.02730 A19 2.35378 -0.00014 0.00000 -0.00045 -0.00046 2.35332 A20 1.70776 -0.00015 0.00000 -0.01187 -0.01211 1.69566 A21 1.70462 -0.00006 0.00000 0.00379 0.00407 1.70869 A22 1.64608 0.00051 0.00000 0.00534 0.00519 1.65127 A23 2.09772 -0.00053 0.00000 -0.00423 -0.00426 2.09346 A24 2.08244 0.00045 0.00000 0.00578 0.00584 2.08828 A25 2.03413 -0.00002 0.00000 -0.00025 -0.00024 2.03389 A26 2.06106 0.00158 0.00000 0.00297 0.00285 2.06391 A27 2.11102 -0.00122 0.00000 -0.00234 -0.00236 2.10866 A28 2.09675 -0.00030 0.00000 0.00238 0.00234 2.09909 A29 2.06230 0.00075 0.00000 0.00185 0.00179 2.06410 A30 2.09981 -0.00041 0.00000 -0.00037 -0.00039 2.09942 A31 2.10732 -0.00032 0.00000 0.00006 0.00008 2.10741 A32 1.65607 -0.00061 0.00000 0.02189 0.02179 1.67785 A33 1.72231 -0.00059 0.00000 -0.01173 -0.01135 1.71096 A34 1.66267 0.00138 0.00000 -0.00504 -0.00539 1.65728 A35 2.09683 0.00061 0.00000 -0.00162 -0.00161 2.09522 A36 2.10126 -0.00043 0.00000 -0.00234 -0.00231 2.09896 A37 2.02363 -0.00025 0.00000 0.00174 0.00171 2.02534 A38 1.91859 0.00099 0.00000 0.00709 0.00711 1.92570 A39 1.87727 0.00025 0.00000 -0.00322 -0.00316 1.87411 A40 1.98035 -0.00089 0.00000 -0.00091 -0.00106 1.97929 A41 1.85602 -0.00027 0.00000 0.00140 0.00138 1.85739 A42 1.91884 0.00006 0.00000 0.00043 0.00038 1.91923 A43 1.90818 -0.00011 0.00000 -0.00482 -0.00470 1.90347 A44 1.99037 -0.00143 0.00000 -0.00659 -0.00673 1.98364 A45 1.91810 0.00022 0.00000 0.00022 0.00030 1.91841 A46 1.87415 0.00086 0.00000 0.00313 0.00311 1.87726 A47 1.91310 0.00105 0.00000 0.00582 0.00573 1.91883 A48 1.90749 -0.00041 0.00000 -0.00434 -0.00416 1.90333 A49 1.85544 -0.00023 0.00000 0.00221 0.00219 1.85763 D1 0.03666 -0.00038 0.00000 -0.04062 -0.04050 -0.00385 D2 -3.12606 0.00048 0.00000 -0.02198 -0.02180 3.13533 D3 0.00089 -0.00017 0.00000 0.01321 0.01299 0.01387 D4 3.12814 0.00050 0.00000 0.03684 0.03655 -3.11849 D5 0.09978 -0.00050 0.00000 -0.05625 -0.05624 0.04354 D6 2.73268 -0.00095 0.00000 -0.05596 -0.05582 2.67686 D7 -1.64537 -0.00057 0.00000 -0.07261 -0.07234 -1.71771 D8 -2.57249 -0.00057 0.00000 -0.04472 -0.04479 -2.61728 D9 0.06041 -0.00102 0.00000 -0.04444 -0.04437 0.01604 D10 1.96554 -0.00064 0.00000 -0.06108 -0.06089 1.90466 D11 1.87734 0.00011 0.00000 -0.05057 -0.05082 1.82653 D12 -1.77294 -0.00034 0.00000 -0.05029 -0.05039 -1.82334 D13 0.13219 0.00004 0.00000 -0.06693 -0.06691 0.06528 D14 -2.74370 0.00065 0.00000 0.03347 0.03357 -2.71013 D15 0.41601 -0.00020 0.00000 0.00363 0.00376 0.41977 D16 -0.04001 0.00073 0.00000 0.02080 0.02098 -0.01903 D17 3.11971 -0.00011 0.00000 -0.00903 -0.00883 3.11088 D18 1.90965 -0.00017 0.00000 0.02231 0.02173 1.93138 D19 -1.21382 -0.00102 0.00000 -0.00752 -0.00807 -1.22190 D20 3.12009 0.00040 0.00000 0.05611 0.05613 -3.10696 D21 -1.03279 -0.00020 0.00000 0.04975 0.04975 -0.98304 D22 1.01870 -0.00013 0.00000 0.05111 0.05116 1.06987 D23 0.88780 -0.00011 0.00000 0.05858 0.05851 0.94632 D24 3.01811 -0.00071 0.00000 0.05222 0.05213 3.07024 D25 -1.21358 -0.00065 0.00000 0.05358 0.05354 -1.16004 D26 -1.05376 0.00086 0.00000 0.05924 0.05940 -0.99436 D27 1.07654 0.00026 0.00000 0.05287 0.05302 1.12956 D28 3.12804 0.00032 0.00000 0.05423 0.05443 -3.10072 D29 -0.06194 0.00091 0.00000 0.05392 0.05383 -0.00811 D30 3.10626 -0.00015 0.00000 0.03052 0.03028 3.13654 D31 2.61208 0.00075 0.00000 0.04919 0.04922 2.66130 D32 -0.50290 -0.00032 0.00000 0.02579 0.02566 -0.47723 D33 -2.02550 0.00157 0.00000 0.05844 0.05912 -1.96637 D34 1.14271 0.00050 0.00000 0.03505 0.03557 1.17828 D35 -1.12577 0.00171 0.00000 0.06435 0.06449 -1.06129 D36 3.03645 0.00133 0.00000 0.06322 0.06341 3.09985 D37 0.98931 0.00139 0.00000 0.06468 0.06479 1.05410 D38 2.92945 0.00086 0.00000 0.06689 0.06683 2.99628 D39 0.80848 0.00048 0.00000 0.06576 0.06575 0.87424 D40 -1.23865 0.00054 0.00000 0.06723 0.06714 -1.17152 D41 0.83553 0.00048 0.00000 0.05697 0.05678 0.89232 D42 -1.28543 0.00010 0.00000 0.05584 0.05570 -1.22973 D43 2.95062 0.00016 0.00000 0.05730 0.05709 3.00770 D44 -1.13542 -0.00042 0.00000 -0.00926 -0.00881 -1.14422 D45 1.82515 -0.00009 0.00000 0.00983 0.01006 1.83521 D46 -2.94447 -0.00011 0.00000 -0.00508 -0.00488 -2.94935 D47 0.01610 0.00023 0.00000 0.01401 0.01399 0.03008 D48 0.60060 0.00019 0.00000 -0.00869 -0.00861 0.59200 D49 -2.72202 0.00052 0.00000 0.01040 0.01027 -2.71175 D50 -1.00633 0.00011 0.00000 0.00502 0.00480 -1.00153 D51 -3.02010 -0.00023 0.00000 0.00144 0.00120 -3.01890 D52 1.15027 0.00030 0.00000 0.01033 0.00997 1.16023 D53 -2.77786 -0.00011 0.00000 0.01457 0.01471 -2.76316 D54 1.49155 -0.00044 0.00000 0.01099 0.01111 1.50266 D55 -0.62127 0.00009 0.00000 0.01988 0.01987 -0.60139 D56 0.75284 0.00030 0.00000 0.01206 0.01208 0.76492 D57 -1.26094 -0.00003 0.00000 0.00848 0.00849 -1.25245 D58 2.90943 0.00049 0.00000 0.01737 0.01725 2.92669 D59 0.00466 0.00016 0.00000 0.00563 0.00559 0.01026 D60 2.97017 0.00028 0.00000 0.01548 0.01528 2.98545 D61 -2.95744 -0.00006 0.00000 -0.01278 -0.01267 -2.97010 D62 0.00807 0.00005 0.00000 -0.00294 -0.00298 0.00510 D63 1.16434 0.00067 0.00000 -0.00686 -0.00739 1.15695 D64 2.96187 -0.00026 0.00000 -0.00755 -0.00770 2.95417 D65 -0.56400 -0.00051 0.00000 -0.01383 -0.01387 -0.57787 D66 -1.80038 0.00056 0.00000 -0.01670 -0.01707 -1.81745 D67 -0.00285 -0.00037 0.00000 -0.01739 -0.01738 -0.02024 D68 2.75447 -0.00062 0.00000 -0.02367 -0.02355 2.73092 D69 -1.22865 -0.00067 0.00000 -0.00117 -0.00076 -1.22940 D70 0.92732 -0.00017 0.00000 0.00185 0.00210 0.92942 D71 2.93845 0.00015 0.00000 0.00629 0.00656 2.94501 D72 0.49595 -0.00062 0.00000 0.02103 0.02111 0.51706 D73 2.65191 -0.00012 0.00000 0.02406 0.02396 2.67587 D74 -1.62014 0.00020 0.00000 0.02850 0.02843 -1.59172 D75 -3.01449 -0.00068 0.00000 0.01434 0.01451 -2.99997 D76 -0.85852 -0.00017 0.00000 0.01736 0.01737 -0.84116 D77 1.15261 0.00014 0.00000 0.02180 0.02183 1.17444 D78 0.08163 -0.00029 0.00000 -0.02583 -0.02579 0.05584 D79 -2.07703 -0.00035 0.00000 -0.02584 -0.02571 -2.10275 D80 2.17912 -0.00044 0.00000 -0.02932 -0.02921 2.14991 D81 2.23809 0.00041 0.00000 -0.01688 -0.01696 2.22113 D82 0.07942 0.00035 0.00000 -0.01689 -0.01688 0.06254 D83 -1.94761 0.00027 0.00000 -0.02037 -0.02037 -1.96798 D84 -2.01372 0.00005 0.00000 -0.01774 -0.01779 -2.03151 D85 2.11080 -0.00001 0.00000 -0.01775 -0.01772 2.09308 D86 0.08377 -0.00009 0.00000 -0.02123 -0.02121 0.06256 Item Value Threshold Converged? Maximum Force 0.007883 0.000450 NO RMS Force 0.001263 0.000300 NO Maximum Displacement 0.207573 0.001800 NO RMS Displacement 0.041576 0.001200 NO Predicted change in Energy=-8.798332D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.082509 -0.004407 -0.400661 2 6 0 -0.247986 0.660341 0.927912 3 1 0 0.158521 1.273238 1.736048 4 6 0 -0.231987 -0.747071 0.866348 5 1 0 0.154481 -1.421987 1.634808 6 6 0 -1.389701 -1.156849 0.020057 7 6 0 -1.425605 1.119472 0.140543 8 8 0 -1.839933 -2.225198 -0.361568 9 8 0 -1.921128 2.205801 -0.112408 10 6 0 1.324993 1.398605 -0.371520 11 6 0 0.926645 0.727866 -1.524237 12 6 0 0.991130 -0.668167 -1.533019 13 6 0 1.438684 -1.314872 -0.383784 14 1 0 1.118412 2.475896 -0.262542 15 1 0 0.430231 1.265400 -2.346193 16 1 0 0.550186 -1.238943 -2.364229 17 1 0 1.336196 -2.408567 -0.290423 18 6 0 2.435466 0.845435 0.458104 19 1 0 2.376326 1.244935 1.505221 20 1 0 3.402208 1.228881 0.025078 21 6 0 2.471144 -0.677477 0.483623 22 1 0 2.364135 -1.045391 1.539049 23 1 0 3.479404 -1.027585 0.124895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.360609 0.000000 3 H 3.349645 1.092692 0.000000 4 C 2.362476 1.408848 2.233948 0.000000 5 H 3.340178 2.235569 2.697129 1.093343 0.000000 6 C 1.408940 2.330214 3.353646 1.491451 2.249936 7 C 1.409797 1.489140 2.253605 2.331415 3.344923 8 O 2.234342 3.538840 4.542342 2.505619 2.933999 9 O 2.234760 2.504020 2.934518 3.539860 4.530094 10 C 3.685155 2.169751 2.412098 2.925821 3.653928 11 C 3.294489 2.719807 3.393657 3.038546 3.898419 12 C 3.342165 3.058843 3.892183 2.694290 3.362045 13 C 3.757181 2.909789 3.582014 2.162492 2.394862 14 H 4.051775 2.565242 2.522329 3.672260 4.441013 15 H 3.422188 3.397917 4.091281 3.848245 4.811076 16 H 3.508670 3.883626 4.824597 3.360113 4.022734 17 H 4.180871 3.662263 4.364539 2.560837 2.465017 18 C 4.676731 2.730548 2.645872 3.133376 3.424723 19 H 5.007440 2.749918 2.229965 3.343583 3.473596 20 H 5.637764 3.802928 3.667546 4.221315 4.490665 21 C 4.687296 3.062812 3.274460 2.730978 2.691923 22 H 4.961731 3.179023 3.206180 2.698402 2.243561 23 H 5.679611 4.169816 4.349468 3.795110 3.672942 6 7 8 9 10 6 C 0.000000 7 C 2.279790 0.000000 8 O 1.220539 3.407433 0.000000 9 O 3.406960 1.220507 4.438741 0.000000 10 C 3.748766 2.811746 4.811321 3.354997 0.000000 11 C 3.361912 2.908252 4.210266 3.505334 1.391880 12 C 2.884303 3.440504 3.436795 4.331174 2.394178 13 C 2.861437 3.795405 3.402722 4.874128 2.715886 14 H 4.423498 2.911081 5.555349 3.055208 1.102320 15 H 3.844292 3.106329 4.612663 3.376839 2.172022 16 H 3.074853 3.967336 3.270477 4.800453 3.395273 17 H 3.015577 4.501148 3.182213 5.651038 3.808052 18 C 4.339692 3.883788 5.327259 4.599564 1.492455 19 H 4.707148 4.041382 5.770925 4.691279 2.156634 20 H 5.352955 4.830433 6.289690 5.413980 2.121536 21 C 3.918012 4.304809 4.657808 5.287778 2.520922 22 H 4.051055 4.583075 4.762193 5.626814 3.271576 23 H 4.871948 5.354363 5.474145 6.298955 3.282425 11 12 13 14 15 11 C 0.000000 12 C 1.397549 0.000000 13 C 2.394910 1.392578 0.000000 14 H 2.164315 3.393442 3.806206 0.000000 15 H 1.100446 2.171299 3.394972 2.506092 0.000000 16 H 2.171553 1.100512 2.171948 4.305810 2.507279 17 H 3.395179 2.166127 1.102446 4.889396 4.306390 18 C 2.494000 2.888194 2.523743 2.216386 3.472955 19 H 3.398022 3.848328 3.316644 2.494514 4.315217 20 H 2.963073 3.440895 3.239333 2.617918 3.802224 21 C 2.896889 2.501474 1.491524 3.511468 3.993489 22 H 3.820280 3.386007 2.150899 4.146930 4.916793 23 H 3.509675 3.011539 2.122693 4.242496 4.545494 16 17 18 19 20 16 H 0.000000 17 H 2.507290 0.000000 18 C 3.983023 3.515283 0.000000 19 H 4.947432 4.201701 1.122298 0.000000 20 H 4.464636 4.195114 1.126558 1.800976 0.000000 21 C 3.480745 2.209961 1.523543 2.179064 2.170563 22 H 4.308533 2.502374 2.179164 2.290609 2.922674 23 H 3.849770 2.583203 2.170032 2.878616 2.259992 21 22 23 21 C 0.000000 22 H 1.122825 0.000000 23 H 1.125988 1.801103 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 2.157865 0.007982 0.217358 2 6 0 0.272861 0.706327 -1.020200 3 1 0 -0.168398 1.352754 -1.782694 4 6 0 0.283148 -0.702430 -1.032461 5 1 0 -0.114544 -1.343524 -1.823813 6 6 0 1.472787 -1.133836 -0.243109 7 6 0 1.465540 1.145942 -0.244446 8 8 0 1.952789 -2.211935 0.068367 9 8 0 1.949541 2.226771 0.050834 10 6 0 -1.272798 1.345922 0.361711 11 6 0 -0.828299 0.623613 1.465350 12 6 0 -0.868257 -0.771946 1.402417 13 6 0 -1.338969 -1.366164 0.234253 14 1 0 -1.088320 2.431145 0.303680 15 1 0 -0.316730 1.126825 2.299650 16 1 0 -0.392617 -1.376868 2.189159 17 1 0 -1.220381 -2.451365 0.080424 18 6 0 -2.398014 0.815887 -0.463138 19 1 0 -2.377411 1.270517 -1.489023 20 1 0 -3.357768 1.157873 0.017539 21 6 0 -2.408016 -0.704021 -0.567838 22 1 0 -2.326508 -1.014286 -1.643862 23 1 0 -3.398775 -1.091370 -0.198775 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2573971 0.8564232 0.6500525 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.4530023606 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\endo\JOH_endo_OST2_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999790 0.017383 0.000425 -0.010808 Ang= 2.35 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.513808285144E-01 A.U. after 13 cycles NFock= 12 Conv=0.53D-08 -V/T= 0.9989 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 0.000638443 -0.000003999 0.000605289 2 6 -0.001160632 -0.001280774 -0.000430939 3 1 -0.000142136 0.000176519 -0.000245545 4 6 -0.001341046 0.001214430 0.000520209 5 1 0.000419012 0.000119320 -0.000387074 6 6 0.000887975 0.000438619 -0.000280365 7 6 0.000360803 -0.000815949 0.000083937 8 8 -0.000048081 0.000074734 0.000461239 9 8 0.000167106 0.000148196 -0.000053168 10 6 0.001635626 -0.000156358 0.001150834 11 6 0.000332324 0.000216494 -0.000384691 12 6 0.000493477 -0.000448028 0.000303999 13 6 0.000226951 0.000276925 0.000026005 14 1 0.000257056 -0.000101165 0.000294425 15 1 -0.000329594 0.000065908 0.000060488 16 1 -0.000164277 -0.000114913 0.000026192 17 1 0.000017003 0.000045009 -0.000231500 18 6 -0.001047346 -0.000038592 -0.000834774 19 1 -0.000272501 -0.000028799 -0.000232058 20 1 -0.000295732 -0.000004241 0.000066406 21 6 -0.000564206 0.000112181 -0.000305009 22 1 0.000038937 0.000079759 -0.000140712 23 1 -0.000109160 0.000024726 -0.000073188 ------------------------------------------------------------------- Cartesian Forces: Max 0.001635626 RMS 0.000509833 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001889534 RMS 0.000269818 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 12 13 14 20 30 31 32 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 --- -0.10891 -0.00109 0.00416 0.00759 0.01258 Eigenvalues --- 0.01424 0.01504 0.01588 0.01805 0.02275 Eigenvalues --- 0.02421 0.02463 0.03330 0.03412 0.03995 Eigenvalues --- 0.04275 0.04458 0.04827 0.05023 0.05756 Eigenvalues --- 0.06851 0.07283 0.07342 0.07639 0.08436 Eigenvalues --- 0.08693 0.09152 0.09470 0.10056 0.10783 Eigenvalues --- 0.10903 0.12738 0.13487 0.14958 0.15753 Eigenvalues --- 0.15863 0.20416 0.22463 0.24991 0.26112 Eigenvalues --- 0.27424 0.28271 0.29429 0.33403 0.35180 Eigenvalues --- 0.35487 0.35640 0.35771 0.35788 0.35883 Eigenvalues --- 0.35997 0.36696 0.36956 0.37028 0.38635 Eigenvalues --- 0.40869 0.46926 0.50937 0.55322 0.58039 Eigenvalues --- 0.75230 1.10362 1.211941000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R6 R9 R4 D49 R12 1 0.58595 0.53460 -0.17458 -0.15292 -0.14912 D8 D68 D6 R17 D31 1 -0.13748 0.13631 0.12790 -0.12050 0.11806 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07160 -0.01031 0.00085 -0.10891 2 R2 0.07015 -0.00229 -0.00058 -0.00109 3 R3 -0.00085 -0.00594 -0.00058 0.00416 4 R4 0.00177 -0.17458 -0.00006 0.00759 5 R5 -0.00062 -0.02008 -0.00003 0.01258 6 R6 -0.48860 0.58595 0.00017 0.01424 7 R7 -0.00090 -0.00432 -0.00005 0.01504 8 R8 0.00111 -0.01665 -0.00002 0.01588 9 R9 -0.42433 0.53460 0.00013 0.01805 10 R10 -0.00243 -0.01401 0.00004 0.02275 11 R11 -0.00242 -0.01416 0.00001 0.02421 12 R12 0.00667 -0.14912 0.00003 0.02463 13 R13 -0.00176 -0.00029 -0.00014 0.03330 14 R14 0.00313 -0.03554 -0.00006 0.03412 15 R15 -0.10365 0.08782 0.00012 0.03995 16 R16 -0.00229 0.00395 -0.00023 0.04275 17 R17 0.00837 -0.12050 -0.00005 0.04458 18 R18 -0.00230 0.00636 0.00004 0.04827 19 R19 -0.00177 -0.00043 0.00003 0.05023 20 R20 0.01070 -0.03725 -0.00005 0.05756 21 R21 -0.00298 0.00223 0.00007 0.06851 22 R22 -0.00350 0.00487 0.00005 0.07283 23 R23 -0.09840 -0.01069 0.00000 0.07342 24 R24 -0.00302 0.00139 0.00011 0.07639 25 R25 -0.00346 0.00541 0.00016 0.08436 26 A1 0.06436 -0.03925 -0.00003 0.08693 27 A2 0.06303 0.03238 0.00013 0.09152 28 A3 -0.15569 0.01088 0.00024 0.09470 29 A4 0.03325 -0.07465 -0.00012 0.10056 30 A5 0.04129 0.01942 -0.00015 0.10783 31 A6 0.01052 -0.00719 -0.00005 0.10903 32 A7 0.04450 -0.04503 -0.00002 0.12738 33 A8 0.07008 0.03176 0.00010 0.13487 34 A9 0.03802 0.02284 -0.00005 0.14958 35 A10 0.06591 -0.03052 -0.00001 0.15753 36 A11 -0.16247 0.00971 0.00020 0.15863 37 A12 -0.00020 -0.05715 -0.00014 0.20416 38 A13 0.02759 -0.03714 0.00008 0.22463 39 A14 -0.07193 -0.00218 0.00002 0.24991 40 A15 0.06902 -0.00624 -0.00089 0.26112 41 A16 0.00321 0.00846 -0.00022 0.27424 42 A17 -0.07413 -0.00043 -0.00134 0.28271 43 A18 0.07040 -0.01260 -0.00029 0.29429 44 A19 0.00484 0.01314 -0.00081 0.33403 45 A20 0.01169 -0.03874 0.00048 0.35180 46 A21 0.01976 -0.02350 0.00021 0.35487 47 A22 0.00809 -0.05542 0.00008 0.35640 48 A23 0.02053 0.01431 0.00029 0.35771 49 A24 -0.06654 0.03574 0.00010 0.35788 50 A25 0.03023 -0.00432 0.00023 0.35883 51 A26 0.02509 0.01448 0.00017 0.35997 52 A27 -0.00516 0.00722 0.00016 0.36696 53 A28 -0.02034 -0.02779 0.00032 0.36956 54 A29 0.02686 0.00968 0.00007 0.37028 55 A30 -0.02059 -0.02645 0.00090 0.38635 56 A31 -0.00669 0.01190 -0.00161 0.40869 57 A32 -0.01635 -0.01929 0.00019 0.46926 58 A33 0.07373 -0.05344 0.00066 0.50937 59 A34 -0.01455 -0.04146 -0.00089 0.55322 60 A35 0.02563 0.01614 0.00002 0.58039 61 A36 -0.07488 0.02772 -0.00105 0.75230 62 A37 0.03291 -0.00094 0.00019 1.10362 63 A38 -0.00027 0.01126 -0.00031 1.21194 64 A39 -0.00002 -0.01533 0.000001000.00000 65 A40 0.01879 0.01386 0.000001000.00000 66 A41 0.00080 -0.00014 0.000001000.00000 67 A42 -0.01680 0.00211 0.000001000.00000 68 A43 -0.00315 -0.01343 0.000001000.00000 69 A44 0.02649 0.00801 0.000001000.00000 70 A45 -0.00321 0.00682 0.000001000.00000 71 A46 -0.00172 -0.00678 0.000001000.00000 72 A47 -0.01881 0.00676 0.000001000.00000 73 A48 -0.00581 -0.01411 0.000001000.00000 74 A49 0.00198 -0.00192 0.000001000.00000 75 D1 -0.23822 0.02450 0.000001000.00000 76 D2 -0.13497 0.04251 0.000001000.00000 77 D3 0.23636 -0.02938 0.000001000.00000 78 D4 0.13605 -0.03909 0.000001000.00000 79 D5 0.00350 -0.00262 0.000001000.00000 80 D6 -0.15638 0.12790 0.000001000.00000 81 D7 -0.08123 0.08285 0.000001000.00000 82 D8 0.15844 -0.13748 0.000001000.00000 83 D9 -0.00144 -0.00696 0.000001000.00000 84 D10 0.07370 -0.05201 0.000001000.00000 85 D11 0.08680 -0.09194 0.000001000.00000 86 D12 -0.07309 0.03858 0.000001000.00000 87 D13 0.00206 -0.00647 0.000001000.00000 88 D14 -0.06700 -0.11105 0.000001000.00000 89 D15 0.06031 -0.09900 0.000001000.00000 90 D16 -0.14357 0.02225 0.000001000.00000 91 D17 -0.01626 0.03431 0.000001000.00000 92 D18 -0.10281 0.00238 0.000001000.00000 93 D19 0.02451 0.01443 0.000001000.00000 94 D20 0.05038 0.01186 0.000001000.00000 95 D21 0.07907 0.01188 0.000001000.00000 96 D22 0.11483 -0.00740 0.000001000.00000 97 D23 -0.03275 0.00798 0.000001000.00000 98 D24 -0.00406 0.00800 0.000001000.00000 99 D25 0.03170 -0.01128 0.000001000.00000 100 D26 -0.09873 0.00708 0.000001000.00000 101 D27 -0.07004 0.00711 0.000001000.00000 102 D28 -0.03428 -0.01218 0.000001000.00000 103 D29 0.14793 -0.01055 0.000001000.00000 104 D30 0.01732 -0.03328 0.000001000.00000 105 D31 0.07587 0.11806 0.000001000.00000 106 D32 -0.05473 0.09533 0.000001000.00000 107 D33 0.05101 0.03044 0.000001000.00000 108 D34 -0.07959 0.00771 0.000001000.00000 109 D35 0.04692 -0.00390 0.000001000.00000 110 D36 0.00856 -0.00471 0.000001000.00000 111 D37 -0.03472 0.01376 0.000001000.00000 112 D38 -0.04103 -0.01052 0.000001000.00000 113 D39 -0.07939 -0.01133 0.000001000.00000 114 D40 -0.12268 0.00715 0.000001000.00000 115 D41 0.12302 -0.00470 0.000001000.00000 116 D42 0.08466 -0.00552 0.000001000.00000 117 D43 0.04137 0.01296 0.000001000.00000 118 D44 0.03068 -0.02767 0.000001000.00000 119 D45 0.02593 -0.07275 0.000001000.00000 120 D46 -0.00547 0.02045 0.000001000.00000 121 D47 -0.01022 -0.02462 0.000001000.00000 122 D48 0.03235 -0.10785 0.000001000.00000 123 D49 0.02760 -0.15292 0.000001000.00000 124 D50 -0.01191 0.01108 0.000001000.00000 125 D51 -0.01271 0.01394 0.000001000.00000 126 D52 -0.02037 0.03273 0.000001000.00000 127 D53 -0.01758 0.08240 0.000001000.00000 128 D54 -0.01838 0.08526 0.000001000.00000 129 D55 -0.02604 0.10405 0.000001000.00000 130 D56 0.02018 -0.04541 0.000001000.00000 131 D57 0.01938 -0.04254 0.000001000.00000 132 D58 0.01172 -0.02375 0.000001000.00000 133 D59 0.00151 0.00350 0.000001000.00000 134 D60 -0.00184 -0.02800 0.000001000.00000 135 D61 0.00481 0.04497 0.000001000.00000 136 D62 0.00145 0.01348 0.000001000.00000 137 D63 -0.07641 0.04605 0.000001000.00000 138 D64 0.00677 -0.02504 0.000001000.00000 139 D65 -0.03395 0.10085 0.000001000.00000 140 D66 -0.07168 0.08151 0.000001000.00000 141 D67 0.01150 0.01042 0.000001000.00000 142 D68 -0.02922 0.13631 0.000001000.00000 143 D69 0.07369 -0.05268 0.000001000.00000 144 D70 0.06582 -0.03275 0.000001000.00000 145 D71 0.06553 -0.03520 0.000001000.00000 146 D72 0.03131 -0.09521 0.000001000.00000 147 D73 0.02344 -0.07528 0.000001000.00000 148 D74 0.02315 -0.07773 0.000001000.00000 149 D75 -0.00818 0.02921 0.000001000.00000 150 D76 -0.01605 0.04914 0.000001000.00000 151 D77 -0.01634 0.04669 0.000001000.00000 152 D78 -0.00315 -0.00712 0.000001000.00000 153 D79 -0.00377 -0.02709 0.000001000.00000 154 D80 0.00782 -0.02047 0.000001000.00000 155 D81 -0.00267 0.01941 0.000001000.00000 156 D82 -0.00329 -0.00056 0.000001000.00000 157 D83 0.00830 0.00606 0.000001000.00000 158 D84 -0.01301 0.01269 0.000001000.00000 159 D85 -0.01363 -0.00728 0.000001000.00000 160 D86 -0.00205 -0.00066 0.000001000.00000 RFO step: Lambda0=6.594956595D-06 Lambda=-1.35855820D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07761637 RMS(Int)= 0.00252885 Iteration 2 RMS(Cart)= 0.00335846 RMS(Int)= 0.00070690 Iteration 3 RMS(Cart)= 0.00000495 RMS(Int)= 0.00070689 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00070689 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66251 -0.00056 0.00000 -0.00236 -0.00207 2.66044 R2 2.66413 -0.00061 0.00000 -0.00071 -0.00042 2.66371 R3 2.06489 -0.00014 0.00000 -0.00110 -0.00110 2.06379 R4 2.66234 -0.00125 0.00000 -0.00384 -0.00473 2.65761 R5 2.81407 -0.00096 0.00000 -0.00982 -0.00992 2.80414 R6 4.10024 0.00018 0.00000 0.01012 0.00988 4.11012 R7 2.06612 -0.00020 0.00000 -0.00112 -0.00112 2.06500 R8 2.81843 -0.00117 0.00000 -0.01236 -0.01248 2.80596 R9 4.08652 0.00022 0.00000 -0.04554 -0.04561 4.04091 R10 2.30648 -0.00019 0.00000 0.00026 0.00026 2.30674 R11 2.30642 0.00008 0.00000 0.00112 0.00112 2.30755 R12 2.63027 0.00026 0.00000 0.00881 0.00917 2.63944 R13 2.08308 -0.00012 0.00000 -0.00086 -0.00086 2.08222 R14 2.82033 -0.00189 0.00000 -0.02305 -0.02300 2.79733 R15 2.64098 0.00026 0.00000 0.00078 0.00149 2.64248 R16 2.07954 0.00014 0.00000 0.00198 0.00198 2.08152 R17 2.63159 -0.00052 0.00000 0.00414 0.00447 2.63606 R18 2.07967 0.00011 0.00000 0.00114 0.00114 2.08081 R19 2.08332 -0.00007 0.00000 -0.00005 -0.00005 2.08328 R20 2.81857 -0.00083 0.00000 -0.00655 -0.00675 2.81183 R21 2.12084 -0.00021 0.00000 -0.00088 -0.00088 2.11996 R22 2.12889 -0.00028 0.00000 -0.00288 -0.00288 2.12601 R23 2.87908 -0.00044 0.00000 -0.00737 -0.00757 2.87151 R24 2.12183 -0.00016 0.00000 -0.00300 -0.00300 2.11883 R25 2.12781 -0.00008 0.00000 -0.00012 -0.00012 2.12769 A1 1.88421 -0.00006 0.00000 0.00169 0.00169 1.88590 A2 2.19991 -0.00001 0.00000 0.00704 0.00714 2.20705 A3 2.10867 -0.00006 0.00000 -0.01114 -0.01108 2.09759 A4 1.55317 -0.00016 0.00000 -0.01938 -0.01830 1.53487 A5 1.86908 0.00013 0.00000 0.00124 0.00126 1.87034 A6 1.88126 0.00004 0.00000 -0.00825 -0.01106 1.87020 A7 1.72312 0.00000 0.00000 0.03681 0.03825 1.76137 A8 2.20181 -0.00007 0.00000 -0.00405 -0.00416 2.19766 A9 1.86550 0.00018 0.00000 0.00297 0.00318 1.86868 A10 1.87165 0.00010 0.00000 0.01639 0.01370 1.88535 A11 2.09855 -0.00002 0.00000 0.00514 0.00516 2.10371 A12 1.54195 -0.00004 0.00000 0.01926 0.02032 1.56227 A13 1.77167 -0.00024 0.00000 -0.04871 -0.04740 1.72427 A14 1.90328 -0.00009 0.00000 -0.00246 -0.00288 1.90040 A15 2.02774 0.00023 0.00000 0.00536 0.00554 2.03328 A16 2.35216 -0.00013 0.00000 -0.00294 -0.00278 2.34938 A17 1.90251 -0.00015 0.00000 -0.00284 -0.00320 1.89931 A18 2.02730 0.00025 0.00000 0.00314 0.00332 2.03063 A19 2.35332 -0.00011 0.00000 -0.00027 -0.00009 2.35322 A20 1.69566 0.00003 0.00000 -0.01565 -0.01593 1.67973 A21 1.70869 0.00000 0.00000 0.01077 0.01157 1.72027 A22 1.65127 -0.00009 0.00000 -0.00890 -0.00946 1.64181 A23 2.09346 0.00007 0.00000 0.00295 0.00329 2.09675 A24 2.08828 0.00001 0.00000 0.01322 0.01244 2.10072 A25 2.03389 -0.00006 0.00000 -0.01070 -0.01029 2.02359 A26 2.06391 -0.00017 0.00000 -0.00087 -0.00172 2.06219 A27 2.10866 0.00002 0.00000 -0.00486 -0.00458 2.10407 A28 2.09909 0.00013 0.00000 0.00169 0.00186 2.10095 A29 2.06410 -0.00016 0.00000 -0.00421 -0.00497 2.05913 A30 2.09942 0.00016 0.00000 0.00424 0.00457 2.10398 A31 2.10741 -0.00002 0.00000 -0.00055 -0.00019 2.10722 A32 1.67785 0.00022 0.00000 0.02797 0.02771 1.70556 A33 1.71096 0.00010 0.00000 -0.00049 0.00024 1.71120 A34 1.65728 -0.00032 0.00000 0.00795 0.00743 1.66472 A35 2.09522 -0.00009 0.00000 -0.00329 -0.00331 2.09191 A36 2.09896 -0.00002 0.00000 -0.01680 -0.01769 2.08127 A37 2.02534 0.00011 0.00000 0.00639 0.00668 2.03202 A38 1.92570 -0.00022 0.00000 -0.01037 -0.00941 1.91629 A39 1.87411 -0.00015 0.00000 0.00137 0.00195 1.87606 A40 1.97929 0.00026 0.00000 0.00793 0.00536 1.98464 A41 1.85739 0.00010 0.00000 -0.00062 -0.00101 1.85638 A42 1.91923 -0.00001 0.00000 0.00071 0.00116 1.92039 A43 1.90347 0.00001 0.00000 0.00061 0.00169 1.90516 A44 1.98364 0.00009 0.00000 0.00136 -0.00161 1.98203 A45 1.91841 -0.00002 0.00000 0.00760 0.00841 1.92681 A46 1.87726 -0.00005 0.00000 -0.00693 -0.00595 1.87131 A47 1.91883 -0.00009 0.00000 0.00008 0.00085 1.91968 A48 1.90333 0.00003 0.00000 -0.00385 -0.00290 1.90042 A49 1.85763 0.00004 0.00000 0.00148 0.00105 1.85869 D1 -0.00385 0.00005 0.00000 -0.00618 -0.00561 -0.00946 D2 3.13533 -0.00010 0.00000 -0.01860 -0.01789 3.11743 D3 0.01387 -0.00007 0.00000 -0.01340 -0.01395 -0.00008 D4 -3.11849 -0.00008 0.00000 -0.01624 -0.01708 -3.13557 D5 0.04354 -0.00007 0.00000 -0.05088 -0.05091 -0.00737 D6 2.67686 0.00009 0.00000 -0.04084 -0.04053 2.63633 D7 -1.71771 -0.00007 0.00000 -0.08764 -0.08698 -1.80469 D8 -2.61728 -0.00019 0.00000 -0.04131 -0.04173 -2.65901 D9 0.01604 -0.00003 0.00000 -0.03126 -0.03135 -0.01531 D10 1.90466 -0.00018 0.00000 -0.07806 -0.07780 1.82685 D11 1.82653 -0.00026 0.00000 -0.07993 -0.08079 1.74573 D12 -1.82334 -0.00010 0.00000 -0.06988 -0.07042 -1.89375 D13 0.06528 -0.00025 0.00000 -0.11668 -0.11687 -0.05159 D14 -2.71013 -0.00006 0.00000 0.03194 0.03179 -2.67834 D15 0.41977 -0.00005 0.00000 0.03556 0.03576 0.45553 D16 -0.01903 0.00006 0.00000 0.02876 0.02905 0.01002 D17 3.11088 0.00007 0.00000 0.03237 0.03302 -3.13928 D18 1.93138 0.00015 0.00000 0.03460 0.03272 1.96411 D19 -1.22190 0.00016 0.00000 0.03822 0.03670 -1.18520 D20 -3.10696 0.00014 0.00000 0.09905 0.09881 -3.00816 D21 -0.98304 0.00022 0.00000 0.10085 0.10098 -0.88206 D22 1.06987 0.00014 0.00000 0.08990 0.09039 1.16025 D23 0.94632 0.00020 0.00000 0.10095 0.10039 1.04671 D24 3.07024 0.00028 0.00000 0.10275 0.10256 -3.11038 D25 -1.16004 0.00020 0.00000 0.09180 0.09197 -1.06807 D26 -0.99436 0.00005 0.00000 0.08713 0.08688 -0.90748 D27 1.12956 0.00013 0.00000 0.08893 0.08905 1.21861 D28 -3.10072 0.00005 0.00000 0.07798 0.07846 -3.02225 D29 -0.00811 -0.00001 0.00000 0.02424 0.02389 0.01578 D30 3.13654 0.00017 0.00000 0.03993 0.03931 -3.10733 D31 2.66130 0.00011 0.00000 0.03041 0.03037 2.69168 D32 -0.47723 0.00030 0.00000 0.04610 0.04580 -0.43144 D33 -1.96637 -0.00008 0.00000 0.02520 0.02697 -1.93940 D34 1.17828 0.00010 0.00000 0.04089 0.04239 1.22067 D35 -1.06129 -0.00001 0.00000 0.09873 0.09915 -0.96214 D36 3.09985 0.00001 0.00000 0.09575 0.09585 -3.08749 D37 1.05410 -0.00005 0.00000 0.08767 0.08743 1.14153 D38 2.99628 0.00007 0.00000 0.09263 0.09269 3.08897 D39 0.87424 0.00009 0.00000 0.08965 0.08939 0.96363 D40 -1.17152 0.00003 0.00000 0.08157 0.08098 -1.09054 D41 0.89232 0.00012 0.00000 0.08737 0.08744 0.97975 D42 -1.22973 0.00014 0.00000 0.08438 0.08414 -1.14559 D43 3.00770 0.00008 0.00000 0.07631 0.07572 3.08342 D44 -1.14422 0.00006 0.00000 0.00700 0.00801 -1.13621 D45 1.83521 -0.00008 0.00000 -0.02102 -0.02019 1.81502 D46 -2.94935 0.00003 0.00000 0.00319 0.00338 -2.94597 D47 0.03008 -0.00012 0.00000 -0.02483 -0.02483 0.00526 D48 0.59200 -0.00002 0.00000 -0.00986 -0.01009 0.58191 D49 -2.71175 -0.00017 0.00000 -0.03788 -0.03830 -2.75005 D50 -1.00153 0.00000 0.00000 0.07681 0.07625 -0.92529 D51 -3.01890 0.00008 0.00000 0.08222 0.08127 -2.93764 D52 1.16023 0.00001 0.00000 0.07560 0.07445 1.23468 D53 -2.76316 0.00001 0.00000 0.09783 0.09829 -2.66487 D54 1.50266 0.00009 0.00000 0.10324 0.10331 1.60597 D55 -0.60139 0.00002 0.00000 0.09663 0.09649 -0.50490 D56 0.76492 -0.00006 0.00000 0.08240 0.08259 0.84751 D57 -1.25245 0.00002 0.00000 0.08781 0.08761 -1.16484 D58 2.92669 -0.00005 0.00000 0.08119 0.08079 3.00748 D59 0.01026 -0.00001 0.00000 -0.02582 -0.02569 -0.01543 D60 2.98545 -0.00009 0.00000 -0.02941 -0.02964 2.95581 D61 -2.97010 0.00014 0.00000 0.00267 0.00308 -2.96702 D62 0.00510 0.00006 0.00000 -0.00092 -0.00087 0.00422 D63 1.15695 -0.00013 0.00000 0.00212 0.00098 1.15793 D64 2.95417 0.00011 0.00000 0.01804 0.01761 2.97178 D65 -0.57787 0.00012 0.00000 -0.02082 -0.02046 -0.59832 D66 -1.81745 -0.00007 0.00000 0.00525 0.00447 -1.81299 D67 -0.02024 0.00016 0.00000 0.02117 0.02111 0.00087 D68 2.73092 0.00017 0.00000 -0.01768 -0.01697 2.71395 D69 -1.22940 0.00004 0.00000 0.07573 0.07664 -1.15276 D70 0.92942 -0.00002 0.00000 0.08266 0.08308 1.01250 D71 2.94501 -0.00001 0.00000 0.08456 0.08541 3.03042 D72 0.51706 0.00010 0.00000 0.11016 0.10992 0.62697 D73 2.67587 0.00004 0.00000 0.11709 0.11635 2.79223 D74 -1.59172 0.00005 0.00000 0.11900 0.11868 -1.47303 D75 -2.99997 0.00007 0.00000 0.07098 0.07120 -2.92877 D76 -0.84116 0.00001 0.00000 0.07790 0.07764 -0.76352 D77 1.17444 0.00001 0.00000 0.07981 0.07997 1.25441 D78 0.05584 -0.00002 0.00000 -0.13737 -0.13759 -0.08175 D79 -2.10275 0.00000 0.00000 -0.14839 -0.14812 -2.25087 D80 2.14991 -0.00001 0.00000 -0.14800 -0.14820 2.00171 D81 2.22113 -0.00013 0.00000 -0.14463 -0.14514 2.07599 D82 0.06254 -0.00010 0.00000 -0.15565 -0.15567 -0.09313 D83 -1.96798 -0.00011 0.00000 -0.15527 -0.15575 -2.12373 D84 -2.03151 -0.00001 0.00000 -0.14462 -0.14473 -2.17624 D85 2.09308 0.00002 0.00000 -0.15564 -0.15526 1.93782 D86 0.06256 0.00001 0.00000 -0.15526 -0.15534 -0.09278 Item Value Threshold Converged? Maximum Force 0.001890 0.000450 NO RMS Force 0.000270 0.000300 YES Maximum Displacement 0.302191 0.001800 NO RMS Displacement 0.077540 0.001200 NO Predicted change in Energy=-7.739505D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.067651 -0.085784 -0.402735 2 6 0 -0.268186 0.701358 0.893746 3 1 0 0.091432 1.369897 1.678878 4 6 0 -0.207066 -0.703645 0.899754 5 1 0 0.217350 -1.323412 1.693391 6 6 0 -1.352269 -1.193137 0.091248 7 6 0 -1.437490 1.085238 0.064716 8 8 0 -1.785268 -2.296113 -0.202014 9 8 0 -1.943333 2.144301 -0.272320 10 6 0 1.369236 1.409397 -0.350469 11 6 0 0.959374 0.766854 -1.520942 12 6 0 0.958918 -0.631348 -1.540581 13 6 0 1.386374 -1.302091 -0.394610 14 1 0 1.210431 2.493038 -0.229628 15 1 0 0.479874 1.335465 -2.333377 16 1 0 0.483535 -1.179288 -2.368971 17 1 0 1.249276 -2.392973 -0.313894 18 6 0 2.418002 0.809255 0.504609 19 1 0 2.276987 1.139859 1.567307 20 1 0 3.407233 1.228472 0.170874 21 6 0 2.469952 -0.707750 0.434018 22 1 0 2.452973 -1.140390 1.468283 23 1 0 3.449629 -1.017847 -0.026183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.353409 0.000000 3 H 3.333731 1.092109 0.000000 4 C 2.353723 1.406344 2.235108 0.000000 5 H 3.338668 2.230442 2.696290 1.092749 0.000000 6 C 1.407843 2.325586 3.342751 1.484849 2.246673 7 C 1.409577 1.483889 2.241462 2.326227 3.345545 8 O 2.237316 3.533703 4.527624 2.498113 2.923899 9 O 2.237352 2.499583 2.923551 3.535418 4.534050 10 C 3.748399 2.174980 2.398456 2.917658 3.601728 11 C 3.337703 2.709596 3.369842 3.063123 3.905349 12 C 3.279094 3.034442 3.888756 2.705546 3.389314 13 C 3.661934 2.900213 3.621567 2.138356 2.393078 14 H 4.174459 2.580386 2.481128 3.674722 4.387425 15 H 3.498173 3.372834 4.031162 3.883684 4.832537 16 H 3.401527 3.840213 4.799705 3.374571 4.073624 17 H 4.041413 3.651845 4.412588 2.539233 2.497604 18 C 4.663202 2.716371 2.665737 3.055485 3.286996 19 H 4.925358 2.669058 2.200458 3.164594 3.213364 20 H 5.659564 3.782737 3.645355 4.162631 4.359533 21 C 4.655840 3.113573 3.394651 2.717233 2.653163 22 H 5.004893 3.335691 3.452936 2.754955 2.254369 23 H 5.608112 4.198105 4.459377 3.785169 3.673953 6 7 8 9 10 6 C 0.000000 7 C 2.280122 0.000000 8 O 1.220674 3.409637 0.000000 9 O 3.408817 1.221101 4.443783 0.000000 10 C 3.791423 2.855725 4.868648 3.394011 0.000000 11 C 3.432844 2.891476 4.319074 3.447046 1.396730 12 C 2.884452 3.356548 3.477609 4.211386 2.397783 13 C 2.783540 3.726194 3.329337 4.793696 2.711901 14 H 4.500920 3.013307 5.648977 3.173274 1.101862 15 H 3.953403 3.080544 4.781416 3.282393 2.174479 16 H 3.069699 3.839432 3.330236 4.618644 3.400015 17 H 2.893404 4.411350 3.038150 5.548093 3.804437 18 C 4.288984 3.890307 5.273528 4.626793 1.480283 19 H 4.559948 4.007256 5.606988 4.712137 2.138814 20 H 5.340730 4.848002 6.286797 5.446442 2.111389 21 C 3.868135 4.315008 4.586320 5.301906 2.511833 22 H 4.047082 4.696714 4.699816 5.757292 3.314175 23 H 4.806532 5.321199 5.391570 6.256501 3.213208 11 12 13 14 15 11 C 0.000000 12 C 1.398340 0.000000 13 C 2.394052 1.394942 0.000000 14 H 2.170307 3.397593 3.802785 0.000000 15 H 1.101495 2.174020 3.396655 2.509870 0.000000 16 H 2.175556 1.101116 2.174465 4.311744 2.515008 17 H 3.394925 2.166193 1.102422 4.886892 4.309472 18 C 2.496447 2.896042 2.516075 2.198285 3.476694 19 H 3.378242 3.812276 3.256598 2.489500 4.299211 20 H 3.011203 3.518843 3.287460 2.566217 3.853849 21 C 2.877181 2.487589 1.487954 3.503122 3.974119 22 H 3.847582 3.397732 2.152708 4.198644 4.947282 23 H 3.408934 2.940480 2.115078 4.169138 4.436290 16 17 18 19 20 16 H 0.000000 17 H 2.506538 0.000000 18 C 3.994236 3.505728 0.000000 19 H 4.908074 4.132313 1.121834 0.000000 20 H 4.560277 4.243424 1.125034 1.798703 0.000000 21 C 3.467700 2.211199 1.519535 2.176061 2.167187 22 H 4.313318 2.488776 2.175088 2.289174 2.864506 23 H 3.783177 2.610614 2.164324 2.927456 2.255345 21 22 23 21 C 0.000000 22 H 1.121236 0.000000 23 H 1.125927 1.800491 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 2.148625 0.006411 0.217765 2 6 0 0.279173 0.699871 -1.032353 3 1 0 -0.131794 1.341595 -1.814656 4 6 0 0.276475 -0.706397 -1.017940 5 1 0 -0.145801 -1.354544 -1.789749 6 6 0 1.465235 -1.136519 -0.239082 7 6 0 1.456249 1.143577 -0.245242 8 8 0 1.952556 -2.216351 0.055074 9 8 0 1.927598 2.227356 0.061904 10 6 0 -1.347551 1.357714 0.252775 11 6 0 -0.875719 0.749604 1.418293 12 6 0 -0.816423 -0.646960 1.456332 13 6 0 -1.250374 -1.351253 0.333157 14 1 0 -1.237786 2.445121 0.112780 15 1 0 -0.395728 1.349186 2.207850 16 1 0 -0.293548 -1.162802 2.276676 17 1 0 -1.070485 -2.436608 0.262596 18 6 0 -2.396037 0.702546 -0.561270 19 1 0 -2.301442 1.023285 -1.632106 20 1 0 -3.391216 1.085404 -0.202467 21 6 0 -2.382573 -0.814132 -0.469111 22 1 0 -2.379187 -1.260611 -1.497612 23 1 0 -3.333968 -1.157670 0.025400 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2573449 0.8638191 0.6541696 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.1480298758 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\endo\JOH_endo_OST2_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999745 0.021396 0.000147 -0.007237 Ang= 2.59 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.511371493903E-01 A.U. after 15 cycles NFock= 14 Conv=0.42D-08 -V/T= 0.9989 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 -0.002194193 0.000314107 -0.002004416 2 6 0.003793586 0.004498327 0.001337072 3 1 0.000325922 0.000065351 0.000857409 4 6 0.003468181 -0.002722853 0.001596621 5 1 0.000134708 -0.000297681 0.000696656 6 6 -0.002857932 -0.001355165 -0.000503078 7 6 -0.002629738 0.001465522 -0.001854041 8 8 -0.000354503 0.000139127 -0.000757463 9 8 -0.000108281 -0.001258219 0.000148882 10 6 -0.007118192 0.000305765 -0.006787006 11 6 -0.001422834 -0.000290764 0.002769808 12 6 -0.000189537 0.002638652 -0.000594680 13 6 -0.000938760 -0.001254730 -0.001318152 14 1 -0.000888911 0.000458457 -0.000598950 15 1 0.001001918 -0.000363944 0.000148849 16 1 0.000401450 0.000492030 0.000174758 17 1 -0.000142277 -0.000187262 0.000148097 18 6 0.004745870 -0.000448829 0.003632334 19 1 0.000586092 0.000102415 0.001289427 20 1 0.001362233 0.000092983 -0.000066872 21 6 0.002641408 -0.001587640 0.001000939 22 1 -0.000270716 -0.000327650 0.000601119 23 1 0.000654508 -0.000478000 0.000082688 ------------------------------------------------------------------- Cartesian Forces: Max 0.007118192 RMS 0.001965489 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008650024 RMS 0.001117942 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 32 33 36 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 --- -0.10697 -0.00323 0.00143 0.00580 0.01242 Eigenvalues --- 0.01381 0.01523 0.01544 0.01782 0.02322 Eigenvalues --- 0.02437 0.02461 0.03302 0.03422 0.03877 Eigenvalues --- 0.04283 0.04465 0.04824 0.05010 0.05775 Eigenvalues --- 0.06848 0.07291 0.07303 0.07559 0.08507 Eigenvalues --- 0.08679 0.08967 0.09383 0.10029 0.10699 Eigenvalues --- 0.10938 0.12748 0.13488 0.14918 0.15692 Eigenvalues --- 0.15838 0.20429 0.22460 0.24989 0.26388 Eigenvalues --- 0.27446 0.29193 0.29566 0.33804 0.35186 Eigenvalues --- 0.35514 0.35640 0.35781 0.35790 0.35912 Eigenvalues --- 0.36004 0.36692 0.36970 0.37029 0.38657 Eigenvalues --- 0.41467 0.46925 0.51035 0.55305 0.58047 Eigenvalues --- 0.75229 1.10366 1.212031000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R6 R9 R4 D49 R12 1 0.58390 0.52782 -0.17215 -0.15776 -0.14189 D68 D8 D6 R17 D31 1 0.13790 -0.13702 0.13390 -0.11920 0.11751 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06995 -0.01102 -0.00189 -0.10697 2 R2 0.07073 -0.00204 0.00078 -0.00323 3 R3 -0.00090 -0.00692 0.00064 0.00143 4 R4 0.00344 -0.17215 -0.00037 0.00580 5 R5 0.00186 -0.02770 0.00019 0.01242 6 R6 -0.48975 0.58390 -0.00034 0.01381 7 R7 -0.00096 -0.00529 0.00009 0.01523 8 R8 -0.00002 -0.02367 -0.00003 0.01544 9 R9 -0.42691 0.52782 0.00041 0.01782 10 R10 -0.00274 -0.01361 0.00040 0.02322 11 R11 -0.00277 -0.01335 0.00011 0.02437 12 R12 0.00581 -0.14189 -0.00005 0.02461 13 R13 -0.00193 -0.00087 0.00024 0.03302 14 R14 0.00767 -0.04881 -0.00002 0.03422 15 R15 -0.10379 0.08883 -0.00015 0.03877 16 R16 -0.00267 0.00472 0.00034 0.04283 17 R17 0.01089 -0.11920 0.00034 0.04465 18 R18 -0.00263 0.00707 -0.00002 0.04824 19 R19 -0.00198 0.00024 -0.00024 0.05010 20 R20 0.00857 -0.03538 -0.00044 0.05775 21 R21 -0.00330 0.00084 -0.00012 0.06848 22 R22 -0.00380 0.00382 -0.00031 0.07291 23 R23 -0.09717 -0.01317 0.00017 0.07303 24 R24 -0.00325 0.00152 0.00026 0.07559 25 R25 -0.00388 0.00464 -0.00093 0.08507 26 A1 0.06466 -0.03622 0.00032 0.08679 27 A2 0.06379 0.03093 0.00043 0.08967 28 A3 -0.15437 0.01184 -0.00051 0.09383 29 A4 0.03500 -0.07511 0.00006 0.10029 30 A5 0.03782 0.02219 0.00042 0.10699 31 A6 0.01041 -0.00589 0.00014 0.10938 32 A7 0.04763 -0.04951 0.00005 0.12748 33 A8 0.06639 0.03375 -0.00072 0.13488 34 A9 0.04088 0.02254 0.00060 0.14918 35 A10 0.06627 -0.03177 -0.00009 0.15692 36 A11 -0.16228 0.00781 0.00062 0.15838 37 A12 0.00025 -0.06028 0.00063 0.20429 38 A13 0.02621 -0.03446 -0.00045 0.22460 39 A14 -0.07344 -0.00392 -0.00003 0.24989 40 A15 0.07046 -0.00337 0.00258 0.26388 41 A16 0.00477 0.00752 0.00081 0.27446 42 A17 -0.07120 -0.00451 0.00519 0.29193 43 A18 0.06904 -0.00950 0.00455 0.29566 44 A19 0.00290 0.01411 0.00429 0.33804 45 A20 0.01209 -0.03928 -0.00183 0.35186 46 A21 0.01976 -0.02360 -0.00120 0.35514 47 A22 0.01111 -0.05479 -0.00039 0.35640 48 A23 0.02155 0.01502 -0.00096 0.35781 49 A24 -0.06767 0.03344 -0.00059 0.35790 50 A25 0.02939 -0.00442 -0.00139 0.35912 51 A26 0.02279 0.01575 -0.00102 0.36004 52 A27 -0.00397 0.00478 -0.00073 0.36692 53 A28 -0.01881 -0.02863 -0.00118 0.36970 54 A29 0.02775 0.00726 -0.00049 0.37029 55 A30 -0.02094 -0.02355 -0.00340 0.38657 56 A31 -0.00713 0.01146 0.00800 0.41467 57 A32 -0.01613 -0.02293 -0.00180 0.46925 58 A33 0.07481 -0.05302 -0.00365 0.51035 59 A34 -0.01518 -0.03950 0.00216 0.55305 60 A35 0.02250 0.01840 -0.00050 0.58047 61 A36 -0.07324 0.02904 0.00280 0.75229 62 A37 0.03247 0.00046 -0.00091 1.10366 63 A38 0.00045 0.01064 -0.00025 1.21203 64 A39 -0.00210 -0.01642 0.000001000.00000 65 A40 0.02081 0.01262 0.000001000.00000 66 A41 0.00144 0.00043 0.000001000.00000 67 A42 -0.01837 0.00317 0.000001000.00000 68 A43 -0.00302 -0.01188 0.000001000.00000 69 A44 0.02294 0.01332 0.000001000.00000 70 A45 -0.00388 0.00672 0.000001000.00000 71 A46 0.00091 -0.00717 0.000001000.00000 72 A47 -0.01730 0.00413 0.000001000.00000 73 A48 -0.00498 -0.01624 0.000001000.00000 74 A49 0.00154 -0.00252 0.000001000.00000 75 D1 -0.23533 0.02922 0.000001000.00000 76 D2 -0.13296 0.04229 0.000001000.00000 77 D3 0.23575 -0.03192 0.000001000.00000 78 D4 0.13512 -0.04470 0.000001000.00000 79 D5 0.00383 0.00212 0.000001000.00000 80 D6 -0.15798 0.13390 0.000001000.00000 81 D7 -0.08399 0.09154 0.000001000.00000 82 D8 0.16133 -0.13702 0.000001000.00000 83 D9 -0.00048 -0.00524 0.000001000.00000 84 D10 0.07351 -0.04760 0.000001000.00000 85 D11 0.08723 -0.08803 0.000001000.00000 86 D12 -0.07458 0.04375 0.000001000.00000 87 D13 -0.00059 0.00139 0.000001000.00000 88 D14 -0.06785 -0.11175 0.000001000.00000 89 D15 0.05953 -0.09574 0.000001000.00000 90 D16 -0.14500 0.02309 0.000001000.00000 91 D17 -0.01762 0.03910 0.000001000.00000 92 D18 -0.10144 0.00367 0.000001000.00000 93 D19 0.02595 0.01967 0.000001000.00000 94 D20 0.04283 0.01665 0.000001000.00000 95 D21 0.07250 0.01733 0.000001000.00000 96 D22 0.10795 -0.00214 0.000001000.00000 97 D23 -0.03974 0.01208 0.000001000.00000 98 D24 -0.01007 0.01276 0.000001000.00000 99 D25 0.02538 -0.00671 0.000001000.00000 100 D26 -0.10429 0.00999 0.000001000.00000 101 D27 -0.07462 0.01068 0.000001000.00000 102 D28 -0.03917 -0.00879 0.000001000.00000 103 D29 0.14436 -0.01430 0.000001000.00000 104 D30 0.01510 -0.03057 0.000001000.00000 105 D31 0.06703 0.11751 0.000001000.00000 106 D32 -0.06223 0.10124 0.000001000.00000 107 D33 0.05019 0.02721 0.000001000.00000 108 D34 -0.07908 0.01094 0.000001000.00000 109 D35 0.04220 -0.00449 0.000001000.00000 110 D36 0.00436 -0.00478 0.000001000.00000 111 D37 -0.03929 0.01258 0.000001000.00000 112 D38 -0.04561 -0.00876 0.000001000.00000 113 D39 -0.08345 -0.00905 0.000001000.00000 114 D40 -0.12710 0.00831 0.000001000.00000 115 D41 0.11694 -0.00329 0.000001000.00000 116 D42 0.07910 -0.00359 0.000001000.00000 117 D43 0.03545 0.01377 0.000001000.00000 118 D44 0.02863 -0.02513 0.000001000.00000 119 D45 0.02663 -0.07605 0.000001000.00000 120 D46 -0.00777 0.02352 0.000001000.00000 121 D47 -0.00977 -0.02741 0.000001000.00000 122 D48 0.03568 -0.10684 0.000001000.00000 123 D49 0.03368 -0.15776 0.000001000.00000 124 D50 -0.01592 0.00340 0.000001000.00000 125 D51 -0.01671 0.00636 0.000001000.00000 126 D52 -0.02455 0.02490 0.000001000.00000 127 D53 -0.02518 0.07690 0.000001000.00000 128 D54 -0.02597 0.07986 0.000001000.00000 129 D55 -0.03381 0.09840 0.000001000.00000 130 D56 0.01705 -0.05193 0.000001000.00000 131 D57 0.01626 -0.04897 0.000001000.00000 132 D58 0.00842 -0.03043 0.000001000.00000 133 D59 0.00307 0.00322 0.000001000.00000 134 D60 0.00040 -0.02732 0.000001000.00000 135 D61 0.00340 0.05028 0.000001000.00000 136 D62 0.00072 0.01974 0.000001000.00000 137 D63 -0.07915 0.05087 0.000001000.00000 138 D64 0.00592 -0.02121 0.000001000.00000 139 D65 -0.03397 0.10373 0.000001000.00000 140 D66 -0.07507 0.08504 0.000001000.00000 141 D67 0.01000 0.01296 0.000001000.00000 142 D68 -0.02989 0.13790 0.000001000.00000 143 D69 0.07093 -0.05823 0.000001000.00000 144 D70 0.06213 -0.03764 0.000001000.00000 145 D71 0.06245 -0.04115 0.000001000.00000 146 D72 0.02739 -0.10212 0.000001000.00000 147 D73 0.01859 -0.08153 0.000001000.00000 148 D74 0.01890 -0.08504 0.000001000.00000 149 D75 -0.01241 0.02266 0.000001000.00000 150 D76 -0.02121 0.04324 0.000001000.00000 151 D77 -0.02090 0.03973 0.000001000.00000 152 D78 0.00055 0.00104 0.000001000.00000 153 D79 0.00216 -0.02083 0.000001000.00000 154 D80 0.01290 -0.01078 0.000001000.00000 155 D81 0.00219 0.02667 0.000001000.00000 156 D82 0.00381 0.00479 0.000001000.00000 157 D83 0.01454 0.01485 0.000001000.00000 158 D84 -0.00826 0.02210 0.000001000.00000 159 D85 -0.00665 0.00022 0.000001000.00000 160 D86 0.00408 0.01028 0.000001000.00000 RFO step: Lambda0=3.325794081D-05 Lambda=-3.44696649D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05829521 RMS(Int)= 0.00821273 Iteration 2 RMS(Cart)= 0.00680039 RMS(Int)= 0.00061865 Iteration 3 RMS(Cart)= 0.00013424 RMS(Int)= 0.00060280 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00060280 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66044 0.00137 0.00000 0.00458 0.00454 2.66498 R2 2.66371 0.00090 0.00000 -0.00132 -0.00111 2.66260 R3 2.06379 0.00076 0.00000 0.00638 0.00638 2.07017 R4 2.65761 0.00373 0.00000 -0.01088 -0.01107 2.64653 R5 2.80414 0.00443 0.00000 0.04320 0.04332 2.84747 R6 4.11012 -0.00080 0.00000 -0.03071 -0.03058 4.07954 R7 2.06500 0.00073 0.00000 0.00332 0.00332 2.06832 R8 2.80596 0.00491 0.00000 0.03621 0.03602 2.84198 R9 4.04091 0.00053 0.00000 0.06726 0.06707 4.10798 R10 2.30674 0.00018 0.00000 -0.00072 -0.00072 2.30602 R11 2.30755 -0.00109 0.00000 -0.00296 -0.00296 2.30459 R12 2.63944 -0.00285 0.00000 -0.01984 -0.01989 2.61955 R13 2.08222 0.00051 0.00000 0.00392 0.00392 2.08613 R14 2.79733 0.00865 0.00000 0.06558 0.06571 2.86304 R15 2.64248 -0.00157 0.00000 -0.01200 -0.01233 2.63015 R16 2.08152 -0.00073 0.00000 -0.00245 -0.00245 2.07907 R17 2.63606 0.00115 0.00000 -0.00767 -0.00793 2.62813 R18 2.08081 -0.00055 0.00000 -0.00364 -0.00364 2.07717 R19 2.08328 0.00021 0.00000 -0.00203 -0.00203 2.08125 R20 2.81183 0.00304 0.00000 -0.00231 -0.00211 2.80972 R21 2.11996 0.00118 0.00000 0.00592 0.00592 2.12588 R22 2.12601 0.00125 0.00000 0.00883 0.00883 2.13483 R23 2.87151 0.00231 0.00000 0.01620 0.01662 2.88812 R24 2.11883 0.00069 0.00000 0.00079 0.00079 2.11962 R25 2.12769 0.00067 0.00000 0.00332 0.00332 2.13101 A1 1.88590 -0.00026 0.00000 -0.01687 -0.02019 1.86571 A2 2.20705 0.00028 0.00000 0.00159 0.00153 2.20858 A3 2.09759 0.00041 0.00000 -0.01308 -0.01317 2.08442 A4 1.53487 0.00028 0.00000 0.00654 0.00681 1.54168 A5 1.87034 -0.00083 0.00000 -0.01113 -0.01220 1.85814 A6 1.87020 -0.00011 0.00000 0.00803 0.00712 1.87733 A7 1.76137 0.00017 0.00000 0.03315 0.03421 1.79558 A8 2.19766 0.00067 0.00000 0.01426 0.01454 2.21220 A9 1.86868 -0.00106 0.00000 -0.00262 -0.00339 1.86529 A10 1.88535 -0.00031 0.00000 -0.00997 -0.01082 1.87453 A11 2.10371 0.00029 0.00000 -0.00762 -0.00707 2.09664 A12 1.56227 -0.00020 0.00000 -0.00126 -0.00110 1.56117 A13 1.72427 0.00086 0.00000 0.00259 0.00327 1.72754 A14 1.90040 0.00097 0.00000 0.01398 0.01131 1.91171 A15 2.03328 -0.00131 0.00000 -0.01621 -0.01491 2.01837 A16 2.34938 0.00035 0.00000 0.00240 0.00371 2.35308 A17 1.89931 0.00117 0.00000 0.01699 0.01308 1.91239 A18 2.03063 -0.00131 0.00000 -0.01506 -0.01565 2.01497 A19 2.35322 0.00014 0.00000 -0.00125 -0.00195 2.35127 A20 1.67973 -0.00018 0.00000 -0.00741 -0.00702 1.67270 A21 1.72027 -0.00035 0.00000 -0.01277 -0.01256 1.70771 A22 1.64181 0.00064 0.00000 0.02739 0.02674 1.66855 A23 2.09675 -0.00025 0.00000 0.00008 -0.00030 2.09645 A24 2.10072 -0.00009 0.00000 -0.00685 -0.00691 2.09380 A25 2.02359 0.00031 0.00000 0.00425 0.00467 2.02826 A26 2.06219 0.00090 0.00000 -0.00324 -0.00336 2.05883 A27 2.10407 -0.00034 0.00000 0.00160 0.00096 2.10503 A28 2.10095 -0.00047 0.00000 -0.00767 -0.00831 2.09264 A29 2.05913 0.00095 0.00000 0.01475 0.01476 2.07389 A30 2.10398 -0.00083 0.00000 -0.01077 -0.01102 2.09296 A31 2.10722 -0.00013 0.00000 0.00037 0.00019 2.10741 A32 1.70556 -0.00115 0.00000 0.00170 0.00182 1.70738 A33 1.71120 -0.00007 0.00000 0.01869 0.01904 1.73025 A34 1.66472 0.00126 0.00000 -0.02842 -0.02892 1.63580 A35 2.09191 0.00042 0.00000 -0.00577 -0.00612 2.08579 A36 2.08127 0.00017 0.00000 0.01529 0.01532 2.09659 A37 2.03202 -0.00059 0.00000 -0.00629 -0.00591 2.02611 A38 1.91629 0.00073 0.00000 0.00616 0.00639 1.92268 A39 1.87606 0.00082 0.00000 0.01231 0.01238 1.88844 A40 1.98464 -0.00126 0.00000 -0.00636 -0.00697 1.97767 A41 1.85638 -0.00037 0.00000 0.00027 0.00009 1.85648 A42 1.92039 0.00019 0.00000 -0.00725 -0.00719 1.91320 A43 1.90516 -0.00006 0.00000 -0.00434 -0.00400 1.90115 A44 1.98203 -0.00071 0.00000 -0.00698 -0.00755 1.97448 A45 1.92681 0.00013 0.00000 -0.00263 -0.00255 1.92426 A46 1.87131 0.00017 0.00000 0.00401 0.00427 1.87558 A47 1.91968 0.00039 0.00000 0.00084 0.00096 1.92064 A48 1.90042 0.00022 0.00000 0.01068 0.01086 1.91129 A49 1.85869 -0.00018 0.00000 -0.00553 -0.00562 1.85307 D1 -0.00946 -0.00010 0.00000 0.13233 0.13200 0.12254 D2 3.11743 0.00019 0.00000 0.14175 0.14137 -3.02438 D3 -0.00008 0.00009 0.00000 -0.14740 -0.14719 -0.14727 D4 -3.13557 0.00009 0.00000 -0.24132 -0.24042 2.90720 D5 -0.00737 0.00000 0.00000 -0.08109 -0.08113 -0.08850 D6 2.63633 -0.00021 0.00000 -0.07613 -0.07580 2.56052 D7 -1.80469 0.00018 0.00000 -0.07839 -0.07792 -1.88261 D8 -2.65901 0.00021 0.00000 -0.02914 -0.02917 -2.68818 D9 -0.01531 0.00000 0.00000 -0.02417 -0.02384 -0.03915 D10 1.82685 0.00040 0.00000 -0.02644 -0.02596 1.80090 D11 1.74573 0.00041 0.00000 -0.06524 -0.06559 1.68014 D12 -1.89375 0.00020 0.00000 -0.06028 -0.06027 -1.95402 D13 -0.05159 0.00060 0.00000 -0.06254 -0.06238 -0.11397 D14 -2.67834 0.00017 0.00000 0.14962 0.14993 -2.52841 D15 0.45553 0.00016 0.00000 0.26825 0.26845 0.72398 D16 0.01002 -0.00004 0.00000 0.10646 0.10731 0.11734 D17 -3.13928 -0.00005 0.00000 0.22509 0.22583 -2.91345 D18 1.96411 -0.00036 0.00000 0.12519 0.12503 2.08914 D19 -1.18520 -0.00037 0.00000 0.24382 0.24355 -0.94165 D20 -3.00816 -0.00012 0.00000 0.06435 0.06448 -2.94368 D21 -0.88206 -0.00050 0.00000 0.05978 0.05984 -0.82222 D22 1.16025 -0.00010 0.00000 0.06775 0.06800 1.22825 D23 1.04671 -0.00050 0.00000 0.05874 0.05889 1.10560 D24 -3.11038 -0.00088 0.00000 0.05417 0.05425 -3.05614 D25 -1.06807 -0.00049 0.00000 0.06214 0.06240 -1.00566 D26 -0.90748 0.00037 0.00000 0.05468 0.05540 -0.85208 D27 1.21861 -0.00001 0.00000 0.05011 0.05076 1.26937 D28 -3.02225 0.00039 0.00000 0.05808 0.05892 -2.96334 D29 0.01578 0.00007 0.00000 -0.06537 -0.06575 -0.04997 D30 -3.10733 -0.00027 0.00000 -0.07702 -0.07747 3.09838 D31 2.69168 0.00004 0.00000 -0.05333 -0.05353 2.63815 D32 -0.43144 -0.00031 0.00000 -0.06498 -0.06525 -0.49669 D33 -1.93940 0.00038 0.00000 -0.05480 -0.05431 -1.99371 D34 1.22067 0.00003 0.00000 -0.06645 -0.06602 1.15465 D35 -0.96214 0.00076 0.00000 0.06957 0.06949 -0.89266 D36 -3.08749 0.00064 0.00000 0.07053 0.07056 -3.01693 D37 1.14153 0.00099 0.00000 0.07954 0.07953 1.22105 D38 3.08897 0.00020 0.00000 0.05711 0.05687 -3.13735 D39 0.96363 0.00007 0.00000 0.05807 0.05793 1.02156 D40 -1.09054 0.00042 0.00000 0.06708 0.06690 -1.02364 D41 0.97975 -0.00013 0.00000 0.06486 0.06397 1.04372 D42 -1.14559 -0.00025 0.00000 0.06581 0.06503 -1.08056 D43 3.08342 0.00010 0.00000 0.07483 0.07401 -3.12576 D44 -1.13621 -0.00061 0.00000 -0.02414 -0.02350 -1.15971 D45 1.81502 -0.00016 0.00000 -0.07985 -0.07948 1.73554 D46 -2.94597 -0.00001 0.00000 -0.00441 -0.00423 -2.95020 D47 0.00526 0.00043 0.00000 -0.06012 -0.06020 -0.05495 D48 0.58191 0.00001 0.00000 0.00220 0.00225 0.58416 D49 -2.75005 0.00045 0.00000 -0.05351 -0.05373 -2.80377 D50 -0.92529 0.00026 0.00000 -0.01995 -0.02002 -0.94531 D51 -2.93764 -0.00013 0.00000 -0.03020 -0.03043 -2.96806 D52 1.23468 0.00016 0.00000 -0.02934 -0.02961 1.20508 D53 -2.66487 0.00011 0.00000 -0.02669 -0.02667 -2.69154 D54 1.60597 -0.00029 0.00000 -0.03694 -0.03708 1.56889 D55 -0.50490 0.00001 0.00000 -0.03609 -0.03626 -0.54116 D56 0.84751 0.00025 0.00000 -0.01959 -0.01951 0.82800 D57 -1.16484 -0.00015 0.00000 -0.02984 -0.02991 -1.19475 D58 3.00748 0.00015 0.00000 -0.02898 -0.02909 2.97839 D59 -0.01543 0.00011 0.00000 0.00752 0.00773 -0.00770 D60 2.95581 0.00004 0.00000 0.03621 0.03601 2.99182 D61 -2.96702 -0.00035 0.00000 0.06208 0.06225 -2.90477 D62 0.00422 -0.00042 0.00000 0.09077 0.09053 0.09476 D63 1.15793 0.00008 0.00000 -0.02703 -0.02775 1.13018 D64 2.97178 -0.00061 0.00000 -0.00541 -0.00578 2.96600 D65 -0.59832 -0.00076 0.00000 0.00154 0.00152 -0.59681 D66 -1.81299 0.00022 0.00000 -0.05465 -0.05515 -1.86813 D67 0.00087 -0.00047 0.00000 -0.03303 -0.03318 -0.03231 D68 2.71395 -0.00062 0.00000 -0.02608 -0.02588 2.68807 D69 -1.15276 0.00015 0.00000 -0.03204 -0.03165 -1.18441 D70 1.01250 0.00024 0.00000 -0.03817 -0.03790 0.97460 D71 3.03042 0.00019 0.00000 -0.04387 -0.04352 2.98691 D72 0.62697 -0.00041 0.00000 -0.04361 -0.04379 0.58318 D73 2.79223 -0.00032 0.00000 -0.04974 -0.05004 2.74219 D74 -1.47303 -0.00037 0.00000 -0.05544 -0.05566 -1.52869 D75 -2.92877 -0.00032 0.00000 -0.03701 -0.03702 -2.96579 D76 -0.76352 -0.00023 0.00000 -0.04314 -0.04326 -0.80678 D77 1.25441 -0.00028 0.00000 -0.04884 -0.04888 1.20553 D78 -0.08175 0.00014 0.00000 0.05298 0.05282 -0.02893 D79 -2.25087 0.00019 0.00000 0.06095 0.06095 -2.18992 D80 2.00171 0.00006 0.00000 0.06099 0.06090 2.06261 D81 2.07599 0.00034 0.00000 0.05085 0.05067 2.12666 D82 -0.09313 0.00038 0.00000 0.05882 0.05880 -0.03433 D83 -2.12373 0.00025 0.00000 0.05886 0.05875 -2.06498 D84 -2.17624 -0.00003 0.00000 0.04455 0.04446 -2.13178 D85 1.93782 0.00001 0.00000 0.05251 0.05258 1.99041 D86 -0.09278 -0.00012 0.00000 0.05255 0.05253 -0.04024 Item Value Threshold Converged? Maximum Force 0.008650 0.000450 NO RMS Force 0.001118 0.000300 NO Maximum Displacement 0.439204 0.001800 NO RMS Displacement 0.061791 0.001200 NO Predicted change in Energy=-1.856400D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.175472 -0.134768 -0.280533 2 6 0 -0.275078 0.720302 0.875112 3 1 0 0.040288 1.419723 1.657059 4 6 0 -0.194813 -0.677014 0.924350 5 1 0 0.263706 -1.279167 1.714995 6 6 0 -1.374274 -1.209281 0.157990 7 6 0 -1.477231 1.049418 0.028352 8 8 0 -1.771042 -2.322433 -0.146280 9 8 0 -1.900232 2.061423 -0.504737 10 6 0 1.370676 1.425230 -0.331115 11 6 0 0.958803 0.811763 -1.503968 12 6 0 0.966597 -0.579256 -1.550451 13 6 0 1.392660 -1.285212 -0.430512 14 1 0 1.210584 2.507877 -0.186490 15 1 0 0.424488 1.383356 -2.277419 16 1 0 0.516251 -1.101724 -2.406276 17 1 0 1.248703 -2.376358 -0.389939 18 6 0 2.456046 0.790491 0.514152 19 1 0 2.348288 1.109973 1.587404 20 1 0 3.453938 1.186646 0.162716 21 6 0 2.471741 -0.735555 0.432131 22 1 0 2.408445 -1.176557 1.461510 23 1 0 3.456244 -1.079521 0.003050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.382888 0.000000 3 H 3.328708 1.095484 0.000000 4 C 2.380920 1.400485 2.233482 0.000000 5 H 3.352815 2.234629 2.708741 1.094508 0.000000 6 C 1.410248 2.333621 3.340637 1.503909 2.261001 7 C 1.408987 1.506815 2.256696 2.329801 3.361240 8 O 2.228782 3.541100 4.531741 2.517568 2.948380 9 O 2.224698 2.518673 2.975022 3.528425 4.557344 10 C 3.874443 2.158799 2.392237 2.906265 3.567311 11 C 3.495195 2.681576 3.347443 3.073112 3.900881 12 C 3.418019 3.018934 3.891283 2.735521 3.412780 13 C 3.752010 2.916863 3.674716 2.173851 2.424411 14 H 4.296253 2.555311 2.439743 3.654126 4.342110 15 H 3.612761 3.296587 3.953359 3.857458 4.801484 16 H 3.563588 3.835817 4.805718 3.432064 4.132812 17 H 4.094101 3.675808 4.478917 2.588216 2.569979 18 C 4.789424 2.755768 2.745552 3.057596 3.245283 19 H 5.050047 2.746134 2.329734 3.178102 3.173287 20 H 5.799384 3.824989 3.733683 4.167337 4.320576 21 C 4.739770 3.140186 3.472411 2.712235 2.610876 22 H 5.013216 3.338148 3.519528 2.704633 2.162103 23 H 5.717447 4.233511 4.544306 3.786955 3.628072 6 7 8 9 10 6 C 0.000000 7 C 2.264757 0.000000 8 O 1.220292 3.389130 0.000000 9 O 3.378364 1.219536 4.400384 0.000000 10 C 3.835964 2.894999 4.893826 3.336723 0.000000 11 C 3.505706 2.887688 4.372477 3.276308 1.386205 12 C 2.965701 3.334290 3.536246 4.035519 2.380761 13 C 2.829845 3.727911 3.341500 4.695595 2.712353 14 H 4.540641 3.065552 5.676584 3.158762 1.103934 15 H 3.986042 3.007428 4.805724 3.001083 2.164515 16 H 3.187651 3.811665 3.439393 4.411433 3.379620 17 H 2.922722 4.397910 3.030039 5.442689 3.803999 18 C 4.335585 3.971613 5.291006 4.650867 1.515057 19 H 4.612986 4.131453 5.635242 4.830345 2.176196 20 H 5.390002 4.934907 6.301550 5.466064 2.154245 21 C 3.884766 4.352418 4.566612 5.273989 2.542417 22 H 4.001150 4.701849 4.622351 5.737189 3.325623 23 H 4.834744 5.373285 5.375095 6.230186 3.276437 11 12 13 14 15 11 C 0.000000 12 C 1.391817 0.000000 13 C 2.395380 1.390744 0.000000 14 H 2.162394 3.383831 3.805289 0.000000 15 H 1.100199 2.161992 3.386692 2.500896 0.000000 16 H 2.161352 1.099191 2.169194 4.294039 2.490110 17 H 3.389575 2.157765 1.101348 4.888619 4.286882 18 C 2.512966 2.890891 2.516292 2.234164 3.503082 19 H 3.402379 3.822133 3.274466 2.528874 4.325807 20 H 3.023916 3.498602 3.272747 2.626829 3.894935 21 C 2.903731 2.494097 1.486840 3.534553 4.002835 22 H 3.853432 3.392286 2.150203 4.210205 4.946598 23 H 3.476387 2.976907 2.118647 4.236548 4.523035 16 17 18 19 20 16 H 0.000000 17 H 2.495354 0.000000 18 C 3.983991 3.507705 0.000000 19 H 4.919090 4.156138 1.124967 0.000000 20 H 4.523976 4.226522 1.129705 1.805014 0.000000 21 C 3.466205 2.205415 1.528330 2.180797 2.175351 22 H 4.306479 2.492466 2.183812 2.290784 2.892170 23 H 3.801171 2.590263 2.181414 2.920896 2.271786 21 22 23 21 C 0.000000 22 H 1.121655 0.000000 23 H 1.127683 1.798445 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 2.250636 0.028478 0.085359 2 6 0 0.261973 0.667085 -1.061617 3 1 0 -0.123745 1.281073 -1.882791 4 6 0 0.272882 -0.732020 -1.000418 5 1 0 -0.169695 -1.422679 -1.725030 6 6 0 1.508794 -1.126052 -0.239496 7 6 0 1.466039 1.137792 -0.287569 8 8 0 1.987883 -2.184216 0.134504 9 8 0 1.837856 2.213582 0.150263 10 6 0 -1.387613 1.359145 0.146824 11 6 0 -0.898897 0.867690 1.347321 12 6 0 -0.813084 -0.512981 1.500737 13 6 0 -1.226900 -1.330870 0.454800 14 1 0 -1.304246 2.434955 -0.086317 15 1 0 -0.379254 1.531404 2.054352 16 1 0 -0.302117 -0.936516 2.376951 17 1 0 -1.012373 -2.410453 0.492850 18 6 0 -2.454928 0.591928 -0.606578 19 1 0 -2.402780 0.831797 -1.704437 20 1 0 -3.465167 0.950416 -0.250016 21 6 0 -2.366922 -0.920769 -0.407094 22 1 0 -2.307363 -1.436823 -1.401202 23 1 0 -3.312329 -1.291601 0.083169 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2669801 0.8489974 0.6487018 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.0538763267 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\endo\JOH_endo_OST2_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999699 0.022631 -0.000872 -0.009448 Ang= 2.81 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.479135400527E-01 A.U. after 15 cycles NFock= 14 Conv=0.83D-08 -V/T= 0.9990 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 0.010385259 -0.000275932 0.001867300 2 6 -0.010752948 0.007332474 -0.001860621 3 1 0.001219860 -0.000916759 -0.001992332 4 6 -0.009977571 -0.008901893 -0.006407863 5 1 -0.000762340 0.000566137 -0.001619062 6 6 0.003232495 0.000069619 0.005469096 7 6 0.008585540 -0.000956076 -0.001868982 8 8 0.001082537 -0.000757827 0.001552460 9 8 -0.002444762 0.004021857 0.004575466 10 6 0.015243227 -0.001356744 0.014713410 11 6 -0.005619838 0.002837090 0.000564100 12 6 0.001697688 -0.007649134 -0.003241119 13 6 0.000884676 -0.002047344 -0.001322871 14 1 0.001142205 -0.001716551 0.000440726 15 1 0.002092449 0.001337834 -0.002188917 16 1 -0.001623688 -0.001255438 -0.000335578 17 1 -0.001188060 -0.000932846 0.001022738 18 6 -0.008604389 0.003597329 -0.007178999 19 1 -0.001139142 0.000116478 -0.002982298 20 1 -0.004273099 -0.000413830 -0.000098027 21 6 0.001254532 0.005829972 0.000178744 22 1 0.000280295 0.000242471 0.000535098 23 1 -0.000714925 0.001229111 0.000177529 ------------------------------------------------------------------- Cartesian Forces: Max 0.015243227 RMS 0.004626976 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017332485 RMS 0.002541523 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 --- -0.10720 0.00096 0.00256 0.00741 0.01243 Eigenvalues --- 0.01491 0.01523 0.01547 0.01817 0.02356 Eigenvalues --- 0.02447 0.02479 0.03331 0.03436 0.03906 Eigenvalues --- 0.04272 0.04488 0.04823 0.05016 0.05767 Eigenvalues --- 0.06805 0.07194 0.07267 0.07569 0.08465 Eigenvalues --- 0.08641 0.08941 0.09335 0.09875 0.10685 Eigenvalues --- 0.10939 0.12750 0.13644 0.14940 0.15565 Eigenvalues --- 0.15890 0.20463 0.22456 0.24922 0.26514 Eigenvalues --- 0.27385 0.29297 0.30151 0.34288 0.35174 Eigenvalues --- 0.35545 0.35652 0.35786 0.35803 0.35944 Eigenvalues --- 0.36032 0.36734 0.36979 0.37032 0.38739 Eigenvalues --- 0.41618 0.46984 0.51052 0.55305 0.57867 Eigenvalues --- 0.75332 1.10370 1.212021000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R6 R9 R4 D49 R12 1 0.58458 0.52696 -0.17193 -0.15656 -0.14052 D68 D8 D6 R17 D31 1 0.13867 -0.13865 0.13539 -0.12083 0.11503 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07194 -0.01028 -0.00020 -0.10720 2 R2 0.07487 -0.00166 0.00002 0.00096 3 R3 -0.00032 -0.00707 0.00186 0.00256 4 R4 -0.00339 -0.17193 -0.00268 0.00741 5 R5 0.00172 -0.02966 -0.00010 0.01243 6 R6 -0.47145 0.58458 -0.00355 0.01491 7 R7 -0.00029 -0.00544 0.00016 0.01523 8 R8 -0.00355 -0.02457 -0.00002 0.01547 9 R9 -0.40859 0.52696 0.00219 0.01817 10 R10 -0.00071 -0.01358 0.00254 0.02356 11 R11 -0.00070 -0.01327 -0.00061 0.02447 12 R12 -0.00122 -0.14052 -0.00034 0.02479 13 R13 -0.00056 -0.00089 0.00017 0.03331 14 R14 0.00175 -0.05062 0.00028 0.03436 15 R15 -0.10008 0.08867 -0.00271 0.03906 16 R16 -0.00067 0.00480 -0.00106 0.04272 17 R17 0.00595 -0.12083 0.00112 0.04488 18 R18 -0.00065 0.00708 0.00001 0.04823 19 R19 -0.00050 0.00030 0.00062 0.05016 20 R20 0.00300 -0.03428 0.00046 0.05767 21 R21 -0.00094 0.00073 0.00001 0.06805 22 R22 -0.00111 0.00363 0.00109 0.07194 23 R23 -0.10774 -0.01336 0.00037 0.07267 24 R24 -0.00087 0.00159 -0.00028 0.07569 25 R25 -0.00106 0.00463 0.00177 0.08465 26 A1 0.08182 -0.03660 0.00049 0.08641 27 A2 0.06971 0.03273 0.00045 0.08941 28 A3 -0.16228 0.01698 0.00153 0.09335 29 A4 0.02609 -0.07539 -0.00097 0.09875 30 A5 0.04343 0.02307 0.00016 0.10685 31 A6 0.00753 -0.00468 -0.00092 0.10939 32 A7 0.04417 -0.05312 0.00089 0.12750 33 A8 0.07369 0.03438 0.00151 0.13644 34 A9 0.04891 0.02077 0.00133 0.14940 35 A10 0.06894 -0.03318 0.00011 0.15565 36 A11 -0.16991 0.00793 -0.00064 0.15890 37 A12 -0.00880 -0.06103 -0.00234 0.20463 38 A13 0.01859 -0.03188 0.00151 0.22456 39 A14 -0.06924 -0.00502 0.00025 0.24922 40 A15 0.06605 -0.00261 -0.00635 0.26514 41 A16 0.00388 0.00771 -0.00160 0.27385 42 A17 -0.06545 -0.00739 -0.00409 0.29297 43 A18 0.05917 -0.00800 -0.01762 0.30151 44 A19 -0.00508 0.01434 -0.01663 0.34288 45 A20 0.00639 -0.03837 0.00182 0.35174 46 A21 0.01341 -0.02354 -0.00417 0.35545 47 A22 0.00543 -0.05654 0.00307 0.35652 48 A23 0.02713 0.01370 -0.00082 0.35786 49 A24 -0.06612 0.03479 0.00308 0.35803 50 A25 0.02895 -0.00333 -0.00449 0.35944 51 A26 0.02385 0.01641 0.00532 0.36032 52 A27 -0.00412 0.00344 0.00558 0.36734 53 A28 -0.02095 -0.02991 0.00206 0.36979 54 A29 0.03102 0.00638 0.00145 0.37032 55 A30 -0.02448 -0.02261 0.00850 0.38739 56 A31 -0.00762 0.01222 -0.00934 0.41618 57 A32 -0.02513 -0.02234 -0.00256 0.46984 58 A33 0.07088 -0.05347 0.00271 0.51052 59 A34 -0.01918 -0.03912 0.00338 0.55305 60 A35 0.02719 0.01840 0.00115 0.57867 61 A36 -0.07313 0.02864 -0.00040 0.75332 62 A37 0.03472 -0.00036 0.00167 1.10370 63 A38 0.00034 0.01046 0.00199 1.21202 64 A39 -0.00337 -0.01596 0.000001000.00000 65 A40 0.02540 0.01195 0.000001000.00000 66 A41 0.00058 0.00055 0.000001000.00000 67 A42 -0.02003 0.00361 0.000001000.00000 68 A43 -0.00421 -0.01187 0.000001000.00000 69 A44 0.02624 0.01267 0.000001000.00000 70 A45 -0.00336 0.00742 0.000001000.00000 71 A46 -0.00021 -0.00724 0.000001000.00000 72 A47 -0.01805 0.00406 0.000001000.00000 73 A48 -0.00661 -0.01597 0.000001000.00000 74 A49 0.00084 -0.00246 0.000001000.00000 75 D1 -0.24827 0.02825 0.000001000.00000 76 D2 -0.14163 0.04011 0.000001000.00000 77 D3 0.24946 -0.03011 0.000001000.00000 78 D4 0.14044 -0.03928 0.000001000.00000 79 D5 0.00246 0.00206 0.000001000.00000 80 D6 -0.14814 0.13539 0.000001000.00000 81 D7 -0.07962 0.09480 0.000001000.00000 82 D8 0.14865 -0.13865 0.000001000.00000 83 D9 -0.00195 -0.00533 0.000001000.00000 84 D10 0.06657 -0.04592 0.000001000.00000 85 D11 0.07621 -0.08669 0.000001000.00000 86 D12 -0.07439 0.04664 0.000001000.00000 87 D13 -0.00587 0.00604 0.000001000.00000 88 D14 -0.10433 -0.10934 0.000001000.00000 89 D15 0.03083 -0.09566 0.000001000.00000 90 D16 -0.15822 0.02503 0.000001000.00000 91 D17 -0.02306 0.03871 0.000001000.00000 92 D18 -0.11520 0.00626 0.000001000.00000 93 D19 0.01997 0.01994 0.000001000.00000 94 D20 0.04642 0.01845 0.000001000.00000 95 D21 0.07854 0.01913 0.000001000.00000 96 D22 0.11180 -0.00024 0.000001000.00000 97 D23 -0.03962 0.01298 0.000001000.00000 98 D24 -0.00750 0.01366 0.000001000.00000 99 D25 0.02577 -0.00571 0.000001000.00000 100 D26 -0.11005 0.01214 0.000001000.00000 101 D27 -0.07793 0.01282 0.000001000.00000 102 D28 -0.04467 -0.00655 0.000001000.00000 103 D29 0.15655 -0.01631 0.000001000.00000 104 D30 0.02082 -0.03133 0.000001000.00000 105 D31 0.09467 0.11503 0.000001000.00000 106 D32 -0.04105 0.10001 0.000001000.00000 107 D33 0.06050 0.02602 0.000001000.00000 108 D34 -0.07522 0.01100 0.000001000.00000 109 D35 0.04213 -0.00407 0.000001000.00000 110 D36 0.00209 -0.00324 0.000001000.00000 111 D37 -0.04043 0.01383 0.000001000.00000 112 D38 -0.05001 -0.00910 0.000001000.00000 113 D39 -0.09005 -0.00828 0.000001000.00000 114 D40 -0.13257 0.00879 0.000001000.00000 115 D41 0.12261 -0.00371 0.000001000.00000 116 D42 0.08256 -0.00289 0.000001000.00000 117 D43 0.04005 0.01419 0.000001000.00000 118 D44 0.02406 -0.02439 0.000001000.00000 119 D45 0.01566 -0.07425 0.000001000.00000 120 D46 -0.00205 0.02385 0.000001000.00000 121 D47 -0.01045 -0.02602 0.000001000.00000 122 D48 0.02075 -0.10670 0.000001000.00000 123 D49 0.01235 -0.15656 0.000001000.00000 124 D50 -0.01297 0.00496 0.000001000.00000 125 D51 -0.01194 0.00768 0.000001000.00000 126 D52 -0.02056 0.02618 0.000001000.00000 127 D53 -0.01039 0.07699 0.000001000.00000 128 D54 -0.00936 0.07971 0.000001000.00000 129 D55 -0.01797 0.09821 0.000001000.00000 130 D56 0.01088 -0.05193 0.000001000.00000 131 D57 0.01191 -0.04920 0.000001000.00000 132 D58 0.00330 -0.03071 0.000001000.00000 133 D59 0.00184 0.00537 0.000001000.00000 134 D60 -0.00728 -0.02531 0.000001000.00000 135 D61 0.00777 0.05005 0.000001000.00000 136 D62 -0.00134 0.01937 0.000001000.00000 137 D63 -0.07612 0.05168 0.000001000.00000 138 D64 0.00035 -0.02025 0.000001000.00000 139 D65 -0.02135 0.10480 0.000001000.00000 140 D66 -0.06556 0.08554 0.000001000.00000 141 D67 0.01092 0.01361 0.000001000.00000 142 D68 -0.01078 0.13867 0.000001000.00000 143 D69 0.07120 -0.05723 0.000001000.00000 144 D70 0.06413 -0.03705 0.000001000.00000 145 D71 0.06326 -0.04012 0.000001000.00000 146 D72 0.01687 -0.10181 0.000001000.00000 147 D73 0.00981 -0.08163 0.000001000.00000 148 D74 0.00894 -0.08471 0.000001000.00000 149 D75 -0.00473 0.02320 0.000001000.00000 150 D76 -0.01180 0.04338 0.000001000.00000 151 D77 -0.01267 0.04030 0.000001000.00000 152 D78 -0.00273 0.00205 0.000001000.00000 153 D79 -0.00368 -0.01992 0.000001000.00000 154 D80 0.00955 -0.00997 0.000001000.00000 155 D81 0.00074 0.02689 0.000001000.00000 156 D82 -0.00020 0.00492 0.000001000.00000 157 D83 0.01302 0.01487 0.000001000.00000 158 D84 -0.01206 0.02285 0.000001000.00000 159 D85 -0.01301 0.00088 0.000001000.00000 160 D86 0.00022 0.01083 0.000001000.00000 RFO step: Lambda0=3.615167425D-07 Lambda=-5.28871203D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03421641 RMS(Int)= 0.00128894 Iteration 2 RMS(Cart)= 0.00152607 RMS(Int)= 0.00022119 Iteration 3 RMS(Cart)= 0.00000467 RMS(Int)= 0.00022117 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00022117 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66498 -0.00111 0.00000 -0.00267 -0.00277 2.66221 R2 2.66260 -0.00009 0.00000 -0.00094 -0.00083 2.66177 R3 2.07017 -0.00166 0.00000 -0.00467 -0.00467 2.06549 R4 2.64653 0.00547 0.00000 0.01644 0.01646 2.66299 R5 2.84747 -0.01111 0.00000 -0.03261 -0.03245 2.81502 R6 4.07954 -0.00052 0.00000 0.00478 0.00487 4.08441 R7 2.06832 -0.00180 0.00000 -0.00352 -0.00352 2.06480 R8 2.84198 -0.01228 0.00000 -0.03226 -0.03243 2.80955 R9 4.10798 -0.00041 0.00000 -0.00440 -0.00448 4.10350 R10 2.30602 -0.00005 0.00000 -0.00031 -0.00031 2.30570 R11 2.30459 0.00219 0.00000 0.00142 0.00142 2.30601 R12 2.61955 0.00572 0.00000 0.01206 0.01209 2.63164 R13 2.08613 -0.00179 0.00000 -0.00401 -0.00401 2.08212 R14 2.86304 -0.01733 0.00000 -0.05114 -0.05116 2.81189 R15 2.63015 0.00748 0.00000 0.01491 0.01487 2.64502 R16 2.07907 0.00122 0.00000 0.00171 0.00171 2.08079 R17 2.62813 0.00032 0.00000 0.00344 0.00337 2.63149 R18 2.07717 0.00152 0.00000 0.00318 0.00318 2.08035 R19 2.08125 0.00112 0.00000 0.00248 0.00248 2.08372 R20 2.80972 0.00220 0.00000 0.01006 0.01010 2.81982 R21 2.12588 -0.00270 0.00000 -0.00607 -0.00607 2.11982 R22 2.13483 -0.00389 0.00000 -0.00773 -0.00773 2.12710 R23 2.88812 -0.00224 0.00000 -0.01191 -0.01189 2.87623 R24 2.11962 0.00038 0.00000 0.00147 0.00147 2.12109 R25 2.13101 -0.00107 0.00000 -0.00266 -0.00266 2.12835 A1 1.86571 0.00605 0.00000 0.02176 0.02096 1.88667 A2 2.20858 -0.00100 0.00000 -0.00644 -0.00637 2.20221 A3 2.08442 -0.00011 0.00000 0.00603 0.00612 2.09054 A4 1.54168 -0.00014 0.00000 0.00717 0.00723 1.54891 A5 1.85814 0.00134 0.00000 0.00631 0.00616 1.86430 A6 1.87733 -0.00041 0.00000 -0.00059 -0.00081 1.87651 A7 1.79558 0.00003 0.00000 -0.01972 -0.01958 1.77600 A8 2.21220 -0.00185 0.00000 -0.01071 -0.01055 2.20165 A9 1.86529 0.00227 0.00000 0.00621 0.00594 1.87123 A10 1.87453 -0.00003 0.00000 0.00170 0.00141 1.87594 A11 2.09664 -0.00052 0.00000 0.00483 0.00500 2.10164 A12 1.56117 0.00068 0.00000 -0.00602 -0.00605 1.55512 A13 1.72754 -0.00068 0.00000 0.00502 0.00517 1.73270 A14 1.91171 -0.00463 0.00000 -0.01158 -0.01242 1.89929 A15 2.01837 0.00449 0.00000 0.01135 0.01174 2.03012 A16 2.35308 0.00015 0.00000 0.00029 0.00068 2.35377 A17 1.91239 -0.00487 0.00000 -0.01064 -0.01189 1.90050 A18 2.01497 0.00473 0.00000 0.01489 0.01416 2.02913 A19 2.35127 0.00027 0.00000 0.00280 0.00205 2.35332 A20 1.67270 -0.00038 0.00000 -0.00200 -0.00189 1.67081 A21 1.70771 0.00011 0.00000 0.00643 0.00648 1.71419 A22 1.66855 0.00044 0.00000 -0.00189 -0.00208 1.66648 A23 2.09645 0.00060 0.00000 0.00200 0.00186 2.09831 A24 2.09380 0.00010 0.00000 0.00220 0.00230 2.09610 A25 2.02826 -0.00076 0.00000 -0.00513 -0.00509 2.02317 A26 2.05883 0.00001 0.00000 0.00487 0.00459 2.06342 A27 2.10503 -0.00011 0.00000 0.00171 0.00093 2.10596 A28 2.09264 0.00049 0.00000 0.00719 0.00646 2.09910 A29 2.07389 -0.00287 0.00000 -0.01029 -0.01015 2.06374 A30 2.09296 0.00217 0.00000 0.00705 0.00685 2.09981 A31 2.10741 0.00068 0.00000 0.00048 0.00032 2.10772 A32 1.70738 0.00163 0.00000 -0.00330 -0.00333 1.70405 A33 1.73025 -0.00037 0.00000 -0.01810 -0.01796 1.71228 A34 1.63580 -0.00200 0.00000 0.00249 0.00242 1.63822 A35 2.08579 -0.00039 0.00000 0.00571 0.00554 2.09133 A36 2.09659 -0.00154 0.00000 -0.00667 -0.00665 2.08994 A37 2.02611 0.00220 0.00000 0.00857 0.00855 2.03466 A38 1.92268 -0.00237 0.00000 -0.00582 -0.00589 1.91679 A39 1.88844 -0.00223 0.00000 -0.01562 -0.01559 1.87285 A40 1.97767 0.00412 0.00000 0.00993 0.00985 1.98753 A41 1.85648 0.00111 0.00000 0.00348 0.00338 1.85986 A42 1.91320 -0.00031 0.00000 0.00558 0.00557 1.91877 A43 1.90115 -0.00050 0.00000 0.00188 0.00198 1.90314 A44 1.97448 0.00052 0.00000 0.00488 0.00485 1.97933 A45 1.92426 0.00035 0.00000 -0.00070 -0.00065 1.92361 A46 1.87558 0.00005 0.00000 0.00251 0.00250 1.87808 A47 1.92064 -0.00079 0.00000 -0.00293 -0.00298 1.91766 A48 1.91129 -0.00036 0.00000 -0.00659 -0.00653 1.90476 A49 1.85307 0.00023 0.00000 0.00276 0.00274 1.85581 D1 0.12254 -0.00117 0.00000 -0.07306 -0.07324 0.04930 D2 -3.02438 -0.00068 0.00000 -0.06321 -0.06344 -3.08782 D3 -0.14727 0.00086 0.00000 0.07591 0.07613 -0.07114 D4 2.90720 0.00216 0.00000 0.14329 0.14394 3.05114 D5 -0.08850 0.00008 0.00000 0.01493 0.01495 -0.07355 D6 2.56052 -0.00005 0.00000 0.01799 0.01814 2.57867 D7 -1.88261 0.00010 0.00000 0.02684 0.02697 -1.85564 D8 -2.68818 -0.00047 0.00000 0.00115 0.00107 -2.68711 D9 -0.03915 -0.00060 0.00000 0.00421 0.00427 -0.03489 D10 1.80090 -0.00045 0.00000 0.01306 0.01310 1.81400 D11 1.68014 -0.00091 0.00000 0.02095 0.02089 1.70103 D12 -1.95402 -0.00104 0.00000 0.02401 0.02408 -1.92994 D13 -0.11397 -0.00089 0.00000 0.03286 0.03291 -0.08106 D14 -2.52841 -0.00077 0.00000 -0.05933 -0.05915 -2.58756 D15 0.72398 -0.00264 0.00000 -0.14564 -0.14552 0.57846 D16 0.11734 -0.00065 0.00000 -0.05138 -0.05098 0.06636 D17 -2.91345 -0.00252 0.00000 -0.13768 -0.13735 -3.05080 D18 2.08914 -0.00059 0.00000 -0.05791 -0.05778 2.03135 D19 -0.94165 -0.00246 0.00000 -0.14422 -0.14416 -1.08581 D20 -2.94368 -0.00057 0.00000 -0.03273 -0.03259 -2.97627 D21 -0.82222 -0.00001 0.00000 -0.02981 -0.02976 -0.85199 D22 1.22825 -0.00068 0.00000 -0.03429 -0.03424 1.19401 D23 1.10560 0.00064 0.00000 -0.02843 -0.02835 1.07724 D24 -3.05614 0.00119 0.00000 -0.02551 -0.02553 -3.08167 D25 -1.00566 0.00053 0.00000 -0.02999 -0.03000 -1.03566 D26 -0.85208 -0.00071 0.00000 -0.02667 -0.02647 -0.87856 D27 1.26937 -0.00016 0.00000 -0.02374 -0.02365 1.24572 D28 -2.96334 -0.00082 0.00000 -0.02822 -0.02812 -2.99146 D29 -0.04997 0.00122 0.00000 0.04286 0.04252 -0.00745 D30 3.09838 0.00058 0.00000 0.03030 0.03010 3.12848 D31 2.63815 0.00058 0.00000 0.04038 0.04020 2.67835 D32 -0.49669 -0.00006 0.00000 0.02782 0.02778 -0.46891 D33 -1.99371 0.00087 0.00000 0.03729 0.03721 -1.95649 D34 1.15465 0.00023 0.00000 0.02473 0.02479 1.17944 D35 -0.89266 -0.00204 0.00000 -0.03797 -0.03788 -0.93054 D36 -3.01693 -0.00198 0.00000 -0.03832 -0.03824 -3.05517 D37 1.22105 -0.00375 0.00000 -0.04481 -0.04472 1.17633 D38 -3.13735 -0.00031 0.00000 -0.02449 -0.02453 3.12131 D39 1.02156 -0.00025 0.00000 -0.02484 -0.02488 0.99668 D40 -1.02364 -0.00203 0.00000 -0.03133 -0.03137 -1.05500 D41 1.04372 0.00015 0.00000 -0.02874 -0.02894 1.01478 D42 -1.08056 0.00021 0.00000 -0.02909 -0.02930 -1.10985 D43 -3.12576 -0.00157 0.00000 -0.03558 -0.03578 3.12165 D44 -1.15971 -0.00085 0.00000 -0.00867 -0.00857 -1.16829 D45 1.73554 0.00100 0.00000 0.05479 0.05482 1.79036 D46 -2.95020 -0.00088 0.00000 -0.01549 -0.01549 -2.96570 D47 -0.05495 0.00097 0.00000 0.04797 0.04790 -0.00705 D48 0.58416 -0.00055 0.00000 -0.01164 -0.01169 0.57247 D49 -2.80377 0.00130 0.00000 0.05182 0.05171 -2.75207 D50 -0.94531 -0.00067 0.00000 -0.01229 -0.01224 -0.95755 D51 -2.96806 0.00056 0.00000 -0.00442 -0.00445 -2.97251 D52 1.20508 0.00011 0.00000 -0.00224 -0.00229 1.20279 D53 -2.69154 -0.00050 0.00000 -0.00925 -0.00922 -2.70076 D54 1.56889 0.00073 0.00000 -0.00138 -0.00144 1.56746 D55 -0.54116 0.00027 0.00000 0.00080 0.00073 -0.54043 D56 0.82800 -0.00047 0.00000 -0.00702 -0.00701 0.82100 D57 -1.19475 0.00075 0.00000 0.00085 0.00078 -1.19397 D58 2.97839 0.00030 0.00000 0.00303 0.00294 2.98133 D59 -0.00770 0.00071 0.00000 0.01521 0.01522 0.00752 D60 2.99182 0.00058 0.00000 -0.00661 -0.00665 2.98517 D61 -2.90477 -0.00104 0.00000 -0.04699 -0.04711 -2.95188 D62 0.09476 -0.00117 0.00000 -0.06881 -0.06898 0.02578 D63 1.13018 -0.00012 0.00000 0.00104 0.00095 1.13113 D64 2.96600 0.00033 0.00000 -0.02080 -0.02084 2.94516 D65 -0.59681 0.00159 0.00000 0.00166 0.00163 -0.59517 D66 -1.86813 -0.00012 0.00000 0.02250 0.02238 -1.84575 D67 -0.03231 0.00034 0.00000 0.00066 0.00059 -0.03172 D68 2.68807 0.00160 0.00000 0.02312 0.02306 2.71113 D69 -1.18441 -0.00002 0.00000 -0.00265 -0.00252 -1.18693 D70 0.97460 -0.00042 0.00000 -0.00347 -0.00340 0.97120 D71 2.98691 0.00007 0.00000 0.00084 0.00091 2.98782 D72 0.58318 0.00040 0.00000 -0.00623 -0.00617 0.57702 D73 2.74219 0.00001 0.00000 -0.00704 -0.00704 2.73515 D74 -1.52869 0.00050 0.00000 -0.00274 -0.00273 -1.53142 D75 -2.96579 0.00105 0.00000 0.01499 0.01505 -2.95074 D76 -0.80678 0.00066 0.00000 0.01417 0.01418 -0.79261 D77 1.20553 0.00115 0.00000 0.01848 0.01848 1.22401 D78 -0.02893 0.00006 0.00000 0.00799 0.00804 -0.02089 D79 -2.18992 -0.00017 0.00000 0.00759 0.00765 -2.18227 D80 2.06261 0.00021 0.00000 0.00978 0.00982 2.07243 D81 2.12666 -0.00032 0.00000 0.01170 0.01171 2.13837 D82 -0.03433 -0.00056 0.00000 0.01130 0.01132 -0.02301 D83 -2.06498 -0.00017 0.00000 0.01349 0.01349 -2.05149 D84 -2.13178 0.00056 0.00000 0.02002 0.02003 -2.11175 D85 1.99041 0.00032 0.00000 0.01962 0.01964 2.01005 D86 -0.04024 0.00071 0.00000 0.02181 0.02181 -0.01843 Item Value Threshold Converged? Maximum Force 0.017332 0.000450 NO RMS Force 0.002542 0.000300 NO Maximum Displacement 0.250756 0.001800 NO RMS Displacement 0.033963 0.001200 NO Predicted change in Energy=-3.078584D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.115262 -0.108682 -0.340208 2 6 0 -0.272862 0.709886 0.883409 3 1 0 0.056889 1.385544 1.676772 4 6 0 -0.207490 -0.697561 0.908861 5 1 0 0.240272 -1.307793 1.696895 6 6 0 -1.367859 -1.206052 0.130785 7 6 0 -1.450186 1.071546 0.045464 8 8 0 -1.782203 -2.312866 -0.172513 9 8 0 -1.920416 2.117338 -0.372043 10 6 0 1.367678 1.415401 -0.334139 11 6 0 0.950021 0.789912 -1.506177 12 6 0 0.970248 -0.608826 -1.553453 13 6 0 1.398191 -1.300263 -0.423006 14 1 0 1.211595 2.497439 -0.196963 15 1 0 0.454891 1.365120 -2.303935 16 1 0 0.512671 -1.142785 -2.400470 17 1 0 1.251744 -2.391298 -0.359358 18 6 0 2.437088 0.801769 0.498878 19 1 0 2.332255 1.141072 1.562939 20 1 0 3.421436 1.203726 0.129425 21 6 0 2.467938 -0.718803 0.439641 22 1 0 2.402702 -1.142476 1.476993 23 1 0 3.459975 -1.051994 0.023304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.358331 0.000000 3 H 3.319511 1.093011 0.000000 4 C 2.355110 1.409194 2.235824 0.000000 5 H 3.337093 2.235195 2.699648 1.092644 0.000000 6 C 1.408782 2.331583 3.337117 1.486748 2.247027 7 C 1.408547 1.489645 2.242997 2.327979 3.353524 8 O 2.235504 3.539790 4.525522 2.501660 2.931768 9 O 2.234758 2.504299 2.939880 3.535320 4.547592 10 C 3.801807 2.161376 2.400588 2.913900 3.579376 11 C 3.400429 2.685511 3.359111 3.063465 3.894070 12 C 3.352981 3.036877 3.904624 2.730921 3.403847 13 C 3.710939 2.922300 3.663566 2.171481 2.415535 14 H 4.228517 2.562452 2.465875 3.666698 4.360041 15 H 3.554434 3.334384 4.000606 3.874979 4.816343 16 H 3.495724 3.851404 4.819138 3.415923 4.109724 17 H 4.067853 3.672361 4.453991 2.570309 2.534805 18 C 4.717719 2.738638 2.719113 3.067551 3.272842 19 H 4.996424 2.726595 2.291292 3.202920 3.223551 20 H 5.709465 3.802658 3.707765 4.170314 4.345630 21 C 4.688937 3.122510 3.431024 2.716345 2.624899 22 H 4.978247 3.307904 3.454509 2.708103 2.179860 23 H 5.666149 4.216406 4.500727 3.789477 3.637696 6 7 8 9 10 6 C 0.000000 7 C 2.280682 0.000000 8 O 1.220126 3.407638 0.000000 9 O 3.406329 1.220290 4.436848 0.000000 10 C 3.817242 2.864034 4.883426 3.362397 0.000000 11 C 3.469307 2.871916 4.344070 3.359721 1.392605 12 C 2.942801 3.352415 3.519479 4.145315 2.396283 13 C 2.822515 3.736066 3.347091 4.764005 2.717289 14 H 4.525135 3.029360 5.665903 3.159845 1.101810 15 H 3.982613 3.038943 4.803658 3.152795 2.171590 16 H 3.153990 3.839097 3.405779 4.545639 3.397805 17 H 2.916739 4.410850 3.040707 5.512763 3.808548 18 C 4.317923 3.922915 5.287167 4.634335 1.487986 19 H 4.609870 4.076080 5.645374 4.773097 2.145826 20 H 5.361378 4.874138 6.287722 5.442567 2.116039 21 C 3.878935 4.325786 4.580335 5.287738 2.522724 22 H 4.004178 4.668609 4.648022 5.721421 3.300637 23 H 4.831487 5.349729 5.395236 6.256962 3.254768 11 12 13 14 15 11 C 0.000000 12 C 1.399684 0.000000 13 C 2.396445 1.392526 0.000000 14 H 2.167512 3.398117 3.808996 0.000000 15 H 1.101106 2.173771 3.395876 2.508800 0.000000 16 H 2.174018 1.100876 2.172397 4.312212 2.510428 17 H 3.395045 2.163864 1.102659 4.891598 4.304304 18 C 2.496349 2.890235 2.519467 2.204841 3.478827 19 H 3.384281 3.824801 3.282768 2.488546 4.304347 20 H 2.992378 3.482204 3.266291 2.581399 3.840271 21 C 2.892491 2.495514 1.492184 3.511107 3.990276 22 H 3.839754 3.394157 2.154979 4.179694 4.937349 23 H 3.468689 2.980151 2.124096 4.207399 4.504333 16 17 18 19 20 16 H 0.000000 17 H 2.504227 0.000000 18 C 3.986338 3.512447 0.000000 19 H 4.922957 4.164177 1.121758 0.000000 20 H 4.513025 4.227371 1.125614 1.801445 0.000000 21 C 3.474055 2.216927 1.522038 2.177003 2.168297 22 H 4.313576 2.501289 2.176689 2.286250 2.891093 23 H 3.817005 2.610833 2.170001 2.907192 2.258543 21 22 23 21 C 0.000000 22 H 1.122432 0.000000 23 H 1.126273 1.799784 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 2.192942 0.020096 0.157223 2 6 0 0.274630 0.686919 -1.041589 3 1 0 -0.113807 1.309571 -1.851587 4 6 0 0.284819 -0.721811 -1.006901 5 1 0 -0.151664 -1.388078 -1.754859 6 6 0 1.492830 -1.134430 -0.244748 7 6 0 1.454188 1.145897 -0.256082 8 8 0 1.974988 -2.203772 0.091016 9 8 0 1.878906 2.232019 0.103172 10 6 0 -1.366115 1.356265 0.195940 11 6 0 -0.881799 0.804546 1.379321 12 6 0 -0.824936 -0.589992 1.484885 13 6 0 -1.247057 -1.350905 0.397708 14 1 0 -1.272815 2.438165 0.009465 15 1 0 -0.395862 1.438791 2.136971 16 1 0 -0.315044 -1.062216 2.338666 17 1 0 -1.043664 -2.434398 0.374645 18 6 0 -2.424185 0.651815 -0.577584 19 1 0 -2.368410 0.950261 -1.657472 20 1 0 -3.417850 1.016641 -0.194779 21 6 0 -2.370989 -0.864323 -0.454717 22 1 0 -2.312679 -1.328031 -1.475220 23 1 0 -3.331200 -1.231337 0.005486 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578632 0.8573694 0.6505610 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.5049503504 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\endo\JOH_endo_OST2_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999911 -0.012553 0.001293 0.004305 Ang= -1.53 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.508900147359E-01 A.U. after 15 cycles NFock= 14 Conv=0.55D-08 -V/T= 0.9989 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 -0.000499819 0.000173845 -0.002901841 2 6 -0.000004742 -0.001055579 0.001674202 3 1 0.001798407 -0.000002033 -0.000422283 4 6 0.000340208 0.000891584 0.000934758 5 1 0.000060826 0.000004437 0.000040445 6 6 0.000627156 0.001118581 -0.000596087 7 6 0.000294948 -0.000489707 -0.001044924 8 8 -0.000959946 -0.000726419 0.000450700 9 8 -0.001399543 0.000388044 0.001400845 10 6 -0.001730115 -0.000315287 -0.001304011 11 6 -0.000721579 -0.001956937 0.000180845 12 6 -0.000138573 0.001605629 0.000343954 13 6 0.001472945 0.000575951 0.000258129 14 1 -0.000606787 0.000406570 -0.000366112 15 1 0.000780377 -0.000125862 -0.000184153 16 1 -0.000295465 0.000237073 0.000393340 17 1 0.000223871 0.000351604 0.000477651 18 6 0.001101080 -0.000083620 0.000826001 19 1 0.000057189 0.000066231 0.000682825 20 1 0.000582325 0.000109661 0.000116955 21 6 -0.000775064 -0.000959875 -0.000643591 22 1 0.000093514 -0.000197407 -0.000098012 23 1 -0.000301212 -0.000016485 -0.000219634 ------------------------------------------------------------------- Cartesian Forces: Max 0.002901841 RMS 0.000836851 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002025469 RMS 0.000455043 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 12 36 39 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 --- -0.10621 0.00106 0.00185 0.00466 0.01250 Eigenvalues --- 0.01432 0.01525 0.01589 0.01807 0.02390 Eigenvalues --- 0.02434 0.02477 0.03330 0.03414 0.03952 Eigenvalues --- 0.04310 0.04449 0.04821 0.05019 0.05793 Eigenvalues --- 0.06825 0.07199 0.07328 0.07559 0.08544 Eigenvalues --- 0.08641 0.08938 0.09376 0.09942 0.10724 Eigenvalues --- 0.10949 0.12729 0.13614 0.14995 0.15721 Eigenvalues --- 0.15861 0.20467 0.22475 0.24987 0.26599 Eigenvalues --- 0.27458 0.29380 0.30646 0.34635 0.35183 Eigenvalues --- 0.35574 0.35655 0.35788 0.35816 0.35969 Eigenvalues --- 0.36082 0.36849 0.36981 0.37034 0.38862 Eigenvalues --- 0.41684 0.46998 0.51065 0.55362 0.58032 Eigenvalues --- 0.75252 1.10373 1.212061000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R6 R9 R4 D49 R12 1 0.58719 0.52800 -0.17068 -0.15793 -0.14206 D8 D68 D6 R17 D31 1 -0.13942 0.13612 0.12880 -0.12019 0.11939 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07067 -0.01061 -0.00035 -0.10621 2 R2 0.07244 -0.00153 -0.00186 0.00106 3 R3 -0.00063 -0.00716 -0.00218 0.00185 4 R4 0.00010 -0.17068 0.00065 0.00466 5 R5 0.00168 -0.02961 -0.00013 0.01250 6 R6 -0.48058 0.58719 -0.00059 0.01432 7 R7 -0.00061 -0.00541 0.00008 0.01525 8 R8 -0.00140 -0.02490 -0.00013 0.01589 9 R9 -0.41919 0.52800 -0.00012 0.01807 10 R10 -0.00174 -0.01356 -0.00015 0.02390 11 R11 -0.00175 -0.01317 -0.00013 0.02434 12 R12 0.00259 -0.14206 -0.00007 0.02477 13 R13 -0.00125 -0.00123 -0.00014 0.03330 14 R14 0.00468 -0.05142 -0.00011 0.03414 15 R15 -0.10205 0.08920 0.00009 0.03952 16 R16 -0.00170 0.00475 0.00007 0.04310 17 R17 0.00864 -0.12019 0.00000 0.04449 18 R18 -0.00169 0.00711 0.00003 0.04821 19 R19 -0.00130 0.00046 -0.00026 0.05019 20 R20 0.00581 -0.03375 -0.00032 0.05793 21 R21 -0.00213 0.00032 0.00014 0.06825 22 R22 -0.00249 0.00359 0.00029 0.07199 23 R23 -0.10212 -0.01427 -0.00030 0.07328 24 R24 -0.00217 0.00154 -0.00002 0.07559 25 R25 -0.00253 0.00463 -0.00036 0.08544 26 A1 0.07212 -0.03563 -0.00049 0.08641 27 A2 0.06609 0.03145 0.00023 0.08938 28 A3 -0.15847 0.01452 -0.00029 0.09376 29 A4 0.03039 -0.07294 -0.00029 0.09942 30 A5 0.04037 0.02294 0.00020 0.10724 31 A6 0.00865 -0.00543 0.00002 0.10949 32 A7 0.04547 -0.05061 0.00029 0.12729 33 A8 0.07075 0.03214 -0.00026 0.13614 34 A9 0.04457 0.02195 0.00020 0.14995 35 A10 0.06756 -0.03315 -0.00006 0.15721 36 A11 -0.16605 0.00850 0.00015 0.15861 37 A12 -0.00316 -0.05810 0.00020 0.20467 38 A13 0.02216 -0.03469 -0.00009 0.22475 39 A14 -0.07189 -0.00487 0.00002 0.24987 40 A15 0.06793 -0.00261 0.00098 0.26599 41 A16 0.00341 0.00742 0.00027 0.27458 42 A17 -0.06807 -0.00656 0.00060 0.29380 43 A18 0.06527 -0.00844 0.00240 0.30646 44 A19 0.00039 0.01468 0.00208 0.34635 45 A20 0.01009 -0.03938 -0.00015 0.35183 46 A21 0.01667 -0.02245 0.00070 0.35574 47 A22 0.00759 -0.05587 -0.00006 0.35655 48 A23 0.02413 0.01473 0.00018 0.35788 49 A24 -0.06689 0.03445 0.00045 0.35816 50 A25 0.02904 -0.00395 0.00054 0.35969 51 A26 0.02338 0.01590 -0.00093 0.36082 52 A27 -0.00405 0.00472 -0.00169 0.36849 53 A28 -0.01987 -0.02845 0.00037 0.36981 54 A29 0.02944 0.00633 -0.00021 0.37034 55 A30 -0.02265 -0.02246 0.00146 0.38862 56 A31 -0.00752 0.01171 0.00067 0.41684 57 A32 -0.02087 -0.02056 0.00102 0.46998 58 A33 0.07294 -0.05511 0.00048 0.51065 59 A34 -0.01641 -0.03917 -0.00110 0.55362 60 A35 0.02521 0.01748 -0.00039 0.58032 61 A36 -0.07352 0.02729 0.00003 0.75252 62 A37 0.03421 -0.00044 -0.00035 1.10373 63 A38 0.00024 0.01005 0.00091 1.21206 64 A39 -0.00246 -0.01678 0.000001000.00000 65 A40 0.02303 0.01320 0.000001000.00000 66 A41 0.00096 0.00096 0.000001000.00000 67 A42 -0.01912 0.00327 0.000001000.00000 68 A43 -0.00355 -0.01219 0.000001000.00000 69 A44 0.02488 0.01204 0.000001000.00000 70 A45 -0.00351 0.00753 0.000001000.00000 71 A46 -0.00003 -0.00696 0.000001000.00000 72 A47 -0.01765 0.00453 0.000001000.00000 73 A48 -0.00604 -0.01634 0.000001000.00000 74 A49 0.00130 -0.00233 0.000001000.00000 75 D1 -0.24284 0.02480 0.000001000.00000 76 D2 -0.13934 0.03838 0.000001000.00000 77 D3 0.24433 -0.02796 0.000001000.00000 78 D4 0.13987 -0.04132 0.000001000.00000 79 D5 0.00378 -0.00357 0.000001000.00000 80 D6 -0.15229 0.12880 0.000001000.00000 81 D7 -0.08093 0.08519 0.000001000.00000 82 D8 0.15507 -0.13942 0.000001000.00000 83 D9 -0.00100 -0.00706 0.000001000.00000 84 D10 0.07035 -0.05066 0.000001000.00000 85 D11 0.08241 -0.08982 0.000001000.00000 86 D12 -0.07366 0.04254 0.000001000.00000 87 D13 -0.00231 -0.00106 0.000001000.00000 88 D14 -0.08814 -0.10817 0.000001000.00000 89 D15 0.04321 -0.09082 0.000001000.00000 90 D16 -0.15197 0.02317 0.000001000.00000 91 D17 -0.02063 0.04052 0.000001000.00000 92 D18 -0.10944 0.00429 0.000001000.00000 93 D19 0.02190 0.02164 0.000001000.00000 94 D20 0.04402 0.02080 0.000001000.00000 95 D21 0.07470 0.02222 0.000001000.00000 96 D22 0.10916 0.00225 0.000001000.00000 97 D23 -0.04024 0.01618 0.000001000.00000 98 D24 -0.00957 0.01760 0.000001000.00000 99 D25 0.02489 -0.00238 0.000001000.00000 100 D26 -0.10727 0.01422 0.000001000.00000 101 D27 -0.07659 0.01563 0.000001000.00000 102 D28 -0.04213 -0.00434 0.000001000.00000 103 D29 0.14960 -0.01150 0.000001000.00000 104 D30 0.01888 -0.02872 0.000001000.00000 105 D31 0.07907 0.11939 0.000001000.00000 106 D32 -0.05165 0.10217 0.000001000.00000 107 D33 0.05390 0.03184 0.000001000.00000 108 D34 -0.07682 0.01462 0.000001000.00000 109 D35 0.04134 -0.00027 0.000001000.00000 110 D36 0.00244 0.00025 0.000001000.00000 111 D37 -0.04026 0.01667 0.000001000.00000 112 D38 -0.04850 -0.00481 0.000001000.00000 113 D39 -0.08740 -0.00429 0.000001000.00000 114 D40 -0.13010 0.01213 0.000001000.00000 115 D41 0.11908 -0.00022 0.000001000.00000 116 D42 0.08018 0.00030 0.000001000.00000 117 D43 0.03748 0.01671 0.000001000.00000 118 D44 0.02705 -0.02427 0.000001000.00000 119 D45 0.02165 -0.07548 0.000001000.00000 120 D46 -0.00463 0.02322 0.000001000.00000 121 D47 -0.01004 -0.02799 0.000001000.00000 122 D48 0.02860 -0.10672 0.000001000.00000 123 D49 0.02320 -0.15793 0.000001000.00000 124 D50 -0.01379 0.00597 0.000001000.00000 125 D51 -0.01370 0.00883 0.000001000.00000 126 D52 -0.02193 0.02768 0.000001000.00000 127 D53 -0.01695 0.07912 0.000001000.00000 128 D54 -0.01686 0.08198 0.000001000.00000 129 D55 -0.02509 0.10084 0.000001000.00000 130 D56 0.01479 -0.04907 0.000001000.00000 131 D57 0.01487 -0.04621 0.000001000.00000 132 D58 0.00664 -0.02736 0.000001000.00000 133 D59 0.00169 0.00400 0.000001000.00000 134 D60 -0.00388 -0.02507 0.000001000.00000 135 D61 0.00537 0.05143 0.000001000.00000 136 D62 -0.00019 0.02236 0.000001000.00000 137 D63 -0.07643 0.05142 0.000001000.00000 138 D64 0.00415 -0.02189 0.000001000.00000 139 D65 -0.02810 0.10357 0.000001000.00000 140 D66 -0.06937 0.08397 0.000001000.00000 141 D67 0.01120 0.01066 0.000001000.00000 142 D68 -0.02105 0.13612 0.000001000.00000 143 D69 0.07129 -0.05637 0.000001000.00000 144 D70 0.06362 -0.03586 0.000001000.00000 145 D71 0.06329 -0.03855 0.000001000.00000 146 D72 0.02392 -0.09874 0.000001000.00000 147 D73 0.01625 -0.07823 0.000001000.00000 148 D74 0.01592 -0.08092 0.000001000.00000 149 D75 -0.00828 0.02650 0.000001000.00000 150 D76 -0.01595 0.04700 0.000001000.00000 151 D77 -0.01628 0.04431 0.000001000.00000 152 D78 -0.00225 -0.00196 0.000001000.00000 153 D79 -0.00222 -0.02401 0.000001000.00000 154 D80 0.00965 -0.01439 0.000001000.00000 155 D81 0.00011 0.02345 0.000001000.00000 156 D82 0.00013 0.00140 0.000001000.00000 157 D83 0.01201 0.01102 0.000001000.00000 158 D84 -0.01161 0.01943 0.000001000.00000 159 D85 -0.01158 -0.00263 0.000001000.00000 160 D86 0.00029 0.00699 0.000001000.00000 RFO step: Lambda0=1.140630359D-06 Lambda=-2.32151534D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06214457 RMS(Int)= 0.00579359 Iteration 2 RMS(Cart)= 0.00557874 RMS(Int)= 0.00083876 Iteration 3 RMS(Cart)= 0.00007862 RMS(Int)= 0.00083529 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00083529 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66221 0.00061 0.00000 0.00121 0.00170 2.66392 R2 2.66177 0.00016 0.00000 0.00476 0.00468 2.66644 R3 2.06549 0.00023 0.00000 0.00057 0.00057 2.06607 R4 2.66299 -0.00123 0.00000 -0.01063 -0.01137 2.65163 R5 2.81502 0.00159 0.00000 0.00799 0.00740 2.82242 R6 4.08441 -0.00053 0.00000 0.02693 0.02664 4.11104 R7 2.06480 0.00005 0.00000 0.00201 0.00201 2.06681 R8 2.80955 0.00135 0.00000 0.01751 0.01795 2.82750 R9 4.10350 -0.00010 0.00000 -0.05170 -0.05169 4.05181 R10 2.30570 0.00087 0.00000 0.00294 0.00294 2.30865 R11 2.30601 0.00039 0.00000 0.00168 0.00168 2.30770 R12 2.63164 -0.00020 0.00000 -0.00429 -0.00440 2.62724 R13 2.08212 0.00044 0.00000 0.00375 0.00375 2.08587 R14 2.81189 0.00203 0.00000 0.02343 0.02369 2.83558 R15 2.64502 -0.00186 0.00000 -0.01607 -0.01632 2.62870 R16 2.08079 -0.00028 0.00000 -0.00285 -0.00285 2.07794 R17 2.63149 -0.00020 0.00000 0.00153 0.00140 2.63289 R18 2.08035 -0.00029 0.00000 -0.00220 -0.00220 2.07815 R19 2.08372 -0.00035 0.00000 -0.00203 -0.00203 2.08169 R20 2.81982 -0.00135 0.00000 -0.01416 -0.01383 2.80598 R21 2.11982 0.00066 0.00000 0.00557 0.00557 2.12538 R22 2.12710 0.00051 0.00000 0.00496 0.00496 2.13207 R23 2.87623 0.00034 0.00000 0.00617 0.00690 2.88313 R24 2.12109 -0.00002 0.00000 -0.00130 -0.00130 2.11979 R25 2.12835 -0.00018 0.00000 -0.00116 -0.00116 2.12719 A1 1.88667 -0.00114 0.00000 -0.00982 -0.01447 1.87219 A2 2.20221 -0.00015 0.00000 -0.00072 -0.00065 2.20156 A3 2.09054 0.00026 0.00000 0.02094 0.02128 2.11182 A4 1.54891 -0.00007 0.00000 -0.01472 -0.01413 1.53478 A5 1.86430 -0.00004 0.00000 0.00612 0.00416 1.86846 A6 1.87651 0.00007 0.00000 -0.00071 -0.00195 1.87457 A7 1.77600 -0.00010 0.00000 -0.03474 -0.03312 1.74288 A8 2.20165 -0.00001 0.00000 -0.00537 -0.00491 2.19674 A9 1.87123 -0.00025 0.00000 -0.00774 -0.00893 1.86230 A10 1.87594 0.00004 0.00000 0.00709 0.00567 1.88161 A11 2.10164 0.00032 0.00000 0.01455 0.01509 2.11673 A12 1.55512 -0.00010 0.00000 -0.00404 -0.00371 1.55141 A13 1.73270 -0.00001 0.00000 -0.00420 -0.00243 1.73027 A14 1.89929 0.00080 0.00000 0.01330 0.01032 1.90961 A15 2.03012 -0.00063 0.00000 -0.00661 -0.00540 2.02472 A16 2.35377 -0.00016 0.00000 -0.00652 -0.00535 2.34842 A17 1.90050 0.00069 0.00000 0.01111 0.00627 1.90677 A18 2.02913 -0.00055 0.00000 -0.00791 -0.00623 2.02290 A19 2.35332 -0.00014 0.00000 -0.00201 -0.00042 2.35291 A20 1.67081 -0.00016 0.00000 0.01535 0.01519 1.68600 A21 1.71419 -0.00003 0.00000 -0.00081 -0.00005 1.71414 A22 1.66648 0.00014 0.00000 -0.02129 -0.02201 1.64447 A23 2.09831 -0.00003 0.00000 -0.00673 -0.00701 2.09130 A24 2.09610 -0.00007 0.00000 -0.00073 -0.00063 2.09547 A25 2.02317 0.00013 0.00000 0.00977 0.01003 2.03320 A26 2.06342 -0.00005 0.00000 -0.00083 -0.00086 2.06256 A27 2.10596 0.00010 0.00000 0.00105 0.00107 2.10703 A28 2.09910 -0.00003 0.00000 0.00071 0.00065 2.09974 A29 2.06374 0.00048 0.00000 0.00245 0.00243 2.06617 A30 2.09981 -0.00035 0.00000 -0.00132 -0.00139 2.09842 A31 2.10772 -0.00013 0.00000 -0.00260 -0.00260 2.10512 A32 1.70405 -0.00058 0.00000 -0.01808 -0.01815 1.68589 A33 1.71228 0.00000 0.00000 -0.01321 -0.01259 1.69970 A34 1.63822 0.00050 0.00000 0.03393 0.03326 1.67147 A35 2.09133 0.00014 0.00000 0.00466 0.00425 2.09558 A36 2.08994 0.00034 0.00000 0.00439 0.00447 2.09441 A37 2.03466 -0.00043 0.00000 -0.00980 -0.00940 2.02526 A38 1.91679 0.00040 0.00000 0.01336 0.01344 1.93023 A39 1.87285 0.00036 0.00000 0.00559 0.00559 1.87845 A40 1.98753 -0.00077 0.00000 -0.01166 -0.01188 1.97564 A41 1.85986 -0.00019 0.00000 -0.00548 -0.00556 1.85430 A42 1.91877 0.00013 0.00000 0.00093 0.00089 1.91966 A43 1.90314 0.00011 0.00000 -0.00250 -0.00226 1.90088 A44 1.97933 0.00012 0.00000 0.00234 0.00215 1.98147 A45 1.92361 -0.00011 0.00000 -0.00359 -0.00354 1.92007 A46 1.87808 -0.00021 0.00000 -0.00619 -0.00613 1.87195 A47 1.91766 0.00005 0.00000 0.00530 0.00523 1.92289 A48 1.90476 0.00010 0.00000 -0.00061 -0.00042 1.90434 A49 1.85581 0.00004 0.00000 0.00254 0.00250 1.85830 D1 0.04930 -0.00050 0.00000 -0.13972 -0.13891 -0.08961 D2 -3.08782 -0.00065 0.00000 -0.17154 -0.17060 3.02477 D3 -0.07114 0.00070 0.00000 0.17268 0.17147 0.10033 D4 3.05114 0.00090 0.00000 0.22427 0.22255 -3.00949 D5 -0.07355 0.00033 0.00000 0.10265 0.10239 0.02884 D6 2.57867 0.00053 0.00000 0.10984 0.10922 2.68789 D7 -1.85564 0.00044 0.00000 0.10481 0.10507 -1.75057 D8 -2.68711 0.00011 0.00000 0.04526 0.04540 -2.64171 D9 -0.03489 0.00031 0.00000 0.05245 0.05223 0.01734 D10 1.81400 0.00021 0.00000 0.04742 0.04807 1.86207 D11 1.70103 0.00022 0.00000 0.08221 0.08183 1.78286 D12 -1.92994 0.00042 0.00000 0.08940 0.08866 -1.84128 D13 -0.08106 0.00032 0.00000 0.08437 0.08450 0.00345 D14 -2.58756 -0.00064 0.00000 -0.18501 -0.18578 -2.77334 D15 0.57846 -0.00089 0.00000 -0.25020 -0.25049 0.32798 D16 0.06636 -0.00057 0.00000 -0.13945 -0.13989 -0.07353 D17 -3.05080 -0.00082 0.00000 -0.20464 -0.20460 3.02779 D18 2.03135 -0.00055 0.00000 -0.15247 -0.15412 1.87723 D19 -1.08581 -0.00081 0.00000 -0.21766 -0.21883 -1.30464 D20 -2.97627 -0.00043 0.00000 -0.08356 -0.08367 -3.05993 D21 -0.85199 -0.00050 0.00000 -0.08711 -0.08734 -0.93933 D22 1.19401 -0.00035 0.00000 -0.08174 -0.08162 1.11239 D23 1.07724 -0.00025 0.00000 -0.07701 -0.07728 0.99996 D24 -3.08167 -0.00033 0.00000 -0.08056 -0.08095 3.12057 D25 -1.03566 -0.00017 0.00000 -0.07519 -0.07523 -1.11089 D26 -0.87856 -0.00019 0.00000 -0.06877 -0.06746 -0.94602 D27 1.24572 -0.00026 0.00000 -0.07232 -0.07113 1.17459 D28 -2.99146 -0.00011 0.00000 -0.06694 -0.06541 -3.05688 D29 -0.00745 0.00010 0.00000 0.05131 0.05156 0.04411 D30 3.12848 0.00029 0.00000 0.09157 0.09155 -3.06316 D31 2.67835 0.00019 0.00000 0.05182 0.05173 2.73008 D32 -0.46891 0.00038 0.00000 0.09207 0.09172 -0.37719 D33 -1.95649 0.00013 0.00000 0.04758 0.04899 -1.90750 D34 1.17944 0.00032 0.00000 0.08784 0.08899 1.26842 D35 -0.93054 -0.00009 0.00000 -0.07731 -0.07702 -1.00756 D36 -3.05517 -0.00009 0.00000 -0.07438 -0.07422 -3.12939 D37 1.17633 0.00026 0.00000 -0.06903 -0.06907 1.10726 D38 3.12131 -0.00005 0.00000 -0.07159 -0.07158 3.04973 D39 0.99668 -0.00005 0.00000 -0.06866 -0.06878 0.92791 D40 -1.05500 0.00030 0.00000 -0.06331 -0.06363 -1.11863 D41 1.01478 -0.00036 0.00000 -0.08531 -0.08606 0.92872 D42 -1.10985 -0.00035 0.00000 -0.08239 -0.08325 -1.19311 D43 3.12165 -0.00001 0.00000 -0.07704 -0.07810 3.04354 D44 -1.16829 0.00000 0.00000 0.03576 0.03679 -1.13149 D45 1.79036 0.00014 0.00000 0.04157 0.04222 1.83258 D46 -2.96570 0.00013 0.00000 0.02878 0.02918 -2.93652 D47 -0.00705 0.00027 0.00000 0.03459 0.03461 0.02756 D48 0.57247 0.00005 0.00000 0.01992 0.02002 0.59249 D49 -2.75207 0.00019 0.00000 0.02573 0.02544 -2.72662 D50 -0.95755 0.00005 0.00000 0.00021 -0.00012 -0.95766 D51 -2.97251 -0.00012 0.00000 -0.00327 -0.00369 -2.97620 D52 1.20279 -0.00003 0.00000 0.00327 0.00269 1.20547 D53 -2.70076 0.00017 0.00000 -0.00476 -0.00451 -2.70527 D54 1.56746 0.00000 0.00000 -0.00825 -0.00808 1.55938 D55 -0.54043 0.00009 0.00000 -0.00171 -0.00171 -0.54214 D56 0.82100 0.00012 0.00000 -0.00975 -0.00974 0.81126 D57 -1.19397 -0.00005 0.00000 -0.01324 -0.01331 -1.20727 D58 2.98133 0.00004 0.00000 -0.00670 -0.00693 2.97440 D59 0.00752 -0.00021 0.00000 -0.02448 -0.02450 -0.01698 D60 2.98517 -0.00024 0.00000 -0.03475 -0.03510 2.95007 D61 -2.95188 -0.00036 0.00000 -0.03030 -0.02995 -2.98183 D62 0.02578 -0.00039 0.00000 -0.04058 -0.04055 -0.01477 D63 1.13113 0.00021 0.00000 0.03936 0.03844 1.16957 D64 2.94516 -0.00012 0.00000 0.01372 0.01338 2.95854 D65 -0.59517 -0.00010 0.00000 0.00939 0.00932 -0.58585 D66 -1.84575 0.00026 0.00000 0.04956 0.04897 -1.79678 D67 -0.03172 -0.00007 0.00000 0.02391 0.02391 -0.00781 D68 2.71113 -0.00005 0.00000 0.01958 0.01985 2.73098 D69 -1.18693 0.00024 0.00000 0.00544 0.00582 -1.18111 D70 0.97120 0.00031 0.00000 0.01136 0.01154 0.98274 D71 2.98782 0.00018 0.00000 0.00903 0.00925 2.99707 D72 0.57702 -0.00008 0.00000 0.00537 0.00548 0.58249 D73 2.73515 -0.00001 0.00000 0.01129 0.01120 2.74634 D74 -1.53142 -0.00014 0.00000 0.00895 0.00890 -1.52252 D75 -2.95074 0.00005 0.00000 0.00427 0.00447 -2.94627 D76 -0.79261 0.00013 0.00000 0.01019 0.01019 -0.78242 D77 1.22401 -0.00001 0.00000 0.00786 0.00789 1.23190 D78 -0.02089 -0.00003 0.00000 -0.00947 -0.00947 -0.03036 D79 -2.18227 -0.00002 0.00000 -0.01052 -0.01041 -2.19268 D80 2.07243 -0.00015 0.00000 -0.01623 -0.01615 2.05628 D81 2.13837 0.00003 0.00000 0.00030 0.00017 2.13854 D82 -0.02301 0.00004 0.00000 -0.00075 -0.00076 -0.02378 D83 -2.05149 -0.00009 0.00000 -0.00646 -0.00650 -2.05800 D84 -2.11175 -0.00006 0.00000 -0.00722 -0.00732 -2.11907 D85 2.01005 -0.00005 0.00000 -0.00827 -0.00825 2.00179 D86 -0.01843 -0.00018 0.00000 -0.01398 -0.01399 -0.03243 Item Value Threshold Converged? Maximum Force 0.002025 0.000450 NO RMS Force 0.000455 0.000300 NO Maximum Displacement 0.435682 0.001800 NO RMS Displacement 0.063259 0.001200 NO Predicted change in Energy=-1.822425D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.029159 -0.045858 -0.487636 2 6 0 -0.260560 0.684646 0.908698 3 1 0 0.130433 1.330127 1.699782 4 6 0 -0.216431 -0.717678 0.887401 5 1 0 0.193808 -1.357860 1.673574 6 6 0 -1.358401 -1.170920 0.033449 7 6 0 -1.440053 1.098253 0.091110 8 8 0 -1.825617 -2.259327 -0.265862 9 8 0 -1.996250 2.160244 -0.141490 10 6 0 1.347834 1.405748 -0.366354 11 6 0 0.944049 0.745918 -1.521535 12 6 0 0.966067 -0.644953 -1.525280 13 6 0 1.410341 -1.303385 -0.380605 14 1 0 1.161061 2.488290 -0.258758 15 1 0 0.462358 1.295461 -2.343177 16 1 0 0.489393 -1.204052 -2.343540 17 1 0 1.279408 -2.392949 -0.284741 18 6 0 2.435540 0.825844 0.489317 19 1 0 2.337963 1.185145 1.550610 20 1 0 3.419377 1.226826 0.109572 21 6 0 2.477302 -0.698924 0.456675 22 1 0 2.426132 -1.109725 1.499238 23 1 0 3.464720 -1.031516 0.030651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.368824 0.000000 3 H 3.367784 1.093315 0.000000 4 C 2.372351 1.403180 2.230199 0.000000 5 H 3.366565 2.227850 2.688862 1.093708 0.000000 6 C 1.409684 2.326895 3.353883 1.496248 2.265902 7 C 1.411022 1.493561 2.260093 2.330008 3.347565 8 O 2.233844 3.534964 4.535865 2.509218 2.941451 9 O 2.233335 2.508566 2.932944 3.536779 4.524142 10 C 3.677764 2.175471 2.399313 2.920234 3.623618 11 C 3.245893 2.713092 3.373449 3.048245 3.898393 12 C 3.225988 3.032605 3.873016 2.687865 3.367089 13 C 3.663740 2.899393 3.591875 2.144127 2.388006 14 H 4.080661 2.576255 2.497882 3.672791 4.411616 15 H 3.383759 3.386797 4.056710 3.866538 4.821464 16 H 3.336000 3.834926 4.785329 3.342712 4.030910 17 H 4.061603 3.642442 4.372616 2.533373 2.466766 18 C 4.652723 2.732173 2.651989 3.094168 3.346100 19 H 4.974090 2.723026 2.217310 3.253538 3.328572 20 H 5.626982 3.804536 3.654667 4.195856 4.419388 21 C 4.650421 3.100722 3.342179 2.728017 2.670091 22 H 4.992905 3.284329 3.356089 2.740654 2.252828 23 H 5.605608 4.194506 4.413709 3.792543 3.674855 6 7 8 9 10 6 C 0.000000 7 C 2.271374 0.000000 8 O 1.221682 3.398446 0.000000 9 O 3.396190 1.221180 4.424611 0.000000 10 C 3.758027 2.841855 4.849089 3.435509 0.000000 11 C 3.375428 2.899777 4.275425 3.542626 1.390274 12 C 2.847706 3.382439 3.462057 4.308053 2.386258 13 C 2.802663 3.757011 3.376154 4.864027 2.709892 14 H 4.452290 2.969916 5.608935 3.176473 1.103792 15 H 3.878988 3.095773 4.710263 3.411748 2.168884 16 H 3.010900 3.866638 3.284756 4.727148 3.384855 17 H 2.924489 4.441309 3.107956 5.610884 3.800189 18 C 4.311481 3.905508 5.314699 4.671113 1.500522 19 H 4.638526 4.051061 5.700820 4.753885 2.168818 20 H 5.346226 4.861165 6.309054 5.501210 2.133028 21 C 3.887740 4.325408 4.633792 5.342781 2.526404 22 H 4.058937 4.669623 4.744948 5.739525 3.312215 23 H 4.825136 5.347557 5.439035 6.327650 3.252549 11 12 13 14 15 11 C 0.000000 12 C 1.391049 0.000000 13 C 2.391400 1.393267 0.000000 14 H 2.162767 3.385160 3.801813 0.000000 15 H 1.099599 2.165152 3.391808 2.501165 0.000000 16 H 2.164437 1.099709 2.170513 4.293116 2.499659 17 H 3.390370 2.166243 1.101582 4.882742 4.302220 18 C 2.504887 2.895029 2.518216 2.224329 3.483820 19 H 3.402057 3.833073 3.283725 2.521328 4.323382 20 H 3.003170 3.492137 3.267792 2.612843 3.842479 21 C 2.889939 2.492968 1.484863 3.521742 3.984562 22 H 3.842532 3.390503 2.145494 4.199603 4.940190 23 H 3.452873 2.968774 2.112703 4.216590 4.479292 16 17 18 19 20 16 H 0.000000 17 H 2.505245 0.000000 18 C 3.991622 3.506627 0.000000 19 H 4.928476 4.158341 1.124704 0.000000 20 H 4.528988 4.223472 1.128241 1.802160 0.000000 21 C 3.471044 2.203264 1.525688 2.183076 2.171749 22 H 4.304277 2.478754 2.183221 2.297137 2.894335 23 H 3.810397 2.593947 2.172411 2.914350 2.260176 21 22 23 21 C 0.000000 22 H 1.121746 0.000000 23 H 1.125658 1.800424 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 2.109460 -0.015287 0.291560 2 6 0 0.277414 0.710401 -1.023092 3 1 0 -0.154940 1.366478 -1.783335 4 6 0 0.263713 -0.692653 -1.036010 5 1 0 -0.160527 -1.322079 -1.823437 6 6 0 1.444571 -1.141616 -0.234285 7 6 0 1.476154 1.129536 -0.236917 8 8 0 1.945004 -2.226540 0.020695 9 8 0 2.017683 2.197439 0.003106 10 6 0 -1.299632 1.364171 0.325309 11 6 0 -0.841282 0.685033 1.448495 12 6 0 -0.833755 -0.705653 1.417561 13 6 0 -1.304329 -1.345205 0.272691 14 1 0 -1.139711 2.452892 0.238878 15 1 0 -0.342478 1.224566 2.266552 16 1 0 -0.316654 -1.274181 2.204163 17 1 0 -1.153881 -2.428919 0.144579 18 6 0 -2.404499 0.781793 -0.506357 19 1 0 -2.352235 1.169284 -1.560909 20 1 0 -3.382505 1.151505 -0.082393 21 6 0 -2.412846 -0.743865 -0.511143 22 1 0 -2.390009 -1.127539 -1.564988 23 1 0 -3.377285 -1.108548 -0.059513 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2626108 0.8565575 0.6515444 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.7950488829 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\endo\JOH_endo_OST2_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999647 -0.022437 -0.001971 0.014103 Ang= -3.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.506038187738E-01 A.U. after 15 cycles NFock= 14 Conv=0.94D-08 -V/T= 0.9989 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 0.003081321 -0.000284749 0.006065779 2 6 -0.003149371 0.005827603 -0.001574400 3 1 -0.001335357 0.000199567 -0.000248851 4 6 -0.004039106 -0.003771927 -0.003126534 5 1 -0.001165462 -0.000542451 -0.000600144 6 6 -0.000303340 -0.003028349 0.001412549 7 6 0.000696996 0.001487939 0.000540675 8 8 0.002273157 0.001746459 -0.000225939 9 8 0.002342491 -0.000766949 -0.000608623 10 6 0.006286475 0.000536883 0.006773236 11 6 -0.000551972 0.005484022 -0.000251501 12 6 0.000596911 -0.007181003 -0.001271219 13 6 -0.002310963 -0.002518303 -0.002140396 14 1 0.000917770 -0.001313669 0.000592254 15 1 -0.000439874 0.000649378 -0.000723635 16 1 -0.000003633 -0.000765492 -0.000897137 17 1 -0.000017050 -0.001106913 -0.000691842 18 6 -0.003346128 0.001504020 -0.003525931 19 1 -0.000786053 -0.000317430 -0.002284964 20 1 -0.001927674 -0.000269261 0.000146136 21 6 0.002301965 0.003754640 0.001818619 22 1 0.000128546 0.000453547 0.000669918 23 1 0.000750352 0.000222437 0.000151951 ------------------------------------------------------------------- Cartesian Forces: Max 0.007181003 RMS 0.002463178 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007512509 RMS 0.001441777 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 13 14 20 32 36 38 39 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 --- -0.10602 0.00121 0.00403 0.00732 0.01159 Eigenvalues --- 0.01346 0.01521 0.01542 0.01768 0.02389 Eigenvalues --- 0.02456 0.02464 0.03302 0.03415 0.03950 Eigenvalues --- 0.04353 0.04464 0.04830 0.05045 0.05824 Eigenvalues --- 0.06888 0.07315 0.07354 0.07523 0.08500 Eigenvalues --- 0.08648 0.08931 0.09359 0.10084 0.10713 Eigenvalues --- 0.10920 0.12728 0.13425 0.14907 0.15714 Eigenvalues --- 0.15853 0.20459 0.22470 0.24974 0.26622 Eigenvalues --- 0.27489 0.29371 0.30967 0.34857 0.35219 Eigenvalues --- 0.35600 0.35658 0.35788 0.35825 0.35983 Eigenvalues --- 0.36143 0.36977 0.37040 0.37055 0.39081 Eigenvalues --- 0.41705 0.47141 0.51081 0.55379 0.57973 Eigenvalues --- 0.75325 1.10374 1.212051000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R6 R9 R4 D49 R12 1 0.58620 0.53002 -0.17049 -0.15629 -0.14261 D68 D8 D6 D31 R17 1 0.13643 -0.13615 0.12827 0.12124 -0.11878 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07066 -0.01102 0.00101 -0.10602 2 R2 0.06972 -0.00144 0.00009 0.00121 3 R3 -0.00122 -0.00711 -0.00036 0.00403 4 R4 0.00435 -0.17049 -0.00224 0.00732 5 R5 -0.00019 -0.02946 -0.00078 0.01159 6 R6 -0.49649 0.58620 0.00016 0.01346 7 R7 -0.00126 -0.00555 0.00040 0.01521 8 R8 0.00011 -0.02623 0.00070 0.01542 9 R9 -0.43305 0.53002 -0.00056 0.01768 10 R10 -0.00342 -0.01356 -0.00052 0.02389 11 R11 -0.00336 -0.01321 0.00054 0.02456 12 R12 0.00893 -0.14261 0.00012 0.02464 13 R13 -0.00254 -0.00161 0.00014 0.03302 14 R14 0.00595 -0.05182 0.00039 0.03415 15 R15 -0.10427 0.09054 -0.00054 0.03950 16 R16 -0.00303 0.00472 -0.00041 0.04353 17 R17 0.01200 -0.11878 0.00013 0.04464 18 R18 -0.00304 0.00721 -0.00005 0.04830 19 R19 -0.00231 0.00041 0.00070 0.05045 20 R20 0.01173 -0.03488 0.00044 0.05824 21 R21 -0.00430 -0.00012 0.00049 0.06888 22 R22 -0.00493 0.00359 0.00036 0.07315 23 R23 -0.09461 -0.01486 0.00025 0.07354 24 R24 -0.00399 0.00156 0.00112 0.07523 25 R25 -0.00466 0.00467 -0.00053 0.08500 26 A1 0.05582 -0.03419 0.00147 0.08648 27 A2 0.06245 0.02927 0.00120 0.08931 28 A3 -0.15210 0.00932 0.00115 0.09359 29 A4 0.03751 -0.07154 -0.00034 0.10084 30 A5 0.03577 0.02182 -0.00010 0.10713 31 A6 0.01088 -0.00573 -0.00015 0.10920 32 A7 0.04907 -0.04785 -0.00034 0.12728 33 A8 0.06667 0.03051 -0.00010 0.13425 34 A9 0.03710 0.02358 -0.00064 0.14907 35 A10 0.06608 -0.03252 0.00002 0.15714 36 A11 -0.15987 0.00824 -0.00016 0.15853 37 A12 0.00270 -0.05697 -0.00096 0.20459 38 A13 0.03032 -0.03681 0.00009 0.22470 39 A14 -0.07688 -0.00441 0.00022 0.24974 40 A15 0.07357 -0.00255 -0.00315 0.26622 41 A16 0.00659 0.00743 -0.00083 0.27489 42 A17 -0.07688 -0.00400 -0.00127 0.29371 43 A18 0.07381 -0.00922 -0.00800 0.30967 44 A19 0.00680 0.01385 -0.00695 0.34857 45 A20 0.01446 -0.03996 0.00024 0.35219 46 A21 0.02222 -0.02300 -0.00257 0.35600 47 A22 0.01109 -0.05329 0.00090 0.35658 48 A23 0.01967 0.01599 -0.00020 0.35788 49 A24 -0.06779 0.03350 -0.00159 0.35825 50 A25 0.02958 -0.00566 -0.00160 0.35983 51 A26 0.02334 0.01561 0.00439 0.36143 52 A27 -0.00463 0.00495 0.00540 0.36977 53 A28 -0.01863 -0.02808 -0.00102 0.37040 54 A29 0.02651 0.00711 0.00494 0.37055 55 A30 -0.01970 -0.02292 -0.00618 0.39081 56 A31 -0.00683 0.01139 -0.00281 0.41705 57 A32 -0.01258 -0.02090 -0.00446 0.47141 58 A33 0.07670 -0.05526 -0.00024 0.51081 59 A34 -0.01385 -0.04140 0.00535 0.55379 60 A35 0.02254 0.01714 0.00060 0.57973 61 A36 -0.07468 0.02767 0.00079 0.75325 62 A37 0.03272 0.00076 0.00059 1.10374 63 A38 -0.00053 0.00989 -0.00271 1.21205 64 A39 -0.00084 -0.01837 0.000001000.00000 65 A40 0.01887 0.01509 0.000001000.00000 66 A41 0.00153 0.00133 0.000001000.00000 67 A42 -0.01714 0.00274 0.000001000.00000 68 A43 -0.00257 -0.01246 0.000001000.00000 69 A44 0.02311 0.01142 0.000001000.00000 70 A45 -0.00345 0.00671 0.000001000.00000 71 A46 0.00017 -0.00629 0.000001000.00000 72 A47 -0.01760 0.00492 0.000001000.00000 73 A48 -0.00502 -0.01589 0.000001000.00000 74 A49 0.00204 -0.00237 0.000001000.00000 75 D1 -0.22727 0.02417 0.000001000.00000 76 D2 -0.12607 0.03888 0.000001000.00000 77 D3 0.22527 -0.02751 0.000001000.00000 78 D4 0.12714 -0.04419 0.000001000.00000 79 D5 0.00261 -0.00335 0.000001000.00000 80 D6 -0.16255 0.12827 0.000001000.00000 81 D7 -0.08639 0.08365 0.000001000.00000 82 D8 0.16385 -0.13615 0.000001000.00000 83 D9 -0.00130 -0.00453 0.000001000.00000 84 D10 0.07485 -0.04915 0.000001000.00000 85 D11 0.08915 -0.08901 0.000001000.00000 86 D12 -0.07601 0.04261 0.000001000.00000 87 D13 0.00015 -0.00200 0.000001000.00000 88 D14 -0.05110 -0.11261 0.000001000.00000 89 D15 0.07453 -0.09219 0.000001000.00000 90 D16 -0.13605 0.01819 0.000001000.00000 91 D17 -0.01042 0.03861 0.000001000.00000 92 D18 -0.09349 -0.00044 0.000001000.00000 93 D19 0.03214 0.01998 0.000001000.00000 94 D20 0.04558 0.01365 0.000001000.00000 95 D21 0.07439 0.01544 0.000001000.00000 96 D22 0.11039 -0.00472 0.000001000.00000 97 D23 -0.03686 0.00982 0.000001000.00000 98 D24 -0.00805 0.01161 0.000001000.00000 99 D25 0.02796 -0.00855 0.000001000.00000 100 D26 -0.09922 0.00715 0.000001000.00000 101 D27 -0.07041 0.00894 0.000001000.00000 102 D28 -0.03440 -0.01122 0.000001000.00000 103 D29 0.14041 -0.01023 0.000001000.00000 104 D30 0.01173 -0.02850 0.000001000.00000 105 D31 0.05713 0.12124 0.000001000.00000 106 D32 -0.07154 0.10297 0.000001000.00000 107 D33 0.04611 0.03238 0.000001000.00000 108 D34 -0.08256 0.01412 0.000001000.00000 109 D35 0.04493 -0.00550 0.000001000.00000 110 D36 0.00798 -0.00661 0.000001000.00000 111 D37 -0.03663 0.01077 0.000001000.00000 112 D38 -0.04240 -0.00880 0.000001000.00000 113 D39 -0.07935 -0.00991 0.000001000.00000 114 D40 -0.12396 0.00748 0.000001000.00000 115 D41 0.11720 -0.00430 0.000001000.00000 116 D42 0.08025 -0.00541 0.000001000.00000 117 D43 0.03564 0.01198 0.000001000.00000 118 D44 0.03116 -0.02592 0.000001000.00000 119 D45 0.02986 -0.07654 0.000001000.00000 120 D46 -0.00902 0.02181 0.000001000.00000 121 D47 -0.01032 -0.02882 0.000001000.00000 122 D48 0.03892 -0.10566 0.000001000.00000 123 D49 0.03762 -0.15629 0.000001000.00000 124 D50 -0.01483 0.00193 0.000001000.00000 125 D51 -0.01591 0.00553 0.000001000.00000 126 D52 -0.02381 0.02433 0.000001000.00000 127 D53 -0.02632 0.07471 0.000001000.00000 128 D54 -0.02739 0.07831 0.000001000.00000 129 D55 -0.03530 0.09711 0.000001000.00000 130 D56 0.02129 -0.05296 0.000001000.00000 131 D57 0.02021 -0.04936 0.000001000.00000 132 D58 0.01231 -0.03056 0.000001000.00000 133 D59 0.00296 0.00281 0.000001000.00000 134 D60 0.00220 -0.02440 0.000001000.00000 135 D61 0.00280 0.04975 0.000001000.00000 136 D62 0.00204 0.02254 0.000001000.00000 137 D63 -0.08015 0.05035 0.000001000.00000 138 D64 0.00825 -0.02364 0.000001000.00000 139 D65 -0.03936 0.10555 0.000001000.00000 140 D66 -0.07807 0.08123 0.000001000.00000 141 D67 0.01033 0.00724 0.000001000.00000 142 D68 -0.03728 0.13643 0.000001000.00000 143 D69 0.07238 -0.05894 0.000001000.00000 144 D70 0.06354 -0.03894 0.000001000.00000 145 D71 0.06426 -0.04174 0.000001000.00000 146 D72 0.03308 -0.10270 0.000001000.00000 147 D73 0.02424 -0.08270 0.000001000.00000 148 D74 0.02496 -0.08550 0.000001000.00000 149 D75 -0.01368 0.02482 0.000001000.00000 150 D76 -0.02252 0.04482 0.000001000.00000 151 D77 -0.02179 0.04202 0.000001000.00000 152 D78 -0.00040 0.00177 0.000001000.00000 153 D79 0.00071 -0.01924 0.000001000.00000 154 D80 0.01123 -0.00990 0.000001000.00000 155 D81 -0.00041 0.02789 0.000001000.00000 156 D82 0.00070 0.00688 0.000001000.00000 157 D83 0.01122 0.01621 0.000001000.00000 158 D84 -0.00962 0.02389 0.000001000.00000 159 D85 -0.00850 0.00288 0.000001000.00000 160 D86 0.00201 0.01222 0.000001000.00000 RFO step: Lambda0=9.601386674D-06 Lambda=-1.66975552D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01895204 RMS(Int)= 0.00053485 Iteration 2 RMS(Cart)= 0.00070650 RMS(Int)= 0.00012839 Iteration 3 RMS(Cart)= 0.00000074 RMS(Int)= 0.00012839 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66392 -0.00102 0.00000 -0.00158 -0.00154 2.66238 R2 2.66644 -0.00061 0.00000 -0.00249 -0.00252 2.66392 R3 2.06607 -0.00054 0.00000 -0.00102 -0.00102 2.06504 R4 2.65163 0.00528 0.00000 0.01167 0.01160 2.66322 R5 2.82242 -0.00526 0.00000 -0.01014 -0.01021 2.81221 R6 4.11104 0.00050 0.00000 -0.01352 -0.01359 4.09745 R7 2.06681 -0.00055 0.00000 -0.00145 -0.00145 2.06536 R8 2.82750 -0.00524 0.00000 -0.01354 -0.01347 2.81403 R9 4.05181 0.00190 0.00000 0.03077 0.03080 4.08261 R10 2.30865 -0.00237 0.00000 -0.00208 -0.00208 2.30657 R11 2.30770 -0.00162 0.00000 -0.00140 -0.00140 2.30630 R12 2.62724 0.00238 0.00000 0.00482 0.00480 2.63204 R13 2.08587 -0.00139 0.00000 -0.00322 -0.00322 2.08264 R14 2.83558 -0.00751 0.00000 -0.02104 -0.02102 2.81456 R15 2.62870 0.00691 0.00000 0.01343 0.01341 2.64211 R16 2.07794 0.00106 0.00000 0.00214 0.00214 2.08008 R17 2.63289 0.00020 0.00000 -0.00072 -0.00072 2.63218 R18 2.07815 0.00106 0.00000 0.00186 0.00186 2.08001 R19 2.08169 0.00104 0.00000 0.00173 0.00173 2.08342 R20 2.80598 0.00462 0.00000 0.01264 0.01269 2.81867 R21 2.12538 -0.00219 0.00000 -0.00491 -0.00491 2.12047 R22 2.13207 -0.00183 0.00000 -0.00387 -0.00387 2.12819 R23 2.88313 -0.00063 0.00000 -0.00560 -0.00551 2.87762 R24 2.11979 0.00045 0.00000 0.00133 0.00133 2.12112 R25 2.12719 0.00053 0.00000 0.00117 0.00117 2.12836 A1 1.87219 0.00406 0.00000 0.01365 0.01285 1.88504 A2 2.20156 0.00037 0.00000 0.00113 0.00110 2.20266 A3 2.11182 -0.00032 0.00000 -0.00835 -0.00823 2.10359 A4 1.53478 -0.00035 0.00000 0.01049 0.01048 1.54526 A5 1.86846 0.00004 0.00000 -0.00019 -0.00048 1.86797 A6 1.87457 -0.00016 0.00000 0.00165 0.00169 1.87625 A7 1.74288 0.00034 0.00000 0.00196 0.00211 1.74499 A8 2.19674 -0.00023 0.00000 0.00340 0.00343 2.20017 A9 1.86230 0.00102 0.00000 0.00535 0.00511 1.86741 A10 1.88161 -0.00022 0.00000 -0.00315 -0.00318 1.87843 A11 2.11673 -0.00083 0.00000 -0.01206 -0.01195 2.10478 A12 1.55141 0.00025 0.00000 -0.00297 -0.00295 1.54846 A13 1.73027 -0.00011 0.00000 0.01265 0.01287 1.74314 A14 1.90961 -0.00277 0.00000 -0.00721 -0.00771 1.90190 A15 2.02472 0.00217 0.00000 0.00474 0.00489 2.02961 A16 2.34842 0.00060 0.00000 0.00306 0.00322 2.35163 A17 1.90677 -0.00225 0.00000 -0.00413 -0.00486 1.90191 A18 2.02290 0.00210 0.00000 0.00510 0.00536 2.02827 A19 2.35291 0.00015 0.00000 -0.00024 0.00001 2.35292 A20 1.68600 0.00060 0.00000 0.00149 0.00149 1.68749 A21 1.71414 -0.00033 0.00000 -0.00154 -0.00150 1.71264 A22 1.64447 -0.00003 0.00000 0.00627 0.00619 1.65066 A23 2.09130 0.00017 0.00000 0.00288 0.00285 2.09416 A24 2.09547 0.00003 0.00000 -0.00093 -0.00096 2.09452 A25 2.03320 -0.00030 0.00000 -0.00432 -0.00428 2.02892 A26 2.06256 0.00014 0.00000 0.00182 0.00180 2.06436 A27 2.10703 -0.00015 0.00000 0.00006 0.00004 2.10707 A28 2.09974 0.00007 0.00000 0.00000 -0.00002 2.09972 A29 2.06617 -0.00170 0.00000 -0.00371 -0.00371 2.06246 A30 2.09842 0.00113 0.00000 0.00238 0.00237 2.10079 A31 2.10512 0.00057 0.00000 0.00253 0.00252 2.10764 A32 1.68589 0.00142 0.00000 0.00380 0.00383 1.68972 A33 1.69970 0.00030 0.00000 0.00586 0.00587 1.70557 A34 1.67147 -0.00163 0.00000 -0.01296 -0.01300 1.65848 A35 2.09558 -0.00051 0.00000 -0.00049 -0.00052 2.09506 A36 2.09441 -0.00095 0.00000 -0.00317 -0.00323 2.09119 A37 2.02526 0.00140 0.00000 0.00486 0.00493 2.03019 A38 1.93023 -0.00162 0.00000 -0.00911 -0.00911 1.92113 A39 1.87845 -0.00101 0.00000 -0.00368 -0.00368 1.87477 A40 1.97564 0.00264 0.00000 0.00728 0.00722 1.98286 A41 1.85430 0.00066 0.00000 0.00326 0.00323 1.85753 A42 1.91966 -0.00032 0.00000 -0.00023 -0.00020 1.91946 A43 1.90088 -0.00048 0.00000 0.00239 0.00241 1.90329 A44 1.98147 -0.00021 0.00000 0.00060 0.00056 1.98203 A45 1.92007 0.00051 0.00000 0.00155 0.00158 1.92165 A46 1.87195 0.00039 0.00000 0.00319 0.00319 1.87514 A47 1.92289 -0.00040 0.00000 -0.00356 -0.00356 1.91933 A48 1.90434 -0.00023 0.00000 -0.00163 -0.00161 1.90274 A49 1.85830 -0.00003 0.00000 -0.00004 -0.00005 1.85825 D1 -0.08961 0.00067 0.00000 0.05965 0.05976 -0.02985 D2 3.02477 0.00088 0.00000 0.07802 0.07817 3.10294 D3 0.10033 -0.00088 0.00000 -0.06893 -0.06916 0.03118 D4 -3.00949 -0.00073 0.00000 -0.08830 -0.08867 -3.09816 D5 0.02884 -0.00005 0.00000 -0.02329 -0.02333 0.00552 D6 2.68789 -0.00031 0.00000 -0.03364 -0.03382 2.65406 D7 -1.75057 -0.00009 0.00000 -0.01845 -0.01848 -1.76905 D8 -2.64171 -0.00015 0.00000 -0.00481 -0.00472 -2.64643 D9 0.01734 -0.00040 0.00000 -0.01516 -0.01522 0.00212 D10 1.86207 -0.00018 0.00000 0.00003 0.00012 1.86219 D11 1.78286 -0.00048 0.00000 -0.00762 -0.00760 1.77526 D12 -1.84128 -0.00073 0.00000 -0.01797 -0.01810 -1.85938 D13 0.00345 -0.00052 0.00000 -0.00278 -0.00275 0.00069 D14 -2.77334 0.00071 0.00000 0.06762 0.06745 -2.70589 D15 0.32798 0.00056 0.00000 0.09230 0.09223 0.42021 D16 -0.07353 0.00102 0.00000 0.05322 0.05299 -0.02054 D17 3.02779 0.00086 0.00000 0.07790 0.07777 3.10556 D18 1.87723 0.00099 0.00000 0.05574 0.05553 1.93276 D19 -1.30464 0.00083 0.00000 0.08042 0.08031 -1.22433 D20 -3.05993 0.00045 0.00000 0.00810 0.00809 -3.05184 D21 -0.93933 0.00070 0.00000 0.01109 0.01107 -0.92826 D22 1.11239 0.00034 0.00000 0.00769 0.00770 1.12010 D23 0.99996 0.00022 0.00000 0.00273 0.00267 1.00263 D24 3.12057 0.00047 0.00000 0.00572 0.00564 3.12621 D25 -1.11089 0.00010 0.00000 0.00232 0.00228 -1.10862 D26 -0.94602 0.00008 0.00000 0.00163 0.00181 -0.94421 D27 1.17459 0.00033 0.00000 0.00462 0.00478 1.17937 D28 -3.05688 -0.00003 0.00000 0.00122 0.00142 -3.05546 D29 0.04411 -0.00026 0.00000 -0.02731 -0.02714 0.01697 D30 -3.06316 -0.00054 0.00000 -0.05046 -0.05035 -3.11351 D31 2.73008 -0.00032 0.00000 -0.03220 -0.03213 2.69794 D32 -0.37719 -0.00061 0.00000 -0.05535 -0.05535 -0.43253 D33 -1.90750 -0.00027 0.00000 -0.03036 -0.03029 -1.93779 D34 1.26842 -0.00055 0.00000 -0.05351 -0.05350 1.21492 D35 -1.00756 -0.00073 0.00000 0.00224 0.00231 -1.00526 D36 -3.12939 -0.00059 0.00000 0.00063 0.00068 -3.12871 D37 1.10726 -0.00176 0.00000 -0.00284 -0.00282 1.10444 D38 3.04973 -0.00053 0.00000 0.00045 0.00047 3.05020 D39 0.92791 -0.00039 0.00000 -0.00116 -0.00116 0.92674 D40 -1.11863 -0.00156 0.00000 -0.00463 -0.00466 -1.12329 D41 0.92872 0.00027 0.00000 0.01227 0.01217 0.94089 D42 -1.19311 0.00042 0.00000 0.01066 0.01054 -1.18256 D43 3.04354 -0.00075 0.00000 0.00719 0.00704 3.05059 D44 -1.13149 -0.00040 0.00000 -0.01630 -0.01625 -1.14775 D45 1.83258 0.00001 0.00000 -0.00436 -0.00431 1.82827 D46 -2.93652 -0.00042 0.00000 -0.01613 -0.01614 -2.95265 D47 0.02756 -0.00001 0.00000 -0.00419 -0.00420 0.02336 D48 0.59249 -0.00007 0.00000 -0.00824 -0.00828 0.58421 D49 -2.72662 0.00034 0.00000 0.00370 0.00366 -2.72296 D50 -0.95766 0.00015 0.00000 -0.00218 -0.00218 -0.95984 D51 -2.97620 0.00079 0.00000 0.00088 0.00085 -2.97535 D52 1.20547 0.00044 0.00000 -0.00410 -0.00414 1.20134 D53 -2.70527 -0.00054 0.00000 -0.00752 -0.00747 -2.71275 D54 1.55938 0.00011 0.00000 -0.00446 -0.00445 1.55493 D55 -0.54214 -0.00024 0.00000 -0.00944 -0.00943 -0.55157 D56 0.81126 -0.00030 0.00000 -0.00141 -0.00141 0.80986 D57 -1.20727 0.00035 0.00000 0.00165 0.00162 -1.20565 D58 2.97440 0.00000 0.00000 -0.00333 -0.00336 2.97103 D59 -0.01698 0.00052 0.00000 0.01648 0.01646 -0.00052 D60 2.95007 0.00057 0.00000 0.02441 0.02442 2.97449 D61 -2.98183 0.00014 0.00000 0.00459 0.00457 -2.97726 D62 -0.01477 0.00019 0.00000 0.01252 0.01253 -0.00225 D63 1.16957 -0.00067 0.00000 -0.01717 -0.01715 1.15243 D64 2.95854 0.00044 0.00000 -0.00801 -0.00796 2.95058 D65 -0.58585 0.00059 0.00000 -0.00352 -0.00348 -0.58933 D66 -1.79678 -0.00078 0.00000 -0.02511 -0.02512 -1.82190 D67 -0.00781 0.00034 0.00000 -0.01595 -0.01593 -0.02375 D68 2.73098 0.00049 0.00000 -0.01146 -0.01145 2.71953 D69 -1.18111 -0.00023 0.00000 -0.00735 -0.00737 -1.18848 D70 0.98274 -0.00051 0.00000 -0.01039 -0.01043 0.97232 D71 2.99707 -0.00007 0.00000 -0.00788 -0.00791 2.98916 D72 0.58249 0.00025 0.00000 -0.01146 -0.01140 0.57109 D73 2.74634 -0.00003 0.00000 -0.01450 -0.01446 2.73189 D74 -1.52252 0.00040 0.00000 -0.01198 -0.01194 -1.53446 D75 -2.94627 0.00000 0.00000 -0.00824 -0.00821 -2.95448 D76 -0.78242 -0.00028 0.00000 -0.01128 -0.01127 -0.79369 D77 1.23190 0.00015 0.00000 -0.00877 -0.00875 1.22316 D78 -0.03036 0.00025 0.00000 0.01796 0.01799 -0.01238 D79 -2.19268 0.00003 0.00000 0.01822 0.01825 -2.17443 D80 2.05628 0.00044 0.00000 0.02125 0.02127 2.07755 D81 2.13854 -0.00019 0.00000 0.01116 0.01116 2.14971 D82 -0.02378 -0.00040 0.00000 0.01142 0.01143 -0.01235 D83 -2.05800 0.00001 0.00000 0.01445 0.01445 -2.04355 D84 -2.11907 0.00016 0.00000 0.01632 0.01632 -2.10275 D85 2.00179 -0.00005 0.00000 0.01658 0.01659 2.01838 D86 -0.03243 0.00035 0.00000 0.01961 0.01961 -0.01282 Item Value Threshold Converged? Maximum Force 0.007513 0.000450 NO RMS Force 0.001442 0.000300 NO Maximum Displacement 0.126989 0.001800 NO RMS Displacement 0.018910 0.001200 NO Predicted change in Energy=-8.963233D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.065479 -0.047421 -0.420436 2 6 0 -0.260428 0.687084 0.909271 3 1 0 0.119130 1.331119 1.706334 4 6 0 -0.221228 -0.721519 0.887524 5 1 0 0.190608 -1.365789 1.668438 6 6 0 -1.371496 -1.176195 0.058289 7 6 0 -1.435708 1.102911 0.096613 8 8 0 -1.819368 -2.264123 -0.266742 9 8 0 -1.948864 2.172774 -0.188940 10 6 0 1.345774 1.403756 -0.358769 11 6 0 0.940616 0.748932 -1.519366 12 6 0 0.975816 -0.648643 -1.538050 13 6 0 1.415191 -1.310710 -0.394044 14 1 0 1.164183 2.484731 -0.244253 15 1 0 0.457897 1.303389 -2.338614 16 1 0 0.519544 -1.205661 -2.370560 17 1 0 1.287686 -2.402165 -0.304782 18 6 0 2.429305 0.824977 0.483424 19 1 0 2.330329 1.187272 1.540811 20 1 0 3.407570 1.228953 0.098576 21 6 0 2.475196 -0.696875 0.457070 22 1 0 2.412279 -1.100443 1.502567 23 1 0 3.470762 -1.027000 0.046740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.359201 0.000000 3 H 3.346048 1.092774 0.000000 4 C 2.359328 1.409316 2.235982 0.000000 5 H 3.345357 2.234738 2.698121 1.092941 0.000000 6 C 1.408872 2.330333 3.350319 1.489120 2.251376 7 C 1.409686 1.488156 2.249623 2.330031 3.348136 8 O 2.235611 3.538775 4.536140 2.503200 2.931199 9 O 2.235276 2.502831 2.928660 3.538422 4.533059 10 C 3.707609 2.168278 2.403037 2.919852 3.621375 11 C 3.298246 2.710094 3.379189 3.050446 3.898288 12 C 3.295452 3.049893 3.896075 2.705852 3.378227 13 C 3.702925 2.915049 3.615331 2.160423 2.399263 14 H 4.107743 2.567425 2.495546 3.671556 4.408258 15 H 3.445507 3.382984 4.059204 3.869034 4.822076 16 H 3.439018 3.866282 4.818366 3.376129 4.055532 17 H 4.099013 3.662519 4.398582 2.554014 2.484200 18 C 4.667025 2.726724 2.662442 3.095201 3.348951 19 H 4.969314 2.713126 2.222047 3.252800 3.333589 20 H 5.643825 3.795399 3.661852 4.194633 4.421085 21 C 4.670068 3.098946 3.350294 2.730677 2.670992 22 H 4.985690 3.269651 3.348514 2.730791 2.243600 23 H 5.641612 4.195691 4.421359 3.798819 3.674791 6 7 8 9 10 6 C 0.000000 7 C 2.280332 0.000000 8 O 1.220583 3.408246 0.000000 9 O 3.407355 1.220441 4.439468 0.000000 10 C 3.770098 2.834524 4.845610 3.387458 0.000000 11 C 3.397200 2.895446 4.273766 3.485176 1.392815 12 C 2.887297 3.399341 3.469734 4.281851 2.395812 13 C 2.826362 3.767484 3.374548 4.847020 2.715583 14 H 4.463583 2.963959 5.608360 3.129128 1.102087 15 H 3.903864 3.091321 4.712295 3.342070 2.172138 16 H 3.078345 3.903775 3.319172 4.718721 3.396913 17 H 2.950605 4.456855 3.110351 5.605243 3.806748 18 C 4.316423 3.894252 5.306271 4.630010 1.489400 19 H 4.635445 4.034336 5.692044 4.719614 2.150492 20 H 5.350310 4.844918 6.297294 5.446544 2.119132 21 C 3.896897 4.320223 4.628547 5.312676 2.520682 22 H 4.050756 4.651718 4.731960 5.709178 3.297426 23 H 4.844569 5.349061 5.441895 6.298130 3.254010 11 12 13 14 15 11 C 0.000000 12 C 1.398143 0.000000 13 C 2.394514 1.392887 0.000000 14 H 2.165385 3.395207 3.806681 0.000000 15 H 1.100730 2.172457 3.395774 2.506144 0.000000 16 H 2.173078 1.100694 2.172519 4.307637 2.510010 17 H 3.394862 2.166346 1.102497 4.888831 4.307685 18 C 2.496627 2.893190 2.521812 2.210165 3.475518 19 H 3.389414 3.832059 3.289537 2.495946 4.309225 20 H 2.988982 3.480997 3.265293 2.593702 3.827010 21 C 2.889912 2.496191 1.491576 3.511869 3.985774 22 H 3.836412 3.393067 2.153027 4.178827 4.934844 23 H 3.465294 2.979844 2.121356 4.211560 4.494216 16 17 18 19 20 16 H 0.000000 17 H 2.507809 0.000000 18 C 3.989475 3.512693 0.000000 19 H 4.929898 4.168618 1.122105 0.000000 20 H 4.512723 4.223935 1.126191 1.800618 0.000000 21 C 3.475476 2.213281 1.522772 2.178415 2.169482 22 H 4.312149 2.495135 2.178574 2.289502 2.896184 23 H 3.819025 2.603933 2.169134 2.904451 2.257433 21 22 23 21 C 0.000000 22 H 1.122448 0.000000 23 H 1.126279 1.801447 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 2.142946 -0.001631 0.235961 2 6 0 0.279452 0.707062 -1.025377 3 1 0 -0.141085 1.354434 -1.798819 4 6 0 0.278115 -0.702250 -1.028147 5 1 0 -0.140188 -1.343671 -1.807968 6 6 0 1.464720 -1.140169 -0.242225 7 6 0 1.467575 1.140161 -0.240902 8 8 0 1.950842 -2.221141 0.049334 9 8 0 1.960787 2.218316 0.048583 10 6 0 -1.305705 1.358022 0.303140 11 6 0 -0.848223 0.694222 1.438927 12 6 0 -0.845947 -0.703908 1.433177 13 6 0 -1.302364 -1.357531 0.290989 14 1 0 -1.156276 2.445326 0.202953 15 1 0 -0.355556 1.247116 2.253295 16 1 0 -0.349973 -1.262859 2.241329 17 1 0 -1.148884 -2.443436 0.178059 18 6 0 -2.398753 0.765040 -0.516575 19 1 0 -2.341646 1.148238 -1.569674 20 1 0 -3.375151 1.135762 -0.095247 21 6 0 -2.403646 -0.757724 -0.516604 22 1 0 -2.361998 -1.141173 -1.570702 23 1 0 -3.377185 -1.121635 -0.082675 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2569654 0.8579679 0.6509095 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.5977262501 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\endo\JOH_endo_OST2_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.001985 0.001559 -0.003493 Ang= 0.49 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.514716460162E-01 A.U. after 15 cycles NFock= 14 Conv=0.41D-08 -V/T= 0.9989 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 -0.000724188 0.000073262 0.000558373 2 6 0.000058182 -0.001313227 0.000380278 3 1 0.000053580 -0.000043939 0.000008840 4 6 -0.000074840 0.001533146 0.000530904 5 1 0.000077126 -0.000038285 -0.000083812 6 6 0.000239871 0.000386924 -0.000284999 7 6 -0.000116389 -0.000658631 -0.000437543 8 8 0.000048133 0.000130211 -0.000164136 9 8 0.000093647 0.000137431 -0.000339716 10 6 -0.000642711 -0.000260371 -0.000803550 11 6 0.000278926 -0.000261894 0.000002875 12 6 0.000167083 0.000568197 0.000158326 13 6 0.000616704 0.000169921 0.000263589 14 1 -0.000114634 0.000145948 0.000039147 15 1 -0.000119793 -0.000095043 0.000130993 16 1 -0.000095822 0.000126885 0.000108047 17 1 0.000271861 0.000101472 -0.000147860 18 6 0.000562106 -0.000181785 0.000112766 19 1 0.000062291 0.000038659 0.000268895 20 1 0.000090221 -0.000005421 0.000038448 21 6 -0.000507017 -0.000494091 -0.000290926 22 1 -0.000080103 0.000040970 -0.000097783 23 1 -0.000144234 -0.000100338 0.000048844 ------------------------------------------------------------------- Cartesian Forces: Max 0.001533146 RMS 0.000379183 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001265355 RMS 0.000195588 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 12 13 20 32 36 38 39 41 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 --- -0.10505 0.00130 0.00353 0.00629 0.01161 Eigenvalues --- 0.01326 0.01510 0.01627 0.01779 0.02388 Eigenvalues --- 0.02455 0.02471 0.03339 0.03414 0.03940 Eigenvalues --- 0.04391 0.04450 0.04823 0.05029 0.05814 Eigenvalues --- 0.06862 0.07264 0.07335 0.07482 0.08514 Eigenvalues --- 0.08572 0.08887 0.09365 0.10031 0.10687 Eigenvalues --- 0.10936 0.12731 0.13478 0.14962 0.15747 Eigenvalues --- 0.15872 0.20466 0.22481 0.24988 0.26656 Eigenvalues --- 0.27504 0.29403 0.31150 0.34956 0.35212 Eigenvalues --- 0.35618 0.35660 0.35787 0.35828 0.35987 Eigenvalues --- 0.36198 0.37012 0.37072 0.37163 0.39150 Eigenvalues --- 0.41716 0.47290 0.51113 0.55436 0.58056 Eigenvalues --- 0.75369 1.10374 1.212051000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R6 R9 R4 D49 R12 1 0.58473 0.53782 -0.16812 -0.15382 -0.14306 D8 D68 D6 D31 R17 1 -0.13757 0.13282 0.12319 0.12055 -0.11990 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07057 -0.01016 0.00054 -0.10505 2 R2 0.07026 -0.00094 0.00000 0.00130 3 R3 -0.00098 -0.00701 -0.00034 0.00353 4 R4 0.00284 -0.16812 -0.00060 0.00629 5 R5 0.00056 -0.03023 0.00014 0.01161 6 R6 -0.49094 0.58473 0.00009 0.01326 7 R7 -0.00100 -0.00583 -0.00001 0.01510 8 R8 0.00050 -0.02753 -0.00005 0.01627 9 R9 -0.42890 0.53782 0.00008 0.01779 10 R10 -0.00279 -0.01357 0.00004 0.02388 11 R11 -0.00278 -0.01337 -0.00005 0.02455 12 R12 0.00712 -0.14306 0.00003 0.02471 13 R13 -0.00200 -0.00219 -0.00014 0.03339 14 R14 0.00580 -0.05442 -0.00005 0.03414 15 R15 -0.10388 0.09172 0.00002 0.03940 16 R16 -0.00266 0.00483 -0.00020 0.04391 17 R17 0.01054 -0.11990 -0.00006 0.04450 18 R18 -0.00266 0.00734 0.00000 0.04823 19 R19 -0.00203 0.00054 0.00001 0.05029 20 R20 0.00981 -0.03273 -0.00003 0.05814 21 R21 -0.00340 -0.00103 -0.00001 0.06862 22 R22 -0.00399 0.00339 0.00012 0.07264 23 R23 -0.09683 -0.01622 -0.00006 0.07335 24 R24 -0.00344 0.00178 0.00027 0.07482 25 R25 -0.00400 0.00480 0.00020 0.08514 26 A1 0.06197 -0.03334 -0.00001 0.08572 27 A2 0.06279 0.02930 0.00018 0.08887 28 A3 -0.15437 0.00963 0.00000 0.09365 29 A4 0.03503 -0.06856 -0.00002 0.10031 30 A5 0.03835 0.02168 -0.00003 0.10687 31 A6 0.01028 -0.00506 0.00011 0.10936 32 A7 0.04701 -0.04809 -0.00005 0.12731 33 A8 0.06802 0.03027 -0.00009 0.13478 34 A9 0.03889 0.02437 0.00012 0.14962 35 A10 0.06606 -0.03378 -0.00006 0.15747 36 A11 -0.16163 0.00869 0.00005 0.15872 37 A12 0.00115 -0.05657 0.00011 0.20466 38 A13 0.02762 -0.03617 -0.00001 0.22481 39 A14 -0.07387 -0.00614 0.00007 0.24988 40 A15 0.07061 -0.00171 0.00046 0.26656 41 A16 0.00432 0.00802 0.00021 0.27504 42 A17 -0.07363 -0.00571 0.00030 0.29403 43 A18 0.07065 -0.00818 0.00083 0.31150 44 A19 0.00445 0.01416 0.00072 0.34956 45 A20 0.01283 -0.03902 0.00005 0.35212 46 A21 0.02046 -0.02296 0.00034 0.35618 47 A22 0.00998 -0.05296 -0.00008 0.35660 48 A23 0.02069 0.01630 0.00002 0.35787 49 A24 -0.06743 0.03340 0.00011 0.35828 50 A25 0.02965 -0.00561 0.00021 0.35987 51 A26 0.02371 0.01568 -0.00049 0.36198 52 A27 -0.00462 0.00541 -0.00027 0.37012 53 A28 -0.01929 -0.02775 -0.00017 0.37072 54 A29 0.02720 0.00677 -0.00086 0.37163 55 A30 -0.02051 -0.02237 0.00059 0.39150 56 A31 -0.00699 0.01193 -0.00015 0.41716 57 A32 -0.01543 -0.02058 0.00065 0.47290 58 A33 0.07502 -0.05698 0.00001 0.51113 59 A34 -0.01422 -0.04288 -0.00087 0.55436 60 A35 0.02377 0.01749 0.00020 0.58056 61 A36 -0.07433 0.02713 -0.00076 0.75369 62 A37 0.03293 0.00169 0.00017 1.10374 63 A38 0.00003 0.00885 -0.00014 1.21205 64 A39 -0.00102 -0.01910 0.000001000.00000 65 A40 0.01958 0.01624 0.000001000.00000 66 A41 0.00120 0.00210 0.000001000.00000 67 A42 -0.01750 0.00290 0.000001000.00000 68 A43 -0.00298 -0.01267 0.000001000.00000 69 A44 0.02424 0.01109 0.000001000.00000 70 A45 -0.00353 0.00737 0.000001000.00000 71 A46 -0.00029 -0.00600 0.000001000.00000 72 A47 -0.01779 0.00478 0.000001000.00000 73 A48 -0.00537 -0.01656 0.000001000.00000 74 A49 0.00184 -0.00216 0.000001000.00000 75 D1 -0.23426 0.02289 0.000001000.00000 76 D2 -0.13249 0.03925 0.000001000.00000 77 D3 0.23353 -0.02619 0.000001000.00000 78 D4 0.13358 -0.04482 0.000001000.00000 79 D5 0.00353 -0.00919 0.000001000.00000 80 D6 -0.15864 0.12319 0.000001000.00000 81 D7 -0.08375 0.07873 0.000001000.00000 82 D8 0.16112 -0.13757 0.000001000.00000 83 D9 -0.00105 -0.00519 0.000001000.00000 84 D10 0.07384 -0.04966 0.000001000.00000 85 D11 0.08774 -0.09039 0.000001000.00000 86 D12 -0.07443 0.04199 0.000001000.00000 87 D13 0.00046 -0.00248 0.000001000.00000 88 D14 -0.06420 -0.10703 0.000001000.00000 89 D15 0.06269 -0.08375 0.000001000.00000 90 D16 -0.14210 0.01894 0.000001000.00000 91 D17 -0.01521 0.04222 0.000001000.00000 92 D18 -0.10004 0.00092 0.000001000.00000 93 D19 0.02685 0.02420 0.000001000.00000 94 D20 0.04590 0.01442 0.000001000.00000 95 D21 0.07502 0.01674 0.000001000.00000 96 D22 0.11073 -0.00348 0.000001000.00000 97 D23 -0.03670 0.01012 0.000001000.00000 98 D24 -0.00759 0.01243 0.000001000.00000 99 D25 0.02813 -0.00778 0.000001000.00000 100 D26 -0.10110 0.00762 0.000001000.00000 101 D27 -0.07198 0.00994 0.000001000.00000 102 D28 -0.03626 -0.01028 0.000001000.00000 103 D29 0.14419 -0.01010 0.000001000.00000 104 D30 0.01538 -0.03065 0.000001000.00000 105 D31 0.06642 0.12055 0.000001000.00000 106 D32 -0.06239 0.09999 0.000001000.00000 107 D33 0.04897 0.03364 0.000001000.00000 108 D34 -0.07984 0.01308 0.000001000.00000 109 D35 0.04441 -0.00526 0.000001000.00000 110 D36 0.00663 -0.00578 0.000001000.00000 111 D37 -0.03697 0.01066 0.000001000.00000 112 D38 -0.04323 -0.00865 0.000001000.00000 113 D39 -0.08101 -0.00917 0.000001000.00000 114 D40 -0.12460 0.00727 0.000001000.00000 115 D41 0.11894 -0.00397 0.000001000.00000 116 D42 0.08116 -0.00448 0.000001000.00000 117 D43 0.03757 0.01196 0.000001000.00000 118 D44 0.03046 -0.02710 0.000001000.00000 119 D45 0.02728 -0.07517 0.000001000.00000 120 D46 -0.00705 0.02009 0.000001000.00000 121 D47 -0.01023 -0.02798 0.000001000.00000 122 D48 0.03559 -0.10575 0.000001000.00000 123 D49 0.03241 -0.15382 0.000001000.00000 124 D50 -0.01429 0.00277 0.000001000.00000 125 D51 -0.01516 0.00624 0.000001000.00000 126 D52 -0.02292 0.02530 0.000001000.00000 127 D53 -0.02264 0.07403 0.000001000.00000 128 D54 -0.02352 0.07750 0.000001000.00000 129 D55 -0.03128 0.09656 0.000001000.00000 130 D56 0.01938 -0.05167 0.000001000.00000 131 D57 0.01850 -0.04820 0.000001000.00000 132 D58 0.01074 -0.02914 0.000001000.00000 133 D59 0.00219 0.00340 0.000001000.00000 134 D60 -0.00034 -0.02001 0.000001000.00000 135 D61 0.00394 0.04802 0.000001000.00000 136 D62 0.00141 0.02462 0.000001000.00000 137 D63 -0.07783 0.04917 0.000001000.00000 138 D64 0.00745 -0.02655 0.000001000.00000 139 D65 -0.03548 0.10590 0.000001000.00000 140 D66 -0.07396 0.07609 0.000001000.00000 141 D67 0.01132 0.00037 0.000001000.00000 142 D68 -0.03161 0.13282 0.000001000.00000 143 D69 0.07218 -0.05933 0.000001000.00000 144 D70 0.06384 -0.03925 0.000001000.00000 145 D71 0.06402 -0.04128 0.000001000.00000 146 D72 0.03080 -0.10374 0.000001000.00000 147 D73 0.02247 -0.08366 0.000001000.00000 148 D74 0.02264 -0.08570 0.000001000.00000 149 D75 -0.01144 0.02718 0.000001000.00000 150 D76 -0.01978 0.04726 0.000001000.00000 151 D77 -0.01960 0.04522 0.000001000.00000 152 D78 -0.00151 0.00326 0.000001000.00000 153 D79 -0.00090 -0.01819 0.000001000.00000 154 D80 0.01003 -0.00875 0.000001000.00000 155 D81 -0.00064 0.02900 0.000001000.00000 156 D82 -0.00003 0.00755 0.000001000.00000 157 D83 0.01090 0.01699 0.000001000.00000 158 D84 -0.01080 0.02586 0.000001000.00000 159 D85 -0.01019 0.00441 0.000001000.00000 160 D86 0.00074 0.01385 0.000001000.00000 RFO step: Lambda0=2.802807220D-06 Lambda=-1.07078816D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00958809 RMS(Int)= 0.00012003 Iteration 2 RMS(Cart)= 0.00015282 RMS(Int)= 0.00003047 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00003047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66238 -0.00023 0.00000 0.00016 0.00017 2.66255 R2 2.66392 -0.00043 0.00000 -0.00102 -0.00102 2.66290 R3 2.06504 0.00000 0.00000 0.00040 0.00040 2.06544 R4 2.66322 -0.00127 0.00000 -0.00337 -0.00338 2.65984 R5 2.81221 0.00049 0.00000 0.00395 0.00394 2.81614 R6 4.09745 0.00009 0.00000 -0.01078 -0.01078 4.08667 R7 2.06536 -0.00001 0.00000 0.00001 0.00001 2.06537 R8 2.81403 0.00022 0.00000 0.00087 0.00088 2.81491 R9 4.08261 0.00037 0.00000 0.00556 0.00556 4.08817 R10 2.30657 -0.00009 0.00000 0.00003 0.00003 2.30660 R11 2.30630 0.00016 0.00000 0.00043 0.00043 2.30673 R12 2.63204 -0.00043 0.00000 -0.00017 -0.00018 2.63186 R13 2.08264 0.00017 0.00000 0.00091 0.00091 2.08355 R14 2.81456 0.00071 0.00000 0.00461 0.00462 2.81918 R15 2.64211 -0.00067 0.00000 -0.00288 -0.00289 2.63921 R16 2.08008 -0.00009 0.00000 -0.00029 -0.00029 2.07979 R17 2.63218 -0.00011 0.00000 -0.00013 -0.00013 2.63204 R18 2.08001 -0.00011 0.00000 -0.00046 -0.00046 2.07955 R19 2.08342 -0.00014 0.00000 -0.00054 -0.00054 2.08288 R20 2.81867 -0.00086 0.00000 -0.00438 -0.00437 2.81430 R21 2.12047 0.00026 0.00000 0.00119 0.00119 2.12166 R22 2.12819 0.00006 0.00000 0.00015 0.00015 2.12834 R23 2.87762 -0.00002 0.00000 0.00095 0.00097 2.87859 R24 2.12112 -0.00010 0.00000 -0.00025 -0.00025 2.12087 R25 2.12836 -0.00012 0.00000 -0.00068 -0.00068 2.12768 A1 1.88504 -0.00050 0.00000 -0.00145 -0.00167 1.88338 A2 2.20266 0.00001 0.00000 -0.00191 -0.00190 2.20077 A3 2.10359 0.00004 0.00000 -0.00178 -0.00177 2.10182 A4 1.54526 -0.00003 0.00000 0.00248 0.00248 1.54774 A5 1.86797 0.00000 0.00000 -0.00054 -0.00061 1.86736 A6 1.87625 0.00003 0.00000 0.00122 0.00120 1.87745 A7 1.74499 -0.00009 0.00000 0.00496 0.00501 1.75000 A8 2.20017 0.00013 0.00000 0.00111 0.00113 2.20130 A9 1.86741 -0.00010 0.00000 0.00017 0.00012 1.86753 A10 1.87843 0.00007 0.00000 -0.00060 -0.00062 1.87781 A11 2.10478 0.00000 0.00000 -0.00136 -0.00132 2.10345 A12 1.54846 -0.00013 0.00000 -0.00117 -0.00118 1.54728 A13 1.74314 0.00002 0.00000 0.00204 0.00207 1.74521 A14 1.90190 0.00037 0.00000 0.00176 0.00163 1.90352 A15 2.02961 -0.00031 0.00000 -0.00171 -0.00165 2.02796 A16 2.35163 -0.00006 0.00000 -0.00003 0.00003 2.35166 A17 1.90191 0.00024 0.00000 0.00124 0.00107 1.90298 A18 2.02827 -0.00018 0.00000 -0.00057 -0.00050 2.02777 A19 2.35292 -0.00006 0.00000 -0.00057 -0.00050 2.35242 A20 1.68749 0.00005 0.00000 -0.00142 -0.00141 1.68608 A21 1.71264 -0.00005 0.00000 -0.00101 -0.00100 1.71164 A22 1.65066 -0.00003 0.00000 0.00577 0.00575 1.65641 A23 2.09416 -0.00004 0.00000 -0.00004 -0.00006 2.09410 A24 2.09452 0.00002 0.00000 -0.00105 -0.00105 2.09347 A25 2.02892 0.00003 0.00000 -0.00015 -0.00014 2.02879 A26 2.06436 -0.00007 0.00000 -0.00121 -0.00121 2.06315 A27 2.10707 0.00005 0.00000 0.00019 0.00018 2.10725 A28 2.09972 0.00000 0.00000 0.00006 0.00005 2.09977 A29 2.06246 0.00015 0.00000 0.00140 0.00141 2.06387 A30 2.10079 -0.00016 0.00000 -0.00120 -0.00121 2.09958 A31 2.10764 0.00000 0.00000 -0.00046 -0.00046 2.10718 A32 1.68972 -0.00015 0.00000 -0.00056 -0.00055 1.68918 A33 1.70557 0.00013 0.00000 0.00494 0.00494 1.71051 A34 1.65848 0.00006 0.00000 -0.00383 -0.00385 1.65463 A35 2.09506 0.00001 0.00000 -0.00111 -0.00113 2.09393 A36 2.09119 0.00016 0.00000 0.00209 0.00209 2.09327 A37 2.03019 -0.00019 0.00000 -0.00118 -0.00116 2.02903 A38 1.92113 0.00015 0.00000 0.00056 0.00057 1.92170 A39 1.87477 0.00014 0.00000 0.00117 0.00117 1.87594 A40 1.98286 -0.00031 0.00000 -0.00132 -0.00134 1.98152 A41 1.85753 -0.00007 0.00000 0.00021 0.00021 1.85774 A42 1.91946 0.00003 0.00000 -0.00079 -0.00078 1.91868 A43 1.90329 0.00008 0.00000 0.00032 0.00032 1.90361 A44 1.98203 0.00004 0.00000 -0.00002 -0.00004 1.98200 A45 1.92165 -0.00004 0.00000 -0.00006 -0.00005 1.92159 A46 1.87514 -0.00009 0.00000 -0.00055 -0.00054 1.87460 A47 1.91933 0.00001 0.00000 0.00008 0.00008 1.91941 A48 1.90274 0.00006 0.00000 0.00117 0.00118 1.90391 A49 1.85825 0.00001 0.00000 -0.00066 -0.00066 1.85758 D1 -0.02985 0.00027 0.00000 0.03098 0.03098 0.00113 D2 3.10294 0.00020 0.00000 0.03225 0.03225 3.13519 D3 0.03118 -0.00030 0.00000 -0.03462 -0.03460 -0.00342 D4 -3.09816 -0.00026 0.00000 -0.04152 -0.04149 -3.13966 D5 0.00552 0.00002 0.00000 -0.01443 -0.01442 -0.00891 D6 2.65406 0.00007 0.00000 -0.01504 -0.01503 2.63904 D7 -1.76905 0.00008 0.00000 -0.01291 -0.01290 -1.78195 D8 -2.64643 -0.00009 0.00000 -0.00518 -0.00518 -2.65160 D9 0.00212 -0.00004 0.00000 -0.00579 -0.00578 -0.00366 D10 1.86219 -0.00003 0.00000 -0.00367 -0.00365 1.85854 D11 1.77526 0.00001 0.00000 -0.01105 -0.01106 1.76419 D12 -1.85938 0.00005 0.00000 -0.01166 -0.01167 -1.87105 D13 0.00069 0.00006 0.00000 -0.00954 -0.00954 -0.00885 D14 -2.70589 0.00011 0.00000 0.03370 0.03372 -2.67217 D15 0.42021 0.00006 0.00000 0.04244 0.04245 0.46265 D16 -0.02054 0.00020 0.00000 0.02502 0.02504 0.00450 D17 3.10556 0.00015 0.00000 0.03375 0.03376 3.13932 D18 1.93276 0.00019 0.00000 0.02817 0.02817 1.96093 D19 -1.22433 0.00014 0.00000 0.03690 0.03689 -1.18743 D20 -3.05184 0.00002 0.00000 0.00880 0.00881 -3.04303 D21 -0.92826 -0.00002 0.00000 0.00819 0.00819 -0.92007 D22 1.12010 0.00000 0.00000 0.00904 0.00905 1.12915 D23 1.00263 0.00002 0.00000 0.00965 0.00964 1.01227 D24 3.12621 -0.00002 0.00000 0.00904 0.00902 3.13524 D25 -1.10862 -0.00001 0.00000 0.00989 0.00988 -1.09873 D26 -0.94421 0.00005 0.00000 0.00783 0.00788 -0.93633 D27 1.17937 0.00001 0.00000 0.00721 0.00726 1.18663 D28 -3.05546 0.00002 0.00000 0.00806 0.00812 -3.04734 D29 0.01697 -0.00013 0.00000 -0.01526 -0.01527 0.00170 D30 -3.11351 -0.00005 0.00000 -0.01686 -0.01686 -3.13037 D31 2.69794 -0.00004 0.00000 -0.01502 -0.01503 2.68291 D32 -0.43253 0.00004 0.00000 -0.01662 -0.01663 -0.44916 D33 -1.93779 -0.00019 0.00000 -0.01547 -0.01546 -1.95325 D34 1.21492 -0.00010 0.00000 -0.01707 -0.01706 1.19787 D35 -1.00526 0.00008 0.00000 0.00920 0.00920 -0.99605 D36 -3.12871 0.00008 0.00000 0.00938 0.00939 -3.11932 D37 1.10444 0.00023 0.00000 0.01050 0.01051 1.11495 D38 3.05020 -0.00003 0.00000 0.00859 0.00858 3.05878 D39 0.92674 -0.00003 0.00000 0.00877 0.00876 0.93551 D40 -1.12329 0.00013 0.00000 0.00989 0.00988 -1.11341 D41 0.94089 0.00000 0.00000 0.01003 0.00999 0.95088 D42 -1.18256 0.00000 0.00000 0.01021 0.01017 -1.17239 D43 3.05059 0.00015 0.00000 0.01134 0.01129 3.06188 D44 -1.14775 0.00000 0.00000 -0.00406 -0.00404 -1.15179 D45 1.82827 -0.00010 0.00000 -0.01061 -0.01060 1.81767 D46 -2.95265 0.00004 0.00000 -0.00197 -0.00196 -2.95462 D47 0.02336 -0.00006 0.00000 -0.00852 -0.00852 0.01484 D48 0.58421 0.00001 0.00000 0.00163 0.00164 0.58584 D49 -2.72296 -0.00010 0.00000 -0.00492 -0.00492 -2.72788 D50 -0.95984 0.00007 0.00000 -0.00353 -0.00353 -0.96337 D51 -2.97535 0.00000 0.00000 -0.00472 -0.00472 -2.98007 D52 1.20134 -0.00001 0.00000 -0.00510 -0.00510 1.19623 D53 -2.71275 0.00003 0.00000 -0.00514 -0.00514 -2.71788 D54 1.55493 -0.00004 0.00000 -0.00633 -0.00633 1.54860 D55 -0.55157 -0.00005 0.00000 -0.00671 -0.00671 -0.55828 D56 0.80986 0.00000 0.00000 -0.00170 -0.00170 0.80816 D57 -1.20565 -0.00007 0.00000 -0.00289 -0.00289 -1.20855 D58 2.97103 -0.00007 0.00000 -0.00327 -0.00327 2.96776 D59 -0.00052 -0.00004 0.00000 0.00046 0.00047 -0.00005 D60 2.97449 -0.00011 0.00000 -0.00134 -0.00135 2.97315 D61 -2.97726 0.00006 0.00000 0.00697 0.00698 -2.97028 D62 -0.00225 -0.00001 0.00000 0.00517 0.00517 0.00292 D63 1.15243 -0.00007 0.00000 -0.00359 -0.00361 1.14881 D64 2.95058 0.00000 0.00000 0.00162 0.00161 2.95219 D65 -0.58933 -0.00008 0.00000 0.00078 0.00078 -0.58855 D66 -1.82190 0.00002 0.00000 -0.00171 -0.00172 -1.82362 D67 -0.02375 0.00009 0.00000 0.00350 0.00350 -0.02025 D68 2.71953 0.00001 0.00000 0.00267 0.00267 2.72220 D69 -1.18848 0.00005 0.00000 -0.00381 -0.00381 -1.19229 D70 0.97232 0.00007 0.00000 -0.00377 -0.00377 0.96855 D71 2.98916 0.00001 0.00000 -0.00489 -0.00489 2.98427 D72 0.57109 -0.00006 0.00000 -0.00635 -0.00635 0.56474 D73 2.73189 -0.00004 0.00000 -0.00631 -0.00631 2.72557 D74 -1.53446 -0.00010 0.00000 -0.00743 -0.00743 -1.54189 D75 -2.95448 -0.00010 0.00000 -0.00718 -0.00718 -2.96166 D76 -0.79369 -0.00008 0.00000 -0.00714 -0.00714 -0.80083 D77 1.22316 -0.00014 0.00000 -0.00826 -0.00826 1.21490 D78 -0.01238 0.00004 0.00000 0.00837 0.00837 -0.00401 D79 -2.17443 0.00005 0.00000 0.00841 0.00841 -2.16603 D80 2.07755 0.00000 0.00000 0.00848 0.00848 2.08603 D81 2.14971 0.00003 0.00000 0.00754 0.00754 2.15724 D82 -0.01235 0.00004 0.00000 0.00757 0.00757 -0.00478 D83 -2.04355 -0.00001 0.00000 0.00765 0.00764 -2.03591 D84 -2.10275 0.00000 0.00000 0.00753 0.00753 -2.09522 D85 2.01838 0.00001 0.00000 0.00756 0.00756 2.02594 D86 -0.01282 -0.00004 0.00000 0.00764 0.00764 -0.00519 Item Value Threshold Converged? Maximum Force 0.001265 0.000450 NO RMS Force 0.000196 0.000300 YES Maximum Displacement 0.069079 0.001800 NO RMS Displacement 0.009597 0.001200 NO Predicted change in Energy=-5.301967D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.086008 -0.055865 -0.396018 2 6 0 -0.261171 0.689320 0.904288 3 1 0 0.110402 1.335962 1.703287 4 6 0 -0.218803 -0.717485 0.888832 5 1 0 0.198412 -1.358179 1.669839 6 6 0 -1.373194 -1.179011 0.068323 7 6 0 -1.439359 1.098525 0.088669 8 8 0 -1.811885 -2.269434 -0.260906 9 8 0 -1.938274 2.167366 -0.225495 10 6 0 1.345766 1.404699 -0.353772 11 6 0 0.940435 0.754350 -1.516707 12 6 0 0.976929 -0.641601 -1.539394 13 6 0 1.416615 -1.308231 -0.398246 14 1 0 1.165197 2.485947 -0.235630 15 1 0 0.451527 1.310470 -2.330938 16 1 0 0.519448 -1.195434 -2.373046 17 1 0 1.290494 -2.400063 -0.315366 18 6 0 2.433367 0.822077 0.484847 19 1 0 2.339413 1.182847 1.543881 20 1 0 3.411595 1.223456 0.096970 21 6 0 2.473862 -0.700406 0.456554 22 1 0 2.405356 -1.105218 1.501078 23 1 0 3.469190 -1.034736 0.050050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.361382 0.000000 3 H 3.341928 1.092983 0.000000 4 C 2.361151 1.407527 2.233463 0.000000 5 H 3.344004 2.233727 2.695786 1.092945 0.000000 6 C 1.408961 2.329397 3.346529 1.489584 2.250978 7 C 1.409146 1.490239 2.250584 2.329788 3.349297 8 O 2.234566 3.537883 4.533445 2.503668 2.932483 9 O 2.234650 2.504737 2.934026 3.538456 4.537311 10 C 3.729893 2.162575 2.400487 2.914722 3.611775 11 C 3.327424 2.703572 3.375735 3.049057 3.894542 12 C 3.321442 3.045624 3.895716 2.707733 3.379165 13 C 3.719783 2.915780 3.621380 2.163364 2.400727 14 H 4.129996 2.561603 2.488866 3.666312 4.398044 15 H 3.471293 3.370528 4.048702 3.863789 4.815805 16 H 3.463475 3.860387 4.815784 3.378358 4.058876 17 H 4.111268 3.665993 4.407432 2.561082 2.493833 18 C 4.687371 2.730218 2.672983 3.093131 3.339572 19 H 4.988183 2.723176 2.239943 3.253432 3.325141 20 H 5.665980 3.798194 3.672980 4.192146 4.411723 21 C 4.683452 3.100357 3.359625 2.727197 2.661278 22 H 4.987229 3.269081 3.356644 2.722387 2.227795 23 H 5.658390 4.197342 4.431123 3.795457 3.664194 6 7 8 9 10 6 C 0.000000 7 C 2.278588 0.000000 8 O 1.220600 3.406483 0.000000 9 O 3.406447 1.220670 4.438742 0.000000 10 C 3.774449 2.836621 4.845476 3.373876 0.000000 11 C 3.406330 2.891213 4.277332 3.456995 1.392718 12 C 2.897696 3.393682 3.473018 4.256177 2.393551 13 C 2.831504 3.766451 3.371347 4.833725 2.714219 14 H 4.468527 2.968808 5.610464 3.119797 1.102570 15 H 3.909421 3.078128 4.714211 3.298229 2.172033 16 H 3.089118 3.893484 3.324113 4.686235 3.394254 17 H 2.955236 4.455947 3.105605 5.594142 3.805357 18 C 4.320619 3.902741 5.304314 4.628783 1.491847 19 H 4.641023 4.050170 5.692871 4.732714 2.153519 20 H 5.354145 4.852570 6.293894 5.442063 2.122184 21 C 3.896104 4.322592 4.619981 5.306247 2.522042 22 H 4.041741 4.651152 4.716471 5.705960 3.295888 23 H 4.844567 5.352210 5.432395 6.290473 3.259270 11 12 13 14 15 11 C 0.000000 12 C 1.396612 0.000000 13 C 2.394147 1.392817 0.000000 14 H 2.165665 3.393642 3.805974 0.000000 15 H 1.100579 2.170984 3.394744 2.506270 0.000000 16 H 2.170762 1.100453 2.171973 4.305591 2.507178 17 H 3.393535 2.165353 1.102212 4.888266 4.305165 18 C 2.497929 2.891560 2.520288 2.212646 3.477767 19 H 3.392337 3.832958 3.290727 2.498702 4.312149 20 H 2.988418 3.476165 3.261077 2.598231 3.829401 21 C 2.891621 2.495612 1.489264 3.513484 3.987929 22 H 3.835493 3.391138 2.150873 4.177393 4.933289 23 H 3.471333 2.981988 2.118687 4.217250 4.502819 16 17 18 19 20 16 H 0.000000 17 H 2.505931 0.000000 18 C 3.987605 3.511222 0.000000 19 H 4.930600 4.170644 1.122736 0.000000 20 H 4.507386 4.218884 1.126270 1.801326 0.000000 21 C 3.474396 2.210215 1.523284 2.178761 2.170228 22 H 4.309713 2.493793 2.178985 2.289415 2.899442 23 H 3.820759 2.596991 2.170191 2.902688 2.259414 21 22 23 21 C 0.000000 22 H 1.122317 0.000000 23 H 1.125921 1.800609 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 2.162923 0.000376 0.209215 2 6 0 0.277413 0.701674 -1.027375 3 1 0 -0.137682 1.343514 -1.808624 4 6 0 0.276945 -0.705847 -1.023412 5 1 0 -0.145324 -1.352236 -1.796975 6 6 0 1.469363 -1.139598 -0.243118 7 6 0 1.467842 1.138988 -0.244786 8 8 0 1.949962 -2.219175 0.062500 9 8 0 1.944627 2.219563 0.063549 10 6 0 -1.309982 1.358730 0.286088 11 6 0 -0.849737 0.711212 1.430011 12 6 0 -0.844430 -0.685346 1.441120 13 6 0 -1.299582 -1.355380 0.308059 14 1 0 -1.165056 2.445791 0.172269 15 1 0 -0.352320 1.274923 2.233802 16 1 0 -0.345159 -1.232154 2.255200 17 1 0 -1.144038 -2.442273 0.211405 18 6 0 -2.405521 0.750959 -0.523859 19 1 0 -2.355191 1.123005 -1.581962 20 1 0 -3.382600 1.119941 -0.102369 21 6 0 -2.400316 -0.772236 -0.508173 22 1 0 -2.352439 -1.166282 -1.557950 23 1 0 -3.372259 -1.139274 -0.074228 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2583832 0.8572464 0.6504502 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.5627965420 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\endo\JOH_endo_OST2_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.003176 -0.000235 -0.001158 Ang= 0.39 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.514877219512E-01 A.U. after 14 cycles NFock= 13 Conv=0.59D-08 -V/T= 0.9989 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 0.000764871 0.000178581 0.000004337 2 6 -0.000574276 0.000956630 -0.000071793 3 1 0.000217959 0.000124634 -0.000175869 4 6 -0.000458017 -0.000735580 -0.000178391 5 1 -0.000021623 -0.000081970 -0.000071161 6 6 0.000006375 -0.000281183 0.000084196 7 6 0.000078028 0.000149852 0.000016062 8 8 -0.000003477 -0.000000615 0.000104843 9 8 0.000081290 -0.000246593 0.000328192 10 6 0.000759791 0.000022245 0.000818625 11 6 -0.000111285 0.000626766 0.000041509 12 6 -0.000037983 -0.000780775 -0.000222041 13 6 -0.000533837 -0.000418543 -0.000398523 14 1 0.000035304 -0.000187740 0.000031617 15 1 0.000077016 0.000098522 -0.000097166 16 1 -0.000090695 -0.000131830 -0.000091947 17 1 -0.000049085 -0.000163254 -0.000027220 18 6 -0.000596188 0.000231562 -0.000355722 19 1 -0.000090355 -0.000029623 -0.000284205 20 1 -0.000203264 -0.000023327 0.000017678 21 6 0.000488985 0.000628907 0.000411568 22 1 0.000030147 0.000048817 0.000119043 23 1 0.000230317 0.000014517 -0.000003631 ------------------------------------------------------------------- Cartesian Forces: Max 0.000956630 RMS 0.000333189 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000959206 RMS 0.000188780 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 12 13 20 31 32 36 38 39 41 42 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 --- -0.10388 0.00126 0.00415 0.00768 0.01095 Eigenvalues --- 0.01312 0.01485 0.01626 0.01769 0.02381 Eigenvalues --- 0.02460 0.02486 0.03342 0.03424 0.03907 Eigenvalues --- 0.04392 0.04441 0.04821 0.05020 0.05795 Eigenvalues --- 0.06846 0.07210 0.07318 0.07439 0.08465 Eigenvalues --- 0.08556 0.08827 0.09349 0.09992 0.10667 Eigenvalues --- 0.10927 0.12717 0.13487 0.14972 0.15734 Eigenvalues --- 0.15861 0.20472 0.22490 0.24988 0.26689 Eigenvalues --- 0.27515 0.29411 0.31309 0.35017 0.35208 Eigenvalues --- 0.35628 0.35664 0.35787 0.35832 0.35990 Eigenvalues --- 0.36242 0.37018 0.37119 0.37291 0.39243 Eigenvalues --- 0.41811 0.47454 0.51218 0.55490 0.58046 Eigenvalues --- 0.75434 1.10376 1.212051000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R6 R9 R4 D49 R12 1 0.58297 0.54101 -0.16641 -0.15191 -0.14320 D8 D68 D6 R17 D31 1 -0.13709 0.13342 0.12332 -0.12093 0.12040 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07064 -0.00914 -0.00005 -0.10388 2 R2 0.07075 0.00001 0.00006 0.00126 3 R3 -0.00089 -0.00685 0.00013 0.00415 4 R4 0.00225 -0.16641 -0.00029 0.00768 5 R5 0.00054 -0.03002 -0.00006 0.01095 6 R6 -0.48757 0.58297 -0.00009 0.01312 7 R7 -0.00089 -0.00595 0.00003 0.01485 8 R8 0.00011 -0.02773 -0.00004 0.01626 9 R9 -0.42573 0.54101 0.00009 0.01769 10 R10 -0.00248 -0.01359 -0.00004 0.02381 11 R11 -0.00249 -0.01347 0.00005 0.02460 12 R12 0.00594 -0.14320 -0.00011 0.02486 13 R13 -0.00181 -0.00256 0.00006 0.03342 14 R14 0.00490 -0.05539 -0.00002 0.03424 15 R15 -0.10316 0.09222 -0.00002 0.03907 16 R16 -0.00235 0.00486 0.00002 0.04392 17 R17 0.00976 -0.12093 -0.00004 0.04441 18 R18 -0.00234 0.00735 0.00001 0.04821 19 R19 -0.00178 0.00048 -0.00004 0.05020 20 R20 0.00915 -0.03165 -0.00007 0.05795 21 R21 -0.00307 -0.00162 0.00004 0.06846 22 R22 -0.00355 0.00340 0.00006 0.07210 23 R23 -0.09841 -0.01737 0.00000 0.07318 24 R24 -0.00304 0.00183 0.00001 0.07439 25 R25 -0.00352 0.00470 -0.00007 0.08465 26 A1 0.06562 -0.03291 0.00008 0.08556 27 A2 0.06354 0.02915 0.00011 0.08827 28 A3 -0.15579 0.01081 -0.00002 0.09349 29 A4 0.03369 -0.06776 -0.00009 0.09992 30 A5 0.03942 0.02175 -0.00007 0.10667 31 A6 0.00989 -0.00470 -0.00002 0.10927 32 A7 0.04609 -0.04933 -0.00008 0.12717 33 A8 0.06892 0.03019 -0.00003 0.13487 34 A9 0.04031 0.02442 -0.00014 0.14972 35 A10 0.06641 -0.03481 0.00001 0.15734 36 A11 -0.16287 0.00863 -0.00005 0.15861 37 A12 -0.00010 -0.05664 -0.00012 0.20472 38 A13 0.02617 -0.03471 -0.00008 0.22490 39 A14 -0.07271 -0.00672 0.00007 0.24988 40 A15 0.06967 -0.00146 -0.00064 0.26689 41 A16 0.00396 0.00834 -0.00017 0.27515 42 A17 -0.07202 -0.00661 -0.00033 0.29411 43 A18 0.06920 -0.00779 -0.00093 0.31309 44 A19 0.00347 0.01451 -0.00059 0.35017 45 A20 0.01200 -0.03818 0.00010 0.35208 46 A21 0.01945 -0.02334 -0.00028 0.35628 47 A22 0.00901 -0.05211 0.00005 0.35664 48 A23 0.02154 0.01607 0.00000 0.35787 49 A24 -0.06717 0.03303 -0.00021 0.35832 50 A25 0.02952 -0.00512 -0.00019 0.35990 51 A26 0.02386 0.01594 0.00046 0.36242 52 A27 -0.00456 0.00529 0.00014 0.37018 53 A28 -0.01960 -0.02790 0.00014 0.37119 54 A29 0.02765 0.00644 0.00108 0.37291 55 A30 -0.02100 -0.02221 -0.00090 0.39243 56 A31 -0.00705 0.01194 -0.00007 0.41811 57 A32 -0.01685 -0.02081 -0.00067 0.47454 58 A33 0.07417 -0.05696 -0.00013 0.51218 59 A34 -0.01481 -0.04304 0.00083 0.55490 60 A35 0.02449 0.01759 -0.00004 0.58046 61 A36 -0.07430 0.02688 0.00017 0.75434 62 A37 0.03319 0.00205 -0.00021 1.10376 63 A38 -0.00001 0.00864 -0.00024 1.21205 64 A39 -0.00127 -0.01923 0.000001000.00000 65 A40 0.02036 0.01649 0.000001000.00000 66 A41 0.00109 0.00245 0.000001000.00000 67 A42 -0.01777 0.00287 0.000001000.00000 68 A43 -0.00316 -0.01285 0.000001000.00000 69 A44 0.02476 0.01115 0.000001000.00000 70 A45 -0.00348 0.00757 0.000001000.00000 71 A46 -0.00042 -0.00579 0.000001000.00000 72 A47 -0.01796 0.00451 0.000001000.00000 73 A48 -0.00559 -0.01680 0.000001000.00000 74 A49 0.00174 -0.00209 0.000001000.00000 75 D1 -0.23754 0.02119 0.000001000.00000 76 D2 -0.13496 0.03816 0.000001000.00000 77 D3 0.23705 -0.02408 0.000001000.00000 78 D4 0.13586 -0.04199 0.000001000.00000 79 D5 0.00384 -0.00891 0.000001000.00000 80 D6 -0.15652 0.12332 0.000001000.00000 81 D7 -0.08245 0.08008 0.000001000.00000 82 D8 0.15938 -0.13709 0.000001000.00000 83 D9 -0.00097 -0.00486 0.000001000.00000 84 D10 0.07310 -0.04810 0.000001000.00000 85 D11 0.08652 -0.08870 0.000001000.00000 86 D12 -0.07384 0.04353 0.000001000.00000 87 D13 0.00023 0.00028 0.000001000.00000 88 D14 -0.07135 -0.10741 0.000001000.00000 89 D15 0.05680 -0.08490 0.000001000.00000 90 D16 -0.14541 0.01806 0.000001000.00000 91 D17 -0.01727 0.04057 0.000001000.00000 92 D18 -0.10341 -0.00002 0.000001000.00000 93 D19 0.02474 0.02249 0.000001000.00000 94 D20 0.04594 0.01277 0.000001000.00000 95 D21 0.07541 0.01510 0.000001000.00000 96 D22 0.11080 -0.00476 0.000001000.00000 97 D23 -0.03710 0.00846 0.000001000.00000 98 D24 -0.00763 0.01079 0.000001000.00000 99 D25 0.02776 -0.00907 0.000001000.00000 100 D26 -0.10253 0.00646 0.000001000.00000 101 D27 -0.07305 0.00879 0.000001000.00000 102 D28 -0.03767 -0.01107 0.000001000.00000 103 D29 0.14669 -0.00987 0.000001000.00000 104 D30 0.01683 -0.03122 0.000001000.00000 105 D31 0.07146 0.12040 0.000001000.00000 106 D32 -0.05840 0.09905 0.000001000.00000 107 D33 0.05105 0.03438 0.000001000.00000 108 D34 -0.07882 0.01304 0.000001000.00000 109 D35 0.04374 -0.00699 0.000001000.00000 110 D36 0.00562 -0.00734 0.000001000.00000 111 D37 -0.03779 0.00881 0.000001000.00000 112 D38 -0.04431 -0.01017 0.000001000.00000 113 D39 -0.08243 -0.01052 0.000001000.00000 114 D40 -0.12584 0.00562 0.000001000.00000 115 D41 0.11953 -0.00545 0.000001000.00000 116 D42 0.08141 -0.00579 0.000001000.00000 117 D43 0.03800 0.01035 0.000001000.00000 118 D44 0.02977 -0.02829 0.000001000.00000 119 D45 0.02593 -0.07478 0.000001000.00000 120 D46 -0.00617 0.01889 0.000001000.00000 121 D47 -0.01001 -0.02761 0.000001000.00000 122 D48 0.03318 -0.10542 0.000001000.00000 123 D49 0.02935 -0.15191 0.000001000.00000 124 D50 -0.01398 0.00183 0.000001000.00000 125 D51 -0.01456 0.00509 0.000001000.00000 126 D52 -0.02244 0.02428 0.000001000.00000 127 D53 -0.02039 0.07145 0.000001000.00000 128 D54 -0.02097 0.07472 0.000001000.00000 129 D55 -0.02885 0.09390 0.000001000.00000 130 D56 0.01825 -0.05265 0.000001000.00000 131 D57 0.01767 -0.04938 0.000001000.00000 132 D58 0.00979 -0.03020 0.000001000.00000 133 D59 0.00202 0.00495 0.000001000.00000 134 D60 -0.00126 -0.01928 0.000001000.00000 135 D61 0.00433 0.04787 0.000001000.00000 136 D62 0.00105 0.02364 0.000001000.00000 137 D63 -0.07718 0.04838 0.000001000.00000 138 D64 0.00645 -0.02737 0.000001000.00000 139 D65 -0.03345 0.10565 0.000001000.00000 140 D66 -0.07250 0.07616 0.000001000.00000 141 D67 0.01113 0.00040 0.000001000.00000 142 D68 -0.02878 0.13342 0.000001000.00000 143 D69 0.07217 -0.06058 0.000001000.00000 144 D70 0.06403 -0.04066 0.000001000.00000 145 D71 0.06404 -0.04240 0.000001000.00000 146 D72 0.02912 -0.10561 0.000001000.00000 147 D73 0.02098 -0.08569 0.000001000.00000 148 D74 0.02100 -0.08743 0.000001000.00000 149 D75 -0.01010 0.02581 0.000001000.00000 150 D76 -0.01825 0.04573 0.000001000.00000 151 D77 -0.01823 0.04399 0.000001000.00000 152 D78 -0.00189 0.00664 0.000001000.00000 153 D79 -0.00160 -0.01491 0.000001000.00000 154 D80 0.00970 -0.00525 0.000001000.00000 155 D81 -0.00071 0.03218 0.000001000.00000 156 D82 -0.00042 0.01062 0.000001000.00000 157 D83 0.01089 0.02029 0.000001000.00000 158 D84 -0.01126 0.02935 0.000001000.00000 159 D85 -0.01097 0.00779 0.000001000.00000 160 D86 0.00033 0.01746 0.000001000.00000 RFO step: Lambda0=2.441886789D-08 Lambda=-3.54744226D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00697805 RMS(Int)= 0.00002542 Iteration 2 RMS(Cart)= 0.00003333 RMS(Int)= 0.00000581 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000581 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66255 0.00001 0.00000 -0.00015 -0.00015 2.66240 R2 2.66290 -0.00011 0.00000 -0.00028 -0.00028 2.66262 R3 2.06544 0.00002 0.00000 -0.00004 -0.00004 2.06539 R4 2.65984 0.00082 0.00000 0.00194 0.00194 2.66178 R5 2.81614 -0.00066 0.00000 -0.00219 -0.00219 2.81395 R6 4.08667 -0.00010 0.00000 -0.00182 -0.00182 4.08485 R7 2.06537 -0.00001 0.00000 -0.00002 -0.00002 2.06535 R8 2.81491 -0.00040 0.00000 -0.00081 -0.00081 2.81410 R9 4.08817 0.00002 0.00000 -0.00103 -0.00103 4.08714 R10 2.30660 -0.00003 0.00000 -0.00002 -0.00002 2.30658 R11 2.30673 -0.00033 0.00000 -0.00026 -0.00026 2.30647 R12 2.63186 0.00027 0.00000 0.00095 0.00096 2.63281 R13 2.08355 -0.00019 0.00000 -0.00044 -0.00044 2.08311 R14 2.81918 -0.00094 0.00000 -0.00326 -0.00326 2.81592 R15 2.63921 0.00086 0.00000 0.00137 0.00138 2.64059 R16 2.07979 0.00009 0.00000 0.00013 0.00013 2.07992 R17 2.63204 0.00012 0.00000 0.00059 0.00059 2.63263 R18 2.07955 0.00017 0.00000 0.00040 0.00040 2.07995 R19 2.08288 0.00017 0.00000 0.00034 0.00034 2.08322 R20 2.81430 0.00096 0.00000 0.00276 0.00276 2.81706 R21 2.12166 -0.00027 0.00000 -0.00067 -0.00067 2.12099 R22 2.12834 -0.00019 0.00000 -0.00041 -0.00041 2.12793 R23 2.87859 -0.00003 0.00000 -0.00057 -0.00057 2.87802 R24 2.12087 0.00009 0.00000 0.00029 0.00029 2.12116 R25 2.12768 0.00020 0.00000 0.00043 0.00043 2.12811 A1 1.88338 0.00046 0.00000 0.00105 0.00103 1.88440 A2 2.20077 0.00005 0.00000 0.00064 0.00064 2.20141 A3 2.10182 0.00002 0.00000 0.00165 0.00164 2.10346 A4 1.54774 -0.00010 0.00000 -0.00126 -0.00125 1.54649 A5 1.86736 -0.00004 0.00000 0.00010 0.00009 1.86745 A6 1.87745 0.00001 0.00000 0.00049 0.00047 1.87793 A7 1.75000 0.00005 0.00000 -0.00407 -0.00405 1.74595 A8 2.20130 -0.00006 0.00000 0.00034 0.00035 2.20165 A9 1.86753 0.00009 0.00000 0.00000 0.00000 1.86752 A10 1.87781 -0.00004 0.00000 -0.00055 -0.00057 1.87724 A11 2.10345 -0.00002 0.00000 -0.00019 -0.00019 2.10326 A12 1.54728 0.00004 0.00000 -0.00128 -0.00128 1.54601 A13 1.74521 -0.00005 0.00000 0.00176 0.00177 1.74698 A14 1.90352 -0.00037 0.00000 -0.00085 -0.00087 1.90266 A15 2.02796 0.00024 0.00000 0.00059 0.00059 2.02856 A16 2.35166 0.00013 0.00000 0.00026 0.00027 2.35193 A17 1.90298 -0.00014 0.00000 -0.00025 -0.00027 1.90271 A18 2.02777 0.00019 0.00000 0.00059 0.00060 2.02836 A19 2.35242 -0.00005 0.00000 -0.00035 -0.00034 2.35208 A20 1.68608 0.00005 0.00000 0.00250 0.00250 1.68858 A21 1.71164 -0.00002 0.00000 -0.00083 -0.00083 1.71081 A22 1.65641 -0.00002 0.00000 -0.00002 -0.00002 1.65639 A23 2.09410 0.00000 0.00000 -0.00017 -0.00017 2.09393 A24 2.09347 0.00004 0.00000 -0.00074 -0.00074 2.09272 A25 2.02879 -0.00004 0.00000 0.00024 0.00024 2.02903 A26 2.06315 0.00007 0.00000 0.00005 0.00005 2.06320 A27 2.10725 -0.00007 0.00000 -0.00006 -0.00006 2.10718 A28 2.09977 0.00002 0.00000 0.00046 0.00046 2.10023 A29 2.06387 -0.00022 0.00000 -0.00071 -0.00071 2.06316 A30 2.09958 0.00017 0.00000 0.00071 0.00071 2.10029 A31 2.10718 0.00005 0.00000 0.00000 0.00000 2.10717 A32 1.68918 0.00015 0.00000 -0.00118 -0.00118 1.68800 A33 1.71051 0.00001 0.00000 0.00083 0.00084 1.71135 A34 1.65463 -0.00020 0.00000 0.00014 0.00013 1.65476 A35 2.09393 -0.00005 0.00000 -0.00016 -0.00016 2.09377 A36 2.09327 -0.00014 0.00000 0.00013 0.00013 2.09340 A37 2.02903 0.00020 0.00000 0.00013 0.00013 2.02917 A38 1.92170 -0.00021 0.00000 -0.00054 -0.00054 1.92115 A39 1.87594 -0.00015 0.00000 -0.00075 -0.00074 1.87520 A40 1.98152 0.00039 0.00000 0.00053 0.00052 1.98204 A41 1.85774 0.00008 0.00000 0.00020 0.00020 1.85793 A42 1.91868 -0.00004 0.00000 0.00029 0.00029 1.91897 A43 1.90361 -0.00009 0.00000 0.00024 0.00024 1.90386 A44 1.98200 -0.00011 0.00000 0.00001 0.00001 1.98200 A45 1.92159 0.00008 0.00000 -0.00044 -0.00044 1.92115 A46 1.87460 0.00011 0.00000 0.00118 0.00118 1.87578 A47 1.91941 -0.00003 0.00000 -0.00077 -0.00077 1.91864 A48 1.90391 -0.00002 0.00000 0.00000 0.00001 1.90392 A49 1.85758 -0.00002 0.00000 0.00007 0.00007 1.85765 D1 0.00113 -0.00011 0.00000 -0.00957 -0.00956 -0.00843 D2 3.13519 -0.00008 0.00000 -0.00987 -0.00987 3.12532 D3 -0.00342 0.00013 0.00000 0.01193 0.01193 0.00851 D4 -3.13966 0.00012 0.00000 0.01398 0.01398 -3.12568 D5 -0.00891 0.00004 0.00000 0.00886 0.00886 -0.00005 D6 2.63904 0.00008 0.00000 0.00909 0.00909 2.64813 D7 -1.78195 0.00004 0.00000 0.01084 0.01085 -1.77110 D8 -2.65160 -0.00001 0.00000 0.00355 0.00355 -2.64805 D9 -0.00366 0.00003 0.00000 0.00378 0.00379 0.00012 D10 1.85854 -0.00001 0.00000 0.00554 0.00554 1.86408 D11 1.76419 -0.00006 0.00000 0.00789 0.00789 1.77208 D12 -1.87105 -0.00002 0.00000 0.00813 0.00813 -1.86293 D13 -0.00885 -0.00006 0.00000 0.00988 0.00988 0.00103 D14 -2.67217 -0.00016 0.00000 -0.01445 -0.01445 -2.68662 D15 0.46265 -0.00014 0.00000 -0.01704 -0.01704 0.44561 D16 0.00450 -0.00010 0.00000 -0.00981 -0.00981 -0.00531 D17 3.13932 -0.00008 0.00000 -0.01241 -0.01240 3.12692 D18 1.96093 -0.00008 0.00000 -0.01088 -0.01089 1.95003 D19 -1.18743 -0.00006 0.00000 -0.01348 -0.01349 -1.20092 D20 -3.04303 0.00002 0.00000 -0.00862 -0.00862 -3.05165 D21 -0.92007 0.00003 0.00000 -0.00839 -0.00839 -0.92846 D22 1.12915 -0.00002 0.00000 -0.00828 -0.00828 1.12086 D23 1.01227 0.00001 0.00000 -0.00893 -0.00893 1.00334 D24 3.13524 0.00001 0.00000 -0.00870 -0.00870 3.12654 D25 -1.09873 -0.00004 0.00000 -0.00859 -0.00860 -1.10733 D26 -0.93633 0.00003 0.00000 -0.00752 -0.00751 -0.94384 D27 1.18663 0.00003 0.00000 -0.00728 -0.00727 1.17935 D28 -3.04734 -0.00002 0.00000 -0.00718 -0.00717 -3.05451 D29 0.00170 0.00005 0.00000 0.00341 0.00340 0.00510 D30 -3.13037 0.00001 0.00000 0.00379 0.00379 -3.12658 D31 2.68291 0.00007 0.00000 0.00380 0.00380 2.68671 D32 -0.44916 0.00003 0.00000 0.00419 0.00419 -0.44497 D33 -1.95325 0.00009 0.00000 0.00331 0.00332 -1.94993 D34 1.19787 0.00004 0.00000 0.00370 0.00371 1.20157 D35 -0.99605 -0.00008 0.00000 -0.00913 -0.00912 -1.00517 D36 -3.11932 -0.00007 0.00000 -0.00886 -0.00886 -3.12818 D37 1.11495 -0.00024 0.00000 -0.00917 -0.00917 1.10578 D38 3.05878 -0.00003 0.00000 -0.00888 -0.00888 3.04989 D39 0.93551 -0.00002 0.00000 -0.00862 -0.00862 0.92688 D40 -1.11341 -0.00019 0.00000 -0.00893 -0.00893 -1.12234 D41 0.95088 -0.00002 0.00000 -0.00858 -0.00858 0.94230 D42 -1.17239 -0.00001 0.00000 -0.00832 -0.00832 -1.18071 D43 3.06188 -0.00017 0.00000 -0.00862 -0.00863 3.05325 D44 -1.15179 0.00000 0.00000 0.00150 0.00151 -1.15028 D45 1.81767 0.00006 0.00000 0.00445 0.00446 1.82213 D46 -2.95462 0.00000 0.00000 0.00098 0.00098 -2.95364 D47 0.01484 0.00005 0.00000 0.00393 0.00393 0.01878 D48 0.58584 0.00001 0.00000 0.00283 0.00282 0.58867 D49 -2.72788 0.00007 0.00000 0.00578 0.00578 -2.72211 D50 -0.96337 0.00000 0.00000 -0.00438 -0.00438 -0.96775 D51 -2.98007 0.00009 0.00000 -0.00392 -0.00392 -2.98400 D52 1.19623 0.00006 0.00000 -0.00403 -0.00404 1.19219 D53 -2.71788 -0.00005 0.00000 -0.00715 -0.00714 -2.72503 D54 1.54860 0.00004 0.00000 -0.00669 -0.00669 1.54191 D55 -0.55828 0.00001 0.00000 -0.00680 -0.00680 -0.56508 D56 0.80816 -0.00005 0.00000 -0.00529 -0.00528 0.80287 D57 -1.20855 0.00004 0.00000 -0.00482 -0.00483 -1.21337 D58 2.96776 0.00002 0.00000 -0.00494 -0.00494 2.96282 D59 -0.00005 0.00002 0.00000 0.00024 0.00024 0.00019 D60 2.97315 0.00003 0.00000 0.00024 0.00024 2.97339 D61 -2.97028 -0.00003 0.00000 -0.00265 -0.00264 -2.97292 D62 0.00292 -0.00002 0.00000 -0.00264 -0.00264 0.00028 D63 1.14881 -0.00004 0.00000 0.00109 0.00108 1.14990 D64 2.95219 0.00006 0.00000 0.00130 0.00130 2.95349 D65 -0.58855 0.00014 0.00000 0.00161 0.00161 -0.58694 D66 -1.82362 -0.00006 0.00000 0.00102 0.00101 -1.82261 D67 -0.02025 0.00004 0.00000 0.00123 0.00123 -0.01902 D68 2.72220 0.00011 0.00000 0.00154 0.00154 2.72374 D69 -1.19229 -0.00001 0.00000 -0.00402 -0.00401 -1.19630 D70 0.96855 -0.00007 0.00000 -0.00536 -0.00536 0.96319 D71 2.98427 0.00001 0.00000 -0.00485 -0.00485 2.97943 D72 0.56474 0.00002 0.00000 -0.00529 -0.00529 0.55945 D73 2.72557 -0.00004 0.00000 -0.00663 -0.00663 2.71894 D74 -1.54189 0.00004 0.00000 -0.00612 -0.00612 -1.54801 D75 -2.96166 0.00004 0.00000 -0.00506 -0.00506 -2.96672 D76 -0.80083 -0.00002 0.00000 -0.00640 -0.00640 -0.80723 D77 1.21490 0.00006 0.00000 -0.00589 -0.00589 1.20901 D78 -0.00401 -0.00001 0.00000 0.00760 0.00760 0.00359 D79 -2.16603 -0.00001 0.00000 0.00876 0.00876 -2.15727 D80 2.08603 0.00005 0.00000 0.00910 0.00911 2.09514 D81 2.15724 -0.00004 0.00000 0.00749 0.00749 2.16473 D82 -0.00478 -0.00004 0.00000 0.00865 0.00865 0.00387 D83 -2.03591 0.00002 0.00000 0.00900 0.00900 -2.02691 D84 -2.09522 -0.00001 0.00000 0.00803 0.00803 -2.08719 D85 2.02594 -0.00001 0.00000 0.00919 0.00919 2.03514 D86 -0.00519 0.00005 0.00000 0.00954 0.00954 0.00436 Item Value Threshold Converged? Maximum Force 0.000959 0.000450 NO RMS Force 0.000189 0.000300 YES Maximum Displacement 0.040498 0.001800 NO RMS Displacement 0.006978 0.001200 NO Predicted change in Energy=-1.780878D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.078702 -0.047978 -0.403757 2 6 0 -0.259088 0.686087 0.907781 3 1 0 0.119153 1.328848 1.706751 4 6 0 -0.220781 -0.721776 0.886111 5 1 0 0.192479 -1.367486 1.665074 6 6 0 -1.373918 -1.176077 0.060598 7 6 0 -1.435973 1.102063 0.095828 8 8 0 -1.817036 -2.263607 -0.272218 9 8 0 -1.937878 2.173443 -0.204064 10 6 0 1.342134 1.402926 -0.355067 11 6 0 0.938364 0.750159 -1.517795 12 6 0 0.977818 -0.646464 -1.538954 13 6 0 1.418535 -1.310210 -0.396143 14 1 0 1.158372 2.483517 -0.238010 15 1 0 0.450978 1.304915 -2.333962 16 1 0 0.522063 -1.202944 -2.372067 17 1 0 1.295940 -2.402536 -0.312092 18 6 0 2.432036 0.825272 0.480928 19 1 0 2.342039 1.191570 1.538030 20 1 0 3.407958 1.225496 0.086729 21 6 0 2.473449 -0.697005 0.460243 22 1 0 2.400186 -1.096013 1.506839 23 1 0 3.471187 -1.032845 0.060317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.360080 0.000000 3 H 3.343720 1.092959 0.000000 4 C 2.360007 1.408551 2.234741 0.000000 5 H 3.343564 2.234853 2.697653 1.092936 0.000000 6 C 1.408884 2.329854 3.348691 1.489155 2.250462 7 C 1.409000 1.489081 2.250538 2.329727 3.348591 8 O 2.234901 3.538403 4.535513 2.503397 2.931600 9 O 2.234820 2.503350 2.931882 3.538248 4.535447 10 C 3.716129 2.161610 2.398388 2.915062 3.616333 11 C 3.313727 2.705812 3.376934 3.047781 3.895050 12 C 3.314992 3.048302 3.895351 2.706150 3.376747 13 C 3.718058 2.915449 3.615963 2.162819 2.398981 14 H 4.112734 2.559840 2.489042 3.666008 4.402829 15 H 3.457642 3.375802 4.054385 3.863626 4.816724 16 H 3.460083 3.864718 4.817579 3.376250 4.053913 17 H 4.115890 3.666851 4.402701 2.561462 2.489606 18 C 4.678887 2.728319 2.665644 3.097575 3.350523 19 H 4.984974 2.723709 2.233503 3.264038 3.344476 20 H 5.653826 3.796356 3.667613 4.195072 4.421994 21 C 4.678655 3.095157 3.346726 2.727793 2.665331 22 H 4.980882 3.256761 3.335120 2.719343 2.229957 23 H 5.655670 4.193791 4.418650 3.795962 3.665673 6 7 8 9 10 6 C 0.000000 7 C 2.279258 0.000000 8 O 1.220591 3.407111 0.000000 9 O 3.406961 1.220532 4.439219 0.000000 10 C 3.768418 2.830496 4.840526 3.372681 0.000000 11 C 3.398287 2.892247 4.269247 3.467620 1.393224 12 C 2.893046 3.399448 3.468570 4.270256 2.394643 13 C 2.832737 3.769525 3.375388 4.841306 2.714523 14 H 4.460301 2.958122 5.602625 3.111922 1.102337 15 H 3.901215 3.083117 4.704149 3.316238 2.172508 16 H 3.084368 3.903521 3.317493 4.706542 3.395787 17 H 2.961628 4.462282 3.116330 5.604358 3.805985 18 C 4.320574 3.896974 5.306884 4.624167 1.490120 19 H 4.647246 4.044915 5.702031 4.724051 2.151348 20 H 5.351128 4.845512 6.293111 5.437014 2.119974 21 C 3.897622 4.318915 4.625906 5.304769 2.520777 22 H 4.042509 4.640970 4.723694 5.695202 3.291028 23 H 4.847222 5.351571 5.439730 6.293502 3.261655 11 12 13 14 15 11 C 0.000000 12 C 1.397340 0.000000 13 C 2.394533 1.393129 0.000000 14 H 2.165821 3.394383 3.805923 0.000000 15 H 1.100649 2.171975 3.395613 2.506496 0.000000 16 H 2.172026 1.100664 2.172428 4.306865 2.509155 17 H 3.394269 2.165682 1.102392 4.888550 4.306635 18 C 2.496315 2.891484 2.521254 2.211078 3.475378 19 H 3.391639 3.835010 3.294357 2.494897 4.310601 20 H 2.983176 3.471694 3.258953 2.597827 3.822274 21 C 2.891955 2.497250 1.490725 3.511795 3.988189 22 H 3.833234 3.391472 2.151943 4.171286 4.931087 23 H 3.476311 2.987282 2.121006 4.219350 4.507700 16 17 18 19 20 16 H 0.000000 17 H 2.506273 0.000000 18 C 3.987636 3.512597 0.000000 19 H 4.933039 4.175508 1.122381 0.000000 20 H 4.502376 4.216905 1.126053 1.801002 0.000000 21 C 3.476473 2.211755 1.522981 2.178442 2.169984 22 H 4.310997 2.496972 2.178266 2.288534 2.902020 23 H 3.826586 2.597391 2.170104 2.899419 2.259381 21 22 23 21 C 0.000000 22 H 1.122470 0.000000 23 H 1.126148 1.800960 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 2.155756 0.000850 0.217568 2 6 0 0.276968 0.704034 -1.025679 3 1 0 -0.143291 1.348194 -1.802210 4 6 0 0.277840 -0.704517 -1.025620 5 1 0 -0.141576 -1.349458 -1.801926 6 6 0 1.468004 -1.139166 -0.243206 7 6 0 1.466657 1.140091 -0.243466 8 8 0 1.950784 -2.218923 0.058273 9 8 0 1.948153 2.220294 0.058230 10 6 0 -1.303317 1.356624 0.296964 11 6 0 -0.845998 0.697597 1.436093 12 6 0 -0.846595 -0.699743 1.435857 13 6 0 -1.304234 -1.357899 0.296470 14 1 0 -1.152872 2.443574 0.191836 15 1 0 -0.348880 1.253122 2.245843 16 1 0 -0.350188 -1.256033 2.245538 17 1 0 -1.154499 -2.444976 0.191054 18 6 0 -2.402424 0.761758 -0.514551 19 1 0 -2.355294 1.146574 -1.567847 20 1 0 -3.376226 1.128596 -0.084276 21 6 0 -2.401559 -0.761220 -0.517233 22 1 0 -2.349908 -1.141950 -1.571896 23 1 0 -3.376866 -1.130770 -0.092473 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578926 0.8579418 0.6508227 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6118157956 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\endo\JOH_endo_OST2_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.002391 0.000007 0.000580 Ang= -0.28 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.515041334979E-01 A.U. after 14 cycles NFock= 13 Conv=0.24D-08 -V/T= 0.9989 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 -0.000050601 0.000035398 -0.000051623 2 6 0.000131114 -0.000020753 0.000089978 3 1 -0.000026086 -0.000002823 0.000013339 4 6 0.000115176 -0.000041713 0.000036370 5 1 -0.000023996 0.000000686 0.000009420 6 6 0.000028446 -0.000067822 -0.000009581 7 6 -0.000026753 -0.000036595 -0.000080246 8 8 -0.000011078 0.000043617 0.000010881 9 8 -0.000057764 0.000067769 0.000004181 10 6 -0.000276017 0.000034503 -0.000299152 11 6 0.000020714 -0.000112442 0.000007418 12 6 0.000085284 0.000143489 0.000063653 13 6 -0.000020642 0.000107863 0.000048417 14 1 -0.000015299 0.000041176 -0.000027050 15 1 -0.000004776 -0.000017749 0.000026033 16 1 0.000003464 0.000025707 0.000030911 17 1 0.000018225 0.000031602 0.000014568 18 6 0.000131468 -0.000148434 0.000147173 19 1 0.000023498 -0.000010278 0.000051123 20 1 0.000068488 0.000007191 0.000009367 21 6 -0.000075392 -0.000078332 -0.000063505 22 1 0.000011154 -0.000018998 -0.000023911 23 1 -0.000048626 0.000016938 -0.000007764 ------------------------------------------------------------------- Cartesian Forces: Max 0.000299152 RMS 0.000075757 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000302302 RMS 0.000039809 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 12 13 20 31 32 36 38 39 41 42 43 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 --- -0.10287 0.00121 0.00364 0.00811 0.01071 Eigenvalues --- 0.01302 0.01467 0.01638 0.01770 0.02367 Eigenvalues --- 0.02452 0.02492 0.03341 0.03430 0.03880 Eigenvalues --- 0.04401 0.04432 0.04819 0.05006 0.05764 Eigenvalues --- 0.06850 0.07157 0.07307 0.07378 0.08378 Eigenvalues --- 0.08552 0.08786 0.09345 0.09988 0.10644 Eigenvalues --- 0.10922 0.12712 0.13456 0.14970 0.15738 Eigenvalues --- 0.15858 0.20475 0.22495 0.24986 0.26749 Eigenvalues --- 0.27516 0.29421 0.31410 0.35069 0.35206 Eigenvalues --- 0.35637 0.35667 0.35786 0.35837 0.35995 Eigenvalues --- 0.36274 0.37021 0.37157 0.37396 0.39367 Eigenvalues --- 0.41902 0.47557 0.51324 0.55666 0.58046 Eigenvalues --- 0.75449 1.10379 1.212031000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R6 R9 R4 D49 R12 1 0.58224 0.54438 -0.16652 -0.15068 -0.14471 D8 D68 R17 D6 D31 1 -0.13730 0.13255 -0.12162 0.12155 0.12138 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07064 -0.00843 -0.00005 -0.10287 2 R2 0.07051 0.00104 -0.00001 0.00121 3 R3 -0.00093 -0.00675 0.00004 0.00364 4 R4 0.00250 -0.16652 0.00003 0.00811 5 R5 0.00049 -0.02855 0.00000 0.01071 6 R6 -0.48873 0.58224 0.00001 0.01302 7 R7 -0.00093 -0.00610 0.00000 0.01467 8 R8 0.00038 -0.02763 0.00000 0.01638 9 R9 -0.42687 0.54438 0.00001 0.01770 10 R10 -0.00260 -0.01352 0.00000 0.02367 11 R11 -0.00260 -0.01327 0.00000 0.02452 12 R12 0.00642 -0.14471 0.00003 0.02492 13 R13 -0.00188 -0.00259 0.00000 0.03341 14 R14 0.00512 -0.05364 0.00001 0.03430 15 R15 -0.10345 0.09140 0.00001 0.03880 16 R16 -0.00247 0.00463 0.00000 0.04401 17 R17 0.00998 -0.12162 0.00002 0.04432 18 R18 -0.00247 0.00704 -0.00001 0.04819 19 R19 -0.00189 0.00019 0.00001 0.05006 20 R20 0.00954 -0.03256 0.00003 0.05764 21 R21 -0.00320 -0.00151 -0.00001 0.06850 22 R22 -0.00371 0.00369 -0.00003 0.07157 23 R23 -0.09780 -0.01769 0.00002 0.07307 24 R24 -0.00320 0.00174 -0.00001 0.07378 25 R25 -0.00372 0.00431 0.00000 0.08378 26 A1 0.06440 -0.03303 -0.00002 0.08552 27 A2 0.06315 0.02873 -0.00005 0.08786 28 A3 -0.15526 0.01005 -0.00001 0.09345 29 A4 0.03424 -0.06730 0.00002 0.09988 30 A5 0.03924 0.02178 -0.00006 0.10644 31 A6 0.01005 -0.00499 0.00001 0.10922 32 A7 0.04623 -0.04840 -0.00003 0.12712 33 A8 0.06869 0.02983 -0.00002 0.13456 34 A9 0.03963 0.02477 0.00003 0.14970 35 A10 0.06626 -0.03483 0.00000 0.15738 36 A11 -0.16233 0.00836 0.00001 0.15858 37 A12 0.00046 -0.05574 0.00007 0.20475 38 A13 0.02679 -0.03526 0.00002 0.22495 39 A14 -0.07291 -0.00649 0.00002 0.24986 40 A15 0.06991 -0.00158 -0.00024 0.26749 41 A16 0.00395 0.00824 0.00002 0.27516 42 A17 -0.07269 -0.00681 0.00007 0.29421 43 A18 0.06973 -0.00789 0.00015 0.31410 44 A19 0.00384 0.01486 0.00004 0.35069 45 A20 0.01233 -0.03843 -0.00005 0.35206 46 A21 0.01992 -0.02336 0.00002 0.35637 47 A22 0.00924 -0.05110 -0.00001 0.35667 48 A23 0.02109 0.01616 0.00001 0.35786 49 A24 -0.06722 0.03294 0.00005 0.35837 50 A25 0.02956 -0.00521 0.00005 0.35995 51 A26 0.02387 0.01601 -0.00009 0.36274 52 A27 -0.00461 0.00561 -0.00002 0.37021 53 A28 -0.01953 -0.02787 -0.00004 0.37157 54 A29 0.02742 0.00688 -0.00016 0.37396 55 A30 -0.02078 -0.02274 0.00019 0.39367 56 A31 -0.00698 0.01192 0.00014 0.41902 57 A32 -0.01628 -0.02059 0.00005 0.47557 58 A33 0.07433 -0.05704 -0.00001 0.51324 59 A34 -0.01443 -0.04320 -0.00015 0.55666 60 A35 0.02433 0.01777 -0.00006 0.58046 61 A36 -0.07445 0.02647 0.00004 0.75449 62 A37 0.03306 0.00226 0.00008 1.10379 63 A38 -0.00002 0.00867 0.00004 1.21203 64 A39 -0.00103 -0.01910 0.000001000.00000 65 A40 0.01989 0.01649 0.000001000.00000 66 A41 0.00110 0.00248 0.000001000.00000 67 A42 -0.01756 0.00280 0.000001000.00000 68 A43 -0.00310 -0.01296 0.000001000.00000 69 A44 0.02475 0.01090 0.000001000.00000 70 A45 -0.00343 0.00814 0.000001000.00000 71 A46 -0.00058 -0.00620 0.000001000.00000 72 A47 -0.01796 0.00467 0.000001000.00000 73 A48 -0.00555 -0.01685 0.000001000.00000 74 A49 0.00182 -0.00210 0.000001000.00000 75 D1 -0.23647 0.01974 0.000001000.00000 76 D2 -0.13419 0.03759 0.000001000.00000 77 D3 0.23581 -0.02321 0.000001000.00000 78 D4 0.13509 -0.04087 0.000001000.00000 79 D5 0.00372 -0.01019 0.000001000.00000 80 D6 -0.15736 0.12155 0.000001000.00000 81 D7 -0.08289 0.07780 0.000001000.00000 82 D8 0.16001 -0.13730 0.000001000.00000 83 D9 -0.00107 -0.00556 0.000001000.00000 84 D10 0.07340 -0.04930 0.000001000.00000 85 D11 0.08709 -0.08984 0.000001000.00000 86 D12 -0.07399 0.04190 0.000001000.00000 87 D13 0.00048 -0.00185 0.000001000.00000 88 D14 -0.06832 -0.10684 0.000001000.00000 89 D15 0.05923 -0.08470 0.000001000.00000 90 D16 -0.14411 0.01775 0.000001000.00000 91 D17 -0.01656 0.03990 0.000001000.00000 92 D18 -0.10224 -0.00027 0.000001000.00000 93 D19 0.02532 0.02188 0.000001000.00000 94 D20 0.04628 0.01358 0.000001000.00000 95 D21 0.07554 0.01586 0.000001000.00000 96 D22 0.11107 -0.00382 0.000001000.00000 97 D23 -0.03656 0.00959 0.000001000.00000 98 D24 -0.00730 0.01187 0.000001000.00000 99 D25 0.02823 -0.00781 0.000001000.00000 100 D26 -0.10173 0.00719 0.000001000.00000 101 D27 -0.07246 0.00948 0.000001000.00000 102 D28 -0.03693 -0.01021 0.000001000.00000 103 D29 0.14594 -0.00834 0.000001000.00000 104 D30 0.01643 -0.03081 0.000001000.00000 105 D31 0.06980 0.12138 0.000001000.00000 106 D32 -0.05972 0.09891 0.000001000.00000 107 D33 0.05029 0.03605 0.000001000.00000 108 D34 -0.07922 0.01358 0.000001000.00000 109 D35 0.04425 -0.00533 0.000001000.00000 110 D36 0.00621 -0.00594 0.000001000.00000 111 D37 -0.03721 0.01011 0.000001000.00000 112 D38 -0.04355 -0.00863 0.000001000.00000 113 D39 -0.08159 -0.00924 0.000001000.00000 114 D40 -0.12501 0.00681 0.000001000.00000 115 D41 0.11965 -0.00370 0.000001000.00000 116 D42 0.08161 -0.00431 0.000001000.00000 117 D43 0.03819 0.01174 0.000001000.00000 118 D44 0.03022 -0.03025 0.000001000.00000 119 D45 0.02657 -0.07467 0.000001000.00000 120 D46 -0.00645 0.01706 0.000001000.00000 121 D47 -0.01009 -0.02736 0.000001000.00000 122 D48 0.03388 -0.10626 0.000001000.00000 123 D49 0.03024 -0.15068 0.000001000.00000 124 D50 -0.01388 0.00275 0.000001000.00000 125 D51 -0.01460 0.00589 0.000001000.00000 126 D52 -0.02241 0.02514 0.000001000.00000 127 D53 -0.02071 0.07201 0.000001000.00000 128 D54 -0.02143 0.07514 0.000001000.00000 129 D55 -0.02924 0.09440 0.000001000.00000 130 D56 0.01900 -0.05124 0.000001000.00000 131 D57 0.01828 -0.04811 0.000001000.00000 132 D58 0.01046 -0.02885 0.000001000.00000 133 D59 0.00198 0.00609 0.000001000.00000 134 D60 -0.00092 -0.01883 0.000001000.00000 135 D61 0.00413 0.04699 0.000001000.00000 136 D62 0.00123 0.02207 0.000001000.00000 137 D63 -0.07726 0.04661 0.000001000.00000 138 D64 0.00681 -0.02905 0.000001000.00000 139 D65 -0.03441 0.10404 0.000001000.00000 140 D66 -0.07298 0.07512 0.000001000.00000 141 D67 0.01110 -0.00054 0.000001000.00000 142 D68 -0.03013 0.13255 0.000001000.00000 143 D69 0.07239 -0.05969 0.000001000.00000 144 D70 0.06425 -0.03934 0.000001000.00000 145 D71 0.06429 -0.04101 0.000001000.00000 146 D72 0.03026 -0.10465 0.000001000.00000 147 D73 0.02211 -0.08431 0.000001000.00000 148 D74 0.02216 -0.08598 0.000001000.00000 149 D75 -0.01026 0.02686 0.000001000.00000 150 D76 -0.01840 0.04720 0.000001000.00000 151 D77 -0.01836 0.04553 0.000001000.00000 152 D78 -0.00205 0.00601 0.000001000.00000 153 D79 -0.00178 -0.01619 0.000001000.00000 154 D80 0.00939 -0.00659 0.000001000.00000 155 D81 -0.00106 0.03155 0.000001000.00000 156 D82 -0.00079 0.00936 0.000001000.00000 157 D83 0.01038 0.01895 0.000001000.00000 158 D84 -0.01146 0.02865 0.000001000.00000 159 D85 -0.01120 0.00645 0.000001000.00000 160 D86 -0.00003 0.01604 0.000001000.00000 RFO step: Lambda0=2.558682845D-08 Lambda=-1.42527616D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00082578 RMS(Int)= 0.00000052 Iteration 2 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66240 0.00006 0.00000 0.00004 0.00004 2.66245 R2 2.66262 -0.00001 0.00000 0.00015 0.00015 2.66277 R3 2.06539 0.00000 0.00000 -0.00007 -0.00007 2.06532 R4 2.66178 0.00000 0.00000 -0.00006 -0.00006 2.66172 R5 2.81395 0.00013 0.00000 0.00018 0.00018 2.81413 R6 4.08485 -0.00001 0.00000 0.00224 0.00224 4.08709 R7 2.06535 0.00000 0.00000 0.00001 0.00001 2.06536 R8 2.81410 0.00005 0.00000 0.00018 0.00018 2.81427 R9 4.08714 -0.00005 0.00000 -0.00141 -0.00141 4.08573 R10 2.30658 -0.00004 0.00000 -0.00003 -0.00003 2.30655 R11 2.30647 0.00008 0.00000 0.00008 0.00008 2.30655 R12 2.63281 -0.00009 0.00000 -0.00034 -0.00034 2.63247 R13 2.08311 0.00004 0.00000 0.00009 0.00009 2.08320 R14 2.81592 0.00030 0.00000 0.00103 0.00103 2.81695 R15 2.64059 -0.00015 0.00000 -0.00029 -0.00029 2.64030 R16 2.07992 -0.00003 0.00000 -0.00004 -0.00004 2.07989 R17 2.63263 -0.00005 0.00000 -0.00017 -0.00017 2.63246 R18 2.07995 -0.00004 0.00000 -0.00009 -0.00009 2.07986 R19 2.08322 -0.00003 0.00000 -0.00007 -0.00007 2.08315 R20 2.81706 -0.00016 0.00000 -0.00061 -0.00061 2.81646 R21 2.12099 0.00004 0.00000 0.00010 0.00010 2.12110 R22 2.12793 0.00006 0.00000 0.00018 0.00018 2.12811 R23 2.87802 -0.00004 0.00000 -0.00005 -0.00005 2.87797 R24 2.12116 -0.00002 0.00000 -0.00008 -0.00008 2.12108 R25 2.12811 -0.00005 0.00000 -0.00011 -0.00011 2.12800 A1 1.88440 -0.00002 0.00000 -0.00007 -0.00007 1.88433 A2 2.20141 0.00000 0.00000 0.00020 0.00020 2.20161 A3 2.10346 -0.00001 0.00000 0.00006 0.00006 2.10352 A4 1.54649 0.00004 0.00000 -0.00001 -0.00001 1.54648 A5 1.86745 0.00000 0.00000 0.00014 0.00014 1.86759 A6 1.87793 -0.00001 0.00000 -0.00028 -0.00028 1.87765 A7 1.74595 -0.00003 0.00000 -0.00055 -0.00055 1.74540 A8 2.20165 0.00002 0.00000 -0.00007 -0.00007 2.20158 A9 1.86752 -0.00002 0.00000 -0.00014 -0.00014 1.86738 A10 1.87724 -0.00001 0.00000 0.00022 0.00022 1.87746 A11 2.10326 0.00000 0.00000 -0.00007 -0.00007 2.10320 A12 1.54601 0.00001 0.00000 0.00056 0.00056 1.54656 A13 1.74698 0.00000 0.00000 -0.00029 -0.00029 1.74669 A14 1.90266 0.00004 0.00000 0.00014 0.00014 1.90279 A15 2.02856 -0.00004 0.00000 -0.00006 -0.00006 2.02850 A16 2.35193 0.00001 0.00000 -0.00008 -0.00008 2.35186 A17 1.90271 0.00000 0.00000 -0.00007 -0.00007 1.90264 A18 2.02836 -0.00001 0.00000 -0.00007 -0.00007 2.02830 A19 2.35208 0.00001 0.00000 0.00013 0.00013 2.35221 A20 1.68858 0.00002 0.00000 -0.00011 -0.00011 1.68847 A21 1.71081 0.00000 0.00000 0.00023 0.00023 1.71104 A22 1.65639 -0.00003 0.00000 -0.00121 -0.00121 1.65517 A23 2.09393 0.00000 0.00000 -0.00003 -0.00003 2.09390 A24 2.09272 -0.00003 0.00000 0.00019 0.00019 2.09291 A25 2.02903 0.00003 0.00000 0.00026 0.00026 2.02928 A26 2.06320 -0.00002 0.00000 0.00006 0.00006 2.06326 A27 2.10718 0.00001 0.00000 0.00000 0.00000 2.10719 A28 2.10023 0.00001 0.00000 -0.00008 -0.00008 2.10015 A29 2.06316 0.00007 0.00000 0.00015 0.00015 2.06331 A30 2.10029 -0.00005 0.00000 -0.00016 -0.00016 2.10013 A31 2.10717 -0.00003 0.00000 -0.00007 -0.00007 2.10710 A32 1.68800 -0.00001 0.00000 0.00036 0.00036 1.68836 A33 1.71135 -0.00001 0.00000 -0.00040 -0.00040 1.71095 A34 1.65476 0.00003 0.00000 0.00079 0.00079 1.65556 A35 2.09377 0.00002 0.00000 0.00016 0.00016 2.09393 A36 2.09340 0.00001 0.00000 -0.00022 -0.00022 2.09318 A37 2.02917 -0.00004 0.00000 -0.00024 -0.00024 2.02893 A38 1.92115 0.00005 0.00000 0.00031 0.00031 1.92146 A39 1.87520 0.00003 0.00000 0.00028 0.00029 1.87548 A40 1.98204 -0.00007 0.00000 -0.00013 -0.00013 1.98191 A41 1.85793 -0.00002 0.00000 -0.00024 -0.00024 1.85769 A42 1.91897 0.00000 0.00000 -0.00012 -0.00012 1.91885 A43 1.90386 0.00000 0.00000 -0.00011 -0.00011 1.90374 A44 1.98200 0.00003 0.00000 0.00006 0.00006 1.98207 A45 1.92115 -0.00002 0.00000 0.00007 0.00007 1.92122 A46 1.87578 -0.00001 0.00000 -0.00034 -0.00034 1.87544 A47 1.91864 0.00002 0.00000 0.00028 0.00029 1.91892 A48 1.90392 -0.00001 0.00000 -0.00018 -0.00018 1.90374 A49 1.85765 0.00000 0.00000 0.00009 0.00009 1.85775 D1 -0.00843 0.00000 0.00000 -0.00095 -0.00095 -0.00938 D2 3.12532 0.00000 0.00000 -0.00127 -0.00127 3.12405 D3 0.00851 0.00000 0.00000 0.00107 0.00107 0.00958 D4 -3.12568 0.00001 0.00000 0.00162 0.00162 -3.12405 D5 -0.00005 0.00000 0.00000 0.00160 0.00160 0.00155 D6 2.64813 -0.00001 0.00000 0.00101 0.00101 2.64914 D7 -1.77110 -0.00002 0.00000 0.00072 0.00072 -1.77038 D8 -2.64805 0.00001 0.00000 0.00078 0.00078 -2.64727 D9 0.00012 0.00000 0.00000 0.00019 0.00019 0.00031 D10 1.86408 -0.00001 0.00000 -0.00010 -0.00010 1.86398 D11 1.77208 0.00004 0.00000 0.00145 0.00145 1.77354 D12 -1.86293 0.00004 0.00000 0.00086 0.00086 -1.86206 D13 0.00103 0.00003 0.00000 0.00057 0.00057 0.00160 D14 -2.68662 0.00000 0.00000 -0.00160 -0.00160 -2.68821 D15 0.44561 -0.00001 0.00000 -0.00229 -0.00229 0.44332 D16 -0.00531 0.00000 0.00000 -0.00078 -0.00078 -0.00609 D17 3.12692 -0.00001 0.00000 -0.00148 -0.00148 3.12544 D18 1.95003 -0.00002 0.00000 -0.00127 -0.00127 1.94877 D19 -1.20092 -0.00003 0.00000 -0.00196 -0.00196 -1.20289 D20 -3.05165 -0.00001 0.00000 -0.00049 -0.00049 -3.05214 D21 -0.92846 -0.00001 0.00000 -0.00049 -0.00049 -0.92895 D22 1.12086 0.00002 0.00000 -0.00044 -0.00043 1.12043 D23 1.00334 -0.00003 0.00000 -0.00064 -0.00064 1.00270 D24 3.12654 -0.00002 0.00000 -0.00064 -0.00064 3.12590 D25 -1.10733 0.00000 0.00000 -0.00058 -0.00058 -1.10791 D26 -0.94384 -0.00002 0.00000 -0.00048 -0.00048 -0.94432 D27 1.17935 -0.00001 0.00000 -0.00048 -0.00048 1.17888 D28 -3.05451 0.00001 0.00000 -0.00042 -0.00042 -3.05493 D29 0.00510 0.00000 0.00000 0.00046 0.00046 0.00557 D30 -3.12658 0.00000 0.00000 0.00087 0.00087 -3.12571 D31 2.68671 0.00000 0.00000 -0.00008 -0.00008 2.68663 D32 -0.44497 0.00000 0.00000 0.00032 0.00032 -0.44465 D33 -1.94993 0.00001 0.00000 0.00038 0.00038 -1.94954 D34 1.20157 0.00002 0.00000 0.00079 0.00079 1.20236 D35 -1.00517 0.00003 0.00000 -0.00031 -0.00031 -1.00549 D36 -3.12818 0.00002 0.00000 -0.00047 -0.00047 -3.12866 D37 1.10578 0.00005 0.00000 -0.00033 -0.00033 1.10545 D38 3.04989 0.00001 0.00000 -0.00050 -0.00050 3.04939 D39 0.92688 -0.00001 0.00000 -0.00066 -0.00066 0.92622 D40 -1.12234 0.00003 0.00000 -0.00052 -0.00052 -1.12285 D41 0.94230 0.00001 0.00000 -0.00052 -0.00052 0.94178 D42 -1.18071 -0.00001 0.00000 -0.00068 -0.00068 -1.18139 D43 3.05325 0.00003 0.00000 -0.00053 -0.00053 3.05272 D44 -1.15028 0.00001 0.00000 0.00036 0.00036 -1.14992 D45 1.82213 0.00000 0.00000 0.00024 0.00024 1.82238 D46 -2.95364 -0.00001 0.00000 0.00016 0.00016 -2.95347 D47 0.01878 -0.00001 0.00000 0.00004 0.00004 0.01882 D48 0.58867 -0.00002 0.00000 -0.00109 -0.00109 0.58758 D49 -2.72211 -0.00002 0.00000 -0.00121 -0.00121 -2.72331 D50 -0.96775 0.00002 0.00000 0.00124 0.00124 -0.96652 D51 -2.98400 -0.00001 0.00000 0.00120 0.00120 -2.98279 D52 1.19219 0.00001 0.00000 0.00123 0.00123 1.19342 D53 -2.72503 0.00002 0.00000 0.00206 0.00206 -2.72297 D54 1.54191 -0.00001 0.00000 0.00202 0.00202 1.54393 D55 -0.56508 0.00001 0.00000 0.00205 0.00205 -0.56304 D56 0.80287 0.00001 0.00000 0.00091 0.00091 0.80379 D57 -1.21337 -0.00001 0.00000 0.00088 0.00088 -1.21249 D58 2.96282 0.00001 0.00000 0.00090 0.00090 2.96372 D59 0.00019 0.00000 0.00000 0.00040 0.00040 0.00059 D60 2.97339 -0.00001 0.00000 -0.00013 -0.00013 2.97326 D61 -2.97292 0.00000 0.00000 0.00051 0.00051 -2.97241 D62 0.00028 0.00000 0.00000 -0.00002 -0.00002 0.00026 D63 1.14990 0.00001 0.00000 0.00019 0.00019 1.15009 D64 2.95349 -0.00001 0.00000 -0.00001 -0.00001 2.95348 D65 -0.58694 -0.00003 0.00000 -0.00091 -0.00091 -0.58785 D66 -1.82261 0.00002 0.00000 0.00073 0.00073 -1.82187 D67 -0.01902 0.00000 0.00000 0.00053 0.00053 -0.01848 D68 2.72374 -0.00002 0.00000 -0.00037 -0.00037 2.72338 D69 -1.19630 -0.00002 0.00000 0.00093 0.00093 -1.19537 D70 0.96319 0.00001 0.00000 0.00140 0.00140 0.96459 D71 2.97943 -0.00001 0.00000 0.00136 0.00136 2.98078 D72 0.55945 0.00000 0.00000 0.00179 0.00179 0.56124 D73 2.71894 0.00002 0.00000 0.00226 0.00226 2.72120 D74 -1.54801 0.00001 0.00000 0.00221 0.00221 -1.54579 D75 -2.96672 -0.00002 0.00000 0.00101 0.00101 -2.96571 D76 -0.80723 0.00001 0.00000 0.00148 0.00148 -0.80575 D77 1.20901 0.00000 0.00000 0.00143 0.00143 1.21044 D78 0.00359 -0.00001 0.00000 -0.00228 -0.00228 0.00132 D79 -2.15727 -0.00001 0.00000 -0.00263 -0.00263 -2.15990 D80 2.09514 -0.00002 0.00000 -0.00280 -0.00280 2.09234 D81 2.16473 0.00001 0.00000 -0.00205 -0.00205 2.16267 D82 0.00387 0.00001 0.00000 -0.00241 -0.00241 0.00146 D83 -2.02691 0.00000 0.00000 -0.00258 -0.00258 -2.02949 D84 -2.08719 -0.00001 0.00000 -0.00248 -0.00248 -2.08967 D85 2.03514 -0.00001 0.00000 -0.00283 -0.00283 2.03230 D86 0.00436 -0.00002 0.00000 -0.00300 -0.00300 0.00136 Item Value Threshold Converged? Maximum Force 0.000302 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.003890 0.001800 NO RMS Displacement 0.000826 0.001200 YES Predicted change in Energy=-6.998406D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.077936 -0.047692 -0.404879 2 6 0 -0.259178 0.686031 0.908182 3 1 0 0.119377 1.328822 1.706928 4 6 0 -0.220688 -0.721791 0.886181 5 1 0 0.191884 -1.367602 1.665430 6 6 0 -1.373555 -1.175857 0.059995 7 6 0 -1.435964 1.102280 0.096053 8 8 0 -1.816891 -2.263317 -0.272695 9 8 0 -1.938688 2.173655 -0.202653 10 6 0 1.342418 1.403189 -0.356041 11 6 0 0.938494 0.749839 -1.518172 12 6 0 0.977856 -0.646643 -1.538588 13 6 0 1.418193 -1.309965 -0.395493 14 1 0 1.158560 2.483870 -0.239547 15 1 0 0.450912 1.304101 -2.334533 16 1 0 0.521803 -1.203365 -2.371310 17 1 0 1.295521 -2.402205 -0.310897 18 6 0 2.431848 0.825260 0.481351 19 1 0 2.340695 1.190863 1.538653 20 1 0 3.408385 1.225808 0.088732 21 6 0 2.473590 -0.696974 0.459892 22 1 0 2.401890 -1.096775 1.506249 23 1 0 3.470792 -1.032176 0.058259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.360161 0.000000 3 H 3.344055 1.092922 0.000000 4 C 2.360215 1.408520 2.234790 0.000000 5 H 3.343714 2.234791 2.697718 1.092939 0.000000 6 C 1.408905 2.329782 3.348828 1.489249 2.250509 7 C 1.409077 1.489175 2.250628 2.329901 3.348605 8 O 2.234862 3.538304 4.535582 2.503429 2.931520 9 O 2.234876 2.503544 2.931872 3.538459 4.535369 10 C 3.715678 2.162796 2.399417 2.915811 3.617646 11 C 3.312752 2.706601 3.377491 3.048002 3.895678 12 C 3.313896 3.048435 3.895231 2.705857 3.376872 13 C 3.717033 2.914986 3.615287 2.162075 2.398867 14 H 4.112304 2.561150 2.490542 3.666859 4.404230 15 H 3.456296 3.376602 4.055112 3.863714 4.817136 16 H 3.458479 3.864559 4.817255 3.375567 4.053528 17 H 4.114945 3.666121 4.401760 2.560405 2.488832 18 C 4.678205 2.728221 2.665171 3.097289 3.350840 19 H 4.983536 2.722442 2.231951 3.262614 3.343532 20 H 5.653775 3.796561 3.666980 4.195144 4.422401 21 C 4.678224 3.095430 3.346829 2.727906 2.666317 22 H 4.982151 3.258430 3.336714 2.720847 2.232222 23 H 5.654386 4.193719 4.418643 3.795894 3.666981 6 7 8 9 10 6 C 0.000000 7 C 2.279277 0.000000 8 O 1.220573 3.407099 0.000000 9 O 3.406991 1.220573 4.439195 0.000000 10 C 3.768431 2.830962 4.840603 3.373841 0.000000 11 C 3.397718 2.892748 4.268778 3.469297 1.393043 12 C 2.892174 3.399605 3.467957 4.271421 2.394396 13 C 2.831839 3.769186 3.374867 4.841637 2.714498 14 H 4.460373 2.958542 5.602695 3.112963 1.102383 15 H 3.900337 3.083631 4.703251 3.318317 2.172333 16 H 3.082918 3.903426 3.316198 4.707585 3.395414 17 H 2.960651 4.461842 3.115743 5.604490 3.805950 18 C 4.320081 3.896815 5.306569 4.624675 1.490666 19 H 4.645799 4.043772 5.700689 4.723467 2.152093 20 H 5.351239 4.845929 6.293498 5.438245 2.120732 21 C 3.897406 4.319063 4.625834 5.305438 2.521107 22 H 4.043747 4.642588 4.724783 5.697076 3.292480 23 H 4.846477 5.351036 5.439193 6.293481 3.260770 11 12 13 14 15 11 C 0.000000 12 C 1.397185 0.000000 13 C 2.394433 1.393039 0.000000 14 H 2.165682 3.394153 3.805905 0.000000 15 H 1.100630 2.171773 3.395415 2.506310 0.000000 16 H 2.171746 1.100613 2.172263 4.306458 2.508737 17 H 3.394165 2.165671 1.102358 4.888515 4.306410 18 C 2.496776 2.891495 2.521019 2.211774 3.476003 19 H 3.391880 3.834471 3.293338 2.496258 4.311110 20 H 2.984803 3.472997 3.259675 2.598500 3.824262 21 C 2.891803 2.496733 1.490405 3.512305 3.988024 22 H 3.833880 3.391389 2.151682 4.173092 4.931746 23 H 3.474657 2.985512 2.120429 4.218731 4.505920 16 17 18 19 20 16 H 0.000000 17 H 2.506224 0.000000 18 C 3.987639 3.512182 0.000000 19 H 4.932393 4.174130 1.122436 0.000000 20 H 4.503891 4.217389 1.126149 1.800959 0.000000 21 C 3.475861 2.211284 1.522957 2.178374 2.169951 22 H 4.310632 2.496040 2.178424 2.288686 2.901168 23 H 3.824741 2.597125 2.169903 2.900102 2.259052 21 22 23 21 C 0.000000 22 H 1.122428 0.000000 23 H 1.126091 1.800944 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 2.155056 0.000319 0.218640 2 6 0 0.277260 0.704140 -1.025901 3 1 0 -0.143135 1.348678 -1.801991 4 6 0 0.277545 -0.704381 -1.025935 5 1 0 -0.141397 -1.349040 -1.802735 6 6 0 1.467346 -1.139401 -0.242997 7 6 0 1.466996 1.139876 -0.243401 8 8 0 1.950028 -2.219313 0.058010 9 8 0 1.949598 2.219882 0.057401 10 6 0 -1.303139 1.357077 0.298371 11 6 0 -0.845835 0.697000 1.436678 12 6 0 -0.846778 -0.700184 1.435272 13 6 0 -1.304278 -1.357420 0.295407 14 1 0 -1.152267 2.444100 0.194131 15 1 0 -0.348320 1.251641 2.246763 16 1 0 -0.350222 -1.257095 2.244366 17 1 0 -1.154806 -2.444412 0.189110 18 6 0 -2.402006 0.762541 -0.514713 19 1 0 -2.353620 1.147005 -1.568140 20 1 0 -3.376361 1.129865 -0.085857 21 6 0 -2.401894 -0.760413 -0.517075 22 1 0 -2.351914 -1.141678 -1.571582 23 1 0 -3.376727 -1.129181 -0.090704 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578495 0.8579476 0.6508490 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6119914391 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\endo\JOH_endo_OST2_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000102 -0.000002 0.000148 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.515046371892E-01 A.U. after 12 cycles NFock= 11 Conv=0.69D-08 -V/T= 0.9989 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 0.000013769 0.000053424 0.000027315 2 6 0.000021986 -0.000010407 0.000009252 3 1 -0.000017533 0.000005302 0.000000255 4 6 -0.000002163 0.000068381 0.000034328 5 1 0.000005718 -0.000004356 -0.000001482 6 6 0.000004808 -0.000027029 0.000000384 7 6 -0.000015293 -0.000051040 -0.000046628 8 8 -0.000005754 0.000007625 -0.000010554 9 8 0.000018301 -0.000025239 0.000011720 10 6 0.000052004 -0.000031609 0.000060817 11 6 0.000038714 0.000072775 0.000006663 12 6 -0.000016166 -0.000050169 -0.000029057 13 6 -0.000067336 -0.000058124 -0.000041549 14 1 0.000016870 -0.000022591 0.000011147 15 1 -0.000004181 0.000001066 0.000001618 16 1 -0.000010399 -0.000008133 -0.000011738 17 1 -0.000000731 -0.000017999 -0.000013926 18 6 -0.000066682 0.000052666 -0.000051418 19 1 -0.000013656 0.000007012 -0.000018189 20 1 -0.000027685 0.000001234 0.000002293 21 6 0.000046168 0.000040035 0.000047504 22 1 0.000006777 0.000002266 0.000011151 23 1 0.000022467 -0.000005092 0.000000096 ------------------------------------------------------------------- Cartesian Forces: Max 0.000072775 RMS 0.000030685 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000117831 RMS 0.000017416 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 12 13 20 31 32 36 38 39 41 42 43 44 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 --- -0.10232 0.00001 0.00393 0.00808 0.01065 Eigenvalues --- 0.01295 0.01450 0.01633 0.01766 0.02354 Eigenvalues --- 0.02448 0.02510 0.03335 0.03433 0.03844 Eigenvalues --- 0.04393 0.04418 0.04818 0.04988 0.05720 Eigenvalues --- 0.06852 0.07082 0.07295 0.07346 0.08304 Eigenvalues --- 0.08557 0.08783 0.09339 0.09980 0.10602 Eigenvalues --- 0.10921 0.12700 0.13438 0.14980 0.15736 Eigenvalues --- 0.15853 0.20489 0.22499 0.24985 0.27090 Eigenvalues --- 0.27518 0.29446 0.31565 0.35099 0.35211 Eigenvalues --- 0.35644 0.35669 0.35786 0.35844 0.36004 Eigenvalues --- 0.36293 0.37023 0.37180 0.37550 0.39590 Eigenvalues --- 0.41983 0.47664 0.51412 0.55828 0.58046 Eigenvalues --- 0.75479 1.10387 1.212101000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R6 R9 R4 D49 R12 1 0.58208 0.54548 -0.16651 -0.15036 -0.14561 D8 D68 D6 R17 D31 1 -0.13631 0.13224 0.12291 -0.12205 0.12140 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07065 -0.00780 0.00001 -0.10232 2 R2 0.07050 0.00171 -0.00001 0.00001 3 R3 -0.00093 -0.00670 -0.00001 0.00393 4 R4 0.00250 -0.16651 0.00000 0.00808 5 R5 0.00047 -0.02799 0.00000 0.01065 6 R6 -0.48887 0.58208 0.00000 0.01295 7 R7 -0.00093 -0.00619 0.00001 0.01450 8 R8 0.00038 -0.02744 0.00000 0.01633 9 R9 -0.42691 0.54548 0.00000 0.01766 10 R10 -0.00261 -0.01341 0.00001 0.02354 11 R11 -0.00261 -0.01324 0.00000 0.02448 12 R12 0.00648 -0.14561 -0.00001 0.02510 13 R13 -0.00189 -0.00286 0.00000 0.03335 14 R14 0.00510 -0.05389 0.00000 0.03433 15 R15 -0.10346 0.09128 0.00000 0.03844 16 R16 -0.00248 0.00449 0.00000 0.04393 17 R17 0.00998 -0.12205 0.00000 0.04418 18 R18 -0.00248 0.00696 0.00000 0.04818 19 R19 -0.00189 0.00013 0.00001 0.04988 20 R20 0.00959 -0.03188 -0.00001 0.05720 21 R21 -0.00321 -0.00158 0.00001 0.06852 22 R22 -0.00373 0.00365 0.00001 0.07082 23 R23 -0.09775 -0.01787 0.00000 0.07295 24 R24 -0.00321 0.00177 0.00001 0.07346 25 R25 -0.00372 0.00427 0.00000 0.08304 26 A1 0.06429 -0.03308 -0.00001 0.08557 27 A2 0.06315 0.02895 0.00002 0.08783 28 A3 -0.15520 0.01019 0.00000 0.09339 29 A4 0.03425 -0.06770 -0.00001 0.09980 30 A5 0.03922 0.02191 -0.00003 0.10602 31 A6 0.01009 -0.00527 0.00000 0.10921 32 A7 0.04628 -0.04892 -0.00002 0.12700 33 A8 0.06863 0.02981 -0.00001 0.13438 34 A9 0.03958 0.02491 -0.00002 0.14980 35 A10 0.06623 -0.03466 0.00000 0.15736 36 A11 -0.16229 0.00793 0.00000 0.15853 37 A12 0.00044 -0.05516 -0.00002 0.20489 38 A13 0.02686 -0.03534 -0.00001 0.22499 39 A14 -0.07296 -0.00652 0.00002 0.24985 40 A15 0.06996 -0.00155 0.00014 0.27090 41 A16 0.00400 0.00825 -0.00002 0.27518 42 A17 -0.07274 -0.00699 0.00004 0.29446 43 A18 0.06980 -0.00781 -0.00006 0.31565 44 A19 0.00390 0.01496 0.00001 0.35099 45 A20 0.01233 -0.03823 0.00000 0.35211 46 A21 0.01994 -0.02358 0.00000 0.35644 47 A22 0.00930 -0.05133 -0.00001 0.35669 48 A23 0.02108 0.01613 -0.00001 0.35786 49 A24 -0.06722 0.03302 -0.00001 0.35844 50 A25 0.02958 -0.00529 -0.00002 0.36004 51 A26 0.02389 0.01642 0.00001 0.36293 52 A27 -0.00462 0.00559 0.00000 0.37023 53 A28 -0.01953 -0.02803 -0.00001 0.37180 54 A29 0.02738 0.00675 0.00005 0.37550 55 A30 -0.02075 -0.02293 -0.00006 0.39590 56 A31 -0.00698 0.01202 -0.00005 0.41983 57 A32 -0.01625 -0.02035 -0.00003 0.47664 58 A33 0.07436 -0.05666 -0.00002 0.51412 59 A34 -0.01444 -0.04283 0.00004 0.55828 60 A35 0.02428 0.01792 -0.00004 0.58046 61 A36 -0.07443 0.02585 -0.00004 0.75479 62 A37 0.03304 0.00244 -0.00002 1.10387 63 A38 -0.00002 0.00836 -0.00004 1.21210 64 A39 -0.00105 -0.01894 0.000001000.00000 65 A40 0.01987 0.01660 0.000001000.00000 66 A41 0.00111 0.00238 0.000001000.00000 67 A42 -0.01755 0.00285 0.000001000.00000 68 A43 -0.00309 -0.01290 0.000001000.00000 69 A44 0.02472 0.01075 0.000001000.00000 70 A45 -0.00345 0.00878 0.000001000.00000 71 A46 -0.00054 -0.00664 0.000001000.00000 72 A47 -0.01796 0.00468 0.000001000.00000 73 A48 -0.00554 -0.01692 0.000001000.00000 74 A49 0.00182 -0.00212 0.000001000.00000 75 D1 -0.23639 0.01847 0.000001000.00000 76 D2 -0.13410 0.03649 0.000001000.00000 77 D3 0.23569 -0.02192 0.000001000.00000 78 D4 0.13503 -0.03892 0.000001000.00000 79 D5 0.00371 -0.00789 0.000001000.00000 80 D6 -0.15741 0.12291 0.000001000.00000 81 D7 -0.08291 0.07921 0.000001000.00000 82 D8 0.16005 -0.13631 0.000001000.00000 83 D9 -0.00107 -0.00551 0.000001000.00000 84 D10 0.07343 -0.04921 0.000001000.00000 85 D11 0.08710 -0.08821 0.000001000.00000 86 D12 -0.07402 0.04259 0.000001000.00000 87 D13 0.00048 -0.00111 0.000001000.00000 88 D14 -0.06805 -0.10891 0.000001000.00000 89 D15 0.05948 -0.08761 0.000001000.00000 90 D16 -0.14402 0.01692 0.000001000.00000 91 D17 -0.01650 0.03821 0.000001000.00000 92 D18 -0.10213 -0.00158 0.000001000.00000 93 D19 0.02539 0.01972 0.000001000.00000 94 D20 0.04629 0.01281 0.000001000.00000 95 D21 0.07556 0.01505 0.000001000.00000 96 D22 0.11109 -0.00476 0.000001000.00000 97 D23 -0.03654 0.00878 0.000001000.00000 98 D24 -0.00728 0.01102 0.000001000.00000 99 D25 0.02826 -0.00879 0.000001000.00000 100 D26 -0.10167 0.00652 0.000001000.00000 101 D27 -0.07240 0.00876 0.000001000.00000 102 D28 -0.03687 -0.01105 0.000001000.00000 103 D29 0.14588 -0.00757 0.000001000.00000 104 D30 0.01635 -0.03024 0.000001000.00000 105 D31 0.06976 0.12140 0.000001000.00000 106 D32 -0.05978 0.09874 0.000001000.00000 107 D33 0.05028 0.03661 0.000001000.00000 108 D34 -0.07925 0.01395 0.000001000.00000 109 D35 0.04430 -0.00568 0.000001000.00000 110 D36 0.00626 -0.00659 0.000001000.00000 111 D37 -0.03719 0.00917 0.000001000.00000 112 D38 -0.04350 -0.00915 0.000001000.00000 113 D39 -0.08154 -0.01005 0.000001000.00000 114 D40 -0.12499 0.00571 0.000001000.00000 115 D41 0.11964 -0.00387 0.000001000.00000 116 D42 0.08161 -0.00477 0.000001000.00000 117 D43 0.03816 0.01099 0.000001000.00000 118 D44 0.03022 -0.03129 0.000001000.00000 119 D45 0.02660 -0.07419 0.000001000.00000 120 D46 -0.00647 0.01616 0.000001000.00000 121 D47 -0.01008 -0.02674 0.000001000.00000 122 D48 0.03401 -0.10745 0.000001000.00000 123 D49 0.03039 -0.15036 0.000001000.00000 124 D50 -0.01391 0.00419 0.000001000.00000 125 D51 -0.01464 0.00751 0.000001000.00000 126 D52 -0.02244 0.02650 0.000001000.00000 127 D53 -0.02088 0.07336 0.000001000.00000 128 D54 -0.02160 0.07669 0.000001000.00000 129 D55 -0.02941 0.09568 0.000001000.00000 130 D56 0.01898 -0.05018 0.000001000.00000 131 D57 0.01826 -0.04686 0.000001000.00000 132 D58 0.01045 -0.02786 0.000001000.00000 133 D59 0.00200 0.00761 0.000001000.00000 134 D60 -0.00087 -0.01870 0.000001000.00000 135 D61 0.00412 0.04697 0.000001000.00000 136 D62 0.00125 0.02067 0.000001000.00000 137 D63 -0.07731 0.04534 0.000001000.00000 138 D64 0.00683 -0.02969 0.000001000.00000 139 D65 -0.03440 0.10231 0.000001000.00000 140 D66 -0.07306 0.07528 0.000001000.00000 141 D67 0.01108 0.00025 0.000001000.00000 142 D68 -0.03015 0.13224 0.000001000.00000 143 D69 0.07238 -0.05839 0.000001000.00000 144 D70 0.06421 -0.03763 0.000001000.00000 145 D71 0.06426 -0.03924 0.000001000.00000 146 D72 0.03019 -0.10295 0.000001000.00000 147 D73 0.02202 -0.08219 0.000001000.00000 148 D74 0.02207 -0.08380 0.000001000.00000 149 D75 -0.01033 0.02748 0.000001000.00000 150 D76 -0.01850 0.04824 0.000001000.00000 151 D77 -0.01844 0.04664 0.000001000.00000 152 D78 -0.00198 0.00458 0.000001000.00000 153 D79 -0.00167 -0.01839 0.000001000.00000 154 D80 0.00949 -0.00873 0.000001000.00000 155 D81 -0.00099 0.02984 0.000001000.00000 156 D82 -0.00069 0.00688 0.000001000.00000 157 D83 0.01048 0.01654 0.000001000.00000 158 D84 -0.01137 0.02689 0.000001000.00000 159 D85 -0.01106 0.00392 0.000001000.00000 160 D86 0.00010 0.01358 0.000001000.00000 RFO step: Lambda0=1.923971392D-09 Lambda=-1.07382718D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06186155 RMS(Int)= 0.00226023 Iteration 2 RMS(Cart)= 0.00272767 RMS(Int)= 0.00060388 Iteration 3 RMS(Cart)= 0.00000337 RMS(Int)= 0.00060387 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00060387 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66245 0.00000 0.00000 -0.00087 -0.00063 2.66182 R2 2.66277 -0.00006 0.00000 0.00311 0.00338 2.66615 R3 2.06532 0.00000 0.00000 -0.00122 -0.00122 2.06410 R4 2.66172 -0.00003 0.00000 -0.00351 -0.00425 2.65747 R5 2.81413 -0.00002 0.00000 -0.00105 -0.00111 2.81302 R6 4.08709 -0.00001 0.00000 0.05376 0.05358 4.14067 R7 2.06536 0.00000 0.00000 0.00174 0.00174 2.06710 R8 2.81427 0.00001 0.00000 0.00902 0.00890 2.82317 R9 4.08573 0.00001 0.00000 -0.03989 -0.03997 4.04576 R10 2.30655 0.00000 0.00000 0.00108 0.00108 2.30763 R11 2.30655 -0.00003 0.00000 -0.00101 -0.00101 2.30554 R12 2.63247 0.00000 0.00000 -0.00415 -0.00384 2.62863 R13 2.08320 -0.00002 0.00000 -0.00279 -0.00279 2.08041 R14 2.81695 -0.00012 0.00000 -0.01575 -0.01582 2.80113 R15 2.64030 0.00006 0.00000 0.00520 0.00581 2.64611 R16 2.07989 0.00000 0.00000 0.00083 0.00083 2.08072 R17 2.63246 0.00002 0.00000 0.00431 0.00458 2.63704 R18 2.07986 0.00002 0.00000 0.00090 0.00090 2.08076 R19 2.08315 0.00002 0.00000 0.00205 0.00205 2.08521 R20 2.81646 0.00009 0.00000 0.01504 0.01498 2.83143 R21 2.12110 -0.00001 0.00000 -0.00042 -0.00042 2.12068 R22 2.12811 -0.00002 0.00000 -0.00177 -0.00177 2.12634 R23 2.87797 0.00002 0.00000 0.00310 0.00291 2.88088 R24 2.12108 0.00001 0.00000 -0.00094 -0.00094 2.12015 R25 2.12800 0.00002 0.00000 0.00353 0.00353 2.13153 A1 1.88433 0.00000 0.00000 -0.00295 -0.00298 1.88135 A2 2.20161 0.00001 0.00000 0.00907 0.00888 2.21049 A3 2.10352 0.00000 0.00000 -0.00556 -0.00549 2.09803 A4 1.54648 0.00000 0.00000 -0.01009 -0.00960 1.53688 A5 1.86759 -0.00001 0.00000 -0.00036 -0.00018 1.86740 A6 1.87765 0.00001 0.00000 -0.01489 -0.01605 1.86160 A7 1.74540 0.00000 0.00000 0.02051 0.02117 1.76657 A8 2.20158 0.00000 0.00000 -0.00742 -0.00773 2.19385 A9 1.86738 0.00000 0.00000 -0.00025 -0.00011 1.86727 A10 1.87746 0.00001 0.00000 0.01620 0.01507 1.89253 A11 2.10320 0.00000 0.00000 0.00609 0.00632 2.10952 A12 1.54656 0.00000 0.00000 0.01887 0.01930 1.56586 A13 1.74669 -0.00002 0.00000 -0.03565 -0.03494 1.71176 A14 1.90279 -0.00001 0.00000 -0.00009 -0.00051 1.90228 A15 2.02850 -0.00001 0.00000 0.00143 0.00163 2.03012 A16 2.35186 0.00002 0.00000 -0.00128 -0.00108 2.35078 A17 1.90264 0.00002 0.00000 0.00342 0.00310 1.90573 A18 2.02830 0.00000 0.00000 -0.00440 -0.00424 2.02406 A19 2.35221 -0.00002 0.00000 0.00099 0.00115 2.35336 A20 1.68847 0.00001 0.00000 -0.01565 -0.01516 1.67331 A21 1.71104 0.00000 0.00000 0.01169 0.01173 1.72277 A22 1.65517 -0.00001 0.00000 -0.02902 -0.02931 1.62587 A23 2.09390 0.00000 0.00000 0.00219 0.00242 2.09632 A24 2.09291 0.00002 0.00000 0.02087 0.01939 2.11230 A25 2.02928 -0.00001 0.00000 -0.01020 -0.00956 2.01972 A26 2.06326 0.00001 0.00000 0.00724 0.00650 2.06976 A27 2.10719 -0.00001 0.00000 -0.00434 -0.00400 2.10319 A28 2.10015 -0.00001 0.00000 -0.00444 -0.00409 2.09606 A29 2.06331 -0.00003 0.00000 -0.00716 -0.00792 2.05539 A30 2.10013 0.00001 0.00000 0.00271 0.00308 2.10321 A31 2.10710 0.00001 0.00000 0.00399 0.00436 2.11147 A32 1.68836 0.00002 0.00000 0.01835 0.01873 1.70709 A33 1.71095 0.00001 0.00000 -0.01460 -0.01457 1.69638 A34 1.65556 -0.00003 0.00000 0.02100 0.02083 1.67638 A35 2.09393 -0.00001 0.00000 0.00201 0.00230 2.09623 A36 2.09318 -0.00001 0.00000 -0.01971 -0.02104 2.07214 A37 2.02893 0.00002 0.00000 0.00790 0.00861 2.03754 A38 1.92146 -0.00002 0.00000 -0.00965 -0.00854 1.91292 A39 1.87548 -0.00002 0.00000 0.00289 0.00395 1.87943 A40 1.98191 0.00003 0.00000 0.00447 0.00090 1.98281 A41 1.85769 0.00001 0.00000 -0.00228 -0.00282 1.85487 A42 1.91885 0.00000 0.00000 0.00253 0.00362 1.92247 A43 1.90374 0.00000 0.00000 0.00174 0.00274 1.90648 A44 1.98207 -0.00002 0.00000 -0.00333 -0.00687 1.97520 A45 1.92122 0.00001 0.00000 0.00836 0.00951 1.93073 A46 1.87544 0.00001 0.00000 -0.00497 -0.00400 1.87144 A47 1.91892 0.00000 0.00000 0.00085 0.00205 1.92097 A48 1.90374 0.00001 0.00000 -0.00274 -0.00189 1.90184 A49 1.85775 -0.00001 0.00000 0.00190 0.00138 1.85913 D1 -0.00938 0.00000 0.00000 -0.02704 -0.02681 -0.03619 D2 3.12405 0.00000 0.00000 -0.02087 -0.02056 3.10349 D3 0.00958 0.00000 0.00000 0.01456 0.01439 0.02397 D4 -3.12405 0.00000 0.00000 0.01385 0.01358 -3.11047 D5 0.00155 -0.00001 0.00000 -0.01462 -0.01461 -0.01306 D6 2.64914 0.00000 0.00000 -0.01565 -0.01543 2.63371 D7 -1.77038 -0.00002 0.00000 -0.04925 -0.04873 -1.81911 D8 -2.64727 -0.00001 0.00000 -0.01896 -0.01918 -2.66645 D9 0.00031 0.00000 0.00000 -0.01999 -0.02000 -0.01968 D10 1.86398 -0.00002 0.00000 -0.05359 -0.05330 1.81068 D11 1.77354 0.00000 0.00000 -0.03577 -0.03627 1.73727 D12 -1.86206 0.00000 0.00000 -0.03681 -0.03709 -1.89915 D13 0.00160 -0.00001 0.00000 -0.07040 -0.07039 -0.06878 D14 -2.68821 0.00000 0.00000 -0.00479 -0.00471 -2.69293 D15 0.44332 0.00000 0.00000 -0.00392 -0.00371 0.43961 D16 -0.00609 0.00000 0.00000 0.00411 0.00425 -0.00185 D17 3.12544 0.00000 0.00000 0.00498 0.00524 3.13068 D18 1.94877 0.00001 0.00000 -0.00403 -0.00483 1.94394 D19 -1.20289 0.00000 0.00000 -0.00316 -0.00383 -1.20672 D20 -3.05214 0.00001 0.00000 0.05990 0.05977 -2.99237 D21 -0.92895 0.00001 0.00000 0.06108 0.06120 -0.86775 D22 1.12043 -0.00001 0.00000 0.04671 0.04733 1.16776 D23 1.00270 0.00000 0.00000 0.05723 0.05706 1.05977 D24 3.12590 0.00000 0.00000 0.05840 0.05849 -3.09879 D25 -1.10791 -0.00001 0.00000 0.04404 0.04463 -1.06328 D26 -0.94432 0.00001 0.00000 0.05389 0.05387 -0.89045 D27 1.17888 0.00001 0.00000 0.05507 0.05530 1.23418 D28 -3.05493 0.00000 0.00000 0.04070 0.04144 -3.01350 D29 0.00557 0.00000 0.00000 0.02971 0.02963 0.03520 D30 -3.12571 0.00000 0.00000 0.02190 0.02174 -3.10398 D31 2.68663 0.00000 0.00000 0.02428 0.02420 2.71083 D32 -0.44465 0.00000 0.00000 0.01648 0.01631 -0.42835 D33 -1.94954 0.00000 0.00000 0.02640 0.02708 -1.92246 D34 1.20236 0.00000 0.00000 0.01860 0.01918 1.22154 D35 -1.00549 0.00000 0.00000 0.05890 0.05914 -0.94635 D36 -3.12866 0.00000 0.00000 0.05574 0.05572 -3.07294 D37 1.10545 -0.00001 0.00000 0.04586 0.04531 1.15076 D38 3.04939 0.00000 0.00000 0.05619 0.05624 3.10563 D39 0.92622 0.00000 0.00000 0.05303 0.05282 0.97904 D40 -1.12285 -0.00001 0.00000 0.04314 0.04241 -1.08044 D41 0.94178 0.00000 0.00000 0.04911 0.04914 0.99092 D42 -1.18139 0.00000 0.00000 0.04596 0.04573 -1.13566 D43 3.05272 -0.00001 0.00000 0.03607 0.03532 3.08804 D44 -1.14992 0.00001 0.00000 0.01166 0.01208 -1.13784 D45 1.82238 0.00000 0.00000 0.00102 0.00143 1.82380 D46 -2.95347 0.00001 0.00000 0.00699 0.00702 -2.94645 D47 0.01882 0.00000 0.00000 -0.00366 -0.00363 0.01519 D48 0.58758 0.00001 0.00000 -0.02732 -0.02784 0.55974 D49 -2.72331 0.00000 0.00000 -0.03797 -0.03849 -2.76180 D50 -0.96652 0.00000 0.00000 0.09138 0.09132 -0.87520 D51 -2.98279 0.00001 0.00000 0.09753 0.09694 -2.88585 D52 1.19342 0.00001 0.00000 0.09054 0.09016 1.28358 D53 -2.72297 -0.00001 0.00000 0.12308 0.12362 -2.59935 D54 1.54393 0.00000 0.00000 0.12923 0.12925 1.67318 D55 -0.56304 0.00000 0.00000 0.12225 0.12247 -0.44057 D56 0.80379 -0.00001 0.00000 0.08758 0.08791 0.89170 D57 -1.21249 0.00001 0.00000 0.09373 0.09354 -1.11895 D58 2.96372 0.00000 0.00000 0.08675 0.08676 3.05048 D59 0.00059 0.00000 0.00000 -0.01752 -0.01753 -0.01694 D60 2.97326 0.00000 0.00000 -0.02018 -0.02020 2.95306 D61 -2.97241 0.00001 0.00000 -0.00692 -0.00693 -2.97934 D62 0.00026 0.00000 0.00000 -0.00958 -0.00960 -0.00934 D63 1.15009 -0.00002 0.00000 0.00850 0.00808 1.15817 D64 2.95348 0.00001 0.00000 0.00314 0.00311 2.95659 D65 -0.58785 0.00001 0.00000 -0.02296 -0.02253 -0.61038 D66 -1.82187 -0.00001 0.00000 0.01130 0.01090 -1.81097 D67 -0.01848 0.00001 0.00000 0.00594 0.00593 -0.01256 D68 2.72338 0.00002 0.00000 -0.02016 -0.01971 2.70366 D69 -1.19537 0.00001 0.00000 0.08812 0.08824 -1.10713 D70 0.96459 0.00000 0.00000 0.09323 0.09319 1.05779 D71 2.98078 0.00000 0.00000 0.09711 0.09758 3.07836 D72 0.56124 0.00000 0.00000 0.11839 0.11799 0.67922 D73 2.72120 -0.00001 0.00000 0.12350 0.12294 2.84414 D74 -1.54579 0.00000 0.00000 0.12738 0.12733 -1.41847 D75 -2.96571 0.00000 0.00000 0.09223 0.09209 -2.87362 D76 -0.80575 0.00000 0.00000 0.09734 0.09704 -0.70870 D77 1.21044 0.00000 0.00000 0.10121 0.10143 1.31188 D78 0.00132 0.00000 0.00000 -0.15731 -0.15719 -0.15587 D79 -2.15990 0.00000 0.00000 -0.16650 -0.16621 -2.32611 D80 2.09234 0.00000 0.00000 -0.16769 -0.16795 1.92439 D81 2.16267 -0.00001 0.00000 -0.16476 -0.16497 1.99771 D82 0.00146 -0.00001 0.00000 -0.17396 -0.17399 -0.17253 D83 -2.02949 0.00000 0.00000 -0.17515 -0.17573 -2.20522 D84 -2.08967 0.00000 0.00000 -0.16508 -0.16473 -2.25440 D85 2.03230 0.00000 0.00000 -0.17428 -0.17376 1.85855 D86 0.00136 0.00001 0.00000 -0.17547 -0.17549 -0.17414 Item Value Threshold Converged? Maximum Force 0.000118 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.289299 0.001800 NO RMS Displacement 0.061820 0.001200 NO Predicted change in Energy= 4.565726D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.061128 -0.094223 -0.423936 2 6 0 -0.273180 0.714199 0.893955 3 1 0 0.079258 1.393996 1.672883 4 6 0 -0.204466 -0.690283 0.911432 5 1 0 0.226666 -1.298329 1.712019 6 6 0 -1.354181 -1.193626 0.101056 7 6 0 -1.445000 1.082037 0.052872 8 8 0 -1.785457 -2.300208 -0.182961 9 8 0 -1.963803 2.132539 -0.287404 10 6 0 1.385201 1.408802 -0.358413 11 6 0 0.966561 0.765598 -1.518559 12 6 0 0.949608 -0.634401 -1.539637 13 6 0 1.376448 -1.307021 -0.393906 14 1 0 1.237167 2.493725 -0.244302 15 1 0 0.498243 1.335800 -2.335813 16 1 0 0.462153 -1.175094 -2.365735 17 1 0 1.217460 -2.394836 -0.299183 18 6 0 2.411985 0.803438 0.522745 19 1 0 2.221673 1.106828 1.586278 20 1 0 3.407542 1.246216 0.241822 21 6 0 2.489678 -0.715317 0.415786 22 1 0 2.519461 -1.172277 1.440010 23 1 0 3.457426 -0.998209 -0.089908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.363714 0.000000 3 H 3.345549 1.092275 0.000000 4 C 2.363407 1.406271 2.237080 0.000000 5 H 3.353532 2.229203 2.696642 1.093862 0.000000 6 C 1.408573 2.331748 3.349802 1.493957 2.259478 7 C 1.410868 1.488586 2.246133 2.327481 3.348638 8 O 2.236165 3.540252 4.535247 2.507805 2.939957 9 O 2.233065 2.503099 2.926135 3.535647 4.535053 10 C 3.760394 2.191147 2.414926 2.923304 3.599646 11 C 3.332326 2.712899 3.371571 3.065249 3.904341 12 C 3.255936 3.039129 3.897716 2.709751 3.396575 13 C 3.645369 2.909500 3.640029 2.140925 2.399374 14 H 4.196247 2.596822 2.495147 3.681295 4.384972 15 H 3.500089 3.378296 4.030953 3.891454 4.837080 16 H 3.362412 3.838714 4.801799 3.379238 4.086407 17 H 4.007184 3.648518 4.420384 2.528430 2.495783 18 C 4.659479 2.712171 2.667057 3.037778 3.256904 19 H 4.881175 2.618732 2.163310 3.093732 3.127403 20 H 5.669777 3.775716 3.625914 4.152711 4.330608 21 C 4.669125 3.147307 3.440875 2.739471 2.672330 22 H 5.061452 3.414061 3.548884 2.816290 2.312313 23 H 5.602071 4.221107 4.499122 3.808799 3.711445 6 7 8 9 10 6 C 0.000000 7 C 2.277984 0.000000 8 O 1.221143 3.407508 0.000000 9 O 3.403808 1.220041 4.437563 0.000000 10 C 3.806305 2.878536 4.882685 3.427050 0.000000 11 C 3.442028 2.895714 4.330888 3.459958 1.391011 12 C 2.883063 3.349089 3.477940 4.208564 2.399940 13 C 2.777442 3.723947 3.320928 4.795748 2.716069 14 H 4.520057 3.045520 5.667611 3.221571 1.100906 15 H 3.970869 3.089727 4.803188 3.300371 2.168441 16 H 3.063409 3.818578 3.328984 4.598387 3.399689 17 H 2.866432 4.393322 3.006655 5.533326 3.807795 18 C 4.283701 3.895476 5.267748 4.644392 1.482292 19 H 4.503854 3.974473 5.549342 4.699040 2.138386 20 H 5.352257 4.858994 6.302762 5.469644 2.115793 21 C 3.886269 4.340954 4.598604 5.332753 2.516175 22 H 4.098580 4.766869 4.736938 5.831417 3.344075 23 H 4.819358 5.327437 5.402933 6.263410 3.187461 11 12 13 14 15 11 C 0.000000 12 C 1.400260 0.000000 13 C 2.393450 1.395461 0.000000 14 H 2.164112 3.397904 3.806238 0.000000 15 H 1.101071 2.172399 3.395107 2.502242 0.000000 16 H 2.176792 1.101091 2.177488 4.308290 2.511332 17 H 3.396787 2.170162 1.103445 4.888908 4.310774 18 C 2.501521 2.908496 2.523217 2.196732 3.480973 19 H 3.366267 3.797548 3.234532 2.498751 4.290156 20 H 3.047675 3.570960 3.323930 2.550123 3.887962 21 C 2.873097 2.490390 1.498330 3.507485 3.967895 22 H 3.862640 3.410579 2.165151 4.233292 4.963125 23 H 3.369935 2.919455 2.125617 4.140892 4.387305 16 17 18 19 20 16 H 0.000000 17 H 2.515729 0.000000 18 C 4.007463 3.511611 0.000000 19 H 4.890960 4.101836 1.122215 0.000000 20 H 4.619245 4.283270 1.125213 1.798131 0.000000 21 C 3.472624 2.224972 1.524498 2.182222 2.172637 22 H 4.326225 2.492920 2.180911 2.303127 2.841382 23 H 3.765944 2.647982 2.171226 2.961058 2.269356 21 22 23 21 C 0.000000 22 H 1.121933 0.000000 23 H 1.127959 1.802977 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 2.142605 -0.003523 0.235155 2 6 0 0.282720 0.709347 -1.037555 3 1 0 -0.121149 1.359955 -1.816440 4 6 0 0.269167 -0.696826 -1.027878 5 1 0 -0.162978 -1.336328 -1.803006 6 6 0 1.463298 -1.139444 -0.246823 7 6 0 1.465404 1.138533 -0.241977 8 8 0 1.946947 -2.222763 0.042474 9 8 0 1.952829 2.214751 0.062444 10 6 0 -1.360883 1.362385 0.255980 11 6 0 -0.880128 0.758158 1.413000 12 6 0 -0.807068 -0.639459 1.458319 13 6 0 -1.243431 -1.349864 0.339290 14 1 0 -1.259671 2.449894 0.117871 15 1 0 -0.408813 1.361620 2.204235 16 1 0 -0.272354 -1.144933 2.277451 17 1 0 -1.044596 -2.432251 0.258701 18 6 0 -2.390595 0.700793 -0.580190 19 1 0 -2.246632 0.991119 -1.654597 20 1 0 -3.393394 1.109649 -0.274683 21 6 0 -2.404601 -0.817531 -0.443844 22 1 0 -2.449071 -1.294679 -1.458282 23 1 0 -3.343680 -1.128306 0.098227 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2567898 0.8597376 0.6525018 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.7354708135 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\endo\JOH_endo_OST2_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999941 0.010284 -0.000222 -0.003570 Ang= 1.25 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.509130742948E-01 A.U. after 15 cycles NFock= 14 Conv=0.40D-08 -V/T= 0.9989 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 0.001089846 -0.000253084 0.002166163 2 6 -0.001935131 0.000554876 -0.000673775 3 1 0.000488178 0.000053057 -0.000165310 4 6 -0.003067633 -0.001259719 0.000267185 5 1 -0.000134729 -0.000222417 -0.000748198 6 6 0.001491440 0.000053507 -0.000085588 7 6 0.000036754 -0.000509534 -0.000883494 8 8 0.000680925 0.001304143 0.000513564 9 8 -0.000356642 0.001125419 -0.000172715 10 6 -0.004275346 0.000631374 -0.003544562 11 6 -0.001015807 -0.001372764 -0.000291148 12 6 0.000697823 0.001271902 0.002765559 13 6 0.005020510 0.001536628 -0.000003680 14 1 -0.001022206 0.001169336 -0.000313515 15 1 0.000372689 -0.000118438 -0.000129898 16 1 0.000287617 0.000459374 0.000513838 17 1 0.000896747 0.000961268 -0.000120679 18 6 0.003964468 -0.003668921 0.002215823 19 1 0.000955922 -0.000390003 0.001131341 20 1 0.000936263 -0.000455822 -0.000192016 21 6 -0.002900689 -0.001146632 -0.002246672 22 1 -0.000972243 0.000255433 -0.000570879 23 1 -0.001238757 0.000021017 0.000568658 ------------------------------------------------------------------- Cartesian Forces: Max 0.005020510 RMS 0.001530425 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006382786 RMS 0.000919582 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 25 33 35 36 39 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 --- -0.10177 0.00070 0.00347 0.00792 0.00992 Eigenvalues --- 0.01206 0.01399 0.01563 0.01781 0.02344 Eigenvalues --- 0.02453 0.02513 0.03256 0.03436 0.03545 Eigenvalues --- 0.04325 0.04438 0.04826 0.04942 0.05646 Eigenvalues --- 0.06869 0.06899 0.07302 0.07352 0.08243 Eigenvalues --- 0.08537 0.08813 0.09329 0.09938 0.10464 Eigenvalues --- 0.10935 0.12711 0.13381 0.14966 0.15707 Eigenvalues --- 0.15836 0.20431 0.22477 0.24982 0.27483 Eigenvalues --- 0.27979 0.29495 0.31550 0.35090 0.35230 Eigenvalues --- 0.35642 0.35670 0.35785 0.35843 0.36021 Eigenvalues --- 0.36276 0.37022 0.37171 0.37572 0.39669 Eigenvalues --- 0.42220 0.47661 0.51486 0.55833 0.58021 Eigenvalues --- 0.75538 1.10398 1.212231000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R6 R9 R4 D49 R12 1 0.57048 0.55396 -0.16596 -0.15337 -0.14397 D68 D8 D6 R17 D31 1 0.13902 -0.13467 0.12511 -0.12411 0.12187 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07039 -0.00833 0.00088 -0.10177 2 R2 0.07118 0.00080 0.00044 0.00070 3 R3 -0.00091 -0.00649 0.00100 0.00347 4 R4 0.00250 -0.16596 -0.00058 0.00792 5 R5 0.00138 -0.02886 0.00074 0.00992 6 R6 -0.49049 0.57048 0.00017 0.01206 7 R7 -0.00104 -0.00655 0.00010 0.01399 8 R8 -0.00108 -0.02996 -0.00030 0.01563 9 R9 -0.42777 0.55396 -0.00016 0.01781 10 R10 -0.00275 -0.01373 -0.00004 0.02344 11 R11 -0.00265 -0.01335 -0.00024 0.02453 12 R12 0.00611 -0.14397 -0.00008 0.02513 13 R13 -0.00183 -0.00232 0.00001 0.03256 14 R14 0.00843 -0.05200 0.00051 0.03436 15 R15 -0.10420 0.09192 0.00093 0.03545 16 R16 -0.00260 0.00472 -0.00052 0.04325 17 R17 0.01063 -0.12411 -0.00045 0.04438 18 R18 -0.00260 0.00678 -0.00016 0.04826 19 R19 -0.00205 -0.00056 -0.00031 0.04942 20 R20 0.00696 -0.03402 0.00086 0.05646 21 R21 -0.00330 -0.00136 -0.00099 0.06869 22 R22 -0.00377 0.00373 0.00067 0.06899 23 R23 -0.09744 -0.01853 0.00009 0.07302 24 R24 -0.00327 0.00128 0.00043 0.07352 25 R25 -0.00401 0.00369 -0.00092 0.08243 26 A1 0.06249 -0.03185 0.00084 0.08537 27 A2 0.06471 0.02707 -0.00056 0.08813 28 A3 -0.15411 0.00869 0.00004 0.09329 29 A4 0.03451 -0.06354 0.00007 0.09938 30 A5 0.03692 0.02238 0.00082 0.10464 31 A6 0.01093 -0.00615 -0.00007 0.10935 32 A7 0.04878 -0.04841 -0.00054 0.12711 33 A8 0.06648 0.03344 0.00071 0.13381 34 A9 0.04096 0.02477 0.00116 0.14966 35 A10 0.06595 -0.03348 -0.00036 0.15707 36 A11 -0.16238 0.00748 0.00017 0.15836 37 A12 -0.00056 -0.06372 0.00114 0.20431 38 A13 0.02643 -0.03253 0.00079 0.22477 39 A14 -0.07563 -0.00641 0.00013 0.24982 40 A15 0.07105 -0.00168 -0.00048 0.27483 41 A16 0.00481 0.00813 0.00841 0.27979 42 A17 -0.07294 -0.00810 -0.00354 0.29495 43 A18 0.07009 -0.00685 0.00276 0.31550 44 A19 0.00371 0.01507 -0.00155 0.35090 45 A20 0.01173 -0.03513 0.00056 0.35230 46 A21 0.01957 -0.02298 0.00008 0.35642 47 A22 0.01202 -0.04959 0.00069 0.35670 48 A23 0.02209 0.01318 0.00050 0.35785 49 A24 -0.06805 0.02940 0.00050 0.35843 50 A25 0.02994 -0.00460 0.00160 0.36021 51 A26 0.02273 0.01671 -0.00076 0.36276 52 A27 -0.00394 0.00516 0.00014 0.37022 53 A28 -0.01884 -0.02884 0.00015 0.37171 54 A29 0.02813 0.00684 -0.00200 0.37572 55 A30 -0.02099 -0.02339 0.00187 0.39669 56 A31 -0.00752 0.01131 0.00159 0.42220 57 A32 -0.01596 -0.02850 0.00044 0.47661 58 A33 0.07561 -0.05722 0.00096 0.51486 59 A34 -0.01681 -0.03822 -0.00280 0.55833 60 A35 0.02214 0.02054 -0.00022 0.58021 61 A36 -0.07219 0.02781 -0.00069 0.75538 62 A37 0.03229 0.00292 0.00193 1.10398 63 A38 0.00094 0.01071 -0.00030 1.21223 64 A39 -0.00304 -0.01622 0.000001000.00000 65 A40 0.02158 0.01272 0.000001000.00000 66 A41 0.00162 0.00158 0.000001000.00000 67 A42 -0.01877 0.00206 0.000001000.00000 68 A43 -0.00319 -0.01213 0.000001000.00000 69 A44 0.02246 0.01570 0.000001000.00000 70 A45 -0.00438 0.00716 0.000001000.00000 71 A46 0.00173 -0.00822 0.000001000.00000 72 A47 -0.01679 0.00362 0.000001000.00000 73 A48 -0.00509 -0.01856 0.000001000.00000 74 A49 0.00139 -0.00161 0.000001000.00000 75 D1 -0.23372 0.02317 0.000001000.00000 76 D2 -0.13209 0.04104 0.000001000.00000 77 D3 0.23518 -0.02233 0.000001000.00000 78 D4 0.13467 -0.03643 0.000001000.00000 79 D5 0.00365 -0.00985 0.000001000.00000 80 D6 -0.15781 0.12511 0.000001000.00000 81 D7 -0.08384 0.08539 0.000001000.00000 82 D8 0.16109 -0.13467 0.000001000.00000 83 D9 -0.00036 0.00030 0.000001000.00000 84 D10 0.07361 -0.03943 0.000001000.00000 85 D11 0.08653 -0.08692 0.000001000.00000 86 D12 -0.07492 0.04805 0.000001000.00000 87 D13 -0.00095 0.00832 0.000001000.00000 88 D14 -0.06791 -0.10781 0.000001000.00000 89 D15 0.05980 -0.09009 0.000001000.00000 90 D16 -0.14462 0.01316 0.000001000.00000 91 D17 -0.01691 0.03088 0.000001000.00000 92 D18 -0.10048 -0.00580 0.000001000.00000 93 D19 0.02723 0.01192 0.000001000.00000 94 D20 0.04189 0.01310 0.000001000.00000 95 D21 0.07182 0.01322 0.000001000.00000 96 D22 0.10749 -0.00452 0.000001000.00000 97 D23 -0.04099 0.00795 0.000001000.00000 98 D24 -0.01107 0.00807 0.000001000.00000 99 D25 0.02460 -0.00967 0.000001000.00000 100 D26 -0.10465 0.00491 0.000001000.00000 101 D27 -0.07473 0.00503 0.000001000.00000 102 D28 -0.03906 -0.01272 0.000001000.00000 103 D29 0.14310 -0.01375 0.000001000.00000 104 D30 0.01490 -0.03626 0.000001000.00000 105 D31 0.06546 0.12187 0.000001000.00000 106 D32 -0.06274 0.09936 0.000001000.00000 107 D33 0.05014 0.02820 0.000001000.00000 108 D34 -0.07807 0.00569 0.000001000.00000 109 D35 0.04144 -0.00979 0.000001000.00000 110 D36 0.00409 -0.01068 0.000001000.00000 111 D37 -0.03981 0.00465 0.000001000.00000 112 D38 -0.04705 -0.01093 0.000001000.00000 113 D39 -0.08440 -0.01182 0.000001000.00000 114 D40 -0.12830 0.00351 0.000001000.00000 115 D41 0.11545 -0.00553 0.000001000.00000 116 D42 0.07810 -0.00642 0.000001000.00000 117 D43 0.03420 0.00891 0.000001000.00000 118 D44 0.02805 -0.03156 0.000001000.00000 119 D45 0.02578 -0.07836 0.000001000.00000 120 D46 -0.00781 0.01419 0.000001000.00000 121 D47 -0.01009 -0.03261 0.000001000.00000 122 D48 0.03724 -0.10658 0.000001000.00000 123 D49 0.03496 -0.15337 0.000001000.00000 124 D50 -0.01774 0.00977 0.000001000.00000 125 D51 -0.01848 0.01116 0.000001000.00000 126 D52 -0.02604 0.02979 0.000001000.00000 127 D53 -0.02883 0.07732 0.000001000.00000 128 D54 -0.02958 0.07871 0.000001000.00000 129 D55 -0.03713 0.09734 0.000001000.00000 130 D56 0.01477 -0.04157 0.000001000.00000 131 D57 0.01402 -0.04019 0.000001000.00000 132 D58 0.00647 -0.02156 0.000001000.00000 133 D59 0.00404 0.00319 0.000001000.00000 134 D60 0.00092 -0.02953 0.000001000.00000 135 D61 0.00475 0.04621 0.000001000.00000 136 D62 0.00163 0.01349 0.000001000.00000 137 D63 -0.07975 0.04816 0.000001000.00000 138 D64 0.00618 -0.03204 0.000001000.00000 139 D65 -0.03274 0.10255 0.000001000.00000 140 D66 -0.07525 0.08463 0.000001000.00000 141 D67 0.01068 0.00443 0.000001000.00000 142 D68 -0.02824 0.13902 0.000001000.00000 143 D69 0.06893 -0.05188 0.000001000.00000 144 D70 0.06013 -0.02992 0.000001000.00000 145 D71 0.06046 -0.03274 0.000001000.00000 146 D72 0.02405 -0.10100 0.000001000.00000 147 D73 0.01525 -0.07904 0.000001000.00000 148 D74 0.01558 -0.08187 0.000001000.00000 149 D75 -0.01491 0.03311 0.000001000.00000 150 D76 -0.02371 0.05507 0.000001000.00000 151 D77 -0.02338 0.05225 0.000001000.00000 152 D78 0.00272 0.00159 0.000001000.00000 153 D79 0.00487 -0.02213 0.000001000.00000 154 D80 0.01564 -0.01148 0.000001000.00000 155 D81 0.00528 0.02647 0.000001000.00000 156 D82 0.00743 0.00275 0.000001000.00000 157 D83 0.01820 0.01339 0.000001000.00000 158 D84 -0.00535 0.02249 0.000001000.00000 159 D85 -0.00320 -0.00122 0.000001000.00000 160 D86 0.00757 0.00942 0.000001000.00000 RFO step: Lambda0=7.566691155D-06 Lambda=-9.63855617D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02673761 RMS(Int)= 0.00055551 Iteration 2 RMS(Cart)= 0.00062805 RMS(Int)= 0.00016396 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00016396 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66182 -0.00071 0.00000 -0.00042 -0.00039 2.66143 R2 2.66615 -0.00088 0.00000 -0.00312 -0.00305 2.66310 R3 2.06410 0.00007 0.00000 0.00111 0.00111 2.06521 R4 2.65747 0.00080 0.00000 0.00540 0.00521 2.66268 R5 2.81302 -0.00039 0.00000 0.00011 0.00013 2.81315 R6 4.14067 -0.00014 0.00000 -0.04502 -0.04509 4.09558 R7 2.06710 -0.00048 0.00000 -0.00195 -0.00195 2.06515 R8 2.82317 -0.00290 0.00000 -0.01187 -0.01192 2.81125 R9 4.04576 0.00144 0.00000 0.03532 0.03531 4.08107 R10 2.30763 -0.00154 0.00000 -0.00136 -0.00136 2.30626 R11 2.30554 0.00117 0.00000 0.00092 0.00092 2.30646 R12 2.62863 -0.00087 0.00000 0.00205 0.00213 2.63076 R13 2.08041 0.00126 0.00000 0.00343 0.00343 2.08384 R14 2.80113 0.00638 0.00000 0.02204 0.02203 2.82315 R15 2.64611 -0.00196 0.00000 -0.00488 -0.00471 2.64139 R16 2.08072 -0.00012 0.00000 -0.00042 -0.00042 2.08030 R17 2.63704 -0.00189 0.00000 -0.00586 -0.00577 2.63127 R18 2.08076 -0.00074 0.00000 -0.00150 -0.00150 2.07926 R19 2.08521 -0.00109 0.00000 -0.00284 -0.00284 2.08237 R20 2.83143 -0.00528 0.00000 -0.01974 -0.01976 2.81167 R21 2.12068 0.00080 0.00000 0.00138 0.00138 2.12206 R22 2.12634 0.00070 0.00000 0.00208 0.00208 2.12843 R23 2.88088 -0.00177 0.00000 -0.00441 -0.00445 2.87643 R24 2.12015 -0.00065 0.00000 -0.00035 -0.00035 2.11979 R25 2.13153 -0.00132 0.00000 -0.00381 -0.00381 2.12772 A1 1.88135 0.00095 0.00000 0.00504 0.00490 1.88625 A2 2.21049 -0.00016 0.00000 -0.00265 -0.00276 2.20773 A3 2.09803 -0.00013 0.00000 -0.00526 -0.00526 2.09276 A4 1.53688 0.00018 0.00000 0.00529 0.00535 1.54222 A5 1.86740 0.00039 0.00000 0.00013 0.00011 1.86751 A6 1.86160 -0.00042 0.00000 0.00658 0.00641 1.86801 A7 1.76657 -0.00003 0.00000 0.00341 0.00353 1.77010 A8 2.19385 0.00058 0.00000 0.00978 0.00963 2.20349 A9 1.86727 -0.00026 0.00000 0.00118 0.00117 1.86843 A10 1.89253 -0.00029 0.00000 -0.00653 -0.00660 1.88593 A11 2.10952 -0.00022 0.00000 -0.00470 -0.00465 2.10486 A12 1.56586 -0.00041 0.00000 -0.01460 -0.01451 1.55135 A13 1.71176 0.00055 0.00000 0.00986 0.00995 1.72170 A14 1.90228 0.00020 0.00000 -0.00044 -0.00065 1.90163 A15 2.03012 0.00016 0.00000 0.00036 0.00045 2.03057 A16 2.35078 -0.00036 0.00000 0.00007 0.00016 2.35094 A17 1.90573 -0.00127 0.00000 -0.00471 -0.00482 1.90091 A18 2.02406 0.00091 0.00000 0.00497 0.00503 2.02909 A19 2.35336 0.00036 0.00000 -0.00026 -0.00021 2.35315 A20 1.67331 0.00020 0.00000 0.00549 0.00575 1.67905 A21 1.72277 -0.00042 0.00000 -0.00686 -0.00698 1.71579 A22 1.62587 0.00020 0.00000 0.02349 0.02346 1.64933 A23 2.09632 -0.00001 0.00000 -0.00126 -0.00123 2.09509 A24 2.11230 -0.00099 0.00000 -0.01281 -0.01329 2.09902 A25 2.01972 0.00100 0.00000 0.00623 0.00638 2.02610 A26 2.06976 -0.00084 0.00000 -0.00609 -0.00625 2.06351 A27 2.10319 0.00048 0.00000 0.00394 0.00401 2.10720 A28 2.09606 0.00041 0.00000 0.00285 0.00293 2.09899 A29 2.05539 0.00151 0.00000 0.00865 0.00850 2.06389 A30 2.10321 -0.00089 0.00000 -0.00358 -0.00353 2.09968 A31 2.11147 -0.00058 0.00000 -0.00360 -0.00355 2.10792 A32 1.70709 -0.00076 0.00000 -0.01268 -0.01245 1.69464 A33 1.69638 0.00011 0.00000 0.00762 0.00750 1.70388 A34 1.67638 0.00080 0.00000 -0.01552 -0.01545 1.66093 A35 2.09623 0.00016 0.00000 -0.00020 -0.00015 2.09608 A36 2.07214 0.00062 0.00000 0.01420 0.01370 2.08584 A37 2.03754 -0.00083 0.00000 -0.00548 -0.00530 2.03224 A38 1.91292 0.00109 0.00000 0.00715 0.00746 1.92038 A39 1.87943 0.00105 0.00000 0.00064 0.00093 1.88036 A40 1.98281 -0.00150 0.00000 0.00103 0.00006 1.98287 A41 1.85487 -0.00032 0.00000 0.00078 0.00061 1.85548 A42 1.92247 -0.00014 0.00000 -0.00541 -0.00506 1.91741 A43 1.90648 -0.00009 0.00000 -0.00414 -0.00392 1.90256 A44 1.97520 0.00139 0.00000 0.00653 0.00558 1.98079 A45 1.93073 -0.00060 0.00000 -0.00708 -0.00678 1.92395 A46 1.87144 -0.00079 0.00000 -0.00019 0.00006 1.87150 A47 1.92097 -0.00024 0.00000 -0.00056 -0.00017 1.92081 A48 1.90184 -0.00024 0.00000 0.00139 0.00156 1.90340 A49 1.85913 0.00042 0.00000 -0.00033 -0.00048 1.85865 D1 -0.03619 0.00047 0.00000 0.02981 0.02988 -0.00631 D2 3.10349 0.00027 0.00000 0.02301 0.02308 3.12656 D3 0.02397 -0.00047 0.00000 -0.02198 -0.02197 0.00200 D4 -3.11047 -0.00032 0.00000 -0.02164 -0.02166 -3.13213 D5 -0.01306 0.00015 0.00000 -0.01581 -0.01584 -0.02890 D6 2.63371 0.00025 0.00000 -0.00499 -0.00496 2.62875 D7 -1.81911 0.00064 0.00000 0.00399 0.00408 -1.81503 D8 -2.66645 -0.00006 0.00000 0.00197 0.00190 -2.66455 D9 -0.01968 0.00004 0.00000 0.01278 0.01279 -0.00690 D10 1.81068 0.00043 0.00000 0.02177 0.02182 1.83251 D11 1.73727 -0.00002 0.00000 -0.00465 -0.00480 1.73247 D12 -1.89915 0.00008 0.00000 0.00616 0.00608 -1.89307 D13 -0.06878 0.00047 0.00000 0.01515 0.01512 -0.05366 D14 -2.69293 0.00009 0.00000 0.02077 0.02076 -2.67216 D15 0.43961 -0.00011 0.00000 0.02037 0.02039 0.46000 D16 -0.00185 0.00026 0.00000 0.00511 0.00512 0.00327 D17 3.13068 0.00006 0.00000 0.00471 0.00475 3.13543 D18 1.94394 -0.00008 0.00000 0.01375 0.01364 1.95758 D19 -1.20672 -0.00027 0.00000 0.01335 0.01327 -1.19345 D20 -2.99237 -0.00028 0.00000 -0.00840 -0.00843 -3.00081 D21 -0.86775 -0.00033 0.00000 -0.00985 -0.00983 -0.87758 D22 1.16776 0.00067 0.00000 0.00024 0.00038 1.16814 D23 1.05977 -0.00009 0.00000 -0.00870 -0.00867 1.05109 D24 -3.09879 -0.00015 0.00000 -0.01015 -0.01007 -3.10886 D25 -1.06328 0.00086 0.00000 -0.00006 0.00014 -1.06315 D26 -0.89045 -0.00037 0.00000 -0.01240 -0.01239 -0.90284 D27 1.23418 -0.00043 0.00000 -0.01385 -0.01379 1.22039 D28 -3.01350 0.00058 0.00000 -0.00376 -0.00358 -3.01708 D29 0.03520 -0.00034 0.00000 -0.02687 -0.02682 0.00838 D30 -3.10398 -0.00009 0.00000 -0.01829 -0.01824 -3.12222 D31 2.71083 0.00003 0.00000 -0.01185 -0.01192 2.69892 D32 -0.42835 0.00028 0.00000 -0.00327 -0.00334 -0.43169 D33 -1.92246 -0.00016 0.00000 -0.02395 -0.02388 -1.94634 D34 1.22154 0.00009 0.00000 -0.01538 -0.01530 1.20624 D35 -0.94635 0.00013 0.00000 -0.01048 -0.01048 -0.95683 D36 -3.07294 0.00011 0.00000 -0.00914 -0.00917 -3.08211 D37 1.15076 0.00079 0.00000 -0.00185 -0.00202 1.14874 D38 3.10563 -0.00025 0.00000 -0.01333 -0.01337 3.09226 D39 0.97904 -0.00027 0.00000 -0.01198 -0.01206 0.96698 D40 -1.08044 0.00040 0.00000 -0.00470 -0.00491 -1.08535 D41 0.99092 -0.00001 0.00000 -0.00697 -0.00701 0.98392 D42 -1.13566 -0.00002 0.00000 -0.00563 -0.00570 -1.14136 D43 3.08804 0.00065 0.00000 0.00166 0.00145 3.08949 D44 -1.13784 -0.00065 0.00000 -0.01448 -0.01443 -1.15227 D45 1.82380 -0.00028 0.00000 -0.00983 -0.00977 1.81403 D46 -2.94645 -0.00027 0.00000 -0.00947 -0.00944 -2.95589 D47 0.01519 0.00009 0.00000 -0.00481 -0.00478 0.01041 D48 0.55974 -0.00047 0.00000 0.01435 0.01420 0.57394 D49 -2.76180 -0.00011 0.00000 0.01900 0.01886 -2.74294 D50 -0.87520 0.00046 0.00000 -0.04393 -0.04391 -0.91911 D51 -2.88585 -0.00030 0.00000 -0.04893 -0.04906 -2.93491 D52 1.28358 0.00003 0.00000 -0.04480 -0.04479 1.23879 D53 -2.59935 0.00025 0.00000 -0.06298 -0.06282 -2.66217 D54 1.67318 -0.00051 0.00000 -0.06797 -0.06796 1.60522 D55 -0.44057 -0.00017 0.00000 -0.06385 -0.06369 -0.50426 D56 0.89170 0.00024 0.00000 -0.03888 -0.03876 0.85294 D57 -1.11895 -0.00052 0.00000 -0.04387 -0.04391 -1.16286 D58 3.05048 -0.00019 0.00000 -0.03975 -0.03964 3.01085 D59 -0.01694 -0.00019 0.00000 0.00595 0.00593 -0.01101 D60 2.95306 0.00001 0.00000 0.01511 0.01510 2.96816 D61 -2.97934 -0.00056 0.00000 0.00120 0.00117 -2.97816 D62 -0.00934 -0.00036 0.00000 0.01036 0.01034 0.00101 D63 1.15817 0.00036 0.00000 -0.00935 -0.00940 1.14877 D64 2.95659 0.00005 0.00000 -0.00830 -0.00833 2.94826 D65 -0.61038 -0.00029 0.00000 0.01266 0.01277 -0.59761 D66 -1.81097 0.00018 0.00000 -0.01856 -0.01863 -1.82960 D67 -0.01256 -0.00012 0.00000 -0.01751 -0.01755 -0.03011 D68 2.70366 -0.00046 0.00000 0.00345 0.00354 2.70720 D69 -1.10713 -0.00004 0.00000 -0.04196 -0.04206 -1.14919 D70 1.05779 0.00022 0.00000 -0.04330 -0.04337 1.01441 D71 3.07836 -0.00005 0.00000 -0.04753 -0.04746 3.03091 D72 0.67922 -0.00031 0.00000 -0.06253 -0.06270 0.61652 D73 2.84414 -0.00006 0.00000 -0.06387 -0.06402 2.78012 D74 -1.41847 -0.00032 0.00000 -0.06811 -0.06810 -1.48657 D75 -2.87362 -0.00042 0.00000 -0.04120 -0.04133 -2.91495 D76 -0.70870 -0.00016 0.00000 -0.04254 -0.04265 -0.75135 D77 1.31188 -0.00043 0.00000 -0.04677 -0.04674 1.26514 D78 -0.15587 0.00043 0.00000 0.08229 0.08231 -0.07356 D79 -2.32611 0.00038 0.00000 0.08721 0.08724 -2.23887 D80 1.92439 0.00016 0.00000 0.08713 0.08702 2.01141 D81 1.99771 0.00067 0.00000 0.08828 0.08826 2.08596 D82 -0.17253 0.00062 0.00000 0.09321 0.09319 -0.07934 D83 -2.20522 0.00039 0.00000 0.09312 0.09297 -2.11225 D84 -2.25440 0.00015 0.00000 0.08373 0.08387 -2.17053 D85 1.85855 0.00010 0.00000 0.08866 0.08880 1.94735 D86 -0.17414 -0.00013 0.00000 0.08857 0.08858 -0.08556 Item Value Threshold Converged? Maximum Force 0.006383 0.000450 NO RMS Force 0.000920 0.000300 NO Maximum Displacement 0.133383 0.001800 NO RMS Displacement 0.026723 0.001200 NO Predicted change in Energy=-5.446163D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.076958 -0.084908 -0.400850 2 6 0 -0.271941 0.712910 0.890485 3 1 0 0.079581 1.386162 1.676304 4 6 0 -0.210205 -0.694704 0.903421 5 1 0 0.222062 -1.315351 1.692229 6 6 0 -1.355537 -1.189095 0.092931 7 6 0 -1.450922 1.089291 0.063183 8 8 0 -1.781467 -2.292560 -0.207694 9 8 0 -1.965488 2.144116 -0.271858 10 6 0 1.362887 1.408550 -0.350709 11 6 0 0.951569 0.766057 -1.515210 12 6 0 0.963422 -0.631460 -1.538757 13 6 0 1.398583 -1.306157 -0.401122 14 1 0 1.202388 2.493101 -0.232463 15 1 0 0.473395 1.330632 -2.330362 16 1 0 0.495917 -1.176656 -2.372338 17 1 0 1.251592 -2.394786 -0.314200 18 6 0 2.426508 0.804483 0.507018 19 1 0 2.291791 1.130045 1.573256 20 1 0 3.416855 1.222875 0.171239 21 6 0 2.479497 -0.714939 0.433057 22 1 0 2.455025 -1.151426 1.466108 23 1 0 3.460760 -1.026823 -0.022568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.358420 0.000000 3 H 3.336057 1.092862 0.000000 4 C 2.357486 1.409027 2.238600 0.000000 5 H 3.343719 2.236219 2.705315 1.092829 0.000000 6 C 1.408366 2.329785 3.346428 1.487650 2.250003 7 C 1.409252 1.488653 2.243375 2.329811 3.351860 8 O 2.235699 3.538011 4.532764 2.501317 2.928954 9 O 2.235535 2.503496 2.924404 3.538531 4.539926 10 C 3.750395 2.167288 2.399199 2.910522 3.590921 11 C 3.337352 2.699475 3.366104 3.055048 3.892570 12 C 3.292030 3.038860 3.897254 2.710283 3.384759 13 C 3.683861 2.921563 3.647472 2.159608 2.401334 14 H 4.174757 2.569773 2.475762 3.667118 4.378331 15 H 3.497295 3.363177 4.026356 3.876423 4.821372 16 H 3.420287 3.847866 4.809664 3.385481 4.076142 17 H 4.052442 3.664723 4.430720 2.551417 2.500174 18 C 4.679363 2.727097 2.685823 3.058913 3.279939 19 H 4.945621 2.685684 2.229369 3.168339 3.205915 20 H 5.676228 3.792703 3.664598 4.167585 4.354618 21 C 4.674785 3.133433 3.423432 2.730595 2.653681 22 H 5.016160 3.353123 3.482280 2.762003 2.250362 23 H 5.629975 4.218221 4.487876 3.800492 3.675995 6 7 8 9 10 6 C 0.000000 7 C 2.280575 0.000000 8 O 1.220421 3.408746 0.000000 9 O 3.408138 1.220528 4.440955 0.000000 10 C 3.786080 2.861949 4.858563 3.409598 0.000000 11 C 3.425124 2.892710 4.305139 3.457484 1.392136 12 C 2.889798 3.369904 3.473528 4.229347 2.394300 13 C 2.800530 3.751457 3.335135 4.820588 2.715410 14 H 4.495267 3.016313 5.639730 3.187284 1.102721 15 H 3.945423 3.080633 4.766303 3.293531 2.171703 16 H 3.083113 3.854407 3.334277 4.636600 3.394394 17 H 2.901133 4.425471 3.036650 5.563545 3.805139 18 C 4.295309 3.913127 5.273475 4.657349 1.493948 19 H 4.568673 4.036072 5.610476 4.749443 2.154545 20 H 5.347846 4.870809 6.286845 5.478562 2.127367 21 C 3.879175 4.340535 4.588601 5.331885 2.523947 22 H 4.050608 4.716507 4.695920 5.781182 3.323713 23 H 4.820414 5.348823 5.396045 6.289767 3.231066 11 12 13 14 15 11 C 0.000000 12 C 1.397765 0.000000 13 C 2.394803 1.392406 0.000000 14 H 2.165879 3.395054 3.808058 0.000000 15 H 1.100849 2.171767 3.395673 2.506780 0.000000 16 H 2.171731 1.100298 2.171927 4.306423 2.507740 17 H 3.394608 2.166079 1.101941 4.888818 4.306883 18 C 2.503263 2.896161 2.517171 2.212857 3.484567 19 H 3.386341 3.814720 3.260532 2.511044 4.311036 20 H 3.021660 3.518804 3.285882 2.584631 3.864399 21 C 2.885074 2.488675 1.487874 3.516454 3.980614 22 H 3.850374 3.394770 2.150944 4.211511 4.949814 23 H 3.426140 2.948193 2.115161 4.187382 4.450602 16 17 18 19 20 16 H 0.000000 17 H 2.508151 0.000000 18 C 3.992841 3.505730 0.000000 19 H 4.910574 4.131457 1.122944 0.000000 20 H 4.556250 4.243994 1.126316 1.800011 0.000000 21 C 3.466700 2.210888 1.522143 2.176983 2.168481 22 H 4.309572 2.482678 2.178588 2.289812 2.870384 23 H 3.786049 2.614726 2.168829 2.926640 2.258457 21 22 23 21 C 0.000000 22 H 1.121747 0.000000 23 H 1.125941 1.800884 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 2.155613 -0.022642 0.214776 2 6 0 0.289427 0.710137 -1.027210 3 1 0 -0.105311 1.364689 -1.808293 4 6 0 0.267310 -0.698713 -1.024168 5 1 0 -0.171456 -1.339772 -1.792804 6 6 0 1.450844 -1.151936 -0.245104 7 6 0 1.482378 1.128418 -0.241082 8 8 0 1.917066 -2.239685 0.053004 9 8 0 1.976946 2.200844 0.067123 10 6 0 -1.325145 1.373046 0.257643 11 6 0 -0.859774 0.755027 1.415021 12 6 0 -0.831204 -0.641934 1.452862 13 6 0 -1.282165 -1.340887 0.336217 14 1 0 -1.199255 2.460328 0.123613 15 1 0 -0.372730 1.341614 2.209107 16 1 0 -0.322738 -1.164714 2.276767 17 1 0 -1.107095 -2.425840 0.255588 18 6 0 -2.397318 0.730090 -0.560241 19 1 0 -2.305088 1.047715 -1.633373 20 1 0 -3.388236 1.124139 -0.197759 21 6 0 -2.404822 -0.789328 -0.469508 22 1 0 -2.400071 -1.236142 -1.498415 23 1 0 -3.362206 -1.123668 0.019752 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2576854 0.8587502 0.6510698 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6702533120 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\endo\JOH_endo_OST2_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 -0.002105 0.000265 0.005507 Ang= -0.68 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.513653106959E-01 A.U. after 14 cycles NFock= 13 Conv=0.79D-08 -V/T= 0.9989 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 -0.000995960 0.000378692 -0.000930460 2 6 0.000440705 -0.000585095 0.001091118 3 1 0.000776876 -0.000348269 0.000155303 4 6 0.000320154 0.001236616 0.000563139 5 1 0.000033388 0.000226288 0.000164765 6 6 -0.000380898 0.000340277 0.000254547 7 6 -0.000147239 -0.000523567 -0.000682982 8 8 -0.000372202 -0.000387907 -0.000328741 9 8 -0.000082033 -0.000278617 0.000118932 10 6 0.001633819 -0.000613985 0.001726423 11 6 -0.000122662 -0.000225661 0.000260401 12 6 -0.000054699 0.000250849 -0.001114595 13 6 -0.000673620 -0.000769953 -0.000793494 14 1 -0.000010038 -0.000421546 0.000019801 15 1 0.000264023 -0.000000256 0.000005430 16 1 -0.000373649 -0.000082763 -0.000064855 17 1 0.000103539 -0.000430770 -0.000233589 18 6 -0.001046291 0.001559156 -0.001027168 19 1 -0.000171173 0.000193126 -0.000332517 20 1 -0.000518805 0.000062133 -0.000267148 21 6 0.000955433 0.000481762 0.000910602 22 1 -0.000073169 0.000078431 0.000409831 23 1 0.000494501 -0.000138941 0.000095256 ------------------------------------------------------------------- Cartesian Forces: Max 0.001726423 RMS 0.000606873 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002454618 RMS 0.000380624 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 32 33 36 39 41 42 43 44 45 46 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 --- -0.10225 0.00042 0.00348 0.00633 0.00777 Eigenvalues --- 0.01264 0.01402 0.01543 0.01774 0.02369 Eigenvalues --- 0.02483 0.02504 0.03293 0.03425 0.03676 Eigenvalues --- 0.04330 0.04445 0.04821 0.04940 0.05592 Eigenvalues --- 0.06844 0.06865 0.07310 0.07347 0.08263 Eigenvalues --- 0.08544 0.08826 0.09326 0.09920 0.10484 Eigenvalues --- 0.10939 0.12679 0.13425 0.15021 0.15730 Eigenvalues --- 0.15851 0.20509 0.22509 0.24981 0.27489 Eigenvalues --- 0.28739 0.29621 0.31761 0.35152 0.35263 Eigenvalues --- 0.35645 0.35684 0.35784 0.35847 0.36050 Eigenvalues --- 0.36342 0.37026 0.37182 0.37674 0.39862 Eigenvalues --- 0.42578 0.47726 0.51527 0.55857 0.58046 Eigenvalues --- 0.75623 1.10409 1.212391000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R9 R6 R4 D49 R12 1 0.56769 0.55524 -0.16581 -0.14848 -0.14370 D8 D68 R17 D6 D31 1 -0.13355 0.13330 -0.12517 0.12389 0.12140 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07022 -0.00895 0.00039 -0.10225 2 R2 0.07089 -0.00006 0.00068 0.00042 3 R3 -0.00093 -0.00629 0.00008 0.00348 4 R4 0.00255 -0.16581 0.00022 0.00633 5 R5 0.00123 -0.02874 0.00008 0.00777 6 R6 -0.48846 0.55524 -0.00026 0.01264 7 R7 -0.00093 -0.00730 -0.00009 0.01402 8 R8 -0.00018 -0.03256 -0.00001 0.01543 9 R9 -0.42780 0.56769 0.00005 0.01774 10 R10 -0.00262 -0.01370 0.00017 0.02369 11 R11 -0.00263 -0.01330 0.00014 0.02483 12 R12 0.00599 -0.14370 0.00010 0.02504 13 R13 -0.00194 -0.00221 -0.00016 0.03293 14 R14 0.00632 -0.05034 -0.00009 0.03425 15 R15 -0.10343 0.09246 0.00043 0.03676 16 R16 -0.00252 0.00467 0.00018 0.04330 17 R17 0.01085 -0.12517 0.00020 0.04445 18 R18 -0.00247 0.00647 -0.00011 0.04821 19 R19 -0.00187 -0.00101 0.00004 0.04940 20 R20 0.00832 -0.03679 0.00014 0.05592 21 R21 -0.00328 -0.00144 0.00062 0.06844 22 R22 -0.00377 0.00351 -0.00004 0.06865 23 R23 -0.09781 -0.01839 -0.00018 0.07310 24 R24 -0.00318 0.00137 0.00003 0.07347 25 R25 -0.00374 0.00297 0.00003 0.08263 26 A1 0.06480 -0.03088 -0.00006 0.08544 27 A2 0.06372 0.03009 0.00059 0.08826 28 A3 -0.15494 0.00307 0.00006 0.09326 29 A4 0.03478 -0.06100 -0.00040 0.09920 30 A5 0.03764 0.02212 -0.00009 0.10484 31 A6 0.00996 -0.00789 0.00009 0.10939 32 A7 0.04769 -0.03970 0.00007 0.12679 33 A8 0.06740 0.03683 0.00008 0.13425 34 A9 0.04145 0.02560 -0.00043 0.15021 35 A10 0.06641 -0.03115 0.00002 0.15730 36 A11 -0.16227 0.00593 -0.00003 0.15851 37 A12 -0.00018 -0.06869 -0.00047 0.20509 38 A13 0.02584 -0.03917 -0.00052 0.22509 39 A14 -0.07361 -0.00727 0.00009 0.24981 40 A15 0.07027 -0.00059 0.00012 0.27489 41 A16 0.00441 0.00800 0.00332 0.28739 42 A17 -0.07141 -0.00936 0.00186 0.29621 43 A18 0.06914 -0.00518 -0.00129 0.31761 44 A19 0.00317 0.01467 0.00073 0.35152 45 A20 0.01236 -0.03438 0.00096 0.35263 46 A21 0.01948 -0.02493 0.00013 0.35645 47 A22 0.01044 -0.04530 -0.00034 0.35684 48 A23 0.02191 0.01408 0.00003 0.35784 49 A24 -0.06762 0.02952 -0.00020 0.35847 50 A25 0.02922 -0.00422 -0.00086 0.36050 51 A26 0.02310 0.01620 0.00039 0.36342 52 A27 -0.00425 0.00725 -0.00026 0.37026 53 A28 -0.01901 -0.02965 -0.00015 0.37182 54 A29 0.02790 0.00796 0.00055 0.37674 55 A30 -0.02103 -0.02375 0.00022 0.39862 56 A31 -0.00727 0.01233 -0.00059 0.42578 57 A32 -0.01636 -0.03345 0.00053 0.47726 58 A33 0.07499 -0.05988 -0.00010 0.51527 59 A34 -0.01537 -0.04245 0.00041 0.55857 60 A35 0.02336 0.02160 -0.00031 0.58046 61 A36 -0.07352 0.02806 -0.00017 0.75623 62 A37 0.03306 0.00354 -0.00058 1.10409 63 A38 0.00026 0.01054 0.00015 1.21239 64 A39 -0.00235 -0.01496 0.000001000.00000 65 A40 0.02121 0.01473 0.000001000.00000 66 A41 0.00142 0.00152 0.000001000.00000 67 A42 -0.01832 0.00018 0.000001000.00000 68 A43 -0.00311 -0.01344 0.000001000.00000 69 A44 0.02323 0.01433 0.000001000.00000 70 A45 -0.00379 0.00693 0.000001000.00000 71 A46 0.00080 -0.00854 0.000001000.00000 72 A47 -0.01724 0.00449 0.000001000.00000 73 A48 -0.00533 -0.01712 0.000001000.00000 74 A49 0.00155 -0.00185 0.000001000.00000 75 D1 -0.23623 0.02654 0.000001000.00000 76 D2 -0.13414 0.04016 0.000001000.00000 77 D3 0.23612 -0.01903 0.000001000.00000 78 D4 0.13517 -0.03339 0.000001000.00000 79 D5 0.00376 -0.02127 0.000001000.00000 80 D6 -0.15763 0.12389 0.000001000.00000 81 D7 -0.08388 0.07782 0.000001000.00000 82 D8 0.16074 -0.13355 0.000001000.00000 83 D9 -0.00065 0.01161 0.000001000.00000 84 D10 0.07310 -0.03446 0.000001000.00000 85 D11 0.08688 -0.09479 0.000001000.00000 86 D12 -0.07451 0.05037 0.000001000.00000 87 D13 -0.00076 0.00430 0.000001000.00000 88 D14 -0.07075 -0.10819 0.000001000.00000 89 D15 0.05719 -0.09020 0.000001000.00000 90 D16 -0.14474 0.00408 0.000001000.00000 91 D17 -0.01681 0.02208 0.000001000.00000 92 D18 -0.10134 -0.01338 0.000001000.00000 93 D19 0.02660 0.00462 0.000001000.00000 94 D20 0.04264 0.01884 0.000001000.00000 95 D21 0.07248 0.01977 0.000001000.00000 96 D22 0.10772 0.00210 0.000001000.00000 97 D23 -0.03995 0.01069 0.000001000.00000 98 D24 -0.01012 0.01162 0.000001000.00000 99 D25 0.02513 -0.00605 0.000001000.00000 100 D26 -0.10439 0.00539 0.000001000.00000 101 D27 -0.07456 0.00632 0.000001000.00000 102 D28 -0.03931 -0.01135 0.000001000.00000 103 D29 0.14521 -0.02376 0.000001000.00000 104 D30 0.01617 -0.04083 0.000001000.00000 105 D31 0.06691 0.12140 0.000001000.00000 106 D32 -0.06214 0.10432 0.000001000.00000 107 D33 0.05109 0.01803 0.000001000.00000 108 D34 -0.07795 0.00096 0.000001000.00000 109 D35 0.04165 -0.00715 0.000001000.00000 110 D36 0.00411 -0.00793 0.000001000.00000 111 D37 -0.03957 0.00717 0.000001000.00000 112 D38 -0.04613 -0.01227 0.000001000.00000 113 D39 -0.08366 -0.01304 0.000001000.00000 114 D40 -0.12734 0.00205 0.000001000.00000 115 D41 0.11665 -0.00425 0.000001000.00000 116 D42 0.07911 -0.00502 0.000001000.00000 117 D43 0.03543 0.01007 0.000001000.00000 118 D44 0.02907 -0.03741 0.000001000.00000 119 D45 0.02618 -0.08030 0.000001000.00000 120 D46 -0.00708 0.00986 0.000001000.00000 121 D47 -0.00997 -0.03303 0.000001000.00000 122 D48 0.03523 -0.10558 0.000001000.00000 123 D49 0.03234 -0.14848 0.000001000.00000 124 D50 -0.01608 0.01494 0.000001000.00000 125 D51 -0.01659 0.01590 0.000001000.00000 126 D52 -0.02446 0.03400 0.000001000.00000 127 D53 -0.02463 0.07732 0.000001000.00000 128 D54 -0.02514 0.07828 0.000001000.00000 129 D55 -0.03302 0.09638 0.000001000.00000 130 D56 0.01655 -0.03730 0.000001000.00000 131 D57 0.01604 -0.03634 0.000001000.00000 132 D58 0.00817 -0.01824 0.000001000.00000 133 D59 0.00292 0.00152 0.000001000.00000 134 D60 -0.00045 -0.02107 0.000001000.00000 135 D61 0.00429 0.04040 0.000001000.00000 136 D62 0.00092 0.01780 0.000001000.00000 137 D63 -0.07814 0.04377 0.000001000.00000 138 D64 0.00668 -0.04240 0.000001000.00000 139 D65 -0.03369 0.10709 0.000001000.00000 140 D66 -0.07344 0.06998 0.000001000.00000 141 D67 0.01138 -0.01620 0.000001000.00000 142 D68 -0.02899 0.13330 0.000001000.00000 143 D69 0.07040 -0.04662 0.000001000.00000 144 D70 0.06190 -0.02479 0.000001000.00000 145 D71 0.06222 -0.02814 0.000001000.00000 146 D72 0.02718 -0.10518 0.000001000.00000 147 D73 0.01868 -0.08335 0.000001000.00000 148 D74 0.01900 -0.08670 0.000001000.00000 149 D75 -0.01278 0.04282 0.000001000.00000 150 D76 -0.02128 0.06464 0.000001000.00000 151 D77 -0.02096 0.06130 0.000001000.00000 152 D78 0.00006 0.00438 0.000001000.00000 153 D79 0.00128 -0.01872 0.000001000.00000 154 D80 0.01229 -0.00911 0.000001000.00000 155 D81 0.00176 0.02903 0.000001000.00000 156 D82 0.00298 0.00593 0.000001000.00000 157 D83 0.01399 0.01554 0.000001000.00000 158 D84 -0.00859 0.02328 0.000001000.00000 159 D85 -0.00737 0.00018 0.000001000.00000 160 D86 0.00364 0.00979 0.000001000.00000 RFO step: Lambda0=1.451757329D-06 Lambda=-5.68475445D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06263379 RMS(Int)= 0.00200849 Iteration 2 RMS(Cart)= 0.00258766 RMS(Int)= 0.00053251 Iteration 3 RMS(Cart)= 0.00000347 RMS(Int)= 0.00053250 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00053250 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66143 0.00034 0.00000 0.00375 0.00392 2.66534 R2 2.66310 -0.00006 0.00000 -0.00202 -0.00181 2.66129 R3 2.06521 0.00015 0.00000 0.00251 0.00251 2.06772 R4 2.66268 -0.00109 0.00000 -0.00723 -0.00759 2.65509 R5 2.81315 0.00104 0.00000 0.01218 0.01214 2.82528 R6 4.09558 -0.00002 0.00000 -0.06804 -0.06806 4.02752 R7 2.06515 0.00000 0.00000 -0.00067 -0.00067 2.06447 R8 2.81125 0.00134 0.00000 0.00909 0.00900 2.82025 R9 4.08107 0.00069 0.00000 0.06840 0.06835 4.14941 R10 2.30626 0.00056 0.00000 0.00138 0.00138 2.30764 R11 2.30646 -0.00024 0.00000 -0.00035 -0.00035 2.30611 R12 2.63076 0.00027 0.00000 0.00453 0.00479 2.63555 R13 2.08384 -0.00041 0.00000 -0.00210 -0.00210 2.08174 R14 2.82315 -0.00245 0.00000 -0.02045 -0.02062 2.80253 R15 2.64139 -0.00007 0.00000 -0.00200 -0.00146 2.63994 R16 2.08030 -0.00012 0.00000 -0.00161 -0.00161 2.07870 R17 2.63127 0.00068 0.00000 0.00012 0.00037 2.63164 R18 2.07926 0.00025 0.00000 0.00137 0.00137 2.08063 R19 2.08237 0.00039 0.00000 0.00186 0.00186 2.08422 R20 2.81167 0.00189 0.00000 0.01676 0.01660 2.82827 R21 2.12206 -0.00024 0.00000 -0.00308 -0.00308 2.11897 R22 2.12843 -0.00035 0.00000 -0.00166 -0.00166 2.12677 R23 2.87643 0.00046 0.00000 0.00690 0.00648 2.88291 R24 2.11979 0.00035 0.00000 0.00391 0.00391 2.12370 R25 2.12772 0.00043 0.00000 0.00177 0.00177 2.12949 A1 1.88625 -0.00085 0.00000 -0.00721 -0.00719 1.87906 A2 2.20773 -0.00008 0.00000 -0.01811 -0.01841 2.18932 A3 2.09276 0.00041 0.00000 0.00958 0.00952 2.10228 A4 1.54222 -0.00026 0.00000 0.02468 0.02539 1.56762 A5 1.86751 -0.00029 0.00000 -0.00529 -0.00526 1.86225 A6 1.86801 0.00027 0.00000 0.02098 0.01981 1.88782 A7 1.77010 -0.00002 0.00000 -0.02113 -0.02049 1.74960 A8 2.20349 -0.00023 0.00000 -0.00135 -0.00160 2.20189 A9 1.86843 0.00003 0.00000 0.00209 0.00217 1.87060 A10 1.88593 -0.00005 0.00000 -0.01613 -0.01761 1.86832 A11 2.10486 0.00016 0.00000 0.00356 0.00377 2.10863 A12 1.55135 0.00012 0.00000 -0.02455 -0.02430 1.52705 A13 1.72170 0.00002 0.00000 0.03734 0.03811 1.75981 A14 1.90163 0.00034 0.00000 0.00297 0.00269 1.90432 A15 2.03057 -0.00049 0.00000 -0.00685 -0.00673 2.02384 A16 2.35094 0.00016 0.00000 0.00397 0.00408 2.35502 A17 1.90091 0.00077 0.00000 0.00766 0.00747 1.90838 A18 2.02909 -0.00055 0.00000 -0.00325 -0.00315 2.02594 A19 2.35315 -0.00023 0.00000 -0.00439 -0.00429 2.34886 A20 1.67905 -0.00005 0.00000 0.02285 0.02288 1.70194 A21 1.71579 0.00000 0.00000 -0.00650 -0.00609 1.70969 A22 1.64933 0.00011 0.00000 0.02610 0.02583 1.67516 A23 2.09509 -0.00005 0.00000 -0.00415 -0.00411 2.09098 A24 2.09902 0.00038 0.00000 -0.01106 -0.01237 2.08665 A25 2.02610 -0.00035 0.00000 -0.00089 -0.00067 2.02544 A26 2.06351 0.00040 0.00000 0.00083 0.00025 2.06376 A27 2.10720 -0.00022 0.00000 0.00107 0.00131 2.10851 A28 2.09899 -0.00017 0.00000 0.00047 0.00071 2.09970 A29 2.06389 -0.00057 0.00000 -0.00079 -0.00135 2.06254 A30 2.09968 0.00026 0.00000 0.00064 0.00094 2.10062 A31 2.10792 0.00028 0.00000 0.00075 0.00100 2.10893 A32 1.69464 0.00011 0.00000 -0.02027 -0.02007 1.67457 A33 1.70388 0.00017 0.00000 0.00041 0.00083 1.70471 A34 1.66093 -0.00034 0.00000 -0.02698 -0.02738 1.63355 A35 2.09608 -0.00009 0.00000 -0.00034 -0.00043 2.09565 A36 2.08584 -0.00013 0.00000 0.01630 0.01506 2.10090 A37 2.03224 0.00024 0.00000 0.00252 0.00261 2.03485 A38 1.92038 -0.00043 0.00000 -0.00191 -0.00096 1.91942 A39 1.88036 -0.00036 0.00000 -0.01429 -0.01348 1.86688 A40 1.98287 0.00049 0.00000 0.00224 -0.00065 1.98221 A41 1.85548 0.00016 0.00000 0.00727 0.00679 1.86228 A42 1.91741 0.00005 0.00000 0.00307 0.00371 1.92112 A43 1.90256 0.00006 0.00000 0.00375 0.00477 1.90733 A44 1.98079 -0.00058 0.00000 0.00106 -0.00173 1.97906 A45 1.92395 0.00032 0.00000 -0.00414 -0.00328 1.92067 A46 1.87150 0.00025 0.00000 0.01022 0.01105 1.88255 A47 1.92081 0.00004 0.00000 -0.00273 -0.00216 1.91865 A48 1.90340 0.00013 0.00000 -0.00107 -0.00002 1.90338 A49 1.85865 -0.00012 0.00000 -0.00326 -0.00367 1.85497 D1 -0.00631 -0.00012 0.00000 0.01595 0.01610 0.00979 D2 3.12656 0.00000 0.00000 0.02387 0.02406 -3.13256 D3 0.00200 0.00005 0.00000 -0.00146 -0.00166 0.00034 D4 -3.13213 0.00016 0.00000 -0.00427 -0.00454 -3.13667 D5 -0.02890 0.00011 0.00000 -0.01138 -0.01117 -0.04007 D6 2.62875 0.00009 0.00000 -0.00111 -0.00065 2.62810 D7 -1.81503 0.00010 0.00000 0.03532 0.03595 -1.77908 D8 -2.66455 -0.00009 0.00000 0.01292 0.01259 -2.65196 D9 -0.00690 -0.00011 0.00000 0.02318 0.02311 0.01621 D10 1.83251 -0.00009 0.00000 0.05961 0.05971 1.89221 D11 1.73247 -0.00006 0.00000 0.03012 0.02971 1.76217 D12 -1.89307 -0.00008 0.00000 0.04039 0.04023 -1.85284 D13 -0.05366 -0.00006 0.00000 0.07682 0.07682 0.02316 D14 -2.67216 0.00001 0.00000 0.01736 0.01760 -2.65456 D15 0.46000 -0.00012 0.00000 0.02093 0.02125 0.48125 D16 0.00327 0.00004 0.00000 -0.01421 -0.01409 -0.01082 D17 3.13543 -0.00009 0.00000 -0.01064 -0.01044 3.12499 D18 1.95758 0.00023 0.00000 -0.00163 -0.00244 1.95514 D19 -1.19345 0.00010 0.00000 0.00194 0.00121 -1.19224 D20 -3.00081 -0.00017 0.00000 -0.07239 -0.07224 -3.07305 D21 -0.87758 -0.00024 0.00000 -0.07264 -0.07236 -0.94994 D22 1.16814 -0.00057 0.00000 -0.06928 -0.06875 1.09939 D23 1.05109 -0.00004 0.00000 -0.06635 -0.06681 0.98429 D24 -3.10886 -0.00011 0.00000 -0.06661 -0.06692 3.10740 D25 -1.06315 -0.00044 0.00000 -0.06324 -0.06331 -1.12646 D26 -0.90284 0.00019 0.00000 -0.05900 -0.05904 -0.96188 D27 1.22039 0.00012 0.00000 -0.05925 -0.05916 1.16123 D28 -3.01708 -0.00021 0.00000 -0.05589 -0.05555 -3.07262 D29 0.00838 0.00015 0.00000 -0.02488 -0.02509 -0.01671 D30 -3.12222 0.00001 0.00000 -0.03479 -0.03511 3.12585 D31 2.69892 0.00000 0.00000 -0.01692 -0.01700 2.68191 D32 -0.43169 -0.00014 0.00000 -0.02682 -0.02703 -0.45871 D33 -1.94634 0.00019 0.00000 -0.02263 -0.02183 -1.96817 D34 1.20624 0.00004 0.00000 -0.03253 -0.03185 1.17439 D35 -0.95683 -0.00014 0.00000 -0.06737 -0.06687 -1.02370 D36 -3.08211 -0.00011 0.00000 -0.06237 -0.06203 3.13905 D37 1.14874 -0.00031 0.00000 -0.05967 -0.05959 1.08916 D38 3.09226 0.00008 0.00000 -0.05242 -0.05247 3.03979 D39 0.96698 0.00011 0.00000 -0.04742 -0.04763 0.91935 D40 -1.08535 -0.00010 0.00000 -0.04472 -0.04518 -1.13053 D41 0.98392 -0.00011 0.00000 -0.05451 -0.05440 0.92952 D42 -1.14136 -0.00008 0.00000 -0.04950 -0.04956 -1.19092 D43 3.08949 -0.00029 0.00000 -0.04680 -0.04712 3.04237 D44 -1.15227 0.00002 0.00000 -0.00978 -0.00942 -1.16169 D45 1.81403 0.00007 0.00000 0.00554 0.00599 1.82003 D46 -2.95589 0.00007 0.00000 -0.01523 -0.01534 -2.97124 D47 0.01041 0.00012 0.00000 0.00009 0.00007 0.01048 D48 0.57394 0.00020 0.00000 0.03255 0.03203 0.60597 D49 -2.74294 0.00024 0.00000 0.04787 0.04744 -2.69550 D50 -0.91911 -0.00011 0.00000 -0.07596 -0.07622 -0.99533 D51 -2.93491 0.00012 0.00000 -0.07564 -0.07632 -3.01123 D52 1.23879 -0.00002 0.00000 -0.07177 -0.07256 1.16624 D53 -2.66217 -0.00019 0.00000 -0.11655 -0.11610 -2.77827 D54 1.60522 0.00004 0.00000 -0.11622 -0.11620 1.48902 D55 -0.50426 -0.00010 0.00000 -0.11236 -0.11244 -0.61670 D56 0.85294 -0.00012 0.00000 -0.07000 -0.06984 0.78310 D57 -1.16286 0.00011 0.00000 -0.06968 -0.06994 -1.23280 D58 3.01085 -0.00003 0.00000 -0.06581 -0.06618 2.94467 D59 -0.01101 0.00011 0.00000 0.01182 0.01190 0.00089 D60 2.96816 -0.00005 0.00000 0.01598 0.01613 2.98429 D61 -2.97816 0.00007 0.00000 -0.00348 -0.00350 -2.98166 D62 0.00101 -0.00009 0.00000 0.00068 0.00073 0.00174 D63 1.14877 -0.00022 0.00000 -0.01132 -0.01175 1.13702 D64 2.94826 0.00003 0.00000 -0.02358 -0.02332 2.92495 D65 -0.59761 0.00014 0.00000 0.02868 0.02931 -0.56830 D66 -1.82960 -0.00006 0.00000 -0.01549 -0.01599 -1.84559 D67 -0.03011 0.00019 0.00000 -0.02775 -0.02756 -0.05767 D68 2.70720 0.00031 0.00000 0.02451 0.02507 2.73227 D69 -1.14919 0.00003 0.00000 -0.07373 -0.07288 -1.22207 D70 1.01441 -0.00010 0.00000 -0.07974 -0.07950 0.93491 D71 3.03091 0.00006 0.00000 -0.08007 -0.07943 2.95148 D72 0.61652 -0.00007 0.00000 -0.11012 -0.11001 0.50651 D73 2.78012 -0.00021 0.00000 -0.11613 -0.11662 2.66350 D74 -1.48657 -0.00004 0.00000 -0.11645 -0.11655 -1.60312 D75 -2.91495 -0.00003 0.00000 -0.06052 -0.05997 -2.97492 D76 -0.75135 -0.00016 0.00000 -0.06653 -0.06658 -0.81794 D77 1.26514 0.00000 0.00000 -0.06686 -0.06651 1.19863 D78 -0.07356 0.00010 0.00000 0.14328 0.14318 0.06962 D79 -2.23887 0.00008 0.00000 0.15005 0.15040 -2.08847 D80 2.01141 0.00013 0.00000 0.15615 0.15606 2.16747 D81 2.08596 -0.00007 0.00000 0.14475 0.14430 2.23026 D82 -0.07934 -0.00009 0.00000 0.15152 0.15152 0.07217 D83 -2.11225 -0.00004 0.00000 0.15762 0.15718 -1.95508 D84 -2.17053 0.00019 0.00000 0.15735 0.15737 -2.01316 D85 1.94735 0.00017 0.00000 0.16412 0.16459 2.11194 D86 -0.08556 0.00022 0.00000 0.17022 0.17025 0.08469 Item Value Threshold Converged? Maximum Force 0.002455 0.000450 NO RMS Force 0.000381 0.000300 NO Maximum Displacement 0.278849 0.001800 NO RMS Displacement 0.062636 0.001200 NO Predicted change in Energy=-4.088708D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.101073 -0.026133 -0.385426 2 6 0 -0.246474 0.679830 0.908918 3 1 0 0.129925 1.302498 1.726147 4 6 0 -0.229005 -0.724783 0.880316 5 1 0 0.190807 -1.379944 1.647138 6 6 0 -1.390820 -1.163263 0.052541 7 6 0 -1.437346 1.110928 0.114418 8 8 0 -1.835162 -2.242321 -0.307183 9 8 0 -1.931317 2.189495 -0.171796 10 6 0 1.323386 1.389496 -0.345764 11 6 0 0.931148 0.737956 -1.514848 12 6 0 0.994438 -0.657228 -1.547218 13 6 0 1.444995 -1.321583 -0.409249 14 1 0 1.134589 2.468686 -0.230658 15 1 0 0.442729 1.290501 -2.331020 16 1 0 0.557633 -1.214643 -2.390275 17 1 0 1.317656 -2.413487 -0.319963 18 6 0 2.433087 0.832353 0.465132 19 1 0 2.374642 1.223485 1.514388 20 1 0 3.391127 1.226976 0.025767 21 6 0 2.474586 -0.692613 0.476368 22 1 0 2.360927 -1.071193 1.528374 23 1 0 3.488838 -1.035658 0.124993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.369228 0.000000 3 H 3.346842 1.094192 0.000000 4 C 2.365344 1.405012 2.225787 0.000000 5 H 3.349154 2.231334 2.684296 1.092472 0.000000 6 C 1.410439 2.332359 3.345684 1.492411 2.256377 7 C 1.408292 1.495075 2.256259 2.327342 3.347320 8 O 2.233454 3.541440 4.534506 2.508549 2.944082 9 O 2.232368 2.507135 2.938991 3.535226 4.533522 10 C 3.705738 2.131270 2.392641 2.895404 3.595023 11 C 3.324724 2.695331 3.385958 3.036835 3.877082 12 C 3.366041 3.059443 3.911883 2.719246 3.372248 13 C 3.775362 2.933306 3.629756 2.195775 2.409383 14 H 4.088715 2.531003 2.489664 3.645805 4.385066 15 H 3.462628 3.368251 4.069225 3.850360 4.797967 16 H 3.535632 3.888481 4.843951 3.399342 4.057412 17 H 4.170306 3.677670 4.405203 2.585450 2.491483 18 C 4.692447 2.720342 2.667537 3.111878 3.364405 19 H 5.020245 2.744523 2.256067 3.313121 3.400677 20 H 5.648329 3.783050 3.678646 4.200592 4.434741 21 C 4.703567 3.078127 3.322627 2.733791 2.656836 22 H 4.966309 3.201304 3.263571 2.692160 2.195189 23 H 5.703225 4.184495 4.394652 3.806509 3.648626 6 7 8 9 10 6 C 0.000000 7 C 2.275508 0.000000 8 O 1.221150 3.402982 0.000000 9 O 3.403447 1.220342 4.434926 0.000000 10 C 3.747284 2.812651 4.813316 3.356092 0.000000 11 C 3.385687 2.898858 4.241813 3.479146 1.394673 12 C 2.916291 3.435256 3.472297 4.307628 2.395992 13 C 2.877527 3.807785 3.408462 4.876837 2.714548 14 H 4.432714 2.928726 5.569459 3.079154 1.101610 15 H 3.881265 3.089837 4.665355 3.332646 2.174074 16 H 3.125133 3.957487 3.334796 4.764942 3.398226 17 H 3.006270 4.494465 3.157487 5.636064 3.803075 18 C 4.333011 3.896262 5.316770 4.614709 1.483037 19 H 4.691723 4.062491 5.749121 4.724158 2.143097 20 H 5.346118 4.830680 6.281797 5.412382 2.107131 21 C 3.916951 4.322844 4.646448 5.304587 2.517209 22 H 4.032638 4.603020 4.727365 5.652081 3.262495 23 H 4.881864 5.373567 5.476111 6.314093 3.285143 11 12 13 14 15 11 C 0.000000 12 C 1.396994 0.000000 13 C 2.393343 1.392603 0.000000 14 H 2.164708 3.394748 3.807150 0.000000 15 H 1.099998 2.170801 3.394219 2.505656 0.000000 16 H 2.172218 1.101025 2.173318 4.308566 2.508478 17 H 3.392452 2.166811 1.102924 4.886420 4.304576 18 C 2.486977 2.887580 2.525927 2.201774 3.462642 19 H 3.390529 3.849088 3.322950 2.476579 4.303945 20 H 2.943489 3.430542 3.236019 2.588351 3.775119 21 C 2.897183 2.507387 1.496656 3.505609 3.992820 22 H 3.818178 3.390859 2.157779 4.138700 4.914469 23 H 3.518034 3.026802 2.131774 4.236673 4.552120 16 17 18 19 20 16 H 0.000000 17 H 2.510190 0.000000 18 C 3.982571 3.520801 0.000000 19 H 4.948978 4.208281 1.121311 0.000000 20 H 4.452802 4.203782 1.125437 1.802567 0.000000 21 C 3.487817 2.221269 1.525572 2.181492 2.174376 22 H 4.316047 2.511278 2.181554 2.294762 2.932699 23 H 3.866597 2.609680 2.172502 2.876731 2.266915 21 22 23 21 C 0.000000 22 H 1.123814 0.000000 23 H 1.126877 1.800812 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 2.174377 -0.007504 0.205606 2 6 0 0.272806 0.709473 -1.012268 3 1 0 -0.136546 1.352628 -1.797149 4 6 0 0.278973 -0.695402 -1.030959 5 1 0 -0.151586 -1.331605 -1.807720 6 6 0 1.470630 -1.141352 -0.250975 7 6 0 1.478438 1.134099 -0.236772 8 8 0 1.942409 -2.224066 0.059448 9 8 0 1.962692 2.210796 0.072186 10 6 0 -1.272386 1.349585 0.308697 11 6 0 -0.836817 0.666055 1.443676 12 6 0 -0.876493 -0.730312 1.430337 13 6 0 -1.348095 -1.363788 0.283323 14 1 0 -1.104468 2.435113 0.225172 15 1 0 -0.334627 1.199240 2.264356 16 1 0 -0.407099 -1.308087 2.241571 17 1 0 -1.205599 -2.449734 0.153488 18 6 0 -2.395306 0.800948 -0.489706 19 1 0 -2.372822 1.227985 -1.526274 20 1 0 -3.346864 1.164093 -0.010884 21 6 0 -2.412323 -0.723272 -0.551624 22 1 0 -2.322227 -1.064359 -1.618629 23 1 0 -3.410560 -1.095287 -0.184230 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2591118 0.8530850 0.6484803 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.2512980648 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\endo\JOH_endo_OST2_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999892 -0.014515 0.000842 0.001896 Ang= -1.68 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.510949188501E-01 A.U. after 15 cycles NFock= 14 Conv=0.56D-08 -V/T= 0.9989 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 0.003343526 -0.000312896 0.001814277 2 6 -0.004430036 0.002352178 -0.000427028 3 1 0.000046108 0.000622633 -0.000834371 4 6 -0.001317316 -0.004878011 -0.002722343 5 1 -0.000575871 -0.000494236 -0.000380011 6 6 0.001599960 -0.000706197 0.000392437 7 6 0.001148756 0.000653020 0.000379337 8 8 0.000724255 0.001035042 0.001180440 9 8 0.000088480 0.000686494 0.000323264 10 6 -0.003966398 0.002243555 -0.004327791 11 6 0.000272348 -0.000045316 -0.001024763 12 6 0.001433591 -0.000693880 0.001514014 13 6 0.000536106 0.002680924 0.003516257 14 1 -0.000616916 0.001132348 -0.000139156 15 1 -0.000520594 0.000248136 -0.000025414 16 1 -0.000177851 0.000077080 0.000530278 17 1 0.001027678 0.000902038 -0.000089870 18 6 0.003248997 -0.004196622 0.002840337 19 1 0.000525375 -0.000344844 0.000963298 20 1 0.001240638 -0.000418329 0.000448321 21 6 -0.002405452 -0.000906671 -0.002579950 22 1 -0.000031043 0.000206054 -0.001079392 23 1 -0.001194345 0.000157501 -0.000272170 ------------------------------------------------------------------- Cartesian Forces: Max 0.004878011 RMS 0.001737503 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006482929 RMS 0.001020181 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 12 13 20 30 31 32 37 38 42 43 44 45 46 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 --- -0.10253 0.00102 0.00232 0.00765 0.00856 Eigenvalues --- 0.01250 0.01392 0.01507 0.01774 0.02377 Eigenvalues --- 0.02478 0.02521 0.03296 0.03433 0.03666 Eigenvalues --- 0.04262 0.04447 0.04811 0.04929 0.05510 Eigenvalues --- 0.06832 0.06853 0.07186 0.07411 0.08240 Eigenvalues --- 0.08486 0.08772 0.09302 0.09885 0.10495 Eigenvalues --- 0.10899 0.12625 0.13486 0.15081 0.15767 Eigenvalues --- 0.15870 0.20518 0.22521 0.24983 0.27501 Eigenvalues --- 0.29194 0.30043 0.31901 0.35178 0.35328 Eigenvalues --- 0.35646 0.35688 0.35784 0.35849 0.36087 Eigenvalues --- 0.36333 0.37027 0.37202 0.37738 0.39910 Eigenvalues --- 0.42631 0.47915 0.51639 0.55895 0.58015 Eigenvalues --- 0.75719 1.10413 1.212391000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R6 R9 R4 D49 R12 1 0.56254 0.55569 -0.16495 -0.15145 -0.14536 D68 D8 D6 R17 D31 1 0.13546 -0.13520 0.12632 -0.12379 0.11718 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07083 -0.00882 -0.00057 -0.10253 2 R2 0.07028 0.00084 -0.00032 0.00102 3 R3 -0.00095 -0.00655 0.00012 0.00232 4 R4 0.00214 -0.16495 -0.00087 0.00765 5 R5 -0.00045 -0.02841 -0.00066 0.00856 6 R6 -0.48549 0.56254 -0.00013 0.01250 7 R7 -0.00082 -0.00699 -0.00024 0.01392 8 R8 0.00060 -0.03100 -0.00006 0.01507 9 R9 -0.42648 0.55569 0.00009 0.01774 10 R10 -0.00245 -0.01366 -0.00022 0.02377 11 R11 -0.00239 -0.01333 0.00002 0.02478 12 R12 0.00588 -0.14536 -0.00025 0.02521 13 R13 -0.00168 -0.00263 -0.00013 0.03296 14 R14 0.00441 -0.05059 -0.00003 0.03433 15 R15 -0.10293 0.09190 -0.00002 0.03666 16 R16 -0.00223 0.00459 -0.00007 0.04262 17 R17 0.00931 -0.12379 -0.00051 0.04447 18 R18 -0.00231 0.00640 0.00028 0.04811 19 R19 -0.00178 -0.00073 0.00020 0.04929 20 R20 0.00937 -0.03662 -0.00038 0.05510 21 R21 -0.00287 -0.00153 0.00055 0.06832 22 R22 -0.00338 0.00339 -0.00041 0.06853 23 R23 -0.09891 -0.01793 0.00045 0.07186 24 R24 -0.00306 0.00177 0.00009 0.07411 25 R25 -0.00349 0.00291 -0.00034 0.08240 26 A1 0.06605 -0.03060 0.00020 0.08486 27 A2 0.06204 0.03470 -0.00117 0.08772 28 A3 -0.15724 0.00584 -0.00012 0.09302 29 A4 0.03357 -0.06812 0.00027 0.09885 30 A5 0.03988 0.02204 0.00001 0.10495 31 A6 0.00898 -0.00957 -0.00002 0.10899 32 A7 0.04482 -0.03791 -0.00012 0.12625 33 A8 0.07158 0.03455 0.00033 0.13486 34 A9 0.03997 0.02518 0.00085 0.15081 35 A10 0.06689 -0.02949 -0.00016 0.15767 36 A11 -0.16324 0.00630 -0.00028 0.15870 37 A12 0.00073 -0.06715 0.00095 0.20518 38 A13 0.02640 -0.04016 0.00068 0.22521 39 A14 -0.07179 -0.00751 0.00009 0.24983 40 A15 0.06897 -0.00020 -0.00041 0.27501 41 A16 0.00292 0.00772 -0.00491 0.29194 42 A17 -0.07275 -0.00942 -0.00887 0.30043 43 A18 0.06941 -0.00549 0.00425 0.31901 44 A19 0.00390 0.01498 -0.00104 0.35178 45 A20 0.01195 -0.03862 -0.00399 0.35328 46 A21 0.01921 -0.02649 -0.00029 0.35646 47 A22 0.00807 -0.04541 -0.00120 0.35688 48 A23 0.02082 0.01672 0.00028 0.35784 49 A24 -0.06689 0.03335 0.00033 0.35849 50 A25 0.02929 -0.00343 0.00300 0.36087 51 A26 0.02433 0.01562 -0.00084 0.36333 52 A27 -0.00486 0.00759 0.00066 0.37027 53 A28 -0.01991 -0.02914 0.00094 0.37202 54 A29 0.02767 0.00840 -0.00119 0.37738 55 A30 -0.02111 -0.02398 -0.00080 0.39910 56 A31 -0.00699 0.01198 0.00158 0.42631 57 A32 -0.01747 -0.03140 -0.00116 0.47915 58 A33 0.07414 -0.05680 0.00039 0.51639 59 A34 -0.01386 -0.04176 -0.00032 0.55895 60 A35 0.02624 0.01760 0.00002 0.58015 61 A36 -0.07514 0.02581 0.00025 0.75719 62 A37 0.03399 0.00090 0.00148 1.10413 63 A38 -0.00034 0.00893 -0.00056 1.21239 64 A39 -0.00013 -0.01528 0.000001000.00000 65 A40 0.01980 0.01779 0.000001000.00000 66 A41 0.00082 0.00138 0.000001000.00000 67 A42 -0.01731 -0.00107 0.000001000.00000 68 A43 -0.00339 -0.01331 0.000001000.00000 69 A44 0.02616 0.01052 0.000001000.00000 70 A45 -0.00316 0.00774 0.000001000.00000 71 A46 -0.00176 -0.00770 0.000001000.00000 72 A47 -0.01851 0.00529 0.000001000.00000 73 A48 -0.00587 -0.01521 0.000001000.00000 74 A49 0.00199 -0.00200 0.000001000.00000 75 D1 -0.23827 0.03288 0.000001000.00000 76 D2 -0.13623 0.04510 0.000001000.00000 77 D3 0.23699 -0.02827 0.000001000.00000 78 D4 0.13496 -0.04250 0.000001000.00000 79 D5 0.00339 -0.01732 0.000001000.00000 80 D6 -0.15642 0.12632 0.000001000.00000 81 D7 -0.08178 0.07919 0.000001000.00000 82 D8 0.15831 -0.13520 0.000001000.00000 83 D9 -0.00150 0.00844 0.000001000.00000 84 D10 0.07314 -0.03870 0.000001000.00000 85 D11 0.08652 -0.09794 0.000001000.00000 86 D12 -0.07329 0.04570 0.000001000.00000 87 D13 0.00135 -0.00144 0.000001000.00000 88 D14 -0.07517 -0.10907 0.000001000.00000 89 D15 0.05368 -0.09123 0.000001000.00000 90 D16 -0.14473 0.01191 0.000001000.00000 91 D17 -0.01588 0.02975 0.000001000.00000 92 D18 -0.10417 -0.00665 0.000001000.00000 93 D19 0.02467 0.01119 0.000001000.00000 94 D20 0.04788 0.01618 0.000001000.00000 95 D21 0.07705 0.01766 0.000001000.00000 96 D22 0.11252 -0.00052 0.000001000.00000 97 D23 -0.03524 0.00905 0.000001000.00000 98 D24 -0.00606 0.01053 0.000001000.00000 99 D25 0.02940 -0.00765 0.000001000.00000 100 D26 -0.10105 0.00395 0.000001000.00000 101 D27 -0.07188 0.00544 0.000001000.00000 102 D28 -0.03641 -0.01275 0.000001000.00000 103 D29 0.14867 -0.02605 0.000001000.00000 104 D30 0.01905 -0.04156 0.000001000.00000 105 D31 0.07168 0.11718 0.000001000.00000 106 D32 -0.05794 0.10166 0.000001000.00000 107 D33 0.05128 0.01446 0.000001000.00000 108 D34 -0.07834 -0.00106 0.000001000.00000 109 D35 0.04462 -0.00912 0.000001000.00000 110 D36 0.00631 -0.00866 0.000001000.00000 111 D37 -0.03620 0.00613 0.000001000.00000 112 D38 -0.04346 -0.01693 0.000001000.00000 113 D39 -0.08177 -0.01647 0.000001000.00000 114 D40 -0.12428 -0.00168 0.000001000.00000 115 D41 0.12124 -0.00759 0.000001000.00000 116 D42 0.08293 -0.00713 0.000001000.00000 117 D43 0.04043 0.00766 0.000001000.00000 118 D44 0.03100 -0.03826 0.000001000.00000 119 D45 0.02614 -0.08296 0.000001000.00000 120 D46 -0.00492 0.01254 0.000001000.00000 121 D47 -0.00978 -0.03217 0.000001000.00000 122 D48 0.03115 -0.10675 0.000001000.00000 123 D49 0.02629 -0.15145 0.000001000.00000 124 D50 -0.01288 0.01542 0.000001000.00000 125 D51 -0.01360 0.01760 0.000001000.00000 126 D52 -0.02141 0.03387 0.000001000.00000 127 D53 -0.01641 0.08041 0.000001000.00000 128 D54 -0.01713 0.08260 0.000001000.00000 129 D55 -0.02494 0.09887 0.000001000.00000 130 D56 0.01924 -0.03899 0.000001000.00000 131 D57 0.01852 -0.03680 0.000001000.00000 132 D58 0.01071 -0.02054 0.000001000.00000 133 D59 0.00137 0.00219 0.000001000.00000 134 D60 -0.00224 -0.02212 0.000001000.00000 135 D61 0.00481 0.04320 0.000001000.00000 136 D62 0.00120 0.01889 0.000001000.00000 137 D63 -0.07515 0.04436 0.000001000.00000 138 D64 0.00765 -0.03782 0.000001000.00000 139 D65 -0.03445 0.10763 0.000001000.00000 140 D66 -0.07021 0.07220 0.000001000.00000 141 D67 0.01259 -0.00999 0.000001000.00000 142 D68 -0.02951 0.13546 0.000001000.00000 143 D69 0.07250 -0.04591 0.000001000.00000 144 D70 0.06483 -0.02547 0.000001000.00000 145 D71 0.06454 -0.02804 0.000001000.00000 146 D72 0.03191 -0.10379 0.000001000.00000 147 D73 0.02425 -0.08335 0.000001000.00000 148 D74 0.02396 -0.08592 0.000001000.00000 149 D75 -0.00930 0.03981 0.000001000.00000 150 D76 -0.01697 0.06026 0.000001000.00000 151 D77 -0.01726 0.05768 0.000001000.00000 152 D78 -0.00358 0.00156 0.000001000.00000 153 D79 -0.00428 -0.02020 0.000001000.00000 154 D80 0.00711 -0.01204 0.000001000.00000 155 D81 -0.00286 0.02548 0.000001000.00000 156 D82 -0.00356 0.00373 0.000001000.00000 157 D83 0.00783 0.01189 0.000001000.00000 158 D84 -0.01385 0.01872 0.000001000.00000 159 D85 -0.01456 -0.00303 0.000001000.00000 160 D86 -0.00317 0.00513 0.000001000.00000 RFO step: Lambda0=3.203373249D-06 Lambda=-7.62107562D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01769500 RMS(Int)= 0.00018989 Iteration 2 RMS(Cart)= 0.00022977 RMS(Int)= 0.00007153 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00007153 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66534 -0.00052 0.00000 -0.00292 -0.00296 2.66239 R2 2.66129 -0.00052 0.00000 0.00119 0.00119 2.66247 R3 2.06772 -0.00025 0.00000 -0.00223 -0.00223 2.06549 R4 2.65509 0.00332 0.00000 0.00703 0.00703 2.66212 R5 2.82528 -0.00326 0.00000 -0.01119 -0.01116 2.81412 R6 4.02752 0.00030 0.00000 0.05422 0.05421 4.08173 R7 2.06447 -0.00019 0.00000 0.00071 0.00071 2.06518 R8 2.82025 -0.00453 0.00000 -0.00687 -0.00689 2.81335 R9 4.14941 -0.00129 0.00000 -0.05525 -0.05526 4.09415 R10 2.30764 -0.00153 0.00000 -0.00120 -0.00120 2.30644 R11 2.30611 0.00050 0.00000 0.00033 0.00033 2.30644 R12 2.63555 -0.00011 0.00000 -0.00294 -0.00292 2.63263 R13 2.08174 0.00120 0.00000 0.00155 0.00155 2.08329 R14 2.80253 0.00648 0.00000 0.01506 0.01502 2.81756 R15 2.63994 0.00034 0.00000 0.00081 0.00089 2.64082 R16 2.07870 0.00037 0.00000 0.00110 0.00110 2.07980 R17 2.63164 -0.00108 0.00000 0.00019 0.00023 2.63187 R18 2.08063 -0.00037 0.00000 -0.00073 -0.00073 2.07991 R19 2.08422 -0.00102 0.00000 -0.00113 -0.00113 2.08310 R20 2.82827 -0.00490 0.00000 -0.01203 -0.01204 2.81623 R21 2.11897 0.00075 0.00000 0.00186 0.00186 2.12083 R22 2.12677 0.00073 0.00000 0.00165 0.00165 2.12841 R23 2.88291 -0.00164 0.00000 -0.00497 -0.00502 2.87789 R24 2.12370 -0.00108 0.00000 -0.00246 -0.00246 2.12124 R25 2.12949 -0.00104 0.00000 -0.00166 -0.00166 2.12783 A1 1.87906 0.00232 0.00000 0.00572 0.00566 1.88472 A2 2.18932 0.00003 0.00000 0.01121 0.01101 2.20033 A3 2.10228 -0.00050 0.00000 0.00072 0.00043 2.10272 A4 1.56762 0.00028 0.00000 -0.01777 -0.01766 1.54996 A5 1.86225 0.00073 0.00000 0.00509 0.00499 1.86725 A6 1.88782 -0.00049 0.00000 -0.00769 -0.00774 1.88008 A7 1.74960 -0.00042 0.00000 -0.00575 -0.00572 1.74389 A8 2.20189 0.00042 0.00000 0.00061 0.00048 2.20236 A9 1.87060 -0.00008 0.00000 -0.00281 -0.00281 1.86779 A10 1.86832 -0.00022 0.00000 0.00664 0.00650 1.87481 A11 2.10863 -0.00034 0.00000 -0.00570 -0.00570 2.10293 A12 1.52705 0.00000 0.00000 0.01692 0.01691 1.54397 A13 1.75981 0.00022 0.00000 -0.00935 -0.00928 1.75053 A14 1.90432 -0.00095 0.00000 -0.00175 -0.00182 1.90251 A15 2.02384 0.00120 0.00000 0.00466 0.00468 2.02852 A16 2.35502 -0.00025 0.00000 -0.00292 -0.00290 2.35212 A17 1.90838 -0.00202 0.00000 -0.00593 -0.00591 1.90247 A18 2.02594 0.00164 0.00000 0.00264 0.00262 2.02856 A19 2.34886 0.00037 0.00000 0.00328 0.00326 2.35212 A20 1.70194 0.00031 0.00000 -0.01187 -0.01187 1.69007 A21 1.70969 -0.00009 0.00000 0.00076 0.00082 1.71051 A22 1.67516 -0.00050 0.00000 -0.01527 -0.01525 1.65991 A23 2.09098 0.00007 0.00000 0.00313 0.00307 2.09405 A24 2.08665 -0.00100 0.00000 0.00359 0.00331 2.08996 A25 2.02544 0.00104 0.00000 0.00445 0.00438 2.02982 A26 2.06376 -0.00104 0.00000 -0.00109 -0.00108 2.06269 A27 2.10851 0.00032 0.00000 -0.00074 -0.00076 2.10775 A28 2.09970 0.00069 0.00000 0.00061 0.00059 2.10029 A29 2.06254 0.00123 0.00000 0.00143 0.00147 2.06401 A30 2.10062 -0.00046 0.00000 -0.00054 -0.00057 2.10006 A31 2.10893 -0.00076 0.00000 -0.00203 -0.00206 2.10686 A32 1.67457 -0.00002 0.00000 0.01184 0.01188 1.68646 A33 1.70471 -0.00029 0.00000 0.00523 0.00530 1.71001 A34 1.63355 0.00086 0.00000 0.01699 0.01698 1.65053 A35 2.09565 0.00012 0.00000 -0.00119 -0.00138 2.09427 A36 2.10090 0.00032 0.00000 -0.00451 -0.00481 2.09608 A37 2.03485 -0.00064 0.00000 -0.00596 -0.00615 2.02870 A38 1.91942 0.00108 0.00000 0.00336 0.00342 1.92284 A39 1.86688 0.00095 0.00000 0.00700 0.00706 1.87394 A40 1.98221 -0.00124 0.00000 -0.00033 -0.00054 1.98168 A41 1.86228 -0.00034 0.00000 -0.00375 -0.00381 1.85847 A42 1.92112 -0.00007 0.00000 -0.00221 -0.00219 1.91894 A43 1.90733 -0.00033 0.00000 -0.00414 -0.00405 1.90328 A44 1.97906 0.00173 0.00000 0.00346 0.00329 1.98234 A45 1.92067 -0.00080 0.00000 -0.00079 -0.00074 1.91993 A46 1.88255 -0.00074 0.00000 -0.00538 -0.00532 1.87723 A47 1.91865 -0.00021 0.00000 -0.00001 0.00000 1.91865 A48 1.90338 -0.00049 0.00000 0.00044 0.00053 1.90392 A49 1.85497 0.00042 0.00000 0.00213 0.00210 1.85707 D1 0.00979 0.00001 0.00000 -0.01735 -0.01738 -0.00759 D2 -3.13256 -0.00004 0.00000 -0.02444 -0.02449 3.12613 D3 0.00034 -0.00009 0.00000 0.00914 0.00912 0.00946 D4 -3.13667 -0.00011 0.00000 0.01288 0.01287 -3.12380 D5 -0.04007 0.00037 0.00000 0.03727 0.03736 -0.00271 D6 2.62810 0.00024 0.00000 0.01845 0.01858 2.64668 D7 -1.77908 0.00036 0.00000 0.00953 0.00965 -1.76943 D8 -2.65196 -0.00001 0.00000 0.00564 0.00556 -2.64640 D9 0.01621 -0.00013 0.00000 -0.01318 -0.01322 0.00300 D10 1.89221 -0.00001 0.00000 -0.02210 -0.02214 1.87007 D11 1.76217 0.00035 0.00000 0.01312 0.01308 1.77525 D12 -1.85284 0.00023 0.00000 -0.00570 -0.00570 -1.85854 D13 0.02316 0.00035 0.00000 -0.01462 -0.01463 0.00853 D14 -2.65456 -0.00036 0.00000 -0.03045 -0.03036 -2.68492 D15 0.48125 -0.00032 0.00000 -0.03517 -0.03511 0.44614 D16 -0.01082 0.00016 0.00000 0.00302 0.00305 -0.00777 D17 3.12499 0.00020 0.00000 -0.00171 -0.00170 3.12329 D18 1.95514 -0.00031 0.00000 -0.00605 -0.00610 1.94904 D19 -1.19224 -0.00028 0.00000 -0.01078 -0.01085 -1.20309 D20 -3.07305 0.00001 0.00000 0.01570 0.01575 -3.05730 D21 -0.94994 0.00013 0.00000 0.01622 0.01625 -0.93369 D22 1.09939 0.00108 0.00000 0.01770 0.01771 1.11711 D23 0.98429 -0.00002 0.00000 0.01280 0.01276 0.99705 D24 3.10740 0.00011 0.00000 0.01332 0.01326 3.12066 D25 -1.12646 0.00105 0.00000 0.01480 0.01472 -1.11173 D26 -0.96188 -0.00049 0.00000 0.01212 0.01214 -0.94975 D27 1.16123 -0.00036 0.00000 0.01264 0.01263 1.17386 D28 -3.07262 0.00058 0.00000 0.01412 0.01410 -3.05852 D29 -0.01671 0.00012 0.00000 0.01947 0.01941 0.00271 D30 3.12585 0.00017 0.00000 0.02847 0.02840 -3.12893 D31 2.68191 0.00024 0.00000 0.00386 0.00388 2.68579 D32 -0.45871 0.00029 0.00000 0.01287 0.01286 -0.44585 D33 -1.96817 0.00030 0.00000 0.01693 0.01698 -1.95119 D34 1.17439 0.00035 0.00000 0.02594 0.02597 1.20036 D35 -1.02370 0.00009 0.00000 0.01248 0.01253 -1.01117 D36 3.13905 0.00002 0.00000 0.01001 0.01011 -3.13403 D37 1.08916 0.00055 0.00000 0.01222 0.01233 1.10148 D38 3.03979 -0.00032 0.00000 0.00470 0.00462 3.04442 D39 0.91935 -0.00038 0.00000 0.00224 0.00220 0.92155 D40 -1.13053 0.00015 0.00000 0.00444 0.00442 -1.12612 D41 0.92952 0.00001 0.00000 0.00778 0.00777 0.93728 D42 -1.19092 -0.00005 0.00000 0.00531 0.00534 -1.18558 D43 3.04237 0.00048 0.00000 0.00752 0.00756 3.04993 D44 -1.16169 0.00004 0.00000 0.01009 0.01007 -1.15162 D45 1.82003 -0.00006 0.00000 0.00151 0.00154 1.82156 D46 -2.97124 -0.00007 0.00000 0.01570 0.01565 -2.95558 D47 0.01048 -0.00017 0.00000 0.00712 0.00712 0.01760 D48 0.60597 -0.00061 0.00000 -0.01415 -0.01422 0.59175 D49 -2.69550 -0.00071 0.00000 -0.02273 -0.02275 -2.71825 D50 -0.99533 0.00033 0.00000 0.01344 0.01343 -0.98191 D51 -3.01123 -0.00034 0.00000 0.01231 0.01226 -2.99897 D52 1.16624 0.00017 0.00000 0.01288 0.01280 1.17904 D53 -2.77827 0.00049 0.00000 0.03574 0.03577 -2.74249 D54 1.48902 -0.00018 0.00000 0.03461 0.03461 1.52363 D55 -0.61670 0.00033 0.00000 0.03517 0.03514 -0.58155 D56 0.78310 0.00018 0.00000 0.00728 0.00727 0.79037 D57 -1.23280 -0.00049 0.00000 0.00615 0.00611 -1.22669 D58 2.94467 0.00003 0.00000 0.00671 0.00664 2.95131 D59 0.00089 -0.00020 0.00000 0.00182 0.00185 0.00273 D60 2.98429 -0.00019 0.00000 -0.00643 -0.00637 2.97792 D61 -2.98166 -0.00006 0.00000 0.01048 0.01047 -2.97120 D62 0.00174 -0.00006 0.00000 0.00223 0.00225 0.00398 D63 1.13702 0.00063 0.00000 0.01169 0.01170 1.14873 D64 2.92495 0.00030 0.00000 0.02488 0.02497 2.94991 D65 -0.56830 -0.00044 0.00000 -0.01458 -0.01448 -0.58278 D66 -1.84559 0.00059 0.00000 0.01985 0.01981 -1.82578 D67 -0.05767 0.00027 0.00000 0.03303 0.03308 -0.02459 D68 2.73227 -0.00047 0.00000 -0.00643 -0.00637 2.72590 D69 -1.22207 -0.00044 0.00000 0.01199 0.01206 -1.21001 D70 0.93491 -0.00007 0.00000 0.01388 0.01388 0.94880 D71 2.95148 -0.00041 0.00000 0.01299 0.01302 2.96450 D72 0.50651 0.00011 0.00000 0.03538 0.03539 0.54190 D73 2.66350 0.00048 0.00000 0.03727 0.03721 2.70071 D74 -1.60312 0.00014 0.00000 0.03638 0.03635 -1.56677 D75 -2.97492 -0.00047 0.00000 -0.00183 -0.00171 -2.97663 D76 -0.81794 -0.00009 0.00000 0.00006 0.00011 -0.81782 D77 1.19863 -0.00043 0.00000 -0.00083 -0.00075 1.19788 D78 0.06962 -0.00020 0.00000 -0.04380 -0.04381 0.02581 D79 -2.08847 -0.00025 0.00000 -0.04526 -0.04522 -2.13369 D80 2.16747 -0.00035 0.00000 -0.04806 -0.04805 2.11942 D81 2.23026 0.00027 0.00000 -0.04133 -0.04138 2.18888 D82 0.07217 0.00022 0.00000 -0.04279 -0.04280 0.02937 D83 -1.95508 0.00011 0.00000 -0.04560 -0.04563 -2.00070 D84 -2.01316 -0.00038 0.00000 -0.04958 -0.04959 -2.06274 D85 2.11194 -0.00043 0.00000 -0.05104 -0.05100 2.06094 D86 0.08469 -0.00053 0.00000 -0.05384 -0.05383 0.03086 Item Value Threshold Converged? Maximum Force 0.006483 0.000450 NO RMS Force 0.001020 0.000300 NO Maximum Displacement 0.079952 0.001800 NO RMS Displacement 0.017688 0.001200 NO Predicted change in Energy=-3.996400D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.079774 -0.043687 -0.402418 2 6 0 -0.257565 0.682224 0.909714 3 1 0 0.121033 1.320509 1.712167 4 6 0 -0.222794 -0.725838 0.883570 5 1 0 0.189108 -1.375613 1.659744 6 6 0 -1.376174 -1.174850 0.056214 7 6 0 -1.435397 1.103376 0.101650 8 8 0 -1.820556 -2.260137 -0.281923 9 8 0 -1.937341 2.176628 -0.191335 10 6 0 1.338176 1.402877 -0.355072 11 6 0 0.935977 0.749506 -1.517890 12 6 0 0.981832 -0.647034 -1.539787 13 6 0 1.423686 -1.310267 -0.397608 14 1 0 1.151465 2.482988 -0.237395 15 1 0 0.445836 1.302465 -2.333533 16 1 0 0.531362 -1.204805 -2.374878 17 1 0 1.302822 -2.402698 -0.313275 18 6 0 2.435269 0.827843 0.474846 19 1 0 2.359766 1.203048 1.529867 20 1 0 3.408096 1.220437 0.064911 21 6 0 2.470523 -0.694637 0.466149 22 1 0 2.381827 -1.085428 1.514696 23 1 0 3.472141 -1.037552 0.082684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.359891 0.000000 3 H 3.343061 1.093012 0.000000 4 C 2.359549 1.408734 2.234352 0.000000 5 H 3.342808 2.235342 2.697490 1.092847 0.000000 6 C 1.408875 2.329909 3.348228 1.488763 2.249827 7 C 1.408921 1.489170 2.250198 2.329771 3.348441 8 O 2.234807 3.538421 4.535106 2.503056 2.931075 9 O 2.234870 2.503438 2.931410 3.538277 4.535052 10 C 3.711762 2.159957 2.400354 2.915869 3.619371 11 C 3.311825 2.705980 3.379859 3.047359 3.895035 12 C 3.321305 3.050096 3.897102 2.707395 3.375831 13 C 3.725383 2.916456 3.615112 2.166533 2.400239 14 H 4.105146 2.558119 2.492777 3.666295 4.406139 15 H 3.452540 3.376111 4.058757 3.861454 4.815004 16 H 3.472294 3.869344 4.821775 3.378704 4.052713 17 H 4.124905 3.667050 4.400149 2.563552 2.487582 18 C 4.681321 2.731605 2.670088 3.105845 3.362207 19 H 4.999759 2.739757 2.249213 3.287540 3.373146 20 H 5.650940 3.800057 3.678077 4.200184 4.432251 21 C 4.677964 3.087873 3.336687 2.725650 2.663315 22 H 4.966532 3.233726 3.307373 2.704010 2.216588 23 H 5.660995 4.189548 4.409716 3.793564 3.657829 6 7 8 9 10 6 C 0.000000 7 C 2.279449 0.000000 8 O 1.220516 3.407153 0.000000 9 O 3.407139 1.220516 4.439226 0.000000 10 C 3.765838 2.826837 4.837418 3.369646 0.000000 11 C 3.395143 2.893363 4.264275 3.471655 1.393127 12 C 2.895859 3.406060 3.469539 4.279365 2.394299 13 C 2.839631 3.774822 3.382416 4.847421 2.714825 14 H 4.455889 2.951294 5.597511 3.104304 1.102429 15 H 3.894574 3.083632 4.694440 3.321552 2.172709 16 H 3.090275 3.915230 3.320497 4.721911 3.395669 17 H 2.970043 4.467948 3.126787 5.611039 3.805969 18 C 4.325868 3.898365 5.312284 4.624148 1.490986 19 H 4.667259 4.056230 5.722878 4.730278 2.153270 20 H 5.350394 4.845047 6.290746 5.436328 2.119961 21 C 3.898170 4.315312 4.628580 5.301483 2.521146 22 H 4.032088 4.621554 4.718877 5.675101 3.282819 23 H 4.850332 5.354238 5.444291 6.298297 3.271258 11 12 13 14 15 11 C 0.000000 12 C 1.397464 0.000000 13 C 2.394902 1.392726 0.000000 14 H 2.165886 3.394414 3.806384 0.000000 15 H 1.100580 2.172067 3.395639 2.507059 0.000000 16 H 2.171974 1.100640 2.171857 4.307340 2.509069 17 H 3.394416 2.165577 1.102327 4.888619 4.306287 18 C 2.494996 2.889029 2.521109 2.212453 3.474205 19 H 3.394362 3.839829 3.302750 2.494284 4.312641 20 H 2.972945 3.456770 3.249041 2.603422 3.812381 21 C 2.894268 2.498449 1.490283 3.511722 3.990738 22 H 3.828060 3.388516 2.150696 4.161395 4.925339 23 H 3.491066 2.997759 2.121609 4.228734 4.524634 16 17 18 19 20 16 H 0.000000 17 H 2.506054 0.000000 18 C 3.984651 3.512829 0.000000 19 H 4.938406 4.185177 1.122296 0.000000 20 H 4.484413 4.207411 1.126308 1.801498 0.000000 21 C 3.477362 2.210995 1.522913 2.178296 2.169688 22 H 4.308974 2.498185 2.178245 2.288633 2.910691 23 H 3.836114 2.593522 2.169929 2.889983 2.258966 21 22 23 21 C 0.000000 22 H 1.122514 0.000000 23 H 1.126000 1.800483 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 2.156300 0.002030 0.217972 2 6 0 0.276465 0.703412 -1.024353 3 1 0 -0.143148 1.346617 -1.802098 4 6 0 0.280005 -0.705317 -1.025673 5 1 0 -0.137793 -1.350868 -1.802218 6 6 0 1.469486 -1.138748 -0.242289 7 6 0 1.466624 1.140699 -0.243374 8 8 0 1.952653 -2.217896 0.060440 9 8 0 1.948467 2.221326 0.056180 10 6 0 -1.298818 1.355664 0.301718 11 6 0 -0.844295 0.691026 1.438586 12 6 0 -0.852265 -0.706407 1.433586 13 6 0 -1.310730 -1.359117 0.291892 14 1 0 -1.144584 2.442538 0.200405 15 1 0 -0.344547 1.241180 2.250288 16 1 0 -0.361993 -1.267819 2.243436 17 1 0 -1.163435 -2.446010 0.181916 18 6 0 -2.404868 0.767202 -0.506617 19 1 0 -2.371403 1.164740 -1.555613 20 1 0 -3.374927 1.125135 -0.060031 21 6 0 -2.399293 -0.755555 -0.527672 22 1 0 -2.332055 -1.123352 -1.586087 23 1 0 -3.379340 -1.132989 -0.121560 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577564 0.8573209 0.6504793 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.5590320134 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\endo\JOH_endo_OST2_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 0.005312 -0.000544 -0.003826 Ang= 0.75 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.514918063917E-01 A.U. after 14 cycles NFock= 13 Conv=0.73D-08 -V/T= 0.9989 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 -0.000210537 0.000102402 -0.000174415 2 6 -0.000043926 -0.000384079 0.000363429 3 1 0.000197073 0.000025051 -0.000109160 4 6 0.000233594 0.000390808 0.000107127 5 1 -0.000008894 -0.000002206 0.000017210 6 6 0.000075658 0.000027116 -0.000070272 7 6 -0.000019722 -0.000131870 -0.000091243 8 8 -0.000096460 -0.000103207 -0.000027185 9 8 -0.000028221 0.000076430 -0.000039370 10 6 0.000361618 0.000022602 0.000052821 11 6 0.000009458 -0.000197851 0.000011829 12 6 0.000208622 0.000045570 -0.000071958 13 6 -0.000379085 0.000060624 0.000087361 14 1 0.000011784 -0.000068320 0.000041757 15 1 -0.000046996 -0.000008067 0.000018779 16 1 -0.000098063 0.000015574 0.000042085 17 1 0.000075030 -0.000030012 -0.000086599 18 6 -0.000239733 0.000110483 -0.000131449 19 1 -0.000137120 0.000007046 -0.000048946 20 1 -0.000062631 0.000036043 0.000106886 21 6 0.000082591 0.000026640 0.000043375 22 1 0.000124931 -0.000025743 0.000063324 23 1 -0.000008969 0.000004966 -0.000105385 ------------------------------------------------------------------- Cartesian Forces: Max 0.000390808 RMS 0.000136387 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000372347 RMS 0.000064582 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 12 13 20 31 32 36 38 39 41 42 43 44 45 46 48 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 --- -0.10125 -0.00073 0.00387 0.00817 0.00920 Eigenvalues --- 0.01240 0.01314 0.01582 0.01782 0.02347 Eigenvalues --- 0.02462 0.02504 0.03250 0.03434 0.03685 Eigenvalues --- 0.04320 0.04446 0.04806 0.04900 0.05493 Eigenvalues --- 0.06852 0.06856 0.07252 0.07338 0.08199 Eigenvalues --- 0.08507 0.08806 0.09323 0.09905 0.10443 Eigenvalues --- 0.10905 0.12631 0.13410 0.15041 0.15740 Eigenvalues --- 0.15844 0.20534 0.22516 0.24982 0.27503 Eigenvalues --- 0.29262 0.30339 0.32026 0.35173 0.35403 Eigenvalues --- 0.35649 0.35696 0.35785 0.35849 0.36138 Eigenvalues --- 0.36331 0.37030 0.37210 0.37779 0.40052 Eigenvalues --- 0.42661 0.48048 0.51710 0.55971 0.58044 Eigenvalues --- 0.75723 1.10416 1.212411000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R6 R9 R4 D49 R12 1 0.56018 0.55432 -0.16318 -0.15343 -0.14544 D68 D8 D6 R17 D31 1 0.13774 -0.13610 0.12968 -0.12491 0.11910 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07074 -0.00868 0.00006 -0.10125 2 R2 0.07047 0.00129 -0.00021 -0.00073 3 R3 -0.00092 -0.00641 0.00012 0.00387 4 R4 0.00238 -0.16318 -0.00005 0.00817 5 R5 0.00036 -0.02806 0.00014 0.00920 6 R6 -0.48852 0.56018 -0.00003 0.01240 7 R7 -0.00091 -0.00696 -0.00004 0.01314 8 R8 0.00053 -0.03087 0.00004 0.01582 9 R9 -0.42664 0.55432 -0.00006 0.01782 10 R10 -0.00256 -0.01356 0.00003 0.02347 11 R11 -0.00256 -0.01329 0.00007 0.02462 12 R12 0.00638 -0.14544 -0.00001 0.02504 13 R13 -0.00187 -0.00279 0.00003 0.03250 14 R14 0.00469 -0.05049 0.00000 0.03434 15 R15 -0.10340 0.09206 -0.00003 0.03685 16 R16 -0.00244 0.00440 -0.00004 0.04320 17 R17 0.00985 -0.12491 -0.00001 0.04446 18 R18 -0.00244 0.00638 -0.00002 0.04806 19 R19 -0.00186 -0.00080 -0.00004 0.04900 20 R20 0.00978 -0.03600 0.00005 0.05493 21 R21 -0.00315 -0.00156 0.00004 0.06852 22 R22 -0.00368 0.00341 0.00000 0.06856 23 R23 -0.09793 -0.01852 0.00000 0.07252 24 R24 -0.00317 0.00165 0.00002 0.07338 25 R25 -0.00366 0.00310 0.00004 0.08199 26 A1 0.06433 -0.03031 0.00003 0.08507 27 A2 0.06295 0.03361 0.00009 0.08806 28 A3 -0.15545 0.00463 0.00000 0.09323 29 A4 0.03401 -0.06947 -0.00011 0.09905 30 A5 0.03940 0.02153 -0.00011 0.10443 31 A6 0.00987 -0.00961 0.00002 0.10905 32 A7 0.04598 -0.03861 0.00004 0.12631 33 A8 0.06915 0.03625 0.00004 0.13410 34 A9 0.03950 0.02565 -0.00004 0.15041 35 A10 0.06637 -0.02965 0.00000 0.15740 36 A11 -0.16239 0.00687 0.00000 0.15844 37 A12 0.00043 -0.06815 0.00002 0.20534 38 A13 0.02686 -0.03966 -0.00001 0.22516 39 A14 -0.07276 -0.00759 0.00004 0.24982 40 A15 0.06981 -0.00006 0.00005 0.27503 41 A16 0.00392 0.00775 0.00019 0.29262 42 A17 -0.07280 -0.00902 0.00042 0.30339 43 A18 0.06979 -0.00570 -0.00020 0.32026 44 A19 0.00401 0.01487 0.00009 0.35173 45 A20 0.01235 -0.03922 0.00023 0.35403 46 A21 0.01982 -0.02669 0.00005 0.35649 47 A22 0.00883 -0.04423 0.00007 0.35696 48 A23 0.02097 0.01601 -0.00002 0.35785 49 A24 -0.06704 0.03194 -0.00003 0.35849 50 A25 0.02951 -0.00453 -0.00020 0.36138 51 A26 0.02402 0.01606 0.00005 0.36331 52 A27 -0.00471 0.00675 -0.00003 0.37030 53 A28 -0.01962 -0.02919 -0.00005 0.37210 54 A29 0.02741 0.00806 0.00002 0.37779 55 A30 -0.02083 -0.02376 0.00010 0.40052 56 A31 -0.00694 0.01128 -0.00018 0.42661 57 A32 -0.01650 -0.03147 0.00014 0.48048 58 A33 0.07429 -0.05529 0.00016 0.51710 59 A34 -0.01410 -0.04121 -0.00016 0.55971 60 A35 0.02465 0.01920 -0.00009 0.58044 61 A36 -0.07467 0.02665 -0.00002 0.75723 62 A37 0.03329 0.00255 -0.00003 1.10416 63 A38 -0.00020 0.00846 0.00016 1.21241 64 A39 -0.00074 -0.01519 0.000001000.00000 65 A40 0.01976 0.01731 0.000001000.00000 66 A41 0.00102 0.00137 0.000001000.00000 67 A42 -0.01743 -0.00082 0.000001000.00000 68 A43 -0.00311 -0.01274 0.000001000.00000 69 A44 0.02509 0.01104 0.000001000.00000 70 A45 -0.00330 0.00756 0.000001000.00000 71 A46 -0.00093 -0.00768 0.000001000.00000 72 A47 -0.01812 0.00487 0.000001000.00000 73 A48 -0.00564 -0.01493 0.000001000.00000 74 A49 0.00188 -0.00230 0.000001000.00000 75 D1 -0.23678 0.03154 0.000001000.00000 76 D2 -0.13446 0.04273 0.000001000.00000 77 D3 0.23591 -0.02701 0.000001000.00000 78 D4 0.13508 -0.04207 0.000001000.00000 79 D5 0.00370 -0.01384 0.000001000.00000 80 D6 -0.15719 0.12968 0.000001000.00000 81 D7 -0.08266 0.08345 0.000001000.00000 82 D8 0.15975 -0.13610 0.000001000.00000 83 D9 -0.00114 0.00742 0.000001000.00000 84 D10 0.07339 -0.03881 0.000001000.00000 85 D11 0.08703 -0.09770 0.000001000.00000 86 D12 -0.07386 0.04583 0.000001000.00000 87 D13 0.00067 -0.00041 0.000001000.00000 88 D14 -0.06897 -0.11198 0.000001000.00000 89 D15 0.05874 -0.09314 0.000001000.00000 90 D16 -0.14399 0.01160 0.000001000.00000 91 D17 -0.01628 0.03045 0.000001000.00000 92 D18 -0.10246 -0.00762 0.000001000.00000 93 D19 0.02525 0.01123 0.000001000.00000 94 D20 0.04676 0.01698 0.000001000.00000 95 D21 0.07593 0.01811 0.000001000.00000 96 D22 0.11143 -0.00025 0.000001000.00000 97 D23 -0.03612 0.00999 0.000001000.00000 98 D24 -0.00696 0.01111 0.000001000.00000 99 D25 0.02854 -0.00725 0.000001000.00000 100 D26 -0.10136 0.00534 0.000001000.00000 101 D27 -0.07220 0.00646 0.000001000.00000 102 D28 -0.03670 -0.01190 0.000001000.00000 103 D29 0.14625 -0.02410 0.000001000.00000 104 D30 0.01666 -0.03816 0.000001000.00000 105 D31 0.07032 0.11910 0.000001000.00000 106 D32 -0.05928 0.10504 0.000001000.00000 107 D33 0.05024 0.01612 0.000001000.00000 108 D34 -0.07935 0.00206 0.000001000.00000 109 D35 0.04456 -0.00855 0.000001000.00000 110 D36 0.00642 -0.00866 0.000001000.00000 111 D37 -0.03688 0.00592 0.000001000.00000 112 D38 -0.04330 -0.01553 0.000001000.00000 113 D39 -0.08144 -0.01563 0.000001000.00000 114 D40 -0.12474 -0.00106 0.000001000.00000 115 D41 0.12008 -0.00617 0.000001000.00000 116 D42 0.08194 -0.00628 0.000001000.00000 117 D43 0.03864 0.00830 0.000001000.00000 118 D44 0.03040 -0.03950 0.000001000.00000 119 D45 0.02653 -0.08505 0.000001000.00000 120 D46 -0.00619 0.01229 0.000001000.00000 121 D47 -0.01005 -0.03326 0.000001000.00000 122 D48 0.03334 -0.10788 0.000001000.00000 123 D49 0.02948 -0.15343 0.000001000.00000 124 D50 -0.01325 0.01412 0.000001000.00000 125 D51 -0.01395 0.01653 0.000001000.00000 126 D52 -0.02182 0.03227 0.000001000.00000 127 D53 -0.01952 0.08006 0.000001000.00000 128 D54 -0.02022 0.08247 0.000001000.00000 129 D55 -0.02809 0.09821 0.000001000.00000 130 D56 0.01947 -0.04008 0.000001000.00000 131 D57 0.01877 -0.03767 0.000001000.00000 132 D58 0.01090 -0.02193 0.000001000.00000 133 D59 0.00167 0.00451 0.000001000.00000 134 D60 -0.00134 -0.02403 0.000001000.00000 135 D61 0.00405 0.04629 0.000001000.00000 136 D62 0.00104 0.01774 0.000001000.00000 137 D63 -0.07693 0.04375 0.000001000.00000 138 D64 0.00696 -0.03625 0.000001000.00000 139 D65 -0.03455 0.10560 0.000001000.00000 140 D66 -0.07255 0.07588 0.000001000.00000 141 D67 0.01134 -0.00411 0.000001000.00000 142 D68 -0.03017 0.13774 0.000001000.00000 143 D69 0.07282 -0.04714 0.000001000.00000 144 D70 0.06480 -0.02691 0.000001000.00000 145 D71 0.06478 -0.02993 0.000001000.00000 146 D72 0.03099 -0.10388 0.000001000.00000 147 D73 0.02296 -0.08365 0.000001000.00000 148 D74 0.02295 -0.08667 0.000001000.00000 149 D75 -0.00972 0.03619 0.000001000.00000 150 D76 -0.01775 0.05642 0.000001000.00000 151 D77 -0.01776 0.05340 0.000001000.00000 152 D78 -0.00266 0.00323 0.000001000.00000 153 D79 -0.00268 -0.01845 0.000001000.00000 154 D80 0.00854 -0.00984 0.000001000.00000 155 D81 -0.00189 0.02635 0.000001000.00000 156 D82 -0.00192 0.00468 0.000001000.00000 157 D83 0.00930 0.01328 0.000001000.00000 158 D84 -0.01231 0.02020 0.000001000.00000 159 D85 -0.01234 -0.00148 0.000001000.00000 160 D86 -0.00112 0.00713 0.000001000.00000 RFO step: Lambda0=3.698937745D-08 Lambda=-7.85239039D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05980101 RMS(Int)= 0.00241288 Iteration 2 RMS(Cart)= 0.00283035 RMS(Int)= 0.00063347 Iteration 3 RMS(Cart)= 0.00000338 RMS(Int)= 0.00063346 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00063346 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66239 0.00012 0.00000 -0.00056 -0.00031 2.66208 R2 2.66247 0.00000 0.00000 0.00508 0.00536 2.66783 R3 2.06549 0.00000 0.00000 -0.00126 -0.00126 2.06423 R4 2.66212 -0.00032 0.00000 -0.01042 -0.01114 2.65098 R5 2.81412 0.00022 0.00000 0.00828 0.00820 2.82233 R6 4.08173 -0.00004 0.00000 0.06309 0.06290 4.14463 R7 2.06518 0.00001 0.00000 0.00199 0.00199 2.06717 R8 2.81335 0.00024 0.00000 0.01800 0.01789 2.83124 R9 4.09415 -0.00003 0.00000 -0.05374 -0.05379 4.04036 R10 2.30644 0.00013 0.00000 0.00151 0.00151 2.30795 R11 2.30644 0.00009 0.00000 0.00045 0.00045 2.30689 R12 2.63263 0.00003 0.00000 -0.00582 -0.00551 2.62711 R13 2.08329 -0.00006 0.00000 -0.00322 -0.00322 2.08007 R14 2.81756 -0.00037 0.00000 -0.01562 -0.01567 2.80189 R15 2.64082 -0.00014 0.00000 -0.00074 -0.00015 2.64067 R16 2.07980 0.00000 0.00000 -0.00029 -0.00029 2.07951 R17 2.63187 -0.00006 0.00000 0.00124 0.00149 2.63336 R18 2.07991 0.00000 0.00000 -0.00086 -0.00086 2.07905 R19 2.08310 0.00001 0.00000 0.00162 0.00162 2.08472 R20 2.81623 0.00011 0.00000 0.01454 0.01445 2.83067 R21 2.12083 -0.00003 0.00000 -0.00041 -0.00041 2.12043 R22 2.12841 -0.00008 0.00000 -0.00217 -0.00217 2.12624 R23 2.87789 0.00002 0.00000 0.00621 0.00601 2.88389 R24 2.12124 0.00006 0.00000 0.00004 0.00004 2.12129 R25 2.12783 0.00003 0.00000 0.00245 0.00245 2.13028 A1 1.88472 -0.00018 0.00000 -0.00617 -0.00611 1.87861 A2 2.20033 0.00002 0.00000 0.01247 0.01206 2.21239 A3 2.10272 0.00003 0.00000 -0.00343 -0.00335 2.09937 A4 1.54996 -0.00007 0.00000 -0.01866 -0.01826 1.53170 A5 1.86725 -0.00001 0.00000 0.00093 0.00107 1.86832 A6 1.88008 0.00004 0.00000 -0.01748 -0.01840 1.86169 A7 1.74389 -0.00006 0.00000 0.01878 0.01940 1.76329 A8 2.20236 -0.00001 0.00000 -0.00809 -0.00876 2.19360 A9 1.86779 0.00001 0.00000 -0.00211 -0.00188 1.86591 A10 1.87481 0.00001 0.00000 0.02186 0.02102 1.89583 A11 2.10293 0.00001 0.00000 0.00020 0.00044 2.10338 A12 1.54397 0.00002 0.00000 0.02544 0.02575 1.56972 A13 1.75053 -0.00005 0.00000 -0.03149 -0.03096 1.71958 A14 1.90251 0.00006 0.00000 0.00321 0.00287 1.90537 A15 2.02852 -0.00007 0.00000 -0.00070 -0.00053 2.02800 A16 2.35212 0.00001 0.00000 -0.00250 -0.00233 2.34979 A17 1.90247 0.00011 0.00000 0.00416 0.00388 1.90634 A18 2.02856 -0.00006 0.00000 -0.00647 -0.00634 2.02222 A19 2.35212 -0.00005 0.00000 0.00224 0.00236 2.35448 A20 1.69007 -0.00003 0.00000 -0.01938 -0.01869 1.67138 A21 1.71051 0.00000 0.00000 0.00344 0.00339 1.71390 A22 1.65991 -0.00002 0.00000 -0.03352 -0.03378 1.62613 A23 2.09405 0.00002 0.00000 0.00514 0.00516 2.09921 A24 2.08996 0.00005 0.00000 0.02169 0.01986 2.10982 A25 2.02982 -0.00005 0.00000 -0.00731 -0.00692 2.02290 A26 2.06269 0.00002 0.00000 0.00883 0.00811 2.07080 A27 2.10775 -0.00001 0.00000 -0.00081 -0.00047 2.10728 A28 2.10029 -0.00002 0.00000 -0.00711 -0.00674 2.09355 A29 2.06401 -0.00002 0.00000 -0.00409 -0.00486 2.05914 A30 2.10006 0.00000 0.00000 -0.00142 -0.00104 2.09901 A31 2.10686 0.00001 0.00000 0.00545 0.00583 2.11269 A32 1.68646 0.00002 0.00000 0.01557 0.01613 1.70259 A33 1.71001 0.00005 0.00000 -0.00714 -0.00728 1.70274 A34 1.65053 -0.00003 0.00000 0.02663 0.02653 1.67706 A35 2.09427 -0.00003 0.00000 0.00120 0.00138 2.09565 A36 2.09608 -0.00001 0.00000 -0.02203 -0.02357 2.07251 A37 2.02870 0.00002 0.00000 0.00741 0.00803 2.03673 A38 1.92284 -0.00006 0.00000 -0.01028 -0.00908 1.91376 A39 1.87394 -0.00005 0.00000 0.00370 0.00480 1.87874 A40 1.98168 0.00006 0.00000 0.00606 0.00225 1.98393 A41 1.85847 0.00001 0.00000 -0.00400 -0.00457 1.85390 A42 1.91894 0.00002 0.00000 0.00232 0.00352 1.92246 A43 1.90328 0.00001 0.00000 0.00172 0.00274 1.90603 A44 1.98234 -0.00009 0.00000 -0.00305 -0.00688 1.97547 A45 1.91993 0.00005 0.00000 0.01119 0.01240 1.93233 A46 1.87723 0.00002 0.00000 -0.00960 -0.00855 1.86868 A47 1.91865 0.00001 0.00000 0.00203 0.00338 1.92203 A48 1.90392 0.00004 0.00000 -0.00385 -0.00305 1.90087 A49 1.85707 -0.00002 0.00000 0.00328 0.00274 1.85981 D1 -0.00759 0.00000 0.00000 -0.00993 -0.00981 -0.01740 D2 3.12613 0.00000 0.00000 -0.00922 -0.00904 3.11709 D3 0.00946 -0.00001 0.00000 -0.00117 -0.00125 0.00821 D4 -3.12380 -0.00002 0.00000 0.00595 0.00580 -3.11799 D5 -0.00271 0.00007 0.00000 0.02112 0.02114 0.01843 D6 2.64668 0.00008 0.00000 0.00085 0.00118 2.64786 D7 -1.76943 0.00004 0.00000 -0.02645 -0.02592 -1.79535 D8 -2.64640 -0.00004 0.00000 0.00250 0.00222 -2.64418 D9 0.00300 -0.00002 0.00000 -0.01777 -0.01774 -0.01475 D10 1.87007 -0.00007 0.00000 -0.04507 -0.04485 1.82522 D11 1.77525 0.00002 0.00000 -0.01184 -0.01244 1.76281 D12 -1.85854 0.00003 0.00000 -0.03211 -0.03240 -1.89094 D13 0.00853 -0.00001 0.00000 -0.05941 -0.05950 -0.05097 D14 -2.68492 -0.00008 0.00000 -0.01043 -0.01021 -2.69513 D15 0.44614 -0.00006 0.00000 -0.01948 -0.01923 0.42691 D16 -0.00777 0.00001 0.00000 0.01229 0.01242 0.00464 D17 3.12329 0.00003 0.00000 0.00324 0.00340 3.12669 D18 1.94904 0.00003 0.00000 0.00103 0.00046 1.94949 D19 -1.20309 0.00005 0.00000 -0.00803 -0.00856 -1.21165 D20 -3.05730 -0.00001 0.00000 0.04903 0.04902 -3.00828 D21 -0.93369 0.00000 0.00000 0.05050 0.05069 -0.88300 D22 1.11711 -0.00005 0.00000 0.03673 0.03748 1.15459 D23 0.99705 -0.00001 0.00000 0.04675 0.04660 1.04365 D24 3.12066 0.00000 0.00000 0.04822 0.04826 -3.11427 D25 -1.11173 -0.00005 0.00000 0.03445 0.03505 -1.07668 D26 -0.94975 0.00001 0.00000 0.04348 0.04346 -0.90629 D27 1.17386 0.00002 0.00000 0.04495 0.04512 1.21899 D28 -3.05852 -0.00003 0.00000 0.03118 0.03192 -3.02661 D29 0.00271 0.00001 0.00000 0.01773 0.01772 0.02043 D30 -3.12893 0.00001 0.00000 0.01681 0.01673 -3.11220 D31 2.68579 0.00002 0.00000 -0.00391 -0.00406 2.68173 D32 -0.44585 0.00002 0.00000 -0.00483 -0.00505 -0.45090 D33 -1.95119 0.00002 0.00000 0.00719 0.00771 -1.94348 D34 1.20036 0.00002 0.00000 0.00627 0.00672 1.20708 D35 -1.01117 0.00000 0.00000 0.05115 0.05143 -0.95973 D36 -3.13403 0.00001 0.00000 0.04783 0.04785 -3.08618 D37 1.10148 -0.00001 0.00000 0.03611 0.03553 1.13701 D38 3.04442 0.00000 0.00000 0.04570 0.04562 3.09004 D39 0.92155 0.00001 0.00000 0.04237 0.04204 0.96359 D40 -1.12612 -0.00001 0.00000 0.03066 0.02971 -1.09640 D41 0.93728 -0.00001 0.00000 0.04294 0.04297 0.98026 D42 -1.18558 0.00000 0.00000 0.03962 0.03939 -1.14619 D43 3.04993 -0.00002 0.00000 0.02790 0.02706 3.07700 D44 -1.15162 0.00002 0.00000 0.01011 0.01043 -1.14119 D45 1.82156 -0.00001 0.00000 0.01560 0.01597 1.83753 D46 -2.95558 0.00003 0.00000 0.01674 0.01676 -2.93883 D47 0.01760 0.00000 0.00000 0.02223 0.02230 0.03989 D48 0.59175 -0.00001 0.00000 -0.03605 -0.03669 0.55506 D49 -2.71825 -0.00004 0.00000 -0.03056 -0.03115 -2.74940 D50 -0.98191 0.00000 0.00000 0.09283 0.09284 -0.88906 D51 -2.99897 0.00004 0.00000 0.10089 0.10034 -2.89863 D52 1.17904 0.00002 0.00000 0.09240 0.09213 1.27116 D53 -2.74249 0.00003 0.00000 0.13121 0.13175 -2.61074 D54 1.52363 0.00007 0.00000 0.13927 0.13925 1.66288 D55 -0.58155 0.00005 0.00000 0.13079 0.13104 -0.45052 D56 0.79037 -0.00003 0.00000 0.07780 0.07814 0.86851 D57 -1.22669 0.00002 0.00000 0.08586 0.08564 -1.14106 D58 2.95131 -0.00001 0.00000 0.07737 0.07742 3.02873 D59 0.00273 0.00002 0.00000 -0.00953 -0.00958 -0.00685 D60 2.97792 -0.00003 0.00000 -0.00948 -0.00950 2.96842 D61 -2.97120 0.00005 0.00000 -0.01562 -0.01569 -2.98689 D62 0.00398 0.00000 0.00000 -0.01557 -0.01561 -0.01162 D63 1.14873 -0.00003 0.00000 0.00630 0.00598 1.15471 D64 2.94991 0.00004 0.00000 0.00782 0.00778 2.95769 D65 -0.58278 -0.00001 0.00000 -0.02976 -0.02931 -0.61209 D66 -1.82578 0.00002 0.00000 0.00694 0.00659 -1.81919 D67 -0.02459 0.00009 0.00000 0.00845 0.00839 -0.01621 D68 2.72590 0.00005 0.00000 -0.02912 -0.02870 2.69720 D69 -1.21001 0.00004 0.00000 0.09322 0.09321 -1.11680 D70 0.94880 0.00003 0.00000 0.10225 0.10214 1.05094 D71 2.96450 0.00004 0.00000 0.10668 0.10711 3.07161 D72 0.54190 0.00004 0.00000 0.12339 0.12290 0.66480 D73 2.70071 0.00003 0.00000 0.13242 0.13183 2.83254 D74 -1.56677 0.00004 0.00000 0.13686 0.13679 -1.42998 D75 -2.97663 -0.00001 0.00000 0.08615 0.08591 -2.89072 D76 -0.81782 -0.00002 0.00000 0.09518 0.09485 -0.72297 D77 1.19788 -0.00001 0.00000 0.09961 0.09981 1.29769 D78 0.02581 -0.00005 0.00000 -0.16360 -0.16353 -0.13771 D79 -2.13369 -0.00006 0.00000 -0.17762 -0.17737 -2.31106 D80 2.11942 -0.00006 0.00000 -0.18050 -0.18083 1.93859 D81 2.18888 -0.00007 0.00000 -0.17089 -0.17110 2.01778 D82 0.02937 -0.00008 0.00000 -0.18490 -0.18494 -0.15557 D83 -2.00070 -0.00008 0.00000 -0.18778 -0.18840 -2.18911 D84 -2.06274 -0.00004 0.00000 -0.17341 -0.17302 -2.23577 D85 2.06094 -0.00005 0.00000 -0.18742 -0.18687 1.87407 D86 0.03086 -0.00005 0.00000 -0.19030 -0.19033 -0.15947 Item Value Threshold Converged? Maximum Force 0.000372 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.295932 0.001800 NO RMS Displacement 0.059757 0.001200 NO Predicted change in Energy=-3.627026D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.077318 -0.081989 -0.413614 2 6 0 -0.269790 0.706940 0.898881 3 1 0 0.095197 1.380900 1.677197 4 6 0 -0.205221 -0.694402 0.903753 5 1 0 0.210613 -1.311222 1.705770 6 6 0 -1.360375 -1.186697 0.086469 7 6 0 -1.448447 1.088026 0.064546 8 8 0 -1.791106 -2.289491 -0.213416 9 8 0 -1.968427 2.143303 -0.261422 10 6 0 1.381595 1.408348 -0.362576 11 6 0 0.961440 0.757735 -1.517068 12 6 0 0.956067 -0.639530 -1.534413 13 6 0 1.382680 -1.309232 -0.389259 14 1 0 1.219793 2.490801 -0.245456 15 1 0 0.497346 1.319209 -2.341876 16 1 0 0.479706 -1.181926 -2.364652 17 1 0 1.231549 -2.398120 -0.297072 18 6 0 2.415492 0.809259 0.515223 19 1 0 2.237569 1.124527 1.577304 20 1 0 3.409041 1.246880 0.219707 21 6 0 2.489963 -0.712281 0.423980 22 1 0 2.512824 -1.160238 1.453008 23 1 0 3.459124 -1.001446 -0.073917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.369011 0.000000 3 H 3.351322 1.092343 0.000000 4 C 2.369652 1.402837 2.235026 0.000000 5 H 3.352227 2.225946 2.694746 1.093899 0.000000 6 C 1.408712 2.331363 3.352858 1.498228 2.259567 7 C 1.411755 1.493511 2.251501 2.329577 3.347012 8 O 2.234963 3.539804 4.539199 2.511456 2.940607 9 O 2.233147 2.508946 2.932243 3.538234 4.533409 10 C 3.766668 2.193244 2.411690 2.922864 3.611830 11 C 3.340180 2.712069 3.367796 3.054534 3.902693 12 C 3.281534 3.039182 3.890717 2.701158 3.391999 13 C 3.671281 2.907734 3.628315 2.138067 2.400603 14 H 4.185507 2.590468 2.488613 3.673807 4.391025 15 H 3.508624 3.386130 4.039614 3.883598 4.835785 16 H 3.399232 3.844504 4.801299 3.374800 4.081356 17 H 4.040624 3.650441 4.412485 2.531589 2.497005 18 C 4.673585 2.714479 2.657203 3.046323 3.282579 19 H 4.902825 2.630872 2.159969 3.119198 3.171424 20 H 5.680416 3.779763 3.622679 4.159253 4.356857 21 C 4.686031 3.139419 3.418605 2.737612 2.682751 22 H 5.071124 3.396520 3.514621 2.811841 2.320961 23 H 5.622543 4.215414 4.478613 3.804936 3.716997 6 7 8 9 10 6 C 0.000000 7 C 2.276534 0.000000 8 O 1.221317 3.406215 0.000000 9 O 3.402890 1.220755 4.436599 0.000000 10 C 3.801881 2.879962 4.874659 3.431186 0.000000 11 C 3.426802 2.901406 4.308319 3.475712 1.390209 12 C 2.879680 3.364939 3.466175 4.232887 2.397516 13 C 2.786698 3.737389 3.326372 4.813135 2.717712 14 H 4.504601 3.030410 5.649578 3.207142 1.100727 15 H 3.953169 3.103292 4.773895 3.329783 2.169671 16 H 3.064949 3.843366 3.318298 4.634013 3.395767 17 H 2.886644 4.412070 3.025763 5.555685 3.809987 18 C 4.292416 3.900108 5.275285 4.647752 1.482694 19 H 4.528747 3.984531 5.576059 4.702044 2.139248 20 H 5.356060 4.862561 6.303574 5.472862 2.115576 21 C 3.894109 4.345271 4.606672 5.338668 2.518773 22 H 4.107286 4.761742 4.751421 5.825312 3.342703 23 H 4.825724 5.335665 5.407721 6.275581 3.194771 11 12 13 14 15 11 C 0.000000 12 C 1.397382 0.000000 13 C 2.392018 1.393513 0.000000 14 H 2.165009 3.395575 3.806240 0.000000 15 H 1.100429 2.167736 3.391936 2.507894 0.000000 16 H 2.170887 1.100187 2.175717 4.304375 2.501301 17 H 3.394225 2.167843 1.103184 4.889207 4.305672 18 C 2.499426 2.903432 2.524439 2.199071 3.478843 19 H 3.367222 3.799596 3.243670 2.495000 4.292581 20 H 3.040790 3.557044 3.318235 2.560571 3.878777 21 C 2.874891 2.488661 1.497927 3.510158 3.968304 22 H 3.860928 3.408712 2.166420 4.229278 4.960943 23 H 3.378732 2.920501 2.122685 4.152086 4.393314 16 17 18 19 20 16 H 0.000000 17 H 2.513818 0.000000 18 C 4.000721 3.514089 0.000000 19 H 4.893754 4.115143 1.122082 0.000000 20 H 4.599893 4.277213 1.125159 1.797327 0.000000 21 C 3.469607 2.223865 1.526091 2.183511 2.173647 22 H 4.325341 2.497358 2.183536 2.304640 2.849290 23 H 3.762576 2.638672 2.171383 2.956094 2.267971 21 22 23 21 C 0.000000 22 H 1.122536 0.000000 23 H 1.127294 1.803386 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 2.156049 -0.009533 0.225483 2 6 0 0.282482 0.710125 -1.033108 3 1 0 -0.129269 1.366254 -1.803282 4 6 0 0.264432 -0.692585 -1.027703 5 1 0 -0.155939 -1.328344 -1.812378 6 6 0 1.460710 -1.140767 -0.244926 7 6 0 1.473735 1.135722 -0.239157 8 8 0 1.937193 -2.226621 0.047479 9 8 0 1.968429 2.209839 0.063821 10 6 0 -1.350389 1.365273 0.276408 11 6 0 -0.872349 0.736901 1.420658 12 6 0 -0.819961 -0.659269 1.446006 13 6 0 -1.260246 -1.350609 0.319030 14 1 0 -1.228480 2.451646 0.147833 15 1 0 -0.401204 1.319099 2.226892 16 1 0 -0.299678 -1.179869 2.263742 17 1 0 -1.075991 -2.434518 0.228434 18 6 0 -2.391166 0.726281 -0.564338 19 1 0 -2.257672 1.039906 -1.633396 20 1 0 -3.388825 1.132856 -0.239754 21 6 0 -2.412056 -0.796221 -0.461849 22 1 0 -2.452700 -1.251795 -1.486977 23 1 0 -3.354750 -1.113813 0.068486 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2584162 0.8570082 0.6506733 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.5344142239 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\endo\JOH_endo_OST2_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 0.007344 -0.000399 -0.001036 Ang= 0.85 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.509197567143E-01 A.U. after 15 cycles NFock= 14 Conv=0.39D-08 -V/T= 0.9989 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 0.004020901 0.000347997 0.002939032 2 6 -0.004624363 0.004236476 -0.003229771 3 1 -0.000090542 0.000075631 -0.000181481 4 6 -0.006054948 -0.004542447 -0.001024655 5 1 0.000387921 -0.000445272 -0.001012049 6 6 0.001733084 -0.000124478 0.001189449 7 6 0.000505366 -0.000336725 0.000874046 8 8 0.001189776 0.001656785 0.000779745 9 8 0.001040797 -0.000451897 0.000398009 10 6 -0.004550077 0.000446723 -0.002404165 11 6 0.000377402 0.001624023 -0.001229301 12 6 0.000171714 -0.000747750 0.000784138 13 6 0.005418205 0.000741896 0.001699396 14 1 -0.000528638 0.001250293 -0.000583172 15 1 -0.000288420 0.000497326 -0.000046190 16 1 -0.000295930 -0.000288145 0.000116446 17 1 0.000703703 0.000762453 0.000108554 18 6 0.003828203 -0.004201840 0.002266823 19 1 0.000840914 -0.000454008 0.001134765 20 1 0.000946446 -0.000471439 -0.000272486 21 6 -0.002907708 -0.000087934 -0.001876493 22 1 -0.001094048 0.000524073 -0.001010728 23 1 -0.000729758 -0.000011741 0.000580088 ------------------------------------------------------------------- Cartesian Forces: Max 0.006054948 RMS 0.001982483 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006263191 RMS 0.001096677 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 33 35 36 39 43 47 48 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 --- -0.10058 0.00126 0.00256 0.00775 0.00929 Eigenvalues --- 0.01131 0.01293 0.01643 0.01769 0.02310 Eigenvalues --- 0.02489 0.02511 0.03195 0.03410 0.03525 Eigenvalues --- 0.04295 0.04443 0.04819 0.04902 0.05502 Eigenvalues --- 0.06767 0.06873 0.07246 0.07372 0.08138 Eigenvalues --- 0.08504 0.08872 0.09324 0.09906 0.10503 Eigenvalues --- 0.10913 0.12649 0.13401 0.15033 0.15745 Eigenvalues --- 0.15846 0.20481 0.22510 0.24979 0.27498 Eigenvalues --- 0.29396 0.31116 0.32286 0.35178 0.35582 Eigenvalues --- 0.35649 0.35736 0.35787 0.35849 0.36262 Eigenvalues --- 0.36443 0.37035 0.37210 0.37768 0.40197 Eigenvalues --- 0.42748 0.48042 0.51653 0.55998 0.58019 Eigenvalues --- 0.75822 1.10421 1.213741000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R6 R9 R4 D49 R12 1 0.57010 0.54510 -0.16627 -0.15356 -0.14637 D6 D68 R17 D8 D14 1 0.14207 0.12656 -0.12602 -0.11863 -0.11768 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07052 -0.00892 0.00085 -0.10058 2 R2 0.07086 0.00267 0.00075 0.00126 3 R3 -0.00088 -0.00680 -0.00035 0.00256 4 R4 0.00294 -0.16627 -0.00034 0.00775 5 R5 0.00063 -0.02683 0.00079 0.00929 6 R6 -0.48990 0.57010 -0.00026 0.01131 7 R7 -0.00101 -0.00652 -0.00007 0.01293 8 R8 -0.00107 -0.02693 0.00030 0.01643 9 R9 -0.42633 0.54510 -0.00013 0.01769 10 R10 -0.00267 -0.01340 0.00027 0.02310 11 R11 -0.00263 -0.01319 -0.00005 0.02489 12 R12 0.00613 -0.14637 -0.00041 0.02511 13 R13 -0.00175 -0.00357 0.00005 0.03195 14 R14 0.00765 -0.05322 0.00055 0.03410 15 R15 -0.10380 0.09231 0.00057 0.03525 16 R16 -0.00246 0.00423 -0.00029 0.04295 17 R17 0.01024 -0.12602 -0.00011 0.04443 18 R18 -0.00244 0.00600 0.00002 0.04819 19 R19 -0.00196 -0.00086 -0.00010 0.04902 20 R20 0.00720 -0.03296 0.00035 0.05502 21 R21 -0.00318 -0.00195 0.00061 0.06767 22 R22 -0.00365 0.00334 0.00012 0.06873 23 R23 -0.09805 -0.01712 -0.00001 0.07246 24 R24 -0.00322 0.00147 0.00025 0.07372 25 R25 -0.00382 0.00312 -0.00033 0.08138 26 A1 0.06437 -0.03090 0.00057 0.08504 27 A2 0.06487 0.03648 -0.00059 0.08872 28 A3 -0.15436 0.00177 0.00002 0.09324 29 A4 0.03452 -0.07277 0.00022 0.09906 30 A5 0.03798 0.02237 0.00099 0.10503 31 A6 0.01114 -0.01144 0.00015 0.10913 32 A7 0.04808 -0.04039 -0.00014 0.12649 33 A8 0.06587 0.03948 0.00043 0.13401 34 A9 0.04064 0.02519 0.00067 0.15033 35 A10 0.06575 -0.02581 0.00018 0.15745 36 A11 -0.16253 0.00207 0.00062 0.15846 37 A12 -0.00120 -0.06453 0.00048 0.20481 38 A13 0.02611 -0.03858 -0.00005 0.22510 39 A14 -0.07426 -0.00709 0.00020 0.24979 40 A15 0.07054 0.00034 -0.00038 0.27498 41 A16 0.00459 0.00679 -0.00142 0.29396 42 A17 -0.07224 -0.00880 -0.00714 0.31116 43 A18 0.07006 -0.00645 0.00653 0.32286 44 A19 0.00404 0.01552 -0.00096 0.35178 45 A20 0.01152 -0.04009 -0.00322 0.35582 46 A21 0.01994 -0.03217 -0.00065 0.35649 47 A22 0.01135 -0.04977 -0.00262 0.35736 48 A23 0.02222 0.01765 0.00099 0.35787 49 A24 -0.06763 0.02893 0.00043 0.35849 50 A25 0.03017 -0.00502 0.00248 0.36262 51 A26 0.02300 0.01825 0.00604 0.36443 52 A27 -0.00422 0.00837 0.00117 0.37035 53 A28 -0.01901 -0.03161 0.00224 0.37210 54 A29 0.02778 0.00941 0.00121 0.37768 55 A30 -0.02079 -0.02518 -0.00276 0.40197 56 A31 -0.00745 0.01262 0.00075 0.42748 57 A32 -0.01628 -0.03325 -0.00080 0.48042 58 A33 0.07511 -0.05331 -0.00108 0.51653 59 A34 -0.01697 -0.03885 0.00081 0.55998 60 A35 0.02260 0.02110 -0.00036 0.58019 61 A36 -0.07223 0.02585 -0.00122 0.75822 62 A37 0.03202 0.00532 0.00088 1.10421 63 A38 0.00095 0.00813 -0.00252 1.21374 64 A39 -0.00278 -0.01491 0.000001000.00000 65 A40 0.02118 0.01570 0.000001000.00000 66 A41 0.00154 0.00053 0.000001000.00000 67 A42 -0.01864 0.00120 0.000001000.00000 68 A43 -0.00311 -0.01217 0.000001000.00000 69 A44 0.02302 0.01486 0.000001000.00000 70 A45 -0.00446 0.00870 0.000001000.00000 71 A46 0.00161 -0.01003 0.000001000.00000 72 A47 -0.01716 0.00375 0.000001000.00000 73 A48 -0.00505 -0.01718 0.000001000.00000 74 A49 0.00138 -0.00212 0.000001000.00000 75 D1 -0.23518 0.04230 0.000001000.00000 76 D2 -0.13257 0.04774 0.000001000.00000 77 D3 0.23592 -0.03459 0.000001000.00000 78 D4 0.13554 -0.04956 0.000001000.00000 79 D5 0.00349 0.01192 0.000001000.00000 80 D6 -0.15763 0.14207 0.000001000.00000 81 D7 -0.08363 0.09880 0.000001000.00000 82 D8 0.16061 -0.11863 0.000001000.00000 83 D9 -0.00051 0.01152 0.000001000.00000 84 D10 0.07349 -0.03175 0.000001000.00000 85 D11 0.08636 -0.07767 0.000001000.00000 86 D12 -0.07476 0.05248 0.000001000.00000 87 D13 -0.00076 0.00921 0.000001000.00000 88 D14 -0.06786 -0.11768 0.000001000.00000 89 D15 0.06025 -0.09902 0.000001000.00000 90 D16 -0.14541 0.01363 0.000001000.00000 91 D17 -0.01729 0.03229 0.000001000.00000 92 D18 -0.10115 -0.00793 0.000001000.00000 93 D19 0.02696 0.01072 0.000001000.00000 94 D20 0.04327 0.01691 0.000001000.00000 95 D21 0.07301 0.01913 0.000001000.00000 96 D22 0.10859 0.00026 0.000001000.00000 97 D23 -0.03956 0.00571 0.000001000.00000 98 D24 -0.00981 0.00793 0.000001000.00000 99 D25 0.02577 -0.01093 0.000001000.00000 100 D26 -0.10402 0.00115 0.000001000.00000 101 D27 -0.07428 0.00337 0.000001000.00000 102 D28 -0.03869 -0.01550 0.000001000.00000 103 D29 0.14488 -0.03333 0.000001000.00000 104 D30 0.01523 -0.04014 0.000001000.00000 105 D31 0.07012 0.10141 0.000001000.00000 106 D32 -0.05953 0.09461 0.000001000.00000 107 D33 0.05166 0.00248 0.000001000.00000 108 D34 -0.07799 -0.00433 0.000001000.00000 109 D35 0.04209 -0.01051 0.000001000.00000 110 D36 0.00463 -0.01174 0.000001000.00000 111 D37 -0.03911 0.00105 0.000001000.00000 112 D38 -0.04621 -0.01916 0.000001000.00000 113 D39 -0.08367 -0.02039 0.000001000.00000 114 D40 -0.12741 -0.00760 0.000001000.00000 115 D41 0.11666 -0.00663 0.000001000.00000 116 D42 0.07921 -0.00785 0.000001000.00000 117 D43 0.03547 0.00494 0.000001000.00000 118 D44 0.02832 -0.03745 0.000001000.00000 119 D45 0.02498 -0.07535 0.000001000.00000 120 D46 -0.00772 0.02133 0.000001000.00000 121 D47 -0.01106 -0.01657 0.000001000.00000 122 D48 0.03681 -0.11566 0.000001000.00000 123 D49 0.03347 -0.15356 0.000001000.00000 124 D50 -0.01691 0.01210 0.000001000.00000 125 D51 -0.01771 0.01536 0.000001000.00000 126 D52 -0.02529 0.03125 0.000001000.00000 127 D53 -0.02747 0.08547 0.000001000.00000 128 D54 -0.02826 0.08873 0.000001000.00000 129 D55 -0.03584 0.10461 0.000001000.00000 130 D56 0.01565 -0.04984 0.000001000.00000 131 D57 0.01485 -0.04658 0.000001000.00000 132 D58 0.00727 -0.03070 0.000001000.00000 133 D59 0.00366 0.00853 0.000001000.00000 134 D60 -0.00002 -0.01116 0.000001000.00000 135 D61 0.00560 0.04234 0.000001000.00000 136 D62 0.00191 0.02265 0.000001000.00000 137 D63 -0.07921 0.04446 0.000001000.00000 138 D64 0.00595 -0.03390 0.000001000.00000 139 D65 -0.03225 0.10294 0.000001000.00000 140 D66 -0.07420 0.06809 0.000001000.00000 141 D67 0.01096 -0.01027 0.000001000.00000 142 D68 -0.02724 0.12656 0.000001000.00000 143 D69 0.06961 -0.04781 0.000001000.00000 144 D70 0.06072 -0.02499 0.000001000.00000 145 D71 0.06095 -0.02866 0.000001000.00000 146 D72 0.02441 -0.10330 0.000001000.00000 147 D73 0.01552 -0.08048 0.000001000.00000 148 D74 0.01575 -0.08414 0.000001000.00000 149 D75 -0.01367 0.03260 0.000001000.00000 150 D76 -0.02256 0.05541 0.000001000.00000 151 D77 -0.02234 0.05175 0.000001000.00000 152 D78 0.00190 -0.00009 0.000001000.00000 153 D79 0.00399 -0.02541 0.000001000.00000 154 D80 0.01496 -0.01501 0.000001000.00000 155 D81 0.00428 0.02297 0.000001000.00000 156 D82 0.00638 -0.00235 0.000001000.00000 157 D83 0.01735 0.00805 0.000001000.00000 158 D84 -0.00629 0.01723 0.000001000.00000 159 D85 -0.00420 -0.00810 0.000001000.00000 160 D86 0.00677 0.00230 0.000001000.00000 RFO step: Lambda0=7.146883600D-06 Lambda=-9.70011545D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02824030 RMS(Int)= 0.00056224 Iteration 2 RMS(Cart)= 0.00063286 RMS(Int)= 0.00015760 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00015760 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66208 -0.00129 0.00000 -0.00052 -0.00048 2.66160 R2 2.66783 -0.00181 0.00000 -0.00463 -0.00457 2.66326 R3 2.06423 -0.00011 0.00000 0.00090 0.00090 2.06513 R4 2.65098 0.00331 0.00000 0.01135 0.01114 2.66212 R5 2.82233 -0.00479 0.00000 -0.00943 -0.00944 2.81289 R6 4.14463 0.00027 0.00000 -0.04553 -0.04561 4.09902 R7 2.06717 -0.00034 0.00000 -0.00164 -0.00164 2.06553 R8 2.83124 -0.00589 0.00000 -0.01718 -0.01721 2.81403 R9 4.04036 0.00137 0.00000 0.03673 0.03672 4.07709 R10 2.30795 -0.00211 0.00000 -0.00149 -0.00149 2.30646 R11 2.30689 -0.00094 0.00000 -0.00057 -0.00057 2.30632 R12 2.62711 -0.00022 0.00000 0.00408 0.00419 2.63130 R13 2.08007 0.00125 0.00000 0.00318 0.00318 2.08325 R14 2.80189 0.00626 0.00000 0.01708 0.01707 2.81895 R15 2.64067 0.00130 0.00000 0.00065 0.00085 2.64152 R16 2.07951 0.00041 0.00000 0.00060 0.00060 2.08011 R17 2.63336 0.00030 0.00000 -0.00057 -0.00049 2.63287 R18 2.07905 0.00018 0.00000 0.00068 0.00068 2.07973 R19 2.08472 -0.00084 0.00000 -0.00192 -0.00192 2.08280 R20 2.83067 -0.00465 0.00000 -0.01507 -0.01510 2.81557 R21 2.12043 0.00081 0.00000 0.00131 0.00131 2.12174 R22 2.12624 0.00072 0.00000 0.00166 0.00166 2.12791 R23 2.88389 -0.00213 0.00000 -0.00675 -0.00681 2.87708 R24 2.12129 -0.00116 0.00000 -0.00126 -0.00126 2.12003 R25 2.13028 -0.00088 0.00000 -0.00203 -0.00203 2.12825 A1 1.87861 0.00239 0.00000 0.00646 0.00645 1.88506 A2 2.21239 -0.00027 0.00000 -0.00646 -0.00656 2.20583 A3 2.09937 -0.00018 0.00000 -0.00021 -0.00023 2.09914 A4 1.53170 0.00024 0.00000 0.00991 0.01001 1.54171 A5 1.86832 0.00050 0.00000 -0.00034 -0.00033 1.86799 A6 1.86169 -0.00041 0.00000 0.00859 0.00836 1.87004 A7 1.76329 0.00001 0.00000 -0.00520 -0.00504 1.75825 A8 2.19360 0.00047 0.00000 0.00783 0.00759 2.20119 A9 1.86591 -0.00010 0.00000 0.00135 0.00139 1.86730 A10 1.89583 -0.00043 0.00000 -0.01072 -0.01089 1.88494 A11 2.10338 -0.00018 0.00000 -0.00036 -0.00032 2.10306 A12 1.56972 -0.00047 0.00000 -0.01843 -0.01832 1.55140 A13 1.71958 0.00057 0.00000 0.01451 0.01461 1.73419 A14 1.90537 -0.00104 0.00000 -0.00289 -0.00299 1.90238 A15 2.02800 0.00118 0.00000 0.00153 0.00158 2.02957 A16 2.34979 -0.00014 0.00000 0.00137 0.00142 2.35120 A17 1.90634 -0.00175 0.00000 -0.00427 -0.00433 1.90202 A18 2.02222 0.00169 0.00000 0.00598 0.00600 2.02821 A19 2.35448 0.00007 0.00000 -0.00159 -0.00157 2.35291 A20 1.67138 0.00069 0.00000 0.01249 0.01270 1.68408 A21 1.71390 -0.00028 0.00000 -0.00108 -0.00113 1.71277 A22 1.62613 -0.00023 0.00000 0.02055 0.02053 1.64666 A23 2.09921 -0.00036 0.00000 -0.00482 -0.00485 2.09436 A24 2.10982 -0.00076 0.00000 -0.01078 -0.01135 2.09847 A25 2.02290 0.00105 0.00000 0.00467 0.00467 2.02757 A26 2.07080 -0.00105 0.00000 -0.00625 -0.00640 2.06439 A27 2.10728 0.00008 0.00000 -0.00028 -0.00022 2.10706 A28 2.09355 0.00096 0.00000 0.00566 0.00572 2.09927 A29 2.05914 0.00066 0.00000 0.00352 0.00335 2.06250 A30 2.09901 -0.00007 0.00000 0.00113 0.00121 2.10022 A31 2.11269 -0.00057 0.00000 -0.00444 -0.00435 2.10834 A32 1.70259 -0.00026 0.00000 -0.01166 -0.01152 1.69107 A33 1.70274 -0.00013 0.00000 0.00429 0.00419 1.70693 A34 1.67706 0.00043 0.00000 -0.01242 -0.01231 1.66475 A35 2.09565 0.00003 0.00000 -0.00030 -0.00023 2.09542 A36 2.07251 0.00051 0.00000 0.01421 0.01376 2.08627 A37 2.03673 -0.00056 0.00000 -0.00563 -0.00549 2.03123 A38 1.91376 0.00094 0.00000 0.00592 0.00619 1.91995 A39 1.87874 0.00088 0.00000 0.00018 0.00043 1.87917 A40 1.98393 -0.00101 0.00000 -0.00072 -0.00160 1.98233 A41 1.85390 -0.00019 0.00000 0.00188 0.00173 1.85563 A42 1.92246 -0.00030 0.00000 -0.00452 -0.00420 1.91826 A43 1.90603 -0.00024 0.00000 -0.00250 -0.00229 1.90373 A44 1.97547 0.00178 0.00000 0.00705 0.00615 1.98162 A45 1.93233 -0.00083 0.00000 -0.00855 -0.00826 1.92407 A46 1.86868 -0.00066 0.00000 0.00301 0.00324 1.87192 A47 1.92203 -0.00041 0.00000 -0.00245 -0.00208 1.91995 A48 1.90087 -0.00043 0.00000 0.00183 0.00196 1.90283 A49 1.85981 0.00046 0.00000 -0.00100 -0.00113 1.85869 D1 -0.01740 0.00013 0.00000 0.01076 0.01080 -0.00660 D2 3.11709 0.00018 0.00000 0.01117 0.01123 3.12832 D3 0.00821 -0.00010 0.00000 -0.00276 -0.00277 0.00544 D4 -3.11799 -0.00023 0.00000 -0.00941 -0.00945 -3.12744 D5 0.01843 -0.00016 0.00000 -0.01873 -0.01875 -0.00032 D6 2.64786 0.00014 0.00000 -0.00198 -0.00187 2.64599 D7 -1.79535 0.00057 0.00000 0.01065 0.01078 -1.78457 D8 -2.64418 -0.00025 0.00000 -0.00389 -0.00398 -2.64817 D9 -0.01475 0.00005 0.00000 0.01287 0.01289 -0.00186 D10 1.82522 0.00048 0.00000 0.02549 0.02554 1.85076 D11 1.76281 -0.00029 0.00000 -0.00148 -0.00166 1.76115 D12 -1.89094 0.00001 0.00000 0.01528 0.01521 -1.87572 D13 -0.05097 0.00044 0.00000 0.02791 0.02786 -0.02311 D14 -2.69513 -0.00002 0.00000 0.00893 0.00899 -2.68615 D15 0.42691 0.00015 0.00000 0.01746 0.01752 0.44443 D16 0.00464 0.00002 0.00000 -0.00682 -0.00677 -0.00213 D17 3.12669 0.00019 0.00000 0.00171 0.00176 3.12844 D18 1.94949 -0.00027 0.00000 0.00038 0.00024 1.94973 D19 -1.21165 -0.00010 0.00000 0.00891 0.00877 -1.20288 D20 -3.00828 0.00008 0.00000 -0.02162 -0.02160 -3.02988 D21 -0.88300 -0.00019 0.00000 -0.02392 -0.02387 -0.90688 D22 1.15459 0.00080 0.00000 -0.01541 -0.01528 1.13931 D23 1.04365 0.00035 0.00000 -0.01981 -0.01982 1.02382 D24 -3.11427 0.00008 0.00000 -0.02210 -0.02209 -3.13636 D25 -1.07668 0.00107 0.00000 -0.01360 -0.01350 -1.09017 D26 -0.90629 -0.00006 0.00000 -0.02018 -0.02017 -0.92646 D27 1.21899 -0.00032 0.00000 -0.02248 -0.02245 1.19654 D28 -3.02661 0.00066 0.00000 -0.01397 -0.01385 -3.04046 D29 0.02043 -0.00015 0.00000 -0.01519 -0.01516 0.00527 D30 -3.11220 -0.00023 0.00000 -0.01572 -0.01570 -3.12791 D31 2.68173 0.00036 0.00000 0.00337 0.00333 2.68505 D32 -0.45090 0.00028 0.00000 0.00285 0.00278 -0.44812 D33 -1.94348 0.00011 0.00000 -0.00964 -0.00951 -1.95298 D34 1.20708 0.00003 0.00000 -0.01016 -0.01005 1.19703 D35 -0.95973 -0.00018 0.00000 -0.02486 -0.02476 -0.98449 D36 -3.08618 -0.00012 0.00000 -0.02279 -0.02276 -3.10894 D37 1.13701 0.00039 0.00000 -0.01526 -0.01537 1.12164 D38 3.09004 -0.00038 0.00000 -0.02271 -0.02276 3.06728 D39 0.96359 -0.00032 0.00000 -0.02064 -0.02076 0.94283 D40 -1.09640 0.00019 0.00000 -0.01311 -0.01337 -1.10978 D41 0.98026 -0.00017 0.00000 -0.02042 -0.02039 0.95987 D42 -1.14619 -0.00011 0.00000 -0.01835 -0.01839 -1.16459 D43 3.07700 0.00040 0.00000 -0.01082 -0.01100 3.06599 D44 -1.14119 -0.00043 0.00000 -0.00736 -0.00728 -1.14848 D45 1.83753 -0.00032 0.00000 -0.01299 -0.01292 1.82461 D46 -2.93883 -0.00044 0.00000 -0.01271 -0.01264 -2.95147 D47 0.03989 -0.00033 0.00000 -0.01834 -0.01828 0.02162 D48 0.55506 -0.00041 0.00000 0.02264 0.02247 0.57753 D49 -2.74940 -0.00031 0.00000 0.01701 0.01683 -2.73257 D50 -0.88906 0.00060 0.00000 -0.03957 -0.03957 -0.92863 D51 -2.89863 -0.00014 0.00000 -0.04496 -0.04510 -2.94372 D52 1.27116 0.00019 0.00000 -0.04148 -0.04149 1.22967 D53 -2.61074 0.00005 0.00000 -0.06526 -0.06511 -2.67585 D54 1.66288 -0.00070 0.00000 -0.07065 -0.07064 1.59224 D55 -0.45052 -0.00036 0.00000 -0.06717 -0.06703 -0.51755 D56 0.86851 0.00032 0.00000 -0.02972 -0.02961 0.83890 D57 -1.14106 -0.00042 0.00000 -0.03511 -0.03514 -1.17619 D58 3.02873 -0.00008 0.00000 -0.03162 -0.03153 2.99720 D59 -0.00685 -0.00030 0.00000 -0.00048 -0.00053 -0.00738 D60 2.96842 -0.00018 0.00000 0.00050 0.00046 2.96887 D61 -2.98689 -0.00033 0.00000 0.00565 0.00564 -2.98125 D62 -0.01162 -0.00021 0.00000 0.00664 0.00662 -0.00500 D63 1.15471 0.00046 0.00000 -0.00240 -0.00247 1.15224 D64 2.95769 0.00016 0.00000 -0.00470 -0.00475 2.95294 D65 -0.61209 -0.00001 0.00000 0.01545 0.01550 -0.59659 D66 -1.81919 0.00029 0.00000 -0.00396 -0.00403 -1.82321 D67 -0.01621 -0.00001 0.00000 -0.00626 -0.00631 -0.02252 D68 2.69720 -0.00018 0.00000 0.01389 0.01395 2.71115 D69 -1.11680 -0.00023 0.00000 -0.04134 -0.04140 -1.15820 D70 1.05094 -0.00008 0.00000 -0.04593 -0.04597 1.00497 D71 3.07161 -0.00034 0.00000 -0.04988 -0.04980 3.02181 D72 0.66480 -0.00017 0.00000 -0.05893 -0.05910 0.60570 D73 2.83254 -0.00002 0.00000 -0.06352 -0.06367 2.76887 D74 -1.42998 -0.00027 0.00000 -0.06748 -0.06750 -1.49748 D75 -2.89072 -0.00020 0.00000 -0.03838 -0.03851 -2.92923 D76 -0.72297 -0.00005 0.00000 -0.04297 -0.04308 -0.76606 D77 1.29769 -0.00030 0.00000 -0.04692 -0.04691 1.25078 D78 -0.13771 0.00026 0.00000 0.08009 0.08010 -0.05762 D79 -2.31106 0.00035 0.00000 0.08801 0.08804 -2.22302 D80 1.93859 0.00027 0.00000 0.08954 0.08944 2.02802 D81 2.01778 0.00052 0.00000 0.08386 0.08383 2.10161 D82 -0.15557 0.00061 0.00000 0.09179 0.09177 -0.06380 D83 -2.18911 0.00053 0.00000 0.09331 0.09317 -2.09593 D84 -2.23577 -0.00001 0.00000 0.08211 0.08222 -2.15355 D85 1.87407 0.00007 0.00000 0.09003 0.09016 1.96423 D86 -0.15947 0.00000 0.00000 0.09156 0.09156 -0.06791 Item Value Threshold Converged? Maximum Force 0.006263 0.000450 NO RMS Force 0.001097 0.000300 NO Maximum Displacement 0.136492 0.001800 NO RMS Displacement 0.028224 0.001200 NO Predicted change in Energy=-5.482224D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.078994 -0.062882 -0.402196 2 6 0 -0.266335 0.700881 0.900587 3 1 0 0.103304 1.359249 1.690635 4 6 0 -0.215841 -0.706932 0.894209 5 1 0 0.201793 -1.340238 1.681117 6 6 0 -1.365191 -1.179817 0.073931 7 6 0 -1.444667 1.098510 0.082597 8 8 0 -1.797787 -2.274902 -0.247532 9 8 0 -1.954686 2.162025 -0.230971 10 6 0 1.354820 1.404599 -0.357057 11 6 0 0.947034 0.753633 -1.518437 12 6 0 0.968849 -0.643909 -1.536806 13 6 0 1.406380 -1.310029 -0.393999 14 1 0 1.182309 2.487392 -0.242586 15 1 0 0.469660 1.312084 -2.338124 16 1 0 0.505033 -1.196154 -2.368133 17 1 0 1.271036 -2.400195 -0.304569 18 6 0 2.425452 0.814920 0.498087 19 1 0 2.298589 1.154113 1.560857 20 1 0 3.411000 1.232354 0.148219 21 6 0 2.481131 -0.705526 0.442302 22 1 0 2.449452 -1.129088 1.480658 23 1 0 3.466975 -1.020734 -0.001688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.359304 0.000000 3 H 3.341380 1.092820 0.000000 4 C 2.359408 1.408733 2.237242 0.000000 5 H 3.342727 2.234846 2.701300 1.093032 0.000000 6 C 1.408459 2.329779 3.349189 1.489121 2.250382 7 C 1.409336 1.488517 2.247216 2.329881 3.348669 8 O 2.235181 3.538193 4.536264 2.502930 2.931144 9 O 2.234945 2.503177 2.927856 3.538435 4.535673 10 C 3.734517 2.169108 2.400290 2.913968 3.608013 11 C 3.327092 2.706792 3.372950 3.050638 3.895745 12 C 3.303677 3.045493 3.895919 2.705050 3.380574 13 C 3.701794 2.918508 3.628877 2.157501 2.399594 14 H 4.143123 2.568469 2.484814 3.667537 4.394632 15 H 3.483387 3.377056 4.045657 3.872249 4.822952 16 H 3.438955 3.857237 4.813010 3.376666 4.063144 17 H 4.085984 3.665048 4.413372 2.552452 2.491935 18 C 4.676653 2.724101 2.666615 3.073983 3.314954 19 H 4.949534 2.687044 2.208664 3.198479 3.260797 20 H 5.667506 3.790951 3.651849 4.179869 4.389421 21 C 4.681977 3.120348 3.387579 2.734571 2.670749 22 H 5.018841 3.325773 3.426416 2.761509 2.266438 23 H 5.642310 4.208998 4.454499 3.803188 3.687185 6 7 8 9 10 6 C 0.000000 7 C 2.279729 0.000000 8 O 1.220528 3.407872 0.000000 9 O 3.407107 1.220454 4.439731 0.000000 10 C 3.776694 2.850283 4.846613 3.397414 0.000000 11 C 3.408850 2.898704 4.280336 3.472912 1.392426 12 C 2.886073 3.388739 3.460729 4.257409 2.395239 13 C 2.813809 3.762535 3.349496 4.835132 2.715369 14 H 4.476423 2.989270 5.617868 3.153844 1.102408 15 H 3.923552 3.093566 4.730578 3.322641 2.171795 16 H 3.075985 3.882382 3.311138 4.679214 3.395656 17 H 2.929552 4.445882 3.071909 5.587893 3.806078 18 C 4.304400 3.902675 5.285707 4.640240 1.491726 19 H 4.591455 4.024960 5.639921 4.724075 2.152171 20 H 5.351270 4.857954 6.291974 5.458815 2.124347 21 C 3.892922 4.335415 4.609550 5.324718 2.521940 22 H 4.066074 4.699035 4.726370 5.758258 3.315870 23 H 4.835375 5.350002 5.417666 6.291020 3.235696 11 12 13 14 15 11 C 0.000000 12 C 1.397833 0.000000 13 C 2.394589 1.393253 0.000000 14 H 2.165426 3.394940 3.807038 0.000000 15 H 1.100746 2.171914 3.395960 2.506092 0.000000 16 H 2.172330 1.100547 2.173154 4.306409 2.508667 17 H 3.394861 2.166625 1.102170 4.888785 4.307965 18 C 2.501169 2.896664 2.519867 2.211598 3.480860 19 H 3.386611 3.820550 3.269479 2.505218 4.309523 20 H 3.012979 3.510523 3.282714 2.587453 3.852239 21 C 2.885671 2.491518 1.489938 3.514361 3.980897 22 H 3.846618 3.395979 2.152924 4.201684 4.945907 23 H 3.434968 2.956216 2.117464 4.193409 4.459246 16 17 18 19 20 16 H 0.000000 17 H 2.508938 0.000000 18 C 3.993450 3.509116 0.000000 19 H 4.917068 4.143523 1.122776 0.000000 20 H 4.546902 4.240268 1.126039 1.799757 0.000000 21 C 3.470479 2.212250 1.522487 2.177784 2.169452 22 H 4.312593 2.488255 2.178345 2.289585 2.876869 23 H 3.795251 2.610900 2.168910 2.921752 2.258763 21 22 23 21 C 0.000000 22 H 1.121869 0.000000 23 H 1.126221 1.801234 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 2.156400 -0.015830 0.216166 2 6 0 0.286156 0.711056 -1.024855 3 1 0 -0.123766 1.365068 -1.798476 4 6 0 0.270475 -0.697588 -1.026934 5 1 0 -0.155584 -1.336036 -1.805122 6 6 0 1.455879 -1.147058 -0.245734 7 6 0 1.479069 1.132548 -0.240646 8 8 0 1.924963 -2.233111 0.054498 9 8 0 1.972256 2.206357 0.064657 10 6 0 -1.312175 1.366410 0.286967 11 6 0 -0.852849 0.718386 1.430616 12 6 0 -0.839755 -0.679356 1.439714 13 6 0 -1.295882 -1.348842 0.306183 14 1 0 -1.169928 2.453848 0.174948 15 1 0 -0.364244 1.283276 2.239199 16 1 0 -0.337060 -1.225209 2.252455 17 1 0 -1.136630 -2.434732 0.204892 18 6 0 -2.393903 0.755834 -0.539052 19 1 0 -2.308294 1.104803 -1.602780 20 1 0 -3.378129 1.146502 -0.156115 21 6 0 -2.410473 -0.765848 -0.492390 22 1 0 -2.400488 -1.181897 -1.534213 23 1 0 -3.374094 -1.108188 -0.020575 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578279 0.8579388 0.6507405 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6029668942 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\endo\JOH_endo_OST2_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 -0.003882 0.000249 0.003340 Ang= -0.59 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.514452993603E-01 A.U. after 14 cycles NFock= 13 Conv=0.74D-08 -V/T= 0.9989 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 -0.000356248 0.000178677 -0.000377158 2 6 0.000372704 -0.000365786 0.000249864 3 1 0.000151478 -0.000202555 0.000134326 4 6 -0.000120208 0.000535535 0.000510935 5 1 0.000247680 0.000105892 -0.000070375 6 6 -0.000027283 0.000122009 0.000094256 7 6 -0.000074086 -0.000365430 -0.000315977 8 8 -0.000192046 -0.000135997 -0.000050144 9 8 -0.000084335 0.000076655 -0.000023967 10 6 0.000355982 -0.000397424 0.000710267 11 6 0.000237385 -0.000326114 0.000010353 12 6 0.000018220 0.000408601 -0.000205360 13 6 -0.000041216 -0.000006769 -0.000507182 14 1 0.000030097 -0.000107188 -0.000016757 15 1 -0.000011094 -0.000016547 0.000089686 16 1 -0.000148779 0.000002266 0.000071938 17 1 0.000069997 -0.000149664 -0.000115504 18 6 -0.000404315 0.000653815 -0.000408498 19 1 0.000046292 0.000087893 -0.000099895 20 1 -0.000181860 -0.000002692 -0.000243513 21 6 0.000168716 0.000014094 0.000219827 22 1 -0.000238631 0.000012584 0.000204939 23 1 0.000181551 -0.000121854 0.000137939 ------------------------------------------------------------------- Cartesian Forces: Max 0.000710267 RMS 0.000250082 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000936792 RMS 0.000141616 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 13 32 33 36 39 41 42 43 44 45 46 47 48 49 50 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 --- -0.09986 0.00096 0.00327 0.00817 0.00874 Eigenvalues --- 0.01194 0.01292 0.01641 0.01774 0.02332 Eigenvalues --- 0.02469 0.02526 0.03222 0.03423 0.03546 Eigenvalues --- 0.04305 0.04448 0.04806 0.04902 0.05458 Eigenvalues --- 0.06726 0.06859 0.07268 0.07329 0.08162 Eigenvalues --- 0.08511 0.08851 0.09322 0.09893 0.10511 Eigenvalues --- 0.10904 0.12630 0.13401 0.15044 0.15740 Eigenvalues --- 0.15838 0.20530 0.22521 0.24981 0.27508 Eigenvalues --- 0.29409 0.31275 0.32493 0.35179 0.35610 Eigenvalues --- 0.35655 0.35770 0.35795 0.35852 0.36287 Eigenvalues --- 0.36629 0.37046 0.37230 0.37818 0.40354 Eigenvalues --- 0.42881 0.48098 0.51688 0.56065 0.58049 Eigenvalues --- 0.75817 1.10427 1.213891000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R6 R9 R4 D49 R12 1 0.56548 0.55050 -0.16646 -0.15047 -0.14699 D6 R17 D68 D8 D48 1 0.14083 -0.12635 0.12268 -0.11673 -0.11621 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07049 -0.00910 0.00019 -0.09986 2 R2 0.07058 0.00269 0.00044 0.00096 3 R3 -0.00093 -0.00676 -0.00023 0.00327 4 R4 0.00262 -0.16646 0.00006 0.00817 5 R5 0.00078 -0.02709 0.00012 0.00874 6 R6 -0.48899 0.56548 0.00018 0.01194 7 R7 -0.00095 -0.00674 -0.00008 0.01292 8 R8 0.00016 -0.02779 0.00009 0.01641 9 R9 -0.42738 0.55050 0.00000 0.01774 10 R10 -0.00263 -0.01329 0.00002 0.02332 11 R11 -0.00263 -0.01312 0.00003 0.02469 12 R12 0.00638 -0.14699 0.00002 0.02526 13 R13 -0.00191 -0.00354 -0.00014 0.03222 14 R14 0.00591 -0.05178 -0.00012 0.03423 15 R15 -0.10355 0.09256 -0.00016 0.03546 16 R16 -0.00252 0.00422 0.00003 0.04305 17 R17 0.01028 -0.12635 0.00006 0.04448 18 R18 -0.00250 0.00586 -0.00002 0.04806 19 R19 -0.00189 -0.00116 0.00004 0.04902 20 R20 0.00886 -0.03499 0.00010 0.05458 21 R21 -0.00327 -0.00191 0.00021 0.06726 22 R22 -0.00376 0.00344 0.00003 0.06859 23 R23 -0.09763 -0.01720 0.00007 0.07268 24 R24 -0.00320 0.00125 0.00003 0.07329 25 R25 -0.00377 0.00285 0.00004 0.08162 26 A1 0.06467 -0.03059 0.00005 0.08511 27 A2 0.06357 0.03912 0.00012 0.08851 28 A3 -0.15499 -0.00055 0.00003 0.09322 29 A4 0.03481 -0.07367 -0.00008 0.09893 30 A5 0.03859 0.02265 -0.00004 0.10511 31 A6 0.01031 -0.01201 0.00005 0.10904 32 A7 0.04700 -0.03619 0.00009 0.12630 33 A8 0.06751 0.04001 0.00002 0.13401 34 A9 0.04037 0.02548 -0.00009 0.15044 35 A10 0.06604 -0.02454 -0.00001 0.15740 36 A11 -0.16224 -0.00060 -0.00005 0.15838 37 A12 0.00003 -0.06467 -0.00010 0.20530 38 A13 0.02635 -0.04085 -0.00013 0.22521 39 A14 -0.07314 -0.00768 0.00007 0.24981 40 A15 0.06997 0.00108 -0.00001 0.27508 41 A16 0.00398 0.00663 0.00020 0.29409 42 A17 -0.07214 -0.00951 0.00064 0.31275 43 A18 0.06958 -0.00571 -0.00082 0.32493 44 A19 0.00361 0.01541 0.00009 0.35179 45 A20 0.01218 -0.04024 0.00026 0.35610 46 A21 0.01985 -0.03365 0.00012 0.35655 47 A22 0.01028 -0.04863 -0.00023 0.35770 48 A23 0.02153 0.01975 -0.00020 0.35795 49 A24 -0.06754 0.03041 0.00011 0.35852 50 A25 0.02960 -0.00416 -0.00006 0.36287 51 A26 0.02353 0.01755 -0.00089 0.36629 52 A27 -0.00444 0.00957 -0.00025 0.37046 53 A28 -0.01931 -0.03177 -0.00013 0.37230 54 A29 0.02753 0.01038 -0.00012 0.37818 55 A30 -0.02078 -0.02575 0.00032 0.40354 56 A31 -0.00713 0.01297 -0.00026 0.42881 57 A32 -0.01598 -0.03399 0.00028 0.48098 58 A33 0.07471 -0.05242 0.00009 0.51688 59 A34 -0.01541 -0.04192 -0.00033 0.56065 60 A35 0.02369 0.02044 -0.00018 0.58049 61 A36 -0.07371 0.02511 -0.00011 0.75817 62 A37 0.03272 0.00519 -0.00007 1.10427 63 A38 0.00029 0.00734 0.00021 1.21389 64 A39 -0.00189 -0.01463 0.000001000.00000 65 A40 0.02051 0.01751 0.000001000.00000 66 A41 0.00132 0.00050 0.000001000.00000 67 A42 -0.01797 0.00029 0.000001000.00000 68 A43 -0.00309 -0.01265 0.000001000.00000 69 A44 0.02382 0.01349 0.000001000.00000 70 A45 -0.00378 0.00935 0.000001000.00000 71 A46 0.00039 -0.01021 0.000001000.00000 72 A47 -0.01756 0.00441 0.000001000.00000 73 A48 -0.00534 -0.01640 0.000001000.00000 74 A49 0.00164 -0.00246 0.000001000.00000 75 D1 -0.23626 0.05134 0.000001000.00000 76 D2 -0.13392 0.05533 0.000001000.00000 77 D3 0.23579 -0.04178 0.000001000.00000 78 D4 0.13523 -0.06052 0.000001000.00000 79 D5 0.00359 0.00893 0.000001000.00000 80 D6 -0.15774 0.14083 0.000001000.00000 81 D7 -0.08353 0.09546 0.000001000.00000 82 D8 0.16045 -0.11673 0.000001000.00000 83 D9 -0.00088 0.01517 0.000001000.00000 84 D10 0.07333 -0.03020 0.000001000.00000 85 D11 0.08703 -0.08043 0.000001000.00000 86 D12 -0.07430 0.05147 0.000001000.00000 87 D13 -0.00010 0.00610 0.000001000.00000 88 D14 -0.06835 -0.11365 0.000001000.00000 89 D15 0.05917 -0.09015 0.000001000.00000 90 D16 -0.14425 0.01568 0.000001000.00000 91 D17 -0.01673 0.03918 0.000001000.00000 92 D18 -0.10126 -0.00477 0.000001000.00000 93 D19 0.02626 0.01873 0.000001000.00000 94 D20 0.04461 0.01836 0.000001000.00000 95 D21 0.07417 0.02175 0.000001000.00000 96 D22 0.10965 0.00242 0.000001000.00000 97 D23 -0.03802 0.00617 0.000001000.00000 98 D24 -0.00846 0.00956 0.000001000.00000 99 D25 0.02702 -0.00977 0.000001000.00000 100 D26 -0.10287 0.00003 0.000001000.00000 101 D27 -0.07331 0.00341 0.000001000.00000 102 D28 -0.03783 -0.01592 0.000001000.00000 103 D29 0.14564 -0.04134 0.000001000.00000 104 D30 0.01626 -0.04632 0.000001000.00000 105 D31 0.06907 0.09489 0.000001000.00000 106 D32 -0.06031 0.08991 0.000001000.00000 107 D33 0.05106 -0.00611 0.000001000.00000 108 D34 -0.07832 -0.01110 0.000001000.00000 109 D35 0.04309 -0.00915 0.000001000.00000 110 D36 0.00541 -0.01040 0.000001000.00000 111 D37 -0.03828 0.00215 0.000001000.00000 112 D38 -0.04461 -0.02097 0.000001000.00000 113 D39 -0.08229 -0.02222 0.000001000.00000 114 D40 -0.12598 -0.00967 0.000001000.00000 115 D41 0.11828 -0.00562 0.000001000.00000 116 D42 0.08060 -0.00687 0.000001000.00000 117 D43 0.03691 0.00568 0.000001000.00000 118 D44 0.02950 -0.04086 0.000001000.00000 119 D45 0.02621 -0.07513 0.000001000.00000 120 D46 -0.00697 0.01887 0.000001000.00000 121 D47 -0.01026 -0.01540 0.000001000.00000 122 D48 0.03506 -0.11621 0.000001000.00000 123 D49 0.03177 -0.15047 0.000001000.00000 124 D50 -0.01555 0.01420 0.000001000.00000 125 D51 -0.01622 0.01786 0.000001000.00000 126 D52 -0.02396 0.03297 0.000001000.00000 127 D53 -0.02381 0.08528 0.000001000.00000 128 D54 -0.02448 0.08894 0.000001000.00000 129 D55 -0.03223 0.10404 0.000001000.00000 130 D56 0.01734 -0.04959 0.000001000.00000 131 D57 0.01667 -0.04593 0.000001000.00000 132 D58 0.00893 -0.03083 0.000001000.00000 133 D59 0.00284 0.00989 0.000001000.00000 134 D60 -0.00034 -0.00500 0.000001000.00000 135 D61 0.00465 0.03989 0.000001000.00000 136 D62 0.00147 0.02500 0.000001000.00000 137 D63 -0.07796 0.04014 0.000001000.00000 138 D64 0.00671 -0.03780 0.000001000.00000 139 D65 -0.03379 0.10390 0.000001000.00000 140 D66 -0.07344 0.05892 0.000001000.00000 141 D67 0.01123 -0.01901 0.000001000.00000 142 D68 -0.02927 0.12268 0.000001000.00000 143 D69 0.07097 -0.04580 0.000001000.00000 144 D70 0.06249 -0.02280 0.000001000.00000 145 D71 0.06269 -0.02654 0.000001000.00000 146 D72 0.02788 -0.10528 0.000001000.00000 147 D73 0.01940 -0.08228 0.000001000.00000 148 D74 0.01960 -0.08602 0.000001000.00000 149 D75 -0.01206 0.03462 0.000001000.00000 150 D76 -0.02054 0.05761 0.000001000.00000 151 D77 -0.02034 0.05387 0.000001000.00000 152 D78 -0.00028 0.00152 0.000001000.00000 153 D79 0.00076 -0.02409 0.000001000.00000 154 D80 0.01181 -0.01414 0.000001000.00000 155 D81 0.00123 0.02410 0.000001000.00000 156 D82 0.00227 -0.00151 0.000001000.00000 157 D83 0.01332 0.00844 0.000001000.00000 158 D84 -0.00908 0.01761 0.000001000.00000 159 D85 -0.00804 -0.00800 0.000001000.00000 160 D86 0.00301 0.00195 0.000001000.00000 RFO step: Lambda0=3.571982148D-07 Lambda=-2.00870059D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02988754 RMS(Int)= 0.00064357 Iteration 2 RMS(Cart)= 0.00077682 RMS(Int)= 0.00017166 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00017166 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66160 0.00014 0.00000 0.00218 0.00227 2.66387 R2 2.66326 -0.00008 0.00000 -0.00086 -0.00077 2.66248 R3 2.06513 0.00003 0.00000 0.00091 0.00091 2.06604 R4 2.66212 -0.00058 0.00000 -0.00245 -0.00258 2.65954 R5 2.81289 0.00049 0.00000 0.00588 0.00586 2.81875 R6 4.09902 -0.00005 0.00000 -0.02839 -0.02838 4.07064 R7 2.06553 -0.00002 0.00000 -0.00057 -0.00057 2.06496 R8 2.81403 0.00046 0.00000 0.00180 0.00176 2.81579 R9 4.07709 0.00022 0.00000 0.02511 0.02509 4.10218 R10 2.30646 0.00020 0.00000 0.00042 0.00042 2.30688 R11 2.30632 0.00011 0.00000 0.00048 0.00048 2.30681 R12 2.63130 -0.00003 0.00000 0.00213 0.00217 2.63347 R13 2.08325 -0.00011 0.00000 -0.00023 -0.00023 2.08302 R14 2.81895 -0.00094 0.00000 -0.00661 -0.00662 2.81234 R15 2.64152 -0.00036 0.00000 -0.00303 -0.00298 2.63854 R16 2.08011 -0.00007 0.00000 -0.00054 -0.00054 2.07957 R17 2.63287 0.00005 0.00000 -0.00094 -0.00093 2.63194 R18 2.07973 0.00001 0.00000 0.00023 0.00023 2.07996 R19 2.08280 0.00013 0.00000 0.00107 0.00107 2.08387 R20 2.81557 0.00034 0.00000 0.00425 0.00423 2.81981 R21 2.12174 -0.00007 0.00000 -0.00130 -0.00130 2.12044 R22 2.12791 -0.00008 0.00000 0.00000 0.00000 2.12791 R23 2.87708 0.00019 0.00000 0.00277 0.00274 2.87983 R24 2.12003 0.00019 0.00000 0.00235 0.00235 2.12237 R25 2.12825 0.00014 0.00000 0.00024 0.00024 2.12849 A1 1.88506 -0.00036 0.00000 -0.00259 -0.00255 1.88251 A2 2.20583 -0.00006 0.00000 -0.00954 -0.00970 2.19613 A3 2.09914 0.00015 0.00000 0.00638 0.00642 2.10556 A4 1.54171 -0.00005 0.00000 0.01004 0.01016 1.55186 A5 1.86799 -0.00008 0.00000 -0.00219 -0.00214 1.86586 A6 1.87004 0.00009 0.00000 0.01333 0.01321 1.88325 A7 1.75825 -0.00003 0.00000 -0.01384 -0.01371 1.74454 A8 2.20119 -0.00006 0.00000 -0.00008 -0.00028 2.20090 A9 1.86730 0.00000 0.00000 0.00115 0.00123 1.86853 A10 1.88494 -0.00004 0.00000 -0.01304 -0.01322 1.87172 A11 2.10306 0.00007 0.00000 0.00363 0.00371 2.10677 A12 1.55140 0.00001 0.00000 -0.01019 -0.01021 1.54119 A13 1.73419 0.00000 0.00000 0.01627 0.01640 1.75059 A14 1.90238 0.00017 0.00000 0.00127 0.00117 1.90356 A15 2.02957 -0.00021 0.00000 -0.00321 -0.00316 2.02641 A16 2.35120 0.00004 0.00000 0.00194 0.00199 2.35319 A17 1.90202 0.00027 0.00000 0.00235 0.00227 1.90428 A18 2.02821 -0.00017 0.00000 -0.00106 -0.00102 2.02719 A19 2.35291 -0.00009 0.00000 -0.00125 -0.00121 2.35170 A20 1.68408 -0.00001 0.00000 0.00659 0.00676 1.69084 A21 1.71277 0.00001 0.00000 0.00118 0.00120 1.71396 A22 1.64666 0.00005 0.00000 0.01632 0.01620 1.66286 A23 2.09436 -0.00002 0.00000 -0.00209 -0.00213 2.09223 A24 2.09847 0.00012 0.00000 -0.00734 -0.00776 2.09070 A25 2.02757 -0.00012 0.00000 0.00040 0.00052 2.02808 A26 2.06439 0.00014 0.00000 -0.00097 -0.00115 2.06324 A27 2.10706 -0.00010 0.00000 -0.00113 -0.00105 2.10601 A28 2.09927 -0.00004 0.00000 0.00111 0.00119 2.10046 A29 2.06250 -0.00013 0.00000 0.00052 0.00032 2.06281 A30 2.10022 0.00007 0.00000 0.00008 0.00018 2.10039 A31 2.10834 0.00005 0.00000 -0.00199 -0.00191 2.10643 A32 1.69107 0.00004 0.00000 -0.00243 -0.00223 1.68884 A33 1.70693 0.00004 0.00000 0.00398 0.00399 1.71092 A34 1.66475 -0.00013 0.00000 -0.01885 -0.01902 1.64573 A35 2.09542 -0.00001 0.00000 -0.00236 -0.00236 2.09306 A36 2.08627 0.00000 0.00000 0.01109 0.01075 2.09702 A37 2.03123 0.00003 0.00000 -0.00192 -0.00173 2.02950 A38 1.91995 -0.00013 0.00000 0.00088 0.00123 1.92118 A39 1.87917 -0.00011 0.00000 -0.00672 -0.00643 1.87274 A40 1.98233 0.00011 0.00000 0.00038 -0.00067 1.98166 A41 1.85563 0.00006 0.00000 0.00368 0.00352 1.85916 A42 1.91826 0.00004 0.00000 0.00070 0.00100 1.91925 A43 1.90373 0.00003 0.00000 0.00117 0.00149 1.90522 A44 1.98162 -0.00022 0.00000 0.00000 -0.00107 1.98055 A45 1.92407 0.00007 0.00000 -0.00407 -0.00375 1.92031 A46 1.87192 0.00007 0.00000 0.00681 0.00714 1.87906 A47 1.91995 0.00006 0.00000 -0.00175 -0.00146 1.91849 A48 1.90283 0.00006 0.00000 0.00155 0.00186 1.90468 A49 1.85869 -0.00003 0.00000 -0.00241 -0.00256 1.85613 D1 -0.00660 -0.00005 0.00000 -0.00198 -0.00197 -0.00857 D2 3.12832 -0.00001 0.00000 -0.00178 -0.00176 3.12656 D3 0.00544 0.00001 0.00000 0.00024 0.00024 0.00568 D4 -3.12744 0.00005 0.00000 -0.00440 -0.00439 -3.13183 D5 -0.00032 -0.00006 0.00000 -0.02234 -0.02229 -0.02260 D6 2.64599 0.00000 0.00000 -0.01157 -0.01146 2.63453 D7 -1.78457 -0.00002 0.00000 0.00192 0.00208 -1.78250 D8 -2.64817 -0.00012 0.00000 -0.01356 -0.01361 -2.66177 D9 -0.00186 -0.00006 0.00000 -0.00279 -0.00278 -0.00464 D10 1.85076 -0.00008 0.00000 0.01070 0.01076 1.86152 D11 1.76115 -0.00008 0.00000 -0.00261 -0.00273 1.75843 D12 -1.87572 -0.00002 0.00000 0.00816 0.00810 -1.86763 D13 -0.02311 -0.00004 0.00000 0.02165 0.02164 -0.00147 D14 -2.68615 0.00004 0.00000 0.01500 0.01510 -2.67105 D15 0.44443 -0.00001 0.00000 0.02087 0.02095 0.46538 D16 -0.00213 0.00003 0.00000 0.00167 0.00167 -0.00046 D17 3.12844 -0.00002 0.00000 0.00754 0.00752 3.13597 D18 1.94973 0.00009 0.00000 0.00994 0.00989 1.95962 D19 -1.20288 0.00003 0.00000 0.01581 0.01575 -1.18713 D20 -3.02988 -0.00009 0.00000 -0.02251 -0.02248 -3.05235 D21 -0.90688 -0.00010 0.00000 -0.02285 -0.02278 -0.92966 D22 1.13931 -0.00022 0.00000 -0.01900 -0.01873 1.12058 D23 1.02382 -0.00002 0.00000 -0.01873 -0.01877 1.00506 D24 -3.13636 -0.00004 0.00000 -0.01906 -0.01907 3.12776 D25 -1.09017 -0.00015 0.00000 -0.01521 -0.01502 -1.10519 D26 -0.92646 0.00005 0.00000 -0.01504 -0.01502 -0.94148 D27 1.19654 0.00003 0.00000 -0.01538 -0.01533 1.18122 D28 -3.04046 -0.00008 0.00000 -0.01153 -0.01127 -3.05173 D29 0.00527 0.00007 0.00000 0.00304 0.00304 0.00831 D30 -3.12791 0.00002 0.00000 0.00283 0.00281 -3.12510 D31 2.68505 0.00009 0.00000 0.01188 0.01185 2.69691 D32 -0.44812 0.00003 0.00000 0.01166 0.01162 -0.43650 D33 -1.95298 0.00012 0.00000 0.01043 0.01052 -1.94246 D34 1.19703 0.00006 0.00000 0.01022 0.01029 1.20732 D35 -0.98449 0.00001 0.00000 -0.01802 -0.01798 -1.00247 D36 -3.10894 0.00000 0.00000 -0.01591 -0.01591 -3.12485 D37 1.12164 -0.00001 0.00000 -0.01081 -0.01099 1.11065 D38 3.06728 0.00007 0.00000 -0.01092 -0.01095 3.05634 D39 0.94283 0.00006 0.00000 -0.00882 -0.00888 0.93395 D40 -1.10978 0.00005 0.00000 -0.00372 -0.00396 -1.11373 D41 0.95987 -0.00001 0.00000 -0.01400 -0.01404 0.94583 D42 -1.16459 -0.00001 0.00000 -0.01190 -0.01197 -1.17656 D43 3.06599 -0.00002 0.00000 -0.00680 -0.00705 3.05894 D44 -1.14848 0.00001 0.00000 -0.00369 -0.00366 -1.15214 D45 1.82461 -0.00003 0.00000 -0.01027 -0.01018 1.81444 D46 -2.95147 0.00001 0.00000 -0.00864 -0.00871 -2.96019 D47 0.02162 -0.00003 0.00000 -0.01522 -0.01523 0.00639 D48 0.57753 0.00008 0.00000 0.01799 0.01780 0.59532 D49 -2.73257 0.00004 0.00000 0.01140 0.01128 -2.72129 D50 -0.92863 -0.00006 0.00000 -0.05216 -0.05213 -0.98076 D51 -2.94372 0.00000 0.00000 -0.05326 -0.05339 -2.99711 D52 1.22967 -0.00003 0.00000 -0.05028 -0.05037 1.17931 D53 -2.67585 -0.00009 0.00000 -0.06843 -0.06832 -2.74417 D54 1.59224 -0.00003 0.00000 -0.06953 -0.06958 1.52267 D55 -0.51755 -0.00007 0.00000 -0.06655 -0.06656 -0.58410 D56 0.83890 -0.00004 0.00000 -0.04233 -0.04227 0.79662 D57 -1.17619 0.00002 0.00000 -0.04344 -0.04353 -1.21972 D58 2.99720 -0.00001 0.00000 -0.04046 -0.04051 2.95669 D59 -0.00738 0.00002 0.00000 0.00778 0.00781 0.00043 D60 2.96887 -0.00006 0.00000 -0.00179 -0.00173 2.96715 D61 -2.98125 0.00007 0.00000 0.01456 0.01453 -2.96672 D62 -0.00500 -0.00001 0.00000 0.00498 0.00499 0.00000 D63 1.15224 -0.00006 0.00000 -0.00579 -0.00585 1.14639 D64 2.95294 0.00001 0.00000 -0.00321 -0.00312 2.94982 D65 -0.59659 0.00007 0.00000 0.01524 0.01546 -0.58113 D66 -1.82321 0.00001 0.00000 0.00362 0.00351 -1.81970 D67 -0.02252 0.00008 0.00000 0.00621 0.00624 -0.01627 D68 2.71115 0.00014 0.00000 0.02466 0.02482 2.73597 D69 -1.15820 -0.00006 0.00000 -0.05296 -0.05285 -1.21105 D70 1.00497 -0.00009 0.00000 -0.05842 -0.05843 0.94654 D71 3.02181 -0.00005 0.00000 -0.05960 -0.05946 2.96235 D72 0.60570 -0.00010 0.00000 -0.06474 -0.06477 0.54093 D73 2.76887 -0.00013 0.00000 -0.07020 -0.07035 2.69852 D74 -1.49748 -0.00008 0.00000 -0.07138 -0.07138 -1.56886 D75 -2.92923 -0.00005 0.00000 -0.04720 -0.04713 -2.97636 D76 -0.76606 -0.00007 0.00000 -0.05265 -0.05271 -0.81876 D77 1.25078 -0.00003 0.00000 -0.05383 -0.05374 1.19704 D78 -0.05762 0.00010 0.00000 0.08511 0.08507 0.02745 D79 -2.22302 0.00013 0.00000 0.09181 0.09189 -2.13114 D80 2.02802 0.00009 0.00000 0.09481 0.09472 2.12275 D81 2.10161 0.00004 0.00000 0.08708 0.08696 2.18857 D82 -0.06380 0.00006 0.00000 0.09378 0.09378 0.02998 D83 -2.09593 0.00002 0.00000 0.09678 0.09661 -1.99932 D84 -2.15355 0.00014 0.00000 0.09258 0.09263 -2.06092 D85 1.96423 0.00017 0.00000 0.09928 0.09945 2.06367 D86 -0.06791 0.00013 0.00000 0.10228 0.10228 0.03437 Item Value Threshold Converged? Maximum Force 0.000937 0.000450 NO RMS Force 0.000142 0.000300 YES Maximum Displacement 0.161374 0.001800 NO RMS Displacement 0.029885 0.001200 NO Predicted change in Energy=-1.145568D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.082599 -0.050686 -0.401700 2 6 0 -0.256066 0.682764 0.906614 3 1 0 0.117826 1.321152 1.711585 4 6 0 -0.221117 -0.724034 0.887146 5 1 0 0.200921 -1.368408 1.662213 6 6 0 -1.378884 -1.178734 0.066734 7 6 0 -1.433849 1.098723 0.091307 8 8 0 -1.826846 -2.265802 -0.261661 9 8 0 -1.929572 2.170561 -0.217808 10 6 0 1.339144 1.402199 -0.349494 11 6 0 0.938389 0.753697 -1.516064 12 6 0 0.981907 -0.641604 -1.543936 13 6 0 1.423064 -1.309017 -0.403880 14 1 0 1.156853 2.482908 -0.231727 15 1 0 0.445460 1.310908 -2.326961 16 1 0 0.523528 -1.195679 -2.377218 17 1 0 1.300161 -2.401978 -0.324136 18 6 0 2.434538 0.826670 0.477361 19 1 0 2.356921 1.199411 1.532883 20 1 0 3.406140 1.222679 0.068544 21 6 0 2.470500 -0.696793 0.464827 22 1 0 2.379327 -1.090364 1.512762 23 1 0 3.473569 -1.039219 0.083707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.363441 0.000000 3 H 3.345113 1.093304 0.000000 4 C 2.362126 1.407367 2.231002 0.000000 5 H 3.348222 2.233176 2.691297 1.092732 0.000000 6 C 1.409659 2.330514 3.345909 1.490051 2.253289 7 C 1.408926 1.491617 2.254434 2.329490 3.350665 8 O 2.234225 3.539246 4.532295 2.505030 2.935720 9 O 2.234093 2.505691 2.938689 3.538139 4.538478 10 C 3.717785 2.154087 2.397130 2.912827 3.608155 11 C 3.318916 2.702059 3.378320 3.050174 3.892124 12 C 3.323415 3.048234 3.898393 2.713711 3.378990 13 C 3.724658 2.916173 3.618926 2.170780 2.401229 14 H 4.116070 2.555911 2.491127 3.665400 4.396982 15 H 3.457116 3.367895 4.051827 3.862098 4.811657 16 H 3.464906 3.862625 4.818437 3.381275 4.055972 17 H 4.120395 3.667727 4.404971 2.568460 2.494429 18 C 4.684766 2.728429 2.671138 3.102437 3.348326 19 H 5.001469 2.736209 2.249511 3.280685 3.355407 20 H 5.654100 3.795475 3.677266 4.197237 4.418930 21 C 4.679640 3.087477 3.340895 2.724683 2.652506 22 H 4.965368 3.233681 3.311997 2.699611 2.201158 23 H 5.664258 4.189580 4.413881 3.794148 3.648324 6 7 8 9 10 6 C 0.000000 7 C 2.278253 0.000000 8 O 1.220750 3.405740 0.000000 9 O 3.406172 1.220709 4.437769 0.000000 10 C 3.771225 2.824162 4.846178 3.360391 0.000000 11 C 3.407242 2.886208 4.282222 3.452271 1.393572 12 C 2.907938 3.396857 3.488746 4.259531 2.394043 13 C 2.844181 3.768869 3.390809 4.835521 2.713059 14 H 4.463930 2.955005 5.608351 3.102221 1.102285 15 H 3.905935 3.069991 4.713989 3.290640 2.171953 16 H 3.097154 3.897335 3.338413 4.691730 3.394976 17 H 2.970923 4.461200 3.130594 5.599160 3.804461 18 C 4.328100 3.897111 5.316854 4.618957 1.488225 19 H 4.664912 4.056873 5.721189 4.730970 2.149497 20 H 5.353807 4.841630 6.297832 5.426814 2.116473 21 C 3.899808 4.313622 4.632145 5.296069 2.519693 22 H 4.027773 4.620925 4.714035 5.674074 3.280678 23 H 4.854488 5.352907 5.451439 6.291863 3.271690 11 12 13 14 15 11 C 0.000000 12 C 1.396258 0.000000 13 C 2.393042 1.392763 0.000000 14 H 2.165045 3.393387 3.805154 0.000000 15 H 1.100462 2.170992 3.393812 2.503930 0.000000 16 H 2.171120 1.100667 2.171653 4.305372 2.508306 17 H 3.392618 2.165205 1.102737 4.887861 4.304340 18 C 2.493498 2.889915 2.522067 2.208713 3.472051 19 H 3.392193 3.840158 3.303838 2.490257 4.308655 20 H 2.969970 3.457246 3.250424 2.595696 3.809443 21 C 2.893996 2.500817 1.492177 3.510179 3.990706 22 H 3.827617 3.390807 2.153082 4.160043 4.924370 23 H 3.492986 3.002616 2.124877 4.227535 4.528119 16 17 18 19 20 16 H 0.000000 17 H 2.504688 0.000000 18 C 3.986286 3.514737 0.000000 19 H 4.938286 4.187512 1.122090 0.000000 20 H 4.487723 4.210402 1.126039 1.801580 0.000000 21 C 3.480921 2.213552 1.523939 2.179273 2.171827 22 H 4.311267 2.501824 2.179478 2.289972 2.913808 23 H 3.844915 2.597528 2.171656 2.891103 2.262954 21 22 23 21 C 0.000000 22 H 1.123111 0.000000 23 H 1.126346 1.800606 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 2.159440 0.012447 0.215383 2 6 0 0.270075 0.696926 -1.028660 3 1 0 -0.149424 1.330065 -1.815088 4 6 0 0.282216 -0.710376 -1.022840 5 1 0 -0.142097 -1.361117 -1.791316 6 6 0 1.479199 -1.133958 -0.243056 7 6 0 1.458146 1.144197 -0.245488 8 8 0 1.972760 -2.208543 0.060089 9 8 0 1.927534 2.228996 0.059494 10 6 0 -1.308387 1.350918 0.283151 11 6 0 -0.850529 0.705157 1.430060 12 6 0 -0.847067 -0.691020 1.444663 13 6 0 -1.301013 -1.361980 0.311732 14 1 0 -1.165612 2.438165 0.171163 15 1 0 -0.351411 1.270812 2.231268 16 1 0 -0.345076 -1.237347 2.257682 17 1 0 -1.144613 -2.449438 0.216840 18 6 0 -2.409242 0.747029 -0.515753 19 1 0 -2.376675 1.132089 -1.569202 20 1 0 -3.380274 1.106564 -0.073265 21 6 0 -2.394474 -0.776836 -0.518053 22 1 0 -2.322827 -1.157248 -1.572345 23 1 0 -3.373415 -1.156081 -0.110003 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2581225 0.8568942 0.6505344 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.5451498663 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\endo\JOH_endo_OST2_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 -0.000134 -0.000005 -0.005394 Ang= -0.62 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.514466917889E-01 A.U. after 14 cycles NFock= 13 Conv=0.82D-08 -V/T= 0.9989 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 0.001285816 -0.000023043 0.000916771 2 6 -0.001553713 0.001024792 -0.000420755 3 1 -0.000022025 0.000341182 -0.000414575 4 6 -0.000593714 -0.001231073 -0.000990083 5 1 -0.000479093 -0.000275788 0.000001911 6 6 0.000491619 -0.000185029 -0.000158204 7 6 0.000359789 0.000343076 0.000232050 8 8 0.000337357 0.000330680 0.000323923 9 8 0.000195383 -0.000202573 0.000380940 10 6 -0.000734380 0.000853018 -0.001412498 11 6 -0.000609410 0.000931025 -0.000025793 12 6 -0.000065132 -0.001080138 0.000670124 13 6 0.000670699 0.000026559 0.000918574 14 1 -0.000305925 0.000194353 0.000105119 15 1 0.000078994 0.000092571 -0.000241546 16 1 0.000249329 -0.000013350 -0.000146635 17 1 0.000163196 0.000341669 0.000104044 18 6 0.000974734 -0.001370810 0.000892546 19 1 0.000091894 -0.000095060 0.000254318 20 1 0.000300968 -0.000179172 0.000174454 21 6 -0.000533789 -0.000083059 -0.000617405 22 1 0.000125347 0.000107288 -0.000405173 23 1 -0.000427946 0.000152881 -0.000142106 ------------------------------------------------------------------- Cartesian Forces: Max 0.001553713 RMS 0.000584259 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001978531 RMS 0.000344934 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 12 13 20 31 32 36 38 39 41 42 43 44 45 46 48 49 50 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 --- -0.09679 0.00065 0.00204 0.00801 0.00932 Eigenvalues --- 0.01208 0.01309 0.01677 0.01779 0.02342 Eigenvalues --- 0.02456 0.02539 0.03220 0.03434 0.03597 Eigenvalues --- 0.04320 0.04459 0.04800 0.04911 0.05458 Eigenvalues --- 0.06618 0.06853 0.07219 0.07328 0.08142 Eigenvalues --- 0.08486 0.08820 0.09313 0.09855 0.10363 Eigenvalues --- 0.10888 0.12579 0.13384 0.15042 0.15718 Eigenvalues --- 0.15818 0.20546 0.22531 0.24981 0.27517 Eigenvalues --- 0.29423 0.31413 0.32696 0.35173 0.35623 Eigenvalues --- 0.35657 0.35780 0.35820 0.35855 0.36294 Eigenvalues --- 0.36820 0.37070 0.37269 0.37877 0.40543 Eigenvalues --- 0.42893 0.48251 0.51763 0.56114 0.58040 Eigenvalues --- 0.75872 1.10428 1.213901000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R6 R9 R4 D49 R12 1 0.56506 0.55422 -0.16507 -0.14865 -0.14829 D6 R17 D68 D14 D8 1 0.13830 -0.12833 0.12214 -0.12183 -0.11857 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07063 -0.00734 -0.00010 -0.09679 2 R2 0.07078 0.00469 0.00003 0.00065 3 R3 -0.00092 -0.00641 -0.00030 0.00204 4 R4 0.00213 -0.16507 -0.00014 0.00801 5 R5 0.00040 -0.02491 -0.00010 0.00932 6 R6 -0.48753 0.56506 0.00019 0.01208 7 R7 -0.00088 -0.00679 0.00022 0.01309 8 R8 0.00009 -0.02613 -0.00024 0.01677 9 R9 -0.42627 0.55422 0.00011 0.01779 10 R10 -0.00251 -0.01277 -0.00009 0.02342 11 R11 -0.00251 -0.01263 -0.00008 0.02456 12 R12 0.00599 -0.14829 -0.00001 0.02539 13 R13 -0.00180 -0.00371 -0.00020 0.03220 14 R14 0.00491 -0.05060 0.00021 0.03434 15 R15 -0.10311 0.09191 -0.00035 0.03597 16 R16 -0.00236 0.00401 -0.00004 0.04320 17 R17 0.00984 -0.12833 -0.00027 0.04459 18 R18 -0.00238 0.00552 0.00001 0.04800 19 R19 -0.00184 -0.00119 -0.00008 0.04911 20 R20 0.00930 -0.03430 0.00006 0.05458 21 R21 -0.00305 -0.00235 -0.00016 0.06618 22 R22 -0.00356 0.00385 0.00004 0.06853 23 R23 -0.09835 -0.01782 -0.00014 0.07219 24 R24 -0.00313 0.00118 0.00000 0.07328 25 R25 -0.00358 0.00322 -0.00008 0.08142 26 A1 0.06466 -0.03094 0.00011 0.08486 27 A2 0.06327 0.03988 -0.00018 0.08820 28 A3 -0.15590 -0.00069 -0.00012 0.09313 29 A4 0.03344 -0.07292 0.00004 0.09855 30 A5 0.03932 0.02237 0.00007 0.10363 31 A6 0.00959 -0.01097 -0.00015 0.10888 32 A7 0.04584 -0.03611 -0.00022 0.12579 33 A8 0.07003 0.03828 0.00008 0.13384 34 A9 0.03988 0.02567 0.00018 0.15042 35 A10 0.06666 -0.02659 -0.00002 0.15718 36 A11 -0.16286 0.00063 0.00008 0.15818 37 A12 0.00057 -0.06065 0.00027 0.20546 38 A13 0.02654 -0.04508 0.00018 0.22531 39 A14 -0.07318 -0.00739 0.00001 0.24981 40 A15 0.06995 0.00085 0.00007 0.27517 41 A16 0.00402 0.00657 -0.00047 0.29423 42 A17 -0.07265 -0.00936 -0.00139 0.31413 43 A18 0.06948 -0.00611 0.00210 0.32696 44 A19 0.00366 0.01557 -0.00012 0.35173 45 A20 0.01212 -0.03978 -0.00049 0.35623 46 A21 0.01940 -0.03227 -0.00019 0.35657 47 A22 0.00869 -0.04855 0.00026 0.35780 48 A23 0.02119 0.02111 -0.00064 0.35820 49 A24 -0.06712 0.03167 -0.00034 0.35855 50 A25 0.02935 -0.00438 0.00013 0.36294 51 A26 0.02390 0.01703 0.00218 0.36820 52 A27 -0.00457 0.00974 0.00105 0.37070 53 A28 -0.01963 -0.03131 0.00096 0.37269 54 A29 0.02771 0.01105 0.00047 0.37877 55 A30 -0.02103 -0.02601 -0.00139 0.40543 56 A31 -0.00702 0.01235 0.00019 0.42893 57 A32 -0.01701 -0.03072 -0.00082 0.48251 58 A33 0.07415 -0.05358 -0.00018 0.51763 59 A34 -0.01406 -0.04416 0.00071 0.56114 60 A35 0.02475 0.01953 0.00005 0.58040 61 A36 -0.07474 0.02394 -0.00009 0.75872 62 A37 0.03354 0.00487 0.00013 1.10428 63 A38 -0.00018 0.00626 -0.00067 1.21390 64 A39 -0.00082 -0.01516 0.000001000.00000 65 A40 0.02011 0.01935 0.000001000.00000 66 A41 0.00102 0.00086 0.000001000.00000 67 A42 -0.01756 0.00041 0.000001000.00000 68 A43 -0.00326 -0.01346 0.000001000.00000 69 A44 0.02516 0.01085 0.000001000.00000 70 A45 -0.00328 0.01082 0.000001000.00000 71 A46 -0.00100 -0.00986 0.000001000.00000 72 A47 -0.01807 0.00568 0.000001000.00000 73 A48 -0.00573 -0.01645 0.000001000.00000 74 A49 0.00188 -0.00259 0.000001000.00000 75 D1 -0.23695 0.03773 0.000001000.00000 76 D2 -0.13497 0.04112 0.000001000.00000 77 D3 0.23662 -0.02732 0.000001000.00000 78 D4 0.13529 -0.04653 0.000001000.00000 79 D5 0.00395 0.00334 0.000001000.00000 80 D6 -0.15639 0.13830 0.000001000.00000 81 D7 -0.08217 0.08721 0.000001000.00000 82 D8 0.15927 -0.11857 0.000001000.00000 83 D9 -0.00107 0.01638 0.000001000.00000 84 D10 0.07315 -0.03470 0.000001000.00000 85 D11 0.08665 -0.08282 0.000001000.00000 86 D12 -0.07369 0.05213 0.000001000.00000 87 D13 0.00053 0.00105 0.000001000.00000 88 D14 -0.07137 -0.12183 0.000001000.00000 89 D15 0.05684 -0.09765 0.000001000.00000 90 D16 -0.14504 0.00603 0.000001000.00000 91 D17 -0.01682 0.03021 0.000001000.00000 92 D18 -0.10384 -0.01337 0.000001000.00000 93 D19 0.02437 0.01081 0.000001000.00000 94 D20 0.04651 0.01994 0.000001000.00000 95 D21 0.07589 0.02469 0.000001000.00000 96 D22 0.11131 0.00420 0.000001000.00000 97 D23 -0.03676 0.00819 0.000001000.00000 98 D24 -0.00737 0.01294 0.000001000.00000 99 D25 0.02804 -0.00755 0.000001000.00000 100 D26 -0.10203 0.00214 0.000001000.00000 101 D27 -0.07265 0.00689 0.000001000.00000 102 D28 -0.03723 -0.01359 0.000001000.00000 103 D29 0.14622 -0.03378 0.000001000.00000 104 D30 0.01684 -0.03802 0.000001000.00000 105 D31 0.06987 0.10444 0.000001000.00000 106 D32 -0.05951 0.10020 0.000001000.00000 107 D33 0.04995 0.00529 0.000001000.00000 108 D34 -0.07943 0.00104 0.000001000.00000 109 D35 0.04417 -0.00553 0.000001000.00000 110 D36 0.00585 -0.00630 0.000001000.00000 111 D37 -0.03732 0.00588 0.000001000.00000 112 D38 -0.04406 -0.01868 0.000001000.00000 113 D39 -0.08237 -0.01945 0.000001000.00000 114 D40 -0.12555 -0.00727 0.000001000.00000 115 D41 0.11983 -0.00420 0.000001000.00000 116 D42 0.08151 -0.00497 0.000001000.00000 117 D43 0.03834 0.00721 0.000001000.00000 118 D44 0.03024 -0.04233 0.000001000.00000 119 D45 0.02640 -0.07478 0.000001000.00000 120 D46 -0.00580 0.01496 0.000001000.00000 121 D47 -0.00964 -0.01749 0.000001000.00000 122 D48 0.03267 -0.11621 0.000001000.00000 123 D49 0.02883 -0.14865 0.000001000.00000 124 D50 -0.01338 0.01447 0.000001000.00000 125 D51 -0.01404 0.01859 0.000001000.00000 126 D52 -0.02187 0.03395 0.000001000.00000 127 D53 -0.01898 0.08371 0.000001000.00000 128 D54 -0.01964 0.08783 0.000001000.00000 129 D55 -0.02748 0.10320 0.000001000.00000 130 D56 0.01892 -0.04827 0.000001000.00000 131 D57 0.01825 -0.04415 0.000001000.00000 132 D58 0.01042 -0.02878 0.000001000.00000 133 D59 0.00165 0.01153 0.000001000.00000 134 D60 -0.00113 -0.00378 0.000001000.00000 135 D61 0.00393 0.03962 0.000001000.00000 136 D62 0.00115 0.02431 0.000001000.00000 137 D63 -0.07684 0.03729 0.000001000.00000 138 D64 0.00669 -0.04005 0.000001000.00000 139 D65 -0.03414 0.10277 0.000001000.00000 140 D66 -0.07260 0.05666 0.000001000.00000 141 D67 0.01092 -0.02068 0.000001000.00000 142 D68 -0.02991 0.12214 0.000001000.00000 143 D69 0.07266 -0.04655 0.000001000.00000 144 D70 0.06476 -0.02295 0.000001000.00000 145 D71 0.06471 -0.02581 0.000001000.00000 146 D72 0.03059 -0.10483 0.000001000.00000 147 D73 0.02268 -0.08123 0.000001000.00000 148 D74 0.02263 -0.08408 0.000001000.00000 149 D75 -0.00958 0.03596 0.000001000.00000 150 D76 -0.01748 0.05956 0.000001000.00000 151 D77 -0.01753 0.05670 0.000001000.00000 152 D78 -0.00269 0.00230 0.000001000.00000 153 D79 -0.00283 -0.02407 0.000001000.00000 154 D80 0.00843 -0.01471 0.000001000.00000 155 D81 -0.00174 0.02493 0.000001000.00000 156 D82 -0.00189 -0.00144 0.000001000.00000 157 D83 0.00937 0.00792 0.000001000.00000 158 D84 -0.01240 0.01840 0.000001000.00000 159 D85 -0.01254 -0.00797 0.000001000.00000 160 D86 -0.00128 0.00139 0.000001000.00000 RFO step: Lambda0=1.117344099D-07 Lambda=-1.19067101D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01140848 RMS(Int)= 0.00007271 Iteration 2 RMS(Cart)= 0.00009423 RMS(Int)= 0.00002663 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002663 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66387 -0.00032 0.00000 -0.00212 -0.00211 2.66176 R2 2.66248 -0.00031 0.00000 0.00072 0.00073 2.66321 R3 2.06604 -0.00011 0.00000 -0.00093 -0.00093 2.06512 R4 2.65954 0.00121 0.00000 0.00181 0.00180 2.66134 R5 2.81875 -0.00157 0.00000 -0.00437 -0.00437 2.81438 R6 4.07064 0.00003 0.00000 0.02469 0.02470 4.09533 R7 2.06496 -0.00002 0.00000 0.00074 0.00074 2.06570 R8 2.81579 -0.00156 0.00000 0.00053 0.00053 2.81632 R9 4.10218 -0.00015 0.00000 -0.02544 -0.02545 4.07673 R10 2.30688 -0.00051 0.00000 -0.00030 -0.00030 2.30659 R11 2.30681 -0.00035 0.00000 -0.00020 -0.00020 2.30661 R12 2.63347 0.00003 0.00000 -0.00114 -0.00114 2.63233 R13 2.08302 0.00025 0.00000 -0.00003 -0.00003 2.08299 R14 2.81234 0.00198 0.00000 0.00319 0.00320 2.81554 R15 2.63854 0.00100 0.00000 0.00122 0.00119 2.63974 R16 2.07957 0.00019 0.00000 0.00025 0.00025 2.07982 R17 2.63194 -0.00020 0.00000 0.00161 0.00159 2.63353 R18 2.07996 0.00001 0.00000 -0.00007 -0.00007 2.07989 R19 2.08387 -0.00035 0.00000 -0.00037 -0.00037 2.08350 R20 2.81981 -0.00116 0.00000 -0.00175 -0.00174 2.81807 R21 2.12044 0.00020 0.00000 0.00052 0.00052 2.12097 R22 2.12791 0.00013 0.00000 0.00019 0.00019 2.12810 R23 2.87983 -0.00047 0.00000 -0.00157 -0.00155 2.87828 R24 2.12237 -0.00043 0.00000 -0.00113 -0.00113 2.12125 R25 2.12849 -0.00038 0.00000 -0.00025 -0.00025 2.12823 A1 1.88251 0.00088 0.00000 0.00124 0.00124 1.88375 A2 2.19613 0.00005 0.00000 0.00654 0.00646 2.20258 A3 2.10556 -0.00023 0.00000 -0.00049 -0.00055 2.10501 A4 1.55186 0.00008 0.00000 -0.00713 -0.00709 1.54477 A5 1.86586 0.00021 0.00000 0.00212 0.00211 1.86797 A6 1.88325 -0.00014 0.00000 -0.00665 -0.00668 1.87657 A7 1.74454 -0.00005 0.00000 -0.00216 -0.00214 1.74240 A8 2.20090 0.00012 0.00000 0.00005 -0.00005 2.20086 A9 1.86853 0.00000 0.00000 -0.00206 -0.00205 1.86648 A10 1.87172 0.00003 0.00000 0.00679 0.00674 1.87847 A11 2.10677 -0.00013 0.00000 -0.00470 -0.00472 2.10205 A12 1.54119 -0.00003 0.00000 0.00672 0.00672 1.54791 A13 1.75059 0.00002 0.00000 -0.00064 -0.00061 1.74998 A14 1.90356 -0.00049 0.00000 -0.00005 -0.00007 1.90349 A15 2.02641 0.00054 0.00000 0.00186 0.00187 2.02828 A16 2.35319 -0.00006 0.00000 -0.00181 -0.00181 2.35139 A17 1.90428 -0.00061 0.00000 -0.00124 -0.00126 1.90302 A18 2.02719 0.00058 0.00000 0.00017 0.00017 2.02736 A19 2.35170 0.00003 0.00000 0.00105 0.00105 2.35275 A20 1.69084 0.00007 0.00000 -0.00285 -0.00281 1.68803 A21 1.71396 -0.00008 0.00000 -0.00307 -0.00305 1.71091 A22 1.66286 -0.00012 0.00000 -0.00903 -0.00907 1.65379 A23 2.09223 0.00001 0.00000 0.00203 0.00198 2.09421 A24 2.09070 -0.00030 0.00000 0.00267 0.00261 2.09332 A25 2.02808 0.00034 0.00000 0.00126 0.00124 2.02933 A26 2.06324 -0.00038 0.00000 0.00048 0.00049 2.06373 A27 2.10601 0.00022 0.00000 0.00095 0.00094 2.10695 A28 2.10046 0.00017 0.00000 -0.00065 -0.00066 2.09981 A29 2.06281 0.00032 0.00000 -0.00021 -0.00021 2.06260 A30 2.10039 -0.00017 0.00000 0.00003 0.00003 2.10043 A31 2.10643 -0.00012 0.00000 0.00062 0.00062 2.10705 A32 1.68884 -0.00013 0.00000 -0.00087 -0.00083 1.68802 A33 1.71092 0.00000 0.00000 0.00045 0.00048 1.71140 A34 1.64573 0.00023 0.00000 0.01346 0.01342 1.65916 A35 2.09306 0.00002 0.00000 0.00063 0.00060 2.09366 A36 2.09702 0.00003 0.00000 -0.00432 -0.00436 2.09266 A37 2.02950 -0.00009 0.00000 -0.00119 -0.00120 2.02830 A38 1.92118 0.00026 0.00000 0.00018 0.00021 1.92139 A39 1.87274 0.00023 0.00000 0.00261 0.00264 1.87537 A40 1.98166 -0.00021 0.00000 -0.00002 -0.00010 1.98156 A41 1.85916 -0.00007 0.00000 -0.00163 -0.00164 1.85752 A42 1.91925 -0.00007 0.00000 -0.00051 -0.00049 1.91876 A43 1.90522 -0.00013 0.00000 -0.00069 -0.00066 1.90456 A44 1.98055 0.00057 0.00000 0.00154 0.00146 1.98201 A45 1.92031 -0.00019 0.00000 0.00068 0.00070 1.92102 A46 1.87906 -0.00024 0.00000 -0.00313 -0.00311 1.87595 A47 1.91849 -0.00016 0.00000 0.00021 0.00023 1.91872 A48 1.90468 -0.00014 0.00000 -0.00098 -0.00095 1.90374 A49 1.85613 0.00013 0.00000 0.00161 0.00160 1.85773 D1 -0.00857 0.00006 0.00000 -0.00137 -0.00136 -0.00993 D2 3.12656 -0.00005 0.00000 -0.00222 -0.00220 3.12435 D3 0.00568 0.00000 0.00000 0.00562 0.00562 0.01129 D4 -3.13183 -0.00001 0.00000 0.01015 0.01015 -3.12169 D5 -0.02260 0.00017 0.00000 0.03832 0.03836 0.01576 D6 2.63453 0.00010 0.00000 0.02276 0.02281 2.65734 D7 -1.78250 0.00014 0.00000 0.02399 0.02406 -1.75844 D8 -2.66177 0.00016 0.00000 0.02237 0.02237 -2.63941 D9 -0.00464 0.00009 0.00000 0.00681 0.00681 0.00218 D10 1.86152 0.00013 0.00000 0.00805 0.00807 1.86959 D11 1.75843 0.00018 0.00000 0.02667 0.02665 1.78507 D12 -1.86763 0.00011 0.00000 0.01110 0.01109 -1.85653 D13 -0.00147 0.00015 0.00000 0.01234 0.01235 0.01088 D14 -2.67105 -0.00015 0.00000 -0.02524 -0.02519 -2.69624 D15 0.46538 -0.00014 0.00000 -0.03096 -0.03092 0.43445 D16 -0.00046 -0.00006 0.00000 -0.00791 -0.00791 -0.00837 D17 3.13597 -0.00005 0.00000 -0.01363 -0.01364 3.12233 D18 1.95962 -0.00016 0.00000 -0.01537 -0.01539 1.94424 D19 -1.18713 -0.00015 0.00000 -0.02109 -0.02112 -1.20825 D20 -3.05235 0.00011 0.00000 -0.00773 -0.00769 -3.06004 D21 -0.92966 0.00012 0.00000 -0.00702 -0.00701 -0.93667 D22 1.12058 0.00043 0.00000 -0.00818 -0.00813 1.11245 D23 1.00506 0.00006 0.00000 -0.01046 -0.01042 0.99464 D24 3.12776 0.00007 0.00000 -0.00976 -0.00974 3.11801 D25 -1.10519 0.00038 0.00000 -0.01092 -0.01087 -1.11606 D26 -0.94148 -0.00011 0.00000 -0.00979 -0.00976 -0.95124 D27 1.18122 -0.00010 0.00000 -0.00908 -0.00908 1.17213 D28 -3.05173 0.00021 0.00000 -0.01024 -0.01021 -3.06194 D29 0.00831 -0.00010 0.00000 -0.00363 -0.00363 0.00469 D30 -3.12510 0.00003 0.00000 -0.00257 -0.00258 -3.12768 D31 2.69691 -0.00009 0.00000 -0.01665 -0.01661 2.68029 D32 -0.43650 0.00005 0.00000 -0.01559 -0.01557 -0.45208 D33 -1.94246 -0.00015 0.00000 -0.01014 -0.01010 -1.95256 D34 1.20732 -0.00001 0.00000 -0.00908 -0.00906 1.19826 D35 -1.00247 -0.00007 0.00000 -0.01169 -0.01172 -1.01418 D36 -3.12485 -0.00007 0.00000 -0.01224 -0.01224 -3.13710 D37 1.11065 -0.00002 0.00000 -0.01375 -0.01380 1.09685 D38 3.05634 -0.00019 0.00000 -0.01557 -0.01560 3.04074 D39 0.93395 -0.00019 0.00000 -0.01612 -0.01612 0.91783 D40 -1.11373 -0.00014 0.00000 -0.01764 -0.01768 -1.13141 D41 0.94583 -0.00005 0.00000 -0.01203 -0.01206 0.93377 D42 -1.17656 -0.00004 0.00000 -0.01258 -0.01258 -1.18914 D43 3.05894 0.00000 0.00000 -0.01410 -0.01414 3.04481 D44 -1.15214 -0.00008 0.00000 0.00379 0.00383 -1.14831 D45 1.81444 0.00007 0.00000 0.00877 0.00880 1.82324 D46 -2.96019 -0.00002 0.00000 0.00866 0.00867 -2.95151 D47 0.00639 0.00013 0.00000 0.01364 0.01365 0.02003 D48 0.59532 -0.00025 0.00000 -0.00792 -0.00794 0.58739 D49 -2.72129 -0.00010 0.00000 -0.00295 -0.00296 -2.72425 D50 -0.98076 0.00008 0.00000 0.01139 0.01139 -0.96937 D51 -2.99711 -0.00010 0.00000 0.01178 0.01176 -2.98534 D52 1.17931 0.00004 0.00000 0.01085 0.01083 1.19014 D53 -2.74417 0.00014 0.00000 0.01961 0.01962 -2.72456 D54 1.52267 -0.00004 0.00000 0.01999 0.01999 1.54266 D55 -0.58410 0.00010 0.00000 0.01906 0.01906 -0.56504 D56 0.79662 -0.00001 0.00000 0.00345 0.00345 0.80007 D57 -1.21972 -0.00019 0.00000 0.00383 0.00382 -1.21590 D58 2.95669 -0.00005 0.00000 0.00290 0.00289 2.95959 D59 0.00043 -0.00003 0.00000 0.00265 0.00266 0.00309 D60 2.96715 0.00014 0.00000 0.00557 0.00557 2.97271 D61 -2.96672 -0.00019 0.00000 -0.00247 -0.00246 -2.96918 D62 0.00000 -0.00002 0.00000 0.00044 0.00045 0.00045 D63 1.14639 0.00011 0.00000 0.00593 0.00590 1.15228 D64 2.94982 0.00004 0.00000 0.00610 0.00610 2.95592 D65 -0.58113 -0.00008 0.00000 -0.00845 -0.00843 -0.58956 D66 -1.81970 -0.00005 0.00000 0.00307 0.00304 -1.81666 D67 -0.01627 -0.00012 0.00000 0.00323 0.00324 -0.01303 D68 2.73597 -0.00025 0.00000 -0.01132 -0.01129 2.72468 D69 -1.21105 0.00006 0.00000 0.01338 0.01341 -1.19764 D70 0.94654 0.00012 0.00000 0.01530 0.01531 0.96185 D71 2.96235 0.00004 0.00000 0.01583 0.01585 2.97820 D72 0.54093 0.00005 0.00000 0.01971 0.01971 0.56064 D73 2.69852 0.00011 0.00000 0.02163 0.02160 2.72013 D74 -1.56886 0.00003 0.00000 0.02216 0.02215 -1.54671 D75 -2.97636 -0.00005 0.00000 0.00610 0.00612 -2.97023 D76 -0.81876 0.00001 0.00000 0.00801 0.00802 -0.81074 D77 1.19704 -0.00006 0.00000 0.00855 0.00856 1.20561 D78 0.02745 -0.00008 0.00000 -0.02395 -0.02395 0.00350 D79 -2.13114 -0.00012 0.00000 -0.02612 -0.02611 -2.15724 D80 2.12275 -0.00011 0.00000 -0.02761 -0.02762 2.09513 D81 2.18857 0.00005 0.00000 -0.02412 -0.02413 2.16444 D82 0.02998 0.00001 0.00000 -0.02628 -0.02628 0.00370 D83 -1.99932 0.00002 0.00000 -0.02778 -0.02779 -2.02711 D84 -2.06092 -0.00014 0.00000 -0.02677 -0.02677 -2.08769 D85 2.06367 -0.00018 0.00000 -0.02894 -0.02892 2.03475 D86 0.03437 -0.00017 0.00000 -0.03043 -0.03043 0.00394 Item Value Threshold Converged? Maximum Force 0.001979 0.000450 NO RMS Force 0.000345 0.000300 NO Maximum Displacement 0.055781 0.001800 NO RMS Displacement 0.011402 0.001200 NO Predicted change in Energy=-6.080563D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.078052 -0.041738 -0.406838 2 6 0 -0.258339 0.681851 0.911631 3 1 0 0.126243 1.321074 1.710211 4 6 0 -0.221663 -0.725689 0.882449 5 1 0 0.184684 -1.375675 1.661754 6 6 0 -1.375365 -1.173044 0.051828 7 6 0 -1.435158 1.104300 0.102518 8 8 0 -1.819143 -2.257948 -0.288597 9 8 0 -1.938433 2.177621 -0.188290 10 6 0 1.342397 1.402658 -0.359057 11 6 0 0.937792 0.746110 -1.519056 12 6 0 0.978600 -0.650069 -1.536850 13 6 0 1.418577 -1.310228 -0.391101 14 1 0 1.155874 2.482899 -0.243795 15 1 0 0.447881 1.297926 -2.335630 16 1 0 0.521682 -1.209176 -2.367523 17 1 0 1.299130 -2.402903 -0.305146 18 6 0 2.432849 0.828657 0.478376 19 1 0 2.343197 1.198309 1.534325 20 1 0 3.408508 1.228379 0.082768 21 6 0 2.474363 -0.693818 0.462834 22 1 0 2.401670 -1.089374 1.510828 23 1 0 3.472022 -1.030766 0.063461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.360783 0.000000 3 H 3.346351 1.092812 0.000000 4 C 2.361404 1.408320 2.235054 0.000000 5 H 3.343417 2.234361 2.697818 1.093122 0.000000 6 C 1.408544 2.329731 3.350475 1.490331 2.250928 7 C 1.409312 1.489305 2.251586 2.330176 3.347444 8 O 2.234413 3.538231 4.537528 2.504219 2.932166 9 O 2.234460 2.503971 2.932723 3.538784 4.533895 10 C 3.713224 2.167156 2.401574 2.918472 3.625343 11 C 3.309539 2.709815 3.378959 3.045941 3.897011 12 C 3.315134 3.049441 3.892984 2.701732 3.374592 13 C 3.719640 2.911621 3.606853 2.157314 2.396036 14 H 4.105928 2.564913 2.495620 3.668933 4.411680 15 H 3.448953 3.379793 4.058672 3.859967 4.816274 16 H 3.459163 3.864876 4.815231 3.368774 4.046772 17 H 4.121990 3.663600 4.393784 2.556608 2.483120 18 C 4.678613 2.729790 2.660889 3.102531 3.363586 19 H 4.985305 2.724420 2.227306 3.271882 3.361668 20 H 5.652898 3.798878 3.664755 4.199526 4.434788 21 C 4.680386 3.092175 3.336077 2.728671 2.673007 22 H 4.984264 3.251449 3.320781 2.721948 2.240485 23 H 5.657090 4.191425 4.408761 3.795671 3.671525 6 7 8 9 10 6 C 0.000000 7 C 2.278692 0.000000 8 O 1.220592 3.406630 0.000000 9 O 3.406120 1.220604 4.438306 0.000000 10 C 3.766868 2.831409 4.837389 3.375437 0.000000 11 C 3.391390 2.896325 4.259001 3.477475 1.392968 12 C 2.887655 3.404639 3.459881 4.280599 2.394417 13 C 2.832157 3.770598 3.375131 4.845177 2.714145 14 H 4.456509 2.955319 5.597174 3.109824 1.102269 15 H 3.889714 3.086729 4.687642 3.328578 2.172089 16 H 3.074630 3.909283 3.301715 4.719281 3.395465 17 H 2.965284 4.465758 3.121684 5.610407 3.806189 18 C 4.323337 3.895988 5.309879 4.623014 1.489918 19 H 4.652828 4.041642 5.709100 4.717924 2.151337 20 H 5.352872 4.845295 6.294500 5.437308 2.120000 21 C 3.901152 4.318264 4.630912 5.304893 2.520330 22 H 4.049898 4.638619 4.734845 5.691815 3.290707 23 H 4.849488 5.351676 5.443009 6.295248 3.261192 11 12 13 14 15 11 C 0.000000 12 C 1.396889 0.000000 13 C 2.394152 1.393603 0.000000 14 H 2.165707 3.393951 3.805066 0.000000 15 H 1.100594 2.171266 3.394983 2.506230 0.000000 16 H 2.171678 1.100632 2.172757 4.306255 2.508390 17 H 3.394175 2.166162 1.102540 4.888287 4.306231 18 C 2.496346 2.891817 2.521818 2.211044 3.475477 19 H 3.391575 3.835458 3.294684 2.494317 4.310301 20 H 2.983767 3.472202 3.260201 2.599005 3.823454 21 C 2.891770 2.497590 1.491258 3.511306 3.988117 22 H 3.833033 3.392117 2.152344 4.170353 4.930693 23 H 3.476200 2.987152 2.121642 4.219572 4.508200 16 17 18 19 20 16 H 0.000000 17 H 2.506553 0.000000 18 C 3.988040 3.513148 0.000000 19 H 4.933387 4.176417 1.122367 0.000000 20 H 4.503262 4.217365 1.126141 1.800780 0.000000 21 C 3.476993 2.211773 1.523120 2.178404 2.170696 22 H 4.311649 2.497742 2.178479 2.288551 2.902595 23 H 3.827011 2.596169 2.170135 2.899390 2.260120 21 22 23 21 C 0.000000 22 H 1.122515 0.000000 23 H 1.126213 1.801100 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 2.155106 0.001746 0.219307 2 6 0 0.276540 0.705001 -1.025569 3 1 0 -0.149506 1.350917 -1.797266 4 6 0 0.277362 -0.703319 -1.026963 5 1 0 -0.136349 -1.346848 -1.807751 6 6 0 1.467914 -1.137674 -0.242739 7 6 0 1.466927 1.141018 -0.243970 8 8 0 1.950229 -2.217492 0.059271 9 8 0 1.951085 2.220812 0.055209 10 6 0 -1.301498 1.355148 0.309973 11 6 0 -0.843597 0.684611 1.441814 12 6 0 -0.847557 -0.712217 1.429424 13 6 0 -1.306163 -1.358861 0.283273 14 1 0 -1.146814 2.442223 0.213342 15 1 0 -0.342667 1.231447 2.255047 16 1 0 -0.350303 -1.276832 2.232755 17 1 0 -1.161155 -2.445842 0.169082 18 6 0 -2.402548 0.770584 -0.506010 19 1 0 -2.355874 1.165313 -1.555638 20 1 0 -3.375294 1.135482 -0.071488 21 6 0 -2.404006 -0.752435 -0.523473 22 1 0 -2.354157 -1.123087 -1.581855 23 1 0 -3.379487 -1.124440 -0.101092 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2583018 0.8576055 0.6506928 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.5987300558 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\endo\JOH_endo_OST2_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 -0.004273 -0.000213 0.003278 Ang= -0.62 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.514965338142E-01 A.U. after 14 cycles NFock= 13 Conv=0.54D-08 -V/T= 0.9989 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 0.000285629 0.000128682 0.000287299 2 6 -0.000079934 0.000369234 -0.000514481 3 1 -0.000185023 -0.000010398 0.000023249 4 6 -0.000464959 -0.000213453 -0.000048031 5 1 0.000062018 0.000001729 -0.000072185 6 6 0.000295459 -0.000201139 0.000125176 7 6 0.000119239 0.000023543 0.000081578 8 8 0.000044367 -0.000012628 0.000077805 9 8 0.000149348 -0.000007171 0.000036362 10 6 -0.000378482 0.000051000 -0.000133344 11 6 -0.000027823 0.000356911 -0.000021329 12 6 -0.000029303 -0.000348747 0.000382795 13 6 0.000370263 0.000112091 -0.000081903 14 1 -0.000039703 0.000046660 -0.000002410 15 1 0.000018168 0.000046077 -0.000054702 16 1 0.000090795 -0.000013132 -0.000030501 17 1 0.000001175 0.000108280 -0.000018885 18 6 0.000127622 -0.000289626 0.000154820 19 1 0.000032409 0.000011356 0.000066733 20 1 0.000023845 -0.000071788 -0.000001457 21 6 -0.000234865 -0.000117741 -0.000177904 22 1 -0.000048044 0.000011282 -0.000080369 23 1 -0.000132201 0.000018976 0.000001684 ------------------------------------------------------------------- Cartesian Forces: Max 0.000514481 RMS 0.000174621 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000524534 RMS 0.000102514 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 12 13 20 31 32 36 38 39 41 42 43 44 45 46 48 49 50 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 --- -0.09606 0.00112 0.00432 0.00809 0.00909 Eigenvalues --- 0.01191 0.01290 0.01679 0.01784 0.02317 Eigenvalues --- 0.02479 0.02536 0.03207 0.03438 0.03589 Eigenvalues --- 0.04301 0.04457 0.04793 0.04899 0.05445 Eigenvalues --- 0.06632 0.06853 0.07228 0.07319 0.08121 Eigenvalues --- 0.08490 0.08832 0.09322 0.09833 0.10331 Eigenvalues --- 0.10884 0.12565 0.13366 0.15040 0.15728 Eigenvalues --- 0.15824 0.20545 0.22531 0.24980 0.27519 Eigenvalues --- 0.29432 0.31456 0.32799 0.35171 0.35627 Eigenvalues --- 0.35659 0.35781 0.35828 0.35857 0.36287 Eigenvalues --- 0.36885 0.37092 0.37291 0.37939 0.40726 Eigenvalues --- 0.42917 0.48357 0.51817 0.56182 0.58052 Eigenvalues --- 0.75894 1.10431 1.213991000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R6 R9 R4 D49 R12 1 0.56313 0.55267 -0.16434 -0.15107 -0.14869 D6 R17 D68 D14 D8 1 0.14051 -0.12845 0.12311 -0.12216 -0.12016 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07080 -0.00647 -0.00004 -0.09606 2 R2 0.07039 0.00536 -0.00003 0.00112 3 R3 -0.00092 -0.00636 -0.00020 0.00432 4 R4 0.00254 -0.16434 0.00000 0.00809 5 R5 0.00029 -0.02427 0.00011 0.00909 6 R6 -0.48927 0.56313 -0.00001 0.01191 7 R7 -0.00095 -0.00676 0.00003 0.01290 8 R8 0.00045 -0.02588 -0.00007 0.01679 9 R9 -0.42649 0.55267 0.00006 0.01784 10 R10 -0.00261 -0.01252 -0.00003 0.02317 11 R11 -0.00261 -0.01247 -0.00004 0.02479 12 R12 0.00660 -0.14869 0.00000 0.02536 13 R13 -0.00188 -0.00392 -0.00001 0.03207 14 R14 0.00501 -0.05071 0.00001 0.03438 15 R15 -0.10353 0.09157 -0.00004 0.03589 16 R16 -0.00248 0.00394 0.00006 0.04301 17 R17 0.00975 -0.12845 -0.00003 0.04457 18 R18 -0.00248 0.00547 -0.00002 0.04793 19 R19 -0.00191 -0.00117 -0.00004 0.04899 20 R20 0.00971 -0.03392 0.00007 0.05445 21 R21 -0.00321 -0.00237 0.00003 0.06632 22 R22 -0.00373 0.00382 -0.00002 0.06853 23 R23 -0.09771 -0.01779 -0.00003 0.07228 24 R24 -0.00322 0.00131 -0.00001 0.07319 25 R25 -0.00373 0.00337 -0.00005 0.08121 26 A1 0.06422 -0.03097 0.00007 0.08490 27 A2 0.06321 0.04021 -0.00002 0.08832 28 A3 -0.15509 -0.00134 0.00000 0.09322 29 A4 0.03434 -0.07535 -0.00007 0.09833 30 A5 0.03953 0.02185 -0.00013 0.10331 31 A6 0.01033 -0.01111 0.00001 0.10884 32 A7 0.04614 -0.03573 0.00012 0.12565 33 A8 0.06843 0.03945 0.00011 0.13366 34 A9 0.03921 0.02625 0.00004 0.15040 35 A10 0.06605 -0.02636 0.00002 0.15728 36 A11 -0.16222 0.00117 0.00002 0.15824 37 A12 0.00037 -0.06042 0.00011 0.20545 38 A13 0.02701 -0.04652 0.00008 0.22531 39 A14 -0.07285 -0.00776 0.00005 0.24980 40 A15 0.06987 0.00103 0.00006 0.27519 41 A16 0.00388 0.00677 -0.00017 0.29432 42 A17 -0.07302 -0.00898 -0.00038 0.31456 43 A18 0.07000 -0.00610 0.00052 0.32799 44 A19 0.00405 0.01529 0.00004 0.35171 45 A20 0.01234 -0.04116 -0.00011 0.35627 46 A21 0.02002 -0.03292 0.00001 0.35659 47 A22 0.00923 -0.04757 0.00006 0.35781 48 A23 0.02097 0.02121 -0.00013 0.35828 49 A24 -0.06719 0.03111 -0.00008 0.35857 50 A25 0.02974 -0.00544 0.00004 0.36287 51 A26 0.02400 0.01695 -0.00048 0.36885 52 A27 -0.00466 0.00945 -0.00032 0.37092 53 A28 -0.01960 -0.03094 0.00035 0.37291 54 A29 0.02724 0.01153 0.00022 0.37939 55 A30 -0.02065 -0.02632 -0.00060 0.40726 56 A31 -0.00692 0.01179 -0.00023 0.42917 57 A32 -0.01605 -0.02999 -0.00031 0.48357 58 A33 0.07430 -0.05166 0.00002 0.51817 59 A34 -0.01458 -0.04437 0.00003 0.56182 60 A35 0.02430 0.01939 -0.00009 0.58052 61 A36 -0.07440 0.02397 0.00004 0.75894 62 A37 0.03284 0.00583 -0.00003 1.10431 63 A38 0.00002 0.00577 -0.00006 1.21399 64 A39 -0.00094 -0.01506 0.000001000.00000 65 A40 0.01965 0.01977 0.000001000.00000 66 A41 0.00109 0.00065 0.000001000.00000 67 A42 -0.01743 0.00051 0.000001000.00000 68 A43 -0.00310 -0.01342 0.000001000.00000 69 A44 0.02486 0.01054 0.000001000.00000 70 A45 -0.00344 0.01123 0.000001000.00000 71 A46 -0.00064 -0.00984 0.000001000.00000 72 A47 -0.01804 0.00536 0.000001000.00000 73 A48 -0.00553 -0.01602 0.000001000.00000 74 A49 0.00184 -0.00285 0.000001000.00000 75 D1 -0.23638 0.03906 0.000001000.00000 76 D2 -0.13388 0.04221 0.000001000.00000 77 D3 0.23554 -0.02985 0.000001000.00000 78 D4 0.13516 -0.05007 0.000001000.00000 79 D5 0.00362 0.00550 0.000001000.00000 80 D6 -0.15749 0.14051 0.000001000.00000 81 D7 -0.08288 0.08821 0.000001000.00000 82 D8 0.16001 -0.12016 0.000001000.00000 83 D9 -0.00110 0.01485 0.000001000.00000 84 D10 0.07352 -0.03744 0.000001000.00000 85 D11 0.08715 -0.08448 0.000001000.00000 86 D12 -0.07396 0.05053 0.000001000.00000 87 D13 0.00066 -0.00177 0.000001000.00000 88 D14 -0.06690 -0.12216 0.000001000.00000 89 D15 0.06041 -0.09678 0.000001000.00000 90 D16 -0.14382 0.00845 0.000001000.00000 91 D17 -0.01651 0.03384 0.000001000.00000 92 D18 -0.10187 -0.01118 0.000001000.00000 93 D19 0.02544 0.01420 0.000001000.00000 94 D20 0.04685 0.02202 0.000001000.00000 95 D21 0.07600 0.02673 0.000001000.00000 96 D22 0.11164 0.00606 0.000001000.00000 97 D23 -0.03595 0.00989 0.000001000.00000 98 D24 -0.00680 0.01461 0.000001000.00000 99 D25 0.02885 -0.00606 0.000001000.00000 100 D26 -0.10119 0.00401 0.000001000.00000 101 D27 -0.07204 0.00872 0.000001000.00000 102 D28 -0.03639 -0.01195 0.000001000.00000 103 D29 0.14603 -0.03355 0.000001000.00000 104 D30 0.01631 -0.03747 0.000001000.00000 105 D31 0.07075 0.10486 0.000001000.00000 106 D32 -0.05897 0.10093 0.000001000.00000 107 D33 0.05042 0.00561 0.000001000.00000 108 D34 -0.07929 0.00168 0.000001000.00000 109 D35 0.04476 -0.00345 0.000001000.00000 110 D36 0.00670 -0.00470 0.000001000.00000 111 D37 -0.03683 0.00738 0.000001000.00000 112 D38 -0.04298 -0.01682 0.000001000.00000 113 D39 -0.08105 -0.01808 0.000001000.00000 114 D40 -0.12458 -0.00599 0.000001000.00000 115 D41 0.12014 -0.00234 0.000001000.00000 116 D42 0.08207 -0.00359 0.000001000.00000 117 D43 0.03855 0.00849 0.000001000.00000 118 D44 0.03027 -0.04391 0.000001000.00000 119 D45 0.02667 -0.07709 0.000001000.00000 120 D46 -0.00648 0.01513 0.000001000.00000 121 D47 -0.01008 -0.01806 0.000001000.00000 122 D48 0.03408 -0.11789 0.000001000.00000 123 D49 0.03048 -0.15107 0.000001000.00000 124 D50 -0.01372 0.01394 0.000001000.00000 125 D51 -0.01450 0.01852 0.000001000.00000 126 D52 -0.02223 0.03349 0.000001000.00000 127 D53 -0.02080 0.08472 0.000001000.00000 128 D54 -0.02158 0.08930 0.000001000.00000 129 D55 -0.02931 0.10427 0.000001000.00000 130 D56 0.01919 -0.04902 0.000001000.00000 131 D57 0.01841 -0.04444 0.000001000.00000 132 D58 0.01068 -0.02948 0.000001000.00000 133 D59 0.00196 0.01324 0.000001000.00000 134 D60 -0.00077 -0.00501 0.000001000.00000 135 D61 0.00405 0.04223 0.000001000.00000 136 D62 0.00132 0.02398 0.000001000.00000 137 D63 -0.07740 0.03591 0.000001000.00000 138 D64 0.00678 -0.03879 0.000001000.00000 139 D65 -0.03431 0.10088 0.000001000.00000 140 D66 -0.07327 0.05815 0.000001000.00000 141 D67 0.01091 -0.01655 0.000001000.00000 142 D68 -0.03018 0.12311 0.000001000.00000 143 D69 0.07263 -0.04677 0.000001000.00000 144 D70 0.06445 -0.02342 0.000001000.00000 145 D71 0.06447 -0.02639 0.000001000.00000 146 D72 0.03023 -0.10382 0.000001000.00000 147 D73 0.02206 -0.08047 0.000001000.00000 148 D74 0.02208 -0.08344 0.000001000.00000 149 D75 -0.01009 0.03363 0.000001000.00000 150 D76 -0.01827 0.05699 0.000001000.00000 151 D77 -0.01824 0.05402 0.000001000.00000 152 D78 -0.00202 0.00162 0.000001000.00000 153 D79 -0.00176 -0.02490 0.000001000.00000 154 D80 0.00942 -0.01526 0.000001000.00000 155 D81 -0.00105 0.02397 0.000001000.00000 156 D82 -0.00079 -0.00254 0.000001000.00000 157 D83 0.01038 0.00709 0.000001000.00000 158 D84 -0.01141 0.01730 0.000001000.00000 159 D85 -0.01115 -0.00921 0.000001000.00000 160 D86 0.00003 0.00042 0.000001000.00000 RFO step: Lambda0=1.953390969D-08 Lambda=-1.70741618D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00605415 RMS(Int)= 0.00001500 Iteration 2 RMS(Cart)= 0.00002193 RMS(Int)= 0.00000508 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000508 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66176 0.00006 0.00000 0.00062 0.00061 2.66238 R2 2.66321 -0.00010 0.00000 -0.00054 -0.00054 2.66267 R3 2.06512 -0.00005 0.00000 0.00020 0.00020 2.06532 R4 2.66134 0.00025 0.00000 0.00040 0.00039 2.66173 R5 2.81438 -0.00052 0.00000 -0.00049 -0.00049 2.81389 R6 4.09533 -0.00021 0.00000 -0.00893 -0.00893 4.08640 R7 2.06570 -0.00003 0.00000 -0.00035 -0.00035 2.06535 R8 2.81632 -0.00051 0.00000 -0.00223 -0.00223 2.81409 R9 4.07673 0.00002 0.00000 0.00993 0.00993 4.08666 R10 2.30659 -0.00003 0.00000 -0.00003 -0.00003 2.30656 R11 2.30661 -0.00008 0.00000 -0.00012 -0.00012 2.30648 R12 2.63233 -0.00007 0.00000 0.00009 0.00009 2.63241 R13 2.08299 0.00005 0.00000 0.00018 0.00018 2.08317 R14 2.81554 0.00031 0.00000 0.00137 0.00137 2.81691 R15 2.63974 0.00033 0.00000 0.00087 0.00087 2.64060 R16 2.07982 0.00006 0.00000 0.00010 0.00010 2.07992 R17 2.63353 -0.00022 0.00000 -0.00121 -0.00121 2.63232 R18 2.07989 -0.00001 0.00000 -0.00001 -0.00001 2.07989 R19 2.08350 -0.00011 0.00000 -0.00038 -0.00038 2.08312 R20 2.81807 -0.00049 0.00000 -0.00163 -0.00163 2.81644 R21 2.12097 0.00006 0.00000 0.00013 0.00013 2.12110 R22 2.12810 0.00000 0.00000 -0.00004 -0.00004 2.12806 R23 2.87828 -0.00012 0.00000 -0.00040 -0.00039 2.87789 R24 2.12125 -0.00008 0.00000 -0.00015 -0.00015 2.12109 R25 2.12823 -0.00012 0.00000 -0.00027 -0.00027 2.12797 A1 1.88375 0.00023 0.00000 0.00071 0.00071 1.88446 A2 2.20258 -0.00003 0.00000 -0.00087 -0.00088 2.20170 A3 2.10501 -0.00006 0.00000 -0.00189 -0.00190 2.10311 A4 1.54477 0.00005 0.00000 0.00184 0.00185 1.54662 A5 1.86797 0.00008 0.00000 -0.00044 -0.00044 1.86752 A6 1.87657 0.00001 0.00000 0.00120 0.00118 1.87775 A7 1.74240 -0.00006 0.00000 0.00349 0.00350 1.74590 A8 2.20086 0.00001 0.00000 0.00093 0.00093 2.20178 A9 1.86648 0.00006 0.00000 0.00103 0.00103 1.86751 A10 1.87847 -0.00003 0.00000 -0.00105 -0.00107 1.87740 A11 2.10205 -0.00005 0.00000 0.00106 0.00105 2.10310 A12 1.54791 0.00001 0.00000 -0.00155 -0.00154 1.54637 A13 1.74998 -0.00002 0.00000 -0.00354 -0.00353 1.74645 A14 1.90349 -0.00020 0.00000 -0.00087 -0.00087 1.90262 A15 2.02828 0.00019 0.00000 0.00033 0.00033 2.02861 A16 2.35139 0.00001 0.00000 0.00053 0.00053 2.35192 A17 1.90302 -0.00017 0.00000 -0.00041 -0.00041 1.90261 A18 2.02736 0.00022 0.00000 0.00100 0.00100 2.02836 A19 2.35275 -0.00006 0.00000 -0.00058 -0.00058 2.35217 A20 1.68803 0.00010 0.00000 0.00058 0.00058 1.68861 A21 1.71091 -0.00001 0.00000 0.00030 0.00031 1.71122 A22 1.65379 -0.00011 0.00000 0.00170 0.00170 1.65548 A23 2.09421 -0.00001 0.00000 -0.00030 -0.00030 2.09391 A24 2.09332 -0.00008 0.00000 -0.00061 -0.00061 2.09271 A25 2.02933 0.00009 0.00000 -0.00009 -0.00008 2.02924 A26 2.06373 -0.00013 0.00000 -0.00051 -0.00051 2.06322 A27 2.10695 0.00005 0.00000 0.00028 0.00028 2.10722 A28 2.09981 0.00008 0.00000 0.00035 0.00035 2.10016 A29 2.06260 0.00008 0.00000 0.00077 0.00077 2.06337 A30 2.10043 -0.00003 0.00000 -0.00029 -0.00030 2.10013 A31 2.10705 -0.00005 0.00000 0.00002 0.00002 2.10708 A32 1.68802 0.00002 0.00000 0.00038 0.00038 1.68840 A33 1.71140 0.00002 0.00000 -0.00057 -0.00057 1.71083 A34 1.65916 -0.00006 0.00000 -0.00434 -0.00434 1.65481 A35 2.09366 0.00000 0.00000 0.00032 0.00032 2.09398 A36 2.09266 0.00004 0.00000 0.00067 0.00067 2.09333 A37 2.02830 -0.00004 0.00000 0.00075 0.00074 2.02904 A38 1.92139 0.00003 0.00000 0.00019 0.00019 1.92158 A39 1.87537 0.00005 0.00000 -0.00013 -0.00013 1.87524 A40 1.98156 -0.00003 0.00000 0.00045 0.00045 1.98200 A41 1.85752 0.00000 0.00000 0.00024 0.00024 1.85776 A42 1.91876 0.00002 0.00000 0.00018 0.00018 1.91895 A43 1.90456 -0.00006 0.00000 -0.00096 -0.00096 1.90360 A44 1.98201 0.00014 0.00000 0.00011 0.00011 1.98211 A45 1.92102 -0.00007 0.00000 0.00017 0.00017 1.92119 A46 1.87595 -0.00007 0.00000 -0.00039 -0.00039 1.87556 A47 1.91872 -0.00001 0.00000 0.00021 0.00020 1.91892 A48 1.90374 -0.00003 0.00000 0.00000 0.00000 1.90374 A49 1.85773 0.00004 0.00000 -0.00013 -0.00013 1.85760 D1 -0.00993 0.00002 0.00000 0.00022 0.00022 -0.00971 D2 3.12435 0.00001 0.00000 -0.00080 -0.00079 3.12356 D3 0.01129 -0.00003 0.00000 -0.00133 -0.00133 0.00996 D4 -3.12169 -0.00002 0.00000 -0.00181 -0.00182 -3.12350 D5 0.01576 -0.00006 0.00000 -0.01546 -0.01547 0.00029 D6 2.65734 -0.00003 0.00000 -0.00902 -0.00901 2.64832 D7 -1.75844 -0.00005 0.00000 -0.01301 -0.01300 -1.77144 D8 -2.63941 -0.00003 0.00000 -0.00822 -0.00823 -2.64763 D9 0.00218 0.00000 0.00000 -0.00178 -0.00178 0.00040 D10 1.86959 -0.00002 0.00000 -0.00577 -0.00576 1.86383 D11 1.78507 -0.00001 0.00000 -0.01247 -0.01248 1.77260 D12 -1.85653 0.00002 0.00000 -0.00602 -0.00602 -1.86256 D13 0.01088 0.00001 0.00000 -0.01001 -0.01001 0.00087 D14 -2.69624 0.00004 0.00000 0.00842 0.00842 -2.68783 D15 0.43445 0.00003 0.00000 0.00904 0.00904 0.44349 D16 -0.00837 0.00002 0.00000 0.00198 0.00198 -0.00638 D17 3.12233 0.00001 0.00000 0.00260 0.00261 3.12493 D18 1.94424 0.00003 0.00000 0.00455 0.00453 1.94877 D19 -1.20825 0.00003 0.00000 0.00517 0.00515 -1.20309 D20 -3.06004 0.00001 0.00000 0.00868 0.00868 -3.05136 D21 -0.93667 0.00002 0.00000 0.00858 0.00858 -0.92808 D22 1.11245 0.00009 0.00000 0.00889 0.00889 1.12134 D23 0.99464 0.00002 0.00000 0.00867 0.00867 1.00331 D24 3.11801 0.00004 0.00000 0.00857 0.00857 3.12658 D25 -1.11606 0.00010 0.00000 0.00887 0.00888 -1.10718 D26 -0.95124 -0.00005 0.00000 0.00736 0.00736 -0.94389 D27 1.17213 -0.00004 0.00000 0.00726 0.00726 1.17939 D28 -3.06194 0.00003 0.00000 0.00756 0.00756 -3.05437 D29 0.00469 -0.00001 0.00000 0.00102 0.00102 0.00571 D30 -3.12768 0.00000 0.00000 0.00232 0.00231 -3.12537 D31 2.68029 0.00003 0.00000 0.00699 0.00699 2.68728 D32 -0.45208 0.00005 0.00000 0.00828 0.00828 -0.44380 D33 -1.95256 0.00001 0.00000 0.00326 0.00328 -1.94928 D34 1.19826 0.00003 0.00000 0.00456 0.00457 1.20283 D35 -1.01418 0.00002 0.00000 0.00942 0.00942 -1.00477 D36 -3.13710 0.00001 0.00000 0.00913 0.00912 -3.12797 D37 1.09685 0.00006 0.00000 0.00935 0.00934 1.10619 D38 3.04074 0.00001 0.00000 0.00924 0.00924 3.04998 D39 0.91783 0.00000 0.00000 0.00895 0.00895 0.92678 D40 -1.13141 0.00005 0.00000 0.00917 0.00917 -1.12224 D41 0.93377 0.00006 0.00000 0.00876 0.00875 0.94252 D42 -1.18914 0.00005 0.00000 0.00846 0.00846 -1.18068 D43 3.04481 0.00010 0.00000 0.00868 0.00868 3.05348 D44 -1.14831 0.00002 0.00000 -0.00167 -0.00166 -1.14996 D45 1.82324 0.00004 0.00000 -0.00088 -0.00087 1.82237 D46 -2.95151 -0.00003 0.00000 -0.00230 -0.00230 -2.95382 D47 0.02003 0.00000 0.00000 -0.00152 -0.00152 0.01852 D48 0.58739 -0.00006 0.00000 0.00055 0.00055 0.58794 D49 -2.72425 -0.00004 0.00000 0.00134 0.00134 -2.72292 D50 -0.96937 0.00004 0.00000 0.00208 0.00208 -0.96729 D51 -2.98534 0.00000 0.00000 0.00177 0.00177 -2.98357 D52 1.19014 0.00006 0.00000 0.00279 0.00279 1.19293 D53 -2.72456 0.00000 0.00000 0.00050 0.00050 -2.72406 D54 1.54266 -0.00004 0.00000 0.00019 0.00019 1.54285 D55 -0.56504 0.00002 0.00000 0.00121 0.00121 -0.56383 D56 0.80007 -0.00001 0.00000 0.00329 0.00329 0.80337 D57 -1.21590 -0.00005 0.00000 0.00299 0.00299 -1.21291 D58 2.95959 0.00001 0.00000 0.00400 0.00400 2.96359 D59 0.00309 -0.00004 0.00000 -0.00279 -0.00279 0.00030 D60 2.97271 0.00002 0.00000 0.00048 0.00047 2.97319 D61 -2.96918 -0.00007 0.00000 -0.00356 -0.00356 -2.97274 D62 0.00045 0.00000 0.00000 -0.00030 -0.00030 0.00014 D63 1.15228 -0.00002 0.00000 -0.00240 -0.00241 1.14987 D64 2.95592 0.00002 0.00000 -0.00276 -0.00276 2.95316 D65 -0.58956 0.00003 0.00000 0.00232 0.00232 -0.58725 D66 -1.81666 -0.00008 0.00000 -0.00564 -0.00565 -1.82231 D67 -0.01303 -0.00004 0.00000 -0.00600 -0.00600 -0.01903 D68 2.72468 -0.00003 0.00000 -0.00093 -0.00092 2.72375 D69 -1.19764 -0.00002 0.00000 0.00164 0.00165 -1.19599 D70 0.96185 0.00000 0.00000 0.00212 0.00212 0.96398 D71 2.97820 -0.00002 0.00000 0.00184 0.00184 2.98004 D72 0.56064 -0.00002 0.00000 -0.00039 -0.00039 0.56024 D73 2.72013 0.00000 0.00000 0.00009 0.00008 2.72021 D74 -1.54671 -0.00002 0.00000 -0.00019 -0.00020 -1.54691 D75 -2.97023 -0.00001 0.00000 0.00440 0.00441 -2.96583 D76 -0.81074 0.00002 0.00000 0.00488 0.00488 -0.80586 D77 1.20561 -0.00001 0.00000 0.00460 0.00460 1.21021 D78 0.00350 0.00000 0.00000 -0.00113 -0.00113 0.00237 D79 -2.15724 0.00001 0.00000 -0.00159 -0.00159 -2.15884 D80 2.09513 -0.00002 0.00000 -0.00155 -0.00155 2.09358 D81 2.16444 0.00003 0.00000 -0.00042 -0.00042 2.16402 D82 0.00370 0.00003 0.00000 -0.00088 -0.00088 0.00282 D83 -2.02711 0.00001 0.00000 -0.00084 -0.00084 -2.02795 D84 -2.08769 0.00000 0.00000 -0.00058 -0.00058 -2.08827 D85 2.03475 0.00000 0.00000 -0.00104 -0.00104 2.03371 D86 0.00394 -0.00002 0.00000 -0.00100 -0.00100 0.00294 Item Value Threshold Converged? Maximum Force 0.000525 0.000450 NO RMS Force 0.000103 0.000300 YES Maximum Displacement 0.032238 0.001800 NO RMS Displacement 0.006055 0.001200 NO Predicted change in Energy=-8.556357D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.077776 -0.048271 -0.404785 2 6 0 -0.259251 0.686246 0.907856 3 1 0 0.118641 1.329397 1.706621 4 6 0 -0.220583 -0.721586 0.886294 5 1 0 0.192462 -1.367261 1.665399 6 6 0 -1.373364 -1.176213 0.060472 7 6 0 -1.436177 1.101958 0.095892 8 8 0 -1.816711 -2.263882 -0.271537 9 8 0 -1.939361 2.173109 -0.202698 10 6 0 1.342401 1.403311 -0.355727 11 6 0 0.938739 0.750353 -1.518133 12 6 0 0.978022 -0.646287 -1.538909 13 6 0 1.418318 -1.309962 -0.396096 14 1 0 1.158890 2.484019 -0.239089 15 1 0 0.451435 1.304877 -2.334504 16 1 0 0.522087 -1.202773 -2.371873 17 1 0 1.295310 -2.402156 -0.311656 18 6 0 2.431891 0.825059 0.481322 19 1 0 2.341483 1.190902 1.538606 20 1 0 3.408298 1.225154 0.087998 21 6 0 2.473228 -0.697142 0.459999 22 1 0 2.400644 -1.096850 1.506338 23 1 0 3.470687 -1.032645 0.059310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.359995 0.000000 3 H 3.343688 1.092918 0.000000 4 C 2.359958 1.408528 2.234846 0.000000 5 H 3.343558 2.234906 2.697983 1.092935 0.000000 6 C 1.408869 2.329820 3.348726 1.489152 2.250356 7 C 1.409026 1.489046 2.250252 2.329746 3.348561 8 O 2.234914 3.538348 4.535454 2.503373 2.931285 9 O 2.234844 2.503370 2.931334 3.538270 4.535270 10 C 3.715791 2.162432 2.399235 2.915599 3.617095 11 C 3.313111 2.706421 3.377409 3.048262 3.895651 12 C 3.313874 3.048467 3.895552 2.706277 3.377055 13 C 3.716801 2.915369 3.616185 2.162569 2.399118 14 H 4.112901 2.560976 2.490193 3.666788 4.403796 15 H 3.457128 3.376489 4.054879 3.864156 4.817325 16 H 3.458554 3.864648 4.817547 3.376203 4.054044 17 H 4.114263 3.666347 4.402554 2.560729 2.489182 18 C 4.678139 2.728268 2.665866 3.097052 3.350126 19 H 4.984192 2.723296 2.233481 3.263020 3.343436 20 H 5.653446 3.796512 3.667785 4.194740 4.421584 21 C 4.677662 3.095283 3.347388 2.727442 2.665322 22 H 4.980778 3.257707 3.336814 2.719579 2.230356 23 H 5.654185 4.193692 4.419173 3.795541 3.665822 6 7 8 9 10 6 C 0.000000 7 C 2.279312 0.000000 8 O 1.220578 3.407152 0.000000 9 O 3.406988 1.220538 4.439219 0.000000 10 C 3.768627 2.831125 4.841010 3.374309 0.000000 11 C 3.398452 2.892911 4.269908 3.469591 1.393013 12 C 2.892725 3.399602 3.468916 4.271484 2.394482 13 C 2.831931 3.769291 3.375040 4.841817 2.714635 14 H 4.460869 2.959169 5.603376 3.114025 1.102366 15 H 3.901488 3.084004 4.704929 3.318784 2.172342 16 H 3.083787 3.903390 3.317731 4.707508 3.395502 17 H 2.960277 4.461607 3.115350 5.604286 3.806014 18 C 4.319974 3.897073 5.306503 4.625253 1.490643 19 H 4.646311 4.044756 5.701116 4.724669 2.152157 20 H 5.350852 4.846048 6.293119 5.438802 2.120510 21 C 3.896845 4.318887 4.625299 5.305511 2.521127 22 H 4.042272 4.641693 4.723228 5.696409 3.292107 23 H 4.846178 5.351185 5.438932 6.293975 3.261248 11 12 13 14 15 11 C 0.000000 12 C 1.397347 0.000000 13 C 2.394548 1.392963 0.000000 14 H 2.165645 3.394269 3.806080 0.000000 15 H 1.100648 2.171937 3.395538 2.506319 0.000000 16 H 2.171905 1.100628 2.172191 4.306590 2.508924 17 H 3.394266 2.165617 1.102338 4.888618 4.306523 18 C 2.496579 2.891354 2.521013 2.211713 3.475818 19 H 3.391966 3.834761 3.293877 2.496173 4.311178 20 H 2.983926 3.472083 3.259015 2.598377 3.823338 21 C 2.891869 2.496770 1.490396 3.512264 3.988105 22 H 3.833634 3.391222 2.151659 4.172660 4.931509 23 H 3.475366 2.986127 2.120499 4.219049 4.506689 16 17 18 19 20 16 H 0.000000 17 H 2.506170 0.000000 18 C 3.987502 3.512200 0.000000 19 H 4.932720 4.174687 1.122437 0.000000 20 H 4.502888 4.216849 1.126122 1.800981 0.000000 21 C 3.475933 2.211337 1.522912 2.178408 2.169784 22 H 4.310535 2.496134 2.178387 2.288744 2.901510 23 H 3.825419 2.597198 2.169851 2.899583 2.258843 21 22 23 21 C 0.000000 22 H 1.122435 0.000000 23 H 1.126072 1.800835 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 2.154859 0.000184 0.218960 2 6 0 0.277396 0.704225 -1.025641 3 1 0 -0.142308 1.348884 -1.802001 4 6 0 0.277675 -0.704302 -1.025742 5 1 0 -0.141529 -1.349099 -1.802281 6 6 0 1.467326 -1.139520 -0.242869 7 6 0 1.467097 1.139792 -0.243241 8 8 0 1.950098 -2.219488 0.057813 9 8 0 1.949970 2.219731 0.057224 10 6 0 -1.303377 1.357215 0.297566 11 6 0 -0.846433 0.697876 1.436408 12 6 0 -0.847097 -0.699471 1.435721 13 6 0 -1.304267 -1.357420 0.296228 14 1 0 -1.152984 2.444249 0.192935 15 1 0 -0.349406 1.253048 2.246452 16 1 0 -0.350715 -1.255876 2.245289 17 1 0 -1.154296 -2.444368 0.190385 18 6 0 -2.402074 0.761992 -0.515201 19 1 0 -2.354321 1.146406 -1.568676 20 1 0 -3.376384 1.128839 -0.085905 21 6 0 -2.401361 -0.760918 -0.517314 22 1 0 -2.350280 -1.142332 -1.571720 23 1 0 -3.376492 -1.129995 -0.091943 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577935 0.8579178 0.6508294 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6095392450 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\endo\JOH_endo_OST2_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.002054 0.000205 -0.000225 Ang= 0.24 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.515045310563E-01 A.U. after 13 cycles NFock= 12 Conv=0.93D-08 -V/T= 0.9989 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 -0.000102965 0.000039324 -0.000043117 2 6 0.000069463 -0.000083746 0.000122066 3 1 0.000030181 -0.000002159 0.000011509 4 6 0.000042654 0.000071262 0.000081549 5 1 0.000006996 0.000009082 0.000003910 6 6 0.000004618 -0.000031837 -0.000002030 7 6 -0.000045693 -0.000059666 -0.000090679 8 8 -0.000004304 0.000023094 -0.000020611 9 8 -0.000021020 0.000045956 -0.000021905 10 6 0.000077353 -0.000028123 0.000022249 11 6 0.000008473 -0.000075025 -0.000020699 12 6 -0.000008362 0.000082006 -0.000049051 13 6 -0.000074794 -0.000025937 -0.000017791 14 1 0.000003657 -0.000011038 0.000018109 15 1 -0.000004723 -0.000016394 0.000015518 16 1 -0.000010560 0.000009028 -0.000004321 17 1 0.000010699 -0.000027758 -0.000014558 18 6 -0.000053960 0.000069146 -0.000031359 19 1 -0.000025235 -0.000001586 -0.000024119 20 1 0.000002718 0.000019502 0.000008159 21 6 0.000054386 0.000003742 0.000057446 22 1 0.000010042 -0.000000078 0.000015809 23 1 0.000030373 -0.000008794 -0.000016083 ------------------------------------------------------------------- Cartesian Forces: Max 0.000122066 RMS 0.000042414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000148442 RMS 0.000024102 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 12 13 20 31 32 36 38 39 41 42 43 44 45 46 48 49 50 52 53 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 --- -0.09452 0.00047 0.00426 0.00718 0.00908 Eigenvalues --- 0.01182 0.01277 0.01670 0.01788 0.02304 Eigenvalues --- 0.02485 0.02545 0.03189 0.03446 0.03583 Eigenvalues --- 0.04287 0.04436 0.04790 0.04891 0.05399 Eigenvalues --- 0.06547 0.06852 0.07194 0.07321 0.08071 Eigenvalues --- 0.08431 0.08812 0.09307 0.09760 0.10216 Eigenvalues --- 0.10887 0.12528 0.13353 0.15044 0.15734 Eigenvalues --- 0.15829 0.20545 0.22532 0.24971 0.27519 Eigenvalues --- 0.29462 0.31530 0.32999 0.35169 0.35633 Eigenvalues --- 0.35662 0.35782 0.35835 0.35861 0.36278 Eigenvalues --- 0.36957 0.37128 0.37388 0.38050 0.40896 Eigenvalues --- 0.42955 0.48457 0.51863 0.56252 0.58036 Eigenvalues --- 0.75906 1.10437 1.213861000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R6 R9 R4 D49 R12 1 0.56168 0.55530 -0.16373 -0.15131 -0.14805 D6 R17 D8 D68 D48 1 0.13913 -0.12882 -0.12259 0.12079 -0.11859 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07063 -0.00581 0.00002 -0.09452 2 R2 0.07049 0.00548 -0.00002 0.00047 3 R3 -0.00093 -0.00620 0.00001 0.00426 4 R4 0.00254 -0.16373 0.00001 0.00718 5 R5 0.00049 -0.02287 0.00001 0.00908 6 R6 -0.48890 0.56168 0.00000 0.01182 7 R7 -0.00093 -0.00659 -0.00001 0.01277 8 R8 0.00039 -0.02498 0.00001 0.01670 9 R9 -0.42701 0.55530 0.00000 0.01788 10 R10 -0.00262 -0.01251 0.00000 0.02304 11 R11 -0.00261 -0.01236 0.00001 0.02485 12 R12 0.00649 -0.14805 0.00000 0.02545 13 R13 -0.00189 -0.00416 0.00001 0.03189 14 R14 0.00511 -0.05152 0.00000 0.03446 15 R15 -0.10346 0.09194 0.00001 0.03583 16 R16 -0.00249 0.00391 -0.00001 0.04287 17 R17 0.01003 -0.12882 -0.00001 0.04436 18 R18 -0.00248 0.00542 0.00001 0.04790 19 R19 -0.00189 -0.00107 0.00001 0.04891 20 R20 0.00959 -0.03224 0.00000 0.05399 21 R21 -0.00322 -0.00264 0.00004 0.06547 22 R22 -0.00373 0.00398 0.00000 0.06852 23 R23 -0.09774 -0.01716 0.00000 0.07194 24 R24 -0.00322 0.00141 0.00001 0.07321 25 R25 -0.00373 0.00383 0.00002 0.08071 26 A1 0.06424 -0.03139 0.00001 0.08431 27 A2 0.06310 0.03977 0.00002 0.08812 28 A3 -0.15518 0.00003 0.00000 0.09307 29 A4 0.03428 -0.07460 -0.00002 0.09760 30 A5 0.03917 0.02195 -0.00002 0.10216 31 A6 0.01006 -0.01035 0.00000 0.10887 32 A7 0.04630 -0.03772 0.00001 0.12528 33 A8 0.06861 0.03929 -0.00001 0.13353 34 A9 0.03958 0.02573 -0.00001 0.15044 35 A10 0.06625 -0.02743 0.00000 0.15734 36 A11 -0.16226 0.00114 0.00001 0.15829 37 A12 0.00047 -0.06091 0.00000 0.20545 38 A13 0.02686 -0.04503 -0.00001 0.22532 39 A14 -0.07296 -0.00705 0.00002 0.24971 40 A15 0.06997 0.00041 0.00000 0.27519 41 A16 0.00400 0.00670 0.00007 0.29462 42 A17 -0.07273 -0.00878 0.00008 0.31530 43 A18 0.06980 -0.00615 -0.00011 0.32999 44 A19 0.00390 0.01516 0.00000 0.35169 45 A20 0.01235 -0.04041 0.00002 0.35633 46 A21 0.01995 -0.03385 -0.00001 0.35662 47 A22 0.00931 -0.04820 -0.00002 0.35782 48 A23 0.02106 0.02146 0.00003 0.35835 49 A24 -0.06722 0.03175 0.00002 0.35861 50 A25 0.02955 -0.00571 0.00000 0.36278 51 A26 0.02387 0.01705 0.00007 0.36957 52 A27 -0.00462 0.00949 0.00008 0.37128 53 A28 -0.01951 -0.03099 -0.00012 0.37388 54 A29 0.02739 0.01112 -0.00006 0.38050 55 A30 -0.02075 -0.02606 0.00013 0.40896 56 A31 -0.00698 0.01215 0.00003 0.42955 57 A32 -0.01626 -0.02961 0.00009 0.48457 58 A33 0.07438 -0.05014 0.00001 0.51863 59 A34 -0.01438 -0.04418 -0.00001 0.56252 60 A35 0.02428 0.01876 -0.00005 0.58036 61 A36 -0.07444 0.02375 0.00001 0.75906 62 A37 0.03306 0.00528 0.00005 1.10437 63 A38 -0.00004 0.00454 0.00003 1.21386 64 A39 -0.00103 -0.01452 0.000001000.00000 65 A40 0.01987 0.01959 0.000001000.00000 66 A41 0.00111 0.00082 0.000001000.00000 67 A42 -0.01756 0.00047 0.000001000.00000 68 A43 -0.00308 -0.01264 0.000001000.00000 69 A44 0.02471 0.01024 0.000001000.00000 70 A45 -0.00345 0.01098 0.000001000.00000 71 A46 -0.00054 -0.00972 0.000001000.00000 72 A47 -0.01796 0.00504 0.000001000.00000 73 A48 -0.00554 -0.01555 0.000001000.00000 74 A49 0.00183 -0.00252 0.000001000.00000 75 D1 -0.23633 0.04469 0.000001000.00000 76 D2 -0.13407 0.05030 0.000001000.00000 77 D3 0.23565 -0.03652 0.000001000.00000 78 D4 0.13498 -0.06050 0.000001000.00000 79 D5 0.00371 0.00344 0.000001000.00000 80 D6 -0.15747 0.13913 0.000001000.00000 81 D7 -0.08296 0.08784 0.000001000.00000 82 D8 0.16011 -0.12259 0.000001000.00000 83 D9 -0.00107 0.01310 0.000001000.00000 84 D10 0.07344 -0.03819 0.000001000.00000 85 D11 0.08714 -0.08504 0.000001000.00000 86 D12 -0.07404 0.05066 0.000001000.00000 87 D13 0.00047 -0.00064 0.000001000.00000 88 D14 -0.06806 -0.11674 0.000001000.00000 89 D15 0.05946 -0.08663 0.000001000.00000 90 D16 -0.14397 0.01373 0.000001000.00000 91 D17 -0.01644 0.04385 0.000001000.00000 92 D18 -0.10207 -0.00581 0.000001000.00000 93 D19 0.02545 0.02430 0.000001000.00000 94 D20 0.04623 0.02147 0.000001000.00000 95 D21 0.07549 0.02637 0.000001000.00000 96 D22 0.11101 0.00500 0.000001000.00000 97 D23 -0.03659 0.00959 0.000001000.00000 98 D24 -0.00732 0.01449 0.000001000.00000 99 D25 0.02820 -0.00687 0.000001000.00000 100 D26 -0.10169 0.00431 0.000001000.00000 101 D27 -0.07242 0.00921 0.000001000.00000 102 D28 -0.03690 -0.01216 0.000001000.00000 103 D29 0.14583 -0.03585 0.000001000.00000 104 D30 0.01634 -0.04287 0.000001000.00000 105 D31 0.06958 0.10302 0.000001000.00000 106 D32 -0.05991 0.09599 0.000001000.00000 107 D33 0.05023 0.00409 0.000001000.00000 108 D34 -0.07927 -0.00294 0.000001000.00000 109 D35 0.04426 -0.00379 0.000001000.00000 110 D36 0.00623 -0.00482 0.000001000.00000 111 D37 -0.03720 0.00713 0.000001000.00000 112 D38 -0.04352 -0.01677 0.000001000.00000 113 D39 -0.08155 -0.01781 0.000001000.00000 114 D40 -0.12498 -0.00585 0.000001000.00000 115 D41 0.11959 -0.00276 0.000001000.00000 116 D42 0.08156 -0.00380 0.000001000.00000 117 D43 0.03813 0.00816 0.000001000.00000 118 D44 0.03023 -0.04454 0.000001000.00000 119 D45 0.02663 -0.07726 0.000001000.00000 120 D46 -0.00648 0.01504 0.000001000.00000 121 D47 -0.01008 -0.01768 0.000001000.00000 122 D48 0.03402 -0.11859 0.000001000.00000 123 D49 0.03042 -0.15131 0.000001000.00000 124 D50 -0.01389 0.01687 0.000001000.00000 125 D51 -0.01462 0.02160 0.000001000.00000 126 D52 -0.02244 0.03533 0.000001000.00000 127 D53 -0.02086 0.08694 0.000001000.00000 128 D54 -0.02158 0.09166 0.000001000.00000 129 D55 -0.02940 0.10539 0.000001000.00000 130 D56 0.01902 -0.04756 0.000001000.00000 131 D57 0.01830 -0.04284 0.000001000.00000 132 D58 0.01048 -0.02910 0.000001000.00000 133 D59 0.00199 0.01433 0.000001000.00000 134 D60 -0.00087 -0.00292 0.000001000.00000 135 D61 0.00410 0.04286 0.000001000.00000 136 D62 0.00124 0.02561 0.000001000.00000 137 D63 -0.07730 0.03501 0.000001000.00000 138 D64 0.00686 -0.03784 0.000001000.00000 139 D65 -0.03449 0.09962 0.000001000.00000 140 D66 -0.07306 0.05618 0.000001000.00000 141 D67 0.01110 -0.01668 0.000001000.00000 142 D68 -0.03025 0.12079 0.000001000.00000 143 D69 0.07239 -0.04562 0.000001000.00000 144 D70 0.06421 -0.02307 0.000001000.00000 145 D71 0.06428 -0.02572 0.000001000.00000 146 D72 0.03029 -0.10225 0.000001000.00000 147 D73 0.02212 -0.07970 0.000001000.00000 148 D74 0.02218 -0.08235 0.000001000.00000 149 D75 -0.01034 0.03307 0.000001000.00000 150 D76 -0.01851 0.05561 0.000001000.00000 151 D77 -0.01845 0.05296 0.000001000.00000 152 D78 -0.00201 0.00020 0.000001000.00000 153 D79 -0.00171 -0.02555 0.000001000.00000 154 D80 0.00944 -0.01639 0.000001000.00000 155 D81 -0.00105 0.02082 0.000001000.00000 156 D82 -0.00075 -0.00493 0.000001000.00000 157 D83 0.01040 0.00422 0.000001000.00000 158 D84 -0.01142 0.01478 0.000001000.00000 159 D85 -0.01112 -0.01097 0.000001000.00000 160 D86 0.00003 -0.00181 0.000001000.00000 RFO step: Lambda0=6.426935963D-09 Lambda=-9.34233453D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00334026 RMS(Int)= 0.00000536 Iteration 2 RMS(Cart)= 0.00000696 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 2.66238 0.00005 0.00000 0.00010 0.00010 2.66248 R2 2.66267 -0.00001 0.00000 -0.00003 -0.00002 2.66265 R3 2.06532 0.00002 0.00000 0.00008 0.00008 2.06540 R4 2.66173 -0.00007 0.00000 -0.00012 -0.00012 2.66161 R5 2.81389 0.00015 0.00000 0.00074 0.00074 2.81463 R6 4.08640 0.00001 0.00000 0.00019 0.00019 4.08660 R7 2.06535 0.00000 0.00000 -0.00002 -0.00002 2.06533 R8 2.81409 0.00009 0.00000 0.00031 0.00031 2.81440 R9 4.08666 0.00003 0.00000 -0.00069 -0.00069 4.08597 R10 2.30656 -0.00001 0.00000 -0.00001 -0.00001 2.30655 R11 2.30648 0.00005 0.00000 0.00009 0.00009 2.30657 R12 2.63241 0.00002 0.00000 0.00014 0.00014 2.63255 R13 2.08317 -0.00001 0.00000 0.00000 0.00000 2.08316 R14 2.81691 -0.00009 0.00000 -0.00043 -0.00043 2.81648 R15 2.64060 -0.00008 0.00000 -0.00040 -0.00040 2.64020 R16 2.07992 -0.00002 0.00000 -0.00007 -0.00007 2.07985 R17 2.63232 0.00004 0.00000 0.00039 0.00039 2.63271 R18 2.07989 0.00000 0.00000 -0.00001 -0.00001 2.07988 R19 2.08312 0.00003 0.00000 0.00012 0.00012 2.08324 R20 2.81644 0.00009 0.00000 0.00053 0.00053 2.81697 R21 2.12110 -0.00002 0.00000 -0.00003 -0.00003 2.12107 R22 2.12806 0.00001 0.00000 -0.00001 -0.00001 2.12805 R23 2.87789 0.00003 0.00000 0.00023 0.00022 2.87811 R24 2.12109 0.00001 0.00000 -0.00001 -0.00001 2.12108 R25 2.12797 0.00004 0.00000 0.00018 0.00018 2.12815 A1 1.88446 -0.00006 0.00000 -0.00029 -0.00029 1.88417 A2 2.20170 0.00000 0.00000 0.00017 0.00017 2.20187 A3 2.10311 0.00002 0.00000 -0.00008 -0.00008 2.10303 A4 1.54662 -0.00001 0.00000 -0.00051 -0.00050 1.54612 A5 1.86752 -0.00001 0.00000 -0.00015 -0.00015 1.86737 A6 1.87775 0.00001 0.00000 -0.00067 -0.00068 1.87708 A7 1.74590 -0.00002 0.00000 0.00147 0.00147 1.74737 A8 2.20178 0.00000 0.00000 -0.00021 -0.00021 2.20157 A9 1.86751 -0.00001 0.00000 -0.00006 -0.00006 1.86745 A10 1.87740 0.00000 0.00000 0.00065 0.00064 1.87804 A11 2.10310 0.00001 0.00000 0.00050 0.00050 2.10360 A12 1.54637 0.00001 0.00000 0.00081 0.00081 1.54718 A13 1.74645 -0.00001 0.00000 -0.00209 -0.00209 1.74436 A14 1.90262 0.00004 0.00000 0.00030 0.00030 1.90291 A15 2.02861 -0.00005 0.00000 -0.00026 -0.00026 2.02835 A16 2.35192 0.00001 0.00000 -0.00004 -0.00004 2.35188 A17 1.90261 0.00003 0.00000 0.00020 0.00020 1.90281 A18 2.02836 -0.00002 0.00000 -0.00013 -0.00013 2.02822 A19 2.35217 -0.00001 0.00000 -0.00007 -0.00007 2.35211 A20 1.68861 -0.00001 0.00000 -0.00062 -0.00062 1.68799 A21 1.71122 -0.00001 0.00000 0.00022 0.00022 1.71144 A22 1.65548 0.00001 0.00000 -0.00031 -0.00032 1.65517 A23 2.09391 0.00000 0.00000 0.00003 0.00003 2.09394 A24 2.09271 0.00002 0.00000 0.00084 0.00084 2.09354 A25 2.02924 -0.00002 0.00000 -0.00059 -0.00059 2.02866 A26 2.06322 0.00002 0.00000 0.00013 0.00013 2.06335 A27 2.10722 0.00000 0.00000 -0.00007 -0.00007 2.10715 A28 2.10016 -0.00002 0.00000 -0.00009 -0.00009 2.10006 A29 2.06337 -0.00001 0.00000 -0.00023 -0.00023 2.06314 A30 2.10013 -0.00001 0.00000 0.00000 0.00001 2.10014 A31 2.10708 0.00002 0.00000 0.00021 0.00021 2.10729 A32 1.68840 0.00000 0.00000 0.00081 0.00081 1.68920 A33 1.71083 0.00001 0.00000 -0.00008 -0.00008 1.71075 A34 1.65481 0.00000 0.00000 0.00068 0.00068 1.65550 A35 2.09398 0.00000 0.00000 -0.00008 -0.00008 2.09390 A36 2.09333 0.00000 0.00000 -0.00077 -0.00077 2.09256 A37 2.02904 0.00001 0.00000 0.00030 0.00030 2.02934 A38 1.92158 -0.00002 0.00000 -0.00052 -0.00052 1.92106 A39 1.87524 -0.00001 0.00000 0.00031 0.00031 1.87555 A40 1.98200 0.00001 0.00000 0.00012 0.00011 1.98212 A41 1.85776 0.00000 0.00000 -0.00009 -0.00009 1.85766 A42 1.91895 0.00000 0.00000 -0.00007 -0.00007 1.91888 A43 1.90360 0.00001 0.00000 0.00025 0.00026 1.90386 A44 1.98211 -0.00004 0.00000 -0.00036 -0.00037 1.98174 A45 1.92119 0.00001 0.00000 0.00035 0.00035 1.92154 A46 1.87556 0.00002 0.00000 -0.00015 -0.00015 1.87541 A47 1.91892 0.00001 0.00000 0.00004 0.00004 1.91896 A48 1.90374 0.00001 0.00000 0.00004 0.00004 1.90378 A49 1.85760 -0.00001 0.00000 0.00012 0.00011 1.85771 D1 -0.00971 0.00001 0.00000 -0.00110 -0.00110 -0.01081 D2 3.12356 0.00001 0.00000 -0.00101 -0.00100 3.12256 D3 0.00996 -0.00001 0.00000 0.00036 0.00036 0.01032 D4 -3.12350 -0.00001 0.00000 0.00090 0.00090 -3.12260 D5 0.00029 0.00000 0.00000 -0.00199 -0.00199 -0.00170 D6 2.64832 0.00001 0.00000 -0.00137 -0.00137 2.64695 D7 -1.77144 0.00000 0.00000 -0.00349 -0.00349 -1.77492 D8 -2.64763 -0.00001 0.00000 -0.00182 -0.00182 -2.64945 D9 0.00040 -0.00001 0.00000 -0.00119 -0.00119 -0.00079 D10 1.86383 -0.00002 0.00000 -0.00331 -0.00331 1.86051 D11 1.77260 0.00000 0.00000 -0.00313 -0.00313 1.76946 D12 -1.86256 0.00001 0.00000 -0.00251 -0.00251 -1.86506 D13 0.00087 -0.00001 0.00000 -0.00463 -0.00463 -0.00376 D14 -2.68783 0.00000 0.00000 0.00064 0.00064 -2.68718 D15 0.44349 -0.00001 0.00000 -0.00005 -0.00005 0.44344 D16 -0.00638 0.00001 0.00000 0.00056 0.00056 -0.00582 D17 3.12493 0.00001 0.00000 -0.00013 -0.00013 3.12480 D18 1.94877 0.00001 0.00000 0.00037 0.00036 1.94914 D19 -1.20309 0.00001 0.00000 -0.00032 -0.00033 -1.20342 D20 -3.05136 0.00000 0.00000 0.00387 0.00387 -3.04749 D21 -0.92808 0.00000 0.00000 0.00381 0.00381 -0.92428 D22 1.12134 -0.00002 0.00000 0.00318 0.00318 1.12452 D23 1.00331 0.00000 0.00000 0.00403 0.00403 1.00734 D24 3.12658 0.00000 0.00000 0.00397 0.00397 3.13055 D25 -1.10718 -0.00002 0.00000 0.00334 0.00334 -1.10384 D26 -0.94389 0.00001 0.00000 0.00381 0.00381 -0.94008 D27 1.17939 0.00001 0.00000 0.00374 0.00374 1.18313 D28 -3.05437 -0.00001 0.00000 0.00311 0.00311 -3.05126 D29 0.00571 0.00000 0.00000 0.00146 0.00146 0.00717 D30 -3.12537 -0.00001 0.00000 0.00134 0.00134 -3.12403 D31 2.68728 0.00000 0.00000 0.00181 0.00181 2.68909 D32 -0.44380 0.00000 0.00000 0.00169 0.00169 -0.44211 D33 -1.94928 0.00001 0.00000 0.00161 0.00162 -1.94766 D34 1.20283 0.00000 0.00000 0.00149 0.00149 1.20432 D35 -1.00477 0.00001 0.00000 0.00399 0.00399 -1.00077 D36 -3.12797 0.00001 0.00000 0.00390 0.00390 -3.12407 D37 1.10619 0.00000 0.00000 0.00347 0.00347 1.10966 D38 3.04998 0.00000 0.00000 0.00377 0.00377 3.05375 D39 0.92678 0.00000 0.00000 0.00368 0.00368 0.93046 D40 -1.12224 0.00000 0.00000 0.00325 0.00325 -1.11900 D41 0.94252 -0.00001 0.00000 0.00327 0.00327 0.94579 D42 -1.18068 -0.00001 0.00000 0.00318 0.00318 -1.17750 D43 3.05348 -0.00001 0.00000 0.00275 0.00275 3.05623 D44 -1.14996 0.00000 0.00000 -0.00018 -0.00018 -1.15014 D45 1.82237 -0.00001 0.00000 -0.00045 -0.00045 1.82192 D46 -2.95382 0.00001 0.00000 -0.00007 -0.00007 -2.95389 D47 0.01852 0.00000 0.00000 -0.00034 -0.00034 0.01818 D48 0.58794 0.00001 0.00000 -0.00074 -0.00074 0.58719 D49 -2.72292 0.00000 0.00000 -0.00101 -0.00101 -2.72392 D50 -0.96729 0.00000 0.00000 0.00453 0.00453 -0.96277 D51 -2.98357 0.00001 0.00000 0.00473 0.00473 -2.97884 D52 1.19293 0.00000 0.00000 0.00412 0.00412 1.19705 D53 -2.72406 0.00000 0.00000 0.00528 0.00528 -2.71878 D54 1.54285 0.00001 0.00000 0.00548 0.00548 1.54833 D55 -0.56383 0.00000 0.00000 0.00487 0.00487 -0.55896 D56 0.80337 0.00000 0.00000 0.00451 0.00451 0.80787 D57 -1.21291 0.00001 0.00000 0.00471 0.00471 -1.20820 D58 2.96359 0.00000 0.00000 0.00410 0.00410 2.96769 D59 0.00030 0.00000 0.00000 -0.00086 -0.00086 -0.00056 D60 2.97319 0.00000 0.00000 -0.00095 -0.00095 2.97223 D61 -2.97274 0.00001 0.00000 -0.00060 -0.00060 -2.97334 D62 0.00014 0.00001 0.00000 -0.00069 -0.00069 -0.00055 D63 1.14987 -0.00001 0.00000 -0.00023 -0.00023 1.14964 D64 2.95316 0.00000 0.00000 0.00015 0.00015 2.95331 D65 -0.58725 0.00000 0.00000 -0.00136 -0.00136 -0.58860 D66 -1.82231 0.00000 0.00000 -0.00012 -0.00012 -1.82243 D67 -0.01903 0.00001 0.00000 0.00027 0.00027 -0.01876 D68 2.72375 0.00001 0.00000 -0.00124 -0.00124 2.72251 D69 -1.19599 0.00001 0.00000 0.00421 0.00421 -1.19178 D70 0.96398 0.00000 0.00000 0.00426 0.00426 0.96824 D71 2.98004 0.00001 0.00000 0.00450 0.00450 2.98454 D72 0.56024 0.00000 0.00000 0.00542 0.00542 0.56566 D73 2.72021 0.00000 0.00000 0.00547 0.00547 2.72568 D74 -1.54691 0.00000 0.00000 0.00571 0.00571 -1.54120 D75 -2.96583 0.00000 0.00000 0.00389 0.00389 -2.96194 D76 -0.80586 -0.00001 0.00000 0.00394 0.00394 -0.80191 D77 1.21021 0.00000 0.00000 0.00418 0.00418 1.21439 D78 0.00237 0.00000 0.00000 -0.00675 -0.00675 -0.00438 D79 -2.15884 0.00000 0.00000 -0.00697 -0.00697 -2.16581 D80 2.09358 0.00000 0.00000 -0.00716 -0.00716 2.08642 D81 2.16402 -0.00001 0.00000 -0.00740 -0.00740 2.15662 D82 0.00282 -0.00001 0.00000 -0.00762 -0.00762 -0.00480 D83 -2.02795 -0.00001 0.00000 -0.00780 -0.00780 -2.03576 D84 -2.08827 -0.00001 0.00000 -0.00740 -0.00740 -2.09567 D85 2.03371 0.00000 0.00000 -0.00762 -0.00762 2.02609 D86 0.00294 0.00000 0.00000 -0.00780 -0.00780 -0.00487 Item Value Threshold Converged? Maximum Force 0.000148 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.013777 0.001800 NO RMS Displacement 0.003340 0.001200 NO Predicted change in Energy=-4.641615D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.077248 -0.051198 -0.405934 2 6 0 -0.260087 0.688267 0.906679 3 1 0 0.116060 1.333658 1.704520 4 6 0 -0.219696 -0.719495 0.888009 5 1 0 0.194843 -1.362850 1.668226 6 6 0 -1.372238 -1.177199 0.063259 7 6 0 -1.437069 1.100798 0.092458 8 8 0 -1.815008 -2.266088 -0.265487 9 8 0 -1.941410 2.170718 -0.208770 10 6 0 1.344081 1.403384 -0.354990 11 6 0 0.939752 0.751415 -1.517808 12 6 0 0.976605 -0.645072 -1.539142 13 6 0 1.416397 -1.309765 -0.396477 14 1 0 1.162437 2.484378 -0.238107 15 1 0 0.453513 1.307009 -2.334037 16 1 0 0.519247 -1.200450 -2.372060 17 1 0 1.291712 -2.401854 -0.312304 18 6 0 2.431333 0.823587 0.483497 19 1 0 2.336650 1.186079 1.541544 20 1 0 3.408716 1.226045 0.095057 21 6 0 2.474190 -0.698623 0.457742 22 1 0 2.406108 -1.101380 1.503207 23 1 0 3.470430 -1.032010 0.052019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.360474 0.000000 3 H 3.344016 1.092962 0.000000 4 C 2.360383 1.408465 2.234919 0.000000 5 H 3.344394 2.234725 2.697903 1.092926 0.000000 6 C 1.408921 2.329850 3.348608 1.489314 2.250807 7 C 1.409013 1.489438 2.250595 2.329885 3.348991 8 O 2.234778 3.538356 4.535209 2.503502 2.931653 9 O 2.234778 2.503745 2.931643 3.538440 4.535724 10 C 3.718050 2.162534 2.398849 2.914972 3.614720 11 C 3.314021 2.705871 3.376517 3.048910 3.895615 12 C 3.311021 3.047825 3.895799 2.706979 3.378398 13 C 3.713439 2.915638 3.618390 2.162203 2.399585 14 H 4.117385 2.561274 2.488546 3.666501 4.401307 15 H 3.459343 3.375546 4.052718 3.865425 4.818005 16 H 3.453724 3.863255 4.816924 3.377188 4.056540 17 H 4.109043 3.666448 4.404972 2.560358 2.491013 18 C 4.677995 2.727844 2.666750 3.093976 3.344544 19 H 4.980564 2.719174 2.231447 3.254724 3.331730 20 H 5.654921 3.795793 3.666542 4.192764 4.416584 21 C 4.677679 3.098592 3.353415 2.728110 2.664937 22 H 4.984796 3.266080 3.348769 2.723813 2.232777 23 H 5.652296 4.196016 4.424809 3.796522 3.667568 6 7 8 9 10 6 C 0.000000 7 C 2.279106 0.000000 8 O 1.220573 3.406888 0.000000 9 O 3.406832 1.220585 4.438968 0.000000 10 C 3.769977 2.833119 4.842817 3.377074 0.000000 11 C 3.400679 2.892110 4.273445 3.468298 1.393087 12 C 2.892734 3.396469 3.470302 4.267713 2.394457 13 C 2.829384 3.767245 3.372490 4.839820 2.714430 14 H 4.463467 2.963275 5.606501 3.119792 1.102363 15 H 3.905340 3.082970 4.710850 3.316384 2.172332 16 H 3.083672 3.898302 3.319937 4.701002 3.395419 17 H 2.955919 4.458547 3.110038 5.601089 3.805837 18 C 4.318205 3.897985 5.304572 4.627621 1.490416 19 H 4.639640 4.043276 5.693776 4.725982 2.151570 20 H 5.351085 4.847404 6.293828 5.441375 2.120544 21 C 3.896108 4.320798 4.623551 5.308001 2.521133 22 H 4.044145 4.648636 4.722568 5.704245 3.294638 23 H 4.844857 5.351080 5.436876 6.293925 3.258552 11 12 13 14 15 11 C 0.000000 12 C 1.397136 0.000000 13 C 2.394377 1.393168 0.000000 14 H 2.165729 3.394213 3.805929 0.000000 15 H 1.100610 2.171659 3.395408 2.506330 0.000000 16 H 2.171716 1.100624 2.172500 4.306437 2.508609 17 H 3.394145 2.165804 1.102401 4.888504 4.306466 18 C 2.497047 2.892103 2.521040 2.211117 3.476200 19 H 3.391149 3.833205 3.291205 2.496300 4.310563 20 H 2.987037 3.476614 3.262096 2.596184 3.826262 21 C 2.891351 2.496633 1.490675 3.512320 3.987446 22 H 3.835308 3.392284 2.152151 4.175710 4.933296 23 H 3.471210 2.983401 2.120696 4.216158 4.501785 16 17 18 19 20 16 H 0.000000 17 H 2.506525 0.000000 18 C 3.988358 3.512193 0.000000 19 H 4.931000 4.171559 1.122421 0.000000 20 H 4.508167 4.220106 1.126115 1.800902 0.000000 21 C 3.475832 2.211836 1.523031 2.178450 2.170075 22 H 4.311352 2.495835 2.178519 2.288834 2.899140 23 H 3.822828 2.599234 2.170054 2.902423 2.259307 21 22 23 21 C 0.000000 22 H 1.122429 0.000000 23 H 1.126168 1.800983 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 2.154484 -0.000995 0.219657 2 6 0 0.277787 0.704403 -1.026239 3 1 0 -0.140568 1.349347 -1.803151 4 6 0 0.276764 -0.704062 -1.025844 5 1 0 -0.143927 -1.348553 -1.801819 6 6 0 1.466514 -1.140063 -0.243248 7 6 0 1.467674 1.139043 -0.242860 8 8 0 1.949082 -2.220336 0.056647 9 8 0 1.951478 2.218632 0.057553 10 6 0 -1.305522 1.357958 0.293819 11 6 0 -0.847498 0.702483 1.434546 12 6 0 -0.845216 -0.694648 1.437652 13 6 0 -1.301800 -1.356463 0.299913 14 1 0 -1.157419 2.445033 0.186408 15 1 0 -0.351636 1.260790 2.243098 16 1 0 -0.347108 -1.247809 2.248377 17 1 0 -1.149773 -2.443454 0.196834 18 6 0 -2.401904 0.758954 -0.518881 19 1 0 -2.350124 1.137672 -1.574211 20 1 0 -3.377467 1.128862 -0.095111 21 6 0 -2.402021 -0.764065 -0.512915 22 1 0 -2.355364 -1.151140 -1.565456 23 1 0 -3.375633 -1.130404 -0.081488 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578559 0.8578993 0.6508573 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6093301649 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\endo\JOH_endo_OST2_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000722 -0.000055 -0.000004 Ang= 0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.515041417567E-01 A.U. after 12 cycles NFock= 11 Conv=0.73D-08 -V/T= 0.9989 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 0.000066059 0.000050337 0.000100136 2 6 -0.000064637 0.000088302 -0.000079711 3 1 -0.000011986 -0.000015988 -0.000012336 4 6 -0.000073616 -0.000022544 -0.000082808 5 1 -0.000020598 -0.000007984 -0.000004399 6 6 0.000057296 -0.000035496 0.000024590 7 6 0.000022986 0.000007699 0.000050697 8 8 0.000015795 -0.000016253 -0.000017886 9 8 0.000064970 -0.000041383 0.000000870 10 6 -0.000108776 0.000018941 -0.000055961 11 6 0.000025474 0.000085222 0.000023161 12 6 0.000030065 -0.000112349 0.000082880 13 6 0.000050391 0.000035556 0.000012341 14 1 -0.000025921 0.000006309 -0.000012460 15 1 -0.000005568 0.000019947 -0.000008457 16 1 -0.000000045 -0.000010544 0.000006860 17 1 0.000022974 0.000031776 0.000001606 18 6 0.000059520 -0.000078287 0.000024791 19 1 0.000013754 0.000001224 0.000023334 20 1 0.000003416 -0.000017966 -0.000002162 21 6 -0.000067720 -0.000000669 -0.000063455 22 1 -0.000018243 0.000009532 -0.000021693 23 1 -0.000035592 0.000004620 0.000010062 ------------------------------------------------------------------- Cartesian Forces: Max 0.000112349 RMS 0.000044659 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000165548 RMS 0.000027456 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 12 13 20 32 36 38 39 41 42 43 44 45 46 48 49 50 52 53 54 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 --- -0.09287 0.00113 0.00430 0.00814 0.00874 Eigenvalues --- 0.01160 0.01261 0.01673 0.01789 0.02298 Eigenvalues --- 0.02480 0.02553 0.03189 0.03456 0.03586 Eigenvalues --- 0.04293 0.04389 0.04790 0.04894 0.05389 Eigenvalues --- 0.06466 0.06850 0.07175 0.07320 0.08042 Eigenvalues --- 0.08414 0.08808 0.09302 0.09738 0.10128 Eigenvalues --- 0.10884 0.12496 0.13344 0.15044 0.15733 Eigenvalues --- 0.15826 0.20544 0.22536 0.24964 0.27519 Eigenvalues --- 0.29470 0.31568 0.33088 0.35166 0.35634 Eigenvalues --- 0.35663 0.35782 0.35842 0.35864 0.36277 Eigenvalues --- 0.36971 0.37136 0.37452 0.38122 0.40990 Eigenvalues --- 0.42973 0.48529 0.51880 0.56204 0.58021 Eigenvalues --- 0.75913 1.10438 1.213841000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R6 R9 R4 D49 R12 1 0.56212 0.55632 -0.16354 -0.14938 -0.14759 D6 R17 D14 D8 D68 1 0.14084 -0.12873 -0.12555 -0.12220 0.12060 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07058 -0.00579 -0.00001 -0.09287 2 R2 0.07052 0.00593 0.00003 0.00113 3 R3 -0.00094 -0.00602 0.00001 0.00430 4 R4 0.00256 -0.16354 -0.00004 0.00814 5 R5 0.00052 -0.02001 -0.00002 0.00874 6 R6 -0.48897 0.56212 0.00001 0.01160 7 R7 -0.00094 -0.00640 0.00000 0.01261 8 R8 0.00032 -0.02297 0.00000 0.01673 9 R9 -0.42721 0.55632 0.00000 0.01789 10 R10 -0.00263 -0.01248 0.00000 0.02298 11 R11 -0.00263 -0.01198 0.00001 0.02480 12 R12 0.00648 -0.14759 0.00000 0.02553 13 R13 -0.00190 -0.00443 0.00000 0.03189 14 R14 0.00530 -0.05241 0.00001 0.03456 15 R15 -0.10345 0.09135 -0.00001 0.03586 16 R16 -0.00250 0.00365 0.00000 0.04293 17 R17 0.01012 -0.12873 0.00000 0.04389 18 R18 -0.00250 0.00528 0.00000 0.04790 19 R19 -0.00191 -0.00077 -0.00001 0.04894 20 R20 0.00947 -0.03014 0.00001 0.05389 21 R21 -0.00323 -0.00297 0.00000 0.06466 22 R22 -0.00375 0.00436 0.00000 0.06850 23 R23 -0.09768 -0.01636 -0.00001 0.07175 24 R24 -0.00323 0.00170 0.00000 0.07320 25 R25 -0.00376 0.00437 0.00000 0.08042 26 A1 0.06418 -0.03248 0.00001 0.08414 27 A2 0.06315 0.04050 -0.00001 0.08808 28 A3 -0.15513 -0.00008 -0.00001 0.09302 29 A4 0.03436 -0.07387 -0.00001 0.09738 30 A5 0.03901 0.02147 -0.00003 0.10128 31 A6 0.01007 -0.01038 -0.00001 0.10884 32 A7 0.04647 -0.03877 0.00001 0.12496 33 A8 0.06847 0.04015 0.00003 0.13344 34 A9 0.03969 0.02511 0.00000 0.15044 35 A10 0.06624 -0.02777 0.00000 0.15733 36 A11 -0.16225 0.00140 -0.00002 0.15826 37 A12 0.00049 -0.06021 0.00001 0.20544 38 A13 0.02685 -0.04669 0.00003 0.22536 39 A14 -0.07310 -0.00569 0.00002 0.24964 40 A15 0.07006 -0.00042 0.00001 0.27519 41 A16 0.00405 0.00615 -0.00008 0.29470 42 A17 -0.07267 -0.00803 -0.00008 0.31568 43 A18 0.06982 -0.00695 0.00012 0.33088 44 A19 0.00390 0.01521 0.00002 0.35166 45 A20 0.01239 -0.03894 -0.00002 0.35634 46 A21 0.01997 -0.03279 0.00001 0.35663 47 A22 0.00944 -0.04848 0.00001 0.35782 48 A23 0.02110 0.02167 -0.00001 0.35842 49 A24 -0.06730 0.03172 -0.00002 0.35864 50 A25 0.02954 -0.00687 -0.00002 0.36277 51 A26 0.02378 0.01718 -0.00007 0.36971 52 A27 -0.00458 0.00975 -0.00008 0.37136 53 A28 -0.01945 -0.03121 0.00013 0.37452 54 A29 0.02742 0.01079 0.00009 0.38122 55 A30 -0.02075 -0.02595 -0.00016 0.40990 56 A31 -0.00701 0.01218 -0.00007 0.42973 57 A32 -0.01621 -0.02807 -0.00010 0.48529 58 A33 0.07443 -0.04999 0.00001 0.51880 59 A34 -0.01444 -0.04481 -0.00002 0.56204 60 A35 0.02415 0.01859 -0.00003 0.58021 61 A36 -0.07438 0.02382 -0.00001 0.75913 62 A37 0.03304 0.00513 -0.00005 1.10438 63 A38 0.00001 0.00423 -0.00004 1.21384 64 A39 -0.00114 -0.01520 0.000001000.00000 65 A40 0.01996 0.01951 0.000001000.00000 66 A41 0.00114 0.00084 0.000001000.00000 67 A42 -0.01761 0.00091 0.000001000.00000 68 A43 -0.00309 -0.01202 0.000001000.00000 69 A44 0.02456 0.00952 0.000001000.00000 70 A45 -0.00348 0.01081 0.000001000.00000 71 A46 -0.00043 -0.00901 0.000001000.00000 72 A47 -0.01788 0.00546 0.000001000.00000 73 A48 -0.00551 -0.01523 0.000001000.00000 74 A49 0.00181 -0.00308 0.000001000.00000 75 D1 -0.23615 0.03373 0.000001000.00000 76 D2 -0.13396 0.03773 0.000001000.00000 77 D3 0.23553 -0.02454 0.000001000.00000 78 D4 0.13486 -0.04688 0.000001000.00000 79 D5 0.00373 0.00398 0.000001000.00000 80 D6 -0.15754 0.14084 0.000001000.00000 81 D7 -0.08307 0.08730 0.000001000.00000 82 D8 0.16024 -0.12220 0.000001000.00000 83 D9 -0.00103 0.01467 0.000001000.00000 84 D10 0.07344 -0.03887 0.000001000.00000 85 D11 0.08716 -0.08323 0.000001000.00000 86 D12 -0.07411 0.05363 0.000001000.00000 87 D13 0.00037 0.00009 0.000001000.00000 88 D14 -0.06802 -0.12555 0.000001000.00000 89 D15 0.05954 -0.09752 0.000001000.00000 90 D16 -0.14398 0.00533 0.000001000.00000 91 D17 -0.01642 0.03337 0.000001000.00000 92 D18 -0.10198 -0.01480 0.000001000.00000 93 D19 0.02558 0.01323 0.000001000.00000 94 D20 0.04592 0.02182 0.000001000.00000 95 D21 0.07522 0.02755 0.000001000.00000 96 D22 0.11076 0.00513 0.000001000.00000 97 D23 -0.03688 0.00879 0.000001000.00000 98 D24 -0.00758 0.01452 0.000001000.00000 99 D25 0.02796 -0.00790 0.000001000.00000 100 D26 -0.10190 0.00448 0.000001000.00000 101 D27 -0.07259 0.01021 0.000001000.00000 102 D28 -0.03706 -0.01221 0.000001000.00000 103 D29 0.14565 -0.03012 0.000001000.00000 104 D30 0.01625 -0.03510 0.000001000.00000 105 D31 0.06915 0.11012 0.000001000.00000 106 D32 -0.06026 0.10514 0.000001000.00000 107 D33 0.05019 0.01104 0.000001000.00000 108 D34 -0.07922 0.00606 0.000001000.00000 109 D35 0.04406 -0.00363 0.000001000.00000 110 D36 0.00607 -0.00484 0.000001000.00000 111 D37 -0.03739 0.00743 0.000001000.00000 112 D38 -0.04372 -0.01761 0.000001000.00000 113 D39 -0.08171 -0.01882 0.000001000.00000 114 D40 -0.12517 -0.00655 0.000001000.00000 115 D41 0.11932 -0.00400 0.000001000.00000 116 D42 0.08132 -0.00521 0.000001000.00000 117 D43 0.03786 0.00706 0.000001000.00000 118 D44 0.03018 -0.04425 0.000001000.00000 119 D45 0.02667 -0.07580 0.000001000.00000 120 D46 -0.00657 0.01312 0.000001000.00000 121 D47 -0.01008 -0.01843 0.000001000.00000 122 D48 0.03420 -0.11783 0.000001000.00000 123 D49 0.03069 -0.14938 0.000001000.00000 124 D50 -0.01412 0.01651 0.000001000.00000 125 D51 -0.01485 0.02174 0.000001000.00000 126 D52 -0.02265 0.03521 0.000001000.00000 127 D53 -0.02125 0.08511 0.000001000.00000 128 D54 -0.02198 0.09034 0.000001000.00000 129 D55 -0.02978 0.10381 0.000001000.00000 130 D56 0.01885 -0.04704 0.000001000.00000 131 D57 0.01813 -0.04181 0.000001000.00000 132 D58 0.01032 -0.02834 0.000001000.00000 133 D59 0.00207 0.01519 0.000001000.00000 134 D60 -0.00077 -0.00328 0.000001000.00000 135 D61 0.00409 0.04250 0.000001000.00000 136 D62 0.00125 0.02404 0.000001000.00000 137 D63 -0.07740 0.03388 0.000001000.00000 138 D64 0.00685 -0.03788 0.000001000.00000 139 D65 -0.03448 0.09822 0.000001000.00000 140 D66 -0.07319 0.05626 0.000001000.00000 141 D67 0.01107 -0.01549 0.000001000.00000 142 D68 -0.03026 0.12060 0.000001000.00000 143 D69 0.07222 -0.04685 0.000001000.00000 144 D70 0.06403 -0.02440 0.000001000.00000 145 D71 0.06411 -0.02740 0.000001000.00000 146 D72 0.03008 -0.10197 0.000001000.00000 147 D73 0.02189 -0.07952 0.000001000.00000 148 D74 0.02197 -0.08253 0.000001000.00000 149 D75 -0.01058 0.03205 0.000001000.00000 150 D76 -0.01877 0.05450 0.000001000.00000 151 D77 -0.01869 0.05150 0.000001000.00000 152 D78 -0.00183 0.00130 0.000001000.00000 153 D79 -0.00143 -0.02403 0.000001000.00000 154 D80 0.00969 -0.01462 0.000001000.00000 155 D81 -0.00079 0.02176 0.000001000.00000 156 D82 -0.00040 -0.00356 0.000001000.00000 157 D83 0.01072 0.00584 0.000001000.00000 158 D84 -0.01117 0.01635 0.000001000.00000 159 D85 -0.01077 -0.00897 0.000001000.00000 160 D86 0.00035 0.00043 0.000001000.00000 RFO step: Lambda0=3.324874473D-10 Lambda=-1.26511143D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00246903 RMS(Int)= 0.00000268 Iteration 2 RMS(Cart)= 0.00000361 RMS(Int)= 0.00000072 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66248 0.00000 0.00000 -0.00003 -0.00003 2.66244 R2 2.66265 -0.00005 0.00000 0.00000 0.00000 2.66265 R3 2.06540 -0.00002 0.00000 -0.00006 -0.00006 2.06534 R4 2.66161 0.00004 0.00000 0.00004 0.00004 2.66165 R5 2.81463 -0.00017 0.00000 -0.00042 -0.00042 2.81421 R6 4.08660 -0.00004 0.00000 0.00002 0.00002 4.08662 R7 2.06533 -0.00001 0.00000 0.00002 0.00002 2.06535 R8 2.81440 -0.00010 0.00000 -0.00011 -0.00011 2.81429 R9 4.08597 -0.00002 0.00000 0.00016 0.00016 4.08613 R10 2.30655 0.00001 0.00000 0.00000 0.00000 2.30655 R11 2.30657 -0.00006 0.00000 -0.00004 -0.00004 2.30653 R12 2.63255 -0.00004 0.00000 -0.00008 -0.00008 2.63247 R13 2.08316 0.00001 0.00000 0.00000 0.00000 2.08316 R14 2.81648 0.00008 0.00000 0.00020 0.00020 2.81668 R15 2.64020 0.00009 0.00000 0.00020 0.00020 2.64041 R16 2.07985 0.00002 0.00000 0.00004 0.00004 2.07989 R17 2.63271 -0.00008 0.00000 -0.00021 -0.00021 2.63250 R18 2.07988 0.00000 0.00000 0.00001 0.00001 2.07989 R19 2.08324 -0.00003 0.00000 -0.00006 -0.00006 2.08318 R20 2.81697 -0.00012 0.00000 -0.00025 -0.00025 2.81672 R21 2.12107 0.00002 0.00000 0.00001 0.00001 2.12108 R22 2.12805 0.00000 0.00000 0.00001 0.00001 2.12806 R23 2.87811 -0.00005 0.00000 -0.00011 -0.00011 2.87800 R24 2.12108 -0.00002 0.00000 0.00001 0.00001 2.12109 R25 2.12815 -0.00004 0.00000 -0.00009 -0.00009 2.12806 A1 1.88417 0.00006 0.00000 0.00015 0.00015 1.88432 A2 2.20187 0.00000 0.00000 -0.00015 -0.00015 2.20172 A3 2.10303 -0.00001 0.00000 0.00021 0.00021 2.10324 A4 1.54612 0.00001 0.00000 0.00037 0.00037 1.54649 A5 1.86737 0.00002 0.00000 0.00012 0.00012 1.86749 A6 1.87708 0.00000 0.00000 0.00047 0.00047 1.87754 A7 1.74737 -0.00002 0.00000 -0.00133 -0.00133 1.74604 A8 2.20157 0.00000 0.00000 0.00010 0.00010 2.20168 A9 1.86745 0.00002 0.00000 0.00000 0.00000 1.86745 A10 1.87804 0.00000 0.00000 -0.00043 -0.00044 1.87760 A11 2.10360 -0.00001 0.00000 -0.00035 -0.00035 2.10325 A12 1.54718 0.00000 0.00000 -0.00056 -0.00056 1.54663 A13 1.74436 -0.00001 0.00000 0.00163 0.00163 1.74599 A14 1.90291 -0.00007 0.00000 -0.00016 -0.00016 1.90275 A15 2.02835 0.00004 0.00000 0.00011 0.00011 2.02847 A16 2.35188 0.00002 0.00000 0.00005 0.00005 2.35193 A17 1.90281 -0.00002 0.00000 -0.00010 -0.00010 1.90271 A18 2.02822 0.00004 0.00000 0.00008 0.00008 2.02830 A19 2.35211 -0.00002 0.00000 0.00003 0.00003 2.35213 A20 1.68799 0.00002 0.00000 0.00045 0.00045 1.68844 A21 1.71144 0.00000 0.00000 -0.00024 -0.00024 1.71120 A22 1.65517 -0.00002 0.00000 0.00009 0.00009 1.65526 A23 2.09394 0.00000 0.00000 -0.00002 -0.00002 2.09392 A24 2.09354 -0.00002 0.00000 -0.00050 -0.00050 2.09304 A25 2.02866 0.00003 0.00000 0.00040 0.00040 2.02906 A26 2.06335 -0.00003 0.00000 -0.00006 -0.00006 2.06328 A27 2.10715 0.00000 0.00000 0.00002 0.00002 2.10717 A28 2.10006 0.00003 0.00000 0.00006 0.00006 2.10012 A29 2.06314 0.00002 0.00000 0.00012 0.00012 2.06325 A30 2.10014 0.00000 0.00000 0.00000 0.00000 2.10013 A31 2.10729 -0.00002 0.00000 -0.00013 -0.00013 2.10716 A32 1.68920 0.00000 0.00000 -0.00060 -0.00060 1.68861 A33 1.71075 0.00000 0.00000 0.00025 0.00025 1.71100 A34 1.65550 0.00000 0.00000 -0.00024 -0.00024 1.65526 A35 2.09390 0.00000 0.00000 0.00002 0.00002 2.09391 A36 2.09256 0.00001 0.00000 0.00048 0.00048 2.09303 A37 2.02934 -0.00001 0.00000 -0.00026 -0.00026 2.02909 A38 1.92106 0.00001 0.00000 0.00025 0.00025 1.92132 A39 1.87555 0.00002 0.00000 -0.00013 -0.00013 1.87542 A40 1.98212 -0.00002 0.00000 -0.00011 -0.00011 1.98201 A41 1.85766 0.00000 0.00000 0.00005 0.00005 1.85772 A42 1.91888 0.00000 0.00000 0.00002 0.00002 1.91889 A43 1.90386 -0.00001 0.00000 -0.00008 -0.00007 1.90378 A44 1.98174 0.00004 0.00000 0.00024 0.00024 1.98199 A45 1.92154 -0.00002 0.00000 -0.00025 -0.00025 1.92129 A46 1.87541 -0.00002 0.00000 0.00009 0.00009 1.87550 A47 1.91896 -0.00001 0.00000 -0.00006 -0.00006 1.91890 A48 1.90378 -0.00001 0.00000 0.00000 0.00000 1.90377 A49 1.85771 0.00001 0.00000 -0.00003 -0.00003 1.85769 D1 -0.01081 0.00001 0.00000 0.00148 0.00148 -0.00933 D2 3.12256 0.00001 0.00000 0.00165 0.00165 3.12421 D3 0.01032 -0.00001 0.00000 -0.00100 -0.00100 0.00931 D4 -3.12260 -0.00002 0.00000 -0.00168 -0.00168 -3.12428 D5 -0.00170 0.00000 0.00000 0.00183 0.00183 0.00013 D6 2.64695 0.00001 0.00000 0.00122 0.00122 2.64817 D7 -1.77492 0.00000 0.00000 0.00287 0.00287 -1.77205 D8 -2.64945 0.00000 0.00000 0.00138 0.00138 -2.64807 D9 -0.00079 0.00000 0.00000 0.00076 0.00076 -0.00003 D10 1.86051 0.00000 0.00000 0.00242 0.00242 1.86293 D11 1.76946 0.00001 0.00000 0.00263 0.00263 1.77209 D12 -1.86506 0.00002 0.00000 0.00202 0.00202 -1.86305 D13 -0.00376 0.00002 0.00000 0.00367 0.00367 -0.00008 D14 -2.68718 0.00000 0.00000 -0.00018 -0.00018 -2.68737 D15 0.44344 0.00001 0.00000 0.00067 0.00067 0.44412 D16 -0.00582 0.00001 0.00000 0.00012 0.00012 -0.00571 D17 3.12480 0.00002 0.00000 0.00097 0.00097 3.12578 D18 1.94914 0.00000 0.00000 0.00013 0.00013 1.94927 D19 -1.20342 0.00001 0.00000 0.00099 0.00099 -1.20244 D20 -3.04749 -0.00001 0.00000 -0.00312 -0.00312 -3.05061 D21 -0.92428 -0.00001 0.00000 -0.00309 -0.00309 -0.92737 D22 1.12452 0.00001 0.00000 -0.00271 -0.00271 1.12182 D23 1.00734 -0.00001 0.00000 -0.00320 -0.00320 1.00413 D24 3.13055 -0.00001 0.00000 -0.00317 -0.00317 3.12738 D25 -1.10384 0.00002 0.00000 -0.00279 -0.00279 -1.10663 D26 -0.94008 -0.00002 0.00000 -0.00294 -0.00294 -0.94302 D27 1.18313 -0.00002 0.00000 -0.00290 -0.00290 1.18023 D28 -3.05126 0.00000 0.00000 -0.00252 -0.00252 -3.05377 D29 0.00717 -0.00001 0.00000 -0.00141 -0.00141 0.00576 D30 -3.12403 -0.00001 0.00000 -0.00163 -0.00163 -3.12566 D31 2.68909 0.00000 0.00000 -0.00183 -0.00183 2.68726 D32 -0.44211 0.00000 0.00000 -0.00206 -0.00206 -0.44416 D33 -1.94766 -0.00001 0.00000 -0.00159 -0.00159 -1.94925 D34 1.20432 -0.00001 0.00000 -0.00181 -0.00181 1.20251 D35 -1.00077 -0.00001 0.00000 -0.00321 -0.00321 -1.00398 D36 -3.12407 -0.00001 0.00000 -0.00314 -0.00314 -3.12721 D37 1.10966 -0.00001 0.00000 -0.00287 -0.00287 1.10680 D38 3.05375 -0.00001 0.00000 -0.00301 -0.00301 3.05074 D39 0.93046 -0.00001 0.00000 -0.00294 -0.00294 0.92752 D40 -1.11900 0.00000 0.00000 -0.00267 -0.00267 -1.12167 D41 0.94579 0.00000 0.00000 -0.00267 -0.00267 0.94312 D42 -1.17750 0.00000 0.00000 -0.00260 -0.00260 -1.18011 D43 3.05623 0.00001 0.00000 -0.00233 -0.00233 3.05390 D44 -1.15014 0.00000 0.00000 0.00020 0.00020 -1.14994 D45 1.82192 0.00000 0.00000 0.00029 0.00029 1.82222 D46 -2.95389 0.00000 0.00000 0.00021 0.00021 -2.95367 D47 0.01818 0.00000 0.00000 0.00031 0.00031 0.01849 D48 0.58719 -0.00001 0.00000 0.00047 0.00047 0.58766 D49 -2.72392 -0.00001 0.00000 0.00056 0.00056 -2.72336 D50 -0.96277 0.00001 0.00000 -0.00288 -0.00288 -0.96564 D51 -2.97884 0.00000 0.00000 -0.00300 -0.00300 -2.98184 D52 1.19705 0.00000 0.00000 -0.00274 -0.00274 1.19431 D53 -2.71878 0.00000 0.00000 -0.00336 -0.00336 -2.72214 D54 1.54833 -0.00001 0.00000 -0.00348 -0.00348 1.54485 D55 -0.55896 0.00000 0.00000 -0.00322 -0.00322 -0.56218 D56 0.80787 0.00000 0.00000 -0.00303 -0.00303 0.80484 D57 -1.20820 -0.00001 0.00000 -0.00315 -0.00315 -1.21135 D58 2.96769 -0.00001 0.00000 -0.00289 -0.00289 2.96480 D59 -0.00056 0.00000 0.00000 0.00068 0.00068 0.00012 D60 2.97223 0.00000 0.00000 0.00058 0.00058 2.97282 D61 -2.97334 0.00000 0.00000 0.00059 0.00059 -2.97275 D62 -0.00055 0.00000 0.00000 0.00050 0.00050 -0.00005 D63 1.14964 0.00000 0.00000 0.00025 0.00025 1.14989 D64 2.95331 0.00000 0.00000 0.00018 0.00018 2.95349 D65 -0.58860 0.00000 0.00000 0.00079 0.00079 -0.58781 D66 -1.82243 0.00000 0.00000 0.00034 0.00033 -1.82210 D67 -0.01876 0.00000 0.00000 0.00026 0.00026 -0.01850 D68 2.72251 0.00000 0.00000 0.00087 0.00087 2.72338 D69 -1.19178 0.00000 0.00000 -0.00276 -0.00276 -1.19454 D70 0.96824 0.00000 0.00000 -0.00285 -0.00285 0.96539 D71 2.98454 -0.00001 0.00000 -0.00297 -0.00297 2.98158 D72 0.56566 0.00000 0.00000 -0.00351 -0.00351 0.56215 D73 2.72568 0.00000 0.00000 -0.00360 -0.00360 2.72208 D74 -1.54120 -0.00001 0.00000 -0.00372 -0.00372 -1.54492 D75 -2.96194 -0.00001 0.00000 -0.00287 -0.00287 -2.96481 D76 -0.80191 0.00000 0.00000 -0.00296 -0.00296 -0.80488 D77 1.21439 -0.00001 0.00000 -0.00308 -0.00308 1.21131 D78 -0.00438 0.00001 0.00000 0.00444 0.00444 0.00006 D79 -2.16581 0.00001 0.00000 0.00464 0.00464 -2.16117 D80 2.08642 0.00000 0.00000 0.00471 0.00471 2.09113 D81 2.15662 0.00001 0.00000 0.00470 0.00470 2.16133 D82 -0.00480 0.00001 0.00000 0.00490 0.00490 0.00010 D83 -2.03576 0.00001 0.00000 0.00497 0.00497 -2.03079 D84 -2.09567 0.00000 0.00000 0.00473 0.00473 -2.09093 D85 2.02609 0.00000 0.00000 0.00493 0.00493 2.03102 D86 -0.00487 0.00000 0.00000 0.00500 0.00500 0.00014 Item Value Threshold Converged? Maximum Force 0.000166 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.009792 0.001800 NO RMS Displacement 0.002469 0.001200 NO Predicted change in Energy=-6.325051D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.077960 -0.048817 -0.404709 2 6 0 -0.259401 0.686678 0.907717 3 1 0 0.118241 1.330282 1.706253 4 6 0 -0.220365 -0.721112 0.886747 5 1 0 0.192928 -1.366256 1.666164 6 6 0 -1.373175 -1.176340 0.061106 7 6 0 -1.436270 1.101753 0.095036 8 8 0 -1.816166 -2.264221 -0.270669 9 8 0 -1.939197 2.172709 -0.204779 10 6 0 1.342827 1.403243 -0.355612 11 6 0 0.938911 0.750424 -1.518044 12 6 0 0.977530 -0.646129 -1.538868 13 6 0 1.417726 -1.309952 -0.395985 14 1 0 1.159686 2.484008 -0.238944 15 1 0 0.451758 1.305160 -2.334339 16 1 0 0.521062 -1.202385 -2.371695 17 1 0 1.294509 -2.402162 -0.311638 18 6 0 2.431649 0.824770 0.481939 19 1 0 2.339640 1.189586 1.539429 20 1 0 3.408345 1.225811 0.090303 21 6 0 2.473656 -0.697453 0.459334 22 1 0 2.402666 -1.098018 1.505451 23 1 0 3.470714 -1.032224 0.056904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.360206 0.000000 3 H 3.343857 1.092932 0.000000 4 C 2.360190 1.408487 2.234830 0.000000 5 H 3.343813 2.234811 2.697870 1.092937 0.000000 6 C 1.408904 2.329823 3.348729 1.489257 2.250545 7 C 1.409015 1.489214 2.250500 2.329821 3.348701 8 O 2.234841 3.538349 4.535483 2.503472 2.931572 9 O 2.234817 2.503528 2.931686 3.538363 4.535488 10 C 3.716541 2.162545 2.399213 2.915461 3.616625 11 C 3.313580 2.706350 3.377251 3.048337 3.895639 12 C 3.313475 3.048303 3.895560 2.706322 3.377337 13 C 3.716229 2.915292 3.616477 2.162286 2.399117 14 H 4.114005 2.561061 2.489876 3.666676 4.403247 15 H 3.457774 3.376269 4.054411 3.864314 4.817414 16 H 3.457552 3.864223 4.817294 3.376208 4.054482 17 H 4.113446 3.666387 4.403025 2.560644 2.489635 18 C 4.678234 2.728023 2.665772 3.096256 3.348859 19 H 4.982821 2.721579 2.232093 3.260427 3.340174 20 H 5.654136 3.796208 3.667014 4.194326 4.420527 21 C 4.678088 3.096202 3.348805 2.727819 2.665607 22 H 4.982524 3.260219 3.339994 2.721240 2.231754 23 H 5.654021 4.194313 4.420505 3.795984 3.666767 6 7 8 9 10 6 C 0.000000 7 C 2.279219 0.000000 8 O 1.220574 3.407028 0.000000 9 O 3.406934 1.220562 4.439124 0.000000 10 C 3.768895 2.831495 4.841151 3.374390 0.000000 11 C 3.398805 2.892568 4.270184 3.468583 1.393043 12 C 2.892552 3.398701 3.468614 4.270004 2.394465 13 C 2.831239 3.768650 3.374076 4.840911 2.714530 14 H 4.461341 2.959926 5.603782 3.114667 1.102363 15 H 3.902099 3.083487 4.705602 3.317278 2.172322 16 H 3.083396 3.901918 3.317294 4.705279 3.395465 17 H 2.959411 4.460937 3.114001 5.603366 3.805966 18 C 4.319517 3.897078 5.305866 4.625237 1.490523 19 H 4.644140 4.043697 5.698768 4.724113 2.151852 20 H 5.351085 4.846206 6.293340 5.438740 2.120539 21 C 3.896926 4.319419 4.624958 5.305860 2.521078 22 H 4.043420 4.643888 4.723682 5.698624 3.292890 23 H 4.846034 5.351057 5.438402 6.293426 3.260303 11 12 13 14 15 11 C 0.000000 12 C 1.397242 0.000000 13 C 2.394458 1.393059 0.000000 14 H 2.165676 3.394222 3.805967 0.000000 15 H 1.100631 2.171806 3.395456 2.506298 0.000000 16 H 2.171815 1.100629 2.172327 4.306502 2.508780 17 H 3.394210 2.165691 1.102370 4.888570 4.306481 18 C 2.496743 2.891655 2.521077 2.211478 3.475941 19 H 3.391614 3.834202 3.292938 2.496083 4.310862 20 H 2.985109 3.473790 3.260235 2.597677 3.824472 21 C 2.891680 2.496765 1.490542 3.512236 3.987874 22 H 3.834167 3.391621 2.151856 4.173586 4.932068 23 H 3.473949 2.985217 2.120613 4.218087 4.505053 16 17 18 19 20 16 H 0.000000 17 H 2.506296 0.000000 18 C 3.987847 3.512256 0.000000 19 H 4.932103 4.173656 1.122426 0.000000 20 H 4.504883 4.218062 1.126121 1.800947 0.000000 21 C 3.475961 2.211520 1.522970 2.178412 2.169970 22 H 4.310868 2.496121 2.178424 2.288724 2.900727 23 H 3.824591 2.597773 2.169962 2.900629 2.259143 21 22 23 21 C 0.000000 22 H 1.122432 0.000000 23 H 1.126119 1.800929 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 2.155113 0.000054 0.218510 2 6 0 0.277359 0.704210 -1.025988 3 1 0 -0.142267 1.348859 -1.802417 4 6 0 0.277383 -0.704277 -1.025893 5 1 0 -0.142140 -1.349011 -1.802315 6 6 0 1.467220 -1.139550 -0.243136 7 6 0 1.467110 1.139669 -0.243284 8 8 0 1.949776 -2.219526 0.057847 9 8 0 1.949712 2.219597 0.057750 10 6 0 -1.303862 1.357270 0.296832 11 6 0 -0.846450 0.698745 1.435993 12 6 0 -0.846321 -0.698497 1.436106 13 6 0 -1.303485 -1.357260 0.296963 14 1 0 -1.153956 2.444307 0.191563 15 1 0 -0.349522 1.254617 2.245596 16 1 0 -0.349254 -1.254163 2.245762 17 1 0 -1.153215 -2.444263 0.191784 18 6 0 -2.401958 0.761303 -0.515982 19 1 0 -2.352763 1.144162 -1.569945 20 1 0 -3.376609 1.129259 -0.088417 21 6 0 -2.401734 -0.761667 -0.515954 22 1 0 -2.352323 -1.144562 -1.569901 23 1 0 -3.376337 -1.129884 -0.088508 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578329 0.8579622 0.6508685 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6127796763 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\endo\JOH_endo_OST2_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000566 0.000009 -0.000022 Ang= -0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.515047828062E-01 A.U. after 12 cycles NFock= 11 Conv=0.68D-08 -V/T= 0.9989 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 -0.000000772 0.000033820 0.000009132 2 6 0.000004390 0.000006994 0.000015778 3 1 0.000000583 -0.000001999 -0.000000445 4 6 -0.000012872 0.000006097 0.000011604 5 1 -0.000002766 0.000001073 -0.000000765 6 6 0.000028867 -0.000028184 0.000005202 7 6 -0.000004282 -0.000022455 -0.000029009 8 8 -0.000002007 0.000005875 -0.000002686 9 8 0.000003459 0.000006235 0.000005057 10 6 -0.000011127 -0.000002806 -0.000011052 11 6 0.000011365 0.000005108 -0.000006453 12 6 -0.000000150 -0.000006410 0.000011026 13 6 -0.000000847 0.000001059 -0.000007319 14 1 -0.000005010 -0.000000789 0.000003359 15 1 -0.000003147 0.000000184 0.000001650 16 1 -0.000000679 0.000000051 -0.000000860 17 1 0.000006360 0.000001430 -0.000002921 18 6 -0.000002055 -0.000005426 0.000000193 19 1 -0.000001260 0.000000693 0.000001508 20 1 0.000000220 -0.000001869 0.000002525 21 6 -0.000004151 -0.000000531 -0.000003009 22 1 -0.000000004 0.000001500 -0.000000680 23 1 -0.000004114 0.000000352 -0.000001834 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033820 RMS 0.000009251 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022234 RMS 0.000004034 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 12 13 20 31 32 36 38 39 41 42 43 44 45 46 48 49 50 52 53 54 55 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 --- -0.09290 0.00110 0.00418 0.00808 0.00876 Eigenvalues --- 0.01150 0.01248 0.01646 0.01786 0.02286 Eigenvalues --- 0.02476 0.02555 0.03189 0.03464 0.03580 Eigenvalues --- 0.04284 0.04347 0.04787 0.04895 0.05379 Eigenvalues --- 0.06431 0.06848 0.07154 0.07319 0.08022 Eigenvalues --- 0.08406 0.08807 0.09300 0.09685 0.10044 Eigenvalues --- 0.10883 0.12472 0.13338 0.15045 0.15733 Eigenvalues --- 0.15825 0.20543 0.22538 0.24952 0.27521 Eigenvalues --- 0.29482 0.31611 0.33181 0.35166 0.35636 Eigenvalues --- 0.35664 0.35782 0.35845 0.35867 0.36275 Eigenvalues --- 0.36984 0.37154 0.37529 0.38208 0.41138 Eigenvalues --- 0.43002 0.48610 0.51927 0.56277 0.58003 Eigenvalues --- 0.75920 1.10441 1.213791000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R6 R9 R4 D49 R12 1 0.56077 0.55777 -0.16361 -0.14945 -0.14789 D6 R17 D14 D8 D68 1 0.14023 -0.12938 -0.12319 -0.12246 0.12013 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07063 -0.00495 0.00000 -0.09290 2 R2 0.07051 0.00565 0.00000 0.00110 3 R3 -0.00093 -0.00606 0.00000 0.00418 4 R4 0.00251 -0.16361 0.00000 0.00808 5 R5 0.00049 -0.01963 0.00000 0.00876 6 R6 -0.48885 0.56077 0.00000 0.01150 7 R7 -0.00093 -0.00647 0.00000 0.01248 8 R8 0.00036 -0.02292 0.00000 0.01646 9 R9 -0.42696 0.55777 0.00000 0.01786 10 R10 -0.00261 -0.01245 0.00000 0.02286 11 R11 -0.00261 -0.01195 0.00000 0.02476 12 R12 0.00646 -0.14789 0.00000 0.02555 13 R13 -0.00189 -0.00451 0.00000 0.03189 14 R14 0.00515 -0.05180 0.00000 0.03464 15 R15 -0.10345 0.09134 0.00000 0.03580 16 R16 -0.00248 0.00363 0.00000 0.04284 17 R17 0.01002 -0.12938 -0.00001 0.04347 18 R18 -0.00248 0.00524 0.00000 0.04787 19 R19 -0.00189 -0.00096 0.00000 0.04895 20 R20 0.00954 -0.03053 0.00000 0.05379 21 R21 -0.00321 -0.00292 0.00001 0.06431 22 R22 -0.00373 0.00446 0.00000 0.06848 23 R23 -0.09776 -0.01605 -0.00001 0.07154 24 R24 -0.00321 0.00168 0.00000 0.07319 25 R25 -0.00373 0.00426 0.00001 0.08022 26 A1 0.06431 -0.03246 0.00001 0.08406 27 A2 0.06315 0.04090 0.00000 0.08807 28 A3 -0.15520 -0.00040 -0.00001 0.09300 29 A4 0.03426 -0.07371 -0.00001 0.09685 30 A5 0.03917 0.02140 -0.00001 0.10044 31 A6 0.01008 -0.01007 0.00000 0.10883 32 A7 0.04632 -0.03949 0.00001 0.12472 33 A8 0.06860 0.04047 0.00001 0.13338 34 A9 0.03963 0.02534 0.00000 0.15045 35 A10 0.06624 -0.02792 0.00000 0.15733 36 A11 -0.16229 0.00082 0.00000 0.15825 37 A12 0.00044 -0.05957 0.00000 0.20543 38 A13 0.02684 -0.04713 0.00001 0.22538 39 A14 -0.07298 -0.00598 0.00002 0.24952 40 A15 0.06997 -0.00069 0.00000 0.27521 41 A16 0.00399 0.00671 0.00000 0.29482 42 A17 -0.07270 -0.00795 -0.00001 0.31611 43 A18 0.06978 -0.00659 0.00001 0.33181 44 A19 0.00388 0.01475 0.00000 0.35166 45 A20 0.01233 -0.03869 0.00000 0.35636 46 A21 0.01993 -0.03347 0.00000 0.35664 47 A22 0.00933 -0.04898 0.00000 0.35782 48 A23 0.02109 0.02204 0.00000 0.35845 49 A24 -0.06724 0.03158 0.00000 0.35867 50 A25 0.02957 -0.00671 0.00000 0.36275 51 A26 0.02385 0.01725 0.00000 0.36984 52 A27 -0.00461 0.00979 0.00000 0.37154 53 A28 -0.01951 -0.03120 0.00001 0.37529 54 A29 0.02740 0.01118 0.00001 0.38208 55 A30 -0.02076 -0.02623 -0.00001 0.41138 56 A31 -0.00699 0.01210 -0.00001 0.43002 57 A32 -0.01626 -0.02775 0.00000 0.48610 58 A33 0.07437 -0.04911 0.00001 0.51927 59 A34 -0.01444 -0.04569 0.00000 0.56277 60 A35 0.02426 0.01843 -0.00003 0.58003 61 A36 -0.07441 0.02369 0.00000 0.75920 62 A37 0.03305 0.00521 0.00000 1.10441 63 A38 -0.00001 0.00424 0.00000 1.21379 64 A39 -0.00107 -0.01530 0.000001000.00000 65 A40 0.01990 0.01972 0.000001000.00000 66 A41 0.00112 0.00075 0.000001000.00000 67 A42 -0.01757 0.00100 0.000001000.00000 68 A43 -0.00309 -0.01218 0.000001000.00000 69 A44 0.02468 0.00939 0.000001000.00000 70 A45 -0.00346 0.01089 0.000001000.00000 71 A46 -0.00051 -0.00905 0.000001000.00000 72 A47 -0.01794 0.00541 0.000001000.00000 73 A48 -0.00554 -0.01496 0.000001000.00000 74 A49 0.00182 -0.00322 0.000001000.00000 75 D1 -0.23636 0.03690 0.000001000.00000 76 D2 -0.13410 0.04142 0.000001000.00000 77 D3 0.23570 -0.02814 0.000001000.00000 78 D4 0.13501 -0.05079 0.000001000.00000 79 D5 0.00372 0.00374 0.000001000.00000 80 D6 -0.15743 0.14023 0.000001000.00000 81 D7 -0.08294 0.08621 0.000001000.00000 82 D8 0.16009 -0.12246 0.000001000.00000 83 D9 -0.00106 0.01402 0.000001000.00000 84 D10 0.07343 -0.04000 0.000001000.00000 85 D11 0.08710 -0.08279 0.000001000.00000 86 D12 -0.07404 0.05369 0.000001000.00000 87 D13 0.00045 -0.00033 0.000001000.00000 88 D14 -0.06816 -0.12319 0.000001000.00000 89 D15 0.05940 -0.09475 0.000001000.00000 90 D16 -0.14405 0.00798 0.000001000.00000 91 D17 -0.01650 0.03642 0.000001000.00000 92 D18 -0.10213 -0.01212 0.000001000.00000 93 D19 0.02542 0.01631 0.000001000.00000 94 D20 0.04618 0.02205 0.000001000.00000 95 D21 0.07546 0.02805 0.000001000.00000 96 D22 0.11099 0.00559 0.000001000.00000 97 D23 -0.03664 0.00853 0.000001000.00000 98 D24 -0.00737 0.01453 0.000001000.00000 99 D25 0.02817 -0.00792 0.000001000.00000 100 D26 -0.10175 0.00448 0.000001000.00000 101 D27 -0.07247 0.01048 0.000001000.00000 102 D28 -0.03694 -0.01198 0.000001000.00000 103 D29 0.14585 -0.03167 0.000001000.00000 104 D30 0.01635 -0.03730 0.000001000.00000 105 D31 0.06962 0.10846 0.000001000.00000 106 D32 -0.05987 0.10284 0.000001000.00000 107 D33 0.05028 0.00976 0.000001000.00000 108 D34 -0.07922 0.00413 0.000001000.00000 109 D35 0.04422 -0.00303 0.000001000.00000 110 D36 0.00619 -0.00438 0.000001000.00000 111 D37 -0.03725 0.00783 0.000001000.00000 112 D38 -0.04358 -0.01765 0.000001000.00000 113 D39 -0.08161 -0.01900 0.000001000.00000 114 D40 -0.12505 -0.00679 0.000001000.00000 115 D41 0.11956 -0.00343 0.000001000.00000 116 D42 0.08153 -0.00478 0.000001000.00000 117 D43 0.03808 0.00743 0.000001000.00000 118 D44 0.03020 -0.04473 0.000001000.00000 119 D45 0.02660 -0.07545 0.000001000.00000 120 D46 -0.00648 0.01318 0.000001000.00000 121 D47 -0.01008 -0.01753 0.000001000.00000 122 D48 0.03402 -0.11873 0.000001000.00000 123 D49 0.03043 -0.14945 0.000001000.00000 124 D50 -0.01396 0.01688 0.000001000.00000 125 D51 -0.01469 0.02226 0.000001000.00000 126 D52 -0.02249 0.03587 0.000001000.00000 127 D53 -0.02094 0.08547 0.000001000.00000 128 D54 -0.02166 0.09086 0.000001000.00000 129 D55 -0.02947 0.10447 0.000001000.00000 130 D56 0.01894 -0.04769 0.000001000.00000 131 D57 0.01821 -0.04231 0.000001000.00000 132 D58 0.01040 -0.02870 0.000001000.00000 133 D59 0.00202 0.01583 0.000001000.00000 134 D60 -0.00085 -0.00244 0.000001000.00000 135 D61 0.00412 0.04231 0.000001000.00000 136 D62 0.00125 0.02405 0.000001000.00000 137 D63 -0.07733 0.03267 0.000001000.00000 138 D64 0.00682 -0.03788 0.000001000.00000 139 D65 -0.03441 0.09792 0.000001000.00000 140 D66 -0.07307 0.05488 0.000001000.00000 141 D67 0.01107 -0.01568 0.000001000.00000 142 D68 -0.03016 0.12013 0.000001000.00000 143 D69 0.07233 -0.04665 0.000001000.00000 144 D70 0.06416 -0.02430 0.000001000.00000 145 D71 0.06422 -0.02744 0.000001000.00000 146 D72 0.03016 -0.10200 0.000001000.00000 147 D73 0.02198 -0.07964 0.000001000.00000 148 D74 0.02204 -0.08279 0.000001000.00000 149 D75 -0.01038 0.03167 0.000001000.00000 150 D76 -0.01855 0.05403 0.000001000.00000 151 D77 -0.01849 0.05089 0.000001000.00000 152 D78 -0.00195 0.00115 0.000001000.00000 153 D79 -0.00162 -0.02415 0.000001000.00000 154 D80 0.00953 -0.01472 0.000001000.00000 155 D81 -0.00095 0.02185 0.000001000.00000 156 D82 -0.00063 -0.00345 0.000001000.00000 157 D83 0.01053 0.00598 0.000001000.00000 158 D84 -0.01133 0.01631 0.000001000.00000 159 D85 -0.01101 -0.00899 0.000001000.00000 160 D86 0.00015 0.00044 0.000001000.00000 RFO step: Lambda0=1.274500644D-10 Lambda=-1.73587194D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00008249 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66244 0.00002 0.00000 0.00004 0.00004 2.66248 R2 2.66265 -0.00002 0.00000 -0.00004 -0.00004 2.66261 R3 2.06534 0.00000 0.00000 0.00000 0.00000 2.06534 R4 2.66165 0.00000 0.00000 0.00001 0.00001 2.66166 R5 2.81421 0.00000 0.00000 -0.00001 -0.00001 2.81420 R6 4.08662 -0.00001 0.00000 -0.00019 -0.00019 4.08643 R7 2.06535 0.00000 0.00000 -0.00001 -0.00001 2.06534 R8 2.81429 -0.00001 0.00000 -0.00004 -0.00004 2.81425 R9 4.08613 0.00000 0.00000 0.00013 0.00013 4.08626 R10 2.30655 0.00000 0.00000 0.00000 0.00000 2.30655 R11 2.30653 0.00000 0.00000 0.00000 0.00000 2.30653 R12 2.63247 0.00000 0.00000 0.00001 0.00001 2.63248 R13 2.08316 0.00000 0.00000 0.00000 0.00000 2.08317 R14 2.81668 0.00000 0.00000 0.00002 0.00002 2.81670 R15 2.64041 0.00000 0.00000 0.00001 0.00001 2.64041 R16 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R17 2.63250 -0.00001 0.00000 -0.00001 -0.00001 2.63249 R18 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R19 2.08318 0.00000 0.00000 -0.00001 -0.00001 2.08317 R20 2.81672 -0.00001 0.00000 -0.00003 -0.00003 2.81668 R21 2.12108 0.00000 0.00000 0.00001 0.00001 2.12109 R22 2.12806 0.00000 0.00000 -0.00001 -0.00001 2.12805 R23 2.87800 0.00000 0.00000 -0.00001 -0.00001 2.87799 R24 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 R25 2.12806 0.00000 0.00000 -0.00001 -0.00001 2.12805 A1 1.88432 0.00000 0.00000 0.00001 0.00001 1.88433 A2 2.20172 0.00000 0.00000 -0.00003 -0.00003 2.20169 A3 2.10324 0.00000 0.00000 0.00001 0.00001 2.10326 A4 1.54649 0.00000 0.00000 0.00011 0.00011 1.54660 A5 1.86749 0.00000 0.00000 -0.00001 -0.00001 1.86748 A6 1.87754 0.00000 0.00000 0.00002 0.00002 1.87756 A7 1.74604 -0.00001 0.00000 -0.00011 -0.00011 1.74594 A8 2.20168 0.00000 0.00000 0.00001 0.00001 2.20169 A9 1.86745 0.00000 0.00000 0.00002 0.00002 1.86747 A10 1.87760 0.00000 0.00000 -0.00002 -0.00002 1.87758 A11 2.10325 0.00000 0.00000 0.00002 0.00002 2.10327 A12 1.54663 0.00000 0.00000 0.00000 0.00000 1.54663 A13 1.74599 -0.00001 0.00000 -0.00008 -0.00008 1.74591 A14 1.90275 -0.00001 0.00000 -0.00002 -0.00002 1.90273 A15 2.02847 0.00000 0.00000 -0.00002 -0.00002 2.02845 A16 2.35193 0.00001 0.00000 0.00004 0.00004 2.35197 A17 1.90271 0.00000 0.00000 0.00000 0.00000 1.90271 A18 2.02830 0.00001 0.00000 0.00004 0.00004 2.02835 A19 2.35213 -0.00001 0.00000 -0.00004 -0.00004 2.35209 A20 1.68844 0.00001 0.00000 0.00009 0.00009 1.68852 A21 1.71120 0.00000 0.00000 -0.00003 -0.00003 1.71117 A22 1.65526 0.00000 0.00000 -0.00004 -0.00004 1.65522 A23 2.09392 0.00000 0.00000 -0.00001 -0.00001 2.09391 A24 2.09304 0.00000 0.00000 0.00000 0.00000 2.09304 A25 2.02906 0.00000 0.00000 0.00001 0.00001 2.02906 A26 2.06328 0.00000 0.00000 -0.00001 -0.00001 2.06327 A27 2.10717 0.00000 0.00000 -0.00001 -0.00001 2.10716 A28 2.10012 0.00000 0.00000 0.00001 0.00001 2.10013 A29 2.06325 0.00000 0.00000 0.00001 0.00001 2.06326 A30 2.10013 0.00000 0.00000 0.00000 0.00000 2.10013 A31 2.10716 0.00000 0.00000 0.00000 0.00000 2.10716 A32 1.68861 0.00000 0.00000 -0.00002 -0.00002 1.68859 A33 1.71100 0.00000 0.00000 0.00005 0.00005 1.71105 A34 1.65526 0.00000 0.00000 -0.00001 -0.00001 1.65525 A35 2.09391 0.00000 0.00000 0.00001 0.00001 2.09392 A36 2.09303 0.00000 0.00000 -0.00001 -0.00001 2.09303 A37 2.02909 0.00000 0.00000 -0.00001 -0.00001 2.02908 A38 1.92132 0.00000 0.00000 -0.00001 -0.00001 1.92131 A39 1.87542 0.00000 0.00000 0.00003 0.00003 1.87545 A40 1.98201 0.00000 0.00000 -0.00001 -0.00001 1.98200 A41 1.85772 0.00000 0.00000 0.00000 0.00000 1.85771 A42 1.91889 0.00000 0.00000 0.00000 0.00000 1.91889 A43 1.90378 0.00000 0.00000 -0.00001 -0.00001 1.90378 A44 1.98199 0.00000 0.00000 0.00001 0.00001 1.98200 A45 1.92129 0.00000 0.00000 0.00001 0.00001 1.92130 A46 1.87550 0.00000 0.00000 -0.00003 -0.00003 1.87547 A47 1.91890 0.00000 0.00000 0.00000 0.00000 1.91890 A48 1.90377 0.00000 0.00000 -0.00001 -0.00001 1.90377 A49 1.85769 0.00000 0.00000 0.00002 0.00002 1.85770 D1 -0.00933 0.00000 0.00000 0.00009 0.00009 -0.00924 D2 3.12421 0.00000 0.00000 0.00008 0.00008 3.12429 D3 0.00931 0.00000 0.00000 -0.00008 -0.00008 0.00923 D4 -3.12428 0.00000 0.00000 -0.00006 -0.00006 -3.12434 D5 0.00013 0.00000 0.00000 -0.00013 -0.00013 0.00000 D6 2.64817 0.00000 0.00000 -0.00002 -0.00002 2.64815 D7 -1.77205 0.00000 0.00000 -0.00012 -0.00012 -1.77217 D8 -2.64807 0.00000 0.00000 -0.00009 -0.00009 -2.64817 D9 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00002 D10 1.86293 -0.00001 0.00000 -0.00008 -0.00008 1.86285 D11 1.77209 0.00001 0.00000 0.00003 0.00003 1.77212 D12 -1.86305 0.00001 0.00000 0.00013 0.00013 -1.86292 D13 -0.00008 0.00000 0.00000 0.00004 0.00004 -0.00005 D14 -2.68737 0.00000 0.00000 0.00009 0.00009 -2.68728 D15 0.44412 0.00000 0.00000 0.00007 0.00007 0.44418 D16 -0.00571 0.00000 0.00000 0.00004 0.00004 -0.00567 D17 3.12578 0.00000 0.00000 0.00002 0.00002 3.12580 D18 1.94927 0.00000 0.00000 0.00002 0.00002 1.94928 D19 -1.20244 0.00000 0.00000 0.00000 0.00000 -1.20244 D20 -3.05061 0.00000 0.00000 -0.00003 -0.00003 -3.05064 D21 -0.92737 0.00000 0.00000 -0.00003 -0.00003 -0.92740 D22 1.12182 0.00000 0.00000 -0.00003 -0.00003 1.12178 D23 1.00413 0.00000 0.00000 -0.00005 -0.00005 1.00409 D24 3.12738 0.00000 0.00000 -0.00005 -0.00005 3.12733 D25 -1.10663 0.00000 0.00000 -0.00005 -0.00005 -1.10668 D26 -0.94302 0.00000 0.00000 0.00000 0.00000 -0.94302 D27 1.18023 0.00000 0.00000 0.00000 0.00000 1.18022 D28 -3.05377 0.00000 0.00000 -0.00001 -0.00001 -3.05378 D29 0.00576 0.00000 0.00000 -0.00006 -0.00006 0.00570 D30 -3.12566 0.00000 0.00000 -0.00005 -0.00005 -3.12571 D31 2.68726 0.00000 0.00000 0.00003 0.00003 2.68729 D32 -0.44416 0.00000 0.00000 0.00004 0.00004 -0.44412 D33 -1.94925 0.00000 0.00000 -0.00002 -0.00002 -1.94926 D34 1.20251 0.00000 0.00000 0.00000 0.00000 1.20251 D35 -1.00398 0.00000 0.00000 -0.00002 -0.00002 -1.00400 D36 -3.12721 0.00000 0.00000 -0.00004 -0.00004 -3.12724 D37 1.10680 0.00000 0.00000 -0.00003 -0.00003 1.10676 D38 3.05074 0.00000 0.00000 -0.00003 -0.00003 3.05071 D39 0.92752 0.00000 0.00000 -0.00004 -0.00004 0.92747 D40 -1.12167 0.00000 0.00000 -0.00004 -0.00004 -1.12171 D41 0.94312 0.00000 0.00000 -0.00005 -0.00005 0.94308 D42 -1.18011 0.00000 0.00000 -0.00006 -0.00006 -1.18016 D43 3.05390 0.00000 0.00000 -0.00006 -0.00006 3.05384 D44 -1.14994 0.00000 0.00000 0.00004 0.00004 -1.14990 D45 1.82222 0.00000 0.00000 -0.00003 -0.00003 1.82219 D46 -2.95367 0.00000 0.00000 0.00003 0.00003 -2.95364 D47 0.01849 0.00000 0.00000 -0.00004 -0.00004 0.01845 D48 0.58766 0.00000 0.00000 0.00005 0.00005 0.58771 D49 -2.72336 0.00000 0.00000 -0.00002 -0.00002 -2.72338 D50 -0.96564 0.00000 0.00000 0.00014 0.00014 -0.96550 D51 -2.98184 0.00000 0.00000 0.00014 0.00014 -2.98170 D52 1.19431 0.00000 0.00000 0.00013 0.00013 1.19444 D53 -2.72214 0.00000 0.00000 0.00007 0.00007 -2.72207 D54 1.54485 0.00000 0.00000 0.00006 0.00006 1.54491 D55 -0.56218 0.00000 0.00000 0.00005 0.00005 -0.56213 D56 0.80484 0.00000 0.00000 0.00009 0.00009 0.80494 D57 -1.21135 0.00000 0.00000 0.00008 0.00008 -1.21127 D58 2.96480 0.00000 0.00000 0.00008 0.00008 2.96488 D59 0.00012 0.00000 0.00000 -0.00009 -0.00009 0.00003 D60 2.97282 0.00000 0.00000 -0.00008 -0.00008 2.97274 D61 -2.97275 0.00000 0.00000 -0.00002 -0.00002 -2.97277 D62 -0.00005 0.00000 0.00000 -0.00001 -0.00001 -0.00006 D63 1.14989 0.00000 0.00000 0.00000 0.00000 1.14989 D64 2.95349 0.00000 0.00000 0.00005 0.00005 2.95354 D65 -0.58781 0.00000 0.00000 0.00003 0.00003 -0.58779 D66 -1.82210 0.00000 0.00000 -0.00001 -0.00001 -1.82211 D67 -0.01850 0.00000 0.00000 0.00004 0.00004 -0.01847 D68 2.72338 0.00000 0.00000 0.00001 0.00001 2.72340 D69 -1.19454 0.00000 0.00000 0.00011 0.00011 -1.19443 D70 0.96539 0.00000 0.00000 0.00012 0.00012 0.96551 D71 2.98158 0.00000 0.00000 0.00013 0.00013 2.98171 D72 0.56215 0.00000 0.00000 0.00008 0.00008 0.56223 D73 2.72208 0.00000 0.00000 0.00009 0.00009 2.72217 D74 -1.54492 0.00000 0.00000 0.00010 0.00010 -1.54481 D75 -2.96481 0.00000 0.00000 0.00006 0.00006 -2.96475 D76 -0.80488 0.00000 0.00000 0.00008 0.00008 -0.80480 D77 1.21131 0.00000 0.00000 0.00008 0.00008 1.21140 D78 0.00006 0.00000 0.00000 -0.00011 -0.00011 -0.00005 D79 -2.16117 0.00000 0.00000 -0.00013 -0.00013 -2.16130 D80 2.09113 0.00000 0.00000 -0.00015 -0.00015 2.09098 D81 2.16133 0.00000 0.00000 -0.00012 -0.00012 2.16120 D82 0.00010 0.00000 0.00000 -0.00014 -0.00014 -0.00005 D83 -2.03079 0.00000 0.00000 -0.00016 -0.00016 -2.03095 D84 -2.09093 0.00000 0.00000 -0.00013 -0.00013 -2.09107 D85 2.03102 0.00000 0.00000 -0.00015 -0.00015 2.03087 D86 0.00014 0.00000 0.00000 -0.00017 -0.00017 -0.00003 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000382 0.001800 YES RMS Displacement 0.000082 0.001200 YES Predicted change in Energy=-8.615631D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,6) 1.4089 1.2657 1.3817 -DE/DX = 0.0 ! ! R2 R(1,7) 1.409 1.2659 1.3817 -DE/DX = 0.0 ! ! R3 R(2,3) 1.0929 1.0818 1.0818 -DE/DX = 0.0 ! ! R4 R(2,4) 1.4085 1.5349 1.5349 -DE/DX = 0.0 ! ! R5 R(2,7) 1.4892 1.5175 1.5175 -DE/DX = 0.0 ! ! R6 R(2,10) 2.1625 2.2958 1.5504 -DE/DX = 0.0 ! ! R7 R(4,5) 1.0929 1.0818 1.0818 -DE/DX = 0.0 ! ! R8 R(4,6) 1.4893 1.5174 1.5174 -DE/DX = 0.0 ! ! R9 R(4,13) 2.1623 2.2 1.5504 -DE/DX = 0.0 ! ! R10 R(6,8) 1.2206 1.1894 1.1894 -DE/DX = 0.0 ! ! R11 R(7,9) 1.2206 1.1894 1.1894 -DE/DX = 0.0 ! ! R12 R(10,11) 1.393 1.5143 1.5143 -DE/DX = 0.0 ! ! R13 R(10,14) 1.1024 1.0798 1.0798 -DE/DX = 0.0 ! ! R14 R(10,18) 1.4905 1.5522 1.5522 -DE/DX = 0.0 ! ! R15 R(11,12) 1.3972 1.4791 1.3195 -DE/DX = 0.0 ! ! R16 R(11,15) 1.1006 1.071 1.071 -DE/DX = 0.0 ! ! R17 R(12,13) 1.3931 1.5143 1.5143 -DE/DX = 0.0 ! ! R18 R(12,16) 1.1006 1.071 1.071 -DE/DX = 0.0 ! ! R19 R(13,17) 1.1024 1.0798 1.0798 -DE/DX = 0.0 ! ! R20 R(13,21) 1.4905 1.5522 1.5522 -DE/DX = 0.0 ! ! R21 R(18,19) 1.1224 1.0841 1.0841 -DE/DX = 0.0 ! ! R22 R(18,20) 1.1261 1.0816 1.0816 -DE/DX = 0.0 ! ! R23 R(18,21) 1.523 1.7439 1.5612 -DE/DX = 0.0 ! ! R24 R(21,22) 1.1224 1.084 1.084 -DE/DX = 0.0 ! ! R25 R(21,23) 1.1261 1.0816 1.0816 -DE/DX = 0.0 ! ! A1 A(6,1,7) 107.9636 95.0691 112.7771 -DE/DX = 0.0 ! ! A2 A(3,2,4) 126.1491 105.5928 112.9798 -DE/DX = 0.0 ! ! A3 A(3,2,7) 120.507 140.0 108.9359 -DE/DX = 0.0 ! ! A4 A(3,2,10) 88.6074 102.021 110.0289 -DE/DX = 0.0 ! ! A5 A(4,2,7) 106.9993 96.2901 104.6258 -DE/DX = 0.0 ! ! A6 A(4,2,10) 107.5752 108.5676 109.8443 -DE/DX = 0.0 ! ! A7 A(7,2,10) 100.041 102.0953 110.2944 -DE/DX = 0.0 ! ! A8 A(2,4,5) 126.1467 105.597 112.9856 -DE/DX = 0.0 ! ! A9 A(2,4,6) 106.9971 96.2926 104.6298 -DE/DX = 0.0 ! ! A10 A(2,4,13) 107.5788 98.4014 109.8385 -DE/DX = 0.0 ! ! A11 A(5,4,6) 120.5072 140.0 108.9398 -DE/DX = 0.0 ! ! A12 A(5,4,13) 88.6151 105.4954 110.0211 -DE/DX = 0.0 ! ! A13 A(6,4,13) 100.0379 103.841 110.295 -DE/DX = 0.0 ! ! A14 A(1,6,4) 109.0198 115.7552 108.9521 -DE/DX = 0.0 ! ! A15 A(1,6,8) 116.2225 111.6752 122.2594 -DE/DX = 0.0 ! ! A16 A(4,6,8) 134.7555 128.7833 128.7833 -DE/DX = 0.0 ! ! A17 A(1,7,2) 109.0172 115.7381 108.9533 -DE/DX = 0.0 ! ! A18 A(1,7,9) 116.2133 111.6931 122.261 -DE/DX = 0.0 ! ! A19 A(2,7,9) 134.7673 128.7805 128.7805 -DE/DX = 0.0 ! ! A20 A(2,10,11) 96.7404 105.8576 107.8272 -DE/DX = 0.0 ! ! A21 A(2,10,14) 98.0446 108.4875 109.7626 -DE/DX = 0.0 ! ! A22 A(2,10,18) 94.8393 104.5831 106.7577 -DE/DX = 0.0 ! ! A23 A(11,10,14) 119.9729 109.1143 112.5189 -DE/DX = 0.0 ! ! A24 A(11,10,18) 119.9226 120.0 108.0487 -DE/DX = 0.0 ! ! A25 A(14,10,18) 116.2563 108.2432 111.6866 -DE/DX = 0.0 ! ! A26 A(10,11,12) 118.2175 111.4664 114.7477 -DE/DX = 0.0 ! ! A27 A(10,11,15) 120.732 121.0831 121.0831 -DE/DX = 0.0 ! ! A28 A(12,11,15) 120.3279 127.4064 124.1691 -DE/DX = 0.0 ! ! A29 A(11,12,13) 118.2158 111.4668 114.7496 -DE/DX = 0.0 ! ! A30 A(11,12,16) 120.3289 127.4061 124.1678 -DE/DX = 0.0 ! ! A31 A(13,12,16) 120.7312 121.0825 121.0825 -DE/DX = 0.0 ! ! A32 A(4,13,12) 96.75 110.6897 107.8342 -DE/DX = 0.0 ! ! A33 A(4,13,17) 98.0331 98.3347 109.759 -DE/DX = 0.0 ! ! A34 A(4,13,21) 94.8394 108.2589 106.7555 -DE/DX = 0.0 ! ! A35 A(12,13,17) 119.9724 109.1154 112.521 -DE/DX = 0.0 ! ! A36 A(12,13,21) 119.9219 120.0 108.0452 -DE/DX = 0.0 ! ! A37 A(17,13,21) 116.258 108.2424 111.6869 -DE/DX = 0.0 ! ! A38 A(10,18,19) 110.0833 109.5486 109.5486 -DE/DX = 0.0 ! ! A39 A(10,18,20) 107.4536 108.9502 108.9502 -DE/DX = 0.0 ! ! A40 A(10,18,21) 113.5606 105.7683 109.3049 -DE/DX = 0.0 ! ! A41 A(19,18,20) 106.4394 107.8409 107.8409 -DE/DX = 0.0 ! ! A42 A(19,18,21) 109.9445 113.7607 110.714 -DE/DX = 0.0 ! ! A43 A(20,18,21) 109.0787 110.8881 110.4486 -DE/DX = 0.0 ! ! A44 A(13,21,18) 113.5594 105.7654 109.3031 -DE/DX = 0.0 ! ! A45 A(13,21,22) 110.0819 109.5528 109.5528 -DE/DX = 0.0 ! ! A46 A(13,21,23) 107.458 108.9461 108.9461 -DE/DX = 0.0 ! ! A47 A(18,21,22) 109.9451 113.7669 110.7154 -DE/DX = 0.0 ! ! A48 A(18,21,23) 109.0782 110.8831 110.4477 -DE/DX = 0.0 ! ! A49 A(22,21,23) 106.4376 107.8421 107.8421 -DE/DX = 0.0 ! ! D1 D(7,1,6,4) -0.5347 44.9896 2.5545 -DE/DX = 0.0 ! ! D2 D(7,1,6,8) 179.004 -154.9369 -176.6859 -DE/DX = 0.0 ! ! D3 D(6,1,7,2) 0.5336 -45.0042 -2.5682 -DE/DX = 0.0 ! ! D4 D(6,1,7,9) -179.008 154.9278 176.6698 -DE/DX = 0.0 ! ! D5 D(3,2,4,5) 0.0072 -0.0274 -0.0303 -DE/DX = 0.0 ! ! D6 D(3,2,4,6) 151.7289 146.1673 118.336 -DE/DX = 0.0 ! ! D7 D(3,2,4,13) -101.5311 -108.7878 -123.2871 -DE/DX = 0.0 ! ! D8 D(7,2,4,5) -151.7235 -146.218 -118.3864 -DE/DX = 0.0 ! ! D9 D(7,2,4,6) -0.0018 -0.0233 -0.0201 -DE/DX = 0.0 ! ! D10 D(7,2,4,13) 106.7382 105.0216 118.3568 -DE/DX = 0.0 ! ! D11 D(10,2,4,5) 101.5335 108.7469 123.2368 -DE/DX = 0.0 ! ! D12 D(10,2,4,6) -106.7448 -105.0583 -118.397 -DE/DX = 0.0 ! ! D13 D(10,2,4,13) -0.0048 -0.0135 -0.0201 -DE/DX = 0.0 ! ! D14 D(3,2,7,1) -153.9748 -94.7869 -119.5885 -DE/DX = 0.0 ! ! D15 D(3,2,7,9) 25.4459 61.2381 61.2381 -DE/DX = 0.0 ! ! D16 D(4,2,7,1) -0.3269 28.7225 1.4822 -DE/DX = 0.0 ! ! D17 D(4,2,7,9) 179.0938 -175.2525 -177.6912 -DE/DX = 0.0 ! ! D18 D(10,2,7,1) 111.6848 139.2861 119.5527 -DE/DX = 0.0 ! ! D19 D(10,2,7,9) -68.8945 -64.6889 -59.6207 -DE/DX = 0.0 ! ! D20 D(3,2,10,11) -174.7871 171.4173 179.2945 -DE/DX = 0.0 ! ! D21 D(3,2,10,14) -53.1343 -71.5881 -57.8156 -DE/DX = 0.0 ! ! D22 D(3,2,10,18) 64.2753 43.7564 63.3997 -DE/DX = 0.0 ! ! D23 D(4,2,10,11) 57.5326 60.2283 54.3116 -DE/DX = 0.0 ! ! D24 D(4,2,10,14) 179.1854 177.223 177.2014 -DE/DX = 0.0 ! ! D25 D(4,2,10,18) -63.405 -67.4325 -61.5832 -DE/DX = 0.0 ! ! D26 D(7,2,10,11) -54.0308 -40.7354 -60.5023 -DE/DX = 0.0 ! ! D27 D(7,2,10,14) 67.622 76.2592 62.3875 -DE/DX = 0.0 ! ! D28 D(7,2,10,18) -174.9684 -168.3962 -176.3971 -DE/DX = 0.0 ! ! D29 D(2,4,6,1) 0.33 -28.6831 -1.4478 -DE/DX = 0.0 ! ! D30 D(2,4,6,8) -179.0873 175.2892 177.7281 -DE/DX = 0.0 ! ! D31 D(5,4,6,1) 153.9687 94.8374 119.6339 -DE/DX = 0.0 ! ! D32 D(5,4,6,8) -25.4487 -61.1902 -61.1902 -DE/DX = 0.0 ! ! D33 D(13,4,6,1) -111.6837 -128.9689 -119.514 -DE/DX = 0.0 ! ! D34 D(13,4,6,8) 68.899 75.0035 59.6619 -DE/DX = 0.0 ! ! D35 D(2,4,13,12) -57.5238 -63.1662 -54.2827 -DE/DX = 0.0 ! ! D36 D(2,4,13,17) -179.1758 -177.3153 -177.1774 -DE/DX = 0.0 ! ! D37 D(2,4,13,21) 63.4148 70.2588 61.6104 -DE/DX = 0.0 ! ! D38 D(5,4,13,12) 174.7948 -172.0096 -179.2636 -DE/DX = 0.0 ! ! D39 D(5,4,13,17) 53.1427 73.8413 57.8417 -DE/DX = 0.0 ! ! D40 D(5,4,13,21) -64.2667 -38.5846 -63.3705 -DE/DX = 0.0 ! ! D41 D(6,4,13,12) 54.037 35.4896 60.533 -DE/DX = 0.0 ! ! D42 D(6,4,13,17) -67.615 -78.6596 -62.3617 -DE/DX = 0.0 ! ! D43 D(6,4,13,21) 174.9755 168.9146 176.4261 -DE/DX = 0.0 ! ! D44 D(2,10,11,12) -65.8869 -62.1324 -57.2552 -DE/DX = 0.0 ! ! D45 D(2,10,11,15) 104.4054 120.1138 122.8588 -DE/DX = 0.0 ! ! D46 D(14,10,11,12) -169.2331 -178.7042 -178.4416 -DE/DX = 0.0 ! ! D47 D(14,10,11,15) 1.0591 3.5419 1.6724 -DE/DX = 0.0 ! ! D48 D(18,10,11,12) 33.6705 55.658 57.7901 -DE/DX = 0.0 ! ! D49 D(18,10,11,15) -156.0372 -122.0959 -122.0959 -DE/DX = 0.0 ! ! D50 D(2,10,18,19) -55.3272 -57.5266 -60.2194 -DE/DX = 0.0 ! ! D51 D(2,10,18,20) -170.8467 -175.2797 -177.9725 -DE/DX = 0.0 ! ! D52 D(2,10,18,21) 68.429 65.467 61.2524 -DE/DX = 0.0 ! ! D53 D(11,10,18,19) -155.967 -175.966 -175.966 -DE/DX = 0.0 ! ! D54 D(11,10,18,20) 88.5135 66.2809 66.2809 -DE/DX = 0.0 ! ! D55 D(11,10,18,21) -32.2108 -52.9724 -54.4942 -DE/DX = 0.0 ! ! D56 D(14,10,18,19) 46.1142 57.9885 59.765 -DE/DX = 0.0 ! ! D57 D(14,10,18,20) -69.4053 -59.7646 -57.9881 -DE/DX = 0.0 ! ! D58 D(14,10,18,21) 169.8704 -179.0179 -178.7632 -DE/DX = 0.0 ! ! D59 D(10,11,12,13) 0.007 -0.0085 -0.0059 -DE/DX = 0.0 ! ! D60 D(10,11,12,16) 170.3299 -177.5766 -179.8821 -DE/DX = 0.0 ! ! D61 D(15,11,12,13) -170.326 177.5698 179.8761 -DE/DX = 0.0 ! ! D62 D(15,11,12,16) -0.003 0.0016 -0.0001 -DE/DX = 0.0 ! ! D63 D(11,12,13,4) 65.8839 71.5609 57.2577 -DE/DX = 0.0 ! ! D64 D(11,12,13,17) 169.2223 178.7114 178.4458 -DE/DX = 0.0 ! ! D65 D(11,12,13,21) -33.6793 -55.6509 -57.7868 -DE/DX = 0.0 ! ! D66 D(16,12,13,4) -104.3985 -110.6946 -122.8619 -DE/DX = 0.0 ! ! D67 D(16,12,13,17) -1.0601 -3.5441 -1.6738 -DE/DX = 0.0 ! ! D68 D(16,12,13,21) 156.0383 122.0936 122.0936 -DE/DX = 0.0 ! ! D69 D(4,13,21,18) -68.4423 -75.3357 -61.2396 -DE/DX = 0.0 ! ! D70 D(4,13,21,22) 55.3127 47.666 60.2355 -DE/DX = 0.0 ! ! D71 D(4,13,21,23) 170.8318 165.4206 177.9901 -DE/DX = 0.0 ! ! D72 D(12,13,21,18) 32.2088 52.9857 54.5124 -DE/DX = 0.0 ! ! D73 D(12,13,21,22) 155.9637 175.9874 175.9874 -DE/DX = 0.0 ! ! D74 D(12,13,21,23) -88.5172 -66.258 -66.258 -DE/DX = 0.0 ! ! D75 D(17,13,21,18) -169.8709 179.0321 178.7817 -DE/DX = 0.0 ! ! D76 D(17,13,21,22) -46.116 -57.9662 -59.7432 -DE/DX = 0.0 ! ! D77 D(17,13,21,23) 69.4031 59.7884 58.0114 -DE/DX = 0.0 ! ! D78 D(10,18,21,13) 0.0033 -0.0095 -0.0133 -DE/DX = 0.0 ! ! D79 D(10,18,21,22) -123.8261 -120.2948 -120.7824 -DE/DX = 0.0 ! ! D80 D(10,18,21,23) 119.8129 117.9471 119.8375 -DE/DX = 0.0 ! ! D81 D(19,18,21,13) 123.835 120.2689 120.7509 -DE/DX = 0.0 ! ! D82 D(19,18,21,22) 0.0056 -0.0164 -0.0182 -DE/DX = 0.0 ! ! D83 D(19,18,21,23) -116.3555 -121.7745 -119.3983 -DE/DX = 0.0 ! ! D84 D(20,18,21,13) -119.8017 -117.9753 -119.8708 -DE/DX = 0.0 ! ! D85 D(20,18,21,22) 116.3689 121.7395 119.3601 -DE/DX = 0.0 ! ! D86 D(20,18,21,23) 0.0078 -0.0187 -0.02 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.077960 -0.048817 -0.404709 2 6 0 -0.259401 0.686678 0.907717 3 1 0 0.118241 1.330282 1.706253 4 6 0 -0.220365 -0.721112 0.886747 5 1 0 0.192928 -1.366256 1.666164 6 6 0 -1.373175 -1.176340 0.061106 7 6 0 -1.436270 1.101753 0.095036 8 8 0 -1.816166 -2.264221 -0.270669 9 8 0 -1.939197 2.172709 -0.204779 10 6 0 1.342827 1.403243 -0.355612 11 6 0 0.938911 0.750424 -1.518044 12 6 0 0.977530 -0.646129 -1.538868 13 6 0 1.417726 -1.309952 -0.395985 14 1 0 1.159686 2.484008 -0.238944 15 1 0 0.451758 1.305160 -2.334339 16 1 0 0.521062 -1.202385 -2.371695 17 1 0 1.294509 -2.402162 -0.311638 18 6 0 2.431649 0.824770 0.481939 19 1 0 2.339640 1.189586 1.539429 20 1 0 3.408345 1.225811 0.090303 21 6 0 2.473656 -0.697453 0.459334 22 1 0 2.402666 -1.098018 1.505451 23 1 0 3.470714 -1.032224 0.056904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.360206 0.000000 3 H 3.343857 1.092932 0.000000 4 C 2.360190 1.408487 2.234830 0.000000 5 H 3.343813 2.234811 2.697870 1.092937 0.000000 6 C 1.408904 2.329823 3.348729 1.489257 2.250545 7 C 1.409015 1.489214 2.250500 2.329821 3.348701 8 O 2.234841 3.538349 4.535483 2.503472 2.931572 9 O 2.234817 2.503528 2.931686 3.538363 4.535488 10 C 3.716541 2.162545 2.399213 2.915461 3.616625 11 C 3.313580 2.706350 3.377251 3.048337 3.895639 12 C 3.313475 3.048303 3.895560 2.706322 3.377337 13 C 3.716229 2.915292 3.616477 2.162286 2.399117 14 H 4.114005 2.561061 2.489876 3.666676 4.403247 15 H 3.457774 3.376269 4.054411 3.864314 4.817414 16 H 3.457552 3.864223 4.817294 3.376208 4.054482 17 H 4.113446 3.666387 4.403025 2.560644 2.489635 18 C 4.678234 2.728023 2.665772 3.096256 3.348859 19 H 4.982821 2.721579 2.232093 3.260427 3.340174 20 H 5.654136 3.796208 3.667014 4.194326 4.420527 21 C 4.678088 3.096202 3.348805 2.727819 2.665607 22 H 4.982524 3.260219 3.339994 2.721240 2.231754 23 H 5.654021 4.194313 4.420505 3.795984 3.666767 6 7 8 9 10 6 C 0.000000 7 C 2.279219 0.000000 8 O 1.220574 3.407028 0.000000 9 O 3.406934 1.220562 4.439124 0.000000 10 C 3.768895 2.831495 4.841151 3.374390 0.000000 11 C 3.398805 2.892568 4.270184 3.468583 1.393043 12 C 2.892552 3.398701 3.468614 4.270004 2.394465 13 C 2.831239 3.768650 3.374076 4.840911 2.714530 14 H 4.461341 2.959926 5.603782 3.114667 1.102363 15 H 3.902099 3.083487 4.705602 3.317278 2.172322 16 H 3.083396 3.901918 3.317294 4.705279 3.395465 17 H 2.959411 4.460937 3.114001 5.603366 3.805966 18 C 4.319517 3.897078 5.305866 4.625237 1.490523 19 H 4.644140 4.043697 5.698768 4.724113 2.151852 20 H 5.351085 4.846206 6.293340 5.438740 2.120539 21 C 3.896926 4.319419 4.624958 5.305860 2.521078 22 H 4.043420 4.643888 4.723682 5.698624 3.292890 23 H 4.846034 5.351057 5.438402 6.293426 3.260303 11 12 13 14 15 11 C 0.000000 12 C 1.397242 0.000000 13 C 2.394458 1.393059 0.000000 14 H 2.165676 3.394222 3.805967 0.000000 15 H 1.100631 2.171806 3.395456 2.506298 0.000000 16 H 2.171815 1.100629 2.172327 4.306502 2.508780 17 H 3.394210 2.165691 1.102370 4.888570 4.306481 18 C 2.496743 2.891655 2.521077 2.211478 3.475941 19 H 3.391614 3.834202 3.292938 2.496083 4.310862 20 H 2.985109 3.473790 3.260235 2.597677 3.824472 21 C 2.891680 2.496765 1.490542 3.512236 3.987874 22 H 3.834167 3.391621 2.151856 4.173586 4.932068 23 H 3.473949 2.985217 2.120613 4.218087 4.505053 16 17 18 19 20 16 H 0.000000 17 H 2.506296 0.000000 18 C 3.987847 3.512256 0.000000 19 H 4.932103 4.173656 1.122426 0.000000 20 H 4.504883 4.218062 1.126121 1.800947 0.000000 21 C 3.475961 2.211520 1.522970 2.178412 2.169970 22 H 4.310868 2.496121 2.178424 2.288724 2.900727 23 H 3.824591 2.597773 2.169962 2.900629 2.259143 21 22 23 21 C 0.000000 22 H 1.122432 0.000000 23 H 1.126119 1.800929 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 2.155113 0.000054 0.218510 2 6 0 0.277359 0.704210 -1.025988 3 1 0 -0.142267 1.348859 -1.802417 4 6 0 0.277383 -0.704277 -1.025893 5 1 0 -0.142140 -1.349011 -1.802315 6 6 0 1.467220 -1.139550 -0.243136 7 6 0 1.467110 1.139669 -0.243284 8 8 0 1.949776 -2.219526 0.057847 9 8 0 1.949712 2.219597 0.057750 10 6 0 -1.303862 1.357270 0.296832 11 6 0 -0.846450 0.698745 1.435993 12 6 0 -0.846321 -0.698497 1.436106 13 6 0 -1.303485 -1.357260 0.296963 14 1 0 -1.153956 2.444307 0.191563 15 1 0 -0.349522 1.254617 2.245596 16 1 0 -0.349254 -1.254163 2.245762 17 1 0 -1.153215 -2.444263 0.191784 18 6 0 -2.401958 0.761303 -0.515982 19 1 0 -2.352763 1.144162 -1.569945 20 1 0 -3.376609 1.129259 -0.088417 21 6 0 -2.401734 -0.761667 -0.515954 22 1 0 -2.352323 -1.144562 -1.569901 23 1 0 -3.376337 -1.129884 -0.088508 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578329 0.8579622 0.6508685 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55275 -1.45887 -1.44114 -1.36646 -1.22986 Alpha occ. eigenvalues -- -1.19320 -1.18303 -0.96999 -0.89294 -0.87035 Alpha occ. eigenvalues -- -0.83218 -0.81048 -0.68080 -0.66068 -0.64852 Alpha occ. eigenvalues -- -0.64366 -0.62922 -0.60027 -0.58563 -0.57162 Alpha occ. eigenvalues -- -0.55237 -0.54617 -0.54053 -0.52975 -0.52506 Alpha occ. eigenvalues -- -0.48002 -0.47292 -0.45832 -0.45296 -0.44566 Alpha occ. eigenvalues -- -0.42901 -0.42334 -0.36843 -0.34505 Alpha virt. eigenvalues -- -0.03570 -0.02014 0.02873 0.05602 0.06849 Alpha virt. eigenvalues -- 0.06914 0.09391 0.10660 0.11413 0.11629 Alpha virt. eigenvalues -- 0.11753 0.12817 0.13413 0.13822 0.14165 Alpha virt. eigenvalues -- 0.14322 0.14626 0.15075 0.15205 0.15540 Alpha virt. eigenvalues -- 0.15826 0.16197 0.17502 0.18343 0.19151 Alpha virt. eigenvalues -- 0.19772 0.22912 0.23248 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 6.258661 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.206943 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.826736 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.206860 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.826739 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.678897 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 3.678875 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 6.265280 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.265234 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.083385 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.150371 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.150336 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.083429 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.861284 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.847292 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.847291 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.861277 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.140046 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.909892 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.900617 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 4.140035 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.909900 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.900621 Mulliken charges: 1 1 O -0.258661 2 C -0.206943 3 H 0.173264 4 C -0.206860 5 H 0.173261 6 C 0.321103 7 C 0.321125 8 O -0.265280 9 O -0.265234 10 C -0.083385 11 C -0.150371 12 C -0.150336 13 C -0.083429 14 H 0.138716 15 H 0.152708 16 H 0.152709 17 H 0.138723 18 C -0.140046 19 H 0.090108 20 H 0.099383 21 C -0.140035 22 H 0.090100 23 H 0.099379 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.258661 2 C -0.033678 4 C -0.033599 6 C 0.321103 7 C 0.321125 8 O -0.265280 9 O -0.265234 10 C 0.055330 11 C 0.002337 12 C 0.002373 13 C 0.055294 18 C 0.049445 21 C 0.049444 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.8578 Y= 0.0005 Z= -1.9276 Tot= 6.1668 N-N= 4.686127796763D+02 E-N=-8.394292363542D+02 KE=-4.711685770724D+01 1|1| IMPERIAL COLLEGE-CHWS-262|FTS|RAM1|ZDO|C10H10O3|JO1213|17-Dec-201 5|0||# opt=qst2 freq am1 geom=connectivity integral=grid=ultrafine||Ti tle Card Required||0,1|O,-2.0779598966,-0.0488173775,-0.404708848|C,-0 .2594011452,0.6866778839,0.9077169159|H,0.1182414603,1.3302822518,1.70 62531355|C,-0.2203653031,-0.721111937,0.8867466916|H,0.1929275503,-1.3 662558463,1.6661635252|C,-1.3731752011,-1.1763396177,0.0611063091|C,-1 .4362702386,1.1017532519,0.0950363155|O,-1.8161656249,-2.264220657,-0. 2706686839|O,-1.9391970066,2.1727088551,-0.2047794356|C,1.3428272424,1 .4032433747,-0.3556124504|C,0.938911266,0.7504238867,-1.5180439348|C,0 .9775301391,-0.6461294991,-1.5388676966|C,1.4177263298,-1.3099522665,- 0.395985489|H,1.1596864924,2.4840080507,-0.2389435178|H,0.4517583065,1 .3051597687,-2.3343391151|H,0.5210618359,-1.2023846312,-2.3716946153|H ,1.2945085461,-2.4021620052,-0.3116382635|C,2.4316491068,0.8247696616, 0.4819391945|H,2.3396401462,1.1895857096,1.5394288259|H,3.4083450314,1 .2258110441,0.0903026604|C,2.4736563605,-0.6974528432,0.4593335025|H,2 .4026660264,-1.0980180872,1.5054511334|H,3.470713996,-1.0322240208,0.0 569040705||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0515048|RMSD=6.790 e-009|RMSF=9.251e-006|Dipole=2.2794676,0.0511215,0.8293885|PG=C01 [X(C 10H10O3)]||@ CONFIDENCE: THAT QUIET ASSURED FEELING YOU HAVE JUST BEFORE YOU FALL FLAT ON YOUR FACE. Job cpu time: 0 days 0 hours 1 minutes 54.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 17 19:00:55 2015. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO 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=2,14=-4,16=1,25=1,41=700000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 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: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\endo\JOH_endo_OST2_AM1.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. O,0,-2.0779598966,-0.0488173775,-0.404708848 C,0,-0.2594011452,0.6866778839,0.9077169159 H,0,0.1182414603,1.3302822518,1.7062531355 C,0,-0.2203653031,-0.721111937,0.8867466916 H,0,0.1929275503,-1.3662558463,1.6661635252 C,0,-1.3731752011,-1.1763396177,0.0611063091 C,0,-1.4362702386,1.1017532519,0.0950363155 O,0,-1.8161656249,-2.264220657,-0.2706686839 O,0,-1.9391970066,2.1727088551,-0.2047794356 C,0,1.3428272424,1.4032433747,-0.3556124504 C,0,0.938911266,0.7504238867,-1.5180439348 C,0,0.9775301391,-0.6461294991,-1.5388676966 C,0,1.4177263298,-1.3099522665,-0.395985489 H,0,1.1596864924,2.4840080507,-0.2389435178 H,0,0.4517583065,1.3051597687,-2.3343391151 H,0,0.5210618359,-1.2023846312,-2.3716946153 H,0,1.2945085461,-2.4021620052,-0.3116382635 C,0,2.4316491068,0.8247696616,0.4819391945 H,0,2.3396401462,1.1895857096,1.5394288259 H,0,3.4083450314,1.2258110441,0.0903026604 C,0,2.4736563605,-0.6974528432,0.4593335025 H,0,2.4026660264,-1.0980180872,1.5054511334 H,0,3.470713996,-1.0322240208,0.0569040705 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,6) 1.4089 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.409 calculate D2E/DX2 analytically ! ! R3 R(2,3) 1.0929 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.4085 calculate D2E/DX2 analytically ! ! R5 R(2,7) 1.4892 calculate D2E/DX2 analytically ! ! R6 R(2,10) 2.1625 calculate D2E/DX2 analytically ! ! R7 R(4,5) 1.0929 calculate D2E/DX2 analytically ! ! R8 R(4,6) 1.4893 calculate D2E/DX2 analytically ! ! R9 R(4,13) 2.1623 calculate D2E/DX2 analytically ! ! R10 R(6,8) 1.2206 calculate D2E/DX2 analytically ! ! R11 R(7,9) 1.2206 calculate D2E/DX2 analytically ! ! R12 R(10,11) 1.393 calculate D2E/DX2 analytically ! ! R13 R(10,14) 1.1024 calculate D2E/DX2 analytically ! ! R14 R(10,18) 1.4905 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.3972 calculate D2E/DX2 analytically ! ! R16 R(11,15) 1.1006 calculate D2E/DX2 analytically ! ! R17 R(12,13) 1.3931 calculate D2E/DX2 analytically ! ! R18 R(12,16) 1.1006 calculate D2E/DX2 analytically ! ! R19 R(13,17) 1.1024 calculate D2E/DX2 analytically ! ! R20 R(13,21) 1.4905 calculate D2E/DX2 analytically ! ! R21 R(18,19) 1.1224 calculate D2E/DX2 analytically ! ! R22 R(18,20) 1.1261 calculate D2E/DX2 analytically ! ! R23 R(18,21) 1.523 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.1224 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.1261 calculate D2E/DX2 analytically ! ! A1 A(6,1,7) 107.9636 calculate D2E/DX2 analytically ! ! A2 A(3,2,4) 126.1491 calculate D2E/DX2 analytically ! ! A3 A(3,2,7) 120.507 calculate D2E/DX2 analytically ! ! A4 A(3,2,10) 88.6074 calculate D2E/DX2 analytically ! ! A5 A(4,2,7) 106.9993 calculate D2E/DX2 analytically ! ! A6 A(4,2,10) 107.5752 calculate D2E/DX2 analytically ! ! A7 A(7,2,10) 100.041 calculate D2E/DX2 analytically ! ! A8 A(2,4,5) 126.1467 calculate D2E/DX2 analytically ! ! A9 A(2,4,6) 106.9971 calculate D2E/DX2 analytically ! ! A10 A(2,4,13) 107.5788 calculate D2E/DX2 analytically ! ! A11 A(5,4,6) 120.5072 calculate D2E/DX2 analytically ! ! A12 A(5,4,13) 88.6151 calculate D2E/DX2 analytically ! ! A13 A(6,4,13) 100.0379 calculate D2E/DX2 analytically ! ! A14 A(1,6,4) 109.0198 calculate D2E/DX2 analytically ! ! A15 A(1,6,8) 116.2225 calculate D2E/DX2 analytically ! ! A16 A(4,6,8) 134.7555 calculate D2E/DX2 analytically ! ! A17 A(1,7,2) 109.0172 calculate D2E/DX2 analytically ! ! A18 A(1,7,9) 116.2133 calculate D2E/DX2 analytically ! ! A19 A(2,7,9) 134.7673 calculate D2E/DX2 analytically ! ! A20 A(2,10,11) 96.7404 calculate D2E/DX2 analytically ! ! A21 A(2,10,14) 98.0446 calculate D2E/DX2 analytically ! ! A22 A(2,10,18) 94.8393 calculate D2E/DX2 analytically ! ! A23 A(11,10,14) 119.9729 calculate D2E/DX2 analytically ! ! A24 A(11,10,18) 119.9226 calculate D2E/DX2 analytically ! ! A25 A(14,10,18) 116.2563 calculate D2E/DX2 analytically ! ! A26 A(10,11,12) 118.2175 calculate D2E/DX2 analytically ! ! A27 A(10,11,15) 120.732 calculate D2E/DX2 analytically ! ! A28 A(12,11,15) 120.3279 calculate D2E/DX2 analytically ! ! A29 A(11,12,13) 118.2158 calculate D2E/DX2 analytically ! ! A30 A(11,12,16) 120.3289 calculate D2E/DX2 analytically ! ! A31 A(13,12,16) 120.7312 calculate D2E/DX2 analytically ! ! A32 A(4,13,12) 96.75 calculate D2E/DX2 analytically ! ! A33 A(4,13,17) 98.0331 calculate D2E/DX2 analytically ! ! A34 A(4,13,21) 94.8394 calculate D2E/DX2 analytically ! ! A35 A(12,13,17) 119.9724 calculate D2E/DX2 analytically ! ! A36 A(12,13,21) 119.9219 calculate D2E/DX2 analytically ! ! A37 A(17,13,21) 116.258 calculate D2E/DX2 analytically ! ! A38 A(10,18,19) 110.0833 calculate D2E/DX2 analytically ! ! A39 A(10,18,20) 107.4536 calculate D2E/DX2 analytically ! ! A40 A(10,18,21) 113.5606 calculate D2E/DX2 analytically ! ! A41 A(19,18,20) 106.4394 calculate D2E/DX2 analytically ! ! A42 A(19,18,21) 109.9445 calculate D2E/DX2 analytically ! ! A43 A(20,18,21) 109.0787 calculate D2E/DX2 analytically ! ! A44 A(13,21,18) 113.5594 calculate D2E/DX2 analytically ! ! A45 A(13,21,22) 110.0819 calculate D2E/DX2 analytically ! ! A46 A(13,21,23) 107.458 calculate D2E/DX2 analytically ! ! A47 A(18,21,22) 109.9451 calculate D2E/DX2 analytically ! ! A48 A(18,21,23) 109.0782 calculate D2E/DX2 analytically ! ! A49 A(22,21,23) 106.4376 calculate D2E/DX2 analytically ! ! D1 D(7,1,6,4) -0.5347 calculate D2E/DX2 analytically ! ! D2 D(7,1,6,8) 179.004 calculate D2E/DX2 analytically ! ! D3 D(6,1,7,2) 0.5336 calculate D2E/DX2 analytically ! ! D4 D(6,1,7,9) -179.008 calculate D2E/DX2 analytically ! ! D5 D(3,2,4,5) 0.0072 calculate D2E/DX2 analytically ! ! D6 D(3,2,4,6) 151.7289 calculate D2E/DX2 analytically ! ! D7 D(3,2,4,13) -101.5311 calculate D2E/DX2 analytically ! ! D8 D(7,2,4,5) -151.7235 calculate D2E/DX2 analytically ! ! D9 D(7,2,4,6) -0.0018 calculate D2E/DX2 analytically ! ! D10 D(7,2,4,13) 106.7382 calculate D2E/DX2 analytically ! ! D11 D(10,2,4,5) 101.5335 calculate D2E/DX2 analytically ! ! D12 D(10,2,4,6) -106.7448 calculate D2E/DX2 analytically ! ! D13 D(10,2,4,13) -0.0048 calculate D2E/DX2 analytically ! ! D14 D(3,2,7,1) -153.9748 calculate D2E/DX2 analytically ! ! D15 D(3,2,7,9) 25.4459 calculate D2E/DX2 analytically ! ! D16 D(4,2,7,1) -0.3269 calculate D2E/DX2 analytically ! ! D17 D(4,2,7,9) 179.0938 calculate D2E/DX2 analytically ! ! D18 D(10,2,7,1) 111.6848 calculate D2E/DX2 analytically ! ! D19 D(10,2,7,9) -68.8945 calculate D2E/DX2 analytically ! ! D20 D(3,2,10,11) -174.7871 calculate D2E/DX2 analytically ! ! D21 D(3,2,10,14) -53.1343 calculate D2E/DX2 analytically ! ! D22 D(3,2,10,18) 64.2753 calculate D2E/DX2 analytically ! ! D23 D(4,2,10,11) 57.5326 calculate D2E/DX2 analytically ! ! D24 D(4,2,10,14) 179.1854 calculate D2E/DX2 analytically ! ! D25 D(4,2,10,18) -63.405 calculate D2E/DX2 analytically ! ! D26 D(7,2,10,11) -54.0308 calculate D2E/DX2 analytically ! ! D27 D(7,2,10,14) 67.622 calculate D2E/DX2 analytically ! ! D28 D(7,2,10,18) -174.9684 calculate D2E/DX2 analytically ! ! D29 D(2,4,6,1) 0.33 calculate D2E/DX2 analytically ! ! D30 D(2,4,6,8) -179.0873 calculate D2E/DX2 analytically ! ! D31 D(5,4,6,1) 153.9687 calculate D2E/DX2 analytically ! ! D32 D(5,4,6,8) -25.4487 calculate D2E/DX2 analytically ! ! D33 D(13,4,6,1) -111.6837 calculate D2E/DX2 analytically ! ! D34 D(13,4,6,8) 68.899 calculate D2E/DX2 analytically ! ! D35 D(2,4,13,12) -57.5238 calculate D2E/DX2 analytically ! ! D36 D(2,4,13,17) -179.1758 calculate D2E/DX2 analytically ! ! D37 D(2,4,13,21) 63.4148 calculate D2E/DX2 analytically ! ! D38 D(5,4,13,12) 174.7948 calculate D2E/DX2 analytically ! ! D39 D(5,4,13,17) 53.1427 calculate D2E/DX2 analytically ! ! D40 D(5,4,13,21) -64.2667 calculate D2E/DX2 analytically ! ! D41 D(6,4,13,12) 54.037 calculate D2E/DX2 analytically ! ! D42 D(6,4,13,17) -67.615 calculate D2E/DX2 analytically ! ! D43 D(6,4,13,21) 174.9755 calculate D2E/DX2 analytically ! ! D44 D(2,10,11,12) -65.8869 calculate D2E/DX2 analytically ! ! D45 D(2,10,11,15) 104.4054 calculate D2E/DX2 analytically ! ! D46 D(14,10,11,12) -169.2331 calculate D2E/DX2 analytically ! ! D47 D(14,10,11,15) 1.0591 calculate D2E/DX2 analytically ! ! D48 D(18,10,11,12) 33.6705 calculate D2E/DX2 analytically ! ! D49 D(18,10,11,15) -156.0372 calculate D2E/DX2 analytically ! ! D50 D(2,10,18,19) -55.3272 calculate D2E/DX2 analytically ! ! D51 D(2,10,18,20) -170.8467 calculate D2E/DX2 analytically ! ! D52 D(2,10,18,21) 68.429 calculate D2E/DX2 analytically ! ! D53 D(11,10,18,19) -155.967 calculate D2E/DX2 analytically ! ! D54 D(11,10,18,20) 88.5135 calculate D2E/DX2 analytically ! ! D55 D(11,10,18,21) -32.2108 calculate D2E/DX2 analytically ! ! D56 D(14,10,18,19) 46.1142 calculate D2E/DX2 analytically ! ! D57 D(14,10,18,20) -69.4053 calculate D2E/DX2 analytically ! ! D58 D(14,10,18,21) 169.8704 calculate D2E/DX2 analytically ! ! D59 D(10,11,12,13) 0.007 calculate D2E/DX2 analytically ! ! D60 D(10,11,12,16) 170.3299 calculate D2E/DX2 analytically ! ! D61 D(15,11,12,13) -170.326 calculate D2E/DX2 analytically ! ! D62 D(15,11,12,16) -0.003 calculate D2E/DX2 analytically ! ! D63 D(11,12,13,4) 65.8839 calculate D2E/DX2 analytically ! ! D64 D(11,12,13,17) 169.2223 calculate D2E/DX2 analytically ! ! D65 D(11,12,13,21) -33.6793 calculate D2E/DX2 analytically ! ! D66 D(16,12,13,4) -104.3985 calculate D2E/DX2 analytically ! ! D67 D(16,12,13,17) -1.0601 calculate D2E/DX2 analytically ! ! D68 D(16,12,13,21) 156.0383 calculate D2E/DX2 analytically ! ! D69 D(4,13,21,18) -68.4423 calculate D2E/DX2 analytically ! ! D70 D(4,13,21,22) 55.3127 calculate D2E/DX2 analytically ! ! D71 D(4,13,21,23) 170.8318 calculate D2E/DX2 analytically ! ! D72 D(12,13,21,18) 32.2088 calculate D2E/DX2 analytically ! ! D73 D(12,13,21,22) 155.9637 calculate D2E/DX2 analytically ! ! D74 D(12,13,21,23) -88.5172 calculate D2E/DX2 analytically ! ! D75 D(17,13,21,18) -169.8709 calculate D2E/DX2 analytically ! ! D76 D(17,13,21,22) -46.116 calculate D2E/DX2 analytically ! ! D77 D(17,13,21,23) 69.4031 calculate D2E/DX2 analytically ! ! D78 D(10,18,21,13) 0.0033 calculate D2E/DX2 analytically ! ! D79 D(10,18,21,22) -123.8261 calculate D2E/DX2 analytically ! ! D80 D(10,18,21,23) 119.8129 calculate D2E/DX2 analytically ! ! D81 D(19,18,21,13) 123.835 calculate D2E/DX2 analytically ! ! D82 D(19,18,21,22) 0.0056 calculate D2E/DX2 analytically ! ! D83 D(19,18,21,23) -116.3555 calculate D2E/DX2 analytically ! ! D84 D(20,18,21,13) -119.8017 calculate D2E/DX2 analytically ! ! D85 D(20,18,21,22) 116.3689 calculate D2E/DX2 analytically ! ! D86 D(20,18,21,23) 0.0078 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 -2.077960 -0.048817 -0.404709 2 6 0 -0.259401 0.686678 0.907717 3 1 0 0.118241 1.330282 1.706253 4 6 0 -0.220365 -0.721112 0.886747 5 1 0 0.192928 -1.366256 1.666164 6 6 0 -1.373175 -1.176340 0.061106 7 6 0 -1.436270 1.101753 0.095036 8 8 0 -1.816166 -2.264221 -0.270669 9 8 0 -1.939197 2.172709 -0.204779 10 6 0 1.342827 1.403243 -0.355612 11 6 0 0.938911 0.750424 -1.518044 12 6 0 0.977530 -0.646129 -1.538868 13 6 0 1.417726 -1.309952 -0.395985 14 1 0 1.159686 2.484008 -0.238944 15 1 0 0.451758 1.305160 -2.334339 16 1 0 0.521062 -1.202385 -2.371695 17 1 0 1.294509 -2.402162 -0.311638 18 6 0 2.431649 0.824770 0.481939 19 1 0 2.339640 1.189586 1.539429 20 1 0 3.408345 1.225811 0.090303 21 6 0 2.473656 -0.697453 0.459334 22 1 0 2.402666 -1.098018 1.505451 23 1 0 3.470714 -1.032224 0.056904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.360206 0.000000 3 H 3.343857 1.092932 0.000000 4 C 2.360190 1.408487 2.234830 0.000000 5 H 3.343813 2.234811 2.697870 1.092937 0.000000 6 C 1.408904 2.329823 3.348729 1.489257 2.250545 7 C 1.409015 1.489214 2.250500 2.329821 3.348701 8 O 2.234841 3.538349 4.535483 2.503472 2.931572 9 O 2.234817 2.503528 2.931686 3.538363 4.535488 10 C 3.716541 2.162545 2.399213 2.915461 3.616625 11 C 3.313580 2.706350 3.377251 3.048337 3.895639 12 C 3.313475 3.048303 3.895560 2.706322 3.377337 13 C 3.716229 2.915292 3.616477 2.162286 2.399117 14 H 4.114005 2.561061 2.489876 3.666676 4.403247 15 H 3.457774 3.376269 4.054411 3.864314 4.817414 16 H 3.457552 3.864223 4.817294 3.376208 4.054482 17 H 4.113446 3.666387 4.403025 2.560644 2.489635 18 C 4.678234 2.728023 2.665772 3.096256 3.348859 19 H 4.982821 2.721579 2.232093 3.260427 3.340174 20 H 5.654136 3.796208 3.667014 4.194326 4.420527 21 C 4.678088 3.096202 3.348805 2.727819 2.665607 22 H 4.982524 3.260219 3.339994 2.721240 2.231754 23 H 5.654021 4.194313 4.420505 3.795984 3.666767 6 7 8 9 10 6 C 0.000000 7 C 2.279219 0.000000 8 O 1.220574 3.407028 0.000000 9 O 3.406934 1.220562 4.439124 0.000000 10 C 3.768895 2.831495 4.841151 3.374390 0.000000 11 C 3.398805 2.892568 4.270184 3.468583 1.393043 12 C 2.892552 3.398701 3.468614 4.270004 2.394465 13 C 2.831239 3.768650 3.374076 4.840911 2.714530 14 H 4.461341 2.959926 5.603782 3.114667 1.102363 15 H 3.902099 3.083487 4.705602 3.317278 2.172322 16 H 3.083396 3.901918 3.317294 4.705279 3.395465 17 H 2.959411 4.460937 3.114001 5.603366 3.805966 18 C 4.319517 3.897078 5.305866 4.625237 1.490523 19 H 4.644140 4.043697 5.698768 4.724113 2.151852 20 H 5.351085 4.846206 6.293340 5.438740 2.120539 21 C 3.896926 4.319419 4.624958 5.305860 2.521078 22 H 4.043420 4.643888 4.723682 5.698624 3.292890 23 H 4.846034 5.351057 5.438402 6.293426 3.260303 11 12 13 14 15 11 C 0.000000 12 C 1.397242 0.000000 13 C 2.394458 1.393059 0.000000 14 H 2.165676 3.394222 3.805967 0.000000 15 H 1.100631 2.171806 3.395456 2.506298 0.000000 16 H 2.171815 1.100629 2.172327 4.306502 2.508780 17 H 3.394210 2.165691 1.102370 4.888570 4.306481 18 C 2.496743 2.891655 2.521077 2.211478 3.475941 19 H 3.391614 3.834202 3.292938 2.496083 4.310862 20 H 2.985109 3.473790 3.260235 2.597677 3.824472 21 C 2.891680 2.496765 1.490542 3.512236 3.987874 22 H 3.834167 3.391621 2.151856 4.173586 4.932068 23 H 3.473949 2.985217 2.120613 4.218087 4.505053 16 17 18 19 20 16 H 0.000000 17 H 2.506296 0.000000 18 C 3.987847 3.512256 0.000000 19 H 4.932103 4.173656 1.122426 0.000000 20 H 4.504883 4.218062 1.126121 1.800947 0.000000 21 C 3.475961 2.211520 1.522970 2.178412 2.169970 22 H 4.310868 2.496121 2.178424 2.288724 2.900727 23 H 3.824591 2.597773 2.169962 2.900629 2.259143 21 22 23 21 C 0.000000 22 H 1.122432 0.000000 23 H 1.126119 1.800929 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 2.155113 0.000054 0.218510 2 6 0 0.277359 0.704210 -1.025988 3 1 0 -0.142267 1.348859 -1.802417 4 6 0 0.277383 -0.704277 -1.025893 5 1 0 -0.142140 -1.349011 -1.802315 6 6 0 1.467220 -1.139550 -0.243136 7 6 0 1.467110 1.139669 -0.243284 8 8 0 1.949776 -2.219526 0.057847 9 8 0 1.949712 2.219597 0.057750 10 6 0 -1.303862 1.357270 0.296832 11 6 0 -0.846450 0.698745 1.435993 12 6 0 -0.846321 -0.698497 1.436106 13 6 0 -1.303485 -1.357260 0.296963 14 1 0 -1.153956 2.444307 0.191563 15 1 0 -0.349522 1.254617 2.245596 16 1 0 -0.349254 -1.254163 2.245762 17 1 0 -1.153215 -2.444263 0.191784 18 6 0 -2.401958 0.761303 -0.515982 19 1 0 -2.352763 1.144162 -1.569945 20 1 0 -3.376609 1.129259 -0.088417 21 6 0 -2.401734 -0.761667 -0.515954 22 1 0 -2.352323 -1.144562 -1.569901 23 1 0 -3.376337 -1.129884 -0.088508 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578329 0.8579622 0.6508685 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6127796763 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\endo\JOH_endo_OST2_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.515047828078E-01 A.U. after 2 cycles NFock= 1 Conv=0.12D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 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 electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.59D-01 Max=4.15D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.17D-02 Max=2.94D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=7.87D-03 Max=8.30D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=1.87D-03 Max=2.89D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=4.71D-04 Max=4.62D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=7.26D-05 Max=6.35D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=1.34D-05 Max=1.60D-04 NDo= 72 LinEq1: Iter= 7 NonCon= 72 RMS=2.71D-06 Max=2.57D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 49 RMS=3.70D-07 Max=2.45D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 10 RMS=5.92D-08 Max=7.51D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 1 RMS=9.89D-09 Max=1.04D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=1.29D-09 Max=6.51D-09 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 100.94 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55275 -1.45887 -1.44114 -1.36646 -1.22986 Alpha occ. eigenvalues -- -1.19320 -1.18303 -0.96999 -0.89294 -0.87035 Alpha occ. eigenvalues -- -0.83218 -0.81048 -0.68080 -0.66068 -0.64852 Alpha occ. eigenvalues -- -0.64366 -0.62922 -0.60027 -0.58563 -0.57162 Alpha occ. eigenvalues -- -0.55237 -0.54617 -0.54053 -0.52975 -0.52506 Alpha occ. eigenvalues -- -0.48002 -0.47292 -0.45832 -0.45296 -0.44566 Alpha occ. eigenvalues -- -0.42901 -0.42334 -0.36843 -0.34505 Alpha virt. eigenvalues -- -0.03570 -0.02014 0.02873 0.05602 0.06849 Alpha virt. eigenvalues -- 0.06914 0.09391 0.10660 0.11413 0.11629 Alpha virt. eigenvalues -- 0.11753 0.12817 0.13413 0.13822 0.14165 Alpha virt. eigenvalues -- 0.14322 0.14626 0.15075 0.15205 0.15540 Alpha virt. eigenvalues -- 0.15826 0.16197 0.17502 0.18343 0.19151 Alpha virt. eigenvalues -- 0.19772 0.22912 0.23248 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 6.258661 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.206943 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.826736 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.206860 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.826739 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.678897 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 3.678875 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 6.265280 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.265234 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.083385 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.150371 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.150336 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.083429 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.861284 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.847292 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.847291 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.861277 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.140046 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.909892 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.900617 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 4.140035 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.909900 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.900621 Mulliken charges: 1 1 O -0.258661 2 C -0.206943 3 H 0.173264 4 C -0.206860 5 H 0.173261 6 C 0.321103 7 C 0.321125 8 O -0.265280 9 O -0.265234 10 C -0.083385 11 C -0.150371 12 C -0.150336 13 C -0.083429 14 H 0.138716 15 H 0.152708 16 H 0.152709 17 H 0.138723 18 C -0.140046 19 H 0.090108 20 H 0.099383 21 C -0.140035 22 H 0.090100 23 H 0.099379 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.258661 2 C -0.033678 4 C -0.033599 6 C 0.321103 7 C 0.321125 8 O -0.265280 9 O -0.265234 10 C 0.055330 11 C 0.002337 12 C 0.002373 13 C 0.055294 18 C 0.049445 21 C 0.049444 APT charges: 1 1 O -0.809777 2 C -0.150814 3 H 0.116776 4 C -0.150522 5 H 0.116755 6 C 1.115004 7 C 1.115105 8 O -0.711050 9 O -0.711037 10 C -0.066349 11 C -0.189107 12 C -0.188905 13 C -0.066657 14 H 0.098154 15 H 0.147437 16 H 0.147445 17 H 0.098188 18 C -0.041958 19 H 0.036093 20 H 0.050509 21 C -0.041871 22 H 0.036078 23 H 0.050502 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 O -0.809777 2 C -0.034038 4 C -0.033767 6 C 1.115004 7 C 1.115105 8 O -0.711050 9 O -0.711037 10 C 0.031806 11 C -0.041670 12 C -0.041460 13 C 0.031531 18 C 0.044645 21 C 0.044709 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.8578 Y= 0.0005 Z= -1.9276 Tot= 6.1668 N-N= 4.686127796763D+02 E-N=-8.394292363383D+02 KE=-4.711685770665D+01 Exact polarizability: 98.600 -0.003 121.598 -0.850 -0.001 82.623 Approx polarizability: 66.332 -0.003 116.032 -0.816 -0.002 72.218 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 --- -806.3545 -1.5962 -0.8567 -0.3347 -0.0104 0.8002 Low frequencies --- 1.8603 62.4452 111.7249 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 18.5227746 23.5645723 8.9875230 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 -- -806.3545 62.4452 111.7249 Red. masses -- 6.7006 4.3329 6.8010 Frc consts -- 2.5670 0.0100 0.0500 IR Inten -- 71.6105 1.5324 3.4400 Atom AN X Y Z X Y Z X Y Z 1 8 0.02 0.00 0.03 0.00 0.07 0.00 -0.17 0.00 0.10 2 6 0.23 -0.12 -0.23 -0.02 -0.06 -0.03 0.01 0.00 -0.17 3 1 -0.28 0.12 0.26 -0.09 -0.10 -0.03 0.04 0.01 -0.17 4 6 0.23 0.12 -0.23 0.02 -0.06 0.03 0.01 0.00 -0.17 5 1 -0.28 -0.12 0.26 0.09 -0.10 0.03 0.04 -0.01 -0.17 6 6 0.02 0.00 0.01 0.02 0.02 0.08 -0.11 0.00 0.01 7 6 0.02 0.00 0.01 -0.02 0.02 -0.08 -0.11 0.00 0.01 8 8 -0.01 0.00 0.00 0.03 0.05 0.19 -0.20 -0.01 0.15 9 8 -0.01 0.00 0.00 -0.03 0.05 -0.19 -0.21 0.01 0.15 10 6 -0.24 0.07 0.25 0.09 -0.03 0.12 0.13 0.00 -0.05 11 6 -0.02 0.09 -0.06 0.06 -0.16 0.06 0.27 0.00 -0.11 12 6 -0.02 -0.09 -0.06 -0.06 -0.16 -0.06 0.27 0.00 -0.11 13 6 -0.24 -0.07 0.25 -0.09 -0.03 -0.12 0.13 0.00 -0.05 14 1 -0.06 0.02 0.03 0.18 -0.04 0.19 0.12 0.00 -0.07 15 1 0.22 -0.05 -0.10 0.11 -0.27 0.09 0.38 0.00 -0.17 16 1 0.22 0.05 -0.10 -0.11 -0.27 -0.09 0.38 0.00 -0.17 17 1 -0.06 -0.02 0.03 -0.18 -0.04 -0.19 0.12 0.00 -0.07 18 6 0.01 0.00 0.00 0.01 0.11 0.11 0.04 0.00 0.07 19 1 0.08 0.01 0.01 -0.07 0.27 0.17 -0.07 0.00 0.06 20 1 -0.04 -0.02 -0.08 0.06 0.07 0.25 0.09 0.00 0.17 21 6 0.01 0.00 0.00 -0.01 0.11 -0.11 0.04 0.00 0.07 22 1 0.08 -0.01 0.01 0.07 0.27 -0.17 -0.06 0.00 0.06 23 1 -0.04 0.02 -0.08 -0.06 0.07 -0.25 0.09 0.00 0.17 4 5 6 A A A Frequencies -- 113.5829 166.3718 188.0327 Red. masses -- 7.1821 15.5200 2.2255 Frc consts -- 0.0546 0.2531 0.0464 IR Inten -- 0.2327 0.9923 0.4169 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.01 0.00 -0.44 0.00 0.64 0.00 0.03 0.00 2 6 0.02 0.18 0.05 0.00 0.00 -0.02 0.01 0.02 0.00 3 1 0.02 0.26 0.12 0.04 0.00 -0.04 0.06 0.02 -0.04 4 6 -0.02 0.18 -0.05 0.00 0.00 -0.02 -0.01 0.02 0.00 5 1 -0.02 0.26 -0.12 0.04 0.00 -0.04 -0.06 0.02 0.04 6 6 -0.11 0.08 0.02 -0.07 0.00 0.08 -0.01 0.03 0.00 7 6 0.11 0.08 -0.02 -0.07 0.00 0.08 0.01 0.03 0.00 8 8 -0.32 0.02 0.15 0.21 0.01 -0.36 0.01 0.04 -0.01 9 8 0.32 0.02 -0.15 0.21 -0.01 -0.36 -0.01 0.04 0.01 10 6 -0.11 -0.07 0.06 0.02 0.00 -0.01 0.09 -0.05 -0.02 11 6 -0.07 -0.08 0.04 0.05 0.00 -0.01 0.02 -0.08 0.00 12 6 0.07 -0.08 -0.04 0.05 0.00 -0.01 -0.02 -0.08 0.00 13 6 0.11 -0.07 -0.06 0.02 0.00 -0.01 -0.09 -0.05 0.03 14 1 -0.23 -0.05 0.13 0.01 0.00 -0.01 0.11 -0.05 0.03 15 1 -0.15 -0.07 0.08 0.07 0.00 -0.03 0.00 -0.09 0.02 16 1 0.15 -0.07 -0.08 0.07 0.00 -0.03 0.00 -0.09 -0.02 17 1 0.24 -0.05 -0.13 0.01 0.00 -0.01 -0.11 -0.05 -0.03 18 6 -0.02 -0.14 -0.02 0.01 0.00 0.02 0.13 0.01 -0.12 19 1 0.06 -0.16 -0.02 -0.01 0.00 0.02 0.38 -0.17 -0.18 20 1 -0.07 -0.16 -0.11 0.01 0.00 0.04 0.11 0.24 -0.37 21 6 0.02 -0.14 0.02 0.01 0.00 0.02 -0.13 0.01 0.12 22 1 -0.06 -0.16 0.02 -0.01 0.00 0.02 -0.38 -0.17 0.18 23 1 0.07 -0.16 0.12 0.01 0.00 0.04 -0.11 0.24 0.37 7 8 9 A A A Frequencies -- 221.7835 241.4495 340.3313 Red. masses -- 4.0733 3.2211 3.0430 Frc consts -- 0.1180 0.1106 0.2077 IR Inten -- 4.6994 0.6178 0.4201 Atom AN X Y Z X Y Z X Y Z 1 8 0.07 0.00 0.02 0.00 0.03 0.00 -0.03 0.00 0.03 2 6 0.02 0.00 0.07 0.00 0.07 0.01 0.09 0.00 -0.14 3 1 0.04 -0.01 0.05 0.08 0.06 -0.05 0.07 0.00 -0.13 4 6 0.02 0.00 0.07 0.00 0.07 -0.01 0.09 0.00 -0.14 5 1 0.04 0.01 0.05 -0.08 0.06 0.05 0.07 0.00 -0.13 6 6 0.05 0.00 0.05 -0.03 0.05 -0.02 0.04 0.00 -0.06 7 6 0.05 0.00 0.05 0.03 0.05 0.02 0.04 0.00 -0.06 8 8 0.10 0.02 0.05 -0.05 0.03 -0.04 0.03 0.02 0.04 9 8 0.10 -0.02 0.05 0.05 0.03 0.04 0.03 -0.02 0.04 10 6 -0.10 0.00 -0.09 0.16 -0.08 -0.15 0.08 -0.03 -0.07 11 6 0.09 0.00 -0.17 0.12 -0.02 -0.08 -0.15 0.00 0.05 12 6 0.09 0.00 -0.17 -0.12 -0.02 0.08 -0.15 0.00 0.05 13 6 -0.10 0.00 -0.09 -0.16 -0.08 0.15 0.08 0.03 -0.07 14 1 -0.14 0.00 -0.11 0.16 -0.08 -0.20 0.21 -0.06 -0.15 15 1 0.24 0.00 -0.26 0.23 0.00 -0.17 -0.31 0.00 0.14 16 1 0.24 0.00 -0.26 -0.24 0.00 0.17 -0.31 0.00 0.14 17 1 -0.14 0.00 -0.11 -0.16 -0.08 0.20 0.21 0.06 -0.15 18 6 -0.22 0.00 0.07 -0.02 -0.07 0.06 -0.07 0.00 0.11 19 1 -0.36 0.00 0.06 -0.28 0.01 0.08 -0.28 0.01 0.11 20 1 -0.15 0.01 0.21 0.09 -0.13 0.35 0.03 0.00 0.33 21 6 -0.22 0.00 0.07 0.02 -0.07 -0.06 -0.07 0.00 0.11 22 1 -0.36 0.00 0.06 0.28 0.01 -0.08 -0.28 -0.01 0.11 23 1 -0.15 -0.01 0.22 -0.09 -0.13 -0.35 0.03 0.00 0.34 10 11 12 A A A Frequencies -- 392.2931 447.5159 492.3668 Red. masses -- 10.8445 7.7067 2.1132 Frc consts -- 0.9833 0.9094 0.3018 IR Inten -- 18.4996 0.2220 0.3121 Atom AN X Y Z X Y Z X Y Z 1 8 -0.25 0.00 -0.15 0.00 0.07 0.00 0.00 -0.01 0.00 2 6 -0.17 0.02 -0.10 0.20 -0.02 -0.32 0.00 0.01 0.02 3 1 -0.20 -0.01 -0.11 0.09 -0.18 -0.37 -0.03 0.05 0.07 4 6 -0.17 -0.02 -0.10 -0.20 -0.02 0.32 0.00 0.01 -0.02 5 1 -0.20 0.01 -0.11 -0.08 -0.18 0.37 0.03 0.05 -0.07 6 6 -0.14 -0.01 -0.11 -0.13 0.08 0.29 0.00 -0.01 -0.02 7 6 -0.14 0.01 -0.11 0.13 0.08 -0.29 0.00 -0.01 0.02 8 8 0.32 0.28 0.22 -0.03 -0.01 -0.16 0.01 0.00 0.02 9 8 0.32 -0.28 0.22 0.03 -0.01 0.16 -0.01 0.00 -0.02 10 6 -0.03 0.01 0.06 -0.06 0.00 0.07 -0.09 0.03 0.06 11 6 0.04 0.00 0.03 0.03 -0.02 0.00 0.17 -0.01 -0.08 12 6 0.04 0.00 0.03 -0.03 -0.02 0.00 -0.17 -0.01 0.08 13 6 -0.03 -0.01 0.06 0.06 0.00 -0.07 0.09 0.03 -0.06 14 1 -0.10 0.02 0.12 -0.02 -0.02 0.02 -0.13 0.03 0.06 15 1 0.07 0.00 0.01 0.10 -0.06 -0.02 0.53 -0.06 -0.26 16 1 0.07 0.00 0.01 -0.10 -0.06 0.02 -0.53 -0.06 0.26 17 1 -0.10 -0.02 0.12 0.02 -0.02 -0.02 0.13 0.03 -0.06 18 6 0.05 0.00 -0.05 0.00 -0.04 0.03 -0.01 -0.01 -0.01 19 1 0.17 -0.01 -0.05 0.03 -0.01 0.04 0.14 -0.04 -0.02 20 1 -0.01 0.00 -0.18 -0.02 -0.08 0.01 -0.09 -0.01 -0.19 21 6 0.05 0.00 -0.05 0.00 -0.04 -0.03 0.01 -0.01 0.01 22 1 0.17 0.01 -0.05 -0.03 -0.01 -0.04 -0.14 -0.04 0.02 23 1 -0.01 0.00 -0.18 0.02 -0.08 -0.01 0.09 -0.01 0.19 13 14 15 A A A Frequencies -- 549.6663 583.1975 600.5798 Red. masses -- 6.4144 5.5391 5.4332 Frc consts -- 1.1418 1.1100 1.1546 IR Inten -- 11.8685 0.8291 0.7987 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.20 0.00 0.00 0.06 0.00 0.01 0.00 -0.06 2 6 -0.19 -0.13 -0.01 -0.06 -0.05 0.02 -0.04 -0.01 0.05 3 1 -0.32 -0.33 -0.11 -0.12 -0.09 0.01 -0.06 0.00 0.06 4 6 0.19 -0.13 0.01 0.06 -0.05 -0.02 -0.04 0.01 0.05 5 1 0.32 -0.33 0.11 0.12 -0.09 -0.01 -0.06 0.00 0.06 6 6 0.23 0.13 0.04 0.09 0.04 0.00 -0.07 0.00 0.08 7 6 -0.23 0.13 -0.04 -0.09 0.04 0.00 -0.07 0.00 0.08 8 8 -0.19 -0.09 -0.09 -0.05 -0.03 -0.02 0.02 0.01 -0.02 9 8 0.19 -0.09 0.09 0.05 -0.03 0.02 0.02 -0.01 -0.02 10 6 -0.04 -0.02 -0.04 0.09 0.06 0.12 0.05 0.31 -0.02 11 6 -0.01 -0.06 -0.06 0.10 0.18 0.17 -0.11 0.02 -0.19 12 6 0.01 -0.06 0.06 -0.10 0.18 -0.17 -0.11 -0.02 -0.19 13 6 0.04 -0.02 0.04 -0.09 0.06 -0.12 0.05 -0.31 -0.02 14 1 0.03 -0.02 0.02 -0.06 0.06 -0.06 0.07 0.30 0.00 15 1 0.05 -0.02 -0.12 0.09 0.04 0.26 -0.15 -0.19 -0.01 16 1 -0.05 -0.02 0.12 -0.09 0.04 -0.26 -0.15 0.19 -0.01 17 1 -0.03 -0.02 -0.02 0.06 0.06 0.06 0.07 -0.30 0.00 18 6 -0.06 0.09 -0.06 0.18 -0.20 0.12 0.15 0.03 0.11 19 1 -0.05 0.05 -0.07 0.28 -0.17 0.12 -0.11 -0.03 0.08 20 1 -0.08 0.10 -0.12 0.19 -0.14 0.08 0.16 -0.13 0.28 21 6 0.06 0.09 0.06 -0.18 -0.20 -0.12 0.15 -0.03 0.11 22 1 0.05 0.05 0.07 -0.28 -0.17 -0.12 -0.11 0.03 0.08 23 1 0.08 0.10 0.12 -0.19 -0.14 -0.08 0.16 0.13 0.28 16 17 18 A A A Frequencies -- 677.8649 698.3437 732.3481 Red. masses -- 7.2722 12.1319 5.9023 Frc consts -- 1.9688 3.4859 1.8651 IR Inten -- 6.6277 1.3975 5.9421 Atom AN X Y Z X Y Z X Y Z 1 8 0.13 0.00 -0.18 0.33 0.00 0.26 0.00 -0.02 0.00 2 6 0.05 -0.03 -0.11 -0.11 -0.03 -0.04 -0.22 0.17 0.11 3 1 0.31 0.09 -0.15 0.01 0.25 0.13 -0.41 0.19 0.20 4 6 0.05 0.03 -0.11 -0.11 0.03 -0.04 0.22 0.17 -0.11 5 1 0.31 -0.09 -0.15 0.01 -0.25 0.13 0.41 0.19 -0.20 6 6 -0.26 0.04 0.36 0.06 0.39 -0.06 -0.09 -0.05 0.31 7 6 -0.26 -0.04 0.36 0.06 -0.39 -0.06 0.09 -0.05 -0.31 8 8 0.05 0.06 -0.09 -0.13 0.37 -0.06 0.09 -0.10 -0.03 9 8 0.05 -0.06 -0.09 -0.13 -0.37 -0.06 -0.09 -0.10 0.03 10 6 0.03 -0.11 -0.02 0.00 0.02 0.00 0.03 0.01 -0.02 11 6 0.01 0.01 0.05 0.00 0.00 -0.01 0.01 0.00 -0.01 12 6 0.01 -0.01 0.05 0.00 0.00 -0.01 -0.01 0.00 0.01 13 6 0.03 0.11 -0.02 0.00 -0.02 0.00 -0.03 0.01 0.02 14 1 0.21 -0.15 -0.18 0.00 0.02 0.02 -0.15 0.05 0.12 15 1 0.02 0.06 0.00 -0.01 -0.01 0.00 0.02 0.01 -0.01 16 1 0.02 -0.06 0.00 -0.01 0.01 0.00 -0.02 0.01 0.01 17 1 0.21 0.15 -0.18 0.00 -0.02 0.02 0.15 0.05 -0.12 18 6 -0.02 -0.01 -0.02 0.01 0.00 0.00 0.01 0.00 -0.02 19 1 -0.03 0.04 0.00 0.01 0.00 0.00 -0.02 -0.03 -0.03 20 1 0.02 0.01 0.04 0.00 0.00 0.00 0.02 0.02 -0.01 21 6 -0.02 0.01 -0.02 0.01 0.00 0.00 -0.01 0.00 0.02 22 1 -0.03 -0.04 0.00 0.01 0.00 0.00 0.02 -0.03 0.03 23 1 0.02 -0.01 0.04 0.00 0.00 0.00 -0.02 0.02 0.01 19 20 21 A A A Frequencies -- 773.3516 800.3281 801.8151 Red. masses -- 6.3591 1.2580 1.1392 Frc consts -- 2.2408 0.4747 0.4315 IR Inten -- 2.2895 0.8533 62.6424 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 -0.02 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 2 6 -0.01 0.27 -0.24 -0.01 -0.02 0.02 0.01 0.01 -0.03 3 1 0.19 0.26 -0.34 -0.23 0.03 0.19 0.08 0.01 -0.06 4 6 0.01 0.27 0.24 -0.01 0.02 0.02 0.01 -0.01 -0.03 5 1 -0.19 0.26 0.34 -0.23 -0.03 0.19 0.08 -0.01 -0.06 6 6 0.25 -0.05 -0.07 0.00 0.00 0.00 0.00 0.00 0.01 7 6 -0.25 -0.05 0.07 0.00 0.00 0.00 0.00 0.00 0.01 8 8 0.05 -0.15 0.08 0.00 0.00 0.00 0.00 0.00 0.00 9 8 -0.05 -0.15 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.02 0.02 -0.01 0.00 -0.04 0.00 -0.01 0.00 0.00 11 6 0.00 -0.03 -0.02 -0.01 0.01 0.02 0.06 -0.01 -0.01 12 6 0.00 -0.03 0.02 -0.01 -0.01 0.02 0.06 0.01 -0.01 13 6 -0.02 0.02 0.01 0.00 0.04 0.00 -0.01 0.00 0.00 14 1 -0.13 0.05 0.12 0.06 -0.05 -0.03 -0.39 0.08 0.27 15 1 -0.04 -0.03 0.01 0.12 0.02 -0.06 -0.40 0.06 0.22 16 1 0.04 -0.03 -0.01 0.12 -0.02 -0.06 -0.40 -0.06 0.22 17 1 0.13 0.05 -0.12 0.06 0.05 -0.03 -0.39 -0.08 0.27 18 6 0.02 -0.01 0.00 0.05 0.00 -0.08 0.00 -0.01 -0.02 19 1 -0.03 0.00 0.01 -0.35 0.26 0.02 -0.12 0.08 0.01 20 1 0.04 -0.01 0.06 0.11 -0.24 0.34 0.03 -0.07 0.11 21 6 -0.02 -0.01 0.00 0.05 0.00 -0.08 0.00 0.01 -0.02 22 1 0.03 0.00 -0.01 -0.35 -0.26 0.02 -0.12 -0.08 0.01 23 1 -0.04 -0.01 -0.06 0.11 0.24 0.34 0.03 0.07 0.11 22 23 24 A A A Frequencies -- 879.6717 895.8478 974.0180 Red. masses -- 1.5250 1.1396 1.5968 Frc consts -- 0.6953 0.5389 0.8926 IR Inten -- 1.6599 15.7308 0.1931 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 -0.02 0.00 2 6 -0.01 0.04 0.00 0.00 0.02 -0.02 -0.05 0.00 0.01 3 1 0.01 0.06 0.00 0.35 -0.09 -0.31 0.30 -0.15 -0.31 4 6 0.01 0.04 0.00 0.00 -0.02 -0.02 0.05 0.00 -0.01 5 1 -0.02 0.06 0.01 0.35 0.09 -0.31 -0.30 -0.15 0.31 6 6 0.01 0.00 0.01 0.01 0.00 -0.01 -0.02 0.00 0.00 7 6 -0.01 0.00 -0.01 0.01 0.00 -0.01 0.02 0.00 0.00 8 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 9 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 10 6 -0.02 -0.08 0.02 -0.02 0.02 0.01 0.01 -0.08 -0.01 11 6 -0.01 0.04 0.08 -0.05 -0.01 0.04 0.10 0.04 0.03 12 6 0.01 0.04 -0.08 -0.05 0.01 0.04 -0.10 0.04 -0.03 13 6 0.02 -0.08 -0.02 -0.02 -0.02 0.01 -0.01 -0.08 0.01 14 1 0.45 -0.18 -0.37 -0.21 0.06 0.19 -0.32 -0.01 0.14 15 1 0.17 0.01 -0.01 0.35 -0.05 -0.18 -0.22 0.05 0.21 16 1 -0.18 0.01 0.01 0.35 0.05 -0.18 0.22 0.05 -0.21 17 1 -0.45 -0.18 0.37 -0.21 -0.06 0.19 0.32 -0.01 -0.14 18 6 -0.07 0.02 0.01 0.02 0.00 -0.01 -0.07 0.03 0.01 19 1 0.12 0.02 0.01 -0.06 0.09 0.03 0.09 0.07 0.02 20 1 -0.15 0.02 -0.20 0.01 -0.11 0.09 -0.12 0.03 -0.14 21 6 0.07 0.02 -0.01 0.02 0.00 -0.01 0.07 0.03 -0.01 22 1 -0.12 0.02 -0.01 -0.06 -0.09 0.03 -0.09 0.07 -0.02 23 1 0.15 0.02 0.19 0.01 0.11 0.09 0.12 0.03 0.14 25 26 27 A A A Frequencies -- 980.7708 982.9078 995.1659 Red. masses -- 1.3121 1.4261 1.8988 Frc consts -- 0.7436 0.8118 1.1080 IR Inten -- 1.7866 6.1672 0.0650 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 2 6 -0.01 0.00 0.03 -0.03 0.00 0.02 -0.06 0.01 0.04 3 1 0.24 -0.18 -0.27 0.22 -0.11 -0.21 0.33 -0.15 -0.31 4 6 -0.01 0.00 0.03 0.03 0.00 -0.02 0.06 0.01 -0.04 5 1 0.24 0.18 -0.27 -0.22 -0.11 0.22 -0.34 -0.15 0.31 6 6 0.01 0.00 -0.02 -0.01 0.00 0.00 -0.02 0.00 0.01 7 6 0.01 0.00 -0.02 0.01 0.00 0.00 0.02 0.00 -0.01 8 8 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 9 8 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 10 6 -0.06 0.04 0.05 0.02 -0.02 -0.01 0.00 0.12 0.00 11 6 0.05 0.00 0.00 -0.11 0.02 0.07 -0.04 -0.06 -0.08 12 6 0.05 0.00 0.00 0.11 0.02 -0.07 0.04 -0.06 0.08 13 6 -0.06 -0.04 0.05 -0.02 -0.02 0.01 0.00 0.12 0.00 14 1 0.38 -0.05 -0.23 -0.20 0.03 0.14 0.26 0.06 -0.14 15 1 -0.19 0.01 0.14 0.49 -0.03 -0.26 -0.10 -0.08 -0.02 16 1 -0.19 -0.01 0.15 -0.49 -0.03 0.26 0.10 -0.08 0.02 17 1 0.38 0.05 -0.23 0.19 0.03 -0.14 -0.26 0.06 0.14 18 6 -0.01 0.03 -0.03 0.02 0.00 -0.01 0.00 -0.04 0.08 19 1 -0.05 0.18 0.03 -0.02 0.03 0.00 0.24 -0.06 0.08 20 1 -0.07 -0.16 0.01 0.04 0.02 0.06 -0.11 -0.13 -0.14 21 6 -0.01 -0.03 -0.03 -0.02 0.01 0.01 0.00 -0.04 -0.08 22 1 -0.05 -0.18 0.03 0.02 0.03 0.00 -0.24 -0.06 -0.08 23 1 -0.07 0.16 0.01 -0.04 0.01 -0.06 0.11 -0.13 0.14 28 29 30 A A A Frequencies -- 1058.7267 1060.3988 1071.3935 Red. masses -- 2.1781 1.6521 1.9837 Frc consts -- 1.4384 1.0946 1.3416 IR Inten -- 1.7677 2.3241 7.1403 Atom AN X Y Z X Y Z X Y Z 1 8 0.03 0.00 0.01 0.00 0.06 0.00 0.00 0.16 0.00 2 6 -0.03 0.01 -0.05 0.04 -0.02 0.00 0.06 -0.03 0.09 3 1 -0.05 0.20 0.11 -0.06 0.19 0.22 0.56 0.30 0.08 4 6 -0.03 -0.01 -0.05 -0.04 -0.02 0.00 -0.06 -0.03 -0.09 5 1 -0.05 -0.20 0.11 0.06 0.19 -0.22 -0.56 0.30 -0.08 6 6 0.01 -0.01 0.02 0.01 -0.01 0.01 0.03 -0.03 0.05 7 6 0.01 0.01 0.02 -0.01 -0.01 -0.01 -0.03 -0.03 -0.05 8 8 0.01 -0.03 0.01 0.00 -0.02 0.00 0.01 -0.06 0.00 9 8 0.01 0.03 0.01 0.00 -0.02 0.00 -0.01 -0.06 0.00 10 6 0.07 0.07 0.02 0.04 -0.04 -0.04 -0.04 -0.01 0.02 11 6 0.01 -0.02 0.02 -0.05 0.00 -0.04 0.02 0.00 0.00 12 6 0.01 0.02 0.02 0.05 0.00 0.04 -0.02 0.00 0.00 13 6 0.07 -0.07 0.02 -0.04 -0.04 0.04 0.04 -0.01 -0.02 14 1 0.25 0.09 0.45 -0.22 0.01 0.08 0.04 -0.03 -0.04 15 1 0.09 -0.16 0.08 -0.03 0.20 -0.18 -0.03 0.02 0.02 16 1 0.09 0.16 0.08 0.03 0.20 0.17 0.03 0.02 -0.02 17 1 0.25 -0.09 0.45 0.21 0.01 -0.08 -0.04 -0.03 0.04 18 6 -0.10 0.14 -0.07 -0.01 0.01 0.12 0.03 0.00 -0.04 19 1 -0.08 0.18 -0.04 0.40 0.13 0.16 -0.11 0.04 -0.02 20 1 -0.08 0.17 -0.08 -0.11 0.07 -0.20 0.09 0.00 0.15 21 6 -0.10 -0.14 -0.07 0.01 0.01 -0.12 -0.03 0.00 0.04 22 1 -0.08 -0.18 -0.04 -0.40 0.13 -0.16 0.11 0.04 0.02 23 1 -0.08 -0.17 -0.08 0.11 0.08 0.20 -0.09 0.00 -0.15 31 32 33 A A A Frequencies -- 1094.0562 1099.5410 1099.6953 Red. masses -- 1.6036 2.3161 1.7835 Frc consts -- 1.1309 1.6498 1.2708 IR Inten -- 5.1807 7.8348 13.9032 Atom AN X Y Z X Y Z X Y Z 1 8 0.03 0.00 0.02 0.16 -0.01 0.10 -0.01 -0.06 -0.01 2 6 -0.11 0.03 -0.07 -0.13 -0.01 -0.09 -0.03 0.02 0.01 3 1 0.27 0.55 0.16 -0.42 -0.43 -0.30 0.05 -0.09 -0.12 4 6 -0.11 -0.03 -0.07 -0.12 0.01 -0.10 0.05 0.02 0.00 5 1 0.27 -0.55 0.16 -0.43 0.41 -0.27 0.02 -0.15 0.16 6 6 0.03 -0.02 0.01 0.00 -0.04 0.03 0.00 0.02 0.00 7 6 0.03 0.02 0.01 0.00 0.04 0.03 0.00 0.01 0.00 8 8 0.02 -0.06 0.02 0.04 -0.06 0.02 0.00 0.02 0.00 9 8 0.02 0.06 0.02 0.04 0.07 0.02 0.00 0.01 0.00 10 6 -0.03 0.00 0.00 -0.01 -0.01 0.00 -0.10 -0.08 0.03 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.05 12 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.05 13 6 -0.03 0.00 0.00 0.01 -0.01 0.00 0.10 -0.08 -0.03 14 1 0.03 -0.03 -0.16 -0.03 -0.01 -0.07 0.05 -0.11 -0.15 15 1 -0.02 0.03 -0.01 -0.01 0.05 -0.03 -0.14 0.34 -0.19 16 1 -0.02 -0.03 -0.01 0.02 0.02 0.01 0.14 0.34 0.19 17 1 0.03 0.03 -0.16 -0.04 -0.01 -0.04 -0.04 -0.11 0.16 18 6 0.03 -0.03 0.02 0.02 -0.02 0.01 0.10 0.01 0.01 19 1 0.06 0.05 0.05 0.00 -0.01 0.00 0.08 0.25 0.10 20 1 -0.05 -0.19 -0.01 0.02 -0.01 -0.01 0.23 0.18 0.23 21 6 0.03 0.03 0.02 0.00 0.02 0.00 -0.11 0.01 -0.02 22 1 0.06 -0.05 0.05 -0.01 0.06 -0.02 -0.08 0.25 -0.10 23 1 -0.05 0.19 -0.01 -0.03 0.05 -0.06 -0.23 0.18 -0.22 34 35 36 A A A Frequencies -- 1165.4664 1170.7402 1182.0141 Red. masses -- 1.2128 1.1503 1.2223 Frc consts -- 0.9706 0.9289 1.0062 IR Inten -- 1.6757 1.5611 0.7490 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 6 -0.02 0.00 0.00 0.00 0.00 0.00 0.02 0.01 0.00 3 1 0.12 0.06 -0.03 0.03 0.00 -0.01 -0.06 0.00 0.04 4 6 -0.02 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 5 1 0.12 -0.06 -0.03 -0.03 0.00 0.01 -0.06 0.00 0.04 6 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.01 0.04 0.02 -0.02 0.00 0.00 0.05 0.04 -0.01 11 6 0.02 0.03 0.04 0.00 -0.01 0.00 0.01 0.02 0.04 12 6 0.02 -0.03 0.04 0.00 -0.01 0.00 0.01 -0.02 0.04 13 6 -0.01 -0.04 0.02 0.02 0.00 0.00 0.05 -0.04 -0.01 14 1 -0.05 0.03 -0.19 -0.09 0.00 -0.12 -0.28 0.05 -0.34 15 1 0.03 0.01 0.05 0.01 -0.05 0.02 0.13 -0.38 0.25 16 1 0.03 -0.01 0.05 -0.01 -0.05 -0.02 0.13 0.38 0.25 17 1 -0.05 -0.03 -0.19 0.09 0.00 0.12 -0.28 -0.05 -0.34 18 6 0.00 0.00 -0.05 -0.04 0.00 0.07 -0.04 -0.02 -0.02 19 1 -0.26 -0.35 -0.19 -0.05 -0.41 -0.09 0.00 0.11 0.03 20 1 0.22 0.36 0.16 0.16 0.51 0.07 -0.12 -0.14 -0.11 21 6 0.00 0.00 -0.05 0.04 0.00 -0.07 -0.04 0.02 -0.02 22 1 -0.26 0.35 -0.19 0.05 -0.41 0.09 0.00 -0.11 0.03 23 1 0.22 -0.36 0.16 -0.16 0.51 -0.07 -0.12 0.14 -0.11 37 38 39 A A A Frequencies -- 1201.5377 1204.1092 1208.9379 Red. masses -- 1.4137 1.1492 3.0701 Frc consts -- 1.2025 0.9817 2.6437 IR Inten -- 1.1200 33.0208 234.1052 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.06 0.00 0.00 0.25 0.00 2 6 0.02 0.01 0.00 -0.01 0.01 -0.01 -0.01 0.05 -0.02 3 1 -0.07 0.01 0.04 -0.04 -0.08 -0.06 -0.33 -0.33 -0.16 4 6 0.02 -0.01 0.00 0.01 0.01 0.00 0.01 0.05 0.02 5 1 -0.07 -0.01 0.04 0.04 -0.08 0.06 0.33 -0.33 0.16 6 6 0.00 0.00 0.00 -0.03 -0.03 -0.02 -0.12 -0.14 -0.10 7 6 0.00 0.00 0.00 0.03 -0.03 0.02 0.12 -0.14 0.10 8 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.04 0.01 9 8 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.04 -0.01 10 6 0.03 0.08 -0.02 0.01 -0.01 0.02 -0.02 0.00 0.00 11 6 0.02 0.05 0.07 0.01 0.02 0.00 0.00 -0.01 0.00 12 6 0.02 -0.05 0.07 -0.01 0.02 0.00 0.00 -0.01 0.00 13 6 0.03 -0.08 -0.02 -0.01 -0.01 -0.02 0.02 0.00 0.00 14 1 -0.14 0.09 -0.15 0.33 -0.01 0.46 -0.18 0.00 -0.31 15 1 -0.04 0.56 -0.24 -0.06 0.30 -0.15 0.02 -0.14 0.08 16 1 -0.04 -0.56 -0.24 0.06 0.30 0.15 -0.02 -0.14 -0.08 17 1 -0.14 -0.09 -0.15 -0.33 -0.01 -0.46 0.18 0.00 0.31 18 6 -0.02 0.04 0.00 -0.02 -0.01 0.01 0.02 0.01 0.00 19 1 -0.02 0.08 0.01 -0.06 -0.21 -0.06 0.02 0.13 0.04 20 1 -0.13 -0.12 -0.13 -0.01 0.01 0.00 0.03 0.04 0.01 21 6 -0.02 -0.04 0.00 0.02 -0.01 -0.01 -0.02 0.01 0.00 22 1 -0.02 -0.08 0.01 0.06 -0.21 0.06 -0.02 0.13 -0.04 23 1 -0.13 0.12 -0.13 0.01 0.01 0.00 -0.03 0.04 -0.01 40 41 42 A A A Frequencies -- 1240.4242 1306.5310 1335.6780 Red. masses -- 1.1164 2.8465 1.3215 Frc consts -- 1.0121 2.8629 1.3891 IR Inten -- 2.6925 10.9566 0.0578 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 2 6 -0.02 -0.01 0.00 0.19 0.08 0.16 0.01 0.01 0.01 3 1 0.03 0.00 -0.02 -0.23 -0.56 -0.17 -0.03 -0.04 -0.01 4 6 -0.02 0.01 0.00 -0.19 0.08 -0.16 -0.01 0.01 -0.01 5 1 0.03 0.00 -0.02 0.23 -0.56 0.17 0.03 -0.04 0.01 6 6 0.00 0.00 0.00 0.08 0.04 0.05 0.01 0.00 0.00 7 6 0.00 0.00 0.00 -0.08 0.04 -0.05 -0.01 0.00 0.00 8 8 0.00 0.00 0.00 0.02 -0.05 0.01 0.00 0.00 0.00 9 8 0.00 0.00 0.00 -0.02 -0.05 -0.01 0.00 0.00 0.00 10 6 0.00 -0.02 0.01 0.02 0.00 0.00 -0.05 -0.02 -0.06 11 6 -0.01 0.01 -0.02 0.00 -0.01 0.01 -0.01 0.06 -0.04 12 6 -0.01 -0.01 -0.02 0.00 -0.01 -0.01 0.01 0.06 0.04 13 6 0.00 0.02 0.01 -0.02 0.00 0.00 0.05 -0.02 0.06 14 1 -0.17 -0.01 -0.20 -0.05 0.01 -0.02 0.21 -0.02 0.30 15 1 -0.02 0.04 -0.03 -0.01 0.08 -0.05 0.07 -0.39 0.22 16 1 -0.02 -0.04 -0.03 0.01 0.08 0.05 -0.07 -0.39 -0.22 17 1 -0.17 0.01 -0.20 0.05 0.01 0.02 -0.21 -0.02 -0.30 18 6 0.00 0.05 0.00 -0.01 0.00 0.00 -0.01 -0.04 0.00 19 1 0.25 0.39 0.14 -0.02 -0.01 -0.01 0.15 0.22 0.10 20 1 0.19 0.35 0.16 -0.04 -0.03 -0.05 0.11 0.21 0.07 21 6 0.00 -0.05 0.00 0.01 0.00 0.00 0.01 -0.04 0.00 22 1 0.25 -0.39 0.14 0.02 -0.01 0.01 -0.15 0.22 -0.10 23 1 0.19 -0.35 0.16 0.04 -0.03 0.05 -0.11 0.21 -0.07 43 44 45 A A A Frequencies -- 1391.4322 1391.4919 1403.8517 Red. masses -- 1.1131 8.0469 1.4334 Frc consts -- 1.2697 9.1800 1.6644 IR Inten -- 2.6353 207.6133 10.5720 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.28 0.00 0.19 0.01 0.00 0.01 2 6 0.00 0.00 0.00 0.12 0.02 0.08 0.00 0.00 0.01 3 1 -0.03 -0.02 0.00 0.23 0.24 0.18 0.04 0.02 0.00 4 6 0.00 0.00 0.00 0.12 -0.02 0.08 0.00 0.00 0.01 5 1 0.03 -0.02 0.00 0.23 -0.24 0.18 0.04 -0.02 0.00 6 6 0.00 0.00 0.00 -0.34 -0.22 -0.24 -0.02 -0.01 -0.01 7 6 0.00 0.00 0.00 -0.34 0.22 -0.24 -0.02 0.01 -0.01 8 8 0.00 0.00 0.00 0.02 0.03 0.01 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.02 -0.03 0.01 0.00 0.00 0.00 10 6 -0.01 -0.02 -0.01 0.00 0.01 -0.01 -0.02 -0.04 0.00 11 6 0.00 0.01 0.00 0.01 0.00 0.01 -0.01 -0.02 -0.02 12 6 0.00 0.01 0.00 0.01 0.00 0.01 -0.01 0.02 -0.02 13 6 0.01 -0.02 0.01 0.00 -0.01 -0.01 -0.02 0.04 0.00 14 1 -0.02 -0.01 -0.01 0.03 0.01 0.02 -0.10 -0.04 -0.10 15 1 0.01 -0.04 0.03 0.00 0.01 0.01 -0.01 -0.04 0.00 16 1 -0.01 -0.04 -0.03 0.00 -0.01 0.01 -0.01 0.04 0.00 17 1 0.02 -0.01 0.01 0.03 -0.01 0.02 -0.10 0.04 -0.10 18 6 -0.03 0.05 -0.02 -0.02 -0.01 -0.01 0.08 0.08 0.05 19 1 0.44 -0.24 -0.08 0.15 -0.06 -0.02 -0.48 0.12 0.03 20 1 0.07 -0.25 0.41 0.02 -0.08 0.14 -0.11 0.17 -0.41 21 6 0.03 0.05 0.02 -0.02 0.00 -0.01 0.08 -0.08 0.06 22 1 -0.43 -0.24 0.08 0.16 0.06 -0.02 -0.48 -0.12 0.03 23 1 -0.07 -0.25 -0.41 0.02 0.08 0.14 -0.11 -0.17 -0.42 46 47 48 A A A Frequencies -- 1408.2366 1441.4007 1480.0669 Red. masses -- 2.1017 2.3166 5.6590 Frc consts -- 2.4557 2.8358 7.3039 IR Inten -- 1.5222 3.1201 98.2449 Atom AN X Y Z X Y Z X Y Z 1 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.01 0.09 0.37 -0.04 3 1 -0.02 -0.01 0.00 0.00 -0.01 -0.01 -0.43 0.07 -0.01 4 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.09 -0.37 -0.04 5 1 -0.02 0.01 0.00 0.00 -0.01 0.01 -0.43 -0.07 -0.01 6 6 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.03 0.03 7 6 0.01 0.00 0.01 0.00 0.00 0.00 0.00 -0.03 0.03 8 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 9 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 10 6 -0.02 -0.05 -0.01 -0.07 -0.08 -0.04 -0.15 0.06 -0.07 11 6 0.00 -0.01 0.00 -0.01 0.05 -0.04 0.04 -0.14 0.08 12 6 0.00 0.01 0.00 0.01 0.05 0.04 0.04 0.14 0.08 13 6 -0.03 0.05 -0.01 0.07 -0.08 0.04 -0.15 -0.06 -0.07 14 1 -0.18 -0.04 -0.16 0.01 -0.07 0.06 0.12 0.01 -0.11 15 1 0.00 -0.07 0.03 0.03 -0.24 0.13 0.05 -0.06 0.01 16 1 0.00 0.07 0.03 -0.03 -0.24 -0.13 0.05 0.06 0.01 17 1 -0.18 0.04 -0.16 -0.01 -0.07 -0.06 0.12 -0.01 -0.11 18 6 0.03 0.21 0.02 0.14 0.11 0.11 0.05 0.00 0.02 19 1 0.21 -0.37 -0.16 -0.26 -0.35 -0.10 0.08 0.10 0.05 20 1 -0.05 -0.34 0.25 -0.17 -0.30 -0.19 0.13 0.16 0.09 21 6 0.03 -0.21 0.02 -0.14 0.11 -0.11 0.05 0.00 0.02 22 1 0.21 0.38 -0.16 0.26 -0.35 0.10 0.08 -0.10 0.05 23 1 -0.05 0.34 0.25 0.17 -0.30 0.19 0.13 -0.16 0.09 49 50 51 A A A Frequencies -- 1544.9553 1672.5006 1695.3850 Red. masses -- 4.5388 9.5412 8.4344 Frc consts -- 6.3830 15.7248 14.2837 IR Inten -- 2.8027 13.5534 18.2382 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 2 6 -0.01 -0.06 0.00 -0.01 0.33 0.03 -0.02 0.01 0.00 3 1 0.01 -0.01 0.04 -0.04 0.05 -0.21 0.05 -0.01 -0.04 4 6 -0.01 0.06 0.00 -0.01 -0.33 0.03 0.02 0.00 0.00 5 1 0.01 0.01 0.04 -0.04 -0.05 -0.21 -0.05 -0.01 0.04 6 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 10 6 -0.15 0.01 -0.23 0.12 -0.13 0.17 0.21 -0.13 0.34 11 6 0.05 0.24 0.11 -0.07 0.43 -0.17 -0.14 0.19 -0.31 12 6 0.05 -0.24 0.11 -0.07 -0.43 -0.17 0.14 0.19 0.31 13 6 -0.15 -0.01 -0.23 0.12 0.13 0.17 -0.21 -0.13 -0.34 14 1 0.19 0.05 0.34 0.04 -0.10 0.12 -0.11 -0.15 -0.08 15 1 0.13 -0.15 0.32 -0.02 0.02 0.06 -0.04 -0.30 0.00 16 1 0.13 0.15 0.32 -0.02 -0.02 0.06 0.04 -0.30 0.00 17 1 0.19 -0.05 0.34 0.04 0.10 0.12 0.11 -0.15 0.08 18 6 0.06 0.03 0.06 -0.03 0.01 -0.01 -0.07 -0.01 -0.06 19 1 0.10 0.13 0.07 -0.10 -0.08 -0.03 -0.14 -0.05 -0.04 20 1 0.05 0.09 0.01 -0.07 -0.09 -0.06 -0.03 -0.01 -0.04 21 6 0.06 -0.03 0.06 -0.03 -0.01 -0.01 0.07 -0.01 0.06 22 1 0.10 -0.13 0.07 -0.10 0.08 -0.03 0.14 -0.05 0.04 23 1 0.05 -0.09 0.01 -0.07 0.09 -0.06 0.03 -0.01 0.04 52 53 54 A A A Frequencies -- 2099.3515 2175.7836 2985.5406 Red. masses -- 13.1578 12.8776 1.0862 Frc consts -- 34.1668 35.9183 5.7042 IR Inten -- 616.8182 199.8164 0.5083 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 2 6 -0.03 -0.04 -0.03 0.06 -0.01 0.04 0.00 0.00 0.00 3 1 0.00 0.02 0.03 0.02 -0.07 0.03 0.00 0.00 0.00 4 6 0.03 -0.04 0.03 0.06 0.01 0.04 0.00 0.00 0.00 5 1 0.00 0.02 -0.03 0.02 0.07 0.03 0.00 0.00 0.00 6 6 -0.27 0.49 -0.17 -0.24 0.53 -0.15 0.00 0.00 0.00 7 6 0.27 0.49 0.17 -0.24 -0.53 -0.15 0.00 0.00 0.00 8 8 0.15 -0.34 0.10 0.14 -0.31 0.09 0.00 0.00 0.00 9 8 -0.15 -0.34 -0.10 0.14 0.31 0.09 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 15 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 -0.05 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 0.39 20 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.50 0.19 0.20 21 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.05 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 -0.39 23 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.50 0.19 -0.20 55 56 57 A A A Frequencies -- 3008.0571 3078.3814 3079.2704 Red. masses -- 1.0926 1.0490 1.0520 Frc consts -- 5.8248 5.8568 5.8770 IR Inten -- 11.2930 6.3385 2.0294 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 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 1 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 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 17 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 18 6 -0.04 0.00 0.05 0.02 -0.02 0.03 -0.02 0.03 -0.03 19 1 0.00 0.14 -0.36 0.04 0.19 -0.54 -0.04 -0.19 0.54 20 1 0.51 -0.20 -0.21 -0.33 0.12 0.17 0.37 -0.13 -0.18 21 6 -0.04 0.00 0.05 0.02 0.02 0.03 0.02 0.03 0.03 22 1 0.00 -0.14 -0.36 0.04 -0.19 -0.56 0.04 -0.18 -0.53 23 1 0.51 0.20 -0.21 -0.34 -0.12 0.17 -0.36 -0.13 0.17 58 59 60 A A A Frequencies -- 3164.4576 3165.4262 3179.5254 Red. masses -- 1.0786 1.0775 1.0779 Frc consts -- 6.3636 6.3609 6.4201 IR Inten -- 49.6886 10.5057 45.9972 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.01 -0.01 0.01 0.01 -0.01 0.01 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 1 -0.01 -0.01 -0.01 0.01 0.01 0.01 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 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.01 -0.05 0.01 -0.01 -0.05 0.01 0.00 -0.01 0.00 11 6 0.01 0.01 0.01 0.01 0.00 0.01 -0.02 -0.03 -0.04 12 6 -0.01 0.01 -0.01 0.01 0.00 0.01 0.02 -0.03 0.04 13 6 0.01 -0.06 -0.01 -0.01 0.05 0.01 0.00 -0.01 0.00 14 1 0.09 0.66 -0.07 0.10 0.68 -0.07 0.02 0.16 -0.02 15 1 -0.07 -0.08 -0.11 -0.09 -0.10 -0.14 0.31 0.35 0.51 16 1 0.07 -0.08 0.12 -0.08 0.09 -0.14 -0.31 0.35 -0.51 17 1 -0.10 0.69 0.07 0.09 -0.65 -0.07 -0.02 0.16 0.02 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3189.8950 3220.1311 3226.9416 Red. masses -- 1.0868 1.0806 1.0874 Frc consts -- 6.5156 6.6016 6.6717 IR Inten -- 73.8799 52.8093 86.2193 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 6 0.00 0.00 0.00 0.02 -0.04 0.04 -0.02 0.04 -0.04 3 1 0.01 -0.02 0.02 -0.27 0.41 -0.50 0.27 -0.42 0.50 4 6 0.00 0.00 0.00 -0.02 -0.04 -0.04 -0.02 -0.04 -0.04 5 1 0.01 0.02 0.02 0.28 0.42 0.50 0.27 0.41 0.50 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 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.03 0.18 -0.02 0.00 0.02 0.00 0.00 -0.02 0.00 15 1 0.30 0.34 0.50 0.00 0.00 0.00 -0.01 -0.01 -0.02 16 1 0.30 -0.34 0.50 0.00 0.00 0.00 -0.01 0.01 -0.02 17 1 0.03 -0.18 -0.02 0.00 0.02 0.00 0.00 0.02 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 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 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 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 8 and mass 15.99491 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 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 -- 1434.802042103.520552772.82021 X 0.99984 0.00000 0.01763 Y 0.00000 1.00000 0.00001 Z -0.01763 -0.00001 0.99984 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06037 0.04118 0.03124 Rotational constants (GHZ): 1.25783 0.85796 0.65087 1 imaginary frequencies ignored. Zero-point vibrational energy 485714.4 (Joules/Mol) 116.08853 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 89.84 160.75 163.42 239.37 270.54 (Kelvin) 319.10 347.39 489.66 564.42 643.87 708.41 790.85 839.09 864.10 975.30 1004.76 1053.68 1112.68 1151.49 1153.63 1265.65 1288.92 1401.39 1411.11 1414.18 1431.82 1523.27 1525.68 1541.49 1574.10 1581.99 1582.21 1676.84 1684.43 1700.65 1728.74 1732.44 1739.39 1784.69 1879.80 1921.74 2001.96 2002.04 2019.83 2026.14 2073.85 2129.48 2222.84 2406.35 2439.28 3020.49 3130.46 4295.52 4327.92 4429.10 4430.38 4552.94 4554.34 4574.62 4589.54 4633.04 4642.84 Zero-point correction= 0.184999 (Hartree/Particle) Thermal correction to Energy= 0.195188 Thermal correction to Enthalpy= 0.196132 Thermal correction to Gibbs Free Energy= 0.148855 Sum of electronic and zero-point Energies= 0.133494 Sum of electronic and thermal Energies= 0.143683 Sum of electronic and thermal Enthalpies= 0.144627 Sum of electronic and thermal Free Energies= 0.097350 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.482 39.445 99.504 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.505 Vibrational 120.705 33.484 27.561 Vibration 1 0.597 1.972 4.378 Vibration 2 0.607 1.940 3.239 Vibration 3 0.607 1.938 3.207 Vibration 4 0.624 1.884 2.476 Vibration 5 0.633 1.856 2.247 Vibration 6 0.648 1.808 1.944 Vibration 7 0.658 1.777 1.792 Vibration 8 0.720 1.595 1.211 Vibration 9 0.760 1.487 0.991 Vibration 10 0.807 1.366 0.803 Vibration 11 0.848 1.267 0.677 Vibration 12 0.905 1.140 0.545 Vibration 13 0.940 1.068 0.479 Vibration 14 0.959 1.031 0.449 Q Log10(Q) Ln(Q) Total Bot 0.340183D-68 -68.468288 -157.654058 Total V=0 0.421787D+17 16.625093 38.280692 Vib (Bot) 0.351739D-82 -82.453780 -189.856844 Vib (Bot) 1 0.330599D+01 0.519301 1.195735 Vib (Bot) 2 0.183250D+01 0.263045 0.605683 Vib (Bot) 3 0.180180D+01 0.255706 0.588785 Vib (Bot) 4 0.121272D+01 0.083760 0.192865 Vib (Bot) 5 0.106515D+01 0.027410 0.063115 Vib (Bot) 6 0.891209D+00 -0.050021 -0.115177 Vib (Bot) 7 0.811561D+00 -0.090679 -0.208796 Vib (Bot) 8 0.545487D+00 -0.263216 -0.606077 Vib (Bot) 9 0.456893D+00 -0.340185 -0.783306 Vib (Bot) 10 0.383970D+00 -0.415703 -0.957192 Vib (Bot) 11 0.336057D+00 -0.473587 -1.090475 Vib (Bot) 12 0.285597D+00 -0.544247 -1.253175 Vib (Bot) 13 0.260450D+00 -0.584275 -1.345344 Vib (Bot) 14 0.248478D+00 -0.604713 -1.392402 Vib (V=0) 0.436115D+03 2.639601 6.077906 Vib (V=0) 1 0.384358D+01 0.584736 1.346405 Vib (V=0) 2 0.239949D+01 0.380119 0.875257 Vib (V=0) 3 0.236989D+01 0.374728 0.862842 Vib (V=0) 4 0.181175D+01 0.258098 0.594293 Vib (V=0) 5 0.167667D+01 0.224447 0.516807 Vib (V=0) 6 0.152189D+01 0.182382 0.419951 Vib (V=0) 7 0.145322D+01 0.162332 0.373783 Vib (V=0) 8 0.123997D+01 0.093411 0.215087 Vib (V=0) 9 0.117731D+01 0.070891 0.163234 Vib (V=0) 10 0.113042D+01 0.053241 0.122592 Vib (V=0) 11 0.110244D+01 0.042355 0.097526 Vib (V=0) 12 0.107582D+01 0.031738 0.073081 Vib (V=0) 13 0.106377D+01 0.026847 0.061817 Vib (V=0) 14 0.105834D+01 0.024624 0.056700 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.103556D+07 6.015177 13.850456 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000000772 0.000033822 0.000009132 2 6 0.000004387 0.000006988 0.000015782 3 1 0.000000584 -0.000001999 -0.000000446 4 6 -0.000012878 0.000006102 0.000011608 5 1 -0.000002765 0.000001073 -0.000000766 6 6 0.000028869 -0.000028186 0.000005202 7 6 -0.000004283 -0.000022457 -0.000029013 8 8 -0.000002007 0.000005876 -0.000002687 9 8 0.000003459 0.000006235 0.000005059 10 6 -0.000011125 -0.000002806 -0.000011058 11 6 0.000011366 0.000005115 -0.000006449 12 6 -0.000000149 -0.000006417 0.000011030 13 6 -0.000000844 0.000001060 -0.000007326 14 1 -0.000005010 -0.000000789 0.000003359 15 1 -0.000003148 0.000000184 0.000001650 16 1 -0.000000679 0.000000051 -0.000000860 17 1 0.000006360 0.000001430 -0.000002921 18 6 -0.000002055 -0.000005426 0.000000194 19 1 -0.000001261 0.000000693 0.000001508 20 1 0.000000220 -0.000001869 0.000002526 21 6 -0.000004152 -0.000000531 -0.000003009 22 1 -0.000000003 0.000001500 -0.000000680 23 1 -0.000004115 0.000000351 -0.000001835 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033822 RMS 0.000009253 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000022235 RMS 0.000004035 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 --- -0.06635 0.00127 0.00420 0.00818 0.00874 Eigenvalues --- 0.01084 0.01171 0.01252 0.01808 0.01833 Eigenvalues --- 0.02287 0.02374 0.02496 0.03111 0.03415 Eigenvalues --- 0.03425 0.03521 0.03707 0.03751 0.03843 Eigenvalues --- 0.03868 0.04382 0.04923 0.04970 0.05170 Eigenvalues --- 0.05804 0.07198 0.07236 0.07873 0.07963 Eigenvalues --- 0.08725 0.10411 0.11071 0.11132 0.11741 Eigenvalues --- 0.13289 0.14512 0.16723 0.17270 0.25171 Eigenvalues --- 0.30783 0.31500 0.31748 0.32144 0.33624 Eigenvalues --- 0.34562 0.35180 0.35263 0.35500 0.36199 Eigenvalues --- 0.37231 0.37825 0.38936 0.39522 0.40345 Eigenvalues --- 0.40585 0.44243 0.49745 0.53870 0.60800 Eigenvalues --- 0.67286 1.17462 1.18356 Eigenvectors required to have negative eigenvalues: R9 R6 R4 D8 D6 1 -0.57046 -0.57035 0.14523 0.13513 -0.13512 R15 R17 R12 D65 D48 1 -0.12683 0.12596 0.12593 -0.11275 0.11273 Angle between quadratic step and forces= 49.71 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00016849 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66244 0.00002 0.00000 0.00011 0.00011 2.66255 R2 2.66265 -0.00002 0.00000 -0.00010 -0.00010 2.66255 R3 2.06534 0.00000 0.00000 -0.00001 -0.00001 2.06534 R4 2.66165 0.00000 0.00000 0.00000 0.00000 2.66166 R5 2.81421 0.00000 0.00000 0.00003 0.00003 2.81424 R6 4.08662 -0.00001 0.00000 -0.00030 -0.00030 4.08632 R7 2.06535 0.00000 0.00000 -0.00002 -0.00002 2.06534 R8 2.81429 -0.00001 0.00000 -0.00005 -0.00005 2.81424 R9 4.08613 0.00000 0.00000 0.00019 0.00019 4.08632 R10 2.30655 0.00000 0.00000 -0.00001 -0.00001 2.30654 R11 2.30653 0.00000 0.00000 0.00001 0.00001 2.30654 R12 2.63247 0.00000 0.00000 0.00002 0.00002 2.63249 R13 2.08316 0.00000 0.00000 0.00000 0.00000 2.08317 R14 2.81668 0.00000 0.00000 0.00002 0.00002 2.81670 R15 2.64041 0.00000 0.00000 0.00000 0.00000 2.64040 R16 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R17 2.63250 -0.00001 0.00000 -0.00001 -0.00001 2.63249 R18 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R19 2.08318 0.00000 0.00000 -0.00001 -0.00001 2.08317 R20 2.81672 -0.00001 0.00000 -0.00002 -0.00002 2.81670 R21 2.12108 0.00000 0.00000 0.00001 0.00001 2.12108 R22 2.12806 0.00000 0.00000 -0.00001 -0.00001 2.12805 R23 2.87800 0.00000 0.00000 -0.00001 -0.00001 2.87799 R24 2.12109 0.00000 0.00000 0.00000 0.00000 2.12108 R25 2.12806 0.00000 0.00000 0.00000 0.00000 2.12805 A1 1.88432 0.00000 0.00000 0.00001 0.00001 1.88433 A2 2.20172 0.00000 0.00000 -0.00001 -0.00001 2.20170 A3 2.10324 0.00000 0.00000 0.00004 0.00004 2.10329 A4 1.54649 0.00000 0.00000 0.00022 0.00022 1.54671 A5 1.86749 0.00000 0.00000 -0.00001 -0.00001 1.86748 A6 1.87754 0.00000 0.00000 0.00003 0.00003 1.87757 A7 1.74604 -0.00001 0.00000 -0.00033 -0.00033 1.74572 A8 2.20168 0.00000 0.00000 0.00003 0.00003 2.20170 A9 1.86745 0.00000 0.00000 0.00002 0.00002 1.86748 A10 1.87760 0.00000 0.00000 -0.00003 -0.00003 1.87757 A11 2.10325 0.00000 0.00000 0.00004 0.00004 2.10329 A12 1.54663 0.00000 0.00000 0.00009 0.00009 1.54671 A13 1.74599 -0.00001 0.00000 -0.00027 -0.00027 1.74572 A14 1.90275 -0.00001 0.00000 -0.00003 -0.00003 1.90272 A15 2.02847 0.00000 0.00000 -0.00007 -0.00007 2.02839 A16 2.35193 0.00001 0.00000 0.00011 0.00011 2.35203 A17 1.90271 0.00000 0.00000 0.00001 0.00001 1.90272 A18 2.02830 0.00001 0.00000 0.00009 0.00009 2.02839 A19 2.35213 -0.00001 0.00000 -0.00010 -0.00010 2.35203 A20 1.68844 0.00001 0.00000 0.00017 0.00017 1.68861 A21 1.71120 0.00000 0.00000 -0.00011 -0.00011 1.71110 A22 1.65526 0.00000 0.00000 -0.00006 -0.00006 1.65520 A23 2.09392 0.00000 0.00000 0.00000 0.00000 2.09392 A24 2.09304 0.00000 0.00000 -0.00002 -0.00002 2.09302 A25 2.02906 0.00000 0.00000 0.00002 0.00002 2.02907 A26 2.06328 0.00000 0.00000 -0.00002 -0.00002 2.06326 A27 2.10717 0.00000 0.00000 -0.00001 -0.00001 2.10716 A28 2.10012 0.00000 0.00000 0.00001 0.00001 2.10013 A29 2.06325 0.00000 0.00000 0.00001 0.00001 2.06326 A30 2.10013 0.00000 0.00000 -0.00001 -0.00001 2.10013 A31 2.10716 0.00000 0.00000 0.00000 0.00000 2.10716 A32 1.68861 0.00000 0.00000 0.00000 0.00000 1.68861 A33 1.71100 0.00000 0.00000 0.00010 0.00010 1.71110 A34 1.65526 0.00000 0.00000 -0.00006 -0.00006 1.65520 A35 2.09391 0.00000 0.00000 0.00001 0.00001 2.09392 A36 2.09303 0.00000 0.00000 -0.00001 -0.00001 2.09302 A37 2.02909 0.00000 0.00000 -0.00001 -0.00001 2.02907 A38 1.92132 0.00000 0.00000 -0.00001 -0.00001 1.92130 A39 1.87542 0.00000 0.00000 0.00004 0.00004 1.87546 A40 1.98201 0.00000 0.00000 -0.00001 -0.00001 1.98199 A41 1.85772 0.00000 0.00000 -0.00001 -0.00001 1.85771 A42 1.91889 0.00000 0.00000 0.00000 0.00000 1.91890 A43 1.90378 0.00000 0.00000 -0.00001 -0.00001 1.90377 A44 1.98199 0.00000 0.00000 0.00001 0.00001 1.98199 A45 1.92129 0.00000 0.00000 0.00001 0.00001 1.92130 A46 1.87550 0.00000 0.00000 -0.00003 -0.00003 1.87546 A47 1.91890 0.00000 0.00000 -0.00001 -0.00001 1.91890 A48 1.90377 0.00000 0.00000 0.00000 0.00000 1.90377 A49 1.85769 0.00000 0.00000 0.00002 0.00002 1.85771 D1 -0.00933 0.00000 0.00000 0.00013 0.00013 -0.00921 D2 3.12421 0.00000 0.00000 0.00014 0.00014 3.12435 D3 0.00931 0.00000 0.00000 -0.00011 -0.00011 0.00921 D4 -3.12428 0.00000 0.00000 -0.00007 -0.00007 -3.12435 D5 0.00013 0.00000 0.00000 -0.00013 -0.00013 0.00000 D6 2.64817 0.00000 0.00000 0.00008 0.00008 2.64825 D7 -1.77205 0.00000 0.00000 -0.00023 -0.00023 -1.77228 D8 -2.64807 0.00000 0.00000 -0.00017 -0.00017 -2.64825 D9 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D10 1.86293 -0.00001 0.00000 -0.00028 -0.00028 1.86265 D11 1.77209 0.00001 0.00000 0.00019 0.00019 1.77228 D12 -1.86305 0.00001 0.00000 0.00039 0.00039 -1.86265 D13 -0.00008 0.00000 0.00000 0.00008 0.00008 0.00000 D14 -2.68737 0.00000 0.00000 0.00002 0.00002 -2.68735 D15 0.44412 0.00000 0.00000 -0.00003 -0.00003 0.44409 D16 -0.00571 0.00000 0.00000 0.00004 0.00004 -0.00566 D17 3.12578 0.00000 0.00000 0.00000 0.00000 3.12578 D18 1.94927 0.00000 0.00000 -0.00006 -0.00006 1.94921 D19 -1.20244 0.00000 0.00000 -0.00010 -0.00010 -1.20254 D20 -3.05061 0.00000 0.00000 -0.00003 -0.00003 -3.05064 D21 -0.92737 0.00000 0.00000 -0.00002 -0.00002 -0.92739 D22 1.12182 0.00000 0.00000 -0.00003 -0.00003 1.12178 D23 1.00413 0.00000 0.00000 -0.00011 -0.00011 1.00402 D24 3.12738 0.00000 0.00000 -0.00010 -0.00010 3.12728 D25 -1.10663 0.00000 0.00000 -0.00011 -0.00011 -1.10674 D26 -0.94302 0.00000 0.00000 0.00003 0.00003 -0.94299 D27 1.18023 0.00000 0.00000 0.00004 0.00004 1.18027 D28 -3.05377 0.00000 0.00000 0.00003 0.00003 -3.05374 D29 0.00576 0.00000 0.00000 -0.00010 -0.00010 0.00566 D30 -3.12566 0.00000 0.00000 -0.00011 -0.00011 -3.12578 D31 2.68726 0.00000 0.00000 0.00009 0.00009 2.68735 D32 -0.44416 0.00000 0.00000 0.00008 0.00008 -0.44409 D33 -1.94925 0.00000 0.00000 0.00004 0.00004 -1.94921 D34 1.20251 0.00000 0.00000 0.00002 0.00002 1.20254 D35 -1.00398 0.00000 0.00000 -0.00004 -0.00004 -1.00402 D36 -3.12721 0.00000 0.00000 -0.00007 -0.00007 -3.12728 D37 1.10680 0.00000 0.00000 -0.00006 -0.00006 1.10674 D38 3.05074 0.00000 0.00000 -0.00010 -0.00010 3.05064 D39 0.92752 0.00000 0.00000 -0.00013 -0.00013 0.92739 D40 -1.12167 0.00000 0.00000 -0.00012 -0.00012 -1.12178 D41 0.94312 0.00000 0.00000 -0.00014 -0.00014 0.94299 D42 -1.18011 0.00000 0.00000 -0.00017 -0.00017 -1.18027 D43 3.05390 0.00000 0.00000 -0.00015 -0.00015 3.05374 D44 -1.14994 0.00000 0.00000 0.00008 0.00008 -1.14986 D45 1.82222 0.00000 0.00000 -0.00006 -0.00006 1.82216 D46 -2.95367 0.00000 0.00000 0.00010 0.00010 -2.95357 D47 0.01849 0.00000 0.00000 -0.00004 -0.00004 0.01845 D48 0.58766 0.00000 0.00000 0.00011 0.00011 0.58778 D49 -2.72336 0.00000 0.00000 -0.00002 -0.00002 -2.72339 D50 -0.96564 0.00000 0.00000 0.00016 0.00016 -0.96548 D51 -2.98184 0.00000 0.00000 0.00016 0.00016 -2.98168 D52 1.19431 0.00000 0.00000 0.00014 0.00014 1.19446 D53 -2.72214 0.00000 0.00000 0.00000 0.00000 -2.72214 D54 1.54485 0.00000 0.00000 -0.00001 -0.00001 1.54484 D55 -0.56218 0.00000 0.00000 -0.00002 -0.00002 -0.56220 D56 0.80484 0.00000 0.00000 0.00001 0.00001 0.80486 D57 -1.21135 0.00000 0.00000 0.00001 0.00001 -1.21134 D58 2.96480 0.00000 0.00000 0.00000 0.00000 2.96480 D59 0.00012 0.00000 0.00000 -0.00012 -0.00012 0.00000 D60 2.97282 0.00000 0.00000 -0.00009 -0.00009 2.97273 D61 -2.97275 0.00000 0.00000 0.00002 0.00002 -2.97273 D62 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D63 1.14989 0.00000 0.00000 -0.00003 -0.00003 1.14986 D64 2.95349 0.00000 0.00000 0.00009 0.00009 2.95357 D65 -0.58781 0.00000 0.00000 0.00004 0.00004 -0.58778 D66 -1.82210 0.00000 0.00000 -0.00006 -0.00006 -1.82216 D67 -0.01850 0.00000 0.00000 0.00005 0.00005 -0.01845 D68 2.72338 0.00000 0.00000 0.00000 0.00000 2.72339 D69 -1.19454 0.00000 0.00000 0.00009 0.00009 -1.19446 D70 0.96539 0.00000 0.00000 0.00009 0.00009 0.96548 D71 2.98158 0.00000 0.00000 0.00011 0.00011 2.98168 D72 0.56215 0.00000 0.00000 0.00006 0.00006 0.56220 D73 2.72208 0.00000 0.00000 0.00006 0.00006 2.72214 D74 -1.54492 0.00000 0.00000 0.00007 0.00007 -1.54484 D75 -2.96481 0.00000 0.00000 0.00001 0.00001 -2.96480 D76 -0.80488 0.00000 0.00000 0.00002 0.00002 -0.80486 D77 1.21131 0.00000 0.00000 0.00003 0.00003 1.21134 D78 0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00000 D79 -2.16117 0.00000 0.00000 -0.00007 -0.00007 -2.16125 D80 2.09113 0.00000 0.00000 -0.00010 -0.00010 2.09103 D81 2.16133 0.00000 0.00000 -0.00008 -0.00008 2.16125 D82 0.00010 0.00000 0.00000 -0.00010 -0.00010 0.00000 D83 -2.03079 0.00000 0.00000 -0.00012 -0.00012 -2.03091 D84 -2.09093 0.00000 0.00000 -0.00010 -0.00010 -2.09103 D85 2.03102 0.00000 0.00000 -0.00011 -0.00011 2.03091 D86 0.00014 0.00000 0.00000 -0.00014 -0.00014 0.00000 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000868 0.001800 YES RMS Displacement 0.000168 0.001200 YES Predicted change in Energy=-1.967983D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,6) 1.4089 -DE/DX = 0.0 ! ! R2 R(1,7) 1.409 -DE/DX = 0.0 ! ! R3 R(2,3) 1.0929 -DE/DX = 0.0 ! ! R4 R(2,4) 1.4085 -DE/DX = 0.0 ! ! R5 R(2,7) 1.4892 -DE/DX = 0.0 ! ! R6 R(2,10) 2.1625 -DE/DX = 0.0 ! ! R7 R(4,5) 1.0929 -DE/DX = 0.0 ! ! R8 R(4,6) 1.4893 -DE/DX = 0.0 ! ! R9 R(4,13) 2.1623 -DE/DX = 0.0 ! ! R10 R(6,8) 1.2206 -DE/DX = 0.0 ! ! R11 R(7,9) 1.2206 -DE/DX = 0.0 ! ! R12 R(10,11) 1.393 -DE/DX = 0.0 ! ! R13 R(10,14) 1.1024 -DE/DX = 0.0 ! ! R14 R(10,18) 1.4905 -DE/DX = 0.0 ! ! R15 R(11,12) 1.3972 -DE/DX = 0.0 ! ! R16 R(11,15) 1.1006 -DE/DX = 0.0 ! ! R17 R(12,13) 1.3931 -DE/DX = 0.0 ! ! R18 R(12,16) 1.1006 -DE/DX = 0.0 ! ! R19 R(13,17) 1.1024 -DE/DX = 0.0 ! ! R20 R(13,21) 1.4905 -DE/DX = 0.0 ! ! R21 R(18,19) 1.1224 -DE/DX = 0.0 ! ! R22 R(18,20) 1.1261 -DE/DX = 0.0 ! ! R23 R(18,21) 1.523 -DE/DX = 0.0 ! ! R24 R(21,22) 1.1224 -DE/DX = 0.0 ! ! R25 R(21,23) 1.1261 -DE/DX = 0.0 ! ! A1 A(6,1,7) 107.9636 -DE/DX = 0.0 ! ! A2 A(3,2,4) 126.1491 -DE/DX = 0.0 ! ! A3 A(3,2,7) 120.507 -DE/DX = 0.0 ! ! A4 A(3,2,10) 88.6074 -DE/DX = 0.0 ! ! A5 A(4,2,7) 106.9993 -DE/DX = 0.0 ! ! A6 A(4,2,10) 107.5752 -DE/DX = 0.0 ! ! A7 A(7,2,10) 100.041 -DE/DX = 0.0 ! ! A8 A(2,4,5) 126.1467 -DE/DX = 0.0 ! ! A9 A(2,4,6) 106.9971 -DE/DX = 0.0 ! ! A10 A(2,4,13) 107.5788 -DE/DX = 0.0 ! ! A11 A(5,4,6) 120.5072 -DE/DX = 0.0 ! ! A12 A(5,4,13) 88.6151 -DE/DX = 0.0 ! ! A13 A(6,4,13) 100.0379 -DE/DX = 0.0 ! ! A14 A(1,6,4) 109.0198 -DE/DX = 0.0 ! ! A15 A(1,6,8) 116.2225 -DE/DX = 0.0 ! ! A16 A(4,6,8) 134.7555 -DE/DX = 0.0 ! ! A17 A(1,7,2) 109.0172 -DE/DX = 0.0 ! ! A18 A(1,7,9) 116.2133 -DE/DX = 0.0 ! ! A19 A(2,7,9) 134.7673 -DE/DX = 0.0 ! ! A20 A(2,10,11) 96.7404 -DE/DX = 0.0 ! ! A21 A(2,10,14) 98.0446 -DE/DX = 0.0 ! ! A22 A(2,10,18) 94.8393 -DE/DX = 0.0 ! ! A23 A(11,10,14) 119.9729 -DE/DX = 0.0 ! ! A24 A(11,10,18) 119.9226 -DE/DX = 0.0 ! ! A25 A(14,10,18) 116.2563 -DE/DX = 0.0 ! ! A26 A(10,11,12) 118.2175 -DE/DX = 0.0 ! ! A27 A(10,11,15) 120.732 -DE/DX = 0.0 ! ! A28 A(12,11,15) 120.3279 -DE/DX = 0.0 ! ! A29 A(11,12,13) 118.2158 -DE/DX = 0.0 ! ! A30 A(11,12,16) 120.3289 -DE/DX = 0.0 ! ! A31 A(13,12,16) 120.7312 -DE/DX = 0.0 ! ! A32 A(4,13,12) 96.75 -DE/DX = 0.0 ! ! A33 A(4,13,17) 98.0331 -DE/DX = 0.0 ! ! A34 A(4,13,21) 94.8394 -DE/DX = 0.0 ! ! A35 A(12,13,17) 119.9724 -DE/DX = 0.0 ! ! A36 A(12,13,21) 119.9219 -DE/DX = 0.0 ! ! A37 A(17,13,21) 116.258 -DE/DX = 0.0 ! ! A38 A(10,18,19) 110.0833 -DE/DX = 0.0 ! ! A39 A(10,18,20) 107.4536 -DE/DX = 0.0 ! ! A40 A(10,18,21) 113.5606 -DE/DX = 0.0 ! ! A41 A(19,18,20) 106.4394 -DE/DX = 0.0 ! ! A42 A(19,18,21) 109.9445 -DE/DX = 0.0 ! ! A43 A(20,18,21) 109.0787 -DE/DX = 0.0 ! ! A44 A(13,21,18) 113.5594 -DE/DX = 0.0 ! ! A45 A(13,21,22) 110.0819 -DE/DX = 0.0 ! ! A46 A(13,21,23) 107.458 -DE/DX = 0.0 ! ! A47 A(18,21,22) 109.9451 -DE/DX = 0.0 ! ! A48 A(18,21,23) 109.0782 -DE/DX = 0.0 ! ! A49 A(22,21,23) 106.4376 -DE/DX = 0.0 ! ! D1 D(7,1,6,4) -0.5347 -DE/DX = 0.0 ! ! D2 D(7,1,6,8) 179.004 -DE/DX = 0.0 ! ! D3 D(6,1,7,2) 0.5336 -DE/DX = 0.0 ! ! D4 D(6,1,7,9) -179.008 -DE/DX = 0.0 ! ! D5 D(3,2,4,5) 0.0072 -DE/DX = 0.0 ! ! D6 D(3,2,4,6) 151.7289 -DE/DX = 0.0 ! ! D7 D(3,2,4,13) -101.5311 -DE/DX = 0.0 ! ! D8 D(7,2,4,5) -151.7235 -DE/DX = 0.0 ! ! D9 D(7,2,4,6) -0.0018 -DE/DX = 0.0 ! ! D10 D(7,2,4,13) 106.7382 -DE/DX = 0.0 ! ! D11 D(10,2,4,5) 101.5335 -DE/DX = 0.0 ! ! D12 D(10,2,4,6) -106.7448 -DE/DX = 0.0 ! ! D13 D(10,2,4,13) -0.0048 -DE/DX = 0.0 ! ! D14 D(3,2,7,1) -153.9748 -DE/DX = 0.0 ! ! D15 D(3,2,7,9) 25.4459 -DE/DX = 0.0 ! ! D16 D(4,2,7,1) -0.3269 -DE/DX = 0.0 ! ! D17 D(4,2,7,9) 179.0938 -DE/DX = 0.0 ! ! D18 D(10,2,7,1) 111.6848 -DE/DX = 0.0 ! ! D19 D(10,2,7,9) -68.8945 -DE/DX = 0.0 ! ! D20 D(3,2,10,11) -174.7871 -DE/DX = 0.0 ! ! D21 D(3,2,10,14) -53.1343 -DE/DX = 0.0 ! ! D22 D(3,2,10,18) 64.2753 -DE/DX = 0.0 ! ! D23 D(4,2,10,11) 57.5326 -DE/DX = 0.0 ! ! D24 D(4,2,10,14) 179.1854 -DE/DX = 0.0 ! ! D25 D(4,2,10,18) -63.405 -DE/DX = 0.0 ! ! D26 D(7,2,10,11) -54.0308 -DE/DX = 0.0 ! ! D27 D(7,2,10,14) 67.622 -DE/DX = 0.0 ! ! D28 D(7,2,10,18) -174.9684 -DE/DX = 0.0 ! ! D29 D(2,4,6,1) 0.33 -DE/DX = 0.0 ! ! D30 D(2,4,6,8) -179.0873 -DE/DX = 0.0 ! ! D31 D(5,4,6,1) 153.9687 -DE/DX = 0.0 ! ! D32 D(5,4,6,8) -25.4487 -DE/DX = 0.0 ! ! D33 D(13,4,6,1) -111.6837 -DE/DX = 0.0 ! ! D34 D(13,4,6,8) 68.899 -DE/DX = 0.0 ! ! D35 D(2,4,13,12) -57.5238 -DE/DX = 0.0 ! ! D36 D(2,4,13,17) -179.1758 -DE/DX = 0.0 ! ! D37 D(2,4,13,21) 63.4148 -DE/DX = 0.0 ! ! D38 D(5,4,13,12) 174.7948 -DE/DX = 0.0 ! ! D39 D(5,4,13,17) 53.1427 -DE/DX = 0.0 ! ! D40 D(5,4,13,21) -64.2667 -DE/DX = 0.0 ! ! D41 D(6,4,13,12) 54.037 -DE/DX = 0.0 ! ! D42 D(6,4,13,17) -67.615 -DE/DX = 0.0 ! ! D43 D(6,4,13,21) 174.9755 -DE/DX = 0.0 ! ! D44 D(2,10,11,12) -65.8869 -DE/DX = 0.0 ! ! D45 D(2,10,11,15) 104.4054 -DE/DX = 0.0 ! ! D46 D(14,10,11,12) -169.2331 -DE/DX = 0.0 ! ! D47 D(14,10,11,15) 1.0591 -DE/DX = 0.0 ! ! D48 D(18,10,11,12) 33.6705 -DE/DX = 0.0 ! ! D49 D(18,10,11,15) -156.0372 -DE/DX = 0.0 ! ! D50 D(2,10,18,19) -55.3272 -DE/DX = 0.0 ! ! D51 D(2,10,18,20) -170.8467 -DE/DX = 0.0 ! ! D52 D(2,10,18,21) 68.429 -DE/DX = 0.0 ! ! D53 D(11,10,18,19) -155.967 -DE/DX = 0.0 ! ! D54 D(11,10,18,20) 88.5135 -DE/DX = 0.0 ! ! D55 D(11,10,18,21) -32.2108 -DE/DX = 0.0 ! ! D56 D(14,10,18,19) 46.1142 -DE/DX = 0.0 ! ! D57 D(14,10,18,20) -69.4053 -DE/DX = 0.0 ! ! D58 D(14,10,18,21) 169.8704 -DE/DX = 0.0 ! ! D59 D(10,11,12,13) 0.007 -DE/DX = 0.0 ! ! D60 D(10,11,12,16) 170.3299 -DE/DX = 0.0 ! ! D61 D(15,11,12,13) -170.326 -DE/DX = 0.0 ! ! D62 D(15,11,12,16) -0.003 -DE/DX = 0.0 ! ! D63 D(11,12,13,4) 65.8839 -DE/DX = 0.0 ! ! D64 D(11,12,13,17) 169.2223 -DE/DX = 0.0 ! ! D65 D(11,12,13,21) -33.6793 -DE/DX = 0.0 ! ! D66 D(16,12,13,4) -104.3985 -DE/DX = 0.0 ! ! D67 D(16,12,13,17) -1.0601 -DE/DX = 0.0 ! ! D68 D(16,12,13,21) 156.0383 -DE/DX = 0.0 ! ! D69 D(4,13,21,18) -68.4423 -DE/DX = 0.0 ! ! D70 D(4,13,21,22) 55.3127 -DE/DX = 0.0 ! ! D71 D(4,13,21,23) 170.8318 -DE/DX = 0.0 ! ! D72 D(12,13,21,18) 32.2088 -DE/DX = 0.0 ! ! D73 D(12,13,21,22) 155.9637 -DE/DX = 0.0 ! ! D74 D(12,13,21,23) -88.5172 -DE/DX = 0.0 ! ! D75 D(17,13,21,18) -169.8709 -DE/DX = 0.0 ! ! D76 D(17,13,21,22) -46.116 -DE/DX = 0.0 ! ! D77 D(17,13,21,23) 69.4031 -DE/DX = 0.0 ! ! D78 D(10,18,21,13) 0.0033 -DE/DX = 0.0 ! ! D79 D(10,18,21,22) -123.8261 -DE/DX = 0.0 ! ! D80 D(10,18,21,23) 119.8129 -DE/DX = 0.0 ! ! D81 D(19,18,21,13) 123.835 -DE/DX = 0.0 ! ! D82 D(19,18,21,22) 0.0056 -DE/DX = 0.0 ! ! D83 D(19,18,21,23) -116.3555 -DE/DX = 0.0 ! ! D84 D(20,18,21,13) -119.8017 -DE/DX = 0.0 ! ! D85 D(20,18,21,22) 116.3689 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 40 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 17 19:00:59 2015.