Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8868. 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. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 19-Nov-2015 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\final project\Dielsalder_ react_prod_exo_Qst2.chk Default route: MaxDisk=10GB ----------------------------------------------------------- # opt=(calcfc,qst2) freq b3lyp/6-31g(d,p) geom=connectivity ----------------------------------------------------------- 1/5=1,10=4,14=-1,18=20,26=3,27=202,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20,26=3,27=202/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,14=-1,18=20,26=3,27=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 C 0.12861 0.64744 2.44498 C 1.33939 0.13266 3.23784 C 1.33936 2.71156 3.23791 C 0.12863 2.19676 2.44497 H 0.16 0.24063 1.40089 H 0.16005 2.60356 1.40088 H 1.36689 3.82926 3.22361 H 1.36695 -0.98505 3.22347 C 1.24419 2.1848 4.67667 H 2.11224 2.57376 5.26634 H 0.30831 2.57563 5.15341 C 1.24429 0.65938 4.67663 H 2.11242 0.27049 5.26624 H 0.30849 0.26842 5.15343 C -1.19482 0.27908 3.07407 C -1.19483 2.56514 3.07401 O -1.92988 1.42211 3.40408 O -1.73337 3.63082 3.32383 O -1.73334 -0.7866 3.32395 C 2.55945 2.09417 2.6107 H 3.35017 2.73826 2.21721 C 2.55935 0.75011 2.61043 H 3.34981 0.10601 2.21643 ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.64069 0.06376 -0.1231 C 2.04352 -0.7934 0.92565 C 2.04349 1.7855 0.92572 C 0.64071 1.61308 -0.1231 H 0.67208 -0.34305 -1.16718 H 0.67213 2.01988 -1.16719 H 2.07102 2.90321 0.91141 H 2.07108 -1.9111 0.91128 C 1.94831 1.25874 2.36447 H 2.81637 1.64771 2.95414 H 1.01244 1.64958 2.84121 C 1.94842 -0.26668 2.36444 H 2.81655 -0.65557 2.95404 H 1.01261 -0.65763 2.84123 C -0.68274 -0.3046 0.506 C -0.68275 1.98146 0.50593 O -1.4178 0.83843 0.83601 O -1.22129 3.04714 0.75576 O -1.22126 -1.37028 0.75587 C 3.26358 1.16811 0.29851 H 4.0543 1.81221 -0.09498 C 3.26348 -0.17594 0.29824 H 4.05393 -0.82005 -0.09576 Add virtual bond connecting atoms C4 and C3 Dist= 3.33D+00. Iteration 1 RMS(Cart)= 0.04940892 RMS(Int)= 0.24201068 Iteration 2 RMS(Cart)= 0.02239243 RMS(Int)= 0.24183402 Iteration 3 RMS(Cart)= 0.00019468 RMS(Int)= 0.24189790 Iteration 4 RMS(Cart)= 0.00004314 RMS(Int)= 0.24191628 Iteration 5 RMS(Cart)= 0.00001246 RMS(Int)= 0.24192159 Iteration 6 RMS(Cart)= 0.00000360 RMS(Int)= 0.24192313 Iteration 7 RMS(Cart)= 0.00000104 RMS(Int)= 0.24192358 Iteration 8 RMS(Cart)= 0.00000030 RMS(Int)= 0.24192370 Iteration 1 RMS(Cart)= 0.00000009 RMS(Int)= 0.24192374 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.24192375 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.24192376 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.24192376 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.24192376 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.24192376 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.24192376 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.24192376 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.24192376 Var Old X New X DQ Goal DQ Act. Rel. Err. Overall 1 2.9028 3.2836 0.3911 0.3808 0.9736 2 2.9278 2.9304 0.0000 0.0026 3 2.1183 2.1183 0.0000 0.0000 4 2.8553 2.8535 0.0000 -0.0017 5 2.1130 2.1130 0.0000 0.0000 6 2.9010 2.8969 0.0000 -0.0041 7 2.8429 2.8392 0.0000 -0.0037 8 2.9028 3.1287 0.2115 0.2258 1.0677 9 2.1130 2.1130 0.0000 0.0000 10 2.9009 2.9005 0.0000 -0.0004 11 2.8429 2.8474 0.0000 0.0045 12 2.1183 2.1183 0.0000 0.0000 13 2.8553 2.8555 0.0000 0.0002 14 2.1149 2.1149 0.0000 0.0000 15 2.1178 2.1178 0.0000 0.0000 16 2.8826 2.8759 0.0000 -0.0067 17 2.1149 2.1149 0.0000 0.0000 18 2.1178 2.1178 0.0000 0.0000 19 2.6427 2.6446 0.0000 0.0019 20 2.3052 2.3052 0.0000 0.0000 21 2.6428 2.6459 0.0000 0.0031 22 2.3052 2.3052 0.0000 0.0000 23 2.0657 2.0657 0.0000 0.0000 24 2.5399 2.5409 0.0000 0.0010 25 2.0657 2.0657 0.0000 0.0000 26 1.9125 1.9551 0.0567 0.0426 0.7515 27 1.9146 1.9098 -0.0084 -0.0048 28 1.9755 1.9322 -0.0505 -0.0433 0.8577 29 1.9422 1.9438 0.0000 0.0016 30 1.8171 1.8210 0.0000 0.0039 31 1.9006 1.8999 0.0000 -0.0007 32 1.9260 1.9586 0.0559 0.0326 0.5833 33 1.8965 1.8860 -0.0059 -0.0105 34 1.8612 1.8311 -0.0554 -0.0302 0.5450 35 1.9354 1.9330 0.0000 -0.0024 36 1.9659 1.9667 0.0000 0.0008 37 1.8758 1.8833 0.0000 0.0075 38 1.9260 1.8045 -0.1225 -0.1215 0.9919 39 1.8965 1.9722 0.0849 0.0757 0.8915 40 1.8613 1.9093 0.0377 0.0479 1.2733 41 1.9353 1.9332 0.0000 -0.0022 42 1.9659 1.9636 0.0000 -0.0024 43 1.8757 1.8821 0.0000 0.0064 44 1.9125 1.7921 -0.1218 -0.1205 0.9892 45 1.9422 1.9386 0.0000 -0.0036 46 1.8171 1.8149 0.0000 -0.0021 47 1.9146 2.0048 0.0883 0.0902 1.0220 48 1.9755 1.9981 0.0178 0.0226 1.2718 49 1.9006 1.9030 0.0000 0.0024 50 1.9034 1.9124 0.0000 0.0090 51 1.9080 1.9038 0.0000 -0.0042 52 1.9210 1.9131 0.0000 -0.0080 53 1.8780 1.8767 0.0000 -0.0013 54 1.9257 1.9276 0.0000 0.0019 55 1.9271 1.9298 0.0000 0.0027 56 1.9211 1.9228 0.0000 0.0018 57 1.9034 1.8835 0.0000 -0.0199 58 1.9079 1.9033 0.0000 -0.0046 59 1.9257 1.9822 0.0000 0.0564 60 1.9271 1.9261 0.0000 -0.0009 61 1.8780 1.8429 0.0000 -0.0351 62 1.9384 1.9351 0.0000 -0.0033 63 2.3253 2.3269 0.0000 0.0016 64 2.0193 2.0210 0.0000 0.0017 65 1.9384 1.9380 0.0000 -0.0004 66 2.3253 2.3255 0.0000 0.0002 67 2.0193 2.0195 0.0000 0.0002 68 1.9135 1.9154 0.0000 0.0019 69 2.0885 2.0891 0.0000 0.0006 70 1.9937 1.9924 0.0000 -0.0013 71 2.2009 2.2016 0.0000 0.0007 72 1.9937 1.9847 0.0000 -0.0090 73 2.0885 2.0930 0.0000 0.0045 74 2.2009 2.2054 0.0000 0.0045 75 -3.1157 -3.1185 0.0011 -0.0028 76 1.0420 1.0285 -0.0331 -0.0135 0.4095 77 -0.9752 -0.9774 -0.0046 -0.0022 78 -0.9787 -0.9539 0.0352 0.0248 0.7042 79 -3.1041 -3.0902 0.0010 0.0140 80 1.1618 1.1872 0.0294 0.0254 0.8619 81 1.1479 1.1401 -0.0011 -0.0077 82 -0.9776 -0.9961 -0.0352 -0.0185 0.5256 83 -2.9948 -3.0020 -0.0068 -0.0071 84 -0.0001 -0.0055 0.0000 -0.0054 85 2.1205 2.1460 0.0311 0.0255 0.8211 86 -2.1181 -2.0927 0.0311 0.0254 0.8178 87 -2.1206 -2.1509 -0.0311 -0.0303 0.9750 88 0.0000 0.0006 0.0000 0.0006 89 2.0445 2.0451 0.0000 0.0005 90 2.1180 2.0855 -0.0311 -0.0325 1.0464 91 -2.0446 -2.0462 0.0000 -0.0016 92 0.0000 -0.0018 0.0000 -0.0017 93 2.0890 2.1217 0.0410 0.0327 0.7971 94 -1.0722 -1.0376 0.0410 0.0346 0.8431 95 0.0134 0.0154 0.0000 0.0020 96 3.1354 3.1392 0.0000 0.0038 97 -2.0598 -2.0615 0.0000 -0.0017 98 1.0622 1.0624 0.0000 0.0002 99 -1.0472 -1.0067 0.0666 0.0405 0.6085 100 3.1211 3.1035 -3.0750 -0.0176 0.0057 101 1.0722 1.1098 0.0666 0.0375 0.5631 102 3.1162 3.1247 0.0000 0.0084 103 1.0014 0.9516 0.0000 -0.0497 104 -1.0475 -1.0421 0.0000 0.0054 105 0.9606 0.9645 0.0000 0.0039 106 -1.1543 -1.2085 0.0000 -0.0542 107 3.0800 3.0810 0.0000 0.0009 108 1.0264 0.9985 -0.0319 -0.0279 0.8732 109 -2.1271 -2.1515 -0.0319 -0.0243 0.7611 110 -3.1415 3.1344 0.0000 6.2759 111 -0.0119 -0.0156 0.0000 -0.0037 112 -1.0047 -1.0092 0.0000 -0.0046 113 2.1250 2.1240 0.0000 -0.0010 114 3.1158 3.1177 0.0003 0.0019 115 0.9787 1.0112 0.0350 0.0324 0.9261 116 -1.1478 -1.2107 -0.0627 -0.0629 1.0026 117 -1.0420 -1.0747 -0.0337 -0.0327 0.9698 118 3.1042 3.1020 0.0009 -0.0022 119 0.9776 0.8802 -0.0968 -0.0975 1.0074 120 0.9752 1.0223 0.0479 0.0470 0.9828 121 -1.1618 -1.0843 0.0825 0.0776 0.9396 122 2.9948 2.9771 -0.0152 -0.0177 1.1685 123 -3.1210 -3.0169 0.1010 0.1041 1.0308 124 -1.0722 -0.9668 0.1010 0.1054 1.0432 125 1.0473 1.1484 0.1010 0.1010 1.0004 126 -1.0013 -1.0017 0.0000 -0.0004 127 1.0476 1.0484 0.0000 0.0008 128 -3.1161 -3.1196 0.0000 -0.0035 129 1.1543 1.1538 0.0000 -0.0004 130 -3.0800 -3.0792 0.0000 0.0008 131 -0.9605 -0.9641 0.0000 -0.0035 132 2.1276 2.0076 -0.1266 -0.1200 0.9486 133 -1.0259 -1.1461 -0.1266 -0.1202 0.9497 134 0.0123 0.0126 0.0000 0.0003 135 -3.1412 -3.1411 0.0000 0.0002 136 -2.1245 -2.1244 0.0000 0.0001 137 1.0052 1.0052 0.0000 0.0000 138 -0.0134 -0.0123 0.0000 0.0010 139 -3.1353 -3.1335 0.0000 0.0019 140 -2.0889 -1.9535 0.1363 0.1354 0.9936 141 1.0723 1.2086 0.1363 0.1363 1.0000 142 2.0599 2.0567 0.0000 -0.0031 143 -1.0621 -1.0644 0.0000 -0.0023 144 -0.0001 0.0040 0.0000 0.0041 145 2.1013 2.1191 0.0000 0.0178 146 -2.1081 -2.0987 0.0000 0.0094 147 -2.1015 -2.1047 0.0000 -0.0032 148 0.0000 0.0104 0.0000 0.0105 149 2.0737 2.0758 0.0000 0.0021 150 2.1079 2.1034 0.0000 -0.0045 151 -2.0738 -2.0647 0.0000 0.0092 152 -0.0001 0.0007 0.0000 0.0007 153 -0.0226 -0.0240 0.0000 -0.0014 154 3.1349 3.1320 0.0000 -0.0029 155 0.0225 0.0228 0.0000 0.0002 156 -3.1349 -3.1354 0.0000 -0.0005 157 -0.0004 0.0049 0.0000 0.0053 158 -3.1291 -3.1276 0.0000 0.0015 159 3.1284 3.1335 0.0000 0.0051 160 -0.0003 0.0010 0.0000 0.0013 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.7376 1.5361 1.95 calculate D2E/DX2 analyti! ! R2 R(1,4) 1.5507 1.5493 1.5493 calculate D2E/DX2 analyti! ! R3 R(1,5) 1.121 1.121 1.121 calculate D2E/DX2 analyti! ! R4 R(1,15) 1.51 1.5109 1.5109 calculate D2E/DX2 analyti! ! R5 R(2,8) 1.1181 1.1181 1.1181 calculate D2E/DX2 analyti! ! R6 R(2,12) 1.533 1.5351 1.5351 calculate D2E/DX2 analyti! ! R7 R(2,22) 1.5024 1.5044 1.5044 calculate D2E/DX2 analyti! ! R8 R(3,4) 1.6556 1.5361 1.76 calculate D2E/DX2 analyti! ! R9 R(3,7) 1.1181 1.1181 1.1181 calculate D2E/DX2 analyti! ! R10 R(3,9) 1.5349 1.5351 1.5351 calculate D2E/DX2 analyti! ! R11 R(3,20) 1.5068 1.5044 1.5044 calculate D2E/DX2 analyti! ! R12 R(4,6) 1.121 1.121 1.121 calculate D2E/DX2 analyti! ! R13 R(4,16) 1.5111 1.5109 1.5109 calculate D2E/DX2 analyti! ! R14 R(9,10) 1.1192 1.1192 1.1192 calculate D2E/DX2 analyti! ! R15 R(9,11) 1.1207 1.1207 1.1207 calculate D2E/DX2 analyti! ! R16 R(9,12) 1.5219 1.5254 1.5254 calculate D2E/DX2 analyti! ! R17 R(12,13) 1.1192 1.1192 1.1192 calculate D2E/DX2 analyti! ! R18 R(12,14) 1.1207 1.1207 1.1207 calculate D2E/DX2 analyti! ! R19 R(15,17) 1.3995 1.3985 1.3985 calculate D2E/DX2 analyti! ! R20 R(15,19) 1.2199 1.2199 1.2199 calculate D2E/DX2 analyti! ! R21 R(16,17) 1.4002 1.3985 1.3985 calculate D2E/DX2 analyti! ! R22 R(16,18) 1.2199 1.2199 1.2199 calculate D2E/DX2 analyti! ! R23 R(20,21) 1.0931 1.0931 1.0931 calculate D2E/DX2 analyti! ! R24 R(20,22) 1.3446 1.3441 1.3441 calculate D2E/DX2 analyti! ! R25 R(22,23) 1.0931 1.0931 1.0931 calculate D2E/DX2 analyti! ! A1 A(2,1,4) 112.0207 109.5796 116.0759 calculate D2E/DX2 analyti! ! A2 A(2,1,5) 109.4252 109.6976 108.739 calculate D2E/DX2 analyti! ! A3 A(2,1,15) 110.7071 113.1907 107.3995 calculate D2E/DX2 analyti! ! A4 A(4,1,5) 111.3727 111.2786 111.2786 calculate D2E/DX2 analyti! ! A5 A(4,1,15) 104.3337 104.1114 104.1114 calculate D2E/DX2 analyti! ! A6 A(5,1,15) 108.8579 108.8961 108.8961 calculate D2E/DX2 analyti! ! A7 A(1,2,8) 112.2203 110.3522 116.7578 calculate D2E/DX2 analyti! ! A8 A(1,2,12) 108.0599 108.6598 107.9797 calculate D2E/DX2 analyti! ! A9 A(1,2,22) 104.9115 106.6415 100.2926 calculate D2E/DX2 analyti! ! A10 A(8,2,12) 110.7519 110.8883 110.8883 calculate D2E/DX2 analyti! ! A11 A(8,2,22) 112.6846 112.6393 112.6393 calculate D2E/DX2 analyti! ! A12 A(12,2,22) 107.9038 107.4751 107.4751 calculate D2E/DX2 analyti! ! A13 A(4,3,7) 103.3892 110.3529 96.3113 calculate D2E/DX2 analyti! ! A14 A(4,3,9) 112.9971 108.6592 118.3913 calculate D2E/DX2 analyti! ! A15 A(4,3,20) 109.3947 106.6474 110.9626 calculate D2E/DX2 analyti! ! A16 A(7,3,9) 110.7626 110.8872 110.8872 calculate D2E/DX2 analyti! ! A17 A(7,3,20) 112.5039 112.6393 112.6393 calculate D2E/DX2 analyti! ! A18 A(9,3,20) 107.8372 107.4703 107.4703 calculate D2E/DX2 analyti! ! A19 A(1,4,3) 102.6774 109.5808 95.6226 calculate D2E/DX2 analyti! ! A20 A(1,4,6) 111.0735 111.2785 111.2785 calculate D2E/DX2 analyti! ! A21 A(1,4,16) 103.9877 104.1107 104.1107 calculate D2E/DX2 analyti! ! A22 A(3,4,6) 114.8667 109.6993 119.8121 calculate D2E/DX2 analyti! ! A23 A(3,4,16) 114.4831 113.189 115.224 calculate D2E/DX2 analyti! ! A24 A(6,4,16) 109.0332 108.8954 108.8954 calculate D2E/DX2 analyti! ! A25 A(3,9,10) 109.5704 109.0544 109.0544 calculate D2E/DX2 analyti! ! A26 A(3,9,11) 109.0784 109.3179 109.3179 calculate D2E/DX2 analyti! ! A27 A(3,9,12) 109.6107 110.0669 110.0669 calculate D2E/DX2 analyti! ! A28 A(10,9,11) 107.5285 107.6007 107.6007 calculate D2E/DX2 analyti! ! A29 A(10,9,12) 110.4448 110.3353 110.3353 calculate D2E/DX2 analyti! ! A30 A(11,9,12) 110.5695 110.4151 110.4151 calculate D2E/DX2 analyti! ! A31 A(2,12,9) 110.1684 110.0681 110.0681 calculate D2E/DX2 analyti! ! A32 A(2,12,13) 107.918 109.0559 109.0559 calculate D2E/DX2 analyti! ! A33 A(2,12,14) 109.0518 109.3167 109.3167 calculate D2E/DX2 analyti! ! A34 A(9,12,13) 113.5701 110.3358 110.3358 calculate D2E/DX2 analyti! ! A35 A(9,12,14) 110.3597 110.4136 110.4136 calculate D2E/DX2 analyti! ! A36 A(13,12,14) 105.5884 107.6002 107.6002 calculate D2E/DX2 analyti! ! A37 A(1,15,17) 110.8748 111.0619 111.0619 calculate D2E/DX2 analyti! ! A38 A(1,15,19) 133.3227 133.2301 133.2301 calculate D2E/DX2 analyti! ! A39 A(17,15,19) 115.7957 115.6997 115.6997 calculate D2E/DX2 analyti! ! A40 A(4,16,17) 111.0403 111.0621 111.0621 calculate D2E/DX2 analyti! ! A41 A(4,16,18) 133.2419 133.231 133.231 calculate D2E/DX2 analyti! ! A42 A(17,16,18) 115.7088 115.6986 115.6986 calculate D2E/DX2 analyti! ! A43 A(15,17,16) 109.7461 109.6377 109.6377 calculate D2E/DX2 analyti! ! A44 A(3,20,21) 119.6983 119.6644 119.6644 calculate D2E/DX2 analyti! ! A45 A(3,20,22) 114.1566 114.2308 114.2308 calculate D2E/DX2 analyti! ! A46 A(21,20,22) 126.141 126.1008 126.1008 calculate D2E/DX2 analyti! ! A47 A(2,22,20) 113.7174 114.2307 114.2307 calculate D2E/DX2 analyti! ! A48 A(2,22,23) 119.92 119.6614 119.6614 calculate D2E/DX2 analyti! ! A49 A(20,22,23) 126.3605 126.1038 126.1038 calculate D2E/DX2 analyti! ! D1 D(4,1,2,8) -178.6753 -178.5171 -178.3918 calculate D2E/DX2 analyti! ! D2 D(4,1,2,12) 58.9276 59.7031 55.9154 calculate D2E/DX2 analyti! ! D3 D(4,1,2,22) -55.9987 -55.8755 -56.4062 calculate D2E/DX2 analyti! ! D4 D(5,1,2,8) -54.6563 -56.0748 -52.0459 calculate D2E/DX2 analyti! ! D5 D(5,1,2,12) -177.0534 -177.8547 -177.7387 calculate D2E/DX2 analyti! ! D6 D(5,1,2,22) 68.0203 66.5668 69.9396 calculate D2E/DX2 analyti! ! D7 D(15,1,2,8) 65.3243 65.7679 65.6441 calculate D2E/DX2 analyti! ! D8 D(15,1,2,12) -57.0728 -56.0119 -60.0487 calculate D2E/DX2 analyti! ! D9 D(15,1,2,22) -171.9991 -171.5904 -172.3704 calculate D2E/DX2 analyti! ! D10 D(2,1,4,3) -0.3129 -0.0041 -0.0034 calculate D2E/DX2 analyti! ! D11 D(2,1,4,6) 122.9573 121.4945 125.0577 calculate D2E/DX2 analyti! ! D12 D(2,1,4,16) -119.9032 -121.3603 -117.7971 calculate D2E/DX2 analyti! ! D13 D(5,1,4,3) -123.2364 -121.4998 -125.0623 calculate D2E/DX2 analyti! ! D14 D(5,1,4,6) 0.0338 -0.0012 -0.0012 calculate D2E/DX2 analyti! ! D15 D(5,1,4,16) 117.1732 117.144 117.144 calculate D2E/DX2 analyti! ! D16 D(15,1,4,3) 119.4899 121.3537 117.7913 calculate D2E/DX2 analyti! ! D17 D(15,1,4,6) -117.24 -117.1476 -117.1476 calculate D2E/DX2 analyti! ! D18 D(15,1,4,16) -0.1005 -0.0024 -0.0024 calculate D2E/DX2 analyti! ! D19 D(2,1,15,17) 121.5657 119.6912 124.3942 calculate D2E/DX2 analyti! ! D20 D(2,1,15,19) -59.4514 -61.4339 -56.7309 calculate D2E/DX2 analyti! ! D21 D(4,1,15,17) 0.8816 0.7694 0.7694 calculate D2E/DX2 analyti! ! D22 D(4,1,15,19) 179.8645 179.6442 179.6442 calculate D2E/DX2 analyti! ! D23 D(5,1,15,17) -118.1147 -118.0181 -118.0181 calculate D2E/DX2 analyti! ! D24 D(5,1,15,19) 60.8682 60.8568 60.8568 calculate D2E/DX2 analyti! ! D25 D(1,2,12,9) -57.6779 -60.0005 -52.3668 calculate D2E/DX2 analyti! ! D26 D(1,2,12,13) 177.8178 178.8266 -173.5397 calculate D2E/DX2 analyti! ! D27 D(1,2,12,14) 63.5848 61.4354 69.069 calculate D2E/DX2 analyti! ! D28 D(8,2,12,9) 179.0296 178.5475 178.5475 calculate D2E/DX2 analyti! ! D29 D(8,2,12,13) 54.5254 57.3745 57.3745 calculate D2E/DX2 analyti! ! D30 D(8,2,12,14) -59.7077 -60.0167 -60.0167 calculate D2E/DX2 analyti! ! D31 D(22,2,12,9) 55.2629 55.0371 55.0371 calculate D2E/DX2 analyti! ! D32 D(22,2,12,13) -69.2413 -66.1358 -66.1358 calculate D2E/DX2 analyti! ! D33 D(22,2,12,14) 176.5256 176.4729 176.4729 calculate D2E/DX2 analyti! ! D34 D(1,2,22,20) 57.21 58.8084 55.1474 calculate D2E/DX2 analyti! ! D35 D(1,2,22,23) -123.2698 -121.8766 -125.5376 calculate D2E/DX2 analyti! ! D36 D(8,2,22,20) 179.5858 -179.9961 -179.9961 calculate D2E/DX2 analyti! ! D37 D(8,2,22,23) -0.8941 -0.681 -0.681 calculate D2E/DX2 analyti! ! D38 D(12,2,22,20) -57.825 -57.5634 -57.5634 calculate D2E/DX2 analyti! ! D39 D(12,2,22,23) 121.6952 121.7516 121.7516 calculate D2E/DX2 analyti! ! D40 D(7,3,4,1) 178.631 178.5219 178.5598 calculate D2E/DX2 analyti! ! D41 D(7,3,4,6) 57.936 56.0778 60.0907 calculate D2E/DX2 analyti! ! D42 D(7,3,4,16) -69.3653 -65.7641 -72.9482 calculate D2E/DX2 analyti! ! D43 D(9,3,4,1) -61.5746 -59.6996 -63.5663 calculate D2E/DX2 analyti! ! D44 D(9,3,4,6) 177.7304 177.8563 177.9646 calculate D2E/DX2 analyti! ! D45 D(9,3,4,16) 50.4291 56.0144 44.9257 calculate D2E/DX2 analyti! ! D46 D(20,3,4,1) 58.5708 55.876 61.3598 calculate D2E/DX2 analyti! ! D47 D(20,3,4,6) -62.1242 -66.5681 -57.1092 calculate D2E/DX2 analyti! ! D48 D(20,3,4,16) 170.5745 171.59 169.8518 calculate D2E/DX2 analyti! ! D49 D(4,3,9,10) -172.8567 -178.8223 -167.2478 calculate D2E/DX2 analyti! ! D50 D(4,3,9,11) -55.3936 -61.4306 -49.8561 calculate D2E/DX2 analyti! ! D51 D(4,3,9,12) 65.7968 60.0071 71.5816 calculate D2E/DX2 analyti! ! D52 D(7,3,9,10) -57.3934 -57.3704 -57.3704 calculate D2E/DX2 analyti! ! D53 D(7,3,9,11) 60.0697 60.0213 60.0213 calculate D2E/DX2 analyti! ! D54 D(7,3,9,12) -178.7399 -178.541 -178.541 calculate D2E/DX2 analyti! ! D55 D(20,3,9,10) 66.1104 66.1361 66.1361 calculate D2E/DX2 analyti! ! D56 D(20,3,9,11) -176.4265 -176.4723 -176.4723 calculate D2E/DX2 analyti! ! D57 D(20,3,9,12) -55.2361 -55.0345 -55.0345 calculate D2E/DX2 analyti! ! D58 D(4,3,20,21) 115.027 121.9051 107.4031 calculate D2E/DX2 analyti! ! D59 D(4,3,20,22) -65.6647 -58.7785 -73.2806 calculate D2E/DX2 analyti! ! D60 D(7,3,20,21) 0.7227 0.7047 0.7047 calculate D2E/DX2 analyti! ! D61 D(7,3,20,22) -179.969 -179.979 -179.979 calculate D2E/DX2 analyti! ! D62 D(9,3,20,21) -121.7165 -121.7232 -121.7232 calculate D2E/DX2 analyti! ! D63 D(9,3,20,22) 57.5918 57.5931 57.5931 calculate D2E/DX2 analyti! ! D64 D(1,4,16,17) -0.7076 -0.7651 -0.7651 calculate D2E/DX2 analyti! ! D65 D(1,4,16,18) -179.5345 -179.6423 -179.6423 calculate D2E/DX2 analyti! ! D66 D(3,4,16,17) -111.9273 -119.6873 -104.0676 calculate D2E/DX2 analyti! ! D67 D(3,4,16,18) 69.2458 61.4356 77.0552 calculate D2E/DX2 analyti! ! D68 D(6,4,16,17) 117.8419 118.0215 118.0215 calculate D2E/DX2 analyti! ! D69 D(6,4,16,18) -60.985 -60.8556 -60.8556 calculate D2E/DX2 analyti! ! D70 D(3,9,12,2) 0.2305 -0.0057 -0.0057 calculate D2E/DX2 analyti! ! D71 D(3,9,12,13) 121.417 120.3982 120.3982 calculate D2E/DX2 analyti! ! D72 D(3,9,12,14) -120.2485 -120.7848 -120.7848 calculate D2E/DX2 analyti! ! D73 D(10,9,12,2) -120.5879 -120.4068 -120.4068 calculate D2E/DX2 analyti! ! D74 D(10,9,12,13) 0.5987 -0.0028 -0.0028 calculate D2E/DX2 analyti! ! D75 D(10,9,12,14) 118.9332 118.8142 118.8142 calculate D2E/DX2 analyti! ! D76 D(11,9,12,2) 120.5169 120.775 120.775 calculate D2E/DX2 analyti! ! D77 D(11,9,12,13) -118.2966 -118.821 -118.821 calculate D2E/DX2 analyti! ! D78 D(11,9,12,14) 0.0379 -0.004 -0.004 calculate D2E/DX2 analyti! ! D79 D(1,15,17,16) -1.3729 -1.2924 -1.2924 calculate D2E/DX2 analyti! ! D80 D(19,15,17,16) 179.4489 179.6174 179.6174 calculate D2E/DX2 analyti! ! D81 D(4,16,17,15) 1.3048 1.2907 1.2907 calculate D2E/DX2 analyti! ! D82 D(18,16,17,15) -179.6436 -179.6172 -179.6172 calculate D2E/DX2 analyti! ! D83 D(3,20,22,2) 0.2828 -0.0208 -0.0208 calculate D2E/DX2 analyti! ! D84 D(3,20,22,23) -179.2008 -179.2841 -179.2841 calculate D2E/DX2 analyti! ! D85 D(21,20,22,2) 179.5388 179.244 179.244 calculate D2E/DX2 analyti! ! D86 D(21,20,22,23) 0.0552 -0.0193 -0.0193 calculate D2E/DX2 analyti! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 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 6 0 0.062640 0.711352 2.388037 2 6 0 1.417518 0.101244 3.288761 3 6 0 1.362321 2.666050 3.261289 4 6 0 0.030012 2.261532 2.365519 5 1 0 0.083827 0.288069 1.350264 6 1 0 0.033532 2.649528 1.313832 7 1 0 1.364884 3.783783 3.231281 8 1 0 1.457612 -1.016172 3.287276 9 6 0 1.287752 2.160776 4.708686 10 1 0 2.147612 2.573120 5.294468 11 1 0 0.344856 2.540018 5.180940 12 6 0 1.317306 0.639256 4.720703 13 1 0 2.168463 0.212818 5.309097 14 1 0 0.388034 0.235003 5.199174 15 6 0 -1.237560 0.319625 3.048471 16 6 0 -1.289785 2.608542 3.014372 17 8 0 -1.992008 1.452178 3.375113 18 8 0 -1.848873 3.664940 3.258422 19 8 0 -1.744643 -0.754401 3.326779 20 6 0 2.591863 2.069269 2.626859 21 1 0 3.362715 2.726603 2.216215 22 6 0 2.622763 0.725142 2.644239 23 1 0 3.421505 0.090133 2.252188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.737593 0.000000 3 C 2.504512 2.565546 0.000000 4 C 1.550687 2.728441 1.655623 0.000000 5 H 1.120978 2.360382 3.307773 2.219954 0.000000 6 H 2.216143 3.508491 2.357657 1.120981 2.362276 7 H 3.441908 3.683363 1.118139 2.201971 4.171253 8 H 2.395604 1.118137 3.683547 3.692022 2.709307 9 C 2.997856 2.504935 1.534868 2.661296 4.029326 10 H 4.032447 3.265895 2.181544 3.627680 5.003741 11 H 3.350219 3.267806 2.176276 2.846625 4.451235 12 C 2.649663 1.532957 2.497960 3.136207 3.606198 13 H 3.635330 2.158270 3.295714 4.175507 4.474789 14 H 2.869718 2.174260 3.258009 3.502086 3.861278 15 C 1.510015 2.674859 3.508615 2.417471 2.151969 16 C 2.412608 3.700178 2.664196 1.511056 3.168700 17 O 2.396815 3.668425 3.569028 2.400604 3.124781 18 O 3.624242 4.834268 3.362968 2.509390 4.333550 19 O 2.509172 3.276100 4.621363 3.628950 2.887328 20 C 2.880615 2.385440 1.506792 2.582314 3.330558 21 H 3.870563 3.438991 2.257748 3.368307 4.177012 22 C 2.572948 1.502422 2.395118 3.026638 2.882985 23 H 3.418529 2.256229 3.448749 4.028652 3.463053 6 7 8 9 10 6 H 0.000000 7 H 2.595312 0.000000 8 H 4.399982 4.801178 0.000000 9 C 3.651984 2.196094 3.484575 0.000000 10 H 4.507842 2.516965 4.169885 1.119164 0.000000 11 H 3.881165 2.527564 4.179794 1.120669 1.806631 12 C 4.158851 3.479755 2.194275 1.521854 2.181386 13 H 5.143699 4.208902 2.470524 2.220515 2.360440 14 H 4.588190 4.173810 2.522854 2.181439 2.927796 15 C 3.170661 4.336649 3.017506 3.538835 4.645658 16 C 2.155153 2.911273 4.556449 3.116872 4.125021 17 O 3.128153 4.089718 4.242682 3.610727 4.698605 18 O 2.890664 3.216069 5.731185 3.768844 4.616216 19 O 4.335965 5.502126 3.213180 4.427566 5.485786 20 C 2.933565 2.193253 3.353002 2.458269 2.750884 21 H 3.450174 2.477764 4.334162 3.292119 3.312956 22 C 3.489608 3.358893 2.191632 2.846971 3.265656 23 H 4.348491 4.339512 2.480361 3.856792 4.128377 11 12 13 14 15 11 H 0.000000 12 C 2.184118 0.000000 13 H 2.959363 1.119163 0.000000 14 H 2.305492 1.120671 1.783958 0.000000 15 C 3.461446 3.070157 4.089357 2.697266 0.000000 16 C 2.714915 3.685997 4.792154 3.636224 2.289766 17 O 3.147275 3.663743 4.752455 3.236250 1.399486 18 O 3.126335 4.617111 5.679912 4.531527 3.407185 19 O 4.319388 3.641543 4.491937 3.005510 1.219885 20 C 3.434235 2.837889 3.289389 3.852039 4.231252 21 H 4.234605 3.848789 4.160683 4.894369 5.258206 22 C 3.862316 2.454241 2.751424 3.429569 3.902556 23 H 4.903599 3.289795 3.306034 4.231744 4.732190 16 17 18 19 20 16 C 0.000000 17 O 1.400153 0.000000 18 O 1.219884 2.220454 0.000000 19 O 3.407914 2.220927 4.421098 0.000000 20 C 3.938042 4.685356 4.760795 5.221905 0.000000 21 H 4.721944 5.624968 5.396974 6.279797 1.093129 22 C 4.358007 4.728517 5.386572 4.661453 1.344595 23 H 5.396254 5.694054 6.447374 5.343881 2.178454 21 22 23 21 H 0.000000 22 C 2.176369 0.000000 23 H 2.637371 1.093128 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 6 0 0.116550 0.699485 -0.894956 2 6 0 -1.311440 1.233600 -0.061414 3 6 0 -1.062317 -1.318976 0.004305 4 6 0 0.266600 -0.843555 -0.861167 5 1 0 0.100275 1.085404 -1.947283 6 1 0 0.329518 -1.265204 -1.897918 7 1 0 -0.979637 -2.434012 0.014057 8 1 0 -1.435492 2.344018 -0.104010 9 6 0 -1.077263 -0.761955 1.434453 10 1 0 -1.923814 -1.219281 2.006058 11 1 0 -0.125785 -1.052171 1.950557 12 6 0 -1.221720 0.752413 1.391295 13 1 0 -2.122856 1.131706 1.935921 14 1 0 -0.343040 1.242132 1.885259 15 6 0 1.359378 1.211098 -0.206642 16 6 0 1.584998 -1.066995 -0.157467 17 8 0 2.184942 0.150968 0.184676 18 8 0 2.213067 -2.068902 0.142243 19 8 0 1.773976 2.329363 0.049703 20 6 0 -2.310092 -0.839255 -0.690927 21 1 0 -3.014242 -1.566820 -1.102938 22 6 0 -2.442721 0.498411 -0.722454 23 1 0 -3.272643 1.057179 -1.162835 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2812438 0.8477760 0.6482087 Standard basis: 6-31G(d,p) (6D, 7F) There are 245 symmetry adapted cartesian basis functions of A symmetry. There are 245 symmetry adapted basis functions of A symmetry. 245 basis functions, 434 primitive gaussians, 245 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 820.6331316905 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 245 RedAO= T EigKep= 7.69D-04 NBF= 245 NBsUse= 245 1.00D-06 EigRej= -1.00D+00 NBFU= 245 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.741154425 A.U. after 15 cycles NFock= 15 Conv=0.44D-08 -V/T= 2.0101 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 245 NBasis= 245 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 245 NOA= 47 NOB= 47 NVA= 198 NVB= 198 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.29D-14 1.39D-09 XBig12= 1.91D-01 8.45D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.29D-14 1.39D-09 XBig12= 1.51D-02 3.79D-02. 66 vectors produced by pass 2 Test12= 1.29D-14 1.39D-09 XBig12= 1.21D-04 1.67D-03. 66 vectors produced by pass 3 Test12= 1.29D-14 1.39D-09 XBig12= 1.70D-06 2.39D-04. 66 vectors produced by pass 4 Test12= 1.29D-14 1.39D-09 XBig12= 6.22D-09 1.89D-05. 59 vectors produced by pass 5 Test12= 1.29D-14 1.39D-09 XBig12= 8.76D-12 4.91D-07. 13 vectors produced by pass 6 Test12= 1.29D-14 1.39D-09 XBig12= 9.21D-15 1.10D-08. InvSVY: IOpt=1 It= 1 EMax= 8.33D-16 Solved reduced A of dimension 402 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.21451 -19.15667 -19.15306 -10.33689 -10.33321 Alpha occ. eigenvalues -- -10.24480 -10.24296 -10.23455 -10.23115 -10.20931 Alpha occ. eigenvalues -- -10.20785 -10.20698 -10.20681 -1.13070 -1.05639 Alpha occ. eigenvalues -- -1.01403 -0.88797 -0.80617 -0.76953 -0.76336 Alpha occ. eigenvalues -- -0.69008 -0.63089 -0.62581 -0.60891 -0.56687 Alpha occ. eigenvalues -- -0.53568 -0.51446 -0.50573 -0.47826 -0.46111 Alpha occ. eigenvalues -- -0.45915 -0.43633 -0.43130 -0.42764 -0.41567 Alpha occ. eigenvalues -- -0.40909 -0.40702 -0.39988 -0.37665 -0.37091 Alpha occ. eigenvalues -- -0.33640 -0.33508 -0.31788 -0.31246 -0.30173 Alpha occ. eigenvalues -- -0.27045 -0.26735 Alpha virt. eigenvalues -- -0.03958 -0.01948 -0.00263 0.05529 0.08134 Alpha virt. eigenvalues -- 0.10029 0.10842 0.11319 0.12123 0.13641 Alpha virt. eigenvalues -- 0.14581 0.15373 0.16479 0.16813 0.17916 Alpha virt. eigenvalues -- 0.18895 0.20066 0.20138 0.21404 0.24177 Alpha virt. eigenvalues -- 0.24602 0.26062 0.31759 0.32546 0.33109 Alpha virt. eigenvalues -- 0.35786 0.38750 0.40768 0.44826 0.45962 Alpha virt. eigenvalues -- 0.49160 0.51509 0.53276 0.54547 0.56006 Alpha virt. eigenvalues -- 0.57216 0.57244 0.58938 0.59326 0.60964 Alpha virt. eigenvalues -- 0.61451 0.62118 0.62950 0.65308 0.66871 Alpha virt. eigenvalues -- 0.68482 0.69039 0.69388 0.74061 0.74973 Alpha virt. eigenvalues -- 0.76699 0.77182 0.78642 0.78809 0.80639 Alpha virt. eigenvalues -- 0.81163 0.82030 0.82201 0.82457 0.83302 Alpha virt. eigenvalues -- 0.83917 0.84523 0.87151 0.87923 0.90795 Alpha virt. eigenvalues -- 0.93416 0.95433 0.96741 0.98650 0.99200 Alpha virt. eigenvalues -- 1.03230 1.04084 1.05081 1.06780 1.10151 Alpha virt. eigenvalues -- 1.10664 1.13832 1.15414 1.18486 1.22643 Alpha virt. eigenvalues -- 1.24919 1.31996 1.32253 1.38537 1.38747 Alpha virt. eigenvalues -- 1.39856 1.42240 1.47255 1.47991 1.49633 Alpha virt. eigenvalues -- 1.53209 1.55863 1.58777 1.61213 1.62797 Alpha virt. eigenvalues -- 1.63864 1.66162 1.68874 1.70254 1.71047 Alpha virt. eigenvalues -- 1.72377 1.74274 1.74932 1.76253 1.81571 Alpha virt. eigenvalues -- 1.81805 1.82893 1.83419 1.84980 1.85958 Alpha virt. eigenvalues -- 1.87637 1.89008 1.90635 1.91400 1.92775 Alpha virt. eigenvalues -- 1.94397 1.95353 1.96688 1.98212 1.99460 Alpha virt. eigenvalues -- 2.01739 2.02459 2.03191 2.05433 2.07728 Alpha virt. eigenvalues -- 2.08836 2.17853 2.18439 2.20493 2.22313 Alpha virt. eigenvalues -- 2.23764 2.25534 2.27256 2.28204 2.30124 Alpha virt. eigenvalues -- 2.35456 2.36290 2.37007 2.37979 2.42020 Alpha virt. eigenvalues -- 2.43364 2.43897 2.45492 2.46404 2.49923 Alpha virt. eigenvalues -- 2.51545 2.52817 2.54044 2.54481 2.56179 Alpha virt. eigenvalues -- 2.57091 2.59093 2.61227 2.62986 2.65690 Alpha virt. eigenvalues -- 2.67096 2.68545 2.70717 2.70900 2.72789 Alpha virt. eigenvalues -- 2.73585 2.75165 2.75975 2.78132 2.79185 Alpha virt. eigenvalues -- 2.80206 2.82943 2.86779 2.95609 2.97154 Alpha virt. eigenvalues -- 2.97815 3.00433 3.11038 3.12774 3.18393 Alpha virt. eigenvalues -- 3.20234 3.22239 3.26991 3.27969 3.32558 Alpha virt. eigenvalues -- 3.35481 3.36486 3.37641 3.50658 3.65929 Alpha virt. eigenvalues -- 4.04958 4.10069 4.19197 4.21787 4.33339 Alpha virt. eigenvalues -- 4.45385 4.50941 4.55314 4.65499 4.69388 Alpha virt. eigenvalues -- 4.79389 4.92903 5.10407 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.395634 0.307941 -0.038560 0.240126 0.366814 -0.031173 2 C 0.307941 4.935776 -0.012565 -0.031692 -0.015836 0.001666 3 C -0.038560 -0.012565 4.934854 0.316709 0.002270 -0.015038 4 C 0.240126 -0.031692 0.316709 5.364571 -0.030400 0.374359 5 H 0.366814 -0.015836 0.002270 -0.030400 0.562202 -0.006941 6 H -0.031173 0.001666 -0.015038 0.374359 -0.006941 0.556389 7 H 0.005677 0.000159 0.377773 -0.044836 -0.000175 -0.003040 8 H -0.026309 0.379143 -0.000090 0.002826 -0.001491 -0.000057 9 C -0.021066 -0.045248 0.372424 -0.028675 0.000222 0.002807 10 H 0.000043 0.001834 -0.029299 0.004234 0.000008 -0.000072 11 H 0.002099 0.001573 -0.033766 -0.009391 -0.000015 0.000082 12 C -0.030750 0.370446 -0.045722 -0.014744 0.002509 -0.000075 13 H 0.004605 -0.033585 0.001939 -0.000017 -0.000090 0.000008 14 H -0.010245 -0.033115 0.001429 0.002147 0.000133 -0.000005 15 C 0.262366 -0.019423 0.000312 -0.036024 -0.028202 0.003404 16 C -0.037787 0.001047 -0.019466 0.260950 0.003252 -0.031494 17 O -0.085312 0.000336 -0.000147 -0.085496 0.001820 0.001850 18 O 0.002761 -0.000010 0.000611 -0.064795 -0.000034 -0.000785 19 O -0.066113 0.001597 -0.000005 0.002697 -0.001119 -0.000034 20 C -0.028024 -0.048987 0.383632 -0.035276 0.000701 -0.002744 21 H -0.000077 0.005108 -0.044754 0.002661 0.000019 0.000533 22 C -0.033555 0.379050 -0.049637 -0.016699 -0.003324 -0.000056 23 H 0.002767 -0.045946 0.005182 -0.000003 0.000422 -0.000006 7 8 9 10 11 12 1 C 0.005677 -0.026309 -0.021066 0.000043 0.002099 -0.030750 2 C 0.000159 0.379143 -0.045248 0.001834 0.001573 0.370446 3 C 0.377773 -0.000090 0.372424 -0.029299 -0.033766 -0.045722 4 C -0.044836 0.002826 -0.028675 0.004234 -0.009391 -0.014744 5 H -0.000175 -0.001491 0.000222 0.000008 -0.000015 0.002509 6 H -0.003040 -0.000057 0.002807 -0.000072 0.000082 -0.000075 7 H 0.625742 -0.000010 -0.037260 -0.004380 -0.001409 0.005799 8 H -0.000010 0.606324 0.005589 -0.000166 -0.000136 -0.037632 9 C -0.037260 0.005589 4.987195 0.381326 0.372834 0.340703 10 H -0.004380 -0.000166 0.381326 0.600558 -0.029979 -0.032969 11 H -0.001409 -0.000136 0.372834 -0.029979 0.605025 -0.034013 12 C 0.005799 -0.037632 0.340703 -0.032969 -0.034013 4.992396 13 H -0.000125 -0.002993 -0.029814 -0.011631 0.003905 0.379446 14 H -0.000169 -0.001995 -0.034352 0.004232 -0.010547 0.372791 15 C -0.000050 -0.000919 0.001691 -0.000023 -0.000515 -0.006897 16 C -0.001890 -0.000046 -0.006558 0.000059 0.008037 0.001447 17 O 0.000052 0.000035 0.001090 0.000014 -0.000271 0.000364 18 O 0.002371 0.000000 -0.001468 -0.000011 0.001188 0.000037 19 O 0.000001 0.001850 0.000007 -0.000001 -0.000013 -0.002107 20 C -0.031739 0.006529 -0.040472 -0.004141 0.004855 -0.032227 21 H -0.006791 -0.000125 0.003711 0.000610 -0.000187 -0.000124 22 C 0.006489 -0.034174 -0.031542 0.001688 0.001024 -0.040919 23 H -0.000112 -0.006063 -0.000153 -0.000009 0.000019 0.003591 13 14 15 16 17 18 1 C 0.004605 -0.010245 0.262366 -0.037787 -0.085312 0.002761 2 C -0.033585 -0.033115 -0.019423 0.001047 0.000336 -0.000010 3 C 0.001939 0.001429 0.000312 -0.019466 -0.000147 0.000611 4 C -0.000017 0.002147 -0.036024 0.260950 -0.085496 -0.064795 5 H -0.000090 0.000133 -0.028202 0.003252 0.001820 -0.000034 6 H 0.000008 -0.000005 0.003404 -0.031494 0.001850 -0.000785 7 H -0.000125 -0.000169 -0.000050 -0.001890 0.000052 0.002371 8 H -0.002993 -0.001995 -0.000919 -0.000046 0.000035 0.000000 9 C -0.029814 -0.034352 0.001691 -0.006558 0.001090 -0.001468 10 H -0.011631 0.004232 -0.000023 0.000059 0.000014 -0.000011 11 H 0.003905 -0.010547 -0.000515 0.008037 -0.000271 0.001188 12 C 0.379446 0.372791 -0.006897 0.001447 0.000364 0.000037 13 H 0.612448 -0.032987 0.000078 -0.000022 0.000006 0.000000 14 H -0.032987 0.606754 0.008045 -0.000601 -0.000372 -0.000004 15 C 0.000078 0.008045 4.429471 -0.017438 0.209330 0.000508 16 C -0.000022 -0.000601 -0.017438 4.427688 0.213570 0.592140 17 O 0.000006 -0.000372 0.209330 0.213570 8.329824 -0.079909 18 O 0.000000 -0.000004 0.000508 0.592140 -0.079909 7.992775 19 O -0.000008 0.002163 0.587441 0.000662 -0.079458 -0.000045 20 C 0.001714 0.001076 0.000999 0.002839 -0.000097 0.000030 21 H -0.000013 0.000019 0.000006 -0.000085 0.000000 0.000000 22 C -0.004807 0.004943 0.002956 0.000550 -0.000056 -0.000001 23 H 0.000641 -0.000195 -0.000088 0.000008 0.000000 0.000000 19 20 21 22 23 1 C -0.066113 -0.028024 -0.000077 -0.033555 0.002767 2 C 0.001597 -0.048987 0.005108 0.379050 -0.045946 3 C -0.000005 0.383632 -0.044754 -0.049637 0.005182 4 C 0.002697 -0.035276 0.002661 -0.016699 -0.000003 5 H -0.001119 0.000701 0.000019 -0.003324 0.000422 6 H -0.000034 -0.002744 0.000533 -0.000056 -0.000006 7 H 0.000001 -0.031739 -0.006791 0.006489 -0.000112 8 H 0.001850 0.006529 -0.000125 -0.034174 -0.006063 9 C 0.000007 -0.040472 0.003711 -0.031542 -0.000153 10 H -0.000001 -0.004141 0.000610 0.001688 -0.000009 11 H -0.000013 0.004855 -0.000187 0.001024 0.000019 12 C -0.002107 -0.032227 -0.000124 -0.040919 0.003591 13 H -0.000008 0.001714 -0.000013 -0.004807 0.000641 14 H 0.002163 0.001076 0.000019 0.004943 -0.000195 15 C 0.587441 0.000999 0.000006 0.002956 -0.000088 16 C 0.000662 0.002839 -0.000085 0.000550 0.000008 17 O -0.079458 -0.000097 0.000000 -0.000056 0.000000 18 O -0.000045 0.000030 0.000000 -0.000001 0.000000 19 O 8.004145 -0.000006 0.000000 0.000082 0.000000 20 C -0.000006 4.899561 0.381649 0.649449 -0.042749 21 H 0.000000 0.381649 0.606121 -0.042240 -0.005839 22 C 0.000082 0.649449 -0.042240 4.884523 0.379387 23 H 0.000000 -0.042749 -0.005839 0.379387 0.609617 Mulliken charges: 1 1 C -0.181864 2 C -0.099271 3 C -0.108088 4 C -0.173234 5 H 0.147256 6 H 0.150424 7 H 0.107921 8 H 0.109908 9 C -0.192993 10 H 0.118075 11 H 0.119602 12 C -0.191350 13 H 0.111302 14 H 0.120855 15 C 0.602972 16 C 0.603138 17 O -0.427174 18 O -0.445360 19 O -0.451737 20 C -0.066571 21 H 0.099796 22 C -0.053132 23 H 0.099527 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.034608 2 C 0.010637 3 C -0.000167 4 C -0.022810 9 C 0.044685 12 C 0.040807 15 C 0.602972 16 C 0.603138 17 O -0.427174 18 O -0.445360 19 O -0.451737 20 C 0.033225 22 C 0.046395 APT charges: 1 1 C -0.519564 2 C -0.643364 3 C -0.683986 4 C -0.452625 5 H 0.500302 6 H 0.514914 7 H 0.463656 8 H 0.528198 9 C -0.790295 10 H 0.582744 11 H 0.289278 12 C -0.800494 13 H 0.575558 14 H 0.302466 15 C -0.431523 16 C -0.470948 17 O -0.040015 18 O 0.459613 19 O 0.407115 20 C -0.590708 21 H 0.659145 22 C -0.528866 23 H 0.669397 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.019262 2 C -0.115166 3 C -0.220330 4 C 0.062289 9 C 0.081728 12 C 0.077531 15 C -0.431523 16 C -0.470948 17 O -0.040015 18 O 0.459613 19 O 0.407115 20 C 0.068438 22 C 0.140531 Electronic spatial extent (au): = 1898.1584 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.2985 Y= -0.4303 Z= -1.6472 Tot= 5.5653 Quadrupole moment (field-independent basis, Debye-Ang): XX= -82.5308 YY= -83.0644 ZZ= -69.7368 XY= -0.3625 XZ= -2.9255 YZ= 0.3624 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.0868 YY= -4.6204 ZZ= 8.7072 XY= -0.3625 XZ= -2.9255 YZ= 0.3624 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -14.7878 YYY= -4.7302 ZZZ= -0.9320 XYY= -27.2833 XXY= 5.0760 XXZ= -8.1851 XZZ= 8.6563 YZZ= 0.2205 YYZ= -3.9648 XYZ= 0.6333 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1303.1436 YYYY= -832.2394 ZZZZ= -372.2572 XXXY= 7.2010 XXXZ= 3.3045 YYYX= -5.0463 YYYZ= 2.4738 ZZZX= -6.1975 ZZZY= -0.5757 XXYY= -376.5407 XXZZ= -263.2155 YYZZ= -183.0681 XXYZ= 1.3935 YYXZ= -0.7573 ZZXY= -0.4989 N-N= 8.206331316905D+02 E-N=-3.068144997015D+03 KE= 6.066170356050D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 156.441 -7.278 196.669 9.189 0.900 122.700 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.016322716 -0.024268080 0.002655743 2 6 -0.022145340 -0.000244177 -0.025111443 3 6 -0.015110660 0.041888042 -0.024309639 4 6 0.030266878 -0.020414419 0.011983128 5 1 0.002490663 0.001404987 0.018458199 6 1 0.006739271 0.000648151 0.020002035 7 1 0.005183412 -0.014132012 0.003788938 8 1 -0.008049052 0.016900341 -0.004769371 9 6 -0.010228757 0.016436969 0.015147898 10 1 -0.012977080 -0.002110862 -0.010026138 11 1 0.014276193 -0.003606280 -0.003301293 12 6 -0.011475617 -0.026563845 0.017850920 13 1 -0.010361833 0.008241938 -0.007238780 14 1 0.012677724 0.003775648 -0.005204203 15 6 -0.038902630 -0.027530561 0.013912944 16 6 -0.041229985 0.024992820 0.018855121 17 8 0.027399507 0.002166264 -0.009699004 18 8 0.029905489 -0.017713245 -0.013159130 19 8 0.027861388 0.018609892 -0.012117255 20 6 0.000301292 -0.001213473 -0.005682775 21 1 -0.002088070 -0.005660397 0.000814394 22 6 0.000937788 0.002445453 -0.003397436 23 1 -0.001793296 0.005946846 0.000547146 ------------------------------------------------------------------- Cartesian Forces: Max 0.041888042 RMS 0.016553455 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.045702842 RMS 0.008391088 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 LST/QST climbing along tangent vector Eigenvalues --- 0.00208 0.00385 0.00550 0.01086 0.01342 Eigenvalues --- 0.01519 0.02011 0.02261 0.02484 0.02757 Eigenvalues --- 0.03061 0.03244 0.03497 0.03956 0.04096 Eigenvalues --- 0.04159 0.04189 0.04315 0.04504 0.04755 Eigenvalues --- 0.04866 0.05326 0.06688 0.06858 0.07099 Eigenvalues --- 0.07239 0.07889 0.08180 0.08664 0.08922 Eigenvalues --- 0.10026 0.10765 0.11121 0.11552 0.12211 Eigenvalues --- 0.14423 0.16333 0.17309 0.19231 0.22039 Eigenvalues --- 0.22719 0.23187 0.23717 0.25302 0.25429 Eigenvalues --- 0.27411 0.28420 0.28659 0.28826 0.28905 Eigenvalues --- 0.29150 0.29347 0.29433 0.29543 0.29816 Eigenvalues --- 0.30418 0.30990 0.34507 0.34677 0.34855 Eigenvalues --- 0.51666 0.81233 0.827451000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: D14 D15 D23 D24 D13 1 0.21016 0.19938 -0.19913 -0.18855 0.18447 D11 D12 D19 D17 D21 1 0.18143 0.17065 -0.16695 0.16636 -0.15945 QST in optimization variable space. Eigenvectors 1 and 26 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.61294 0.61294 -0.05914 0.07239 2 R2 0.00200 0.00200 -0.00087 0.00385 3 R3 0.00000 0.00000 0.00244 0.00550 4 R4 -0.00028 -0.00028 0.00099 0.01086 5 R5 0.00000 0.00000 0.00112 0.01342 6 R6 -0.00059 -0.00059 0.00243 0.01519 7 R7 -0.00157 -0.00157 0.00064 0.02011 8 R8 0.33539 0.33539 0.00036 0.02261 9 R9 0.00000 0.00000 -0.00382 0.02484 10 R10 -0.00051 -0.00051 0.00025 0.02757 11 R11 0.00103 0.00103 0.00072 0.03061 12 R12 0.00000 0.00000 -0.00088 0.03244 13 R13 0.00015 0.00015 -0.00167 0.03497 14 R14 0.00000 0.00000 0.00025 0.03956 15 R15 0.00000 0.00000 0.00124 0.04096 16 R16 -0.00162 -0.00162 -0.00077 0.04159 17 R17 0.00000 0.00000 0.00180 0.04189 18 R18 0.00000 0.00000 0.00254 0.04315 19 R19 0.00009 0.00009 -0.00151 0.04504 20 R20 0.00000 0.00000 -0.00261 0.04755 21 R21 0.00036 0.00036 -0.00226 0.04866 22 R22 0.00000 0.00000 -0.00275 0.05326 23 R23 0.00000 0.00000 0.00060 0.06688 24 R24 -0.00066 -0.00066 0.00038 0.06858 25 R25 0.00000 0.00000 -0.00073 0.07099 26 A1 0.08769 0.08769 -0.00244 0.00208 27 A2 -0.01195 -0.01195 0.00208 0.07889 28 A3 -0.07932 -0.07932 -0.00023 0.08180 29 A4 -0.00004 -0.00004 0.00081 0.08664 30 A5 0.00049 0.00049 0.00088 0.08922 31 A6 0.00019 0.00019 -0.00071 0.10026 32 A7 0.08553 0.08553 0.00506 0.10765 33 A8 -0.00888 -0.00888 -0.00514 0.11121 34 A9 -0.08428 -0.08428 -0.01222 0.11552 35 A10 0.00012 0.00012 -0.00105 0.12211 36 A11 -0.00084 -0.00084 -0.00047 0.14423 37 A12 0.00204 0.00204 -0.00224 0.16333 38 A13 -0.19189 -0.19189 0.00105 0.17309 39 A14 0.13083 0.13083 -0.00132 0.19231 40 A15 0.06049 0.06049 -0.01569 0.22039 41 A16 -0.00080 -0.00080 0.00193 0.22719 42 A17 -0.00012 -0.00012 -0.00075 0.23187 43 A18 0.00110 0.00110 -0.00024 0.23717 44 A19 -0.18969 -0.18969 -0.00253 0.25302 45 A20 -0.00023 -0.00023 0.00273 0.25429 46 A21 -0.00085 -0.00085 0.00403 0.27411 47 A22 0.13774 0.13774 -0.00023 0.28420 48 A23 0.02779 0.02779 -0.00554 0.28659 49 A24 0.00011 0.00011 -0.00272 0.28826 50 A25 0.00170 0.00170 0.00079 0.28905 51 A26 -0.00064 -0.00064 -0.01243 0.29150 52 A27 -0.00175 -0.00175 -0.00811 0.29347 53 A28 -0.00028 -0.00028 -0.01447 0.29433 54 A29 0.00055 0.00055 -0.00087 0.29543 55 A30 0.00046 0.00046 -0.00583 0.29816 56 A31 0.00003 0.00003 -0.00135 0.30418 57 A32 -0.00304 -0.00304 -0.00484 0.30990 58 A33 -0.00032 -0.00032 0.00425 0.34507 59 A34 0.00836 0.00836 -0.00048 0.34677 60 A35 -0.00052 -0.00052 0.02136 0.34855 61 A36 -0.00494 -0.00494 -0.00161 0.51666 62 A37 -0.00034 -0.00034 0.00006 0.81233 63 A38 0.00017 0.00017 -0.01909 0.82745 64 A39 0.00017 0.00017 0.000001000.00000 65 A40 0.00031 0.00031 0.000001000.00000 66 A41 -0.00015 -0.00015 0.000001000.00000 67 A42 -0.00016 -0.00016 0.000001000.00000 68 A43 0.00039 0.00039 0.000001000.00000 69 A44 -0.00005 -0.00005 0.000001000.00000 70 A45 0.00010 0.00010 0.000001000.00000 71 A46 -0.00004 -0.00004 0.000001000.00000 72 A47 -0.00233 -0.00233 0.000001000.00000 73 A48 0.00117 0.00117 0.000001000.00000 74 A49 0.00117 0.00117 0.000001000.00000 75 D1 0.00089 0.00089 0.000001000.00000 76 D2 -0.04832 -0.04832 0.000001000.00000 77 D3 -0.00597 -0.00597 0.000001000.00000 78 D4 0.05341 0.05341 0.000001000.00000 79 D5 0.00420 0.00420 0.000001000.00000 80 D6 0.04655 0.04655 0.000001000.00000 81 D7 -0.00358 -0.00358 0.000001000.00000 82 D8 -0.05280 -0.05280 0.000001000.00000 83 D9 -0.01044 -0.01044 0.000001000.00000 84 D10 0.00018 0.00018 0.000001000.00000 85 D11 0.04882 0.04882 0.000001000.00000 86 D12 0.04837 0.04837 0.000001000.00000 87 D13 -0.04808 -0.04808 0.000001000.00000 88 D14 0.00056 0.00056 0.000001000.00000 89 D15 0.00010 0.00010 0.000001000.00000 90 D16 -0.04857 -0.04857 0.000001000.00000 91 D17 0.00006 0.00006 0.000001000.00000 92 D18 -0.00039 -0.00039 0.000001000.00000 93 D19 0.06355 0.06355 0.000001000.00000 94 D20 0.06369 0.06369 0.000001000.00000 95 D21 0.00032 0.00032 0.000001000.00000 96 D22 0.00046 0.00046 0.000001000.00000 97 D23 0.00001 0.00001 0.000001000.00000 98 D24 0.00015 0.00015 0.000001000.00000 99 D25 0.10212 0.10212 0.000001000.00000 100 D26 0.09373 0.09373 0.000001000.00000 101 D27 0.10129 0.10129 0.000001000.00000 102 D28 0.00143 0.00143 0.000001000.00000 103 D29 -0.00696 -0.00696 0.000001000.00000 104 D30 0.00060 0.00060 0.000001000.00000 105 D31 0.00103 0.00103 0.000001000.00000 106 D32 -0.00736 -0.00736 0.000001000.00000 107 D33 0.00020 0.00020 0.000001000.00000 108 D34 -0.05043 -0.05043 0.000001000.00000 109 D35 -0.04969 -0.04969 0.000001000.00000 110 D36 -0.00171 -0.00171 0.000001000.00000 111 D37 -0.00097 -0.00097 0.000001000.00000 112 D38 -0.00068 -0.00068 0.000001000.00000 113 D39 0.00007 0.00007 0.000001000.00000 114 D40 0.00059 0.00059 0.000001000.00000 115 D41 0.05452 0.05452 0.000001000.00000 116 D42 -0.09896 -0.09896 0.000001000.00000 117 D43 -0.05269 -0.05269 0.000001000.00000 118 D44 0.00123 0.00123 0.000001000.00000 119 D45 -0.15225 -0.15225 0.000001000.00000 120 D46 0.07627 0.07627 0.000001000.00000 121 D47 0.13019 0.13019 0.000001000.00000 122 D48 -0.02329 -0.02329 0.000001000.00000 123 D49 0.15919 0.15919 0.000001000.00000 124 D50 0.15946 0.15946 0.000001000.00000 125 D51 0.15854 0.15854 0.000001000.00000 126 D52 -0.00017 -0.00017 0.000001000.00000 127 D53 0.00010 0.00010 0.000001000.00000 128 D54 -0.00082 -0.00082 0.000001000.00000 129 D55 -0.00010 -0.00010 0.000001000.00000 130 D56 0.00017 0.00017 0.000001000.00000 131 D57 -0.00075 -0.00075 0.000001000.00000 132 D58 -0.19807 -0.19807 0.000001000.00000 133 D59 -0.19763 -0.19763 0.000001000.00000 134 D60 -0.00006 -0.00006 0.000001000.00000 135 D61 0.00038 0.00038 0.000001000.00000 136 D62 0.00026 0.00026 0.000001000.00000 137 D63 0.00070 0.00070 0.000001000.00000 138 D64 0.00036 0.00036 0.000001000.00000 139 D65 0.00054 0.00054 0.000001000.00000 140 D66 0.21332 0.21332 0.000001000.00000 141 D67 0.21351 0.21351 0.000001000.00000 142 D68 -0.00030 -0.00030 0.000001000.00000 143 D69 -0.00012 -0.00012 0.000001000.00000 144 D70 0.00104 0.00104 0.000001000.00000 145 D71 0.00292 0.00292 0.000001000.00000 146 D72 0.00175 0.00175 0.000001000.00000 147 D73 -0.00030 -0.00030 0.000001000.00000 148 D74 0.00158 0.00158 0.000001000.00000 149 D75 0.00042 0.00042 0.000001000.00000 150 D76 -0.00060 -0.00060 0.000001000.00000 151 D77 0.00128 0.00128 0.000001000.00000 152 D78 0.00012 0.00012 0.000001000.00000 153 D79 -0.00010 -0.00010 0.000001000.00000 154 D80 -0.00022 -0.00022 0.000001000.00000 155 D81 -0.00016 -0.00016 0.000001000.00000 156 D82 -0.00031 -0.00031 0.000001000.00000 157 D83 0.00039 0.00039 0.000001000.00000 158 D84 -0.00041 -0.00041 0.000001000.00000 159 D85 0.00086 0.00086 0.000001000.00000 160 D86 0.00006 0.00006 0.000001000.00000 RFO step: Lambda0=1.055292195D-01 Lambda=-8.99649695D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.225 Iteration 1 RMS(Cart)= 0.03892413 RMS(Int)= 0.00206005 Iteration 2 RMS(Cart)= 0.00315717 RMS(Int)= 0.00037884 Iteration 3 RMS(Cart)= 0.00000273 RMS(Int)= 0.00037884 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00037884 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28357 -0.04570 0.00000 0.22688 0.22680 3.51038 R2 2.93037 0.00160 0.00000 0.00126 0.00163 2.93200 R3 2.11834 -0.01757 0.00000 -0.00637 -0.00637 2.11197 R4 2.85351 -0.00387 0.00000 0.00056 0.00043 2.85395 R5 2.11297 -0.01717 0.00000 -0.00638 -0.00638 2.10659 R6 2.89687 0.00648 0.00000 0.00344 0.00304 2.89991 R7 2.83917 0.00542 0.00000 0.00154 0.00140 2.84056 R8 3.12867 -0.03161 0.00000 0.12110 0.12144 3.25011 R9 2.11298 -0.01422 0.00000 -0.00491 -0.00491 2.10807 R10 2.90048 0.00201 0.00000 0.00107 0.00125 2.90173 R11 2.84742 -0.00087 0.00000 0.00003 0.00008 2.84751 R12 2.11835 -0.01852 0.00000 -0.00710 -0.00710 2.11124 R13 2.85548 -0.00133 0.00000 0.00185 0.00194 2.85742 R14 2.11491 -0.01600 0.00000 -0.00592 -0.00592 2.10899 R15 2.11776 -0.01462 0.00000 -0.00574 -0.00574 2.11202 R16 2.87589 0.01372 0.00000 0.00534 0.00501 2.88090 R17 2.11491 -0.01483 0.00000 -0.00567 -0.00567 2.10924 R18 2.11776 -0.01409 0.00000 -0.00565 -0.00565 2.11211 R19 2.64465 -0.00151 0.00000 -0.00130 -0.00131 2.64333 R20 2.30525 -0.03073 0.00000 -0.00508 -0.00508 2.30017 R21 2.64591 -0.00237 0.00000 -0.00230 -0.00218 2.64373 R22 2.30525 -0.03168 0.00000 -0.00499 -0.00499 2.30026 R23 2.06571 -0.00518 0.00000 -0.00170 -0.00170 2.06402 R24 2.54092 -0.00346 0.00000 -0.00152 -0.00163 2.53928 R25 2.06571 -0.00496 0.00000 -0.00144 -0.00144 2.06427 A1 1.95513 -0.00389 0.00000 0.03796 0.03813 1.99326 A2 1.90983 -0.00087 0.00000 -0.00842 -0.00919 1.90064 A3 1.93220 -0.00214 0.00000 -0.03778 -0.03775 1.89445 A4 1.94382 0.00147 0.00000 0.00568 0.00559 1.94941 A5 1.82097 0.00579 0.00000 0.00214 0.00246 1.82343 A6 1.89993 -0.00007 0.00000 -0.00068 -0.00110 1.89883 A7 1.95861 -0.00419 0.00000 0.03102 0.03120 1.98982 A8 1.88600 -0.00148 0.00000 -0.00335 -0.00364 1.88236 A9 1.83105 -0.00020 0.00000 -0.03489 -0.03495 1.79610 A10 1.93299 0.00109 0.00000 0.00267 0.00246 1.93545 A11 1.96672 0.00184 0.00000 0.00140 0.00166 1.96837 A12 1.88328 0.00299 0.00000 0.00045 0.00017 1.88345 A13 1.80448 0.01050 0.00000 -0.07415 -0.07355 1.73094 A14 1.97217 -0.01011 0.00000 0.04870 0.04808 2.02025 A15 1.90930 -0.00718 0.00000 0.02022 0.01857 1.92787 A16 1.93317 -0.00202 0.00000 -0.00155 -0.00087 1.93231 A17 1.96356 -0.00116 0.00000 -0.00186 -0.00193 1.96163 A18 1.88211 0.00928 0.00000 0.00790 0.00698 1.88910 A19 1.79206 0.01248 0.00000 -0.07563 -0.07469 1.71737 A20 1.93860 -0.00134 0.00000 0.00169 0.00247 1.94107 A21 1.81493 -0.00129 0.00000 -0.00224 -0.00266 1.81227 A22 2.00480 -0.00824 0.00000 0.05320 0.05238 2.05718 A23 1.99811 -0.00386 0.00000 0.01028 0.00842 2.00653 A24 1.90299 0.00333 0.00000 0.00259 0.00188 1.90487 A25 1.91236 -0.00344 0.00000 -0.00209 -0.00207 1.91029 A26 1.90378 0.00375 0.00000 0.00259 0.00232 1.90610 A27 1.91307 -0.00277 0.00000 -0.00163 -0.00122 1.91185 A28 1.87673 -0.00183 0.00000 -0.00179 -0.00173 1.87500 A29 1.92763 0.00390 0.00000 0.00326 0.00316 1.93079 A30 1.92980 0.00039 0.00000 -0.00035 -0.00048 1.92932 A31 1.92280 -0.00194 0.00000 -0.00173 -0.00194 1.92086 A32 1.88352 0.00285 0.00000 0.00137 0.00130 1.88482 A33 1.90331 -0.00048 0.00000 -0.00007 0.00014 1.90346 A34 1.98217 -0.00281 0.00000 -0.00022 0.00000 1.98218 A35 1.92614 0.00289 0.00000 0.00154 0.00144 1.92758 A36 1.84286 -0.00038 0.00000 -0.00085 -0.00089 1.84198 A37 1.93513 -0.00942 0.00000 -0.00267 -0.00287 1.93226 A38 2.32692 -0.01592 0.00000 -0.00757 -0.00747 2.31944 A39 2.02102 0.02538 0.00000 0.01033 0.01042 2.03144 A40 1.93802 -0.00552 0.00000 0.00005 0.00019 1.93821 A41 2.32551 -0.01959 0.00000 -0.01015 -0.01022 2.31529 A42 2.01950 0.02510 0.00000 0.01008 0.01001 2.02951 A43 1.91543 0.01048 0.00000 0.00297 0.00302 1.91845 A44 2.08913 0.00393 0.00000 0.00358 0.00349 2.09261 A45 1.99241 -0.00135 0.00000 -0.00061 -0.00044 1.99197 A46 2.20158 -0.00258 0.00000 -0.00289 -0.00299 2.19859 A47 1.98474 0.00342 0.00000 0.00004 0.00002 1.98476 A48 2.09300 0.00220 0.00000 0.00350 0.00350 2.09650 A49 2.20541 -0.00561 0.00000 -0.00351 -0.00350 2.20191 D1 -3.11847 0.00239 0.00000 0.00531 0.00530 -3.11317 D2 1.02848 0.00475 0.00000 -0.01575 -0.01592 1.01256 D3 -0.97736 0.00209 0.00000 0.00208 0.00178 -0.97558 D4 -0.95393 0.00094 0.00000 0.03302 0.03305 -0.92088 D5 -3.09017 0.00329 0.00000 0.01195 0.01183 -3.07834 D6 1.18718 0.00063 0.00000 0.02979 0.02953 1.21671 D7 1.14012 -0.00104 0.00000 0.00316 0.00366 1.14378 D8 -0.99611 0.00131 0.00000 -0.01790 -0.01756 -1.01367 D9 -3.00195 -0.00135 0.00000 -0.00006 0.00014 -3.00181 D10 -0.00546 -0.00011 0.00000 -0.00458 -0.00464 -0.01011 D11 2.14601 -0.00304 0.00000 0.01369 0.01409 2.16010 D12 -2.09271 -0.00049 0.00000 0.01628 0.01598 -2.07672 D13 -2.15088 0.00278 0.00000 -0.02544 -0.02563 -2.17651 D14 0.00059 -0.00016 0.00000 -0.00717 -0.00689 -0.00630 D15 2.04506 0.00239 0.00000 -0.00459 -0.00500 2.04006 D16 2.08549 -0.00117 0.00000 -0.02864 -0.02851 2.05699 D17 -2.04622 -0.00410 0.00000 -0.01037 -0.00977 -2.05599 D18 -0.00175 -0.00156 0.00000 -0.00778 -0.00788 -0.00963 D19 2.12172 -0.00205 0.00000 0.02742 0.02766 2.14938 D20 -1.03762 0.00084 0.00000 0.03498 0.03507 -1.00256 D21 0.01539 0.00027 0.00000 0.00071 0.00078 0.01616 D22 3.13923 0.00315 0.00000 0.00826 0.00818 -3.13577 D23 -2.06149 -0.00449 0.00000 -0.00670 -0.00650 -2.06799 D24 1.06235 -0.00160 0.00000 0.00086 0.00091 1.06326 D25 -1.00667 -0.00419 0.00000 0.04915 0.04943 -0.95724 D26 3.10351 -0.00134 0.00000 0.04962 0.04980 -3.12987 D27 1.10976 -0.00213 0.00000 0.04994 0.05009 1.15985 D28 3.12466 0.00132 0.00000 0.01104 0.01120 3.13585 D29 0.95165 0.00417 0.00000 0.01151 0.01157 0.96322 D30 -1.04210 0.00338 0.00000 0.01183 0.01186 -1.03024 D31 0.96452 -0.00368 0.00000 0.00728 0.00743 0.97195 D32 -1.20849 -0.00082 0.00000 0.00774 0.00780 -1.20069 D33 3.08095 -0.00162 0.00000 0.00806 0.00809 3.08904 D34 0.99850 0.00098 0.00000 -0.02321 -0.02350 0.97500 D35 -2.15146 0.00228 0.00000 -0.01998 -0.02020 -2.17167 D36 3.13436 -0.00323 0.00000 -0.00741 -0.00742 3.12694 D37 -0.01560 -0.00193 0.00000 -0.00419 -0.00413 -0.01973 D38 -1.00924 0.00144 0.00000 -0.00281 -0.00311 -1.01234 D39 2.12398 0.00274 0.00000 0.00041 0.00019 2.12417 D40 3.11770 -0.00063 0.00000 0.00239 0.00218 3.11988 D41 1.01117 -0.00295 0.00000 0.02263 0.02371 1.03488 D42 -1.21065 0.00347 0.00000 -0.03989 -0.03985 -1.25051 D43 -1.07468 -0.00172 0.00000 -0.02065 -0.02208 -1.09676 D44 3.10198 -0.00404 0.00000 -0.00041 -0.00055 3.10143 D45 0.88015 0.00238 0.00000 -0.06294 -0.06411 0.81604 D46 1.02225 -0.00156 0.00000 0.03525 0.03512 1.05737 D47 -1.08427 -0.00388 0.00000 0.05550 0.05665 -1.02762 D48 2.97709 0.00254 0.00000 -0.00703 -0.00691 2.97017 D49 -3.01692 -0.00412 0.00000 0.07314 0.07332 -2.94359 D50 -0.96680 -0.00613 0.00000 0.07128 0.07140 -0.89540 D51 1.14837 -0.00501 0.00000 0.07146 0.07150 1.21987 D52 -1.00170 0.00142 0.00000 0.00960 0.00972 -0.99199 D53 1.04841 -0.00058 0.00000 0.00774 0.00779 1.05620 D54 -3.11960 0.00053 0.00000 0.00792 0.00790 -3.11170 D55 1.15384 0.00489 0.00000 0.01157 0.01143 1.16528 D56 -3.07922 0.00288 0.00000 0.00971 0.00950 -3.06972 D57 -0.96405 0.00400 0.00000 0.00989 0.00961 -0.95444 D58 2.00760 0.00767 0.00000 -0.08821 -0.08826 1.91934 D59 -1.14607 0.00810 0.00000 -0.08137 -0.08119 -1.22725 D60 0.01261 -0.00012 0.00000 -0.00872 -0.00863 0.00398 D61 -3.14105 0.00031 0.00000 -0.00188 -0.00156 3.14058 D62 -2.12435 -0.00328 0.00000 -0.01106 -0.01116 -2.13551 D63 1.00517 -0.00285 0.00000 -0.00422 -0.00408 1.00109 D64 -0.01235 0.00239 0.00000 0.01279 0.01289 0.00054 D65 -3.13347 0.00300 0.00000 0.01375 0.01376 -3.11970 D66 -1.95350 -0.00993 0.00000 0.09917 0.09885 -1.85465 D67 1.20857 -0.00932 0.00000 0.10014 0.09973 1.30829 D68 2.05673 0.00173 0.00000 0.01478 0.01523 2.07196 D69 -1.06439 0.00234 0.00000 0.01574 0.01611 -1.04828 D70 0.00402 -0.00308 0.00000 -0.01165 -0.01137 -0.00735 D71 2.11913 -0.00277 0.00000 -0.01129 -0.01111 2.10802 D72 -2.09873 -0.00309 0.00000 -0.01145 -0.01122 -2.10996 D73 -2.10466 0.00050 0.00000 -0.01008 -0.01002 -2.11467 D74 0.01045 0.00081 0.00000 -0.00972 -0.00975 0.00070 D75 2.07578 0.00049 0.00000 -0.00988 -0.00987 2.06590 D76 2.10342 0.00005 0.00000 -0.00971 -0.00957 2.09384 D77 -2.06466 0.00036 0.00000 -0.00935 -0.00931 -2.07397 D78 0.00066 0.00004 0.00000 -0.00950 -0.00943 -0.00877 D79 -0.02396 0.00112 0.00000 0.00743 0.00744 -0.01652 D80 3.13197 -0.00082 0.00000 0.00149 0.00156 3.13353 D81 0.02277 -0.00215 0.00000 -0.01288 -0.01297 0.00980 D82 -3.13537 -0.00315 0.00000 -0.01389 -0.01393 3.13388 D83 0.00494 0.00247 0.00000 0.00280 0.00258 0.00751 D84 -3.12764 0.00102 0.00000 -0.00071 -0.00100 -3.12864 D85 3.13354 0.00298 0.00000 0.01021 0.01021 -3.13943 D86 0.00096 0.00153 0.00000 0.00670 0.00663 0.00760 Item Value Threshold Converged? Maximum Force 0.045703 0.000450 NO RMS Force 0.008391 0.000300 NO Maximum Displacement 0.121418 0.001800 NO RMS Displacement 0.041279 0.001200 NO Predicted change in Energy= 2.487508D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.030337 0.759688 2.353521 2 6 0 1.457648 0.069435 3.321536 3 6 0 1.366364 2.631872 3.278020 4 6 0 -0.022593 2.309883 2.316185 5 1 0 0.044871 0.321959 1.325305 6 1 0 -0.029382 2.688985 1.265270 7 1 0 1.354399 3.746708 3.240163 8 1 0 1.508865 -1.044145 3.322340 9 6 0 1.301563 2.137046 4.730192 10 1 0 2.149897 2.573084 5.309612 11 1 0 0.354251 2.498854 5.200082 12 6 0 1.362308 0.613921 4.753085 13 1 0 2.225943 0.210361 5.333679 14 1 0 0.449732 0.194170 5.243213 15 6 0 -1.254118 0.354463 3.036752 16 6 0 -1.343951 2.642464 2.971776 17 8 0 -2.017890 1.480273 3.362054 18 8 0 -1.912394 3.695600 3.194170 19 8 0 -1.729155 -0.726020 3.334180 20 6 0 2.598479 2.048877 2.635708 21 1 0 3.353464 2.710863 2.205895 22 6 0 2.649347 0.706387 2.663022 23 1 0 3.454362 0.083681 2.266225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.857611 0.000000 3 C 2.478859 2.564432 0.000000 4 C 1.551548 2.867307 1.719885 0.000000 5 H 1.117607 2.458586 3.300779 2.222214 0.000000 6 H 2.215861 3.647125 2.450006 1.117223 2.368951 7 H 3.385493 3.679621 1.115542 2.194153 4.136478 8 H 2.525563 1.114758 3.679046 3.821939 2.828015 9 C 3.026829 2.506729 1.535531 2.758748 4.057964 10 H 4.064408 3.271072 2.178243 3.708044 5.037202 11 H 3.351496 3.263203 2.176324 2.914547 4.455164 12 C 2.748327 1.534564 2.499592 3.276083 3.683824 13 H 3.742163 2.158438 3.290642 4.309196 4.564711 14 H 2.974226 2.173545 3.262605 3.642365 3.940843 15 C 1.510244 2.741536 3.480191 2.420648 2.148833 16 C 2.411587 3.819917 2.727582 1.512083 3.166139 17 O 2.394080 3.751196 3.575810 2.400689 3.121702 18 O 3.619458 4.952018 3.448014 2.502483 4.324928 19 O 2.502965 3.284604 4.567366 3.628412 2.877674 20 C 2.887384 2.385381 1.506837 2.653344 3.349673 21 H 3.856430 3.437428 2.259261 3.401575 4.174816 22 C 2.637772 1.503161 2.394110 3.135404 2.953060 23 H 3.491211 2.258484 3.446266 4.128885 3.544959 6 7 8 9 10 6 H 0.000000 7 H 2.633216 0.000000 8 H 4.531445 4.794047 0.000000 9 C 3.752563 2.194080 3.484968 0.000000 10 H 4.595583 2.508551 4.176664 1.116032 0.000000 11 H 3.958038 2.529569 4.172756 1.117632 1.800514 12 C 4.290401 3.478986 2.194925 1.524508 2.183653 13 H 5.270864 4.200969 2.476585 2.220538 2.364069 14 H 4.719923 4.177458 2.518916 2.182562 2.924757 15 C 3.176180 4.284047 3.109943 3.546385 4.655694 16 C 2.154627 2.927879 4.674670 3.216553 4.204434 17 O 3.132356 4.064962 4.337311 3.649921 4.728390 18 O 2.877441 3.267517 5.846934 3.888184 4.715649 19 O 4.339571 5.433455 3.253631 4.396732 5.462002 20 C 3.032076 2.189916 3.350449 2.465082 2.761482 21 H 3.511253 2.477690 4.330021 3.303277 3.331759 22 C 3.613860 3.354628 2.190836 2.852455 3.276957 23 H 4.463854 4.333147 2.484417 3.862899 4.142579 11 12 13 14 15 11 H 0.000000 12 C 2.183794 0.000000 13 H 2.959439 1.116161 0.000000 14 H 2.307065 1.117681 1.778587 0.000000 15 C 3.444598 3.139873 4.172226 2.792359 0.000000 16 C 2.805327 3.822549 4.923195 3.790893 2.290685 17 O 3.169054 3.756497 4.848722 3.358866 1.398791 18 O 3.254775 4.759268 5.818095 4.694490 3.409003 19 O 4.268722 3.655937 4.529637 3.039524 1.217197 20 C 3.437303 2.840863 3.286026 3.854365 4.227810 21 H 4.243275 3.853576 4.160149 4.898031 5.241446 22 C 3.862263 2.456295 2.749131 3.429003 3.937076 23 H 4.904209 3.292768 3.306710 4.231130 4.778789 16 17 18 19 20 16 C 0.000000 17 O 1.399000 0.000000 18 O 1.217244 2.224183 0.000000 19 O 3.409751 2.225281 4.427630 0.000000 20 C 4.001004 4.707627 4.834413 5.188095 0.000000 21 H 4.759933 5.630498 5.447537 6.238446 1.092231 22 C 4.448612 4.782327 5.479689 4.655483 1.343730 23 H 5.483519 5.752987 6.535221 5.353970 2.175097 21 22 23 21 H 0.000000 22 C 2.173170 0.000000 23 H 2.629811 1.092365 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 6 0 0.130780 0.639771 -0.937574 2 6 0 -1.427878 1.192555 -0.091564 3 6 0 -1.006520 -1.333556 0.040828 4 6 0 0.384068 -0.889407 -0.868569 5 1 0 0.121008 1.009708 -1.992134 6 1 0 0.501435 -1.326270 -1.890117 7 1 0 -0.849555 -2.437369 0.078159 8 1 0 -1.621353 2.287750 -0.167728 9 6 0 -1.091541 -0.748843 1.458126 10 1 0 -1.909716 -1.257459 2.021532 11 1 0 -0.135085 -0.954126 1.998638 12 6 0 -1.348243 0.751659 1.376141 13 1 0 -2.289244 1.071882 1.883871 14 1 0 -0.527540 1.316364 1.882862 15 6 0 1.310100 1.250571 -0.218570 16 6 0 1.696114 -1.005455 -0.125964 17 8 0 2.191310 0.256525 0.219560 18 8 0 2.380713 -1.959441 0.194846 19 8 0 1.624338 2.399981 0.029783 20 6 0 -2.263096 -0.957181 -0.700735 21 1 0 -2.900301 -1.737234 -1.123174 22 6 0 -2.487129 0.366146 -0.765752 23 1 0 -3.340467 0.852679 -1.243622 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2748361 0.8208587 0.6360429 Standard basis: 6-31G(d,p) (6D, 7F) There are 245 symmetry adapted cartesian basis functions of A symmetry. There are 245 symmetry adapted basis functions of A symmetry. 245 basis functions, 434 primitive gaussians, 245 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.2838031770 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 245 RedAO= T EigKep= 8.88D-04 NBF= 245 NBsUse= 245 1.00D-06 EigRej= -1.00D+00 NBFU= 245 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\final project\Dielsalder_react_prod_exo_Qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999547 0.012907 0.008077 -0.025950 Ang= 3.45 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.717068126 A.U. after 13 cycles NFock= 13 Conv=0.37D-08 -V/T= 2.0102 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 6 0.010271141 -0.030452308 0.006156765 2 6 -0.018464867 0.010450516 -0.027337073 3 6 -0.016299149 0.055397964 -0.030944581 4 6 0.038098803 -0.037271472 0.024481395 5 1 0.004865451 -0.000199197 0.017635814 6 1 0.011136709 0.003292250 0.019573325 7 1 0.008956183 -0.011992489 0.006293224 8 1 -0.011539462 0.015292185 -0.006941307 9 6 -0.015130484 0.012183289 0.009394020 10 1 -0.011217093 -0.001729120 -0.010028640 11 1 0.012718648 -0.003089830 -0.002632301 12 6 -0.014392487 -0.024403137 0.013248348 13 1 -0.008771831 0.006879966 -0.006837195 14 1 0.010954043 0.003685661 -0.004884409 15 6 -0.030623870 -0.024704613 0.011583634 16 6 -0.033976155 0.021641529 0.018295133 17 8 0.024314079 0.003143390 -0.008331582 18 8 0.026537743 -0.015083885 -0.011875688 19 8 0.023335566 0.016305511 -0.010729525 20 6 -0.004139081 0.000519094 -0.005359826 21 1 -0.002080557 -0.004842258 0.000744078 22 6 -0.002781370 -0.000136236 -0.001648360 23 1 -0.001771961 0.005113191 0.000144750 ------------------------------------------------------------------- Cartesian Forces: Max 0.055397964 RMS 0.017082344 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.056952008 RMS 0.009185241 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 --- 0.00189 0.00412 0.00515 0.01062 0.01331 Eigenvalues --- 0.01479 0.02003 0.02259 0.02445 0.02759 Eigenvalues --- 0.02953 0.03238 0.03470 0.03897 0.04055 Eigenvalues --- 0.04168 0.04189 0.04333 0.04500 0.04734 Eigenvalues --- 0.04830 0.05143 0.06218 0.06745 0.06876 Eigenvalues --- 0.06945 0.07773 0.08163 0.08583 0.08886 Eigenvalues --- 0.10018 0.10748 0.11143 0.11687 0.12170 Eigenvalues --- 0.14417 0.16303 0.17263 0.19232 0.22008 Eigenvalues --- 0.22725 0.23186 0.23713 0.25314 0.25376 Eigenvalues --- 0.27402 0.28419 0.28663 0.28822 0.28905 Eigenvalues --- 0.29145 0.29344 0.29416 0.29542 0.29817 Eigenvalues --- 0.30416 0.30982 0.34506 0.34677 0.34823 Eigenvalues --- 0.51659 0.81233 0.827401000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: D14 D15 D17 D13 D11 1 0.20535 0.18841 0.17899 0.17848 0.17813 D23 D18 D24 D12 D68 1 -0.16814 0.16205 -0.16129 0.16119 -0.15665 QST in optimization variable space. Eigenvectors 1 and 23 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.59285 0.59285 -0.08043 0.06218 2 R2 -0.00862 -0.00862 -0.00292 0.00412 3 R3 0.01483 0.01483 0.00180 0.00515 4 R4 0.00287 0.00287 -0.00036 0.01062 5 R5 0.01486 0.01486 0.00058 0.01331 6 R6 0.00233 0.00233 0.00097 0.01479 7 R7 0.00442 0.00442 -0.00466 0.02003 8 R8 0.27838 0.27838 0.00105 0.02259 9 R9 0.01143 0.01143 -0.00453 0.02445 10 R10 -0.00220 -0.00220 0.00125 0.02759 11 R11 -0.01010 -0.01010 -0.00003 0.02953 12 R12 0.01653 0.01653 0.00045 0.03238 13 R13 -0.00481 -0.00481 -0.00341 0.03470 14 R14 0.01378 0.01378 0.00224 0.03897 15 R15 0.01336 0.01336 -0.00069 0.04055 16 R16 0.00336 0.00336 0.00077 0.04168 17 R17 0.01321 0.01321 0.00201 0.04189 18 R18 0.01315 0.01315 0.00400 0.04333 19 R19 -0.00162 -0.00162 -0.00251 0.04500 20 R20 0.01183 0.01183 -0.00252 0.04734 21 R21 -0.00225 -0.00225 -0.00140 0.04830 22 R22 0.01161 0.01161 -0.00280 0.05143 23 R23 0.00395 0.00395 -0.00040 0.00189 24 R24 0.00101 0.00101 -0.00270 0.06745 25 R25 0.00336 0.00336 -0.00144 0.06876 26 A1 0.10358 0.10358 0.00504 0.06945 27 A2 -0.01057 -0.01057 0.00312 0.07773 28 A3 -0.07161 -0.07161 0.00200 0.08163 29 A4 -0.01702 -0.01702 0.00063 0.08583 30 A5 -0.01440 -0.01440 0.00137 0.08886 31 A6 0.00403 0.00403 -0.00156 0.10018 32 A7 0.13936 0.13936 0.00521 0.10748 33 A8 0.00407 0.00407 -0.00550 0.11143 34 A9 -0.13378 -0.13378 -0.01902 0.11687 35 A10 0.00076 0.00076 -0.00201 0.12170 36 A11 -0.00667 -0.00667 -0.00088 0.14417 37 A12 -0.01702 -0.01702 -0.00547 0.16303 38 A13 -0.17448 -0.17448 0.00102 0.17263 39 A14 0.14658 0.14658 -0.00260 0.19232 40 A15 0.03753 0.03753 -0.01331 0.22008 41 A16 0.00684 0.00684 0.00015 0.22725 42 A17 0.01012 0.01012 -0.00110 0.23186 43 A18 -0.03147 -0.03147 -0.00013 0.23713 44 A19 -0.16938 -0.16938 -0.00459 0.25314 45 A20 0.00297 0.00297 0.00145 0.25376 46 A21 0.01044 0.01044 0.00408 0.27402 47 A22 0.11989 0.11989 -0.00032 0.28419 48 A23 0.01755 0.01755 -0.00349 0.28663 49 A24 -0.01032 -0.01032 -0.00280 0.28822 50 A25 -0.01588 -0.01588 0.00043 0.28905 51 A26 0.00430 0.00430 -0.01011 0.29145 52 A27 0.02093 0.02093 -0.00757 0.29344 53 A28 0.00689 0.00689 -0.01014 0.29416 54 A29 -0.01175 -0.01175 -0.00053 0.29542 55 A30 -0.00493 -0.00493 -0.00554 0.29817 56 A31 0.00041 0.00041 -0.00157 0.30416 57 A32 0.04433 0.04433 -0.00660 0.30982 58 A33 0.01094 0.01094 0.00315 0.34506 59 A34 -0.13133 -0.13133 -0.00049 0.34677 60 A35 -0.00148 -0.00148 0.01658 0.34823 61 A36 0.08458 0.08458 0.00044 0.51659 62 A37 0.01423 0.01423 0.00033 0.81233 63 A38 0.01370 0.01370 -0.01614 0.82740 64 A39 -0.02810 -0.02810 0.000001000.00000 65 A40 0.00098 0.00098 0.000001000.00000 66 A41 0.02309 0.02309 0.000001000.00000 67 A42 -0.02400 -0.02400 0.000001000.00000 68 A43 -0.01130 -0.01130 0.000001000.00000 69 A44 -0.00970 -0.00970 0.000001000.00000 70 A45 0.00451 0.00451 0.000001000.00000 71 A46 0.00511 0.00511 0.000001000.00000 72 A47 0.01974 0.01974 0.000001000.00000 73 A48 -0.01811 -0.01811 0.000001000.00000 74 A49 -0.00172 -0.00172 0.000001000.00000 75 D1 -0.00102 -0.00102 0.000001000.00000 76 D2 -0.10020 -0.10020 0.000001000.00000 77 D3 -0.02198 -0.02198 0.000001000.00000 78 D4 0.04497 0.04497 0.000001000.00000 79 D5 -0.05420 -0.05420 0.000001000.00000 80 D6 0.02401 0.02401 0.000001000.00000 81 D7 0.00305 0.00305 0.000001000.00000 82 D8 -0.09613 -0.09613 0.000001000.00000 83 D9 -0.01791 -0.01791 0.000001000.00000 84 D10 0.02438 0.02438 0.000001000.00000 85 D11 0.06817 0.06817 0.000001000.00000 86 D12 0.06336 0.06336 0.000001000.00000 87 D13 -0.02888 -0.02888 0.000001000.00000 88 D14 0.01492 0.01492 0.000001000.00000 89 D15 0.01010 0.01010 0.000001000.00000 90 D16 -0.01680 -0.01680 0.000001000.00000 91 D17 0.02699 0.02699 0.000001000.00000 92 D18 0.02218 0.02218 0.000001000.00000 93 D19 0.07028 0.07028 0.000001000.00000 94 D20 0.04860 0.04860 0.000001000.00000 95 D21 -0.00633 -0.00633 0.000001000.00000 96 D22 -0.02800 -0.02800 0.000001000.00000 97 D23 0.01923 0.01923 0.000001000.00000 98 D24 -0.00244 -0.00244 0.000001000.00000 99 D25 0.13357 0.13357 0.000001000.00000 100 D26 0.26724 0.26724 0.000001000.00000 101 D27 0.13897 0.13897 0.000001000.00000 102 D28 -0.04558 -0.04558 0.000001000.00000 103 D29 0.08809 0.08809 0.000001000.00000 104 D30 -0.04018 -0.04018 0.000001000.00000 105 D31 -0.02619 -0.02619 0.000001000.00000 106 D32 0.10748 0.10748 0.000001000.00000 107 D33 -0.02079 -0.02079 0.000001000.00000 108 D34 -0.04509 -0.04509 0.000001000.00000 109 D35 -0.06084 -0.06084 0.000001000.00000 110 D36 0.03337 0.03337 0.000001000.00000 111 D37 0.01762 0.01762 0.000001000.00000 112 D38 0.01790 0.01790 0.000001000.00000 113 D39 0.00215 0.00215 0.000001000.00000 114 D40 -0.00801 -0.00801 0.000001000.00000 115 D41 0.04920 0.04920 0.000001000.00000 116 D42 -0.08296 -0.08296 0.000001000.00000 117 D43 -0.04560 -0.04560 0.000001000.00000 118 D44 0.01160 0.01160 0.000001000.00000 119 D45 -0.12056 -0.12056 0.000001000.00000 120 D46 0.05507 0.05507 0.000001000.00000 121 D47 0.11228 0.11228 0.000001000.00000 122 D48 -0.01988 -0.01988 0.000001000.00000 123 D49 0.10586 0.10586 0.000001000.00000 124 D50 0.10753 0.10753 0.000001000.00000 125 D51 0.11719 0.11719 0.000001000.00000 126 D52 -0.02177 -0.02177 0.000001000.00000 127 D53 -0.02010 -0.02010 0.000001000.00000 128 D54 -0.01044 -0.01044 0.000001000.00000 129 D55 -0.02587 -0.02587 0.000001000.00000 130 D56 -0.02421 -0.02421 0.000001000.00000 131 D57 -0.01454 -0.01454 0.000001000.00000 132 D58 -0.16498 -0.16498 0.000001000.00000 133 D59 -0.18074 -0.18074 0.000001000.00000 134 D60 0.01931 0.01931 0.000001000.00000 135 D61 0.00355 0.00355 0.000001000.00000 136 D62 0.02606 0.02606 0.000001000.00000 137 D63 0.01030 0.01030 0.000001000.00000 138 D64 -0.03205 -0.03205 0.000001000.00000 139 D65 -0.03608 -0.03608 0.000001000.00000 140 D66 0.15357 0.15357 0.000001000.00000 141 D67 0.14954 0.14954 0.000001000.00000 142 D68 -0.02792 -0.02792 0.000001000.00000 143 D69 -0.03196 -0.03196 0.000001000.00000 144 D70 0.01753 0.01753 0.000001000.00000 145 D71 -0.01568 -0.01568 0.000001000.00000 146 D72 0.00459 0.00459 0.000001000.00000 147 D73 0.03117 0.03117 0.000001000.00000 148 D74 -0.00203 -0.00203 0.000001000.00000 149 D75 0.01823 0.01823 0.000001000.00000 150 D76 0.03321 0.03321 0.000001000.00000 151 D77 0.00000 0.00000 0.000001000.00000 152 D78 0.02027 0.02027 0.000001000.00000 153 D79 -0.01401 -0.01401 0.000001000.00000 154 D80 0.00350 0.00350 0.000001000.00000 155 D81 0.02953 0.02953 0.000001000.00000 156 D82 0.03342 0.03342 0.000001000.00000 157 D83 -0.01860 -0.01860 0.000001000.00000 158 D84 -0.00168 -0.00168 0.000001000.00000 159 D85 -0.03554 -0.03554 0.000001000.00000 160 D86 -0.01861 -0.01861 0.000001000.00000 RFO step: Lambda0=1.173179356D-01 Lambda=-1.07408301D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.281 Iteration 1 RMS(Cart)= 0.04448807 RMS(Int)= 0.00170663 Iteration 2 RMS(Cart)= 0.00202137 RMS(Int)= 0.00040731 Iteration 3 RMS(Cart)= 0.00000253 RMS(Int)= 0.00040730 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00040730 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.51038 -0.05695 0.00000 0.21867 0.21872 3.72910 R2 2.93200 -0.00044 0.00000 -0.00565 -0.00588 2.92612 R3 2.11197 -0.01608 0.00000 -0.00102 -0.00102 2.11095 R4 2.85395 -0.00601 0.00000 0.00040 0.00035 2.85430 R5 2.10659 -0.01581 0.00000 -0.00099 -0.00099 2.10560 R6 2.89991 0.00329 0.00000 0.00386 0.00355 2.90346 R7 2.84056 0.00304 0.00000 0.00513 0.00551 2.84608 R8 3.25011 -0.04264 0.00000 0.08587 0.08573 3.33584 R9 2.10807 -0.01229 0.00000 -0.00014 -0.00014 2.10793 R10 2.90173 -0.00216 0.00000 -0.00180 -0.00140 2.90033 R11 2.84751 -0.00501 0.00000 -0.00540 -0.00579 2.84172 R12 2.11124 -0.01737 0.00000 -0.00062 -0.00062 2.11062 R13 2.85742 -0.00228 0.00000 -0.00007 -0.00007 2.85735 R14 2.10899 -0.01441 0.00000 -0.00051 -0.00051 2.10849 R15 2.11202 -0.01289 0.00000 -0.00055 -0.00055 2.11147 R16 2.88090 0.01289 0.00000 0.01008 0.01022 2.89112 R17 2.10924 -0.01283 0.00000 -0.00056 -0.00056 2.10868 R18 2.11211 -0.01247 0.00000 -0.00123 -0.00123 2.11088 R19 2.64333 -0.00144 0.00000 -0.00117 -0.00111 2.64223 R20 2.30017 -0.02620 0.00000 -0.00050 -0.00050 2.29967 R21 2.64373 -0.00261 0.00000 -0.00403 -0.00393 2.63979 R22 2.30026 -0.02761 0.00000 -0.00044 -0.00044 2.29982 R23 2.06402 -0.00466 0.00000 -0.00021 -0.00021 2.06381 R24 2.53928 0.00035 0.00000 -0.00018 -0.00019 2.53910 R25 2.06427 -0.00427 0.00000 0.00005 0.00005 2.06432 A1 1.99326 -0.00753 0.00000 0.04476 0.04465 2.03791 A2 1.90064 -0.00064 0.00000 -0.01178 -0.01256 1.88809 A3 1.89445 -0.00219 0.00000 -0.03568 -0.03519 1.85927 A4 1.94941 0.00275 0.00000 0.00008 0.00024 1.94965 A5 1.82343 0.00764 0.00000 -0.00248 -0.00234 1.82109 A6 1.89883 0.00038 0.00000 0.00273 0.00230 1.90113 A7 1.98982 -0.00653 0.00000 0.05577 0.05534 2.04516 A8 1.88236 -0.00350 0.00000 0.00375 0.00241 1.88477 A9 1.79610 0.00140 0.00000 -0.06275 -0.06219 1.73391 A10 1.93545 0.00269 0.00000 0.00618 0.00558 1.94102 A11 1.96837 0.00223 0.00000 -0.00078 -0.00007 1.96831 A12 1.88345 0.00383 0.00000 -0.00855 -0.00922 1.87423 A13 1.73094 0.01510 0.00000 -0.06460 -0.06414 1.66679 A14 2.02025 -0.01575 0.00000 0.05294 0.05274 2.07299 A15 1.92787 -0.00814 0.00000 0.01033 0.00918 1.93705 A16 1.93231 -0.00238 0.00000 0.00108 0.00188 1.93419 A17 1.96163 -0.00204 0.00000 0.00283 0.00272 1.96435 A18 1.88910 0.01242 0.00000 -0.00520 -0.00597 1.88313 A19 1.71737 0.01808 0.00000 -0.06400 -0.06383 1.65354 A20 1.94107 -0.00247 0.00000 -0.00017 0.00050 1.94157 A21 1.81227 -0.00320 0.00000 0.00188 0.00183 1.81410 A22 2.05718 -0.01185 0.00000 0.04537 0.04515 2.10233 A23 2.00653 -0.00442 0.00000 0.00508 0.00374 2.01027 A24 1.90487 0.00572 0.00000 -0.00002 -0.00062 1.90424 A25 1.91029 -0.00472 0.00000 -0.01462 -0.01474 1.89555 A26 1.90610 0.00459 0.00000 0.00873 0.00839 1.91450 A27 1.91185 -0.00263 0.00000 0.00939 0.01009 1.92194 A28 1.87500 -0.00151 0.00000 0.00174 0.00189 1.87689 A29 1.93079 0.00401 0.00000 -0.00556 -0.00576 1.92502 A30 1.92932 0.00028 0.00000 0.00011 -0.00019 1.92913 A31 1.92086 -0.00079 0.00000 -0.00104 -0.00129 1.91957 A32 1.88482 0.00244 0.00000 0.02110 0.01981 1.90464 A33 1.90346 -0.00129 0.00000 0.00763 0.00747 1.91093 A34 1.98218 -0.00348 0.00000 -0.07780 -0.07767 1.90451 A35 1.92758 0.00316 0.00000 0.00403 0.00419 1.93178 A36 1.84198 0.00001 0.00000 0.05045 0.05001 1.89199 A37 1.93226 -0.00955 0.00000 0.00236 0.00222 1.93449 A38 2.31944 -0.01287 0.00000 -0.00096 -0.00089 2.31856 A39 2.03144 0.02245 0.00000 -0.00142 -0.00135 2.03009 A40 1.93821 -0.00357 0.00000 0.00034 0.00028 1.93849 A41 2.31529 -0.01842 0.00000 -0.00122 -0.00120 2.31409 A42 2.02951 0.02195 0.00000 0.00090 0.00093 2.03044 A43 1.91845 0.00867 0.00000 -0.00207 -0.00208 1.91637 A44 2.09261 0.00373 0.00000 -0.00056 -0.00052 2.09209 A45 1.99197 -0.00232 0.00000 0.00135 0.00126 1.99323 A46 2.19859 -0.00141 0.00000 -0.00081 -0.00076 2.19783 A47 1.98476 0.00402 0.00000 0.01175 0.01238 1.99714 A48 2.09650 0.00140 0.00000 -0.00575 -0.00606 2.09044 A49 2.20191 -0.00542 0.00000 -0.00602 -0.00634 2.19557 D1 -3.11317 0.00273 0.00000 0.00002 0.00029 -3.11288 D2 1.01256 0.00634 0.00000 -0.04885 -0.04953 0.96303 D3 -0.97558 0.00279 0.00000 -0.01225 -0.01316 -0.98874 D4 -0.92088 0.00027 0.00000 0.02398 0.02432 -0.89657 D5 -3.07834 0.00389 0.00000 -0.02489 -0.02551 -3.10384 D6 1.21671 0.00033 0.00000 0.01171 0.01086 1.22757 D7 1.14378 -0.00088 0.00000 0.00027 0.00121 1.14499 D8 -1.01367 0.00273 0.00000 -0.04860 -0.04861 -1.06229 D9 -3.00181 -0.00082 0.00000 -0.01200 -0.01224 -3.01406 D10 -0.01011 -0.00018 0.00000 0.01549 0.01481 0.00471 D11 2.16010 -0.00472 0.00000 0.03155 0.03158 2.19168 D12 -2.07672 -0.00098 0.00000 0.03251 0.03212 -2.04461 D13 -2.17651 0.00435 0.00000 -0.00382 -0.00446 -2.18097 D14 -0.00630 -0.00019 0.00000 0.01223 0.01230 0.00600 D15 2.04006 0.00355 0.00000 0.01319 0.01284 2.05289 D16 2.05699 -0.00191 0.00000 -0.00565 -0.00595 2.05103 D17 -2.05599 -0.00645 0.00000 0.01040 0.01081 -2.04518 D18 -0.00963 -0.00272 0.00000 0.01136 0.01135 0.00172 D19 2.14938 -0.00450 0.00000 0.02730 0.02740 2.17678 D20 -1.00256 -0.00082 0.00000 0.02581 0.02586 -0.97669 D21 0.01616 0.00120 0.00000 -0.00544 -0.00540 0.01076 D22 -3.13577 0.00487 0.00000 -0.00694 -0.00694 3.14047 D23 -2.06799 -0.00629 0.00000 -0.00554 -0.00555 -2.07354 D24 1.06326 -0.00261 0.00000 -0.00703 -0.00709 1.05617 D25 -0.95724 -0.00667 0.00000 0.06794 0.06755 -0.88969 D26 -3.12987 -0.00345 0.00000 0.15140 0.15153 -2.97835 D27 1.15985 -0.00409 0.00000 0.07714 0.07673 1.23658 D28 3.13585 0.00222 0.00000 -0.00916 -0.00919 3.12667 D29 0.96322 0.00543 0.00000 0.07429 0.07479 1.03801 D30 -1.03024 0.00480 0.00000 0.00003 -0.00001 -1.03025 D31 0.97195 -0.00491 0.00000 -0.00640 -0.00644 0.96551 D32 -1.20069 -0.00169 0.00000 0.07706 0.07753 -1.12315 D33 3.08904 -0.00233 0.00000 0.00280 0.00274 3.09178 D34 0.97500 0.00157 0.00000 -0.02082 -0.02078 0.95422 D35 -2.17167 0.00299 0.00000 -0.02387 -0.02386 -2.19553 D36 3.12694 -0.00422 0.00000 0.00560 0.00600 3.13294 D37 -0.01973 -0.00280 0.00000 0.00256 0.00292 -0.01681 D38 -1.01234 0.00336 0.00000 0.00688 0.00651 -1.00584 D39 2.12417 0.00478 0.00000 0.00383 0.00343 2.12760 D40 3.11988 -0.00021 0.00000 -0.00680 -0.00692 3.11296 D41 1.03488 -0.00411 0.00000 0.01637 0.01738 1.05227 D42 -1.25051 0.00458 0.00000 -0.03799 -0.03782 -1.28833 D43 -1.09676 -0.00045 0.00000 -0.02304 -0.02437 -1.12113 D44 3.10143 -0.00436 0.00000 0.00012 -0.00006 3.10137 D45 0.81604 0.00433 0.00000 -0.05423 -0.05527 0.76077 D46 1.05737 -0.00246 0.00000 0.01897 0.01853 1.07591 D47 -1.02762 -0.00637 0.00000 0.04213 0.04284 -0.98479 D48 2.97017 0.00232 0.00000 -0.01222 -0.01237 2.95781 D49 -2.94359 -0.00614 0.00000 0.04430 0.04436 -2.89924 D50 -0.89540 -0.00802 0.00000 0.04303 0.04294 -0.85247 D51 1.21987 -0.00644 0.00000 0.05447 0.05448 1.27435 D52 -0.99199 0.00186 0.00000 -0.00473 -0.00457 -0.99656 D53 1.05620 -0.00002 0.00000 -0.00600 -0.00599 1.05021 D54 -3.11170 0.00156 0.00000 0.00545 0.00555 -3.10616 D55 1.16528 0.00613 0.00000 -0.00400 -0.00398 1.16130 D56 -3.06972 0.00425 0.00000 -0.00526 -0.00540 -3.07512 D57 -0.95444 0.00583 0.00000 0.00618 0.00614 -0.94830 D58 1.91934 0.01144 0.00000 -0.06971 -0.06955 1.84979 D59 -1.22725 0.01153 0.00000 -0.07367 -0.07345 -1.30071 D60 0.00398 -0.00108 0.00000 0.00106 0.00118 0.00517 D61 3.14058 -0.00098 0.00000 -0.00290 -0.00272 3.13786 D62 -2.13551 -0.00542 0.00000 0.00149 0.00121 -2.13430 D63 1.00109 -0.00533 0.00000 -0.00247 -0.00269 0.99839 D64 0.00054 0.00341 0.00000 -0.01426 -0.01431 -0.01377 D65 -3.11970 0.00501 0.00000 -0.01499 -0.01514 -3.13484 D66 -1.85465 -0.01424 0.00000 0.05763 0.05769 -1.79696 D67 1.30829 -0.01264 0.00000 0.05691 0.05686 1.36516 D68 2.07196 0.00154 0.00000 -0.01346 -0.01306 2.05890 D69 -1.04828 0.00314 0.00000 -0.01419 -0.01389 -1.06217 D70 -0.00735 -0.00434 0.00000 -0.00565 -0.00584 -0.01318 D71 2.10802 -0.00417 0.00000 -0.03293 -0.03247 2.07556 D72 -2.10996 -0.00425 0.00000 -0.01708 -0.01704 -2.12700 D73 -2.11467 0.00068 0.00000 0.00998 0.00966 -2.10501 D74 0.00070 0.00086 0.00000 -0.01730 -0.01697 -0.01627 D75 2.06590 0.00078 0.00000 -0.00145 -0.00155 2.06436 D76 2.09384 -0.00017 0.00000 0.01128 0.01108 2.10493 D77 -2.07397 0.00001 0.00000 -0.01600 -0.01555 -2.08952 D78 -0.00877 -0.00007 0.00000 -0.00015 -0.00012 -0.00889 D79 -0.01652 0.00092 0.00000 -0.00349 -0.00354 -0.02006 D80 3.13353 -0.00189 0.00000 -0.00226 -0.00228 3.13125 D81 0.00980 -0.00275 0.00000 0.01148 0.01152 0.02132 D82 3.13388 -0.00455 0.00000 0.01205 0.01217 -3.13713 D83 0.00751 0.00337 0.00000 -0.00482 -0.00489 0.00262 D84 -3.12864 0.00183 0.00000 -0.00156 -0.00160 -3.13025 D85 -3.13943 0.00349 0.00000 -0.00906 -0.00907 3.13468 D86 0.00760 0.00194 0.00000 -0.00580 -0.00578 0.00182 Item Value Threshold Converged? Maximum Force 0.056952 0.000450 NO RMS Force 0.009185 0.000300 NO Maximum Displacement 0.180573 0.001800 NO RMS Displacement 0.045910 0.001200 NO Predicted change in Energy= 3.154637D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.009706 0.808579 2.317579 2 6 0 1.482512 0.019440 3.367450 3 6 0 1.356335 2.598228 3.291914 4 6 0 -0.067492 2.354567 2.277293 5 1 0 0.039371 0.369502 1.290851 6 1 0 -0.084806 2.731644 1.226122 7 1 0 1.331228 3.712449 3.245584 8 1 0 1.561334 -1.091951 3.378124 9 6 0 1.318561 2.111735 4.747070 10 1 0 2.177660 2.564735 5.296313 11 1 0 0.379949 2.466664 5.238483 12 6 0 1.404468 0.584953 4.793901 13 1 0 2.321499 0.287531 5.355822 14 1 0 0.515669 0.155648 5.316861 15 6 0 -1.273626 0.387399 2.993650 16 6 0 -1.390182 2.670587 2.938282 17 8 0 -2.053674 1.501477 3.318201 18 8 0 -1.964845 3.717678 3.171688 19 8 0 -1.737440 -0.699298 3.285006 20 6 0 2.584612 2.021650 2.643669 21 1 0 3.329325 2.686864 2.201384 22 6 0 2.651005 0.680286 2.684675 23 1 0 3.461178 0.068043 2.282065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.973355 0.000000 3 C 2.442454 2.582977 0.000000 4 C 1.548438 3.007286 1.765251 0.000000 5 H 1.117067 2.552932 3.271982 2.219227 0.000000 6 H 2.213231 3.794446 2.522338 1.116892 2.366289 7 H 3.322660 3.698114 1.115467 2.176660 4.082299 8 H 2.672887 1.114234 3.696874 3.967794 2.967983 9 C 3.051843 2.511559 1.534790 2.842518 4.076414 10 H 4.081295 3.268374 2.166405 3.768205 5.043318 11 H 3.379054 3.271898 2.181690 2.996902 4.483066 12 C 2.850884 1.536443 2.512281 3.410501 3.765802 13 H 3.853154 2.174717 3.245084 4.411037 4.662490 14 H 3.110950 2.180262 3.282275 3.796617 4.059723 15 C 1.510432 2.805604 3.448684 2.416128 2.150303 16 C 2.410815 3.932573 2.770135 1.512046 3.170589 17 O 2.395597 3.834510 3.582138 2.399202 3.126076 18 O 3.618177 5.059600 3.506830 2.501592 4.331825 19 O 2.502425 3.300223 4.521634 3.623576 2.876811 20 C 2.864964 2.397358 1.503772 2.697911 3.322343 21 H 3.815931 3.447547 2.256059 3.413876 4.125899 22 C 2.669772 1.506079 2.392365 3.218603 2.976570 23 H 3.530201 2.257331 3.442672 4.204726 3.575213 6 7 8 9 10 6 H 0.000000 7 H 2.654309 0.000000 8 H 4.686232 4.811733 0.000000 9 C 3.840678 2.194745 3.492357 0.000000 10 H 4.659729 2.497837 4.175005 1.115764 0.000000 11 H 4.047871 2.535461 4.185732 1.117343 1.801313 12 C 4.422134 3.490542 2.200236 1.529914 2.183983 13 H 5.368278 4.142922 2.528262 2.168913 2.282518 14 H 4.871394 4.195970 2.531525 2.189880 2.926831 15 C 3.167480 4.231393 3.220760 3.573129 4.685555 16 C 2.153886 2.930185 4.802249 3.304741 4.277969 17 O 3.125148 4.043665 4.449465 3.712957 4.790369 18 O 2.879589 3.296905 5.967335 3.980155 4.796213 19 O 4.329153 5.374178 3.323366 4.402123 5.479716 20 C 3.104727 2.189081 3.358725 2.456685 2.738079 21 H 3.550977 2.476807 4.334738 3.294611 3.304518 22 C 3.717542 3.354168 2.192961 2.842170 3.255128 23 H 4.558924 4.329751 2.481197 3.852756 4.119051 11 12 13 14 15 11 H 0.000000 12 C 2.188180 0.000000 13 H 2.920959 1.115867 0.000000 14 H 2.316325 1.117030 1.811058 0.000000 15 C 3.478064 3.232974 4.302877 2.941530 0.000000 16 C 2.909618 3.950096 5.029913 3.951560 2.286831 17 O 3.246781 3.869942 4.976715 3.522416 1.398205 18 O 3.366710 4.878300 5.908391 4.841774 3.405912 19 O 4.280506 3.714520 4.662306 3.152122 1.216932 20 C 3.433896 2.842593 3.229887 3.861146 4.204672 21 H 4.239255 3.852823 4.089375 4.902032 5.205995 22 C 3.856266 2.451892 2.719900 3.429768 3.947654 23 H 4.897730 3.287334 3.285578 4.230093 4.798615 16 17 18 19 20 16 C 0.000000 17 O 1.396918 0.000000 18 O 1.217011 2.222814 0.000000 19 O 3.405427 2.223627 4.424278 0.000000 20 C 4.038181 4.715853 4.883941 5.147331 0.000000 21 H 4.776718 5.623976 5.480174 6.189705 1.092119 22 C 4.511852 4.817646 5.546982 4.639192 1.343632 23 H 5.544325 5.791537 6.599468 5.349798 2.171567 21 22 23 21 H 0.000000 22 C 2.172567 0.000000 23 H 2.623379 1.092389 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 6 0 0.147004 0.596215 -0.959989 2 6 0 -1.523413 1.179553 -0.086175 3 6 0 -0.958538 -1.337652 0.041769 4 6 0 0.486739 -0.912278 -0.878200 5 1 0 0.133294 0.959955 -2.016088 6 1 0 0.658770 -1.344008 -1.893810 7 1 0 -0.742156 -2.431218 0.081220 8 1 0 -1.788955 2.258815 -0.164912 9 6 0 -1.130080 -0.764147 1.455009 10 1 0 -1.945097 -1.325380 1.970464 11 1 0 -0.191487 -0.919655 2.040939 12 6 0 -1.475701 0.724353 1.380513 13 1 0 -2.475115 0.891362 1.847889 14 1 0 -0.720872 1.332884 1.935200 15 6 0 1.277247 1.274764 -0.222748 16 6 0 1.781125 -0.952354 -0.097660 17 8 0 2.202562 0.335353 0.242308 18 8 0 2.501431 -1.867233 0.256276 19 8 0 1.524222 2.441318 0.020312 20 6 0 -2.205226 -1.024278 -0.738548 21 1 0 -2.785866 -1.834673 -1.184463 22 6 0 -2.499945 0.285026 -0.803450 23 1 0 -3.363506 0.721204 -1.310723 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2717172 0.7968555 0.6255540 Standard basis: 6-31G(d,p) (6D, 7F) There are 245 symmetry adapted cartesian basis functions of A symmetry. There are 245 symmetry adapted basis functions of A symmetry. 245 basis functions, 434 primitive gaussians, 245 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 808.9421692119 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 245 RedAO= T EigKep= 1.04D-03 NBF= 245 NBsUse= 245 1.00D-06 EigRej= -1.00D+00 NBFU= 245 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\final project\Dielsalder_react_prod_exo_Qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999761 0.004427 0.009451 -0.019195 Ang= 2.50 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.686951936 A.U. after 13 cycles NFock= 13 Conv=0.42D-08 -V/T= 2.0103 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 6 -0.004188791 -0.035414416 0.005121740 2 6 -0.005881952 0.021123327 -0.026266089 3 6 -0.013268826 0.066892324 -0.033260756 4 6 0.039892431 -0.048747413 0.030472351 5 1 0.006459390 -0.001753902 0.018540463 6 1 0.014631636 0.004781783 0.020186427 7 1 0.012457587 -0.011465608 0.008637392 8 1 -0.015383049 0.014736442 -0.009163914 9 6 -0.022150429 0.010649102 0.006056575 10 1 -0.011814026 -0.001770521 -0.009641228 11 1 0.012246132 -0.002671001 -0.003174480 12 6 -0.013062980 -0.015018927 0.009836588 13 1 -0.012004175 -0.002279062 -0.007087319 14 1 0.012507156 0.003208901 -0.003986058 15 6 -0.027940692 -0.026104823 0.009223429 16 6 -0.031812443 0.020529794 0.019738859 17 8 0.024099695 0.004161388 -0.007334384 18 8 0.026070321 -0.013721155 -0.012507163 19 8 0.022303310 0.015355711 -0.009767538 20 6 -0.005748905 0.001928773 -0.005658407 21 1 -0.002295378 -0.004974315 0.000193593 22 6 -0.003450502 -0.004344208 0.000018970 23 1 -0.001665508 0.004897804 -0.000179051 ------------------------------------------------------------------- Cartesian Forces: Max 0.066892324 RMS 0.018259093 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.059005662 RMS 0.009967429 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 --- 0.00203 0.00426 0.00796 0.01139 0.01354 Eigenvalues --- 0.01569 0.01859 0.02235 0.02478 0.02750 Eigenvalues --- 0.03235 0.03361 0.03394 0.03498 0.03906 Eigenvalues --- 0.04058 0.04142 0.04216 0.04344 0.04580 Eigenvalues --- 0.04729 0.04964 0.05100 0.06762 0.06877 Eigenvalues --- 0.06990 0.07770 0.08191 0.08635 0.08907 Eigenvalues --- 0.10021 0.10729 0.11054 0.11425 0.12304 Eigenvalues --- 0.14415 0.16426 0.17245 0.19226 0.21727 Eigenvalues --- 0.22724 0.23177 0.23708 0.25292 0.25356 Eigenvalues --- 0.27378 0.28420 0.28567 0.28799 0.28894 Eigenvalues --- 0.28919 0.29272 0.29376 0.29539 0.29810 Eigenvalues --- 0.30420 0.30993 0.34408 0.34568 0.34677 Eigenvalues --- 0.51627 0.81233 0.825951000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: D14 D15 D23 D13 D24 1 0.22504 0.20969 -0.19961 0.19204 -0.19203 D11 D17 D12 D18 D19 1 0.18925 0.18670 0.17390 0.17135 -0.16729 QST in optimization variable space. Eigenvectors 1 and 14 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 -0.25998 0.25998 -0.02033 0.03498 2 R2 0.01286 -0.01286 0.00598 0.00426 3 R3 0.05435 -0.05435 -0.01136 0.00796 4 R4 0.00693 -0.00693 0.00441 0.01139 5 R5 0.05423 -0.05423 0.00319 0.01354 6 R6 -0.01886 0.01886 0.00790 0.01569 7 R7 -0.02381 0.02381 -0.01142 0.01859 8 R8 -0.03785 0.03785 0.00242 0.02235 9 R9 0.03714 -0.03714 -0.01023 0.02478 10 R10 0.00444 -0.00444 0.00028 0.02750 11 R11 0.00891 -0.00891 0.00095 0.03235 12 R12 0.05682 -0.05682 0.00572 0.03361 13 R13 -0.01540 0.01540 -0.01156 0.03394 14 R14 0.04725 -0.04725 -0.00199 0.00203 15 R15 0.04622 -0.04622 0.00064 0.03906 16 R16 -0.06307 0.06307 0.00070 0.04058 17 R17 0.04580 -0.04580 -0.00204 0.04142 18 R18 0.05059 -0.05059 -0.00166 0.04216 19 R19 0.00377 -0.00377 -0.00721 0.04344 20 R20 0.04104 -0.04104 -0.00662 0.04580 21 R21 0.02186 -0.02186 -0.00703 0.04729 22 R22 0.03992 -0.03992 -0.01361 0.04964 23 R23 0.01403 -0.01403 -0.00071 0.05100 24 R24 0.00576 -0.00576 -0.00598 0.06762 25 R25 0.01026 -0.01026 -0.00370 0.06877 26 A1 -0.07877 0.07877 -0.00153 0.06990 27 A2 0.07063 -0.07063 0.00044 0.07770 28 A3 0.10355 -0.10355 -0.00395 0.08191 29 A4 -0.05528 0.05528 0.00388 0.08635 30 A5 -0.02945 0.02945 0.00439 0.08907 31 A6 -0.00317 0.00317 -0.00138 0.10021 32 A7 -0.04434 0.04434 0.01239 0.10729 33 A8 -0.00207 0.00207 -0.01448 0.11054 34 A9 0.11210 -0.11210 0.02125 0.11425 35 A10 -0.04182 0.04182 -0.01396 0.12304 36 A11 -0.01725 0.01725 -0.00252 0.14415 37 A12 0.01166 -0.01166 -0.01236 0.16426 38 A13 0.08451 -0.08451 0.00553 0.17245 39 A14 -0.03514 0.03514 -0.00474 0.19226 40 A15 0.00231 -0.00231 -0.01828 0.21727 41 A16 0.00890 -0.00890 -0.00254 0.22724 42 A17 0.01167 -0.01167 -0.00056 0.23177 43 A18 -0.05512 0.05512 0.00101 0.23708 44 A19 0.09426 -0.09426 -0.00478 0.25292 45 A20 0.00471 -0.00471 0.00303 0.25356 46 A21 0.02170 -0.02170 0.00640 0.27378 47 A22 -0.06866 0.06866 -0.00090 0.28420 48 A23 0.00771 -0.00771 -0.01225 0.28567 49 A24 -0.02724 0.02724 -0.00853 0.28799 50 A25 0.05733 -0.05733 0.00840 0.28894 51 A26 -0.04817 0.04817 -0.00992 0.28919 52 A27 -0.00615 0.00615 0.00577 0.29272 53 A28 0.00801 -0.00801 -0.00264 0.29376 54 A29 0.00519 -0.00519 -0.00022 0.29539 55 A30 -0.01496 0.01496 -0.00495 0.29810 56 A31 0.01101 -0.01101 -0.00255 0.30420 57 A32 -0.00825 0.00825 -0.00968 0.30993 58 A33 -0.02179 0.02179 0.01446 0.34408 59 A34 0.15635 -0.15635 -0.01000 0.34568 60 A35 -0.03484 0.03484 -0.00037 0.34677 61 A36 -0.10318 0.10318 0.00264 0.51627 62 A37 0.02875 -0.02875 0.00066 0.81233 63 A38 0.04969 -0.04969 -0.01576 0.82595 64 A39 -0.07896 0.07896 0.000001000.00000 65 A40 -0.00054 0.00054 0.000001000.00000 66 A41 0.08251 -0.08251 0.000001000.00000 67 A42 -0.08185 0.08185 0.000001000.00000 68 A43 -0.02074 0.02074 0.000001000.00000 69 A44 -0.02632 0.02632 0.000001000.00000 70 A45 0.00387 -0.00387 0.000001000.00000 71 A46 0.02226 -0.02226 0.000001000.00000 72 A47 -0.02554 0.02554 0.000001000.00000 73 A48 -0.01423 0.01423 0.000001000.00000 74 A49 0.03955 -0.03955 0.000001000.00000 75 D1 -0.00441 0.00441 0.000001000.00000 76 D2 0.08944 -0.08944 0.000001000.00000 77 D3 0.03070 -0.03070 0.000001000.00000 78 D4 -0.08044 0.08044 0.000001000.00000 79 D5 0.01341 -0.01341 0.000001000.00000 80 D6 -0.04533 0.04533 0.000001000.00000 81 D7 0.00498 -0.00498 0.000001000.00000 82 D8 0.09883 -0.09883 0.000001000.00000 83 D9 0.04009 -0.04009 0.000001000.00000 84 D10 -0.03501 0.03501 0.000001000.00000 85 D11 -0.06088 0.06088 0.000001000.00000 86 D12 -0.07837 0.07837 0.000001000.00000 87 D13 -0.01793 0.01793 0.000001000.00000 88 D14 -0.04380 0.04380 0.000001000.00000 89 D15 -0.06129 0.06129 0.000001000.00000 90 D16 0.03037 -0.03037 0.000001000.00000 91 D17 0.00450 -0.00450 0.000001000.00000 92 D18 -0.01299 0.01299 0.000001000.00000 93 D19 -0.03474 0.03474 0.000001000.00000 94 D20 -0.09177 0.09177 0.000001000.00000 95 D21 0.01959 -0.01959 0.000001000.00000 96 D22 -0.03744 0.03744 0.000001000.00000 97 D23 0.10131 -0.10131 0.000001000.00000 98 D24 0.04428 -0.04428 0.000001000.00000 99 D25 -0.16713 0.16713 0.000001000.00000 100 D26 -0.36021 0.36021 0.000001000.00000 101 D27 -0.21747 0.21747 0.000001000.00000 102 D28 -0.07629 0.07629 0.000001000.00000 103 D29 -0.26937 0.26937 0.000001000.00000 104 D30 -0.12663 0.12663 0.000001000.00000 105 D31 -0.03602 0.03602 0.000001000.00000 106 D32 -0.22911 0.22911 0.000001000.00000 107 D33 -0.08636 0.08636 0.000001000.00000 108 D34 0.05524 -0.05524 0.000001000.00000 109 D35 0.02735 -0.02735 0.000001000.00000 110 D36 0.06410 -0.06410 0.000001000.00000 111 D37 0.03621 -0.03621 0.000001000.00000 112 D38 0.00843 -0.00843 0.000001000.00000 113 D39 -0.01946 0.01946 0.000001000.00000 114 D40 0.02555 -0.02555 0.000001000.00000 115 D41 -0.01924 0.01924 0.000001000.00000 116 D42 0.10098 -0.10098 0.000001000.00000 117 D43 0.07896 -0.07896 0.000001000.00000 118 D44 0.03418 -0.03418 0.000001000.00000 119 D45 0.15440 -0.15440 0.000001000.00000 120 D46 -0.02852 0.02852 0.000001000.00000 121 D47 -0.07331 0.07331 0.000001000.00000 122 D48 0.04691 -0.04691 0.000001000.00000 123 D49 -0.12901 0.12901 0.000001000.00000 124 D50 -0.11348 0.11348 0.000001000.00000 125 D51 -0.16763 0.16763 0.000001000.00000 126 D52 -0.03485 0.03485 0.000001000.00000 127 D53 -0.01933 0.01933 0.000001000.00000 128 D54 -0.07347 0.07347 0.000001000.00000 129 D55 -0.05161 0.05161 0.000001000.00000 130 D56 -0.03608 0.03608 0.000001000.00000 131 D57 -0.09023 0.09023 0.000001000.00000 132 D58 0.16113 -0.16113 0.000001000.00000 133 D59 0.13903 -0.13903 0.000001000.00000 134 D60 0.05255 -0.05255 0.000001000.00000 135 D61 0.03044 -0.03044 0.000001000.00000 136 D62 0.07228 -0.07228 0.000001000.00000 137 D63 0.05017 -0.05017 0.000001000.00000 138 D64 0.00317 -0.00317 0.000001000.00000 139 D65 -0.00352 0.00352 0.000001000.00000 140 D66 -0.12058 0.12058 0.000001000.00000 141 D67 -0.12727 0.12727 0.000001000.00000 142 D68 0.00727 -0.00727 0.000001000.00000 143 D69 0.00058 -0.00058 0.000001000.00000 144 D70 0.09653 -0.09653 0.000001000.00000 145 D71 0.18943 -0.18943 0.000001000.00000 146 D72 0.13928 -0.13928 0.000001000.00000 147 D73 0.02602 -0.02602 0.000001000.00000 148 D74 0.11892 -0.11892 0.000001000.00000 149 D75 0.06877 -0.06877 0.000001000.00000 150 D76 0.02222 -0.02222 0.000001000.00000 151 D77 0.11513 -0.11513 0.000001000.00000 152 D78 0.06498 -0.06498 0.000001000.00000 153 D79 -0.01823 0.01823 0.000001000.00000 154 D80 0.02759 -0.02759 0.000001000.00000 155 D81 0.00879 -0.00879 0.000001000.00000 156 D82 0.01625 -0.01625 0.000001000.00000 157 D83 -0.02208 0.02208 0.000001000.00000 158 D84 0.00808 -0.00808 0.000001000.00000 159 D85 -0.04605 0.04605 0.000001000.00000 160 D86 -0.01589 0.01589 0.000001000.00000 RFO step: Lambda0=4.430798761D-02 Lambda=-3.13198825D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.305 Iteration 1 RMS(Cart)= 0.05140117 RMS(Int)= 0.00362624 Iteration 2 RMS(Cart)= 0.00355128 RMS(Int)= 0.00077993 Iteration 3 RMS(Cart)= 0.00002954 RMS(Int)= 0.00077923 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00077923 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.72910 -0.05901 0.00000 0.04808 0.04795 3.77705 R2 2.92612 -0.00175 0.00000 -0.00712 -0.00762 2.91850 R3 2.11095 -0.01618 0.00000 -0.04404 -0.04404 2.06692 R4 2.85430 -0.00761 0.00000 -0.00298 -0.00298 2.85132 R5 2.10560 -0.01587 0.00000 -0.04423 -0.04423 2.06137 R6 2.90346 0.00049 0.00000 0.01763 0.01816 2.92162 R7 2.84608 0.00141 0.00000 0.02055 0.02100 2.86708 R8 3.33584 -0.04564 0.00000 -0.04242 -0.04270 3.29314 R9 2.10793 -0.01209 0.00000 -0.03041 -0.03041 2.07751 R10 2.90033 -0.00519 0.00000 -0.00169 -0.00151 2.89883 R11 2.84172 -0.00541 0.00000 -0.00410 -0.00488 2.83683 R12 2.11062 -0.01761 0.00000 -0.04640 -0.04640 2.06422 R13 2.85735 -0.00287 0.00000 0.01356 0.01364 2.87099 R14 2.10849 -0.01456 0.00000 -0.03873 -0.03873 2.06976 R15 2.11147 -0.01254 0.00000 -0.03795 -0.03795 2.07352 R16 2.89112 0.01287 0.00000 0.04959 0.05068 2.94180 R17 2.10868 -0.01283 0.00000 -0.03774 -0.03774 2.07095 R18 2.11088 -0.01305 0.00000 -0.04106 -0.04106 2.06982 R19 2.64223 -0.00075 0.00000 -0.00405 -0.00423 2.63800 R20 2.29967 -0.02455 0.00000 -0.03361 -0.03361 2.26606 R21 2.63979 -0.00201 0.00000 -0.01725 -0.01737 2.62242 R22 2.29982 -0.02651 0.00000 -0.03267 -0.03267 2.26715 R23 2.06381 -0.00467 0.00000 -0.01140 -0.01140 2.05240 R24 2.53910 0.00328 0.00000 -0.00574 -0.00613 2.53297 R25 2.06432 -0.00391 0.00000 -0.00861 -0.00861 2.05570 A1 2.03791 -0.01166 0.00000 0.04481 0.04486 2.08277 A2 1.88809 -0.00023 0.00000 -0.05199 -0.05377 1.83432 A3 1.85927 -0.00204 0.00000 -0.06451 -0.06481 1.79445 A4 1.94965 0.00421 0.00000 0.04440 0.04513 1.99477 A5 1.82109 0.01015 0.00000 0.02244 0.02292 1.84401 A6 1.90113 0.00017 0.00000 0.00028 -0.00330 1.89784 A7 2.04516 -0.00999 0.00000 0.00767 0.00687 2.05203 A8 1.88477 -0.00472 0.00000 0.00763 0.00638 1.89115 A9 1.73391 0.00458 0.00000 -0.06143 -0.06070 1.67321 A10 1.94102 0.00411 0.00000 0.03213 0.03265 1.97367 A11 1.96831 0.00191 0.00000 0.01380 0.01315 1.98145 A12 1.87423 0.00492 0.00000 -0.01020 -0.01105 1.86318 A13 1.66679 0.01829 0.00000 -0.02612 -0.02647 1.64033 A14 2.07299 -0.02039 0.00000 -0.00231 -0.00345 2.06954 A15 1.93705 -0.00766 0.00000 -0.01048 -0.01026 1.92679 A16 1.93419 -0.00320 0.00000 -0.00843 -0.00788 1.92631 A17 1.96435 -0.00284 0.00000 -0.01053 -0.01087 1.95348 A18 1.88313 0.01495 0.00000 0.04732 0.04702 1.93015 A19 1.65354 0.02218 0.00000 -0.03835 -0.03925 1.61428 A20 1.94157 -0.00382 0.00000 -0.00322 -0.00214 1.93943 A21 1.81410 -0.00472 0.00000 -0.01738 -0.01782 1.79628 A22 2.10233 -0.01449 0.00000 0.02880 0.02906 2.13139 A23 2.01027 -0.00424 0.00000 -0.00797 -0.00923 2.00104 A24 1.90424 0.00759 0.00000 0.02127 0.02069 1.92494 A25 1.89555 -0.00529 0.00000 -0.04148 -0.04084 1.85470 A26 1.91450 0.00536 0.00000 0.03673 0.03652 1.95102 A27 1.92194 -0.00353 0.00000 0.00137 0.00001 1.92195 A28 1.87689 -0.00165 0.00000 -0.00765 -0.00732 1.86957 A29 1.92502 0.00386 0.00000 -0.00185 -0.00241 1.92261 A30 1.92913 0.00123 0.00000 0.01203 0.01217 1.94130 A31 1.91957 0.00038 0.00000 -0.01007 -0.01158 1.90799 A32 1.90464 -0.00074 0.00000 0.00258 -0.00133 1.90331 A33 1.91093 -0.00175 0.00000 0.01666 0.01664 1.92757 A34 1.90451 0.00060 0.00000 -0.10913 -0.10984 1.79467 A35 1.93178 0.00324 0.00000 0.02839 0.02917 1.96095 A36 1.89199 -0.00180 0.00000 0.07198 0.07244 1.96443 A37 1.93449 -0.01110 0.00000 -0.02266 -0.02295 1.91154 A38 2.31856 -0.01155 0.00000 -0.04255 -0.04282 2.27574 A39 2.03009 0.02269 0.00000 0.06565 0.06525 2.09534 A40 1.93849 -0.00280 0.00000 0.00031 0.00049 1.93897 A41 2.31409 -0.01917 0.00000 -0.06757 -0.06766 2.24643 A42 2.03044 0.02193 0.00000 0.06715 0.06706 2.09750 A43 1.91637 0.00852 0.00000 0.01764 0.01753 1.93390 A44 2.09209 0.00417 0.00000 0.02212 0.02239 2.11449 A45 1.99323 -0.00299 0.00000 -0.00357 -0.00436 1.98887 A46 2.19783 -0.00118 0.00000 -0.01836 -0.01808 2.17975 A47 1.99714 0.00344 0.00000 0.01586 0.01622 2.01336 A48 2.09044 0.00174 0.00000 0.01473 0.01440 2.10484 A49 2.19557 -0.00516 0.00000 -0.03040 -0.03072 2.16485 D1 -3.11288 0.00287 0.00000 0.00329 0.00256 -3.11032 D2 0.96303 0.00921 0.00000 -0.05344 -0.05449 0.90854 D3 -0.98874 0.00336 0.00000 -0.01907 -0.01978 -1.00852 D4 -0.89657 -0.00078 0.00000 0.05392 0.05204 -0.84453 D5 -3.10384 0.00556 0.00000 -0.00281 -0.00501 -3.10886 D6 1.22757 -0.00029 0.00000 0.03156 0.02970 1.25728 D7 1.14499 -0.00175 0.00000 -0.00527 -0.00437 1.14062 D8 -1.06229 0.00458 0.00000 -0.06200 -0.06142 -1.12371 D9 -3.01406 -0.00126 0.00000 -0.02763 -0.02671 -3.04076 D10 0.00471 -0.00036 0.00000 0.02426 0.02400 0.02871 D11 2.19168 -0.00642 0.00000 0.03527 0.03559 2.22726 D12 -2.04461 -0.00200 0.00000 0.04890 0.04880 -1.99581 D13 -2.18097 0.00601 0.00000 0.01947 0.01837 -2.16261 D14 0.00600 -0.00004 0.00000 0.03048 0.02995 0.03595 D15 2.05289 0.00437 0.00000 0.04410 0.04317 2.09606 D16 2.05103 -0.00219 0.00000 -0.01594 -0.01621 2.03482 D17 -2.04518 -0.00824 0.00000 -0.00492 -0.00463 -2.04981 D18 0.00172 -0.00382 0.00000 0.00870 0.00858 0.01030 D19 2.17678 -0.00709 0.00000 0.01362 0.01309 2.18988 D20 -0.97669 -0.00234 0.00000 0.06326 0.06208 -0.91461 D21 0.01076 0.00209 0.00000 -0.01746 -0.01719 -0.00643 D22 3.14047 0.00685 0.00000 0.03218 0.03180 -3.11092 D23 -2.07354 -0.00836 0.00000 -0.08134 -0.08151 -2.15505 D24 1.05617 -0.00360 0.00000 -0.03170 -0.03252 1.02364 D25 -0.88969 -0.00966 0.00000 0.11022 0.10973 -0.77996 D26 -2.97835 -0.01017 0.00000 0.24839 0.24863 -2.72971 D27 1.23658 -0.00653 0.00000 0.14983 0.14958 1.38616 D28 3.12667 0.00399 0.00000 0.07024 0.06950 -3.08702 D29 1.03801 0.00348 0.00000 0.20842 0.20840 1.24641 D30 -1.03025 0.00712 0.00000 0.10985 0.10934 -0.92090 D31 0.96551 -0.00435 0.00000 0.03947 0.03932 1.00482 D32 -1.12315 -0.00486 0.00000 0.17764 0.17822 -0.94493 D33 3.09178 -0.00121 0.00000 0.07907 0.07917 -3.11224 D34 0.95422 0.00236 0.00000 -0.03361 -0.03347 0.92075 D35 -2.19553 0.00416 0.00000 -0.00873 -0.00839 -2.20392 D36 3.13294 -0.00573 0.00000 -0.05612 -0.05633 3.07661 D37 -0.01681 -0.00393 0.00000 -0.03125 -0.03125 -0.04806 D38 -1.00584 0.00414 0.00000 -0.01387 -0.01412 -1.01995 D39 2.12760 0.00594 0.00000 0.01100 0.01097 2.13857 D40 3.11296 0.00005 0.00000 -0.01863 -0.01824 3.09472 D41 1.05227 -0.00510 0.00000 0.00084 0.00133 1.05360 D42 -1.28833 0.00525 0.00000 -0.06015 -0.05990 -1.34822 D43 -1.12113 0.00040 0.00000 -0.04718 -0.04623 -1.16736 D44 3.10137 -0.00476 0.00000 -0.02770 -0.02666 3.07470 D45 0.76077 0.00560 0.00000 -0.08869 -0.08789 0.67288 D46 1.07591 -0.00322 0.00000 0.00871 0.00878 1.08469 D47 -0.98479 -0.00838 0.00000 0.02819 0.02835 -0.95644 D48 2.95781 0.00198 0.00000 -0.03280 -0.03287 2.92493 D49 -2.89924 -0.00681 0.00000 0.07528 0.07580 -2.82343 D50 -0.85247 -0.00882 0.00000 0.06288 0.06305 -0.78942 D51 1.27435 -0.00607 0.00000 0.10278 0.10344 1.37779 D52 -0.99656 0.00235 0.00000 0.03435 0.03462 -0.96194 D53 1.05021 0.00035 0.00000 0.02195 0.02186 1.07207 D54 -3.10616 0.00309 0.00000 0.06185 0.06226 -3.04390 D55 1.16130 0.00680 0.00000 0.04760 0.04796 1.20926 D56 -3.07512 0.00479 0.00000 0.03519 0.03520 -3.03992 D57 -0.94830 0.00754 0.00000 0.07509 0.07559 -0.87270 D58 1.84979 0.01406 0.00000 -0.08829 -0.08821 1.76158 D59 -1.30071 0.01404 0.00000 -0.06638 -0.06604 -1.36675 D60 0.00517 -0.00227 0.00000 -0.04591 -0.04602 -0.04086 D61 3.13786 -0.00229 0.00000 -0.02400 -0.02386 3.11400 D62 -2.13430 -0.00684 0.00000 -0.06152 -0.06214 -2.19645 D63 0.99839 -0.00686 0.00000 -0.03961 -0.03998 0.95841 D64 -0.01377 0.00454 0.00000 0.00221 0.00235 -0.01143 D65 -3.13484 0.00688 0.00000 0.00779 0.00732 -3.12752 D66 -1.79696 -0.01717 0.00000 0.05884 0.05977 -1.73718 D67 1.36516 -0.01483 0.00000 0.06443 0.06475 1.42991 D68 2.05890 0.00119 0.00000 -0.00070 -0.00006 2.05885 D69 -1.06217 0.00353 0.00000 0.00488 0.00492 -1.05725 D70 -0.01318 -0.00560 0.00000 -0.08437 -0.08472 -0.09790 D71 2.07556 -0.00591 0.00000 -0.15455 -0.15310 1.92245 D72 -2.12700 -0.00577 0.00000 -0.11711 -0.11730 -2.24430 D73 -2.10501 0.00076 0.00000 -0.03259 -0.03298 -2.13799 D74 -0.01627 0.00045 0.00000 -0.10277 -0.10136 -0.11763 D75 2.06436 0.00059 0.00000 -0.06533 -0.06556 1.99880 D76 2.10493 -0.00041 0.00000 -0.02951 -0.03001 2.07492 D77 -2.08952 -0.00072 0.00000 -0.09969 -0.09839 -2.18791 D78 -0.00889 -0.00058 0.00000 -0.06225 -0.06259 -0.07147 D79 -0.02006 0.00066 0.00000 0.01948 0.01927 -0.00079 D80 3.13125 -0.00302 0.00000 -0.02043 -0.02310 3.10815 D81 0.02132 -0.00325 0.00000 -0.01313 -0.01329 0.00803 D82 -3.13713 -0.00565 0.00000 -0.01932 -0.01944 3.12661 D83 0.00262 0.00426 0.00000 0.02100 0.02075 0.02336 D84 -3.13025 0.00229 0.00000 -0.00588 -0.00556 -3.13581 D85 3.13468 0.00427 0.00000 0.04472 0.04412 -3.10439 D86 0.00182 0.00230 0.00000 0.01783 0.01781 0.01962 Item Value Threshold Converged? Maximum Force 0.059006 0.000450 NO RMS Force 0.009967 0.000300 NO Maximum Displacement 0.264378 0.001800 NO RMS Displacement 0.052956 0.001200 NO Predicted change in Energy= 4.616749D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.026445 0.861124 2.304155 2 6 0 1.452535 -0.020808 3.391988 3 6 0 1.342996 2.574962 3.296872 4 6 0 -0.055821 2.402998 2.271890 5 1 0 0.090298 0.393185 1.317608 6 1 0 -0.072588 2.774871 1.244938 7 1 0 1.337940 3.673297 3.249361 8 1 0 1.502859 -1.110265 3.370470 9 6 0 1.247854 2.103086 4.753380 10 1 0 2.072515 2.587361 5.287261 11 1 0 0.316267 2.434792 5.228881 12 6 0 1.397523 0.555253 4.825660 13 1 0 2.376967 0.427434 5.300363 14 1 0 0.589547 0.084800 5.396215 15 6 0 -1.242151 0.399742 2.978273 16 6 0 -1.381956 2.686798 2.956715 17 8 0 -2.013280 1.508844 3.330387 18 8 0 -1.906748 3.745073 3.166430 19 8 0 -1.617083 -0.704948 3.255840 20 6 0 2.554760 1.990641 2.630716 21 1 0 3.286583 2.625106 2.139322 22 6 0 2.619018 0.653302 2.694302 23 1 0 3.427868 0.061763 2.270957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.998729 0.000000 3 C 2.378242 2.599821 0.000000 4 C 1.544404 3.066691 1.742656 0.000000 5 H 1.093765 2.515976 3.201077 2.229654 0.000000 6 H 2.189560 3.840787 2.500855 1.092337 2.388355 7 H 3.243724 3.698633 1.099373 2.124071 4.005923 8 H 2.683878 1.090831 3.689427 3.997422 2.910315 9 C 3.005497 2.531049 1.533993 2.819097 4.008520 10 H 4.008144 3.283136 2.119905 3.695439 4.949924 11 H 3.333834 3.270359 2.192368 2.980479 4.417836 12 C 2.886416 1.546055 2.533652 3.471039 3.747203 13 H 3.832792 2.167346 3.113671 4.358091 4.592642 14 H 3.237375 2.184680 3.343028 3.943597 4.120606 15 C 1.508856 2.758506 3.393535 2.432980 2.129149 16 C 2.396354 3.943974 2.748378 1.519264 3.180388 17 O 2.373430 3.788865 3.521693 2.398244 3.117855 18 O 3.577417 5.051487 3.456445 2.455056 4.317579 19 O 2.461599 3.147877 4.418321 3.614558 2.806740 20 C 2.788337 2.416684 1.501188 2.667194 3.217093 21 H 3.710432 3.454529 2.262734 3.352398 3.984084 22 C 2.629988 1.517193 2.384135 3.224070 2.890912 23 H 3.494246 2.272768 3.422771 4.197317 3.486845 6 7 8 9 10 6 H 0.000000 7 H 2.610454 0.000000 8 H 4.700447 4.787936 0.000000 9 C 3.808415 2.176178 3.507577 0.000000 10 H 4.580066 2.423199 4.203693 1.095271 0.000000 11 H 4.017295 2.548765 4.174820 1.097262 1.763829 12 C 4.462006 3.494348 2.214187 1.556731 2.190469 13 H 5.287461 3.977664 2.617837 2.093298 2.181318 14 H 4.990792 4.248104 2.523086 2.218126 2.910993 15 C 3.164421 4.176903 3.157376 3.500359 4.593922 16 C 2.156937 2.908033 4.786548 3.237997 4.168297 17 O 3.117404 3.990250 4.384584 3.607357 4.656852 18 O 2.827997 3.246541 5.936443 3.894361 4.655401 19 O 4.305616 5.282161 3.148247 4.282002 5.345942 20 C 3.072191 2.166726 3.356985 2.495265 2.765116 21 H 3.479423 2.475500 4.318610 3.355923 3.374152 22 C 3.721082 3.327104 2.193897 2.867362 3.280653 23 H 4.546082 4.285820 2.507636 3.883540 4.160976 11 12 13 14 15 11 H 0.000000 12 C 2.205531 0.000000 13 H 2.877686 1.095897 0.000000 14 H 2.371739 1.095301 1.822486 0.000000 15 C 3.411060 3.225663 4.300103 3.049714 0.000000 16 C 2.847842 3.970131 4.972616 4.075338 2.291426 17 O 3.144590 3.844314 4.931989 3.615281 1.395969 18 O 3.303383 4.883258 5.823282 4.959943 3.415893 19 O 4.181949 3.624953 4.627612 3.173976 1.199149 20 C 3.458118 2.866586 3.098748 3.891308 4.131378 21 H 4.290031 3.881913 3.955925 4.933002 5.115225 22 C 3.860111 2.458526 2.627005 3.426701 3.879892 23 H 4.905368 3.300355 3.227291 4.221829 4.735357 16 17 18 19 20 16 C 0.000000 17 O 1.387723 0.000000 18 O 1.199722 2.244761 0.000000 19 O 3.413019 2.250201 4.460335 0.000000 20 C 4.011065 4.646359 4.823906 5.006121 0.000000 21 H 4.739957 5.545559 5.411097 6.031734 1.086085 22 C 4.495749 4.753392 5.501319 4.483828 1.340391 23 H 5.522271 5.729095 6.544217 5.197054 2.147630 21 22 23 21 H 0.000000 22 C 2.154451 0.000000 23 H 2.570606 1.087832 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 6 0 0.123297 0.547913 -0.971990 2 6 0 -1.555069 1.148070 -0.067659 3 6 0 -0.869975 -1.357202 0.047805 4 6 0 0.544728 -0.934904 -0.878007 5 1 0 0.048813 0.930626 -1.993902 6 1 0 0.736660 -1.353107 -1.868698 7 1 0 -0.619537 -2.426977 0.086297 8 1 0 -1.841209 2.194953 -0.177526 9 6 0 -1.014481 -0.791284 1.466251 10 1 0 -1.757988 -1.416745 1.971834 11 1 0 -0.080320 -0.875954 2.035598 12 6 0 -1.506352 0.684487 1.406453 13 1 0 -2.529188 0.615920 1.793872 14 1 0 -0.877095 1.357636 1.998560 15 6 0 1.192465 1.322146 -0.241177 16 6 0 1.832435 -0.871758 -0.074273 17 8 0 2.152773 0.438047 0.253705 18 8 0 2.555350 -1.770317 0.256358 19 8 0 1.288655 2.497267 -0.022552 20 6 0 -2.114292 -1.101217 -0.752015 21 1 0 -2.640814 -1.912051 -1.246892 22 6 0 -2.476186 0.188590 -0.797602 23 1 0 -3.352964 0.556675 -1.325951 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2653750 0.8190835 0.6405385 Standard basis: 6-31G(d,p) (6D, 7F) There are 245 symmetry adapted cartesian basis functions of A symmetry. There are 245 symmetry adapted basis functions of A symmetry. 245 basis functions, 434 primitive gaussians, 245 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.6226475184 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 245 RedAO= T EigKep= 1.14D-03 NBF= 245 NBsUse= 245 1.00D-06 EigRej= -1.00D+00 NBFU= 245 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\final project\Dielsalder_react_prod_exo_Qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999688 0.003554 -0.000738 -0.024721 Ang= 2.86 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.683125062 A.U. after 13 cycles NFock= 13 Conv=0.77D-08 -V/T= 2.0098 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 6 -0.013403932 -0.041708267 0.013356038 2 6 0.003646573 0.049091895 -0.025913657 3 6 -0.015672544 0.068538489 -0.034199724 4 6 0.034040314 -0.068382873 0.044095435 5 1 0.006589787 -0.003878013 0.004925537 6 1 0.014545836 0.010901081 0.007135674 7 1 0.014111455 -0.000981995 0.010615207 8 1 -0.014331326 0.001642194 -0.008032149 9 6 -0.017200779 -0.006037833 -0.007550125 10 1 -0.002402700 0.000291577 -0.000927529 11 1 0.000869691 0.000909863 -0.001384272 12 6 -0.006192695 0.007882564 -0.008282644 13 1 -0.004576198 -0.015730241 0.001771586 14 1 0.004339256 0.000409307 0.002892304 15 6 0.000038484 -0.000892078 -0.002323770 16 6 -0.001272843 0.005321216 0.002716021 17 8 0.005695481 0.002968194 0.001074922 18 8 0.003337204 0.002380906 -0.001557861 19 8 0.000736854 -0.002427303 -0.000676271 20 6 -0.007427402 -0.000970364 0.001203267 21 1 -0.000346131 -0.000869016 0.000400085 22 6 -0.004872638 -0.009232455 0.001593455 23 1 -0.000251748 0.000773151 -0.000931527 ------------------------------------------------------------------- Cartesian Forces: Max 0.068538489 RMS 0.017563644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.053270637 RMS 0.008062537 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 --- 0.00200 0.00415 0.00907 0.01225 0.01369 Eigenvalues --- 0.01412 0.01663 0.02219 0.02378 0.02744 Eigenvalues --- 0.03230 0.03297 0.03551 0.03890 0.04044 Eigenvalues --- 0.04121 0.04222 0.04309 0.04600 0.04658 Eigenvalues --- 0.04932 0.04983 0.05055 0.06670 0.06846 Eigenvalues --- 0.07004 0.07784 0.08242 0.08613 0.08884 Eigenvalues --- 0.09955 0.10227 0.10843 0.11224 0.12234 Eigenvalues --- 0.14391 0.16327 0.17150 0.19156 0.21488 Eigenvalues --- 0.22721 0.23154 0.23669 0.25209 0.25315 Eigenvalues --- 0.27314 0.28415 0.28465 0.28746 0.28859 Eigenvalues --- 0.28906 0.29256 0.29369 0.29538 0.29796 Eigenvalues --- 0.30405 0.30935 0.34294 0.34541 0.34677 Eigenvalues --- 0.51560 0.81232 0.824511000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: D14 D15 D17 D13 D11 1 0.22449 0.20541 0.19578 0.19067 0.19034 D23 D24 D18 D12 D68 1 -0.18615 -0.17831 0.17670 0.17126 -0.16692 QST in optimization variable space. Eigenvectors 1 and 22 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.16343 -0.16343 0.01483 0.04983 2 R2 0.01418 -0.01418 0.00815 0.00415 3 R3 0.06792 -0.06792 0.01386 0.00907 4 R4 0.00456 -0.00456 0.00619 0.01225 5 R5 0.06815 -0.06815 0.00930 0.01369 6 R6 -0.03033 0.03033 -0.01576 0.01412 7 R7 -0.03274 0.03274 0.01023 0.01663 8 R8 0.19908 -0.19908 -0.00211 0.02219 9 R9 0.04683 -0.04683 0.00713 0.02378 10 R10 0.00419 -0.00419 -0.00077 0.02744 11 R11 0.00893 -0.00893 -0.00067 0.03230 12 R12 0.07149 -0.07149 0.00612 0.03297 13 R13 -0.02033 0.02033 -0.01461 0.03551 14 R14 0.05963 -0.05963 -0.00323 0.03890 15 R15 0.05842 -0.05842 -0.00015 0.04044 16 R16 -0.08059 0.08059 -0.00241 0.04121 17 R17 0.05807 -0.05807 -0.00084 0.04222 18 R18 0.06331 -0.06331 -0.00936 0.04309 19 R19 0.00625 -0.00625 -0.01155 0.04600 20 R20 0.05175 -0.05175 -0.00276 0.04658 21 R21 0.02748 -0.02748 -0.01476 0.04932 22 R22 0.05032 -0.05032 -0.00058 0.00200 23 R23 0.01758 -0.01758 -0.00423 0.05055 24 R24 0.00929 -0.00929 0.00538 0.06670 25 R25 0.01322 -0.01322 -0.00027 0.06846 26 A1 -0.03357 0.03357 -0.00798 0.07004 27 A2 0.07622 -0.07622 -0.00508 0.07784 28 A3 0.07016 -0.07016 0.00973 0.08242 29 A4 -0.07020 0.07020 0.00652 0.08613 30 A5 -0.03468 0.03468 0.00886 0.08884 31 A6 0.00703 -0.00703 -0.00636 0.09955 32 A7 0.02353 -0.02353 -0.01560 0.10227 33 A8 -0.01387 0.01387 -0.00393 0.10843 34 A9 0.06104 -0.06104 0.00509 0.11224 35 A10 -0.05225 0.05225 -0.01024 0.12234 36 A11 -0.01783 0.01783 -0.00214 0.14391 37 A12 0.01613 -0.01613 -0.01077 0.16327 38 A13 -0.03213 0.03213 0.00421 0.17150 39 A14 0.05588 -0.05588 -0.00328 0.19156 40 A15 0.03198 -0.03198 -0.00156 0.21488 41 A16 0.01493 -0.01493 -0.00330 0.22721 42 A17 0.01660 -0.01660 0.00079 0.23154 43 A18 -0.07633 0.07633 0.00103 0.23669 44 A19 -0.01090 0.01090 -0.00161 0.25209 45 A20 0.00647 -0.00647 0.00438 0.25315 46 A21 0.02626 -0.02626 0.00253 0.27314 47 A22 0.00683 -0.00683 -0.00033 0.28415 48 A23 0.01739 -0.01739 0.00128 0.28465 49 A24 -0.03530 0.03530 -0.00098 0.28746 50 A25 0.06265 -0.06265 -0.00023 0.28859 51 A26 -0.05781 0.05781 -0.00023 0.28906 52 A27 0.00418 -0.00418 0.00006 0.29256 53 A28 0.01096 -0.01096 -0.00007 0.29369 54 A29 0.00427 -0.00427 0.00000 0.29538 55 A30 -0.01977 0.01977 -0.00247 0.29796 56 A31 0.01881 -0.01881 -0.00178 0.30405 57 A32 0.00713 -0.00713 -0.00519 0.30935 58 A33 -0.02517 0.02517 0.00079 0.34294 59 A34 0.17493 -0.17493 -0.00066 0.34541 60 A35 -0.04585 0.04585 0.00008 0.34677 61 A36 -0.11513 0.11513 0.00435 0.51560 62 A37 0.03514 -0.03514 0.00083 0.81232 63 A38 0.06640 -0.06640 0.00186 0.82451 64 A39 -0.09919 0.09919 0.000001000.00000 65 A40 -0.00012 0.00012 0.000001000.00000 66 A41 0.10387 -0.10387 0.000001000.00000 67 A42 -0.10356 0.10356 0.000001000.00000 68 A43 -0.02656 0.02656 0.000001000.00000 69 A44 -0.03515 0.03515 0.000001000.00000 70 A45 0.00855 -0.00855 0.000001000.00000 71 A46 0.02701 -0.02701 0.000001000.00000 72 A47 -0.02545 0.02545 0.000001000.00000 73 A48 -0.02158 0.02158 0.000001000.00000 74 A49 0.04762 -0.04762 0.000001000.00000 75 D1 -0.00244 0.00244 0.000001000.00000 76 D2 0.06473 -0.06473 0.000001000.00000 77 D3 0.02673 -0.02673 0.000001000.00000 78 D4 -0.05603 0.05603 0.000001000.00000 79 D5 0.01114 -0.01114 0.000001000.00000 80 D6 -0.02686 0.02686 0.000001000.00000 81 D7 0.00737 -0.00737 0.000001000.00000 82 D8 0.07454 -0.07454 0.000001000.00000 83 D9 0.03654 -0.03654 0.000001000.00000 84 D10 -0.03942 0.03942 0.000001000.00000 85 D11 -0.03514 0.03514 0.000001000.00000 86 D12 -0.05868 0.05868 0.000001000.00000 87 D13 -0.05001 0.05001 0.000001000.00000 88 D14 -0.04573 0.04573 0.000001000.00000 89 D15 -0.06927 0.06927 0.000001000.00000 90 D16 0.00529 -0.00529 0.000001000.00000 91 D17 0.00958 -0.00958 0.000001000.00000 92 D18 -0.01396 0.01396 0.000001000.00000 93 D19 0.00679 -0.00679 0.000001000.00000 94 D20 -0.06743 0.06743 0.000001000.00000 95 D21 0.02622 -0.02622 0.000001000.00000 96 D22 -0.04800 0.04800 0.000001000.00000 97 D23 0.12646 -0.12646 0.000001000.00000 98 D24 0.05224 -0.05224 0.000001000.00000 99 D25 -0.12771 0.12771 0.000001000.00000 100 D26 -0.34682 0.34682 0.000001000.00000 101 D27 -0.18971 0.18971 0.000001000.00000 102 D28 -0.10423 0.10423 0.000001000.00000 103 D29 -0.32333 0.32333 0.000001000.00000 104 D30 -0.16623 0.16623 0.000001000.00000 105 D31 -0.05808 0.05808 0.000001000.00000 106 D32 -0.27719 0.27719 0.000001000.00000 107 D33 -0.12009 0.12009 0.000001000.00000 108 D34 0.03003 -0.03003 0.000001000.00000 109 D35 -0.00802 0.00802 0.000001000.00000 110 D36 0.08615 -0.08615 0.000001000.00000 111 D37 0.04811 -0.04811 0.000001000.00000 112 D38 0.01905 -0.01905 0.000001000.00000 113 D39 -0.01900 0.01900 0.000001000.00000 114 D40 0.02672 -0.02672 0.000001000.00000 115 D41 0.02412 -0.02412 0.000001000.00000 116 D42 0.05363 -0.05363 0.000001000.00000 117 D43 0.04298 -0.04298 0.000001000.00000 118 D44 0.04038 -0.04038 0.000001000.00000 119 D45 0.06990 -0.06990 0.000001000.00000 120 D46 0.01472 -0.01472 0.000001000.00000 121 D47 0.01213 -0.01213 0.000001000.00000 122 D48 0.04164 -0.04164 0.000001000.00000 123 D49 -0.05224 0.05224 0.000001000.00000 124 D50 -0.03239 0.03239 0.000001000.00000 125 D51 -0.09616 0.09616 0.000001000.00000 126 D52 -0.05197 0.05197 0.000001000.00000 127 D53 -0.03212 0.03212 0.000001000.00000 128 D54 -0.09589 0.09589 0.000001000.00000 129 D55 -0.07409 0.07409 0.000001000.00000 130 D56 -0.05424 0.05424 0.000001000.00000 131 D57 -0.11801 0.11801 0.000001000.00000 132 D58 0.05684 -0.05684 0.000001000.00000 133 D59 0.02414 -0.02414 0.000001000.00000 134 D60 0.07077 -0.07077 0.000001000.00000 135 D61 0.03806 -0.03806 0.000001000.00000 136 D62 0.09536 -0.09536 0.000001000.00000 137 D63 0.06266 -0.06266 0.000001000.00000 138 D64 -0.00240 0.00240 0.000001000.00000 139 D65 -0.00960 0.00960 0.000001000.00000 140 D66 -0.00838 0.00838 0.000001000.00000 141 D67 -0.01558 0.01558 0.000001000.00000 142 D68 0.00313 -0.00313 0.000001000.00000 143 D69 -0.00407 0.00407 0.000001000.00000 144 D70 0.13060 -0.13060 0.000001000.00000 145 D71 0.23397 -0.23397 0.000001000.00000 146 D72 0.18071 -0.18071 0.000001000.00000 147 D73 0.04906 -0.04906 0.000001000.00000 148 D74 0.15243 -0.15243 0.000001000.00000 149 D75 0.09917 -0.09917 0.000001000.00000 150 D76 0.04513 -0.04513 0.000001000.00000 151 D77 0.14851 -0.14851 0.000001000.00000 152 D78 0.09525 -0.09525 0.000001000.00000 153 D79 -0.02861 0.02861 0.000001000.00000 154 D80 0.04041 -0.04041 0.000001000.00000 155 D81 0.01930 -0.01930 0.000001000.00000 156 D82 0.02910 -0.02910 0.000001000.00000 157 D83 -0.03186 0.03186 0.000001000.00000 158 D84 0.00687 -0.00687 0.000001000.00000 159 D85 -0.06543 0.06543 0.000001000.00000 160 D86 -0.02670 0.02670 0.000001000.00000 RFO step: Lambda0=5.391360319D-02 Lambda=-3.37976929D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.175 Iteration 1 RMS(Cart)= 0.05196765 RMS(Int)= 0.00395532 Iteration 2 RMS(Cart)= 0.00422919 RMS(Int)= 0.00067497 Iteration 3 RMS(Cart)= 0.00004052 RMS(Int)= 0.00067355 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00067355 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.77705 -0.05327 0.00000 0.01522 0.01518 3.79223 R2 2.91850 -0.00161 0.00000 0.01180 0.01147 2.92997 R3 2.06692 -0.00240 0.00000 0.04288 0.04288 2.10980 R4 2.85132 -0.00459 0.00000 0.00481 0.00488 2.85620 R5 2.06137 -0.00214 0.00000 0.04281 0.04281 2.10418 R6 2.92162 -0.00313 0.00000 -0.01747 -0.01679 2.90483 R7 2.86708 -0.00379 0.00000 -0.01961 -0.01927 2.84780 R8 3.29314 -0.03936 0.00000 0.08732 0.08709 3.38023 R9 2.07751 -0.00151 0.00000 0.02936 0.02936 2.10688 R10 2.89883 -0.00684 0.00000 0.00358 0.00353 2.90235 R11 2.83683 -0.00507 0.00000 0.00796 0.00726 2.84410 R12 2.06422 -0.00322 0.00000 0.04490 0.04490 2.10912 R13 2.87099 -0.00173 0.00000 -0.01226 -0.01225 2.85874 R14 2.06976 -0.00213 0.00000 0.03731 0.03731 2.10707 R15 2.07352 -0.00107 0.00000 0.03660 0.03660 2.11013 R16 2.94180 0.00425 0.00000 -0.05183 -0.05091 2.89088 R17 2.07095 -0.00149 0.00000 0.03616 0.03616 2.10710 R18 2.06982 -0.00187 0.00000 0.03996 0.03996 2.10978 R19 2.63800 0.00090 0.00000 0.00334 0.00324 2.64124 R20 2.26606 0.00185 0.00000 0.03235 0.03235 2.29842 R21 2.62242 -0.00061 0.00000 0.01767 0.01754 2.63996 R22 2.26715 0.00037 0.00000 0.03144 0.03144 2.29859 R23 2.05240 -0.00092 0.00000 0.01104 0.01104 2.06344 R24 2.53297 0.00638 0.00000 0.00502 0.00458 2.53756 R25 2.05570 -0.00024 0.00000 0.00812 0.00812 2.06383 A1 2.08277 -0.01419 0.00000 -0.03044 -0.03022 2.05255 A2 1.83432 0.00153 0.00000 0.05243 0.05142 1.88574 A3 1.79445 0.00250 0.00000 0.05473 0.05427 1.84873 A4 1.99477 0.00418 0.00000 -0.04596 -0.04556 1.94921 A5 1.84401 0.00633 0.00000 -0.02321 -0.02294 1.82107 A6 1.89784 0.00040 0.00000 0.00346 0.00041 1.89825 A7 2.05203 -0.01244 0.00000 0.00147 0.00085 2.05288 A8 1.89115 -0.00261 0.00000 -0.00486 -0.00571 1.88544 A9 1.67321 0.00932 0.00000 0.05393 0.05434 1.72755 A10 1.97367 0.00350 0.00000 -0.03462 -0.03426 1.93941 A11 1.98145 0.00049 0.00000 -0.01200 -0.01276 1.96869 A12 1.86318 0.00348 0.00000 0.00986 0.00927 1.87245 A13 1.64033 0.01918 0.00000 0.00116 0.00088 1.64121 A14 2.06954 -0.01918 0.00000 0.02066 0.01997 2.08951 A15 1.92679 -0.00438 0.00000 0.01626 0.01685 1.94364 A16 1.92631 -0.00306 0.00000 0.00862 0.00900 1.93531 A17 1.95348 -0.00225 0.00000 0.01009 0.00989 1.96337 A18 1.93015 0.01027 0.00000 -0.04714 -0.04729 1.88286 A19 1.61428 0.02229 0.00000 0.01263 0.01182 1.62611 A20 1.93943 -0.00358 0.00000 0.00396 0.00466 1.94409 A21 1.79628 -0.00413 0.00000 0.01697 0.01673 1.81301 A22 2.13139 -0.01504 0.00000 -0.00921 -0.00896 2.12244 A23 2.00104 -0.00188 0.00000 0.01128 0.01101 2.01206 A24 1.92494 0.00614 0.00000 -0.02283 -0.02309 1.90185 A25 1.85470 -0.00257 0.00000 0.04254 0.04312 1.89782 A26 1.95102 0.00296 0.00000 -0.03768 -0.03795 1.91307 A27 1.92195 -0.00283 0.00000 0.00013 -0.00116 1.92079 A28 1.86957 -0.00072 0.00000 0.00625 0.00665 1.87622 A29 1.92261 0.00168 0.00000 0.00445 0.00388 1.92649 A30 1.94130 0.00141 0.00000 -0.01260 -0.01262 1.92868 A31 1.90799 0.00116 0.00000 0.01125 0.00972 1.91770 A32 1.90331 -0.00210 0.00000 0.00370 -0.00050 1.90281 A33 1.92757 -0.00153 0.00000 -0.01658 -0.01665 1.91093 A34 1.79467 0.00622 0.00000 0.12003 0.11929 1.91395 A35 1.96095 0.00092 0.00000 -0.02951 -0.02885 1.93209 A36 1.96443 -0.00420 0.00000 -0.07900 -0.07857 1.88586 A37 1.91154 -0.00494 0.00000 0.02264 0.02248 1.93401 A38 2.27574 0.00043 0.00000 0.04033 0.03994 2.31567 A39 2.09534 0.00440 0.00000 -0.06151 -0.06188 2.03346 A40 1.93897 0.00120 0.00000 -0.00037 -0.00030 1.93868 A41 2.24643 -0.00548 0.00000 0.06517 0.06513 2.31156 A42 2.09750 0.00423 0.00000 -0.06468 -0.06472 2.03279 A43 1.93390 0.00160 0.00000 -0.01598 -0.01606 1.91785 A44 2.11449 0.00161 0.00000 -0.02180 -0.02150 2.09298 A45 1.98887 -0.00225 0.00000 0.00505 0.00429 1.99316 A46 2.17975 0.00064 0.00000 0.01699 0.01728 2.19703 A47 2.01336 0.00007 0.00000 -0.01916 -0.01899 1.99438 A48 2.10484 0.00075 0.00000 -0.01174 -0.01195 2.09289 A49 2.16485 -0.00084 0.00000 0.03127 0.03105 2.19590 D1 -3.11032 0.00120 0.00000 -0.00146 -0.00199 -3.11231 D2 0.90854 0.00949 0.00000 0.05115 0.05059 0.95912 D3 -1.00852 0.00270 0.00000 0.02061 0.02025 -0.98826 D4 -0.84453 -0.00308 0.00000 -0.04106 -0.04244 -0.88696 D5 -3.10886 0.00521 0.00000 0.01154 0.01014 -3.09872 D6 1.25728 -0.00158 0.00000 -0.01900 -0.02020 1.23708 D7 1.14062 -0.00108 0.00000 0.00359 0.00408 1.14470 D8 -1.12371 0.00720 0.00000 0.05620 0.05665 -1.06706 D9 -3.04076 0.00042 0.00000 0.02566 0.02632 -3.01445 D10 0.02871 -0.00055 0.00000 -0.02702 -0.02691 0.00180 D11 2.22726 -0.00729 0.00000 -0.02961 -0.02930 2.19797 D12 -1.99581 -0.00409 0.00000 -0.04494 -0.04474 -2.04055 D13 -2.16261 0.00651 0.00000 -0.02964 -0.03008 -2.19268 D14 0.03595 -0.00024 0.00000 -0.03222 -0.03247 0.00348 D15 2.09606 0.00297 0.00000 -0.04756 -0.04791 2.04815 D16 2.03482 -0.00069 0.00000 0.00833 0.00815 2.04297 D17 -2.04981 -0.00744 0.00000 0.00574 0.00576 -2.04405 D18 0.01030 -0.00424 0.00000 -0.00960 -0.00968 0.00062 D19 2.18988 -0.00929 0.00000 -0.00240 -0.00276 2.18711 D20 -0.91461 -0.00596 0.00000 -0.04837 -0.04929 -0.96390 D21 -0.00643 0.00263 0.00000 0.01576 0.01592 0.00950 D22 -3.11092 0.00596 0.00000 -0.03021 -0.03060 -3.14151 D23 -2.15505 -0.00630 0.00000 0.08232 0.08217 -2.07289 D24 1.02364 -0.00297 0.00000 0.03635 0.03564 1.05929 D25 -0.77996 -0.01062 0.00000 -0.09408 -0.09429 -0.87425 D26 -2.72971 -0.01745 0.00000 -0.24297 -0.24250 -2.97221 D27 1.38616 -0.00970 0.00000 -0.13482 -0.13495 1.25121 D28 -3.08702 0.00579 0.00000 -0.06295 -0.06348 3.13268 D29 1.24641 -0.00103 0.00000 -0.21184 -0.21169 1.03471 D30 -0.92090 0.00672 0.00000 -0.10369 -0.10414 -1.02504 D31 1.00482 0.00023 0.00000 -0.03153 -0.03155 0.97327 D32 -0.94493 -0.00659 0.00000 -0.18042 -0.17977 -1.12470 D33 -3.11224 0.00116 0.00000 -0.07227 -0.07221 3.09873 D34 0.92075 0.00390 0.00000 0.02480 0.02494 0.94569 D35 -2.20392 0.00520 0.00000 0.00148 0.00180 -2.20212 D36 3.07661 -0.00490 0.00000 0.05340 0.05320 3.12981 D37 -0.04806 -0.00361 0.00000 0.03008 0.03006 -0.01800 D38 -1.01995 0.00252 0.00000 0.00820 0.00795 -1.01200 D39 2.13857 0.00381 0.00000 -0.01513 -0.01519 2.12337 D40 3.09472 0.00076 0.00000 0.01830 0.01880 3.11352 D41 1.05360 -0.00546 0.00000 0.00762 0.00783 1.06143 D42 -1.34822 0.00672 0.00000 0.04531 0.04548 -1.30275 D43 -1.16736 0.00284 0.00000 0.03633 0.03724 -1.13012 D44 3.07470 -0.00338 0.00000 0.02565 0.02628 3.10098 D45 0.67288 0.00880 0.00000 0.06334 0.06392 0.73680 D46 1.08469 -0.00417 0.00000 0.00263 0.00311 1.08780 D47 -0.95644 -0.01040 0.00000 -0.00805 -0.00786 -0.96429 D48 2.92493 0.00179 0.00000 0.02964 0.02979 2.95472 D49 -2.82343 -0.00864 0.00000 -0.04942 -0.04914 -2.87257 D50 -0.78942 -0.00948 0.00000 -0.03654 -0.03668 -0.82610 D51 1.37779 -0.00762 0.00000 -0.07963 -0.07931 1.29848 D52 -0.96194 0.00297 0.00000 -0.03071 -0.03040 -0.99233 D53 1.07207 0.00214 0.00000 -0.01783 -0.01794 1.05413 D54 -3.04390 0.00400 0.00000 -0.06092 -0.06056 -3.10446 D55 1.20926 0.00518 0.00000 -0.04501 -0.04442 1.16484 D56 -3.03992 0.00434 0.00000 -0.03213 -0.03196 -3.07188 D57 -0.87270 0.00621 0.00000 -0.07522 -0.07459 -0.94729 D58 1.76158 0.01559 0.00000 0.05873 0.05888 1.82046 D59 -1.36675 0.01631 0.00000 0.03960 0.03999 -1.32675 D60 -0.04086 -0.00375 0.00000 0.04439 0.04432 0.00346 D61 3.11400 -0.00303 0.00000 0.02526 0.02543 3.13943 D62 -2.19645 -0.00568 0.00000 0.06048 0.05985 -2.13659 D63 0.95841 -0.00497 0.00000 0.04135 0.04096 0.99938 D64 -0.01143 0.00474 0.00000 0.00065 0.00084 -0.01059 D65 -3.12752 0.00698 0.00000 -0.00381 -0.00417 -3.13170 D66 -1.73718 -0.01806 0.00000 -0.02569 -0.02485 -1.76204 D67 1.42991 -0.01583 0.00000 -0.03015 -0.02986 1.40004 D68 2.05885 0.00117 0.00000 0.00395 0.00445 2.06329 D69 -1.05725 0.00340 0.00000 -0.00051 -0.00056 -1.05781 D70 -0.09790 -0.00531 0.00000 0.08068 0.08028 -0.01763 D71 1.92245 -0.00411 0.00000 0.14956 0.15111 2.07357 D72 -2.24430 -0.00481 0.00000 0.11402 0.11389 -2.13041 D73 -2.13799 -0.00148 0.00000 0.02600 0.02551 -2.11248 D74 -0.11763 -0.00028 0.00000 0.09488 0.09635 -0.02129 D75 1.99880 -0.00098 0.00000 0.05935 0.05912 2.05792 D76 2.07492 -0.00254 0.00000 0.02330 0.02273 2.09765 D77 -2.18791 -0.00134 0.00000 0.09218 0.09356 -2.09434 D78 -0.07147 -0.00204 0.00000 0.05665 0.05634 -0.01514 D79 -0.00079 0.00033 0.00000 -0.01581 -0.01593 -0.01672 D80 3.10815 -0.00267 0.00000 0.02691 0.02446 3.13261 D81 0.00803 -0.00331 0.00000 0.00936 0.00917 0.01720 D82 3.12661 -0.00549 0.00000 0.01545 0.01530 -3.14128 D83 0.02336 0.00280 0.00000 -0.01865 -0.01892 0.00445 D84 -3.13581 0.00147 0.00000 0.00509 0.00531 -3.13050 D85 -3.10439 0.00354 0.00000 -0.03826 -0.03877 3.14003 D86 0.01962 0.00221 0.00000 -0.01453 -0.01454 0.00508 Item Value Threshold Converged? Maximum Force 0.053271 0.000450 NO RMS Force 0.008063 0.000300 NO Maximum Displacement 0.283731 0.001800 NO RMS Displacement 0.053287 0.001200 NO Predicted change in Energy= 7.128565D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002137 0.825610 2.308676 2 6 0 1.493746 0.011792 3.376334 3 6 0 1.356698 2.586089 3.296643 4 6 0 -0.085102 2.372850 2.259655 5 1 0 0.027308 0.381254 1.284767 6 1 0 -0.109650 2.746023 1.208076 7 1 0 1.325871 3.699416 3.245875 8 1 0 1.573720 -1.098750 3.388421 9 6 0 1.324331 2.103358 4.754308 10 1 0 2.178361 2.564318 5.303316 11 1 0 0.383165 2.451973 5.243736 12 6 0 1.420619 0.577404 4.803791 13 1 0 2.338562 0.277290 5.361108 14 1 0 0.537890 0.143180 5.331711 15 6 0 -1.277075 0.400012 2.991993 16 6 0 -1.409176 2.682791 2.922429 17 8 0 -2.061547 1.511110 3.313829 18 8 0 -1.989632 3.727692 3.147790 19 8 0 -1.729463 -0.688778 3.290644 20 6 0 2.588225 2.014004 2.647662 21 1 0 3.327803 2.681071 2.200054 22 6 0 2.661587 0.673916 2.691669 23 1 0 3.473971 0.064784 2.289497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.006761 0.000000 3 C 2.431091 2.579174 0.000000 4 C 1.550473 3.051939 1.788743 0.000000 5 H 1.116456 2.581007 3.267448 2.220247 0.000000 6 H 2.216259 3.840344 2.556925 1.116099 2.369973 7 H 3.299905 3.693748 1.114910 2.173304 4.067236 8 H 2.709037 1.113483 3.692365 4.009714 3.001193 9 C 3.059731 2.510411 1.535859 2.877920 4.084804 10 H 4.089856 3.270680 2.168488 3.797867 5.053863 11 H 3.377101 3.267272 2.181037 3.021634 4.481957 12 C 2.880849 1.537172 2.512050 3.458822 3.789896 13 H 3.882895 2.173368 3.249096 4.459207 4.687137 14 H 3.145073 2.180464 3.283253 3.846697 4.085967 15 C 1.511435 2.824160 3.436350 2.418514 2.148578 16 C 2.411974 3.970796 2.792748 1.512781 3.168990 17 O 2.395628 3.859012 3.583333 2.400045 3.123617 18 O 3.618472 5.098438 3.538833 2.500324 4.328689 19 O 2.501213 3.299578 4.499908 3.624973 2.873109 20 C 2.866190 2.395350 1.505030 2.725068 3.328912 21 H 3.809802 3.445642 2.257606 3.427312 4.125551 22 C 2.691166 1.506993 2.392726 3.258422 3.000742 23 H 3.554273 2.259494 3.442988 4.242058 3.604042 6 7 8 9 10 6 H 0.000000 7 H 2.668764 0.000000 8 H 4.729684 4.806677 0.000000 9 C 3.878799 2.196082 3.490178 0.000000 10 H 4.694571 2.499650 4.177377 1.115015 0.000000 11 H 4.076258 2.536978 4.179384 1.116631 1.799694 12 C 4.469205 3.490421 2.199137 1.529790 2.184382 13 H 5.416277 4.148578 2.523879 2.175177 2.293360 14 H 4.919193 4.197433 2.528184 2.189562 2.924698 15 C 3.170017 4.210208 3.245068 3.574137 4.686840 16 C 2.152155 2.935749 4.838891 3.341195 4.307328 17 O 3.125557 4.033349 4.475723 3.726917 4.800430 18 O 2.874108 3.317074 6.004159 4.025135 4.834449 19 O 4.331136 5.347271 3.329962 4.389077 5.468506 20 C 3.144327 2.189066 3.356663 2.458327 2.742869 21 H 3.578312 2.477600 4.333136 3.297251 3.311357 22 C 3.764895 3.353347 2.193459 2.843597 3.260035 23 H 4.604438 4.328919 2.484432 3.853833 4.124243 11 12 13 14 15 11 H 0.000000 12 C 2.187207 0.000000 13 H 2.926876 1.115030 0.000000 14 H 2.315644 1.116450 1.805899 0.000000 15 C 3.469479 3.254478 4.324418 2.972262 0.000000 16 C 2.941806 3.997488 5.077315 4.005662 2.287657 17 O 3.253672 3.900932 5.007457 3.563728 1.397682 18 O 3.413299 4.929145 5.961319 4.899654 3.406680 19 O 4.259352 3.716966 4.665719 3.162119 1.216269 20 C 3.434196 2.841833 3.231299 3.861085 4.202865 21 H 4.241153 3.852559 4.092557 4.902222 5.199547 22 C 3.855612 2.451607 2.718007 3.429518 3.959580 23 H 4.896864 3.286443 3.281631 4.228686 4.814386 16 17 18 19 20 16 C 0.000000 17 O 1.397004 0.000000 18 O 1.216361 2.223955 0.000000 19 O 3.406706 2.224932 4.426432 0.000000 20 C 4.062264 4.724094 4.913617 5.134285 0.000000 21 H 4.791742 5.626224 5.501703 6.174237 1.091928 22 C 4.545321 4.836939 5.582781 4.636488 1.342816 23 H 5.576709 5.812321 6.633591 5.352184 2.170780 21 22 23 21 H 0.000000 22 C 2.171221 0.000000 23 H 2.621892 1.092131 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 6 0 0.152800 0.574693 -0.970840 2 6 0 -1.557326 1.162213 -0.100565 3 6 0 -0.942627 -1.337796 0.055138 4 6 0 0.527125 -0.927049 -0.877985 5 1 0 0.143572 0.932869 -2.028242 6 1 0 0.719396 -1.361793 -1.887790 7 1 0 -0.703066 -2.425567 0.104015 8 1 0 -1.840793 2.235160 -0.191536 9 6 0 -1.137838 -0.756332 1.463207 10 1 0 -1.940744 -1.331887 1.980253 11 1 0 -0.199340 -0.883703 2.054700 12 6 0 -1.517148 0.722874 1.371938 13 1 0 -2.523232 0.880893 1.825939 14 1 0 -0.783330 1.353557 1.928903 15 6 0 1.261388 1.283490 -0.227148 16 6 0 1.816717 -0.931319 -0.087137 17 8 0 2.202579 0.367874 0.251725 18 8 0 2.555282 -1.827824 0.273884 19 8 0 1.475612 2.456850 0.010852 20 6 0 -2.191152 -1.058234 -0.737419 21 1 0 -2.749737 -1.883940 -1.182950 22 6 0 -2.513358 0.242974 -0.816129 23 1 0 -3.382000 0.656127 -1.333349 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2724476 0.7874966 0.6212058 Standard basis: 6-31G(d,p) (6D, 7F) There are 245 symmetry adapted cartesian basis functions of A symmetry. There are 245 symmetry adapted basis functions of A symmetry. 245 basis functions, 434 primitive gaussians, 245 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 807.0178537473 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 245 RedAO= T EigKep= 1.10D-03 NBF= 245 NBsUse= 245 1.00D-06 EigRej= -1.00D+00 NBFU= 245 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\final project\Dielsalder_react_prod_exo_Qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999852 0.001146 0.003348 0.016860 Ang= 1.97 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.675986179 A.U. after 13 cycles NFock= 13 Conv=0.83D-08 -V/T= 2.0104 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 6 -0.008412154 -0.034805221 0.004017477 2 6 -0.002639867 0.021630476 -0.025175618 3 6 -0.010265712 0.070805549 -0.033598083 4 6 0.039003551 -0.053993132 0.032624597 5 1 0.007292630 -0.002109590 0.018298350 6 1 0.016189506 0.005407603 0.019934536 7 1 0.013572276 -0.011078342 0.009489399 8 1 -0.015878326 0.014177625 -0.009597815 9 6 -0.023680769 0.009652419 0.004780667 10 1 -0.011287309 -0.001524184 -0.009915954 11 1 0.011933741 -0.002600648 -0.002811755 12 6 -0.014527881 -0.015597022 0.008541832 13 1 -0.011137863 -0.001510825 -0.006953023 14 1 0.011866357 0.003301923 -0.004132028 15 6 -0.025152435 -0.025225641 0.008723443 16 6 -0.029502146 0.019327683 0.019725105 17 8 0.023174816 0.004539567 -0.007054978 18 8 0.025161653 -0.013053774 -0.012246084 19 8 0.021000525 0.014775546 -0.009440194 20 6 -0.007389852 0.003593608 -0.005807329 21 1 -0.002318128 -0.004687561 0.000267778 22 6 -0.005332420 -0.005672413 0.000567408 23 1 -0.001670192 0.004646357 -0.000237729 ------------------------------------------------------------------- Cartesian Forces: Max 0.070805549 RMS 0.018499171 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.059019763 RMS 0.010133548 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 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- 0.00111 0.00132 0.00285 0.00651 0.01157 Eigenvalues --- 0.01333 0.01476 0.02056 0.02220 0.02440 Eigenvalues --- 0.02763 0.03184 0.03294 0.03563 0.03983 Eigenvalues --- 0.04036 0.04151 0.04248 0.04311 0.04499 Eigenvalues --- 0.04773 0.04849 0.05098 0.06762 0.06861 Eigenvalues --- 0.07076 0.07901 0.08188 0.08633 0.08944 Eigenvalues --- 0.10018 0.10617 0.10833 0.11178 0.12084 Eigenvalues --- 0.14356 0.16375 0.17238 0.19214 0.22075 Eigenvalues --- 0.22719 0.23168 0.23707 0.25285 0.25352 Eigenvalues --- 0.27367 0.28420 0.28663 0.28823 0.28903 Eigenvalues --- 0.29167 0.29356 0.29497 0.29540 0.29819 Eigenvalues --- 0.30416 0.30979 0.34500 0.34677 0.34816 Eigenvalues --- 0.51620 0.81232 0.826851000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R1 D66 D67 D74 D75 1 0.28650 0.18790 0.18661 -0.17625 -0.17304 D49 D77 D78 D71 D68 1 0.16844 -0.16712 -0.16392 -0.16373 0.16157 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.37718 0.28650 -0.02700 0.00111 2 R2 -0.00922 -0.01579 -0.04403 0.00132 3 R3 0.03834 0.00037 0.00613 0.00285 4 R4 -0.00422 -0.01084 -0.03319 0.00651 5 R5 0.03946 0.00326 0.02121 0.01157 6 R6 -0.01775 -0.01234 0.00829 0.01333 7 R7 -0.02227 -0.01734 0.01331 0.01476 8 R8 -0.18743 0.11548 -0.00157 0.02056 9 R9 0.02738 -0.00068 -0.00169 0.02220 10 R10 -0.00644 -0.00335 -0.01342 0.02440 11 R11 -0.00526 -0.01347 0.00092 0.02763 12 R12 0.04140 0.00220 -0.01313 0.03184 13 R13 -0.01572 -0.00821 -0.01580 0.03294 14 R14 0.03518 0.00284 -0.02126 0.03563 15 R15 0.03424 0.00308 0.00659 0.03983 16 R16 -0.03765 0.00480 0.00078 0.04036 17 R17 0.03505 0.00335 0.00198 0.04151 18 R18 0.03579 0.00069 -0.00785 0.04248 19 R19 0.00683 0.00648 -0.02032 0.04311 20 R20 0.03067 0.00452 -0.01682 0.04499 21 R21 0.01260 -0.00325 -0.01109 0.04773 22 R22 0.02987 0.00463 -0.01928 0.04849 23 R23 0.01018 -0.00014 -0.00106 0.05098 24 R24 0.01040 0.00720 -0.01551 0.06762 25 R25 0.00845 0.00084 -0.00674 0.06861 26 A1 -0.10423 0.01008 0.01089 0.07076 27 A2 0.05275 -0.02781 -0.00491 0.07901 28 A3 0.10221 -0.04506 0.01559 0.08188 29 A4 -0.03201 0.03006 0.01359 0.08633 30 A5 -0.01811 0.00556 0.01997 0.08944 31 A6 0.01135 0.02692 -0.00352 0.10018 32 A7 -0.05236 0.00151 -0.04304 0.10617 33 A8 -0.00528 -0.00355 -0.01750 0.10833 34 A9 0.08773 -0.03376 -0.00597 0.11178 35 A10 -0.01842 0.01780 0.00351 0.12084 36 A11 -0.01221 0.01502 0.00069 0.14356 37 A12 0.01510 -0.00268 -0.02356 0.16375 38 A13 0.14638 -0.03937 0.01588 0.17238 39 A14 -0.08131 0.00958 -0.00938 0.19214 40 A15 -0.02206 -0.00316 -0.02994 0.22075 41 A16 0.00040 -0.01125 -0.00511 0.22719 42 A17 0.01169 -0.00360 -0.00303 0.23168 43 A18 -0.03253 0.03686 0.00283 0.23707 44 A19 0.16075 -0.04263 -0.00980 0.25285 45 A20 -0.00869 0.01074 -0.00645 0.25352 46 A21 0.01838 0.00172 0.00931 0.27367 47 A22 -0.11775 0.00294 -0.00169 0.28420 48 A23 -0.00003 0.00026 -0.00466 0.28663 49 A24 -0.00578 0.01831 -0.00426 0.28823 50 A25 0.02468 0.00532 0.00102 0.28903 51 A26 -0.02303 -0.00300 -0.01536 0.29167 52 A27 0.00153 0.00532 -0.00829 0.29356 53 A28 0.00796 -0.00692 -0.02706 0.29497 54 A29 -0.00336 0.00393 -0.00479 0.29540 55 A30 -0.00735 -0.00481 -0.01561 0.29819 56 A31 0.01521 -0.00184 -0.00580 0.30416 57 A32 0.00288 -0.01026 -0.02164 0.30979 58 A33 -0.01343 0.01602 0.00736 0.34500 59 A34 0.05310 -0.01738 -0.00161 0.34677 60 A35 -0.02280 0.00390 0.03395 0.34816 61 A36 -0.03544 0.00953 0.00743 0.51620 62 A37 0.01978 -0.00423 0.00135 0.81232 63 A38 0.04324 0.00762 -0.03026 0.82685 64 A39 -0.06335 -0.00346 0.000001000.00000 65 A40 -0.00131 0.00048 0.000001000.00000 66 A41 0.06177 -0.00124 0.000001000.00000 67 A42 -0.06039 0.00077 0.000001000.00000 68 A43 -0.01920 -0.00199 0.000001000.00000 69 A44 -0.02002 0.00099 0.000001000.00000 70 A45 0.00267 0.00268 0.000001000.00000 71 A46 0.01719 -0.00335 0.000001000.00000 72 A47 -0.00316 0.00443 0.000001000.00000 73 A48 -0.01965 -0.00128 0.000001000.00000 74 A49 0.02265 -0.00319 0.000001000.00000 75 D1 -0.00489 0.05844 0.000001000.00000 76 D2 0.06699 0.03583 0.000001000.00000 77 D3 0.01587 0.05375 0.000001000.00000 78 D4 -0.08605 0.08313 0.000001000.00000 79 D5 -0.01418 0.06053 0.000001000.00000 80 D6 -0.06530 0.07844 0.000001000.00000 81 D7 0.00406 0.07814 0.000001000.00000 82 D8 0.07593 0.05553 0.000001000.00000 83 D9 0.02482 0.07344 0.000001000.00000 84 D10 -0.00828 -0.07266 0.000001000.00000 85 D11 -0.06029 -0.08787 0.000001000.00000 86 D12 -0.06083 -0.06022 0.000001000.00000 87 D13 0.03673 -0.06980 0.000001000.00000 88 D14 -0.01529 -0.08501 0.000001000.00000 89 D15 -0.01582 -0.05737 0.000001000.00000 90 D16 0.04957 -0.11972 0.000001000.00000 91 D17 -0.00244 -0.13493 0.000001000.00000 92 D18 -0.00298 -0.10728 0.000001000.00000 93 D19 -0.06059 0.03864 0.000001000.00000 94 D20 -0.10643 0.02976 0.000001000.00000 95 D21 0.01755 0.04699 0.000001000.00000 96 D22 -0.02829 0.03811 0.000001000.00000 97 D23 0.05890 -0.00392 0.000001000.00000 98 D24 0.01306 -0.01281 0.000001000.00000 99 D25 -0.16014 0.12200 0.000001000.00000 100 D26 -0.23628 0.15077 0.000001000.00000 101 D27 -0.18736 0.13598 0.000001000.00000 102 D28 -0.07337 0.10934 0.000001000.00000 103 D29 -0.14950 0.13811 0.000001000.00000 104 D30 -0.10058 0.12333 0.000001000.00000 105 D31 -0.05668 0.08120 0.000001000.00000 106 D32 -0.13282 0.10998 0.000001000.00000 107 D33 -0.08390 0.09519 0.000001000.00000 108 D34 0.06662 0.00861 0.000001000.00000 109 D35 0.04091 0.00069 0.000001000.00000 110 D36 0.05319 -0.00335 0.000001000.00000 111 D37 0.02749 -0.01127 0.000001000.00000 112 D38 0.03275 0.02679 0.000001000.00000 113 D39 0.00704 0.01887 0.000001000.00000 114 D40 0.01316 0.05458 0.000001000.00000 115 D41 -0.04715 0.07101 0.000001000.00000 116 D42 0.11592 0.03480 0.000001000.00000 117 D43 0.08260 0.01791 0.000001000.00000 118 D44 0.02229 0.03434 0.000001000.00000 119 D45 0.18535 -0.00187 0.000001000.00000 120 D46 -0.06262 0.07791 0.000001000.00000 121 D47 -0.12293 0.09435 0.000001000.00000 122 D48 0.04013 0.05813 0.000001000.00000 123 D49 -0.18197 0.16844 0.000001000.00000 124 D50 -0.17121 0.16149 0.000001000.00000 125 D51 -0.19433 0.15699 0.000001000.00000 126 D52 -0.04017 0.11510 0.000001000.00000 127 D53 -0.02941 0.10815 0.000001000.00000 128 D54 -0.05252 0.10365 0.000001000.00000 129 D55 -0.04720 0.12819 0.000001000.00000 130 D56 -0.03644 0.12124 0.000001000.00000 131 D57 -0.05955 0.11674 0.000001000.00000 132 D58 0.20910 -0.10859 0.000001000.00000 133 D59 0.18092 -0.05171 0.000001000.00000 134 D60 0.03977 -0.05805 0.000001000.00000 135 D61 0.01160 -0.00117 0.000001000.00000 136 D62 0.05440 -0.06725 0.000001000.00000 137 D63 0.02623 -0.01038 0.000001000.00000 138 D64 -0.01231 0.13960 0.000001000.00000 139 D65 -0.01620 0.13830 0.000001000.00000 140 D66 -0.20783 0.18790 0.000001000.00000 141 D67 -0.21171 0.18661 0.000001000.00000 142 D68 -0.01539 0.16157 0.000001000.00000 143 D69 -0.01927 0.16028 0.000001000.00000 144 D70 0.07870 -0.13917 0.000001000.00000 145 D71 0.12466 -0.16373 0.000001000.00000 146 D72 0.10029 -0.16053 0.000001000.00000 147 D73 0.04919 -0.15168 0.000001000.00000 148 D74 0.09515 -0.17625 0.000001000.00000 149 D75 0.07078 -0.17304 0.000001000.00000 150 D76 0.04608 -0.14256 0.000001000.00000 151 D77 0.09204 -0.16712 0.000001000.00000 152 D78 0.06767 -0.16392 0.000001000.00000 153 D79 -0.02609 0.04063 0.000001000.00000 154 D80 0.01102 0.04786 0.000001000.00000 155 D81 0.02385 -0.11633 0.000001000.00000 156 D82 0.02851 -0.11528 0.000001000.00000 157 D83 -0.02170 -0.04787 0.000001000.00000 158 D84 0.00595 -0.03941 0.000001000.00000 159 D85 -0.05199 0.01299 0.000001000.00000 160 D86 -0.02433 0.02145 0.000001000.00000 RFO step: Lambda0=2.756139384D-02 Lambda=-9.14890208D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.650 Iteration 1 RMS(Cart)= 0.09052555 RMS(Int)= 0.00354553 Iteration 2 RMS(Cart)= 0.00438077 RMS(Int)= 0.00096874 Iteration 3 RMS(Cart)= 0.00000916 RMS(Int)= 0.00096871 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00096871 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.79223 -0.05902 0.00000 -0.12777 -0.12763 3.66460 R2 2.92997 -0.00307 0.00000 -0.00830 -0.00856 2.92141 R3 2.10980 -0.01578 0.00000 -0.02504 -0.02504 2.08476 R4 2.85620 -0.00848 0.00000 -0.01299 -0.01216 2.84404 R5 2.10418 -0.01538 0.00000 -0.02280 -0.02280 2.08138 R6 2.90483 -0.00024 0.00000 0.00065 0.00074 2.90558 R7 2.84780 0.00039 0.00000 -0.00656 -0.00639 2.84141 R8 3.38023 -0.04656 0.00000 -0.14621 -0.14629 3.23395 R9 2.10688 -0.01187 0.00000 -0.01642 -0.01642 2.09046 R10 2.90235 -0.00645 0.00000 -0.00699 -0.00674 2.89561 R11 2.84410 -0.00728 0.00000 -0.01207 -0.01265 2.83144 R12 2.10912 -0.01733 0.00000 -0.02627 -0.02627 2.08285 R13 2.85874 -0.00346 0.00000 -0.00027 -0.00124 2.85750 R14 2.10707 -0.01416 0.00000 -0.02051 -0.02051 2.08656 R15 2.11013 -0.01211 0.00000 -0.01867 -0.01867 2.09146 R16 2.89088 0.01298 0.00000 0.02668 0.02707 2.91795 R17 2.10710 -0.01224 0.00000 -0.01852 -0.01852 2.08858 R18 2.10978 -0.01262 0.00000 -0.02051 -0.02051 2.08927 R19 2.64124 -0.00083 0.00000 0.00397 0.00475 2.64599 R20 2.29842 -0.02336 0.00000 -0.01716 -0.01716 2.28125 R21 2.63996 -0.00232 0.00000 -0.00954 -0.00982 2.63013 R22 2.29859 -0.02549 0.00000 -0.01702 -0.01702 2.28157 R23 2.06344 -0.00454 0.00000 -0.00709 -0.00709 2.05636 R24 2.53756 0.00519 0.00000 0.00263 0.00211 2.53967 R25 2.06383 -0.00374 0.00000 -0.00476 -0.00476 2.05907 A1 2.05255 -0.01266 0.00000 -0.04016 -0.04113 2.01142 A2 1.88574 -0.00010 0.00000 -0.02304 -0.02255 1.86319 A3 1.84873 -0.00222 0.00000 -0.01774 -0.01615 1.83258 A4 1.94921 0.00466 0.00000 0.04149 0.04184 1.99105 A5 1.82107 0.01068 0.00000 0.01917 0.01665 1.83772 A6 1.89825 0.00035 0.00000 0.02377 0.02260 1.92084 A7 2.05288 -0.01026 0.00000 -0.05465 -0.05407 1.99881 A8 1.88544 -0.00536 0.00000 -0.00192 -0.00352 1.88192 A9 1.72755 0.00461 0.00000 0.01110 0.01221 1.73977 A10 1.93941 0.00470 0.00000 0.02455 0.02520 1.96461 A11 1.96869 0.00203 0.00000 0.01634 0.01551 1.98420 A12 1.87245 0.00512 0.00000 0.00640 0.00536 1.87781 A13 1.64121 0.01943 0.00000 0.06263 0.06311 1.70432 A14 2.08951 -0.02198 0.00000 -0.07000 -0.07098 2.01853 A15 1.94364 -0.00780 0.00000 -0.03397 -0.03301 1.91063 A16 1.93531 -0.00354 0.00000 -0.02042 -0.01897 1.91634 A17 1.96337 -0.00314 0.00000 -0.00953 -0.00947 1.95390 A18 1.88286 0.01616 0.00000 0.06597 0.06490 1.94777 A19 1.62611 0.02350 0.00000 0.06293 0.06281 1.68892 A20 1.94409 -0.00438 0.00000 0.00085 0.00325 1.94734 A21 1.81301 -0.00517 0.00000 -0.00994 -0.01154 1.80147 A22 2.12244 -0.01549 0.00000 -0.06609 -0.06599 2.05645 A23 2.01206 -0.00408 0.00000 -0.01144 -0.01189 2.00017 A24 1.90185 0.00836 0.00000 0.03513 0.03431 1.93616 A25 1.89782 -0.00583 0.00000 -0.00487 -0.00367 1.89416 A26 1.91307 0.00575 0.00000 0.01050 0.01141 1.92448 A27 1.92079 -0.00353 0.00000 -0.00671 -0.01010 1.91069 A28 1.87622 -0.00158 0.00000 -0.01057 -0.01110 1.86512 A29 1.92649 0.00400 0.00000 0.01334 0.01455 1.94104 A30 1.92868 0.00118 0.00000 -0.00169 -0.00092 1.92776 A31 1.91770 0.00091 0.00000 -0.00320 -0.00696 1.91074 A32 1.90281 -0.00053 0.00000 -0.00618 -0.00534 1.89747 A33 1.91093 -0.00209 0.00000 0.00903 0.01032 1.92124 A34 1.91395 -0.00035 0.00000 -0.00946 -0.00845 1.90550 A35 1.93209 0.00335 0.00000 0.00826 0.00933 1.94142 A36 1.88586 -0.00139 0.00000 0.00143 0.00089 1.88675 A37 1.93401 -0.01109 0.00000 -0.01904 -0.01940 1.91462 A38 2.31567 -0.01066 0.00000 -0.01685 -0.01670 2.29898 A39 2.03346 0.02178 0.00000 0.03598 0.03613 2.06959 A40 1.93868 -0.00219 0.00000 -0.00077 -0.00384 1.93484 A41 2.31156 -0.01890 0.00000 -0.03868 -0.03715 2.27442 A42 2.03279 0.02104 0.00000 0.03937 0.04089 2.07368 A43 1.91785 0.00780 0.00000 0.01213 0.01005 1.92790 A44 2.09298 0.00413 0.00000 0.01294 0.01282 2.10580 A45 1.99316 -0.00346 0.00000 -0.00355 -0.00489 1.98827 A46 2.19703 -0.00068 0.00000 -0.00908 -0.00909 2.18794 A47 1.99438 0.00396 0.00000 0.00603 0.00587 2.00025 A48 2.09289 0.00128 0.00000 0.00794 0.00801 2.10090 A49 2.19590 -0.00523 0.00000 -0.01395 -0.01387 2.18203 D1 -3.11231 0.00297 0.00000 0.05577 0.05451 -3.05779 D2 0.95912 0.00945 0.00000 0.06711 0.06474 1.02386 D3 -0.98826 0.00355 0.00000 0.05610 0.05488 -0.93338 D4 -0.88696 -0.00092 0.00000 0.05990 0.05985 -0.82712 D5 -3.09872 0.00555 0.00000 0.07123 0.07007 -3.02864 D6 1.23708 -0.00035 0.00000 0.06023 0.06022 1.29730 D7 1.14470 -0.00168 0.00000 0.06735 0.06735 1.21204 D8 -1.06706 0.00479 0.00000 0.07868 0.07758 -0.98948 D9 -3.01445 -0.00111 0.00000 0.06768 0.06772 -2.94673 D10 0.00180 -0.00015 0.00000 -0.06527 -0.06640 -0.06460 D11 2.19797 -0.00690 0.00000 -0.10672 -0.10653 2.09144 D12 -2.04055 -0.00209 0.00000 -0.07065 -0.07115 -2.11170 D13 -2.19268 0.00662 0.00000 -0.03631 -0.03684 -2.22952 D14 0.00348 -0.00013 0.00000 -0.07776 -0.07697 -0.07348 D15 2.04815 0.00468 0.00000 -0.04169 -0.04159 2.00656 D16 2.04297 -0.00229 0.00000 -0.09602 -0.09717 1.94580 D17 -2.04405 -0.00904 0.00000 -0.13747 -0.13729 -2.18135 D18 0.00062 -0.00423 0.00000 -0.10140 -0.10192 -0.10130 D19 2.18711 -0.00773 0.00000 -0.00357 -0.00426 2.18285 D20 -0.96390 -0.00286 0.00000 0.00799 0.00715 -0.95675 D21 0.00950 0.00246 0.00000 0.04191 0.04275 0.05224 D22 -3.14151 0.00732 0.00000 0.05346 0.05416 -3.08735 D23 -2.07289 -0.00883 0.00000 -0.02802 -0.02816 -2.10105 D24 1.05929 -0.00396 0.00000 -0.01646 -0.01675 1.04254 D25 -0.87425 -0.01024 0.00000 0.05969 0.05959 -0.81466 D26 -2.97221 -0.01004 0.00000 0.07706 0.07728 -2.89493 D27 1.25121 -0.00684 0.00000 0.07371 0.07338 1.32459 D28 3.13268 0.00387 0.00000 0.11433 0.11434 -3.03617 D29 1.03471 0.00408 0.00000 0.13170 0.13203 1.16675 D30 -1.02504 0.00727 0.00000 0.12835 0.12812 -0.89692 D31 0.97327 -0.00507 0.00000 0.07418 0.07424 1.04751 D32 -1.12470 -0.00487 0.00000 0.09154 0.09193 -1.03276 D33 3.09873 -0.00167 0.00000 0.08820 0.08803 -3.09643 D34 0.94569 0.00259 0.00000 0.02636 0.02544 0.97113 D35 -2.20212 0.00423 0.00000 0.02847 0.02728 -2.17484 D36 3.12981 -0.00574 0.00000 -0.02373 -0.02382 3.10600 D37 -0.01800 -0.00410 0.00000 -0.02162 -0.02198 -0.03997 D38 -1.01200 0.00506 0.00000 0.02210 0.02267 -0.98933 D39 2.12337 0.00670 0.00000 0.02422 0.02451 2.14789 D40 3.11352 0.00015 0.00000 0.04806 0.04912 -3.12054 D41 1.06143 -0.00549 0.00000 0.02686 0.02823 1.08966 D42 -1.30275 0.00552 0.00000 0.06671 0.06562 -1.23712 D43 -1.13012 0.00090 0.00000 0.03991 0.04002 -1.09010 D44 3.10098 -0.00474 0.00000 0.01871 0.01912 3.12010 D45 0.73680 0.00627 0.00000 0.05856 0.05652 0.79332 D46 1.08780 -0.00341 0.00000 0.03835 0.04005 1.12785 D47 -0.96429 -0.00905 0.00000 0.01715 0.01916 -0.94513 D48 2.95472 0.00196 0.00000 0.05700 0.05656 3.01127 D49 -2.87257 -0.00723 0.00000 0.08537 0.08393 -2.78864 D50 -0.82610 -0.00923 0.00000 0.07578 0.07487 -0.75123 D51 1.29848 -0.00630 0.00000 0.07616 0.07456 1.37305 D52 -0.99233 0.00248 0.00000 0.11065 0.11064 -0.88170 D53 1.05413 0.00048 0.00000 0.10107 0.10158 1.15571 D54 -3.10446 0.00341 0.00000 0.10145 0.10127 -3.00319 D55 1.16484 0.00716 0.00000 0.13003 0.13053 1.29536 D56 -3.07188 0.00516 0.00000 0.12045 0.12147 -2.95041 D57 -0.94729 0.00809 0.00000 0.12083 0.12116 -0.82613 D58 1.82046 0.01498 0.00000 -0.01107 -0.01057 1.80989 D59 -1.32675 0.01470 0.00000 0.04337 0.04442 -1.28233 D60 0.00346 -0.00256 0.00000 -0.06325 -0.06353 -0.06007 D61 3.13943 -0.00285 0.00000 -0.00882 -0.00855 3.13089 D62 -2.13659 -0.00734 0.00000 -0.07736 -0.07941 -2.21600 D63 0.99938 -0.00762 0.00000 -0.02293 -0.02442 0.97495 D64 -0.01059 0.00486 0.00000 0.13439 0.13352 0.12293 D65 -3.13170 0.00751 0.00000 0.13889 0.13789 -2.99380 D66 -1.76204 -0.01822 0.00000 0.07071 0.07111 -1.69093 D67 1.40004 -0.01557 0.00000 0.07520 0.07548 1.47553 D68 2.06329 0.00101 0.00000 0.14668 0.14740 2.21069 D69 -1.05781 0.00365 0.00000 0.15117 0.15178 -0.90604 D70 -0.01763 -0.00603 0.00000 -0.14014 -0.13974 -0.15736 D71 2.07357 -0.00634 0.00000 -0.15560 -0.15562 1.91795 D72 -2.13041 -0.00619 0.00000 -0.15469 -0.15413 -2.28454 D73 -2.11248 0.00093 0.00000 -0.13828 -0.13788 -2.25036 D74 -0.02129 0.00062 0.00000 -0.15373 -0.15377 -0.17505 D75 2.05792 0.00076 0.00000 -0.15283 -0.15227 1.90565 D76 2.09765 -0.00038 0.00000 -0.13252 -0.13271 1.96494 D77 -2.09434 -0.00069 0.00000 -0.14798 -0.14859 -2.24294 D78 -0.01514 -0.00055 0.00000 -0.14707 -0.14710 -0.16224 D79 -0.01672 0.00051 0.00000 0.04248 0.04219 0.02547 D80 3.13261 -0.00333 0.00000 0.03325 0.03275 -3.11782 D81 0.01720 -0.00340 0.00000 -0.11390 -0.11394 -0.09674 D82 -3.14128 -0.00605 0.00000 -0.11853 -0.11869 3.02321 D83 0.00445 0.00449 0.00000 -0.02754 -0.02834 -0.02389 D84 -3.13050 0.00271 0.00000 -0.02990 -0.03037 3.12231 D85 3.14003 0.00421 0.00000 0.03077 0.02975 -3.11341 D86 0.00508 0.00243 0.00000 0.02842 0.02771 0.03280 Item Value Threshold Converged? Maximum Force 0.059020 0.000450 NO RMS Force 0.010134 0.000300 NO Maximum Displacement 0.445110 0.001800 NO RMS Displacement 0.090315 0.001200 NO Predicted change in Energy=-3.531021D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006608 0.802280 2.338593 2 6 0 1.476850 0.017283 3.329934 3 6 0 1.350710 2.591775 3.304648 4 6 0 -0.003747 2.347346 2.287613 5 1 0 -0.002077 0.319140 1.346843 6 1 0 0.056910 2.719095 1.251773 7 1 0 1.343008 3.697944 3.296865 8 1 0 1.519994 -1.082541 3.289320 9 6 0 1.201687 2.081824 4.741888 10 1 0 1.942818 2.598973 5.376281 11 1 0 0.201929 2.341777 5.139140 12 6 0 1.412470 0.552423 4.769928 13 1 0 2.369254 0.327000 5.275175 14 1 0 0.602342 0.046684 5.326941 15 6 0 -1.229316 0.422216 3.108700 16 6 0 -1.333227 2.704985 2.912986 17 8 0 -1.957587 1.573944 3.430719 18 8 0 -1.896902 3.769557 2.994613 19 8 0 -1.655316 -0.649202 3.466318 20 6 0 2.576399 2.035576 2.646367 21 1 0 3.304515 2.696714 2.180674 22 6 0 2.632642 0.692819 2.645359 23 1 0 3.432385 0.100797 2.201308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.939224 0.000000 3 C 2.437655 2.577704 0.000000 4 C 1.545941 2.950897 1.711332 0.000000 5 H 1.103208 2.492186 3.290577 2.235771 0.000000 6 H 2.204061 3.692529 2.429902 1.102198 2.402562 7 H 3.330033 3.683242 1.106224 2.157882 4.126519 8 H 2.597454 1.101419 3.678245 3.884498 2.838066 9 C 2.973428 2.516279 1.532292 2.747187 4.010291 10 H 4.025489 3.327129 2.154602 3.659549 5.021616 11 H 3.201759 3.209661 2.178889 2.858940 4.302812 12 C 2.819622 1.537564 2.511935 3.374804 3.711182 13 H 3.798882 2.162469 3.170113 4.317228 4.588580 14 H 3.139434 2.180291 3.335747 3.859780 4.034939 15 C 1.504999 2.745223 3.376672 2.425352 2.149623 16 C 2.396950 3.910770 2.714725 1.512123 3.149131 17 O 2.376187 3.772096 3.463625 2.392140 3.121072 18 O 3.585867 5.057094 3.468468 2.471147 4.267421 19 O 2.478014 3.205194 4.423376 3.618884 2.857106 20 C 2.866979 2.397869 1.498334 2.623558 3.359085 21 H 3.806575 3.441004 2.256476 3.328377 4.157125 22 C 2.646157 1.503611 2.384123 3.133048 2.961000 23 H 3.499554 2.259399 3.428659 4.106267 3.545886 6 7 8 9 10 6 H 0.000000 7 H 2.606645 0.000000 8 H 4.554629 4.783766 0.000000 9 C 3.727940 2.172535 3.496352 0.000000 10 H 4.536810 2.427237 4.252967 1.104162 0.000000 11 H 3.908327 2.556410 4.109146 1.106753 1.775692 12 C 4.348497 3.474053 2.208363 1.544112 2.199387 13 H 5.220806 4.041059 2.579083 2.174169 2.313856 14 H 4.903699 4.242817 2.503824 2.200748 2.883312 15 C 3.221523 4.169251 3.139366 3.366211 4.465717 16 C 2.166174 2.880203 4.756874 3.187319 4.100187 17 O 3.180782 3.927241 4.378410 3.458051 4.477617 18 O 2.821053 3.254766 5.941791 3.937343 4.667554 19 O 4.379652 5.283592 3.209626 4.153077 5.210103 20 C 2.959716 2.169763 3.354405 2.506627 2.858544 21 H 3.377913 2.468978 4.323932 3.370430 3.475007 22 C 3.561218 3.334425 2.191934 2.893510 3.401060 23 H 4.376178 4.301768 2.498259 3.918549 4.305826 11 12 13 14 15 11 H 0.000000 12 C 2.191692 0.000000 13 H 2.962284 1.105227 0.000000 14 H 2.337316 1.105595 1.789759 0.000000 15 C 3.139404 3.123406 4.201474 2.901135 0.000000 16 C 2.728440 3.952292 4.994309 4.079236 2.293499 17 O 2.858632 3.767528 4.866050 3.532905 1.400198 18 O 3.323047 4.945062 5.937360 5.054281 3.415169 19 O 3.897903 3.543248 4.519082 3.007191 1.207188 20 C 3.456268 2.839716 3.142097 3.877895 4.159345 21 H 4.301691 3.857728 4.008266 4.921727 5.156569 22 C 3.853099 2.454042 2.668169 3.424980 3.899055 23 H 4.908023 3.298762 3.260379 4.216829 4.760055 16 17 18 19 20 16 C 0.000000 17 O 1.391807 0.000000 18 O 1.207354 2.239327 0.000000 19 O 3.414746 2.243884 4.450427 0.000000 20 C 3.975471 4.624429 4.810238 5.078165 0.000000 21 H 4.695211 5.523852 5.372916 6.119474 1.088176 22 C 4.455172 4.739554 5.486808 4.567447 1.343934 23 H 5.477165 5.721312 6.518468 5.295984 2.161980 21 22 23 21 H 0.000000 22 C 2.164011 0.000000 23 H 2.599147 1.089615 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 6 0 0.113830 0.542639 -1.002664 2 6 0 -1.561810 1.100807 -0.201872 3 6 0 -0.864946 -1.351513 0.179008 4 6 0 0.471098 -0.949306 -0.811887 5 1 0 0.086492 0.867727 -2.056532 6 1 0 0.569594 -1.469307 -1.778706 7 1 0 -0.610959 -2.415475 0.343947 8 1 0 -1.845351 2.143560 -0.414930 9 6 0 -0.937245 -0.620676 1.523838 10 1 0 -1.588685 -1.198613 2.202651 11 1 0 0.063914 -0.583368 1.994147 12 6 0 -1.484247 0.806669 1.305301 13 1 0 -2.501134 0.875182 1.732821 14 1 0 -0.849243 1.560022 1.806868 15 6 0 1.175382 1.303766 -0.255125 16 6 0 1.798084 -0.897303 -0.088755 17 8 0 2.116280 0.409390 0.269618 18 8 0 2.576932 -1.780167 0.178920 19 8 0 1.325536 2.484399 -0.052987 20 6 0 -2.132786 -1.193176 -0.603627 21 1 0 -2.660097 -2.064105 -0.987753 22 6 0 -2.485936 0.086031 -0.815931 23 1 0 -3.363070 0.407770 -1.376627 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2781424 0.8292621 0.6438137 Standard basis: 6-31G(d,p) (6D, 7F) There are 245 symmetry adapted cartesian basis functions of A symmetry. There are 245 symmetry adapted basis functions of A symmetry. 245 basis functions, 434 primitive gaussians, 245 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 816.5919642772 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 245 RedAO= T EigKep= 9.83D-04 NBF= 245 NBsUse= 245 1.00D-06 EigRej= -1.00D+00 NBFU= 245 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\final project\Dielsalder_react_prod_exo_Qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999476 0.026249 -0.010997 -0.015410 Ang= 3.71 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.711484251 A.U. after 14 cycles NFock= 14 Conv=0.38D-08 -V/T= 2.0099 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 6 0.007429732 -0.034375550 0.014244903 2 6 -0.011614860 0.027673335 -0.027308730 3 6 -0.018480100 0.062218875 -0.029691421 4 6 0.034240675 -0.050580301 0.029078600 5 1 0.004452727 -0.001444780 0.009909954 6 1 0.009342365 0.006510925 0.012862757 7 1 0.010089971 -0.005657077 0.006739088 8 1 -0.011458032 0.008313546 -0.006085384 9 6 -0.012842645 -0.001567065 0.000882373 10 1 -0.004786319 -0.002567431 -0.005414028 11 1 0.007100368 -0.000453351 -0.001586221 12 6 -0.009804747 -0.006647830 0.005991624 13 1 -0.006528713 -0.003280578 -0.003566188 14 1 0.006088895 0.002816866 -0.002168723 15 6 -0.015526130 -0.010474584 0.003591162 16 6 -0.015804176 0.013355443 0.007288416 17 8 0.011835371 0.001589116 -0.003435151 18 8 0.013574713 -0.006826298 -0.003958073 19 8 0.011003985 0.007441765 -0.005659557 20 6 -0.004972268 -0.003787855 -0.002366563 21 1 -0.000584952 -0.002497024 0.000809169 22 6 -0.001898488 -0.002485129 0.000378473 23 1 -0.000857371 0.002724984 -0.000536480 ------------------------------------------------------------------- Cartesian Forces: Max 0.062218875 RMS 0.015077400 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.053292637 RMS 0.007414462 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 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.00125 0.00258 0.00312 0.00735 0.01172 Eigenvalues --- 0.01337 0.01488 0.02058 0.02223 0.02439 Eigenvalues --- 0.02763 0.03195 0.03297 0.03548 0.03981 Eigenvalues --- 0.04039 0.04151 0.04244 0.04318 0.04531 Eigenvalues --- 0.04763 0.04871 0.05107 0.06761 0.06861 Eigenvalues --- 0.07066 0.07899 0.08201 0.08638 0.08949 Eigenvalues --- 0.10017 0.10598 0.10819 0.11162 0.12086 Eigenvalues --- 0.14356 0.16386 0.17232 0.19196 0.22061 Eigenvalues --- 0.22680 0.23147 0.23656 0.25245 0.25335 Eigenvalues --- 0.27347 0.28419 0.28662 0.28816 0.28903 Eigenvalues --- 0.29165 0.29351 0.29482 0.29539 0.29805 Eigenvalues --- 0.30401 0.30970 0.34491 0.34677 0.34777 Eigenvalues --- 0.51610 0.81229 0.826771000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R1 D66 D67 R8 D68 1 0.42597 0.22456 0.22351 0.18995 0.18807 D69 D64 D17 D65 D49 1 0.18702 0.15477 -0.15374 0.15372 0.14978 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.36329 0.42597 -0.03788 -0.00125 2 R2 0.00775 -0.03360 -0.02431 0.00258 3 R3 0.03194 -0.00297 -0.00827 0.00312 4 R4 0.00906 -0.01758 -0.03220 0.00735 5 R5 0.03005 -0.00065 0.02179 0.01172 6 R6 -0.00606 -0.01559 0.00886 0.01337 7 R7 0.00035 -0.02919 0.01450 0.01488 8 R8 0.27546 0.18995 -0.00177 0.02058 9 R9 0.02142 -0.00410 -0.00155 0.02223 10 R10 0.00539 -0.00608 -0.01222 0.02439 11 R11 0.01211 -0.02462 0.00089 0.02763 12 R12 0.03376 -0.00156 -0.00993 0.03195 13 R13 -0.00060 -0.01355 -0.01450 0.03297 14 R14 0.02696 0.00094 -0.01819 0.03548 15 R15 0.02501 -0.00055 0.00561 0.03981 16 R16 -0.03528 -0.00147 0.00127 0.04039 17 R17 0.02505 0.00347 0.00033 0.04151 18 R18 0.02709 -0.00234 -0.00699 0.04244 19 R19 -0.00401 0.00949 -0.01449 0.04318 20 R20 0.02282 0.00250 -0.01379 0.04531 21 R21 0.01300 -0.00277 -0.00910 0.04763 22 R22 0.02252 0.00261 -0.01610 0.04871 23 R23 0.00890 -0.00012 -0.00020 0.05107 24 R24 0.00043 0.01053 -0.01194 0.06761 25 R25 0.00631 0.00094 -0.00513 0.06861 26 A1 0.06523 0.01069 0.00841 0.07066 27 A2 0.02227 -0.03655 -0.00381 0.07899 28 A3 -0.00643 -0.06139 0.01046 0.08201 29 A4 -0.04724 0.04513 0.01031 0.08638 30 A5 -0.01518 0.00564 0.01388 0.08949 31 A6 -0.01970 0.03085 -0.00252 0.10017 32 A7 0.08663 0.00596 -0.02829 0.10598 33 A8 -0.00272 -0.03772 -0.01137 0.10819 34 A9 -0.04045 -0.04996 -0.00395 0.11162 35 A10 -0.02968 0.02879 0.00215 0.12086 36 A11 -0.01503 0.02378 0.00010 0.14356 37 A12 -0.00190 0.01928 -0.01349 0.16386 38 A13 -0.12800 -0.06131 0.00886 0.17232 39 A14 0.11826 0.01844 -0.00526 0.19196 40 A15 0.04858 -0.00509 -0.01654 0.22061 41 A16 0.01957 -0.00283 -0.00279 0.22680 42 A17 0.01107 -0.00106 -0.00209 0.23147 43 A18 -0.07165 0.03928 0.00151 0.23656 44 A19 -0.12219 -0.05893 -0.00523 0.25245 45 A20 -0.00385 0.01996 -0.00340 0.25335 46 A21 0.01422 -0.00291 0.00332 0.27347 47 A22 0.10625 0.00778 -0.00074 0.28419 48 A23 0.01840 -0.00037 -0.00282 0.28662 49 A24 -0.03612 0.02354 -0.00269 0.28816 50 A25 0.00719 0.00151 0.00035 0.28903 51 A26 -0.01794 -0.00053 -0.00806 0.29165 52 A27 0.01584 0.00545 -0.00485 0.29351 53 A28 0.01317 -0.00315 -0.01486 0.29482 54 A29 -0.01654 0.00545 -0.00211 0.29539 55 A30 -0.00214 -0.00877 -0.00782 0.29805 56 A31 0.01373 0.00190 -0.00287 0.30401 57 A32 0.00450 -0.01162 -0.01142 0.30970 58 A33 -0.01347 0.00913 0.00431 0.34491 59 A34 0.01903 -0.00990 -0.00090 0.34677 60 A35 -0.01551 0.00600 -0.01574 0.34777 61 A36 -0.00785 0.00390 0.00293 0.51610 62 A37 0.02187 -0.00583 0.00034 0.81229 63 A38 0.02549 0.00810 -0.01523 0.82677 64 A39 -0.04733 -0.00227 0.000001000.00000 65 A40 0.00735 -0.00512 0.000001000.00000 66 A41 0.04644 0.00099 0.000001000.00000 67 A42 -0.05367 0.00414 0.000001000.00000 68 A43 -0.01121 -0.01227 0.000001000.00000 69 A44 -0.01680 0.00119 0.000001000.00000 70 A45 0.00779 0.00293 0.000001000.00000 71 A46 0.01177 -0.00719 0.000001000.00000 72 A47 -0.00622 0.01309 0.000001000.00000 73 A48 -0.01179 -0.00436 0.000001000.00000 74 A49 0.01799 -0.00868 0.000001000.00000 75 D1 -0.05032 0.05890 0.000001000.00000 76 D2 -0.07232 0.04670 0.000001000.00000 77 D3 -0.05253 0.05826 0.000001000.00000 78 D4 -0.04613 0.09675 0.000001000.00000 79 D5 -0.06813 0.08455 0.000001000.00000 80 D6 -0.04834 0.09611 0.000001000.00000 81 D7 -0.06152 0.08629 0.000001000.00000 82 D8 -0.08351 0.07409 0.000001000.00000 83 D9 -0.06372 0.08565 0.000001000.00000 84 D10 0.06326 -0.07231 0.000001000.00000 85 D11 0.11620 -0.08789 0.000001000.00000 86 D12 0.07994 -0.05200 0.000001000.00000 87 D13 0.01728 -0.06964 0.000001000.00000 88 D14 0.07021 -0.08522 0.000001000.00000 89 D15 0.03396 -0.04933 0.000001000.00000 90 D16 0.07971 -0.13816 0.000001000.00000 91 D17 0.13264 -0.15374 0.000001000.00000 92 D18 0.09639 -0.11785 0.000001000.00000 93 D19 0.02660 0.03362 0.000001000.00000 94 D20 0.00582 0.03578 0.000001000.00000 95 D21 -0.03758 0.04875 0.000001000.00000 96 D22 -0.05836 0.05090 0.000001000.00000 97 D23 0.03998 -0.02671 0.000001000.00000 98 D24 0.01920 -0.02455 0.000001000.00000 99 D25 -0.03435 0.08285 0.000001000.00000 100 D26 -0.06812 0.10065 0.000001000.00000 101 D27 -0.05346 0.09756 0.000001000.00000 102 D28 -0.12356 0.08329 0.000001000.00000 103 D29 -0.15733 0.10109 0.000001000.00000 104 D30 -0.14267 0.09800 0.000001000.00000 105 D31 -0.08220 0.01837 0.000001000.00000 106 D32 -0.11598 0.03617 0.000001000.00000 107 D33 -0.10131 0.03308 0.000001000.00000 108 D34 -0.03675 -0.00562 0.000001000.00000 109 D35 -0.04328 0.00818 0.000001000.00000 110 D36 0.03399 -0.01844 0.000001000.00000 111 D37 0.02746 -0.00464 0.000001000.00000 112 D38 -0.01648 0.05025 0.000001000.00000 113 D39 -0.02301 0.06405 0.000001000.00000 114 D40 -0.04572 0.05650 0.000001000.00000 115 D41 -0.00471 0.06840 0.000001000.00000 116 D42 -0.08807 0.02249 0.000001000.00000 117 D43 -0.05399 0.02339 0.000001000.00000 118 D44 -0.01298 0.03529 0.000001000.00000 119 D45 -0.09634 -0.01062 0.000001000.00000 120 D46 -0.01469 0.08771 0.000001000.00000 121 D47 0.02632 0.09961 0.000001000.00000 122 D48 -0.05704 0.05369 0.000001000.00000 123 D49 -0.03216 0.14978 0.000001000.00000 124 D50 -0.02218 0.14657 0.000001000.00000 125 D51 -0.02605 0.13885 0.000001000.00000 126 D52 -0.11325 0.08222 0.000001000.00000 127 D53 -0.10326 0.07900 0.000001000.00000 128 D54 -0.10713 0.07129 0.000001000.00000 129 D55 -0.13571 0.10677 0.000001000.00000 130 D56 -0.12572 0.10356 0.000001000.00000 131 D57 -0.12960 0.09584 0.000001000.00000 132 D58 -0.05086 -0.14944 0.000001000.00000 133 D59 -0.10890 -0.08473 0.000001000.00000 134 D60 0.06969 -0.07349 0.000001000.00000 135 D61 0.01165 -0.00878 0.000001000.00000 136 D62 0.08930 -0.09829 0.000001000.00000 137 D63 0.03126 -0.03359 0.000001000.00000 138 D64 -0.12823 0.15477 0.000001000.00000 139 D65 -0.13339 0.15372 0.000001000.00000 140 D66 -0.00107 0.22456 0.000001000.00000 141 D67 -0.00624 0.22351 0.000001000.00000 142 D68 -0.14222 0.18807 0.000001000.00000 143 D69 -0.14738 0.18702 0.000001000.00000 144 D70 0.15014 -0.08257 0.000001000.00000 145 D71 0.17509 -0.10147 0.000001000.00000 146 D72 0.16800 -0.09929 0.000001000.00000 147 D73 0.14132 -0.09143 0.000001000.00000 148 D74 0.16627 -0.11033 0.000001000.00000 149 D75 0.15918 -0.10816 0.000001000.00000 150 D76 0.13678 -0.08531 0.000001000.00000 151 D77 0.16173 -0.10421 0.000001000.00000 152 D78 0.15463 -0.10204 0.000001000.00000 153 D79 -0.04541 0.04977 0.000001000.00000 154 D80 -0.02767 0.04795 0.000001000.00000 155 D81 0.11328 -0.13222 0.000001000.00000 156 D82 0.11926 -0.13133 0.000001000.00000 157 D83 0.02243 -0.03585 0.000001000.00000 158 D84 0.02940 -0.05041 0.000001000.00000 159 D85 -0.03785 0.03211 0.000001000.00000 160 D86 -0.03088 0.01755 0.000001000.00000 RFO step: Lambda0=3.726649282D-02 Lambda=-6.46987464D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.926 Iteration 1 RMS(Cart)= 0.12335089 RMS(Int)= 0.01098505 Iteration 2 RMS(Cart)= 0.01145656 RMS(Int)= 0.00204650 Iteration 3 RMS(Cart)= 0.00015246 RMS(Int)= 0.00204143 Iteration 4 RMS(Cart)= 0.00000016 RMS(Int)= 0.00204143 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.66460 -0.05329 0.00000 -0.04207 -0.04257 3.62203 R2 2.92141 -0.00084 0.00000 -0.02219 -0.02502 2.89638 R3 2.08476 -0.00831 0.00000 -0.02303 -0.02303 2.06173 R4 2.84404 -0.00355 0.00000 -0.01319 -0.01124 2.83280 R5 2.08138 -0.00853 0.00000 -0.02295 -0.02295 2.05843 R6 2.90558 0.00055 0.00000 -0.00340 -0.00283 2.90275 R7 2.84141 0.00045 0.00000 -0.02165 -0.02096 2.82045 R8 3.23395 -0.03771 0.00000 -0.10886 -0.10900 3.12495 R9 2.09046 -0.00577 0.00000 -0.01484 -0.01484 2.07562 R10 2.89561 -0.00200 0.00000 0.00234 0.00251 2.89812 R11 2.83144 -0.00313 0.00000 -0.01890 -0.01932 2.81213 R12 2.08285 -0.00938 0.00000 -0.02532 -0.02532 2.05754 R13 2.85750 -0.00080 0.00000 -0.00461 -0.00741 2.85009 R14 2.08656 -0.00752 0.00000 -0.01809 -0.01809 2.06848 R15 2.09146 -0.00709 0.00000 -0.02002 -0.02002 2.07144 R16 2.91795 0.00468 0.00000 0.00754 0.00841 2.92636 R17 2.08858 -0.00661 0.00000 -0.01442 -0.01442 2.07416 R18 2.08927 -0.00684 0.00000 -0.02068 -0.02068 2.06860 R19 2.64599 -0.00068 0.00000 0.00727 0.00991 2.65590 R20 2.28125 -0.01216 0.00000 -0.01447 -0.01447 2.26678 R21 2.63013 -0.00158 0.00000 -0.00913 -0.00927 2.62086 R22 2.28157 -0.01262 0.00000 -0.01375 -0.01375 2.26782 R23 2.05636 -0.00225 0.00000 -0.00507 -0.00507 2.05128 R24 2.53967 0.00105 0.00000 0.00032 0.00061 2.54027 R25 2.05907 -0.00189 0.00000 -0.00350 -0.00350 2.05557 A1 2.01142 -0.00852 0.00000 -0.04380 -0.04701 1.96441 A2 1.86319 -0.00022 0.00000 -0.04045 -0.03849 1.82470 A3 1.83258 0.00132 0.00000 -0.03015 -0.02623 1.80634 A4 1.99105 0.00298 0.00000 0.06992 0.07119 2.06224 A5 1.83772 0.00473 0.00000 0.00785 0.00187 1.83959 A6 1.92084 -0.00013 0.00000 0.03367 0.03131 1.95215 A7 1.99881 -0.00840 0.00000 -0.07383 -0.07214 1.92666 A8 1.88192 -0.00295 0.00000 -0.03650 -0.03861 1.84332 A9 1.73977 0.00536 0.00000 0.00859 0.00981 1.74958 A10 1.96461 0.00260 0.00000 0.04163 0.03959 2.00420 A11 1.98420 0.00106 0.00000 0.03310 0.03113 2.01533 A12 1.87781 0.00283 0.00000 0.02419 0.02259 1.90040 A13 1.70432 0.01568 0.00000 0.06526 0.06671 1.77103 A14 2.01853 -0.01523 0.00000 -0.07163 -0.07287 1.94566 A15 1.91063 -0.00560 0.00000 -0.05320 -0.05192 1.85871 A16 1.91634 -0.00130 0.00000 -0.00705 -0.00541 1.91093 A17 1.95390 -0.00173 0.00000 -0.00762 -0.00764 1.94625 A18 1.94777 0.00849 0.00000 0.07030 0.06765 2.01542 A19 1.68892 0.01746 0.00000 0.06058 0.05952 1.74844 A20 1.94734 -0.00158 0.00000 0.03107 0.03535 1.98269 A21 1.80147 -0.00312 0.00000 -0.01329 -0.01808 1.78339 A22 2.05645 -0.01149 0.00000 -0.08187 -0.08261 1.97384 A23 2.00017 -0.00307 0.00000 -0.02025 -0.01885 1.98131 A24 1.93616 0.00434 0.00000 0.03862 0.03755 1.97371 A25 1.89416 -0.00265 0.00000 0.00391 0.00533 1.89949 A26 1.92448 0.00298 0.00000 0.00355 0.00425 1.92873 A27 1.91069 -0.00195 0.00000 -0.00163 -0.00543 1.90526 A28 1.86512 -0.00064 0.00000 -0.00648 -0.00701 1.85811 A29 1.94104 0.00214 0.00000 0.01785 0.01943 1.96047 A30 1.92776 0.00016 0.00000 -0.01684 -0.01619 1.91157 A31 1.91074 0.00013 0.00000 -0.00695 -0.01087 1.89987 A32 1.89747 -0.00054 0.00000 -0.01281 -0.01208 1.88540 A33 1.92124 -0.00105 0.00000 0.00933 0.01094 1.93219 A34 1.90550 0.00071 0.00000 0.00260 0.00380 1.90930 A35 1.94142 0.00184 0.00000 0.01229 0.01319 1.95462 A36 1.88675 -0.00115 0.00000 -0.00504 -0.00565 1.88110 A37 1.91462 -0.00463 0.00000 -0.01169 -0.01421 1.90041 A38 2.29898 -0.00642 0.00000 -0.01764 -0.01649 2.28249 A39 2.06959 0.01104 0.00000 0.02929 0.03037 2.09996 A40 1.93484 -0.00048 0.00000 -0.00678 -0.01680 1.91804 A41 2.27442 -0.01022 0.00000 -0.02981 -0.02484 2.24957 A42 2.07368 0.01066 0.00000 0.03653 0.04157 2.11525 A43 1.92790 0.00310 0.00000 -0.00674 -0.01285 1.91505 A44 2.10580 0.00246 0.00000 0.01259 0.01104 2.11684 A45 1.98827 -0.00165 0.00000 0.00100 -0.00166 1.98661 A46 2.18794 -0.00083 0.00000 -0.01852 -0.01953 2.16842 A47 2.00025 0.00172 0.00000 0.01133 0.01131 2.01156 A48 2.10090 0.00126 0.00000 0.00794 0.00770 2.10860 A49 2.18203 -0.00297 0.00000 -0.01913 -0.01943 2.16260 D1 -3.05779 0.00145 0.00000 0.08959 0.08810 -2.96969 D2 1.02386 0.00653 0.00000 0.11782 0.11345 1.13731 D3 -0.93338 0.00212 0.00000 0.09922 0.09707 -0.83630 D4 -0.82712 -0.00112 0.00000 0.11658 0.11710 -0.71001 D5 -3.02864 0.00396 0.00000 0.14481 0.14245 -2.88620 D6 1.29730 -0.00045 0.00000 0.12621 0.12607 1.42337 D7 1.21204 -0.00075 0.00000 0.12234 0.12416 1.33620 D8 -0.98948 0.00433 0.00000 0.15057 0.14950 -0.83998 D9 -2.94673 -0.00008 0.00000 0.13196 0.13313 -2.81360 D10 -0.06460 -0.00099 0.00000 -0.12021 -0.12165 -0.18625 D11 2.09144 -0.00516 0.00000 -0.16821 -0.16786 1.92358 D12 -2.11170 -0.00262 0.00000 -0.11512 -0.11610 -2.22780 D13 -2.22952 0.00404 0.00000 -0.08694 -0.08704 -2.31656 D14 -0.07348 -0.00013 0.00000 -0.13493 -0.13325 -0.20674 D15 2.00656 0.00240 0.00000 -0.08184 -0.08149 1.92507 D16 1.94580 -0.00076 0.00000 -0.17496 -0.17523 1.77057 D17 -2.18135 -0.00494 0.00000 -0.22295 -0.22144 -2.40279 D18 -0.10130 -0.00240 0.00000 -0.16986 -0.16968 -0.27098 D19 2.18285 -0.00571 0.00000 0.00038 -0.00250 2.18035 D20 -0.95675 -0.00220 0.00000 0.02638 0.02374 -0.93301 D21 0.05224 0.00110 0.00000 0.06153 0.06209 0.11434 D22 -3.08735 0.00462 0.00000 0.08753 0.08833 -2.99902 D23 -2.10105 -0.00534 0.00000 -0.04681 -0.04707 -2.14813 D24 1.04254 -0.00182 0.00000 -0.02081 -0.02084 1.02170 D25 -0.81466 -0.00818 0.00000 0.04735 0.04779 -0.76687 D26 -2.89493 -0.00880 0.00000 0.05588 0.05644 -2.83849 D27 1.32459 -0.00648 0.00000 0.06422 0.06422 1.38881 D28 -3.03617 0.00314 0.00000 0.14139 0.14234 -2.89383 D29 1.16675 0.00252 0.00000 0.14992 0.15099 1.31774 D30 -0.89692 0.00484 0.00000 0.15826 0.15877 -0.73815 D31 1.04751 -0.00214 0.00000 0.05191 0.05143 1.09894 D32 -1.03276 -0.00276 0.00000 0.06045 0.06008 -0.97268 D33 -3.09643 -0.00044 0.00000 0.06878 0.06786 -3.02856 D34 0.97113 0.00196 0.00000 0.01824 0.01626 0.98739 D35 -2.17484 0.00346 0.00000 0.05286 0.05111 -2.12373 D36 3.10600 -0.00418 0.00000 -0.04855 -0.04916 3.05684 D37 -0.03997 -0.00269 0.00000 -0.01393 -0.01431 -0.05429 D38 -0.98933 0.00209 0.00000 0.04706 0.04740 -0.94193 D39 2.14789 0.00359 0.00000 0.08168 0.08224 2.23013 D40 -3.12054 0.00010 0.00000 0.08334 0.08570 -3.03484 D41 1.08966 -0.00476 0.00000 0.04019 0.04253 1.13218 D42 -1.23712 0.00480 0.00000 0.09423 0.09031 -1.14681 D43 -1.09010 0.00211 0.00000 0.08659 0.08799 -1.00212 D44 3.12010 -0.00275 0.00000 0.04345 0.04481 -3.11828 D45 0.79332 0.00681 0.00000 0.09749 0.09259 0.88591 D46 1.12785 -0.00339 0.00000 0.07902 0.08255 1.21040 D47 -0.94513 -0.00826 0.00000 0.03587 0.03938 -0.90576 D48 3.01127 0.00131 0.00000 0.08991 0.08716 3.09843 D49 -2.78864 -0.00840 0.00000 0.09682 0.09488 -2.69377 D50 -0.75123 -0.00904 0.00000 0.09328 0.09194 -0.65929 D51 1.37305 -0.00818 0.00000 0.07354 0.07104 1.44409 D52 -0.88170 0.00182 0.00000 0.13379 0.13341 -0.74829 D53 1.15571 0.00118 0.00000 0.13025 0.13048 1.28619 D54 -3.00319 0.00203 0.00000 0.11050 0.10958 -2.89362 D55 1.29536 0.00468 0.00000 0.16889 0.17000 1.46536 D56 -2.95041 0.00404 0.00000 0.16535 0.16706 -2.78334 D57 -0.82613 0.00489 0.00000 0.14561 0.14616 -0.67997 D58 1.80989 0.01274 0.00000 -0.07328 -0.07206 1.73783 D59 -1.28233 0.01315 0.00000 0.03067 0.03319 -1.24914 D60 -0.06007 -0.00202 0.00000 -0.11868 -0.11949 -0.17956 D61 3.13089 -0.00161 0.00000 -0.01472 -0.01423 3.11665 D62 -2.21600 -0.00536 0.00000 -0.15622 -0.15924 -2.37524 D63 0.97495 -0.00495 0.00000 -0.05226 -0.05398 0.92097 D64 0.12293 0.00274 0.00000 0.23231 0.23099 0.35392 D65 -2.99380 0.00425 0.00000 0.23465 0.23337 -2.76044 D66 -1.69093 -0.01469 0.00000 0.17653 0.17866 -1.51227 D67 1.47553 -0.01319 0.00000 0.17887 0.18103 1.65656 D68 2.21069 0.00122 0.00000 0.28008 0.28116 2.49185 D69 -0.90604 0.00273 0.00000 0.28241 0.28354 -0.62250 D70 -0.15736 -0.00331 0.00000 -0.13640 -0.13548 -0.29285 D71 1.91795 -0.00347 0.00000 -0.15453 -0.15424 1.76371 D72 -2.28454 -0.00330 0.00000 -0.15153 -0.15056 -2.43510 D73 -2.25036 -0.00010 0.00000 -0.15148 -0.15098 -2.40134 D74 -0.17505 -0.00025 0.00000 -0.16961 -0.16973 -0.34478 D75 1.90565 -0.00009 0.00000 -0.16661 -0.16605 1.73960 D76 1.96494 -0.00077 0.00000 -0.14389 -0.14393 1.82101 D77 -2.24294 -0.00092 0.00000 -0.16202 -0.16268 -2.40562 D78 -0.16224 -0.00076 0.00000 -0.15902 -0.15900 -0.32124 D79 0.02547 0.00094 0.00000 0.08737 0.08615 0.11162 D80 -3.11782 -0.00207 0.00000 0.06522 0.06308 -3.05474 D81 -0.09674 -0.00263 0.00000 -0.20713 -0.20491 -0.30165 D82 3.02321 -0.00426 0.00000 -0.21014 -0.20806 2.81515 D83 -0.02389 0.00279 0.00000 -0.03426 -0.03503 -0.05892 D84 3.12231 0.00120 0.00000 -0.07082 -0.07117 3.05114 D85 -3.11341 0.00311 0.00000 0.07434 0.07278 -3.04063 D86 0.03280 0.00153 0.00000 0.03778 0.03664 0.06943 Item Value Threshold Converged? Maximum Force 0.053293 0.000450 NO RMS Force 0.007414 0.000300 NO Maximum Displacement 0.563891 0.001800 NO RMS Displacement 0.126648 0.001200 NO Predicted change in Energy=-1.777339D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002818 0.792349 2.372785 2 6 0 1.496392 0.014259 3.278695 3 6 0 1.344337 2.592544 3.334026 4 6 0 0.083352 2.320859 2.299296 5 1 0 -0.077210 0.235313 1.437634 6 1 0 0.265975 2.699361 1.294869 7 1 0 1.351899 3.689661 3.385885 8 1 0 1.490680 -1.068625 3.161003 9 6 0 1.061844 2.016430 4.726965 10 1 0 1.644420 2.576038 5.465593 11 1 0 0.007576 2.154912 4.993247 12 6 0 1.402546 0.505814 4.730958 13 1 0 2.380911 0.354078 5.204774 14 1 0 0.665764 -0.079088 5.290699 15 6 0 -1.153876 0.502058 3.288182 16 6 0 -1.253553 2.742089 2.856003 17 8 0 -1.799942 1.709664 3.603701 18 8 0 -1.841285 3.777103 2.702689 19 8 0 -1.537410 -0.531433 3.761118 20 6 0 2.563885 2.069667 2.660393 21 1 0 3.249878 2.732595 2.142479 22 6 0 2.617035 0.727885 2.598612 23 1 0 3.391949 0.174876 2.072382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.916696 0.000000 3 C 2.445304 2.583357 0.000000 4 C 1.532700 2.876857 1.653651 0.000000 5 H 1.091022 2.431993 3.342698 2.262242 0.000000 6 H 2.207001 3.557986 2.309207 1.088802 2.491925 7 H 3.355003 3.679802 1.098368 2.159516 4.215513 8 H 2.512976 1.089277 3.668176 3.769843 2.669931 9 C 2.859028 2.508985 1.533619 2.635090 3.910181 10 H 3.931972 3.371520 2.152650 3.539420 4.966634 11 H 2.953558 3.120682 2.175193 2.700121 4.041587 12 C 2.760096 1.536068 2.511821 3.308722 3.620612 13 H 3.727520 2.146540 3.095951 4.193901 4.499756 14 H 3.117792 2.178719 3.380332 3.879104 3.936619 15 C 1.499051 2.694802 3.257806 2.411776 2.157519 16 C 2.366289 3.896398 2.645732 1.508201 3.111185 17 O 2.363530 3.721000 3.276994 2.371039 3.135819 18 O 3.521016 5.062693 3.456870 2.446957 4.154106 19 O 2.456591 3.120011 4.271546 3.591569 2.849327 20 C 2.881358 2.397194 1.488113 2.519233 3.440258 21 H 3.794420 3.428563 2.251774 3.197030 4.219328 22 C 2.630358 1.492520 2.374352 3.007774 2.974802 23 H 3.463518 2.252582 3.410217 3.950132 3.527268 6 7 8 9 10 6 H 0.000000 7 H 2.555831 0.000000 8 H 4.379507 4.765619 0.000000 9 C 3.588745 2.163869 3.486217 0.000000 10 H 4.394345 2.377164 4.314898 1.094590 0.000000 11 H 3.747158 2.597358 3.993484 1.096159 1.754913 12 C 4.232039 3.456684 2.225172 1.548565 2.209981 13 H 5.025999 3.936157 2.644541 2.175236 2.355324 14 H 4.883265 4.278150 2.489031 2.205872 2.835146 15 C 3.288984 4.055770 3.078457 3.045133 4.107673 16 C 2.178974 2.822596 4.705888 3.064007 3.903304 17 O 3.252417 3.728530 4.329326 3.089603 4.010097 18 O 2.753911 3.266624 5.898570 3.952951 4.607205 19 O 4.446641 5.128991 3.133376 3.765712 4.762946 20 C 2.746191 2.149332 3.354289 2.555324 2.995158 21 H 3.102132 2.462591 4.310620 3.461207 3.693926 22 C 3.333759 3.315491 2.193720 2.934085 3.547003 23 H 4.092587 4.270925 2.519170 3.983406 4.509248 11 12 13 14 15 11 H 0.000000 12 C 2.175836 0.000000 13 H 2.986715 1.097599 0.000000 14 H 2.347861 1.094654 1.771086 0.000000 15 C 2.643510 2.935458 4.023673 2.767471 0.000000 16 C 2.550104 3.946041 4.942534 4.191725 2.283517 17 O 2.322973 3.602207 4.677668 3.482141 1.405442 18 O 3.361018 5.033651 5.983683 5.277623 3.397242 19 O 3.334902 3.264937 4.268666 2.719965 1.199530 20 C 3.461819 2.842813 3.074182 3.890825 4.083291 21 H 4.355814 3.882192 3.973675 4.949191 5.067640 22 C 3.818371 2.463981 2.643401 3.421403 3.840088 23 H 4.889374 3.336956 3.296391 4.225417 4.716963 16 17 18 19 20 16 C 0.000000 17 O 1.386901 0.000000 18 O 1.200079 2.255623 0.000000 19 O 3.408189 2.261906 4.447032 0.000000 20 C 3.881140 4.479109 4.724685 4.979753 0.000000 21 H 4.559615 5.355580 5.227310 6.015978 1.085493 22 C 4.370894 4.635060 5.402331 4.494076 1.344255 23 H 5.365196 5.626388 6.384361 5.258259 2.149809 21 22 23 21 H 0.000000 22 C 2.151141 0.000000 23 H 2.562620 1.087763 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 6 0 0.077501 0.436848 -1.068376 2 6 0 -1.638775 0.949050 -0.385902 3 6 0 -0.730779 -1.334364 0.411151 4 6 0 0.454457 -1.000467 -0.692611 5 1 0 0.041171 0.699675 -2.126645 6 1 0 0.455746 -1.686080 -1.538436 7 1 0 -0.415024 -2.319806 0.779413 8 1 0 -1.947949 1.902235 -0.812953 9 6 0 -0.719941 -0.328135 1.568464 10 1 0 -1.154734 -0.803020 2.453658 11 1 0 0.309034 -0.059303 1.833991 12 6 0 -1.493930 0.943966 1.143312 13 1 0 -2.500761 0.920947 1.579759 14 1 0 -1.000845 1.858314 1.488425 15 6 0 1.030659 1.309852 -0.309095 16 6 0 1.818634 -0.820591 -0.075087 17 8 0 1.985527 0.496752 0.325224 18 8 0 2.695897 -1.627885 0.062303 19 8 0 1.059241 2.500638 -0.167376 20 6 0 -2.006066 -1.419582 -0.350991 21 1 0 -2.430176 -2.377622 -0.634863 22 6 0 -2.451787 -0.232790 -0.798068 23 1 0 -3.321624 -0.114100 -1.440350 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3047364 0.8721567 0.6693887 Standard basis: 6-31G(d,p) (6D, 7F) There are 245 symmetry adapted cartesian basis functions of A symmetry. There are 245 symmetry adapted basis functions of A symmetry. 245 basis functions, 434 primitive gaussians, 245 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 828.2220113843 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 245 RedAO= T EigKep= 9.19D-04 NBF= 245 NBsUse= 245 1.00D-06 EigRej= -1.00D+00 NBFU= 245 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\final project\Dielsalder_react_prod_exo_Qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997914 0.054028 -0.011764 -0.033329 Ang= 7.40 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.726282094 A.U. after 14 cycles NFock= 14 Conv=0.76D-08 -V/T= 2.0094 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 6 0.022604998 -0.033196594 0.021907224 2 6 -0.023380374 0.031975426 -0.024779834 3 6 -0.021170932 0.049408824 -0.020711290 4 6 0.023556210 -0.039135644 0.020600461 5 1 0.000880295 0.000580628 0.001130453 6 1 0.001735182 0.005934269 0.003678675 7 1 0.005747433 -0.001132159 0.004055142 8 1 -0.005492545 0.001456558 -0.002291819 9 6 -0.000190745 -0.007010697 0.000788775 10 1 0.001142666 -0.002824371 -0.000524578 11 1 0.004707384 0.002542961 0.000854660 12 6 -0.001745988 -0.002526106 0.003472367 13 1 -0.001817075 -0.002851020 -0.000533658 14 1 0.000490245 0.001460600 0.000090163 15 6 -0.007788985 -0.000231838 -0.001643202 16 6 -0.003794470 0.008458811 -0.002952407 17 8 -0.001899821 -0.002887382 -0.003804097 18 8 0.003390899 0.000759986 0.002520879 19 8 0.001453675 0.000404821 -0.001767149 20 6 -0.001543994 -0.009644671 -0.000693878 21 1 0.001266262 -0.000122526 0.002540719 22 6 0.002025662 -0.002287888 -0.001636129 23 1 -0.000175983 0.000868012 -0.000301475 ------------------------------------------------------------------- Cartesian Forces: Max 0.049408824 RMS 0.012451208 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040236942 RMS 0.004816164 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 --- -0.00495 0.00298 0.00324 0.00918 0.01225 Eigenvalues --- 0.01357 0.01487 0.02064 0.02224 0.02483 Eigenvalues --- 0.02758 0.03192 0.03410 0.03550 0.03979 Eigenvalues --- 0.04061 0.04147 0.04227 0.04308 0.04571 Eigenvalues --- 0.04738 0.04873 0.05184 0.06753 0.06873 Eigenvalues --- 0.07058 0.07893 0.08162 0.08610 0.09006 Eigenvalues --- 0.10030 0.10588 0.10911 0.11064 0.12029 Eigenvalues --- 0.14311 0.16351 0.17186 0.19091 0.21972 Eigenvalues --- 0.22458 0.23058 0.23502 0.25077 0.25339 Eigenvalues --- 0.27254 0.28421 0.28664 0.28769 0.28901 Eigenvalues --- 0.29162 0.29341 0.29481 0.29539 0.29729 Eigenvalues --- 0.30320 0.30978 0.34306 0.34604 0.34677 Eigenvalues --- 0.51531 0.81208 0.826611000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R1 R8 D67 D66 D69 1 0.47397 0.23254 0.23055 0.20948 0.18109 D58 D68 D65 D49 D17 1 -0.16906 0.16002 0.15507 0.14142 -0.13833 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.52857 0.47397 -0.03923 -0.00495 2 R2 0.00911 -0.03959 0.00626 0.00298 3 R3 0.01609 -0.00233 -0.01317 0.00324 4 R4 0.00299 -0.01803 0.01618 0.00918 5 R5 0.01550 0.00070 0.01945 0.01225 6 R6 0.00052 -0.01298 0.01142 0.01357 7 R7 0.00597 -0.03202 0.01490 0.01487 8 R8 0.33372 0.23254 -0.00075 0.02064 9 R9 0.01062 -0.00556 -0.00275 0.02224 10 R10 -0.00287 -0.00868 -0.00714 0.02483 11 R11 0.01169 -0.02140 0.00051 0.02758 12 R12 0.01728 0.00035 -0.00534 0.03192 13 R13 0.00459 -0.01404 -0.00313 0.03410 14 R14 0.01320 0.00207 0.01434 0.03550 15 R15 0.01316 -0.00388 0.00370 0.03979 16 R16 -0.01478 -0.00168 -0.00041 0.04061 17 R17 0.01158 0.00428 -0.00071 0.04147 18 R18 0.01397 -0.00142 -0.00899 0.04227 19 R19 -0.00524 0.01343 -0.00692 0.04308 20 R20 0.01093 0.00317 -0.00642 0.04571 21 R21 0.00857 0.00316 -0.00656 0.04738 22 R22 0.01064 0.00292 -0.00956 0.04873 23 R23 0.00410 0.00007 0.00011 0.05184 24 R24 0.00308 0.01390 -0.00581 0.06753 25 R25 0.00288 0.00098 -0.00138 0.06873 26 A1 0.09356 0.00879 0.00467 0.07058 27 A2 0.00563 -0.04779 -0.00199 0.07893 28 A3 -0.05196 -0.04476 0.00427 0.08162 29 A4 -0.03605 0.04781 0.00763 0.08610 30 A5 0.00387 0.00423 0.00264 0.09006 31 A6 -0.01726 0.02057 0.00180 0.10030 32 A7 0.10386 0.00272 0.00516 0.10588 33 A8 0.00802 -0.02713 -0.00530 0.10911 34 A9 -0.07707 -0.06610 -0.00231 0.11064 35 A10 -0.01973 0.03107 0.00166 0.12029 36 A11 -0.00999 0.02187 -0.00123 0.14311 37 A12 -0.00790 0.01998 -0.00100 0.16351 38 A13 -0.18725 -0.06648 0.00823 0.17186 39 A14 0.14417 0.03416 -0.00163 0.19091 40 A15 0.05847 -0.01485 -0.00150 0.21972 41 A16 0.00506 -0.00039 0.00129 0.22458 42 A17 0.00440 -0.00117 -0.00014 0.23058 43 A18 -0.03840 0.03611 0.00107 0.23502 44 A19 -0.18125 -0.07107 -0.00086 0.25077 45 A20 -0.01483 0.01952 0.00415 0.25339 46 A21 0.00891 -0.01169 0.00074 0.27254 47 A22 0.14478 0.00001 0.00103 0.28421 48 A23 0.02739 0.03400 -0.00233 0.28664 49 A24 -0.01888 0.01885 -0.00227 0.28769 50 A25 0.00029 0.00207 -0.00024 0.28901 51 A26 -0.00699 0.00365 -0.00122 0.29162 52 A27 0.00759 -0.00001 -0.00166 0.29341 53 A28 0.00610 -0.00630 -0.00282 0.29481 54 A29 -0.01174 0.00757 0.00012 0.29539 55 A30 0.00439 -0.00694 0.00132 0.29729 56 A31 0.01417 0.00360 0.00107 0.30320 57 A32 0.00281 -0.01763 0.00012 0.30978 58 A33 -0.00929 0.01322 0.00229 0.34306 59 A34 0.00384 -0.01202 -0.00183 0.34604 60 A35 -0.01144 0.00673 -0.00012 0.34677 61 A36 0.00031 0.00479 -0.00088 0.51531 62 A37 0.00901 -0.01087 -0.00020 0.81208 63 A38 0.01316 0.01183 -0.00126 0.82661 64 A39 -0.02183 -0.00070 0.000001000.00000 65 A40 0.01415 -0.01525 0.000001000.00000 66 A41 0.01738 0.00915 0.000001000.00000 67 A42 -0.03147 0.00561 0.000001000.00000 68 A43 0.00433 -0.01855 0.000001000.00000 69 A44 -0.00732 -0.00327 0.000001000.00000 70 A45 0.00530 0.00364 0.000001000.00000 71 A46 0.00915 -0.01058 0.000001000.00000 72 A47 -0.00640 0.01158 0.000001000.00000 73 A48 -0.00501 -0.00284 0.000001000.00000 74 A49 0.01176 -0.00933 0.000001000.00000 75 D1 -0.03493 0.05194 0.000001000.00000 76 D2 -0.07800 0.02984 0.000001000.00000 77 D3 -0.04261 0.04189 0.000001000.00000 78 D4 -0.01331 0.08306 0.000001000.00000 79 D5 -0.05637 0.06096 0.000001000.00000 80 D6 -0.02098 0.07301 0.000001000.00000 81 D7 -0.05177 0.06799 0.000001000.00000 82 D8 -0.09483 0.04589 0.000001000.00000 83 D9 -0.05944 0.05794 0.000001000.00000 84 D10 0.06399 -0.05742 0.000001000.00000 85 D11 0.11733 -0.09203 0.000001000.00000 86 D12 0.09239 -0.06644 0.000001000.00000 87 D13 0.00241 -0.03768 0.000001000.00000 88 D14 0.05575 -0.07229 0.000001000.00000 89 D15 0.03081 -0.04670 0.000001000.00000 90 D16 0.04850 -0.10373 0.000001000.00000 91 D17 0.10185 -0.13833 0.000001000.00000 92 D18 0.07691 -0.11275 0.000001000.00000 93 D19 0.05409 0.05036 0.000001000.00000 94 D20 0.04014 0.03957 0.000001000.00000 95 D21 -0.02928 0.05856 0.000001000.00000 96 D22 -0.04324 0.04776 0.000001000.00000 97 D23 0.02584 -0.01996 0.000001000.00000 98 D24 0.01188 -0.03075 0.000001000.00000 99 D25 0.04822 0.08707 0.000001000.00000 100 D26 0.03414 0.10943 0.000001000.00000 101 D27 0.03735 0.10670 0.000001000.00000 102 D28 -0.07651 0.08397 0.000001000.00000 103 D29 -0.09060 0.10633 0.000001000.00000 104 D30 -0.08739 0.10360 0.000001000.00000 105 D31 -0.03834 0.00837 0.000001000.00000 106 D32 -0.05243 0.03074 0.000001000.00000 107 D33 -0.04921 0.02801 0.000001000.00000 108 D34 -0.04477 0.00322 0.000001000.00000 109 D35 -0.05741 0.02389 0.000001000.00000 110 D36 0.02597 -0.02569 0.000001000.00000 111 D37 0.01333 -0.00503 0.000001000.00000 112 D38 -0.01772 0.05540 0.000001000.00000 113 D39 -0.03036 0.07606 0.000001000.00000 114 D40 -0.03927 0.05164 0.000001000.00000 115 D41 0.02057 0.07170 0.000001000.00000 116 D42 -0.11373 0.01285 0.000001000.00000 117 D43 -0.07373 0.02968 0.000001000.00000 118 D44 -0.01389 0.04975 0.000001000.00000 119 D45 -0.14819 -0.00910 0.000001000.00000 120 D46 0.01511 0.08738 0.000001000.00000 121 D47 0.07494 0.10745 0.000001000.00000 122 D48 -0.05936 0.04860 0.000001000.00000 123 D49 0.07319 0.14142 0.000001000.00000 124 D50 0.07677 0.13709 0.000001000.00000 125 D51 0.08268 0.13078 0.000001000.00000 126 D52 -0.07162 0.07967 0.000001000.00000 127 D53 -0.06805 0.07534 0.000001000.00000 128 D54 -0.06213 0.06904 0.000001000.00000 129 D55 -0.09195 0.10659 0.000001000.00000 130 D56 -0.08837 0.10226 0.000001000.00000 131 D57 -0.08246 0.09595 0.000001000.00000 132 D58 -0.12996 -0.16906 0.000001000.00000 133 D59 -0.17922 -0.09899 0.000001000.00000 134 D60 0.05600 -0.08306 0.000001000.00000 135 D61 0.00674 -0.01299 0.000001000.00000 136 D62 0.07703 -0.11146 0.000001000.00000 137 D63 0.02777 -0.04138 0.000001000.00000 138 D64 -0.10297 0.13400 0.000001000.00000 139 D65 -0.10502 0.15507 0.000001000.00000 140 D66 0.09064 0.20948 0.000001000.00000 141 D67 0.08859 0.23055 0.000001000.00000 142 D68 -0.12512 0.16002 0.000001000.00000 143 D69 -0.12716 0.18109 0.000001000.00000 144 D70 0.08289 -0.07311 0.000001000.00000 145 D71 0.09666 -0.09915 0.000001000.00000 146 D72 0.09236 -0.09687 0.000001000.00000 147 D73 0.08494 -0.08063 0.000001000.00000 148 D74 0.09871 -0.10667 0.000001000.00000 149 D75 0.09441 -0.10439 0.000001000.00000 150 D76 0.08175 -0.07293 0.000001000.00000 151 D77 0.09553 -0.09897 0.000001000.00000 152 D78 0.09122 -0.09669 0.000001000.00000 153 D79 -0.03701 0.02623 0.000001000.00000 154 D80 -0.02417 0.03596 0.000001000.00000 155 D81 0.09012 -0.10234 0.000001000.00000 156 D82 0.09281 -0.12141 0.000001000.00000 157 D83 0.01867 -0.03207 0.000001000.00000 158 D84 0.03140 -0.05331 0.000001000.00000 159 D85 -0.03058 0.03959 0.000001000.00000 160 D86 -0.01784 0.01835 0.000001000.00000 RFO step: Lambda0=3.683523460D-02 Lambda=-3.63946107D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12904255 RMS(Int)= 0.01329411 Iteration 2 RMS(Cart)= 0.01523812 RMS(Int)= 0.00181230 Iteration 3 RMS(Cart)= 0.00028808 RMS(Int)= 0.00179007 Iteration 4 RMS(Cart)= 0.00000027 RMS(Int)= 0.00179007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.62203 -0.04024 0.00000 0.00970 0.00899 3.63102 R2 2.89638 0.00501 0.00000 -0.01013 -0.01450 2.88189 R3 2.06173 -0.00133 0.00000 -0.00168 -0.00168 2.06006 R4 2.83280 0.00211 0.00000 0.00402 0.00430 2.83710 R5 2.05843 -0.00117 0.00000 -0.00092 -0.00092 2.05751 R6 2.90275 0.00313 0.00000 -0.00042 0.00032 2.90307 R7 2.82045 0.00028 0.00000 -0.01808 -0.01759 2.80286 R8 3.12495 -0.01823 0.00000 0.03445 0.03398 3.15892 R9 2.07562 -0.00090 0.00000 -0.00746 -0.00746 2.06816 R10 2.89812 0.00325 0.00000 0.01653 0.01607 2.91419 R11 2.81213 0.00148 0.00000 0.00837 0.00926 2.82138 R12 2.05754 -0.00104 0.00000 -0.00044 -0.00044 2.05709 R13 2.85009 0.00307 0.00000 0.00131 -0.00038 2.84971 R14 2.06848 -0.00119 0.00000 -0.00089 -0.00089 2.06758 R15 2.07144 -0.00400 0.00000 -0.01753 -0.01753 2.05391 R16 2.92636 0.00083 0.00000 -0.00735 -0.00721 2.91916 R17 2.07416 -0.00145 0.00000 -0.00102 -0.00102 2.07314 R18 2.06860 -0.00107 0.00000 -0.00362 -0.00362 2.06497 R19 2.65590 -0.00025 0.00000 0.01038 0.01320 2.66910 R20 2.26678 -0.00151 0.00000 -0.00002 -0.00002 2.26677 R21 2.62086 0.00121 0.00000 0.01759 0.01910 2.63997 R22 2.26782 -0.00133 0.00000 -0.00153 -0.00153 2.26629 R23 2.05128 -0.00048 0.00000 0.00000 0.00000 2.05128 R24 2.54027 -0.00243 0.00000 0.00159 0.00317 2.54344 R25 2.05557 -0.00042 0.00000 -0.00101 -0.00101 2.05456 A1 1.96441 -0.00506 0.00000 -0.02756 -0.03087 1.93354 A2 1.82470 -0.00063 0.00000 -0.06069 -0.05860 1.76610 A3 1.80634 0.00716 0.00000 0.05238 0.05662 1.86296 A4 2.06224 0.00172 0.00000 0.05642 0.05744 2.11969 A5 1.83959 -0.00012 0.00000 -0.00955 -0.01294 1.82665 A6 1.95215 -0.00237 0.00000 -0.00978 -0.00905 1.94310 A7 1.92666 -0.00714 0.00000 -0.07941 -0.07785 1.84881 A8 1.84332 0.00394 0.00000 0.02633 0.02545 1.86876 A9 1.74958 0.00463 0.00000 -0.01496 -0.01623 1.73335 A10 2.00420 0.00042 0.00000 0.03684 0.03706 2.04126 A11 2.01533 -0.00017 0.00000 0.02082 0.01910 2.03443 A12 1.90040 -0.00090 0.00000 0.00234 0.00192 1.90232 A13 1.77103 0.01097 0.00000 0.05899 0.05981 1.83084 A14 1.94566 -0.00358 0.00000 0.01019 0.00763 1.95329 A15 1.85871 -0.00597 0.00000 -0.09773 -0.09747 1.76124 A16 1.91093 -0.00028 0.00000 0.00990 0.00945 1.92038 A17 1.94625 0.00034 0.00000 -0.00166 -0.00038 1.94588 A18 2.01542 -0.00029 0.00000 0.02240 0.02108 2.03649 A19 1.74844 0.00989 0.00000 0.01864 0.01579 1.76423 A20 1.98269 0.00083 0.00000 0.04798 0.05097 2.03366 A21 1.78339 -0.00158 0.00000 -0.02000 -0.02534 1.75805 A22 1.97384 -0.00753 0.00000 -0.09742 -0.09734 1.87650 A23 1.98131 0.00120 0.00000 0.07475 0.07875 2.06006 A24 1.97371 -0.00085 0.00000 -0.00873 -0.00695 1.96676 A25 1.89949 0.00012 0.00000 0.01960 0.02036 1.91985 A26 1.92873 0.00094 0.00000 -0.00313 -0.00247 1.92626 A27 1.90526 -0.00090 0.00000 0.00104 -0.00228 1.90298 A28 1.85811 -0.00048 0.00000 -0.01262 -0.01291 1.84521 A29 1.96047 0.00109 0.00000 0.02025 0.02177 1.98224 A30 1.91157 -0.00072 0.00000 -0.02529 -0.02523 1.88634 A31 1.89987 -0.00047 0.00000 -0.01468 -0.01803 1.88184 A32 1.88540 -0.00037 0.00000 -0.02893 -0.02830 1.85710 A33 1.93219 0.00032 0.00000 0.03052 0.03176 1.96395 A34 1.90930 0.00111 0.00000 -0.00059 0.00006 1.90937 A35 1.95462 0.00008 0.00000 0.01072 0.01125 1.96587 A36 1.88110 -0.00066 0.00000 0.00141 0.00116 1.88226 A37 1.90041 0.00056 0.00000 -0.00617 -0.01018 1.89022 A38 2.28249 -0.00220 0.00000 -0.00417 -0.00241 2.28008 A39 2.09996 0.00163 0.00000 0.01114 0.01291 2.11287 A40 1.91804 0.00083 0.00000 -0.02366 -0.03142 1.88662 A41 2.24957 -0.00190 0.00000 0.01272 0.01543 2.26501 A42 2.11525 0.00103 0.00000 0.00939 0.01243 2.12769 A43 1.91505 0.00046 0.00000 -0.01992 -0.02305 1.89200 A44 2.11684 0.00023 0.00000 -0.00632 -0.00940 2.10744 A45 1.98661 0.00050 0.00000 0.01014 0.00766 1.99427 A46 2.16842 -0.00077 0.00000 -0.02301 -0.02559 2.14282 A47 2.01156 0.00001 0.00000 -0.00249 -0.00297 2.00858 A48 2.10860 0.00072 0.00000 0.01022 0.00992 2.11852 A49 2.16260 -0.00075 0.00000 -0.00913 -0.00949 2.15311 D1 -2.96969 0.00023 0.00000 0.09263 0.08958 -2.88011 D2 1.13731 0.00143 0.00000 0.07801 0.07528 1.21259 D3 -0.83630 -0.00060 0.00000 0.07286 0.07159 -0.76471 D4 -0.71001 -0.00148 0.00000 0.10041 0.10035 -0.60966 D5 -2.88620 -0.00027 0.00000 0.08579 0.08605 -2.80015 D6 1.42337 -0.00231 0.00000 0.08064 0.08236 1.50573 D7 1.33620 -0.00139 0.00000 0.08683 0.08803 1.42423 D8 -0.83998 -0.00018 0.00000 0.07221 0.07373 -0.76625 D9 -2.81360 -0.00222 0.00000 0.06706 0.07005 -2.74355 D10 -0.18625 -0.00162 0.00000 -0.13572 -0.13492 -0.32117 D11 1.92358 -0.00409 0.00000 -0.21743 -0.21780 1.70578 D12 -2.22780 -0.00571 0.00000 -0.21565 -0.21634 -2.44414 D13 -2.31656 0.00235 0.00000 -0.07259 -0.07086 -2.38742 D14 -0.20674 -0.00012 0.00000 -0.15430 -0.15373 -0.36047 D15 1.92507 -0.00174 0.00000 -0.15251 -0.15228 1.77280 D16 1.77057 0.00439 0.00000 -0.09217 -0.09001 1.68056 D17 -2.40279 0.00193 0.00000 -0.17388 -0.17288 -2.57567 D18 -0.27098 0.00031 0.00000 -0.17210 -0.17143 -0.44241 D19 2.18035 -0.00227 0.00000 0.08062 0.07638 2.25673 D20 -0.93301 -0.00202 0.00000 0.04615 0.04306 -0.88994 D21 0.11434 0.00028 0.00000 0.09232 0.09170 0.20604 D22 -2.99902 0.00052 0.00000 0.05784 0.05839 -2.94063 D23 -2.14813 -0.00020 0.00000 0.03404 0.03409 -2.11403 D24 1.02170 0.00004 0.00000 -0.00043 0.00077 1.02248 D25 -0.76687 -0.00501 0.00000 0.08203 0.08385 -0.68303 D26 -2.83849 -0.00586 0.00000 0.10735 0.10856 -2.72993 D27 1.38881 -0.00502 0.00000 0.10566 0.10669 1.49550 D28 -2.89383 0.00092 0.00000 0.14066 0.14133 -2.75251 D29 1.31774 0.00007 0.00000 0.16597 0.16604 1.48377 D30 -0.73815 0.00091 0.00000 0.16429 0.16417 -0.57398 D31 1.09894 0.00161 0.00000 0.07772 0.07759 1.17653 D32 -0.97268 0.00076 0.00000 0.10303 0.10231 -0.87037 D33 -3.02856 0.00160 0.00000 0.10135 0.10043 -2.92813 D34 0.98739 0.00367 0.00000 0.04931 0.04797 1.03536 D35 -2.12373 0.00466 0.00000 0.09858 0.09763 -2.02610 D36 3.05684 -0.00202 0.00000 -0.04599 -0.04686 3.00998 D37 -0.05429 -0.00103 0.00000 0.00328 0.00280 -0.05148 D38 -0.94193 -0.00240 0.00000 0.02596 0.02632 -0.91561 D39 2.23013 -0.00142 0.00000 0.07522 0.07598 2.30611 D40 -3.03484 -0.00032 0.00000 0.08591 0.08663 -2.94822 D41 1.13218 -0.00378 0.00000 0.06344 0.06281 1.19500 D42 -1.14681 0.00339 0.00000 0.09756 0.09429 -1.05253 D43 -1.00212 0.00378 0.00000 0.13354 0.13572 -0.86639 D44 -3.11828 0.00031 0.00000 0.11107 0.11191 -3.00637 D45 0.88591 0.00748 0.00000 0.14519 0.14338 1.02929 D46 1.21040 -0.00321 0.00000 0.09896 0.10110 1.31151 D47 -0.90576 -0.00668 0.00000 0.07649 0.07729 -0.82847 D48 3.09843 0.00049 0.00000 0.11061 0.10876 -3.07599 D49 -2.69377 -0.00997 0.00000 0.06660 0.06509 -2.62868 D50 -0.65929 -0.00994 0.00000 0.06110 0.06003 -0.59926 D51 1.44409 -0.01082 0.00000 0.02854 0.02609 1.47018 D52 -0.74829 0.00113 0.00000 0.14843 0.14785 -0.60044 D53 1.28619 0.00115 0.00000 0.14293 0.14279 1.42898 D54 -2.89362 0.00028 0.00000 0.11037 0.10885 -2.78477 D55 1.46536 0.00113 0.00000 0.17258 0.17326 1.63862 D56 -2.78334 0.00115 0.00000 0.16708 0.16819 -2.61515 D57 -0.67997 0.00027 0.00000 0.13452 0.13426 -0.54571 D58 1.73783 0.00903 0.00000 -0.12312 -0.12201 1.61582 D59 -1.24914 0.00937 0.00000 0.00890 0.01054 -1.23860 D60 -0.17956 -0.00081 0.00000 -0.13985 -0.14082 -0.32038 D61 3.11665 -0.00047 0.00000 -0.00784 -0.00826 3.10839 D62 -2.37524 -0.00047 0.00000 -0.17070 -0.17179 -2.54703 D63 0.92097 -0.00014 0.00000 -0.03868 -0.03924 0.88174 D64 0.35392 -0.00052 0.00000 0.20335 0.20114 0.55506 D65 -2.76044 0.00116 0.00000 0.26985 0.26877 -2.49167 D66 -1.51227 -0.01148 0.00000 0.16560 0.16813 -1.34414 D67 1.65656 -0.00980 0.00000 0.23210 0.23575 1.89231 D68 2.49185 -0.00098 0.00000 0.24386 0.24268 2.73453 D69 -0.62250 0.00070 0.00000 0.31036 0.31030 -0.31220 D70 -0.29285 -0.00035 0.00000 -0.13165 -0.13131 -0.42416 D71 1.76371 -0.00043 0.00000 -0.17534 -0.17513 1.58858 D72 -2.43510 -0.00048 0.00000 -0.16720 -0.16644 -2.60153 D73 -2.40134 -0.00059 0.00000 -0.17024 -0.17031 -2.57165 D74 -0.34478 -0.00068 0.00000 -0.21392 -0.21412 -0.55891 D75 1.73960 -0.00072 0.00000 -0.20578 -0.20543 1.53417 D76 1.82101 -0.00020 0.00000 -0.15053 -0.15090 1.67010 D77 -2.40562 -0.00028 0.00000 -0.19421 -0.19472 -2.60034 D78 -0.32124 -0.00033 0.00000 -0.18607 -0.18603 -0.50727 D79 0.11162 -0.00050 0.00000 0.03616 0.03539 0.14701 D80 -3.05474 -0.00079 0.00000 0.06616 0.06466 -2.99008 D81 -0.30165 0.00033 0.00000 -0.15464 -0.15144 -0.45310 D82 2.81515 -0.00126 0.00000 -0.21503 -0.21252 2.60264 D83 -0.05892 0.00161 0.00000 -0.04039 -0.04050 -0.09943 D84 3.05114 0.00062 0.00000 -0.09099 -0.09088 2.96026 D85 -3.04063 0.00185 0.00000 0.09429 0.09334 -2.94729 D86 0.06943 0.00086 0.00000 0.04370 0.04296 0.11239 Item Value Threshold Converged? Maximum Force 0.040237 0.000450 NO RMS Force 0.004816 0.000300 NO Maximum Displacement 0.936376 0.001800 NO RMS Displacement 0.136734 0.001200 NO Predicted change in Energy= 3.939134D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.029878 0.807038 2.438246 2 6 0 1.510577 0.016778 3.271591 3 6 0 1.343755 2.597576 3.441867 4 6 0 0.132762 2.319039 2.323717 5 1 0 -0.138310 0.178091 1.554469 6 1 0 0.478914 2.699380 1.364291 7 1 0 1.373177 3.685234 3.559750 8 1 0 1.442567 -1.051608 3.073141 9 6 0 1.040880 1.927386 4.797321 10 1 0 1.499963 2.500012 5.608761 11 1 0 -0.027712 1.940605 4.995439 12 6 0 1.500429 0.453523 4.744404 13 1 0 2.537232 0.382277 5.095831 14 1 0 0.888843 -0.200458 5.370777 15 6 0 -1.178584 0.619217 3.386497 16 6 0 -1.263338 2.777974 2.661875 17 8 0 -1.810874 1.868770 3.570275 18 8 0 -1.904487 3.683746 2.207180 19 8 0 -1.580300 -0.365235 3.941772 20 6 0 2.536653 2.095623 2.697473 21 1 0 3.139160 2.768955 2.095891 22 6 0 2.577444 0.757808 2.555643 23 1 0 3.283473 0.246678 1.905774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.921452 0.000000 3 C 2.469848 2.591784 0.000000 4 C 1.525029 2.845565 1.671630 0.000000 5 H 1.090134 2.386076 3.407741 2.291043 0.000000 6 H 2.234548 3.449417 2.252695 1.088567 2.602697 7 H 3.392690 3.682321 1.094423 2.221013 4.313444 8 H 2.454741 1.088787 3.669097 3.693032 2.513503 9 C 2.822577 2.489757 1.542124 2.663980 3.868671 10 H 3.906244 3.410122 2.174708 3.562795 4.951014 11 H 2.797180 3.006509 2.173964 2.703158 3.867682 12 C 2.790193 1.536238 2.513586 3.348192 3.596806 13 H 3.719306 2.124962 3.011235 4.149355 4.443137 14 H 3.234013 2.200075 3.428795 4.025432 3.970208 15 C 1.501327 2.758210 3.206114 2.395522 2.152461 16 C 2.335812 3.961131 2.727245 1.508001 3.041615 17 O 2.362353 3.814594 3.240267 2.352525 3.117586 18 O 3.441366 5.122723 3.640782 2.454871 3.979325 19 O 2.457362 3.185687 4.192643 3.571836 2.841436 20 C 2.883528 2.388313 1.493012 2.443010 3.484080 21 H 3.742877 3.407202 2.250444 3.048402 4.212781 22 C 2.610428 1.483210 2.385818 2.909932 2.951905 23 H 3.402327 2.249771 3.413036 3.794251 3.440454 6 7 8 9 10 6 H 0.000000 7 H 2.567422 0.000000 8 H 4.233050 4.762277 0.000000 9 C 3.563352 2.175324 3.465337 0.000000 10 H 4.370105 2.370500 4.364250 1.094117 0.000000 11 H 3.744014 2.658462 3.848414 1.086883 1.738646 12 C 4.184798 3.444351 2.249864 1.544752 2.221539 13 H 4.850777 3.824147 2.710276 2.171529 2.413261 14 H 4.962765 4.314279 2.512011 2.209001 2.778965 15 C 3.341212 3.992738 3.124144 2.937303 3.956066 16 C 2.173785 2.929251 4.707096 3.254697 4.049350 17 O 3.286245 3.665764 4.400072 3.105089 3.938976 18 O 2.712939 3.545776 5.863125 4.297537 4.956033 19 O 4.502848 5.027451 3.219216 3.585898 4.525098 20 C 2.525112 2.150363 3.353090 2.583602 3.116706 21 H 2.759890 2.470050 4.293035 3.522604 3.885815 22 C 3.097233 3.320891 2.197666 2.958727 3.676653 23 H 3.764905 4.267147 2.537170 4.026792 4.687275 11 12 13 14 15 11 H 0.000000 12 C 2.147009 0.000000 13 H 3.002899 1.097059 0.000000 14 H 2.359047 1.092736 1.769848 0.000000 15 C 2.378921 3.008068 4.096981 2.980517 0.000000 16 C 2.770104 4.168742 5.109583 4.565204 2.278704 17 O 2.283838 3.787642 4.841798 3.848634 1.412427 18 O 3.786187 5.335289 6.242826 5.735685 3.362896 19 O 2.972817 3.287168 4.341048 2.857599 1.199521 20 C 3.446831 2.821379 2.947486 3.890221 4.056786 21 H 4.372942 3.880887 3.880488 4.960465 4.992990 22 C 3.760113 2.458297 2.568112 3.419741 3.849321 23 H 4.835222 3.358549 3.278983 4.235615 4.716066 16 17 18 19 20 16 C 0.000000 17 O 1.397010 0.000000 18 O 1.199268 2.271768 0.000000 19 O 3.408572 2.276390 4.416804 0.000000 20 C 3.860932 4.440072 4.741967 4.955139 0.000000 21 H 4.438739 5.242803 5.127144 5.958501 1.085491 22 C 4.340963 4.639079 5.363791 4.524314 1.345931 23 H 5.258578 5.599475 6.230507 5.308109 2.145490 21 22 23 21 H 0.000000 22 C 2.138132 0.000000 23 H 2.533546 1.087226 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 6 0 0.125286 0.324433 -1.046426 2 6 0 -1.687736 0.790525 -0.613199 3 6 0 -0.713185 -1.237273 0.673513 4 6 0 0.482169 -1.045446 -0.479169 5 1 0 0.142951 0.518040 -2.119085 6 1 0 0.414337 -1.888173 -1.164872 7 1 0 -0.402075 -2.107764 1.259362 8 1 0 -1.945399 1.624745 -1.263694 9 6 0 -0.834798 -0.001363 1.587779 10 1 0 -1.188844 -0.302096 2.578387 11 1 0 0.141695 0.448210 1.747966 12 6 0 -1.738136 1.046577 0.900712 13 1 0 -2.779338 0.887235 1.207383 14 1 0 -1.465561 2.072230 1.161118 15 6 0 1.008050 1.285028 -0.303480 16 6 0 1.891128 -0.794154 -0.004031 17 8 0 1.981788 0.540575 0.398357 18 8 0 2.848728 -1.515766 -0.026853 19 8 0 0.986304 2.483065 -0.247939 20 6 0 -1.890314 -1.551172 -0.189574 21 1 0 -2.151491 -2.579401 -0.419403 22 6 0 -2.345408 -0.506340 -0.905636 23 1 0 -3.083174 -0.600910 -1.698618 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3237945 0.8500152 0.6603713 Standard basis: 6-31G(d,p) (6D, 7F) There are 245 symmetry adapted cartesian basis functions of A symmetry. There are 245 symmetry adapted basis functions of A symmetry. 245 basis functions, 434 primitive gaussians, 245 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 826.3482846567 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 245 RedAO= T EigKep= 9.98D-04 NBF= 245 NBsUse= 245 1.00D-06 EigRej= -1.00D+00 NBFU= 245 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\final project\Dielsalder_react_prod_exo_Qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998140 0.054340 0.016991 -0.021777 Ang= 6.99 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.718971793 A.U. after 15 cycles NFock= 15 Conv=0.48D-08 -V/T= 2.0094 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 6 0.030477233 -0.032904666 0.024958475 2 6 -0.032254904 0.026001878 -0.022594829 3 6 -0.019635432 0.032863729 -0.018076823 4 6 0.020142998 -0.021152166 0.015863722 5 1 -0.000736027 0.004994625 -0.002350919 6 1 -0.004016541 0.000984817 0.000218664 7 1 0.001690797 0.000150491 0.001338923 8 1 -0.000250881 0.000758889 0.001721088 9 6 0.004276005 -0.007257286 -0.002940297 10 1 0.003730562 -0.003150813 -0.000790844 11 1 -0.001438117 0.005369200 0.001611789 12 6 0.002460070 -0.000841696 0.001542928 13 1 -0.001601574 -0.002497146 0.001779702 14 1 -0.002039737 0.001316787 -0.000940006 15 6 -0.006936145 0.001171642 -0.002828978 16 6 -0.000363256 0.002451153 -0.000596111 17 8 -0.004472776 -0.004548481 -0.004657213 18 8 0.004006397 0.001901090 0.006071213 19 8 0.001641207 0.002483309 -0.001181133 20 6 -0.001579886 -0.009419485 -0.000491102 21 1 0.003422005 0.001280381 0.004865494 22 6 0.003155335 -0.000141086 -0.002965893 23 1 0.000322665 0.000184835 0.000442149 ------------------------------------------------------------------- Cartesian Forces: Max 0.032904666 RMS 0.010981733 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037068975 RMS 0.004161256 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 --- -0.00043 0.00277 0.00408 0.00876 0.01185 Eigenvalues --- 0.01351 0.01467 0.02063 0.02217 0.02468 Eigenvalues --- 0.02753 0.03171 0.03390 0.03541 0.03976 Eigenvalues --- 0.04076 0.04116 0.04214 0.04289 0.04553 Eigenvalues --- 0.04725 0.04843 0.05286 0.06736 0.06863 Eigenvalues --- 0.07049 0.07883 0.08085 0.08547 0.08996 Eigenvalues --- 0.10055 0.10209 0.10887 0.10919 0.11919 Eigenvalues --- 0.14261 0.16152 0.16976 0.18897 0.21749 Eigenvalues --- 0.22215 0.22925 0.23309 0.24819 0.25262 Eigenvalues --- 0.27106 0.28421 0.28614 0.28681 0.28900 Eigenvalues --- 0.29148 0.29326 0.29459 0.29520 0.29540 Eigenvalues --- 0.30212 0.30943 0.33704 0.34564 0.34675 Eigenvalues --- 0.51374 0.81181 0.826621000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R1 R8 D67 D66 D49 1 0.50257 0.22354 0.21708 0.19591 0.17543 D50 D51 D58 D69 D82 1 0.16698 0.16580 -0.16345 0.13955 -0.13690 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.56914 0.50257 -0.04188 -0.00043 2 R2 0.00315 -0.02887 -0.01322 0.00277 3 R3 0.00838 -0.00616 -0.00839 0.00408 4 R4 -0.00018 -0.01859 -0.01286 0.00876 5 R5 0.00797 -0.00032 0.01251 0.01185 6 R6 0.00166 -0.00897 0.00580 0.01351 7 R7 0.00931 -0.03468 0.00728 0.01467 8 R8 0.32290 0.22354 -0.00093 0.02063 9 R9 0.00644 -0.00439 -0.00167 0.02217 10 R10 -0.00961 -0.01245 -0.00517 0.02468 11 R11 0.00571 -0.02529 0.00132 0.02753 12 R12 0.00881 -0.00127 -0.00308 0.03171 13 R13 0.00194 -0.01366 -0.00321 0.03390 14 R14 0.00680 0.00195 0.00576 0.03541 15 R15 0.00918 0.00039 0.00085 0.03976 16 R16 -0.01043 -0.00239 0.00281 0.04076 17 R17 0.00601 0.00379 0.00043 0.04116 18 R18 0.00759 -0.00058 0.00379 0.04214 19 R19 -0.00169 0.01372 0.00310 0.04289 20 R20 0.00553 0.00248 -0.00379 0.04553 21 R21 0.00431 -0.00482 -0.00189 0.04725 22 R22 0.00560 0.00317 -0.00339 0.04843 23 R23 0.00207 0.00001 0.00524 0.05286 24 R24 0.00737 0.01317 -0.00569 0.06736 25 R25 0.00160 0.00113 -0.00206 0.06863 26 A1 0.09470 0.00812 0.00101 0.07049 27 A2 0.00320 -0.04987 -0.00197 0.07883 28 A3 -0.07602 -0.07247 -0.00061 0.08085 29 A4 -0.02732 0.05414 0.00254 0.08547 30 A5 0.00783 0.00583 0.00460 0.08996 31 A6 -0.01018 0.03577 -0.00301 0.10055 32 A7 0.10615 -0.00152 0.00164 0.10209 33 A8 -0.00040 -0.02734 -0.00765 0.10887 34 A9 -0.08457 -0.07212 0.00100 0.10919 35 A10 -0.01807 0.03414 -0.00055 0.11919 36 A11 -0.00459 0.02166 -0.00079 0.14261 37 A12 -0.00235 0.01962 -0.00031 0.16152 38 A13 -0.20055 -0.06829 0.00065 0.16976 39 A14 0.14339 0.01049 -0.00089 0.18897 40 A15 0.06136 0.01627 -0.00077 0.21749 41 A16 -0.00198 -0.00708 -0.00152 0.22215 42 A17 -0.00232 -0.00256 -0.00187 0.22925 43 A18 -0.01317 0.04104 -0.00113 0.23309 44 A19 -0.18626 -0.07261 -0.00069 0.24819 45 A20 -0.02385 0.00934 -0.00198 0.25262 46 A21 0.01547 -0.01758 -0.00094 0.27106 47 A22 0.15178 0.02662 -0.00095 0.28421 48 A23 0.01759 0.00569 -0.00229 0.28614 49 A24 -0.00776 0.03478 0.00087 0.28681 50 A25 -0.00296 0.00595 -0.00007 0.28900 51 A26 -0.00226 -0.00118 -0.00085 0.29148 52 A27 0.00334 -0.00726 0.00001 0.29326 53 A28 0.00473 -0.00926 -0.00122 0.29459 54 A29 -0.00829 0.00839 0.00012 0.29520 55 A30 0.00557 0.00324 -0.00113 0.29540 56 A31 0.01404 0.00113 0.00051 0.30212 57 A32 0.00505 -0.01108 -0.00001 0.30943 58 A33 -0.01114 0.01425 -0.00116 0.33704 59 A34 0.00348 -0.01446 0.00013 0.34564 60 A35 -0.01087 0.00590 0.00002 0.34675 61 A36 0.00051 0.00240 -0.00057 0.51374 62 A37 0.00527 -0.00895 0.00006 0.81181 63 A38 0.00734 0.01261 -0.00445 0.82662 64 A39 -0.01262 -0.00362 0.000001000.00000 65 A40 0.01288 -0.01430 0.000001000.00000 66 A41 0.00627 0.00552 0.000001000.00000 67 A42 -0.01829 0.00703 0.000001000.00000 68 A43 0.00946 -0.02632 0.000001000.00000 69 A44 0.00218 -0.00767 0.000001000.00000 70 A45 -0.00129 0.00314 0.000001000.00000 71 A46 0.01116 -0.01259 0.000001000.00000 72 A47 -0.00508 0.01031 0.000001000.00000 73 A48 -0.00292 -0.00252 0.000001000.00000 74 A49 0.00903 -0.00964 0.000001000.00000 75 D1 -0.02130 0.01082 0.000001000.00000 76 D2 -0.06121 -0.01339 0.000001000.00000 77 D3 -0.02427 0.00290 0.000001000.00000 78 D4 0.00234 0.04830 0.000001000.00000 79 D5 -0.03757 0.02409 0.000001000.00000 80 D6 -0.00063 0.04038 0.000001000.00000 81 D7 -0.03577 0.03935 0.000001000.00000 82 D8 -0.07568 0.01513 0.000001000.00000 83 D9 -0.03875 0.03143 0.000001000.00000 84 D10 0.06368 0.00775 0.000001000.00000 85 D11 0.11482 -0.00306 0.000001000.00000 86 D12 0.10333 0.03265 0.000001000.00000 87 D13 -0.00523 0.02890 0.000001000.00000 88 D14 0.04591 0.01809 0.000001000.00000 89 D15 0.03442 0.05380 0.000001000.00000 90 D16 0.02310 -0.06980 0.000001000.00000 91 D17 0.07424 -0.08061 0.000001000.00000 92 D18 0.06275 -0.04490 0.000001000.00000 93 D19 0.04855 -0.04294 0.000001000.00000 94 D20 0.04658 -0.03381 0.000001000.00000 95 D21 -0.02860 -0.02224 0.000001000.00000 96 D22 -0.03056 -0.01311 0.000001000.00000 97 D23 0.00798 -0.12255 0.000001000.00000 98 D24 0.00601 -0.11342 0.000001000.00000 99 D25 0.06889 0.09638 0.000001000.00000 100 D26 0.05527 0.11831 0.000001000.00000 101 D27 0.05765 0.11444 0.000001000.00000 102 D28 -0.05589 0.09734 0.000001000.00000 103 D29 -0.06951 0.11927 0.000001000.00000 104 D30 -0.06713 0.11540 0.000001000.00000 105 D31 -0.02860 0.01022 0.000001000.00000 106 D32 -0.04222 0.03214 0.000001000.00000 107 D33 -0.03984 0.02828 0.000001000.00000 108 D34 -0.04985 0.00100 0.000001000.00000 109 D35 -0.06416 0.02631 0.000001000.00000 110 D36 0.02220 -0.03659 0.000001000.00000 111 D37 0.00789 -0.01127 0.000001000.00000 112 D38 -0.01177 0.05646 0.000001000.00000 113 D39 -0.02608 0.08178 0.000001000.00000 114 D40 -0.02752 0.02060 0.000001000.00000 115 D41 0.02673 0.03474 0.000001000.00000 116 D42 -0.11915 -0.04383 0.000001000.00000 117 D43 -0.07623 -0.02402 0.000001000.00000 118 D44 -0.02198 -0.00989 0.000001000.00000 119 D45 -0.16786 -0.08846 0.000001000.00000 120 D46 0.02004 0.04054 0.000001000.00000 121 D47 0.07429 0.05467 0.000001000.00000 122 D48 -0.07158 -0.02390 0.000001000.00000 123 D49 0.10557 0.17543 0.000001000.00000 124 D50 0.10825 0.16698 0.000001000.00000 125 D51 0.11575 0.16580 0.000001000.00000 126 D52 -0.05684 0.09294 0.000001000.00000 127 D53 -0.05416 0.08448 0.000001000.00000 128 D54 -0.04667 0.08330 0.000001000.00000 129 D55 -0.07329 0.11809 0.000001000.00000 130 D56 -0.07062 0.10964 0.000001000.00000 131 D57 -0.06312 0.10846 0.000001000.00000 132 D58 -0.14732 -0.16345 0.000001000.00000 133 D59 -0.19279 -0.09949 0.000001000.00000 134 D60 0.05023 -0.09325 0.000001000.00000 135 D61 0.00476 -0.02929 0.000001000.00000 136 D62 0.06686 -0.11702 0.000001000.00000 137 D63 0.02139 -0.05306 0.000001000.00000 138 D64 -0.08037 0.10025 0.000001000.00000 139 D65 -0.08989 0.12142 0.000001000.00000 140 D66 0.12588 0.19591 0.000001000.00000 141 D67 0.11636 0.21708 0.000001000.00000 142 D68 -0.10318 0.11838 0.000001000.00000 143 D69 -0.11270 0.13955 0.000001000.00000 144 D70 0.05894 -0.08101 0.000001000.00000 145 D71 0.07433 -0.10104 0.000001000.00000 146 D72 0.07033 -0.10408 0.000001000.00000 147 D73 0.06605 -0.08913 0.000001000.00000 148 D74 0.08144 -0.10916 0.000001000.00000 149 D75 0.07744 -0.11221 0.000001000.00000 150 D76 0.06141 -0.08471 0.000001000.00000 151 D77 0.07680 -0.10475 0.000001000.00000 152 D78 0.07280 -0.10779 0.000001000.00000 153 D79 -0.02243 0.08687 0.000001000.00000 154 D80 -0.02075 0.07873 0.000001000.00000 155 D81 0.06607 -0.11777 0.000001000.00000 156 D82 0.07611 -0.13690 0.000001000.00000 157 D83 0.01781 -0.02681 0.000001000.00000 158 D84 0.03181 -0.05230 0.000001000.00000 159 D85 -0.02698 0.03762 0.000001000.00000 160 D86 -0.01298 0.01214 0.000001000.00000 RFO step: Lambda0=4.166225106D-02 Lambda=-2.45403457D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08471597 RMS(Int)= 0.01309163 Iteration 2 RMS(Cart)= 0.01183504 RMS(Int)= 0.00156050 Iteration 3 RMS(Cart)= 0.00016651 RMS(Int)= 0.00155180 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00155180 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.63102 -0.03707 0.00000 0.07615 0.07514 3.70616 R2 2.88189 0.00379 0.00000 0.02824 0.02829 2.91018 R3 2.06006 -0.00090 0.00000 -0.00626 -0.00626 2.05379 R4 2.83710 0.00182 0.00000 0.00484 0.00499 2.84209 R5 2.05751 -0.00104 0.00000 -0.00101 -0.00101 2.05650 R6 2.90307 0.00158 0.00000 0.00530 0.00572 2.90878 R7 2.80286 0.00215 0.00000 -0.01653 -0.01617 2.78669 R8 3.15892 -0.01873 0.00000 0.02037 0.02062 3.17954 R9 2.06816 0.00034 0.00000 -0.00026 -0.00026 2.06790 R10 2.91419 -0.00021 0.00000 0.00677 0.00662 2.92081 R11 2.82138 0.00180 0.00000 -0.00217 -0.00182 2.81956 R12 2.05709 -0.00113 0.00000 -0.00290 -0.00290 2.05420 R13 2.84971 0.00114 0.00000 0.00104 0.00142 2.85113 R14 2.06758 -0.00067 0.00000 0.00109 0.00109 2.06867 R15 2.05391 0.00177 0.00000 0.00734 0.00734 2.06125 R16 2.91916 -0.00134 0.00000 -0.00900 -0.00845 2.91071 R17 2.07314 -0.00078 0.00000 0.00009 0.00009 2.07323 R18 2.06497 -0.00018 0.00000 0.00172 0.00172 2.06669 R19 2.66910 -0.00151 0.00000 0.00071 -0.00041 2.66870 R20 2.26677 -0.00314 0.00000 -0.00092 -0.00092 2.26584 R21 2.63997 0.00001 0.00000 -0.00803 -0.00883 2.63114 R22 2.26629 -0.00301 0.00000 -0.00001 -0.00001 2.26628 R23 2.05128 0.00000 0.00000 0.00089 0.00089 2.05218 R24 2.54344 -0.00181 0.00000 -0.00367 -0.00290 2.54054 R25 2.05456 -0.00014 0.00000 -0.00008 -0.00008 2.05448 A1 1.93354 -0.00154 0.00000 -0.00597 -0.00626 1.92728 A2 1.76610 0.00191 0.00000 -0.04117 -0.04033 1.72577 A3 1.86296 0.00398 0.00000 -0.02532 -0.02417 1.83879 A4 2.11969 -0.00188 0.00000 0.03966 0.04019 2.15988 A5 1.82665 -0.00067 0.00000 -0.00265 -0.00533 1.82131 A6 1.94310 -0.00092 0.00000 0.02675 0.02549 1.96859 A7 1.84881 -0.00301 0.00000 -0.06012 -0.06008 1.78873 A8 1.86876 0.00046 0.00000 0.01896 0.01736 1.88613 A9 1.73335 0.00558 0.00000 -0.01600 -0.01486 1.71849 A10 2.04126 -0.00013 0.00000 0.04188 0.04361 2.08487 A11 2.03443 -0.00041 0.00000 0.02129 0.02016 2.05459 A12 1.90232 -0.00149 0.00000 -0.01814 -0.01963 1.88269 A13 1.83084 0.00777 0.00000 0.03499 0.03399 1.86482 A14 1.95329 -0.00552 0.00000 -0.06392 -0.06438 1.88892 A15 1.76124 -0.00064 0.00000 0.00819 0.00996 1.77120 A16 1.92038 0.00033 0.00000 -0.00606 -0.00380 1.91658 A17 1.94588 0.00076 0.00000 0.00215 0.00179 1.94767 A18 2.03649 -0.00186 0.00000 0.02515 0.02252 2.05901 A19 1.76423 0.00647 0.00000 -0.01006 -0.01121 1.75302 A20 2.03366 -0.00039 0.00000 0.01582 0.01759 2.05125 A21 1.75805 -0.00095 0.00000 -0.03130 -0.03365 1.72440 A22 1.87650 -0.00266 0.00000 0.00922 0.00915 1.88565 A23 2.06006 -0.00215 0.00000 -0.01797 -0.01793 2.04213 A24 1.96676 0.00039 0.00000 0.02853 0.02925 1.99601 A25 1.91985 0.00008 0.00000 0.03612 0.03901 1.95886 A26 1.92626 -0.00157 0.00000 -0.02955 -0.02819 1.89807 A27 1.90298 0.00130 0.00000 -0.01006 -0.01714 1.88584 A28 1.84521 0.00026 0.00000 -0.01895 -0.01974 1.82546 A29 1.98224 -0.00088 0.00000 0.01350 0.01524 1.99748 A30 1.88634 0.00071 0.00000 0.00668 0.00837 1.89471 A31 1.88184 -0.00108 0.00000 -0.02856 -0.03383 1.84802 A32 1.85710 0.00120 0.00000 -0.00883 -0.00879 1.84831 A33 1.96395 -0.00021 0.00000 0.03730 0.03962 2.00357 A34 1.90937 0.00025 0.00000 -0.01623 -0.01616 1.89321 A35 1.96587 0.00040 0.00000 0.01453 0.01700 1.98287 A36 1.88226 -0.00048 0.00000 -0.00053 -0.00120 1.88106 A37 1.89022 0.00182 0.00000 0.00647 0.00178 1.89201 A38 2.28008 -0.00131 0.00000 -0.00261 -0.00027 2.27981 A39 2.11287 -0.00051 0.00000 -0.00383 -0.00150 2.11136 A40 1.88662 0.00243 0.00000 -0.00501 -0.01083 1.87579 A41 2.26501 -0.00107 0.00000 0.00004 0.00153 2.26654 A42 2.12769 -0.00146 0.00000 -0.00114 0.00071 2.12840 A43 1.89200 -0.00072 0.00000 -0.03740 -0.04481 1.84719 A44 2.10744 -0.00031 0.00000 -0.01983 -0.02211 2.08533 A45 1.99427 0.00056 0.00000 0.01153 0.00931 2.00358 A46 2.14282 -0.00014 0.00000 -0.02352 -0.02529 2.11754 A47 2.00858 -0.00054 0.00000 -0.00472 -0.00560 2.00298 A48 2.11852 0.00045 0.00000 0.00596 0.00575 2.12427 A49 2.15311 0.00006 0.00000 -0.00512 -0.00524 2.14787 D1 -2.88011 -0.00076 0.00000 -0.00652 -0.00866 -2.88877 D2 1.21259 0.00088 0.00000 -0.03228 -0.03498 1.17761 D3 -0.76471 0.00011 0.00000 -0.01190 -0.01272 -0.77744 D4 -0.60966 -0.00266 0.00000 0.01097 0.01017 -0.59949 D5 -2.80015 -0.00102 0.00000 -0.01480 -0.01615 -2.81629 D6 1.50573 -0.00180 0.00000 0.00558 0.00611 1.51184 D7 1.42423 -0.00137 0.00000 0.01330 0.01327 1.43751 D8 -0.76625 0.00027 0.00000 -0.01246 -0.01305 -0.77929 D9 -2.74355 -0.00051 0.00000 0.00792 0.00921 -2.73434 D10 -0.32117 -0.00069 0.00000 0.00403 0.00484 -0.31633 D11 1.70578 0.00013 0.00000 0.01595 0.01672 1.72250 D12 -2.44414 -0.00027 0.00000 0.03766 0.03831 -2.40583 D13 -2.38742 -0.00054 0.00000 0.03676 0.03694 -2.35047 D14 -0.36047 0.00027 0.00000 0.04867 0.04882 -0.31164 D15 1.77280 -0.00013 0.00000 0.07039 0.07042 1.84321 D16 1.68056 0.00288 0.00000 -0.02966 -0.02877 1.65180 D17 -2.57567 0.00369 0.00000 -0.01775 -0.01689 -2.59256 D18 -0.44241 0.00330 0.00000 0.00397 0.00471 -0.43770 D19 2.25673 -0.00198 0.00000 -0.13277 -0.13355 2.12319 D20 -0.88994 -0.00134 0.00000 -0.12505 -0.12605 -1.01599 D21 0.20604 -0.00171 0.00000 -0.11328 -0.11352 0.09252 D22 -2.94063 -0.00107 0.00000 -0.10557 -0.10602 -3.04666 D23 -2.11403 0.00190 0.00000 -0.18178 -0.18198 -2.29601 D24 1.02248 0.00255 0.00000 -0.17406 -0.17448 0.84800 D25 -0.68303 -0.00447 0.00000 0.13098 0.13006 -0.55297 D26 -2.72993 -0.00484 0.00000 0.16857 0.16875 -2.56118 D27 1.49550 -0.00489 0.00000 0.15411 0.15358 1.64908 D28 -2.75251 -0.00086 0.00000 0.16784 0.16711 -2.58539 D29 1.48377 -0.00123 0.00000 0.20543 0.20581 1.68958 D30 -0.57398 -0.00128 0.00000 0.19098 0.19064 -0.38334 D31 1.17653 0.00147 0.00000 0.11363 0.11242 1.28895 D32 -0.87037 0.00109 0.00000 0.15123 0.15112 -0.71926 D33 -2.92813 0.00105 0.00000 0.13677 0.13594 -2.79219 D34 1.03536 0.00043 0.00000 0.02962 0.02974 1.06510 D35 -2.02610 0.00075 0.00000 0.08210 0.08179 -1.94431 D36 3.00998 0.00013 0.00000 -0.04308 -0.04296 2.96702 D37 -0.05148 0.00044 0.00000 0.00940 0.00909 -0.04239 D38 -0.91561 -0.00204 0.00000 0.02138 0.02293 -0.89269 D39 2.30611 -0.00173 0.00000 0.07386 0.07497 2.38108 D40 -2.94822 -0.00071 0.00000 0.01013 0.01225 -2.93597 D41 1.19500 -0.00234 0.00000 -0.00680 -0.00606 1.18893 D42 -1.05253 0.00138 0.00000 -0.04059 -0.04078 -1.09331 D43 -0.86639 0.00149 0.00000 -0.00971 -0.00659 -0.87298 D44 -3.00637 -0.00014 0.00000 -0.02664 -0.02490 -3.03127 D45 1.02929 0.00359 0.00000 -0.06042 -0.05962 0.96968 D46 1.31151 -0.00396 0.00000 -0.00743 -0.00620 1.30530 D47 -0.82847 -0.00559 0.00000 -0.02436 -0.02451 -0.85298 D48 -3.07599 -0.00187 0.00000 -0.05815 -0.05923 -3.13522 D49 -2.62868 -0.00710 0.00000 0.19225 0.19173 -2.43695 D50 -0.59926 -0.00767 0.00000 0.17319 0.17339 -0.42587 D51 1.47018 -0.00694 0.00000 0.15763 0.15743 1.62760 D52 -0.60044 -0.00063 0.00000 0.19305 0.19317 -0.40727 D53 1.42898 -0.00120 0.00000 0.17400 0.17483 1.60381 D54 -2.78477 -0.00047 0.00000 0.15844 0.15887 -2.62590 D55 1.63862 -0.00086 0.00000 0.21212 0.21195 1.85057 D56 -2.61515 -0.00142 0.00000 0.19306 0.19361 -2.42154 D57 -0.54571 -0.00069 0.00000 0.17750 0.17765 -0.36806 D58 1.61582 0.00935 0.00000 -0.11087 -0.11074 1.50508 D59 -1.23860 0.00897 0.00000 0.00793 0.00718 -1.23142 D60 -0.32038 0.00060 0.00000 -0.15531 -0.15517 -0.47554 D61 3.10839 0.00022 0.00000 -0.03652 -0.03725 3.07114 D62 -2.54703 0.00107 0.00000 -0.17090 -0.17181 -2.71884 D63 0.88174 0.00068 0.00000 -0.05211 -0.05389 0.82784 D64 0.55506 -0.00278 0.00000 0.11904 0.11879 0.67385 D65 -2.49167 -0.00150 0.00000 0.19378 0.19374 -2.29792 D66 -1.34414 -0.00910 0.00000 0.15755 0.15848 -1.18566 D67 1.89231 -0.00782 0.00000 0.23229 0.23343 2.12575 D68 2.73453 -0.00366 0.00000 0.13289 0.13317 2.86770 D69 -0.31220 -0.00238 0.00000 0.20763 0.20812 -0.10408 D70 -0.42416 -0.00011 0.00000 -0.18401 -0.18268 -0.60684 D71 1.58858 0.00085 0.00000 -0.21840 -0.21815 1.37043 D72 -2.60153 0.00068 0.00000 -0.22077 -0.21991 -2.82145 D73 -2.57165 -0.00056 0.00000 -0.23264 -0.23128 -2.80293 D74 -0.55891 0.00040 0.00000 -0.26702 -0.26675 -0.82566 D75 1.53417 0.00022 0.00000 -0.26939 -0.26851 1.26565 D76 1.67010 -0.00084 0.00000 -0.22148 -0.22131 1.44880 D77 -2.60034 0.00013 0.00000 -0.25586 -0.25678 -2.85712 D78 -0.50727 -0.00005 0.00000 -0.25823 -0.25854 -0.76581 D79 0.14701 -0.00035 0.00000 0.18986 0.18756 0.33457 D80 -2.99008 -0.00092 0.00000 0.18303 0.18092 -2.80916 D81 -0.45310 0.00165 0.00000 -0.19918 -0.19760 -0.65070 D82 2.60264 0.00049 0.00000 -0.26672 -0.26522 2.33741 D83 -0.09943 0.00066 0.00000 -0.04117 -0.04117 -0.14060 D84 2.96026 0.00036 0.00000 -0.09424 -0.09344 2.86682 D85 -2.94729 0.00029 0.00000 0.07948 0.07839 -2.86890 D86 0.11239 -0.00001 0.00000 0.02641 0.02612 0.13851 Item Value Threshold Converged? Maximum Force 0.037069 0.000450 NO RMS Force 0.004161 0.000300 NO Maximum Displacement 0.544177 0.001800 NO RMS Displacement 0.090075 0.001200 NO Predicted change in Energy= 2.053387D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.035529 0.833809 2.426860 2 6 0 1.517891 0.004501 3.290284 3 6 0 1.379632 2.590486 3.453056 4 6 0 0.160101 2.357418 2.317550 5 1 0 -0.122878 0.173100 1.568367 6 1 0 0.506277 2.752504 1.365860 7 1 0 1.457672 3.669497 3.617685 8 1 0 1.376388 -1.050870 3.065656 9 6 0 0.959193 1.889466 4.764836 10 1 0 1.211997 2.481436 5.650285 11 1 0 -0.128547 1.811585 4.787737 12 6 0 1.552419 0.468023 4.757691 13 1 0 2.613848 0.532955 5.027488 14 1 0 1.069114 -0.211876 5.464951 15 6 0 -1.167514 0.672394 3.403834 16 6 0 -1.230121 2.797058 2.705269 17 8 0 -1.666274 1.954200 3.724078 18 8 0 -1.963783 3.583242 2.174335 19 8 0 -1.642852 -0.314311 3.891836 20 6 0 2.568650 2.058650 2.725326 21 1 0 3.125195 2.712865 2.060810 22 6 0 2.580100 0.724100 2.563306 23 1 0 3.231370 0.218176 1.854883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.961216 0.000000 3 C 2.478240 2.594789 0.000000 4 C 1.540001 2.885485 1.682543 0.000000 5 H 1.086819 2.384438 3.413699 2.326499 0.000000 6 H 2.258465 3.504039 2.268344 1.087035 2.662737 7 H 3.418895 3.680084 1.094285 2.257342 4.350015 8 H 2.439997 1.088250 3.661907 3.695327 2.446993 9 C 2.751366 2.457548 1.545628 2.616627 3.786054 10 H 3.829030 3.434878 2.206312 3.496998 4.875691 11 H 2.557037 2.866824 2.159321 2.546189 3.612341 12 C 2.843968 1.539263 2.497354 3.385654 3.614607 13 H 3.724645 2.120911 2.869767 4.085744 4.425458 14 H 3.397601 2.231008 3.463723 4.163378 4.092972 15 C 1.503969 2.769544 3.188958 2.404555 2.170138 16 C 2.314931 3.961337 2.722622 1.508750 3.066543 17 O 2.365877 3.758778 3.123436 2.340203 3.193975 18 O 3.367686 5.116129 3.714716 2.456428 3.922396 19 O 2.459232 3.233235 4.214947 3.587082 2.818936 20 C 2.893280 2.375458 1.492047 2.461027 3.483989 21 H 3.695269 3.380867 2.236138 2.997338 4.152454 22 C 2.621483 1.474655 2.390852 2.929935 2.932506 23 H 3.373247 2.245449 3.407483 3.771354 3.366764 6 7 8 9 10 6 H 0.000000 7 H 2.610890 0.000000 8 H 4.255826 4.753232 0.000000 9 C 3.535959 2.175534 3.421526 0.000000 10 H 4.350611 2.367131 4.380014 1.094696 0.000000 11 H 3.605215 2.708681 3.663883 1.090765 1.729089 12 C 4.221112 3.399710 2.280571 1.540282 2.228552 13 H 4.772397 3.627973 2.808664 2.155688 2.479847 14 H 5.089880 4.316066 2.560262 2.217630 2.703460 15 C 3.358835 3.989983 3.091187 2.802940 3.739151 16 C 2.193418 2.969492 4.661579 3.139847 3.838838 17 O 3.304309 3.565473 4.326864 2.824968 3.503241 18 O 2.728545 3.714438 5.781538 4.257154 4.835471 19 O 4.517152 5.055604 3.215727 3.519858 4.365605 20 C 2.565729 2.150676 3.347601 2.603570 3.251868 21 H 2.709844 2.473790 4.270098 3.561082 4.074091 22 C 3.138318 3.323692 2.202680 2.971894 3.806492 23 H 3.753411 4.262053 2.552922 4.052632 4.858528 11 12 13 14 15 11 H 0.000000 12 C 2.152141 0.000000 13 H 3.035310 1.097104 0.000000 14 H 2.446918 1.093647 1.769844 0.000000 15 C 2.071810 3.045116 4.117571 3.167434 0.000000 16 C 2.553682 4.168857 5.029410 4.685724 2.237434 17 O 1.875183 3.692839 4.694492 3.899343 1.412213 18 O 3.651948 5.361156 6.196728 5.867669 3.258642 19 O 2.759563 3.401692 4.486319 3.136869 1.199032 20 C 3.404329 2.773685 2.762199 3.861275 4.042401 21 H 4.339962 3.845270 3.716808 4.936573 4.939087 22 C 3.669808 2.436602 2.471816 3.402745 3.841064 23 H 4.735993 3.362677 3.247437 4.229998 4.685696 16 17 18 19 20 16 C 0.000000 17 O 1.392339 0.000000 18 O 1.199265 2.268037 0.000000 19 O 3.355429 2.274826 4.271267 0.000000 20 C 3.869924 4.352355 4.813618 4.972770 0.000000 21 H 4.403543 5.128372 5.164120 5.937231 1.085964 22 C 4.339942 4.570802 5.382644 4.547155 1.344398 23 H 5.222901 5.522190 6.198010 5.309498 2.141078 21 22 23 21 H 0.000000 22 C 2.122455 0.000000 23 H 2.505424 1.087186 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 6 0 0.141962 0.277614 -1.063157 2 6 0 -1.691907 0.809563 -0.615579 3 6 0 -0.748127 -1.216678 0.702205 4 6 0 0.464026 -1.101841 -0.459021 5 1 0 0.119094 0.478740 -2.130959 6 1 0 0.387049 -1.966967 -1.112685 7 1 0 -0.493864 -2.066426 1.343093 8 1 0 -1.871430 1.635214 -1.301408 9 6 0 -0.745723 0.086029 1.534020 10 1 0 -0.903646 -0.103249 2.600600 11 1 0 0.246562 0.535561 1.478685 12 6 0 -1.760058 1.057712 0.902020 13 1 0 -2.768817 0.756566 1.210816 14 1 0 -1.615502 2.099010 1.203455 15 6 0 1.028262 1.230796 -0.309607 16 6 0 1.860992 -0.817158 0.034711 17 8 0 1.869366 0.479940 0.540748 18 8 0 2.869995 -1.449783 -0.106476 19 8 0 1.094020 2.427567 -0.342666 20 6 0 -1.943166 -1.504892 -0.143382 21 1 0 -2.170112 -2.531345 -0.415793 22 6 0 -2.364178 -0.472837 -0.895059 23 1 0 -3.048878 -0.588746 -1.731555 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3574564 0.8473419 0.6692323 Standard basis: 6-31G(d,p) (6D, 7F) There are 245 symmetry adapted cartesian basis functions of A symmetry. There are 245 symmetry adapted basis functions of A symmetry. 245 basis functions, 434 primitive gaussians, 245 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 829.8978135814 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 245 RedAO= T EigKep= 1.03D-03 NBF= 245 NBsUse= 245 1.00D-06 EigRej= -1.00D+00 NBFU= 245 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\final project\Dielsalder_react_prod_exo_Qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999943 0.008450 -0.001597 0.006355 Ang= 1.23 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.691919535 A.U. after 14 cycles NFock= 14 Conv=0.53D-08 -V/T= 2.0092 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 6 0.026253109 -0.024013250 0.028070276 2 6 -0.028978170 0.021976492 -0.020404552 3 6 -0.020480431 0.029152457 -0.012376761 4 6 0.020653588 -0.024337144 0.017536143 5 1 -0.001952286 0.006098411 -0.004284083 6 1 -0.005217923 0.000155887 -0.001304290 7 1 -0.000168952 0.000303232 -0.001377489 8 1 0.002523171 -0.000094631 0.003983245 9 6 0.006753322 -0.007561374 0.004284102 10 1 0.007796887 -0.002246537 -0.001302419 11 1 0.013528810 0.005346082 0.009880379 12 6 -0.000523999 0.002832174 0.002279989 13 1 -0.001645782 -0.003938904 0.003103353 14 1 -0.003938933 0.000972778 -0.002829732 15 6 -0.004911618 -0.006164528 -0.006696303 16 6 0.000764563 0.004548058 -0.009597670 17 8 -0.020848671 -0.006128898 -0.010824984 18 8 0.005620347 0.006707243 0.007234544 19 8 0.002814080 0.001846917 -0.000113461 20 6 -0.006556235 -0.003942336 -0.006376765 21 1 0.005930862 0.002217137 0.006782841 22 6 0.001376567 -0.003486097 -0.006937886 23 1 0.001207696 -0.000243167 0.001271525 ------------------------------------------------------------------- Cartesian Forces: Max 0.029152457 RMS 0.011045779 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025058601 RMS 0.005242866 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 --- -0.00514 0.00220 0.00392 0.00898 0.01125 Eigenvalues --- 0.01350 0.01468 0.02064 0.02235 0.02495 Eigenvalues --- 0.02746 0.03149 0.03436 0.03519 0.03961 Eigenvalues --- 0.04066 0.04092 0.04224 0.04334 0.04552 Eigenvalues --- 0.04708 0.04805 0.05791 0.06765 0.06931 Eigenvalues --- 0.07076 0.07875 0.08030 0.08472 0.09158 Eigenvalues --- 0.09701 0.10162 0.10793 0.11012 0.11916 Eigenvalues --- 0.14182 0.16047 0.17022 0.18608 0.21284 Eigenvalues --- 0.21931 0.22591 0.22923 0.24514 0.25229 Eigenvalues --- 0.26828 0.28265 0.28440 0.28768 0.28899 Eigenvalues --- 0.29113 0.29295 0.29328 0.29481 0.29541 Eigenvalues --- 0.30046 0.30898 0.33542 0.34559 0.34674 Eigenvalues --- 0.51215 0.81122 0.826551000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R1 D67 D74 D75 D27 1 0.36714 0.18275 -0.18136 -0.17892 0.17188 D26 D58 D77 D78 D30 1 0.17013 -0.17008 -0.16193 -0.15949 0.15572 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.57039 0.36714 -0.02605 -0.00514 2 R2 0.00021 -0.01336 -0.02872 0.00220 3 R3 0.00713 -0.00427 -0.00976 0.00392 4 R4 -0.00226 -0.02073 -0.01215 0.00898 5 R5 0.00624 -0.00201 0.01333 0.01125 6 R6 0.00172 -0.00001 0.00513 0.01350 7 R7 0.00909 -0.02056 0.00631 0.01468 8 R8 0.32323 0.15339 -0.00009 0.02064 9 R9 0.00498 -0.00335 -0.00562 0.02235 10 R10 -0.00989 -0.00944 -0.00014 0.02495 11 R11 0.00304 -0.00824 0.00021 0.02746 12 R12 0.00709 0.00030 -0.00282 0.03149 13 R13 0.00261 -0.00005 0.00392 0.03436 14 R14 0.00511 0.00080 0.00419 0.03519 15 R15 0.00624 -0.02099 0.00008 0.03961 16 R16 -0.00562 -0.01825 -0.00070 0.04066 17 R17 0.00461 0.00318 -0.00014 0.04092 18 R18 0.00564 -0.00026 -0.00764 0.04224 19 R19 -0.00151 0.02073 -0.00583 0.04334 20 R20 0.00435 -0.00065 0.00018 0.04552 21 R21 0.00548 0.00282 -0.00461 0.04708 22 R22 0.00430 0.00149 -0.00264 0.04805 23 R23 0.00150 0.00095 0.01746 0.05791 24 R24 0.00437 0.01118 0.00289 0.06765 25 R25 0.00124 0.00084 0.00678 0.06931 26 A1 0.09351 -0.00039 -0.00966 0.07076 27 A2 0.00138 -0.07926 0.00219 0.07875 28 A3 -0.07499 0.00905 0.00257 0.08030 29 A4 -0.02284 0.04384 0.00159 0.08472 30 A5 0.00930 0.01494 -0.01217 0.09158 31 A6 -0.01354 0.00364 0.00175 0.09701 32 A7 0.10880 -0.02564 0.01070 0.10162 33 A8 -0.00688 0.03252 0.00112 0.10793 34 A9 -0.08495 -0.09523 0.01170 0.11012 35 A10 -0.01855 0.03743 0.01104 0.11916 36 A11 -0.00694 0.01886 -0.00126 0.14182 37 A12 0.00312 0.00393 0.00632 0.16047 38 A13 -0.20334 -0.02878 0.02253 0.17022 39 A14 0.14656 0.04991 -0.00225 0.18608 40 A15 0.05831 -0.03434 0.00083 0.21284 41 A16 -0.00650 -0.00206 -0.00264 0.21931 42 A17 -0.00236 -0.01411 0.00117 0.22591 43 A18 -0.00567 0.02481 -0.00059 0.22923 44 A19 -0.18594 -0.04336 -0.00430 0.24514 45 A20 -0.02138 0.00538 0.01545 0.25229 46 A21 0.01479 -0.02417 -0.00400 0.26828 47 A22 0.14779 -0.02313 0.00456 0.28265 48 A23 0.01493 0.08936 0.00544 0.28440 49 A24 -0.00924 -0.00399 -0.01295 0.28768 50 A25 -0.00734 0.02158 0.00102 0.28899 51 A26 0.00155 -0.00240 0.00171 0.29113 52 A27 0.00573 -0.01268 0.00587 0.29295 53 A28 0.00592 -0.01918 0.00461 0.29328 54 A29 -0.00834 0.02944 -0.00611 0.29481 55 A30 0.00313 -0.01943 0.00400 0.29541 56 A31 0.01688 -0.00304 0.00573 0.30046 57 A32 0.00519 -0.04051 0.00050 0.30898 58 A33 -0.01411 0.03457 0.00055 0.33542 59 A34 0.00543 -0.02434 0.00006 0.34559 60 A35 -0.01209 0.02100 0.00014 0.34674 61 A36 0.00071 0.00476 -0.00307 0.51215 62 A37 0.00423 -0.00952 -0.00002 0.81122 63 A38 0.00548 0.01061 -0.00330 0.82655 64 A39 -0.00971 -0.00102 0.000001000.00000 65 A40 0.01622 -0.00368 0.000001000.00000 66 A41 0.00275 -0.00691 0.000001000.00000 67 A42 -0.01636 -0.00259 0.000001000.00000 68 A43 0.01561 -0.02628 0.000001000.00000 69 A44 0.00708 -0.01009 0.000001000.00000 70 A45 -0.00263 0.00565 0.000001000.00000 71 A46 0.01330 -0.02127 0.000001000.00000 72 A47 -0.00336 -0.00083 0.000001000.00000 73 A48 -0.00272 0.00289 0.000001000.00000 74 A49 0.00799 -0.00769 0.000001000.00000 75 D1 -0.01406 -0.03449 0.000001000.00000 76 D2 -0.05128 -0.08072 0.000001000.00000 77 D3 -0.01767 -0.05528 0.000001000.00000 78 D4 0.00942 -0.03243 0.000001000.00000 79 D5 -0.02779 -0.07866 0.000001000.00000 80 D6 0.00582 -0.05323 0.000001000.00000 81 D7 -0.02819 -0.05625 0.000001000.00000 82 D8 -0.06540 -0.10249 0.000001000.00000 83 D9 -0.03179 -0.07705 0.000001000.00000 84 D10 0.05448 0.02978 0.000001000.00000 85 D11 0.09908 -0.02531 0.000001000.00000 86 D12 0.08699 -0.04500 0.000001000.00000 87 D13 -0.01759 0.10960 0.000001000.00000 88 D14 0.02700 0.05451 0.000001000.00000 89 D15 0.01491 0.03482 0.000001000.00000 90 D16 0.01343 0.04767 0.000001000.00000 91 D17 0.05802 -0.00741 0.000001000.00000 92 D18 0.04593 -0.02710 0.000001000.00000 93 D19 0.06841 0.00332 0.000001000.00000 94 D20 0.06599 -0.03187 0.000001000.00000 95 D21 -0.00869 -0.00653 0.000001000.00000 96 D22 -0.01111 -0.04173 0.000001000.00000 97 D23 0.02528 -0.08246 0.000001000.00000 98 D24 0.02286 -0.11766 0.000001000.00000 99 D25 0.06509 0.12310 0.000001000.00000 100 D26 0.04907 0.17013 0.000001000.00000 101 D27 0.05280 0.17188 0.000001000.00000 102 D28 -0.06080 0.10693 0.000001000.00000 103 D29 -0.07683 0.15396 0.000001000.00000 104 D30 -0.07310 0.15572 0.000001000.00000 105 D31 -0.03288 0.03056 0.000001000.00000 106 D32 -0.04890 0.07759 0.000001000.00000 107 D33 -0.04517 0.07935 0.000001000.00000 108 D34 -0.05346 0.03344 0.000001000.00000 109 D35 -0.06972 0.07992 0.000001000.00000 110 D36 0.02093 -0.04820 0.000001000.00000 111 D37 0.00468 -0.00172 0.000001000.00000 112 D38 -0.01214 0.03576 0.000001000.00000 113 D39 -0.02840 0.08224 0.000001000.00000 114 D40 -0.02444 -0.01707 0.000001000.00000 115 D41 0.03072 0.00922 0.000001000.00000 116 D42 -0.11007 -0.04075 0.000001000.00000 117 D43 -0.06483 -0.00896 0.000001000.00000 118 D44 -0.00967 0.01733 0.000001000.00000 119 D45 -0.15046 -0.03264 0.000001000.00000 120 D46 0.03006 0.02486 0.000001000.00000 121 D47 0.08522 0.05115 0.000001000.00000 122 D48 -0.05557 0.00118 0.000001000.00000 123 D49 0.09800 0.15216 0.000001000.00000 124 D50 0.10200 0.13954 0.000001000.00000 125 D51 0.10974 0.10810 0.000001000.00000 126 D52 -0.06572 0.14482 0.000001000.00000 127 D53 -0.06172 0.13221 0.000001000.00000 128 D54 -0.05398 0.10077 0.000001000.00000 129 D55 -0.08063 0.14474 0.000001000.00000 130 D56 -0.07663 0.13212 0.000001000.00000 131 D57 -0.06889 0.10069 0.000001000.00000 132 D58 -0.14819 -0.17008 0.000001000.00000 133 D59 -0.19569 -0.10081 0.000001000.00000 134 D60 0.05529 -0.11371 0.000001000.00000 135 D61 0.00779 -0.04445 0.000001000.00000 136 D62 0.07241 -0.11971 0.000001000.00000 137 D63 0.02491 -0.05044 0.000001000.00000 138 D64 -0.07396 0.05700 0.000001000.00000 139 D65 -0.09018 0.14623 0.000001000.00000 140 D66 0.12947 0.09353 0.000001000.00000 141 D67 0.11325 0.18275 0.000001000.00000 142 D68 -0.09477 0.04530 0.000001000.00000 143 D69 -0.11099 0.13453 0.000001000.00000 144 D70 0.06432 -0.08249 0.000001000.00000 145 D71 0.08095 -0.14150 0.000001000.00000 146 D72 0.07793 -0.13906 0.000001000.00000 147 D73 0.07553 -0.12235 0.000001000.00000 148 D74 0.09216 -0.18136 0.000001000.00000 149 D75 0.08914 -0.17892 0.000001000.00000 150 D76 0.07102 -0.10292 0.000001000.00000 151 D77 0.08765 -0.16193 0.000001000.00000 152 D78 0.08463 -0.15949 0.000001000.00000 153 D79 -0.03692 0.04086 0.000001000.00000 154 D80 -0.03476 0.07204 0.000001000.00000 155 D81 0.07080 -0.06400 0.000001000.00000 156 D82 0.08736 -0.14514 0.000001000.00000 157 D83 0.01860 -0.01445 0.000001000.00000 158 D84 0.03417 -0.06072 0.000001000.00000 159 D85 -0.02819 0.05322 0.000001000.00000 160 D86 -0.01261 0.00694 0.000001000.00000 RFO step: Lambda0=2.360887031D-02 Lambda=-4.28004128D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.678 Iteration 1 RMS(Cart)= 0.12483898 RMS(Int)= 0.00662245 Iteration 2 RMS(Cart)= 0.00893898 RMS(Int)= 0.00114779 Iteration 3 RMS(Cart)= 0.00003670 RMS(Int)= 0.00114741 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00114741 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.70616 -0.02506 0.00000 -0.04753 -0.04825 3.65791 R2 2.91018 0.00697 0.00000 0.02008 0.02330 2.93348 R3 2.05379 -0.00017 0.00000 0.00034 0.00034 2.05413 R4 2.84209 0.00194 0.00000 -0.00729 -0.00778 2.83431 R5 2.05650 -0.00106 0.00000 -0.00263 -0.00263 2.05386 R6 2.90878 0.00674 0.00000 0.01110 0.01098 2.91976 R7 2.78669 0.00042 0.00000 0.00749 0.00628 2.79297 R8 3.17954 -0.00624 0.00000 -0.02940 -0.02793 3.15162 R9 2.06790 0.00008 0.00000 -0.00006 -0.00006 2.06784 R10 2.92081 0.00579 0.00000 0.00688 0.00634 2.92715 R11 2.81956 -0.00026 0.00000 0.01827 0.01840 2.83796 R12 2.05420 -0.00046 0.00000 0.00141 0.00141 2.05561 R13 2.85113 0.00390 0.00000 0.01752 0.01842 2.86954 R14 2.06867 -0.00047 0.00000 -0.00093 -0.00093 2.06775 R15 2.06125 -0.01366 0.00000 -0.03657 -0.03657 2.02468 R16 2.91071 -0.00475 0.00000 -0.02869 -0.02847 2.88224 R17 2.07323 -0.00107 0.00000 -0.00020 -0.00020 2.07303 R18 2.06669 -0.00068 0.00000 0.00049 0.00049 2.06718 R19 2.66870 0.00235 0.00000 0.01688 0.01534 2.68404 R20 2.26584 -0.00269 0.00000 -0.00417 -0.00417 2.26167 R21 2.63114 0.00238 0.00000 0.01064 0.01032 2.64146 R22 2.26628 -0.00224 0.00000 -0.00139 -0.00139 2.26489 R23 2.05218 0.00022 0.00000 0.00170 0.00170 2.05388 R24 2.54054 -0.00274 0.00000 0.00128 -0.00003 2.54051 R25 2.05448 0.00001 0.00000 -0.00012 -0.00012 2.05436 A1 1.92728 -0.00478 0.00000 -0.01346 -0.01579 1.91149 A2 1.72577 -0.00056 0.00000 -0.06477 -0.06325 1.66251 A3 1.83879 0.01301 0.00000 0.09945 0.09797 1.93676 A4 2.15988 0.00115 0.00000 0.01157 0.00990 2.16978 A5 1.82131 0.00017 0.00000 0.01655 0.01709 1.83841 A6 1.96859 -0.00653 0.00000 -0.03330 -0.03190 1.93669 A7 1.78873 -0.00460 0.00000 -0.04851 -0.04925 1.73948 A8 1.88613 0.01091 0.00000 0.09400 0.09231 1.97844 A9 1.71849 -0.00023 0.00000 -0.05805 -0.05777 1.66072 A10 2.08487 -0.00034 0.00000 0.02180 0.02206 2.10693 A11 2.05459 -0.00071 0.00000 0.00779 0.00529 2.05987 A12 1.88269 -0.00322 0.00000 -0.02174 -0.01917 1.86353 A13 1.86482 0.00557 0.00000 0.04585 0.04389 1.90872 A14 1.88892 0.00940 0.00000 0.05946 0.05725 1.94616 A15 1.77120 -0.01008 0.00000 -0.07880 -0.07735 1.69386 A16 1.91658 -0.00072 0.00000 0.00395 0.00202 1.91860 A17 1.94767 0.00090 0.00000 -0.01638 -0.01620 1.93147 A18 2.05901 -0.00406 0.00000 -0.00874 -0.00722 2.05180 A19 1.75302 0.00602 0.00000 0.02177 0.02076 1.77378 A20 2.05125 0.00177 0.00000 0.00288 0.00213 2.05338 A21 1.72440 -0.00228 0.00000 -0.01815 -0.02032 1.70408 A22 1.88565 -0.00643 0.00000 -0.06468 -0.06374 1.82191 A23 2.04213 0.00824 0.00000 0.12434 0.12395 2.16609 A24 1.99601 -0.00486 0.00000 -0.04605 -0.04497 1.95105 A25 1.95886 0.00022 0.00000 0.02824 0.02850 1.98736 A26 1.89807 0.00162 0.00000 -0.00733 -0.00829 1.88978 A27 1.88584 0.00058 0.00000 -0.00495 -0.00640 1.87944 A28 1.82546 -0.00072 0.00000 -0.01930 -0.01884 1.80662 A29 1.99748 0.00241 0.00000 0.03532 0.03488 2.03235 A30 1.89471 -0.00435 0.00000 -0.03667 -0.03632 1.85839 A31 1.84802 0.00062 0.00000 -0.00736 -0.00932 1.83870 A32 1.84831 -0.00217 0.00000 -0.04962 -0.05044 1.79787 A33 2.00357 0.00134 0.00000 0.04047 0.04134 2.04491 A34 1.89321 0.00071 0.00000 -0.01926 -0.01930 1.87391 A35 1.98287 -0.00060 0.00000 0.02299 0.02212 2.00500 A36 1.88106 -0.00003 0.00000 0.00460 0.00525 1.88631 A37 1.89201 0.00325 0.00000 0.00055 0.00058 1.89258 A38 2.27981 -0.00258 0.00000 -0.00210 -0.00293 2.27688 A39 2.11136 -0.00066 0.00000 0.00168 0.00076 2.11212 A40 1.87579 0.00547 0.00000 0.01625 0.01719 1.89298 A41 2.26654 -0.00324 0.00000 -0.01940 -0.02241 2.24413 A42 2.12840 -0.00258 0.00000 -0.01386 -0.01736 2.11104 A43 1.84719 -0.00192 0.00000 -0.01004 -0.01002 1.83717 A44 2.08533 0.00038 0.00000 -0.00672 -0.00702 2.07830 A45 2.00358 0.00144 0.00000 0.00987 0.00946 2.01304 A46 2.11754 -0.00049 0.00000 -0.01897 -0.01909 2.09844 A47 2.00298 -0.00071 0.00000 -0.01496 -0.01663 1.98635 A48 2.12427 0.00026 0.00000 0.00868 0.00909 2.13336 A49 2.14787 0.00048 0.00000 0.00095 0.00128 2.14915 D1 -2.88877 -0.00177 0.00000 -0.05645 -0.05785 -2.94662 D2 1.17761 -0.00444 0.00000 -0.10333 -0.10369 1.07392 D3 -0.77744 -0.00402 0.00000 -0.08316 -0.08186 -0.85929 D4 -0.59949 -0.00330 0.00000 -0.09071 -0.09050 -0.68999 D5 -2.81629 -0.00597 0.00000 -0.13759 -0.13634 -2.95264 D6 1.51184 -0.00555 0.00000 -0.11743 -0.11451 1.39733 D7 1.43751 -0.00652 0.00000 -0.12065 -0.12323 1.31427 D8 -0.77929 -0.00918 0.00000 -0.16753 -0.16908 -0.94837 D9 -2.73434 -0.00877 0.00000 -0.14737 -0.14724 -2.88159 D10 -0.31633 -0.00101 0.00000 0.02747 0.02825 -0.28808 D11 1.72250 -0.00396 0.00000 -0.03545 -0.03456 1.68794 D12 -2.40583 -0.01073 0.00000 -0.10450 -0.10309 -2.50892 D13 -2.35047 0.00337 0.00000 0.12317 0.12369 -2.22679 D14 -0.31164 0.00043 0.00000 0.06024 0.06088 -0.25077 D15 1.84321 -0.00635 0.00000 -0.00880 -0.00766 1.83556 D16 1.65180 0.01200 0.00000 0.14465 0.14403 1.79583 D17 -2.59256 0.00905 0.00000 0.08172 0.08122 -2.51134 D18 -0.43770 0.00227 0.00000 0.01268 0.01269 -0.42502 D19 2.12319 0.00274 0.00000 0.02522 0.02736 2.15055 D20 -1.01599 -0.00095 0.00000 -0.03819 -0.03656 -1.05255 D21 0.09252 0.00253 0.00000 -0.00880 -0.00901 0.08351 D22 -3.04666 -0.00116 0.00000 -0.07222 -0.07293 -3.11959 D23 -2.29601 0.00619 0.00000 -0.01185 -0.01122 -2.30723 D24 0.84800 0.00249 0.00000 -0.07527 -0.07514 0.77285 D25 -0.55297 -0.00209 0.00000 0.09079 0.09285 -0.46012 D26 -2.56118 -0.00220 0.00000 0.13808 0.13926 -2.42192 D27 1.64908 -0.00145 0.00000 0.14286 0.14469 1.79376 D28 -2.58539 -0.00447 0.00000 0.06608 0.06598 -2.51941 D29 1.68958 -0.00458 0.00000 0.11338 0.11238 1.80197 D30 -0.38334 -0.00383 0.00000 0.11816 0.11781 -0.26553 D31 1.28895 0.00091 0.00000 0.05560 0.05618 1.34513 D32 -0.71926 0.00080 0.00000 0.10289 0.10259 -0.61667 D33 -2.79219 0.00155 0.00000 0.10767 0.10802 -2.68417 D34 1.06510 0.00585 0.00000 0.05788 0.05740 1.12250 D35 -1.94431 0.00555 0.00000 0.10136 0.10109 -1.84322 D36 2.96702 0.00005 0.00000 -0.03191 -0.03246 2.93457 D37 -0.04239 -0.00025 0.00000 0.01157 0.01124 -0.03115 D38 -0.89269 -0.00501 0.00000 -0.01455 -0.01445 -0.90714 D39 2.38108 -0.00532 0.00000 0.02892 0.02924 2.41032 D40 -2.93597 -0.00170 0.00000 -0.04471 -0.04676 -2.98273 D41 1.18893 -0.00399 0.00000 -0.03083 -0.03201 1.15693 D42 -1.09331 0.00188 0.00000 -0.01187 -0.01052 -1.10383 D43 -0.87298 0.00533 0.00000 0.01544 0.01585 -0.85714 D44 -3.03127 0.00303 0.00000 0.02932 0.03060 -3.00067 D45 0.96968 0.00890 0.00000 0.04828 0.05208 1.02176 D46 1.30530 -0.00036 0.00000 -0.00907 -0.00950 1.29581 D47 -0.85298 -0.00265 0.00000 0.00481 0.00526 -0.84772 D48 -3.13522 0.00322 0.00000 0.02377 0.02674 -3.10848 D49 -2.43695 -0.01178 0.00000 0.04462 0.04511 -2.39184 D50 -0.42587 -0.01154 0.00000 0.03261 0.03298 -0.39289 D51 1.62760 -0.01550 0.00000 -0.01772 -0.01755 1.61006 D52 -0.40727 -0.00022 0.00000 0.13511 0.13529 -0.27197 D53 1.60381 0.00002 0.00000 0.12311 0.12317 1.72698 D54 -2.62590 -0.00395 0.00000 0.07278 0.07263 -2.55326 D55 1.85057 -0.00328 0.00000 0.10740 0.10763 1.95820 D56 -2.42154 -0.00304 0.00000 0.09540 0.09551 -2.32603 D57 -0.36806 -0.00701 0.00000 0.04507 0.04497 -0.32309 D58 1.50508 0.00502 0.00000 -0.07159 -0.07152 1.43356 D59 -1.23142 0.00179 0.00000 -0.02762 -0.02734 -1.25877 D60 -0.47554 0.00353 0.00000 -0.07669 -0.07722 -0.55276 D61 3.07114 0.00030 0.00000 -0.03272 -0.03305 3.03809 D62 -2.71884 0.00746 0.00000 -0.05808 -0.05792 -2.77676 D63 0.82784 0.00423 0.00000 -0.01411 -0.01375 0.81410 D64 0.67385 -0.00451 0.00000 -0.00847 -0.00797 0.66588 D65 -2.29792 -0.00203 0.00000 0.10702 0.10632 -2.19160 D66 -1.18566 -0.01279 0.00000 -0.06225 -0.06240 -1.24806 D67 2.12575 -0.01031 0.00000 0.05323 0.05189 2.17764 D68 2.86770 -0.00640 0.00000 -0.04087 -0.03926 2.82844 D69 -0.10408 -0.00392 0.00000 0.07461 0.07504 -0.02904 D70 -0.60684 0.00509 0.00000 -0.05573 -0.05443 -0.66127 D71 1.37043 0.00323 0.00000 -0.12500 -0.12412 1.24631 D72 -2.82145 0.00330 0.00000 -0.11797 -0.11709 -2.93854 D73 -2.80293 0.00258 0.00000 -0.11483 -0.11444 -2.91736 D74 -0.82566 0.00071 0.00000 -0.18410 -0.18412 -1.00978 D75 1.26565 0.00079 0.00000 -0.17707 -0.17709 1.08856 D76 1.44880 0.00497 0.00000 -0.08715 -0.08639 1.36241 D77 -2.85712 0.00310 0.00000 -0.15642 -0.15608 -3.01320 D78 -0.76581 0.00318 0.00000 -0.14939 -0.14905 -0.91486 D79 0.33457 -0.00638 0.00000 0.00284 0.00335 0.33792 D80 -2.80916 -0.00312 0.00000 0.05897 0.06009 -2.74907 D81 -0.65070 0.00636 0.00000 -0.00089 -0.00223 -0.65293 D82 2.33741 0.00395 0.00000 -0.10625 -0.10713 2.23028 D83 -0.14060 0.00297 0.00000 0.00432 0.00416 -0.13643 D84 2.86682 0.00326 0.00000 -0.03918 -0.03934 2.82748 D85 -2.86890 -0.00055 0.00000 0.04589 0.04570 -2.82319 D86 0.13851 -0.00026 0.00000 0.00239 0.00221 0.14072 Item Value Threshold Converged? Maximum Force 0.025059 0.000450 NO RMS Force 0.005243 0.000300 NO Maximum Displacement 0.521922 0.001800 NO RMS Displacement 0.124176 0.001200 NO Predicted change in Energy=-1.105543D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.036019 0.846057 2.479556 2 6 0 1.476181 0.018566 3.360111 3 6 0 1.388907 2.601212 3.539736 4 6 0 0.179495 2.381890 2.412502 5 1 0 -0.021033 0.186792 1.615434 6 1 0 0.588906 2.794523 1.493054 7 1 0 1.531876 3.671875 3.714763 8 1 0 1.267835 -1.024854 3.138474 9 6 0 1.057681 1.887728 4.874120 10 1 0 1.284307 2.484021 5.763142 11 1 0 -0.003687 1.751572 4.927897 12 6 0 1.670564 0.492203 4.817894 13 1 0 2.758488 0.608940 4.896650 14 1 0 1.343659 -0.186286 5.611252 15 6 0 -1.291640 0.656228 3.277638 16 6 0 -1.265768 2.797815 2.622394 17 8 0 -1.843329 1.934668 3.557939 18 8 0 -1.945478 3.509709 1.938527 19 8 0 -1.853013 -0.345272 3.615647 20 6 0 2.513273 2.044314 2.714492 21 1 0 2.994942 2.682850 1.978595 22 6 0 2.498183 0.710493 2.546991 23 1 0 3.058019 0.203361 1.765178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.935682 0.000000 3 C 2.496991 2.590355 0.000000 4 C 1.552329 2.857386 1.667764 0.000000 5 H 1.086997 2.305179 3.394156 2.343925 0.000000 6 H 2.271616 3.461083 2.205963 1.087782 2.680908 7 H 3.459665 3.670905 1.094255 2.277911 4.354827 8 H 2.373713 1.086856 3.650208 3.649304 2.334292 9 C 2.831112 2.441543 1.548983 2.659881 3.830906 10 H 3.899760 3.448164 2.228948 3.529565 4.917790 11 H 2.610628 2.766093 2.142007 2.599628 3.663502 12 C 2.916413 1.545072 2.482123 3.402956 3.634629 13 H 3.702410 2.086577 2.772384 3.995691 4.320918 14 H 3.574460 2.264324 3.473236 4.264130 4.238884 15 C 1.499851 2.841522 3.322196 2.427057 2.144233 16 C 2.311287 3.973252 2.815575 1.518497 3.062805 17 O 2.369463 3.837933 3.300297 2.367245 3.185775 18 O 3.321715 5.090847 3.808853 2.451966 3.853525 19 O 2.451823 3.358751 4.381503 3.607777 2.764072 20 C 2.826642 2.365595 1.501786 2.377325 3.328817 21 H 3.579316 3.363574 2.241245 2.864542 3.931705 22 C 2.538721 1.477977 2.406419 2.861462 2.736514 23 H 3.239825 2.253924 3.418286 3.667549 3.082736 6 7 8 9 10 6 H 0.000000 7 H 2.568058 0.000000 8 H 4.213786 4.739313 0.000000 9 C 3.531803 2.179943 3.397023 0.000000 10 H 4.337469 2.380787 4.381935 1.094205 0.000000 11 H 3.638276 2.741753 3.539399 1.071416 1.700895 12 C 4.186313 3.368449 2.298718 1.525214 2.238309 13 H 4.590024 3.504712 2.825334 2.128039 2.537705 14 H 5.139497 4.303197 2.612198 2.219613 2.675281 15 C 3.360580 4.154208 3.065341 3.095909 4.019211 16 C 2.171459 3.127948 4.615006 3.361092 4.057788 17 O 3.304371 3.799275 4.314402 3.185968 3.866111 18 O 2.670775 3.908107 5.685729 4.501943 5.109915 19 O 4.508513 5.254024 3.229430 3.878425 4.739136 20 C 2.399565 2.147705 3.339262 2.609072 3.316318 21 H 2.457078 2.476492 4.251504 3.573411 4.157957 22 C 3.016505 3.326744 2.207949 2.979338 3.868142 23 H 3.589525 4.261524 2.568893 4.062507 4.932665 11 12 13 14 15 11 H 0.000000 12 C 2.097910 0.000000 13 H 2.989347 1.097000 0.000000 14 H 2.457155 1.093906 1.773353 0.000000 15 C 2.362616 3.342745 4.361992 3.619446 0.000000 16 C 2.828924 4.331063 5.114494 4.964599 2.239734 17 O 2.300998 4.001954 4.972567 4.344126 1.420330 18 O 3.974661 5.520132 6.268353 6.161795 3.219173 19 O 3.088489 3.816066 4.880311 3.771794 1.196826 20 C 3.364512 2.746544 2.623403 3.838592 4.089166 21 H 4.307834 3.822896 3.587765 4.914761 4.916248 22 C 3.607202 2.426851 2.366214 3.395119 3.859993 23 H 4.666239 3.365640 3.171802 4.228846 4.627327 16 17 18 19 20 16 C 0.000000 17 O 1.397800 0.000000 18 O 1.198530 2.261346 0.000000 19 O 3.348194 2.280690 4.205016 0.000000 20 C 3.854529 4.438851 4.757096 5.058325 0.000000 21 H 4.310609 5.144218 5.009297 5.945766 1.086867 22 C 4.304640 4.622699 5.286961 4.603213 1.344382 23 H 5.114797 5.498602 5.999747 5.276691 2.141741 21 22 23 21 H 0.000000 22 C 2.111880 0.000000 23 H 2.489456 1.087120 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 6 0 0.195323 0.330821 -0.945564 2 6 0 -1.623933 0.902177 -0.612808 3 6 0 -0.887037 -1.208280 0.695968 4 6 0 0.414852 -1.080956 -0.338589 5 1 0 0.172918 0.542949 -2.011426 6 1 0 0.316976 -1.936813 -1.002816 7 1 0 -0.770179 -2.100941 1.317978 8 1 0 -1.662759 1.774006 -1.260622 9 6 0 -1.023805 0.046563 1.593751 10 1 0 -1.251115 -0.180105 2.639808 11 1 0 -0.068686 0.529416 1.644076 12 6 0 -1.963937 1.019645 0.889805 13 1 0 -2.975031 0.598075 0.947916 14 1 0 -1.990436 2.025617 1.318699 15 6 0 1.175024 1.221939 -0.241542 16 6 0 1.849421 -0.883313 0.118337 17 8 0 1.982648 0.419308 0.607496 18 8 0 2.813801 -1.546974 -0.138564 19 8 0 1.372015 2.397518 -0.349248 20 6 0 -1.936886 -1.428419 -0.355087 21 1 0 -2.078298 -2.427344 -0.759352 22 6 0 -2.246163 -0.348970 -1.094344 23 1 0 -2.758258 -0.410927 -2.051292 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3406709 0.8056118 0.6492700 Standard basis: 6-31G(d,p) (6D, 7F) There are 245 symmetry adapted cartesian basis functions of A symmetry. There are 245 symmetry adapted basis functions of A symmetry. 245 basis functions, 434 primitive gaussians, 245 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 821.7433029905 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 245 RedAO= T EigKep= 1.13D-03 NBF= 245 NBsUse= 245 1.00D-06 EigRej= -1.00D+00 NBFU= 245 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\final project\Dielsalder_react_prod_exo_Qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999313 -0.016531 0.027925 0.017921 Ang= -4.25 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.688075562 A.U. after 14 cycles NFock= 14 Conv=0.75D-08 -V/T= 2.0093 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 6 0.028277025 -0.020443510 0.030325263 2 6 -0.029906344 0.018757769 -0.021838741 3 6 -0.014684743 0.024091287 -0.013589214 4 6 0.015208409 -0.020231627 0.015758903 5 1 -0.002801429 0.008804644 -0.006685875 6 1 -0.008149929 -0.001927187 -0.003653949 7 1 -0.003307385 0.000688946 -0.002585375 8 1 0.005680563 -0.002319757 0.005941041 9 6 0.002860954 -0.004461073 -0.003884534 10 1 0.010859457 -0.001515321 -0.002295933 11 1 -0.013986674 0.002863013 0.002910044 12 6 0.005252088 0.001321721 -0.001389449 13 1 -0.001275950 -0.005025523 0.008004403 14 1 -0.006111907 0.000136037 -0.004017920 15 6 -0.004369131 0.004919782 -0.002555817 16 6 0.001180377 -0.004417914 -0.007151299 17 8 -0.001794202 -0.007972259 -0.003309400 18 8 0.005011504 0.011482688 0.008263107 19 8 0.002719551 -0.001267735 0.003535391 20 6 -0.001121215 -0.004789203 -0.004279166 21 1 0.007494514 0.003182310 0.007701190 22 6 0.001250660 -0.001509190 -0.006780180 23 1 0.001713808 -0.000367899 0.001577510 ------------------------------------------------------------------- Cartesian Forces: Max 0.030325263 RMS 0.010258339 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030028714 RMS 0.004434234 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 --- -0.00465 -0.00033 0.00383 0.00919 0.01158 Eigenvalues --- 0.01398 0.01464 0.02064 0.02226 0.02497 Eigenvalues --- 0.02745 0.03133 0.03435 0.03512 0.03950 Eigenvalues --- 0.04035 0.04087 0.04275 0.04421 0.04551 Eigenvalues --- 0.04739 0.04814 0.06065 0.06776 0.06989 Eigenvalues --- 0.07353 0.07855 0.08040 0.08421 0.09308 Eigenvalues --- 0.09541 0.10347 0.10675 0.11330 0.12437 Eigenvalues --- 0.14177 0.15927 0.18353 0.18740 0.21462 Eigenvalues --- 0.21841 0.22469 0.22909 0.24434 0.25658 Eigenvalues --- 0.26684 0.28044 0.28480 0.28899 0.29020 Eigenvalues --- 0.29075 0.29279 0.29447 0.29504 0.29796 Eigenvalues --- 0.30499 0.30950 0.33331 0.34557 0.34673 Eigenvalues --- 0.51214 0.81115 0.826411000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D75 D78 D74 D77 D73 1 0.22456 0.22395 0.21779 0.21718 0.19015 D76 D72 D71 D27 D50 1 0.18955 0.18468 0.17792 -0.17766 -0.17645 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.58479 -0.07101 0.01373 -0.00465 2 R2 -0.01198 -0.00291 -0.04157 -0.00033 3 R3 0.00569 0.00076 -0.00310 0.00383 4 R4 0.00106 0.00991 -0.00378 0.00919 5 R5 0.00524 -0.00010 0.00510 0.01158 6 R6 -0.00187 -0.00969 0.00085 0.01398 7 R7 0.01367 0.00235 0.00382 0.01464 8 R8 0.32634 0.01844 0.00105 0.02064 9 R9 0.00400 0.00007 -0.00346 0.02226 10 R10 -0.00712 -0.00590 0.00089 0.02497 11 R11 -0.00218 -0.01285 -0.00176 0.02745 12 R12 0.00556 -0.00279 -0.00183 0.03133 13 R13 -0.00350 -0.00216 -0.00064 0.03435 14 R14 0.00418 -0.00014 0.00281 0.03512 15 R15 0.00825 -0.01732 0.00093 0.03950 16 R16 -0.00369 0.01114 -0.00126 0.04035 17 R17 0.00371 0.00036 -0.00219 0.04087 18 R18 0.00448 0.00038 0.00201 0.04275 19 R19 0.00383 0.00117 0.00173 0.04421 20 R20 0.00386 -0.00205 -0.00100 0.04551 21 R21 0.00482 -0.01253 0.00105 0.04739 22 R22 0.00358 0.00038 0.00025 0.04814 23 R23 0.00105 -0.00034 0.00058 0.06065 24 R24 0.00809 -0.00394 -0.00110 0.06776 25 R25 0.00101 -0.00015 0.00212 0.06989 26 A1 0.08835 -0.01107 -0.00231 0.07353 27 A2 0.00268 0.03306 0.00122 0.07855 28 A3 -0.07830 0.00521 -0.00205 0.08040 29 A4 -0.01180 0.02021 0.00028 0.08421 30 A5 -0.00014 -0.01556 -0.00158 0.09308 31 A6 -0.00977 -0.02742 -0.00126 0.09541 32 A7 0.10881 0.00520 -0.00240 0.10347 33 A8 -0.01977 -0.01202 0.00029 0.10675 34 A9 -0.07978 0.02700 -0.00436 0.11330 35 A10 -0.02055 -0.00159 0.00779 0.12437 36 A11 -0.00505 -0.03930 -0.00166 0.14177 37 A12 0.00738 0.02494 0.00024 0.15927 38 A13 -0.20567 -0.01768 -0.00815 0.18353 39 A14 0.14404 0.04599 0.01492 0.18740 40 A15 0.05793 -0.02083 -0.00748 0.21462 41 A16 -0.00579 -0.01081 0.00090 0.21841 42 A17 -0.00471 0.01681 -0.00081 0.22469 43 A18 0.00255 -0.01371 0.00012 0.22909 44 A19 -0.18522 0.01262 0.00112 0.24434 45 A20 -0.02482 0.01747 -0.00941 0.25658 46 A21 0.02653 0.00665 -0.00535 0.26684 47 A22 0.14945 -0.03287 -0.00214 0.28044 48 A23 0.00685 -0.01998 -0.00231 0.28480 49 A24 -0.00988 0.02163 0.00045 0.28899 50 A25 -0.01007 -0.03683 0.00352 0.29020 51 A26 0.00250 0.01890 0.00179 0.29075 52 A27 0.00789 0.02968 -0.00223 0.29279 53 A28 0.00663 0.00566 -0.00376 0.29447 54 A29 -0.00933 -0.01917 0.00137 0.29504 55 A30 0.00394 0.00612 0.00723 0.29796 56 A31 0.00993 0.02701 0.01741 0.30499 57 A32 0.01118 0.00898 0.01065 0.30950 58 A33 -0.01413 -0.02651 0.00046 0.33331 59 A34 0.00834 0.01504 0.00029 0.34557 60 A35 -0.01016 -0.02874 -0.00019 0.34673 61 A36 -0.00117 0.01111 0.00533 0.51214 62 A37 0.00326 0.00230 -0.00036 0.81115 63 A38 0.00476 -0.00236 0.00065 0.82641 64 A39 -0.00768 -0.00040 0.000001000.00000 65 A40 0.00277 -0.00631 0.000001000.00000 66 A41 0.00856 0.00607 0.000001000.00000 67 A42 -0.00599 0.00802 0.000001000.00000 68 A43 0.01644 0.00773 0.000001000.00000 69 A44 0.01068 0.01359 0.000001000.00000 70 A45 -0.01110 -0.00978 0.000001000.00000 71 A46 0.01655 0.00638 0.000001000.00000 72 A47 0.00072 0.01434 0.000001000.00000 73 A48 -0.00363 -0.01233 0.000001000.00000 74 A49 0.00548 0.00138 0.000001000.00000 75 D1 -0.00102 0.08092 0.000001000.00000 76 D2 -0.04059 0.08618 0.000001000.00000 77 D3 -0.00414 0.04799 0.000001000.00000 78 D4 0.02313 0.11700 0.000001000.00000 79 D5 -0.01645 0.12226 0.000001000.00000 80 D6 0.02000 0.08407 0.000001000.00000 81 D7 -0.00827 0.10347 0.000001000.00000 82 D8 -0.04784 0.10873 0.000001000.00000 83 D9 -0.01139 0.07054 0.000001000.00000 84 D10 0.03782 -0.04151 0.000001000.00000 85 D11 0.08631 -0.06530 0.000001000.00000 86 D12 0.08110 -0.02661 0.000001000.00000 87 D13 -0.03497 -0.09021 0.000001000.00000 88 D14 0.01351 -0.11399 0.000001000.00000 89 D15 0.00830 -0.07531 0.000001000.00000 90 D16 -0.00913 -0.04981 0.000001000.00000 91 D17 0.03936 -0.07359 0.000001000.00000 92 D18 0.03415 -0.03490 0.000001000.00000 93 D19 0.05834 0.02542 0.000001000.00000 94 D20 0.06454 0.01663 0.000001000.00000 95 D21 -0.00608 0.04498 0.000001000.00000 96 D22 0.00013 0.03620 0.000001000.00000 97 D23 0.01784 0.05341 0.000001000.00000 98 D24 0.02405 0.04463 0.000001000.00000 99 D25 0.06608 -0.14192 0.000001000.00000 100 D26 0.04893 -0.17178 0.000001000.00000 101 D27 0.05011 -0.17766 0.000001000.00000 102 D28 -0.05345 -0.13716 0.000001000.00000 103 D29 -0.07060 -0.16701 0.000001000.00000 104 D30 -0.06942 -0.17289 0.000001000.00000 105 D31 -0.03122 -0.10257 0.000001000.00000 106 D32 -0.04837 -0.13242 0.000001000.00000 107 D33 -0.04719 -0.13830 0.000001000.00000 108 D34 -0.05982 -0.01279 0.000001000.00000 109 D35 -0.07608 -0.03376 0.000001000.00000 110 D36 0.01919 -0.00019 0.000001000.00000 111 D37 0.00293 -0.02115 0.000001000.00000 112 D38 -0.01006 -0.01639 0.000001000.00000 113 D39 -0.02632 -0.03735 0.000001000.00000 114 D40 -0.00665 0.03731 0.000001000.00000 115 D41 0.04071 0.02586 0.000001000.00000 116 D42 -0.11344 0.04702 0.000001000.00000 117 D43 -0.05936 0.04188 0.000001000.00000 118 D44 -0.01199 0.03043 0.000001000.00000 119 D45 -0.16615 0.05159 0.000001000.00000 120 D46 0.03430 0.03335 0.000001000.00000 121 D47 0.08167 0.02189 0.000001000.00000 122 D48 -0.07249 0.04305 0.000001000.00000 123 D49 0.10389 -0.17465 0.000001000.00000 124 D50 0.10795 -0.17645 0.000001000.00000 125 D51 0.11784 -0.14462 0.000001000.00000 126 D52 -0.06419 -0.17377 0.000001000.00000 127 D53 -0.06013 -0.17557 0.000001000.00000 128 D54 -0.05024 -0.14374 0.000001000.00000 129 D55 -0.07413 -0.17190 0.000001000.00000 130 D56 -0.07007 -0.17369 0.000001000.00000 131 D57 -0.06019 -0.14187 0.000001000.00000 132 D58 -0.15153 0.03208 0.000001000.00000 133 D59 -0.19208 0.00765 0.000001000.00000 134 D60 0.05125 0.05637 0.000001000.00000 135 D61 0.01070 0.03194 0.000001000.00000 136 D62 0.06175 0.06788 0.000001000.00000 137 D63 0.02119 0.04345 0.000001000.00000 138 D64 -0.05960 0.01691 0.000001000.00000 139 D65 -0.07949 -0.01483 0.000001000.00000 140 D66 0.15217 0.00349 0.000001000.00000 141 D67 0.13228 -0.02825 0.000001000.00000 142 D68 -0.07746 0.05028 0.000001000.00000 143 D69 -0.09735 0.01854 0.000001000.00000 144 D70 0.05478 0.15028 0.000001000.00000 145 D71 0.07491 0.17792 0.000001000.00000 146 D72 0.07299 0.18468 0.000001000.00000 147 D73 0.06923 0.19015 0.000001000.00000 148 D74 0.08936 0.21779 0.000001000.00000 149 D75 0.08744 0.22456 0.000001000.00000 150 D76 0.06346 0.18955 0.000001000.00000 151 D77 0.08358 0.21718 0.000001000.00000 152 D78 0.08167 0.22395 0.000001000.00000 153 D79 -0.03039 -0.03436 0.000001000.00000 154 D80 -0.03637 -0.02647 0.000001000.00000 155 D81 0.06247 0.01343 0.000001000.00000 156 D82 0.08323 0.04216 0.000001000.00000 157 D83 0.01364 0.02645 0.000001000.00000 158 D84 0.02902 0.04608 0.000001000.00000 159 D85 -0.02568 -0.00021 0.000001000.00000 160 D86 -0.01030 0.01942 0.000001000.00000 RFO step: Lambda0=1.160099284D-02 Lambda=-4.47614492D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.396 Iteration 1 RMS(Cart)= 0.04578468 RMS(Int)= 0.00226391 Iteration 2 RMS(Cart)= 0.00347982 RMS(Int)= 0.00029133 Iteration 3 RMS(Cart)= 0.00000237 RMS(Int)= 0.00029132 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00029132 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.65791 -0.03003 0.00000 -0.22888 -0.22869 3.42922 R2 2.93348 -0.00370 0.00000 0.01480 0.01504 2.94852 R3 2.05413 -0.00006 0.00000 0.00266 0.00266 2.05678 R4 2.83431 0.00028 0.00000 0.00562 0.00563 2.83994 R5 2.05386 -0.00008 0.00000 0.00084 0.00084 2.05470 R6 2.91976 -0.00062 0.00000 0.00952 0.00923 2.92899 R7 2.79297 0.00493 0.00000 0.01531 0.01535 2.80832 R8 3.15162 -0.01991 0.00000 -0.13601 -0.13598 3.01564 R9 2.06784 -0.00017 0.00000 0.00225 0.00225 2.07010 R10 2.92715 0.00000 0.00000 0.01069 0.01045 2.93761 R11 2.83796 0.00522 0.00000 0.02294 0.02294 2.86090 R12 2.05561 -0.00071 0.00000 0.00208 0.00208 2.05769 R13 2.86954 -0.00351 0.00000 0.00517 0.00501 2.87455 R14 2.06775 -0.00044 0.00000 -0.00078 -0.00078 2.06697 R15 2.02468 0.01364 0.00000 0.02255 0.02255 2.04723 R16 2.88224 -0.00081 0.00000 -0.00238 -0.00270 2.87953 R17 2.07303 -0.00122 0.00000 -0.00255 -0.00255 2.07048 R18 2.06718 -0.00117 0.00000 -0.00027 -0.00027 2.06692 R19 2.68404 -0.00250 0.00000 -0.01241 -0.01218 2.67186 R20 2.26167 0.00079 0.00000 0.00095 0.00095 2.26262 R21 2.64146 0.00370 0.00000 0.01011 0.01028 2.65174 R22 2.26489 -0.00074 0.00000 -0.00191 -0.00191 2.26299 R23 2.05388 -0.00002 0.00000 0.00000 0.00000 2.05388 R24 2.54051 0.00365 0.00000 -0.00451 -0.00441 2.53610 R25 2.05436 -0.00008 0.00000 -0.00058 -0.00058 2.05378 A1 1.91149 0.00397 0.00000 0.00840 0.00846 1.91995 A2 1.66251 0.00379 0.00000 0.01343 0.01342 1.67593 A3 1.93676 -0.00434 0.00000 0.01425 0.01423 1.95099 A4 2.16978 -0.00630 0.00000 -0.04411 -0.04413 2.12565 A5 1.83841 0.00054 0.00000 0.00572 0.00528 1.84369 A6 1.93669 0.00221 0.00000 0.00821 0.00789 1.94458 A7 1.73948 0.00338 0.00000 0.00101 0.00097 1.74045 A8 1.97844 -0.00642 0.00000 0.01033 0.01047 1.98890 A9 1.66072 0.00646 0.00000 0.03251 0.03233 1.69305 A10 2.10693 -0.00258 0.00000 -0.01831 -0.01828 2.08865 A11 2.05987 0.00011 0.00000 0.01830 0.01780 2.07767 A12 1.86353 0.00054 0.00000 -0.02686 -0.02714 1.83639 A13 1.90872 0.00457 0.00000 0.04763 0.04799 1.95670 A14 1.94616 -0.01048 0.00000 -0.05606 -0.05603 1.89014 A15 1.69386 0.00554 0.00000 0.01924 0.01813 1.71198 A16 1.91860 0.00265 0.00000 0.01116 0.01178 1.93037 A17 1.93147 -0.00051 0.00000 -0.00658 -0.00713 1.92434 A18 2.05180 -0.00142 0.00000 -0.01130 -0.01138 2.04042 A19 1.77378 0.00329 0.00000 0.02775 0.02808 1.80186 A20 2.05338 -0.00162 0.00000 -0.01419 -0.01462 2.03876 A21 1.70408 0.00256 0.00000 0.00517 0.00487 1.70895 A22 1.82191 0.00291 0.00000 0.01860 0.01834 1.84025 A23 2.16609 -0.00696 0.00000 -0.01272 -0.01278 2.15331 A24 1.95105 -0.00042 0.00000 -0.02374 -0.02362 1.92743 A25 1.98736 -0.00073 0.00000 0.01887 0.01928 2.00664 A26 1.88978 -0.00208 0.00000 -0.01498 -0.01512 1.87466 A27 1.87944 0.00257 0.00000 -0.01081 -0.01137 1.86807 A28 1.80662 0.00197 0.00000 0.00368 0.00368 1.81030 A29 2.03235 -0.00321 0.00000 0.00043 0.00067 2.03303 A30 1.85839 0.00152 0.00000 0.00086 0.00074 1.85913 A31 1.83870 -0.00075 0.00000 -0.01629 -0.01751 1.82119 A32 1.79787 0.00300 0.00000 0.00765 0.00769 1.80556 A33 2.04491 -0.00206 0.00000 0.00508 0.00581 2.05071 A34 1.87391 0.00027 0.00000 -0.00124 -0.00068 1.87323 A35 2.00500 0.00116 0.00000 0.01349 0.01368 2.01868 A36 1.88631 -0.00123 0.00000 -0.00945 -0.00966 1.87665 A37 1.89258 -0.00068 0.00000 0.00359 0.00335 1.89594 A38 2.27688 -0.00074 0.00000 -0.00547 -0.00537 2.27152 A39 2.11212 0.00154 0.00000 0.00238 0.00247 2.11460 A40 1.89298 -0.00141 0.00000 0.00977 0.00932 1.90230 A41 2.24413 0.00025 0.00000 -0.00303 -0.00284 2.24129 A42 2.11104 0.00187 0.00000 -0.00656 -0.00633 2.10471 A43 1.83717 0.00082 0.00000 0.00851 0.00841 1.84558 A44 2.07830 0.00004 0.00000 -0.00588 -0.00564 2.07266 A45 2.01304 -0.00065 0.00000 0.00742 0.00702 2.02007 A46 2.09844 0.00135 0.00000 0.00328 0.00336 2.10180 A47 1.98635 -0.00101 0.00000 -0.01312 -0.01346 1.97289 A48 2.13336 0.00086 0.00000 0.00878 0.00890 2.14226 A49 2.14915 0.00029 0.00000 0.00450 0.00471 2.15387 D1 -2.94662 -0.00049 0.00000 -0.04539 -0.04521 -2.99183 D2 1.07392 0.00404 0.00000 -0.02950 -0.02935 1.04457 D3 -0.85929 0.00190 0.00000 -0.01824 -0.01808 -0.87738 D4 -0.68999 -0.00400 0.00000 -0.08495 -0.08481 -0.77481 D5 -2.95264 0.00052 0.00000 -0.06905 -0.06896 -3.02160 D6 1.39733 -0.00161 0.00000 -0.05779 -0.05769 1.33965 D7 1.31427 -0.00100 0.00000 -0.06565 -0.06539 1.24889 D8 -0.94837 0.00352 0.00000 -0.04975 -0.04953 -0.99790 D9 -2.88159 0.00139 0.00000 -0.03849 -0.03826 -2.91985 D10 -0.28808 -0.00024 0.00000 0.01766 0.01796 -0.27012 D11 1.68794 0.00473 0.00000 0.05216 0.05205 1.73999 D12 -2.50892 0.00523 0.00000 0.02041 0.02038 -2.48854 D13 -2.22679 -0.00483 0.00000 0.02032 0.02077 -2.20601 D14 -0.25077 0.00014 0.00000 0.05481 0.05486 -0.19591 D15 1.83556 0.00064 0.00000 0.02306 0.02320 1.85875 D16 1.79583 -0.00301 0.00000 0.04200 0.04236 1.83819 D17 -2.51134 0.00196 0.00000 0.07650 0.07645 -2.43489 D18 -0.42502 0.00246 0.00000 0.04475 0.04479 -0.38023 D19 2.15055 -0.00025 0.00000 -0.01176 -0.01171 2.13884 D20 -1.05255 0.00206 0.00000 -0.00198 -0.00198 -1.05454 D21 0.08351 -0.00304 0.00000 -0.03251 -0.03264 0.05088 D22 -3.11959 -0.00072 0.00000 -0.02272 -0.02291 3.14069 D23 -2.30723 0.00317 0.00000 0.01523 0.01553 -2.29170 D24 0.77285 0.00548 0.00000 0.02501 0.02526 0.79811 D25 -0.46012 -0.00471 0.00000 0.03489 0.03543 -0.42469 D26 -2.42192 -0.00592 0.00000 0.03917 0.03959 -2.38233 D27 1.79376 -0.00540 0.00000 0.04278 0.04301 1.83677 D28 -2.51941 -0.00162 0.00000 0.03888 0.03944 -2.47997 D29 1.80197 -0.00283 0.00000 0.04315 0.04360 1.84556 D30 -0.26553 -0.00231 0.00000 0.04677 0.04702 -0.21851 D31 1.34513 0.00044 0.00000 0.06318 0.06312 1.40826 D32 -0.61667 -0.00076 0.00000 0.06745 0.06728 -0.54939 D33 -2.68417 -0.00024 0.00000 0.07107 0.07070 -2.61347 D34 1.12250 -0.00461 0.00000 0.00043 0.00007 1.12257 D35 -1.84322 -0.00550 0.00000 -0.00082 -0.00116 -1.84438 D36 2.93457 0.00300 0.00000 0.02423 0.02472 2.95929 D37 -0.03115 0.00212 0.00000 0.02298 0.02349 -0.00766 D38 -0.90714 -0.00031 0.00000 -0.01635 -0.01612 -0.92326 D39 2.41032 -0.00119 0.00000 -0.01760 -0.01735 2.39297 D40 -2.98273 -0.00039 0.00000 -0.02645 -0.02573 -3.00846 D41 1.15693 -0.00122 0.00000 -0.03047 -0.03022 1.12671 D42 -1.10383 0.00244 0.00000 -0.00377 -0.00346 -1.10729 D43 -0.85714 -0.00083 0.00000 -0.01681 -0.01676 -0.87390 D44 -3.00067 -0.00165 0.00000 -0.02083 -0.02125 -3.02191 D45 1.02176 0.00201 0.00000 0.00588 0.00551 1.02727 D46 1.29581 -0.00366 0.00000 -0.04200 -0.04215 1.25366 D47 -0.84772 -0.00449 0.00000 -0.04602 -0.04664 -0.89436 D48 -3.10848 -0.00082 0.00000 -0.01932 -0.01988 -3.12836 D49 -2.39184 -0.00413 0.00000 0.02611 0.02609 -2.36575 D50 -0.39289 -0.00344 0.00000 0.03174 0.03170 -0.36119 D51 1.61006 -0.00140 0.00000 0.01968 0.01952 1.62958 D52 -0.27197 -0.00351 0.00000 0.05662 0.05679 -0.21519 D53 1.72698 -0.00283 0.00000 0.06226 0.06240 1.78937 D54 -2.55326 -0.00079 0.00000 0.05020 0.05022 -2.50304 D55 1.95820 -0.00296 0.00000 0.04802 0.04788 2.00609 D56 -2.32603 -0.00228 0.00000 0.05365 0.05349 -2.27254 D57 -0.32309 -0.00024 0.00000 0.04159 0.04131 -0.28177 D58 1.43356 0.01127 0.00000 0.07093 0.07116 1.50472 D59 -1.25877 0.00926 0.00000 0.05910 0.05934 -1.19943 D60 -0.55276 0.00376 0.00000 0.01104 0.01128 -0.54149 D61 3.03809 0.00176 0.00000 -0.00079 -0.00054 3.03756 D62 -2.77676 0.00170 0.00000 0.01123 0.01106 -2.76570 D63 0.81410 -0.00031 0.00000 -0.00061 -0.00076 0.81334 D64 0.66588 -0.00310 0.00000 -0.04759 -0.04758 0.61830 D65 -2.19160 -0.00617 0.00000 -0.04761 -0.04750 -2.23911 D66 -1.24806 -0.00655 0.00000 -0.08184 -0.08179 -1.32985 D67 2.17764 -0.00962 0.00000 -0.08187 -0.08171 2.09592 D68 2.82844 -0.00369 0.00000 -0.07130 -0.07154 2.75691 D69 -0.02904 -0.00676 0.00000 -0.07133 -0.07146 -0.10050 D70 -0.66127 -0.00024 0.00000 -0.06162 -0.06120 -0.72247 D71 1.24631 0.00291 0.00000 -0.06049 -0.06029 1.18602 D72 -2.93854 0.00228 0.00000 -0.06487 -0.06442 -3.00296 D73 -2.91736 0.00108 0.00000 -0.07833 -0.07817 -2.99553 D74 -1.00978 0.00423 0.00000 -0.07721 -0.07726 -1.08704 D75 1.08856 0.00360 0.00000 -0.08158 -0.08138 1.00717 D76 1.36241 -0.00064 0.00000 -0.08374 -0.08365 1.27876 D77 -3.01320 0.00251 0.00000 -0.08262 -0.08274 -3.09593 D78 -0.91486 0.00188 0.00000 -0.08699 -0.08687 -1.00172 D79 0.33792 0.00107 0.00000 0.00374 0.00381 0.34172 D80 -2.74907 -0.00090 0.00000 -0.00462 -0.00455 -2.75362 D81 -0.65293 0.00153 0.00000 0.02618 0.02635 -0.62658 D82 2.23028 0.00406 0.00000 0.02660 0.02669 2.25697 D83 -0.13643 -0.00040 0.00000 -0.00632 -0.00604 -0.14247 D84 2.82748 0.00056 0.00000 -0.00459 -0.00434 2.82314 D85 -2.82319 -0.00206 0.00000 -0.01579 -0.01560 -2.83880 D86 0.14072 -0.00110 0.00000 -0.01406 -0.01391 0.12681 Item Value Threshold Converged? Maximum Force 0.030029 0.000450 NO RMS Force 0.004434 0.000300 NO Maximum Displacement 0.213656 0.001800 NO RMS Displacement 0.047255 0.001200 NO Predicted change in Energy=-1.417507D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.007081 0.825280 2.517547 2 6 0 1.421111 0.039938 3.340209 3 6 0 1.388621 2.622692 3.508600 4 6 0 0.215857 2.370323 2.456207 5 1 0 0.037543 0.206584 1.622612 6 1 0 0.578206 2.779984 1.514641 7 1 0 1.564761 3.689953 3.681614 8 1 0 1.186132 -1.004796 3.151709 9 6 0 1.014339 1.907641 4.837183 10 1 0 1.186651 2.496277 5.742834 11 1 0 -0.057919 1.753143 4.831226 12 6 0 1.651681 0.524209 4.794404 13 1 0 2.737175 0.663202 4.847651 14 1 0 1.366396 -0.153965 5.603735 15 6 0 -1.269057 0.619106 3.284012 16 6 0 -1.227496 2.786428 2.695942 17 8 0 -1.820017 1.884147 3.592543 18 8 0 -1.902323 3.537076 2.051589 19 8 0 -1.834690 -0.392727 3.583760 20 6 0 2.526218 2.026922 2.706794 21 1 0 3.047907 2.657250 1.991391 22 6 0 2.485430 0.696267 2.537122 23 1 0 3.048739 0.173475 1.768661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.814667 0.000000 3 C 2.474173 2.588442 0.000000 4 C 1.560290 2.768535 1.595806 0.000000 5 H 1.088403 2.211825 3.349618 2.325606 0.000000 6 H 2.269993 3.398681 2.158097 1.088882 2.631798 7 H 3.462336 3.668760 1.095447 2.250020 4.325014 8 H 2.267488 1.087298 3.650623 3.580025 2.263810 9 C 2.750779 2.427902 1.554516 2.553565 3.765793 10 H 3.819175 3.444006 2.246904 3.429319 4.851739 11 H 2.493645 2.710301 2.144279 2.469125 3.563167 12 C 2.824789 1.549956 2.475101 3.307097 3.573037 13 H 3.592919 2.095916 2.729699 3.871732 4.230530 14 H 3.511583 2.272475 3.478493 4.195558 4.212504 15 C 1.502832 2.752380 3.335874 2.440695 2.153516 16 C 2.324242 3.869548 2.744320 1.521146 3.067239 17 O 2.369620 3.737605 3.293608 2.381682 3.185180 18 O 3.349146 4.993569 3.713394 2.451881 3.878051 19 O 2.452034 3.293441 4.414537 3.620851 2.776784 20 C 2.797465 2.360208 1.513923 2.349146 3.268422 21 H 3.588813 3.363941 2.248633 2.884248 3.899237 22 C 2.481782 1.486099 2.420304 2.821342 2.658621 23 H 3.199588 2.266444 3.432498 3.650216 3.014917 6 7 8 9 10 6 H 0.000000 7 H 2.548942 0.000000 8 H 4.168228 4.739708 0.000000 9 C 3.462727 2.194297 3.369366 0.000000 10 H 4.281158 2.411734 4.355622 1.093795 0.000000 11 H 3.529701 2.775956 3.460444 1.083347 1.712376 12 C 4.122828 3.356753 2.291952 1.523784 2.237146 13 H 4.500096 3.448974 2.839749 2.125301 2.562351 14 H 5.094113 4.302279 2.601700 2.227502 2.659970 15 C 3.348499 4.197465 2.946610 3.047386 3.949694 16 C 2.157793 3.095901 4.517377 3.222267 3.898185 17 O 3.297222 3.837394 4.192524 3.095684 3.746800 18 O 2.648495 3.834192 5.601555 4.349887 4.924462 19 O 4.491037 5.313579 3.112340 3.870366 4.704939 20 C 2.404804 2.154147 3.344413 2.615065 3.351459 21 H 2.518289 2.474481 4.268855 3.577129 4.190885 22 C 3.004138 3.334614 2.226995 2.986941 3.899160 23 H 3.600270 4.269332 2.602009 4.069637 4.965564 11 12 13 14 15 11 H 0.000000 12 C 2.105793 0.000000 13 H 3.000132 1.095652 0.000000 14 H 2.502500 1.093766 1.765917 0.000000 15 C 2.268649 3.289528 4.300791 3.595047 0.000000 16 C 2.644811 4.220288 4.985635 4.881542 2.246072 17 O 2.157890 3.917472 4.882008 4.283926 1.413887 18 O 3.782939 5.406602 6.132052 6.076681 3.230239 19 O 3.052515 3.802790 4.859461 3.792659 1.197328 20 C 3.356476 2.716814 2.547058 3.807063 4.088917 21 H 4.304443 3.788957 3.497285 4.876417 4.945815 22 C 3.584483 2.412481 2.324438 3.373314 3.828834 23 H 4.639609 3.351105 3.133222 4.200629 4.597634 16 17 18 19 20 16 C 0.000000 17 O 1.403241 0.000000 18 O 1.197521 2.261302 0.000000 19 O 3.356178 2.276938 4.218468 0.000000 20 C 3.829796 4.437871 4.724600 5.063723 0.000000 21 H 4.334991 5.182477 5.028171 5.973086 1.086864 22 C 4.263779 4.589318 5.249601 4.576548 1.342049 23 H 5.096425 5.473365 5.992235 5.240520 2.142051 21 22 23 21 H 0.000000 22 C 2.111790 0.000000 23 H 2.493741 1.086812 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 6 0 0.140526 0.380500 -0.916529 2 6 0 -1.539709 0.956654 -0.545217 3 6 0 -0.883643 -1.251124 0.636021 4 6 0 0.341465 -1.067011 -0.369866 5 1 0 0.099801 0.589837 -1.983834 6 1 0 0.251368 -1.880268 -1.088309 7 1 0 -0.810095 -2.181607 1.209429 8 1 0 -1.548933 1.878984 -1.120927 9 6 0 -0.921816 -0.023193 1.588516 10 1 0 -1.083862 -0.262019 2.643547 11 1 0 0.063061 0.427904 1.575462 12 6 0 -1.872315 0.993497 0.968183 13 1 0 -2.881376 0.569480 1.017757 14 1 0 -1.902186 1.972505 1.454983 15 6 0 1.182058 1.220211 -0.231985 16 6 0 1.784779 -0.919786 0.087359 17 8 0 1.977314 0.379736 0.580572 18 8 0 2.722245 -1.618555 -0.171358 19 8 0 1.417705 2.389972 -0.330602 20 6 0 -1.989830 -1.355184 -0.392320 21 1 0 -2.212748 -2.327468 -0.823880 22 6 0 -2.259563 -0.231067 -1.074009 23 1 0 -2.804836 -0.217563 -2.014038 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3417870 0.8310813 0.6627078 Standard basis: 6-31G(d,p) (6D, 7F) There are 245 symmetry adapted cartesian basis functions of A symmetry. There are 245 symmetry adapted basis functions of A symmetry. 245 basis functions, 434 primitive gaussians, 245 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 827.9116699670 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 245 RedAO= T EigKep= 1.03D-03 NBF= 245 NBsUse= 245 1.00D-06 EigRej= -1.00D+00 NBFU= 245 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\final project\Dielsalder_react_prod_exo_Qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999718 -0.018133 -0.008580 0.012682 Ang= -2.72 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.699002396 A.U. after 13 cycles NFock= 13 Conv=0.65D-08 -V/T= 2.0091 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 6 0.031971422 -0.020292036 0.026318486 2 6 -0.030793523 0.017403178 -0.019073150 3 6 -0.006232190 0.016113085 -0.002869498 4 6 0.003407140 -0.014940200 0.003531696 5 1 -0.006512808 0.009210209 -0.006424797 6 1 -0.008694621 -0.002435128 -0.004187398 7 1 -0.004668763 0.000034425 -0.002969457 8 1 0.009261757 -0.003436956 0.005364180 9 6 -0.000262676 -0.004609048 0.002082611 10 1 0.011058819 -0.000498589 -0.001975441 11 1 -0.002467430 0.004413527 0.006069238 12 6 0.003947297 0.001885521 0.000463148 13 1 -0.000930379 -0.004989446 0.008240591 14 1 -0.007838313 0.000090066 -0.003749119 15 6 -0.005734158 0.003005601 -0.002850370 16 6 -0.000666584 -0.004216181 -0.008892355 17 8 -0.003063779 -0.005871096 -0.006325858 18 8 0.004093835 0.011156900 0.008603488 19 8 0.003405143 -0.000460872 0.003225917 20 6 -0.000681039 -0.002806076 -0.006045389 21 1 0.007116063 0.002833120 0.007547613 22 6 0.001914283 -0.001091059 -0.008177906 23 1 0.002370503 -0.000498943 0.002093771 ------------------------------------------------------------------- Cartesian Forces: Max 0.031971422 RMS 0.009195353 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021319554 RMS 0.003274668 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 --- -0.00623 0.00363 0.00426 0.00996 0.01254 Eigenvalues --- 0.01459 0.01692 0.02068 0.02281 0.02518 Eigenvalues --- 0.02755 0.03286 0.03452 0.03733 0.03972 Eigenvalues --- 0.04033 0.04093 0.04308 0.04468 0.04595 Eigenvalues --- 0.04743 0.05182 0.06154 0.06790 0.06986 Eigenvalues --- 0.07360 0.07865 0.08150 0.08508 0.09349 Eigenvalues --- 0.09587 0.10363 0.10717 0.12037 0.12559 Eigenvalues --- 0.14281 0.15899 0.18348 0.18911 0.21605 Eigenvalues --- 0.21879 0.22344 0.22917 0.24437 0.25760 Eigenvalues --- 0.26626 0.28181 0.28481 0.28901 0.29082 Eigenvalues --- 0.29091 0.29286 0.29449 0.29519 0.29895 Eigenvalues --- 0.30939 0.31214 0.33472 0.34558 0.34674 Eigenvalues --- 0.51219 0.81126 0.826521000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R1 D78 D75 D77 D74 1 0.22782 -0.20846 -0.20826 -0.20002 -0.19982 D49 D50 D27 D26 D72 1 0.19836 0.19715 0.18362 0.17015 -0.16804 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.60564 0.22782 -0.02054 -0.00623 2 R2 -0.01591 -0.00982 -0.01623 0.00363 3 R3 0.00404 -0.00215 0.02163 0.00426 4 R4 0.00062 -0.01103 0.00566 0.00996 5 R5 0.00382 0.00088 0.00718 0.01254 6 R6 0.00039 0.01733 0.00151 0.01459 7 R7 0.01146 -0.00399 -0.01085 0.01692 8 R8 0.33496 0.13105 0.00002 0.02068 9 R9 0.00281 -0.00550 -0.00530 0.02281 10 R10 -0.00726 0.00226 -0.00085 0.02518 11 R11 -0.00332 0.00300 -0.00083 0.02755 12 R12 0.00398 0.00206 -0.00166 0.03286 13 R13 -0.00386 -0.00539 0.00016 0.03452 14 R14 0.00314 0.00061 0.00402 0.03733 15 R15 0.00462 0.00180 0.00153 0.03972 16 R16 0.00014 -0.01737 -0.00201 0.04033 17 R17 0.00291 0.00025 -0.00221 0.04093 18 R18 0.00333 -0.00121 -0.00048 0.04308 19 R19 0.00533 0.00195 0.00125 0.04468 20 R20 0.00280 0.00184 -0.00075 0.04595 21 R21 0.00378 0.01205 0.00089 0.04743 22 R22 0.00277 0.00088 0.00004 0.05182 23 R23 0.00078 0.00047 -0.00035 0.06154 24 R24 0.00881 0.01032 -0.00133 0.06790 25 R25 0.00078 0.00037 0.00154 0.06986 26 A1 0.08508 0.02783 -0.00210 0.07360 27 A2 0.00064 -0.02281 0.00122 0.07865 28 A3 -0.07882 -0.03321 -0.00334 0.08150 29 A4 -0.00335 -0.01594 0.00277 0.08508 30 A5 -0.00080 0.01287 0.00028 0.09349 31 A6 -0.01033 0.02450 -0.00111 0.09587 32 A7 0.10328 0.01871 -0.00308 0.10363 33 A8 -0.01988 0.00816 0.00247 0.10717 34 A9 -0.08448 -0.05046 0.00642 0.12037 35 A10 -0.01445 -0.00706 0.00108 0.12559 36 A11 -0.00622 0.03636 0.00207 0.14281 37 A12 0.00889 -0.01253 -0.00107 0.15899 38 A13 -0.20809 -0.02325 -0.00049 0.18348 39 A14 0.14656 -0.02079 -0.00722 0.18911 40 A15 0.05856 0.02360 -0.00261 0.21605 41 A16 -0.00924 0.00871 0.00098 0.21879 42 A17 -0.00318 -0.01888 -0.00043 0.22344 43 A18 0.00859 0.02895 -0.00018 0.22917 44 A19 -0.19146 -0.05575 0.00151 0.24437 45 A20 -0.01795 -0.01894 -0.00194 0.25760 46 A21 0.02215 0.00365 -0.00596 0.26626 47 A22 0.14525 0.05325 -0.00249 0.28181 48 A23 0.01754 0.02437 -0.00135 0.28481 49 A24 -0.00684 -0.01769 -0.00042 0.28901 50 A25 -0.00821 0.03466 -0.00143 0.29082 51 A26 0.00368 -0.01644 0.00081 0.29091 52 A27 0.00459 -0.03606 -0.00208 0.29286 53 A28 0.00425 -0.00795 -0.00375 0.29449 54 A29 -0.00612 0.03039 -0.00173 0.29519 55 A30 0.00344 -0.01003 -0.00126 0.29895 56 A31 0.01005 -0.01585 0.00683 0.30939 57 A32 0.00778 -0.02006 0.00313 0.31214 58 A33 -0.01165 0.02724 0.00158 0.33472 59 A34 0.00615 -0.01565 0.00040 0.34558 60 A35 -0.00915 0.02728 0.00002 0.34674 61 A36 -0.00002 -0.01120 0.00262 0.51219 62 A37 0.00090 -0.00362 0.00068 0.81126 63 A38 0.00446 0.00350 0.00030 0.82652 64 A39 -0.00515 0.00101 0.000001000.00000 65 A40 -0.00199 0.00211 0.000001000.00000 66 A41 0.00776 -0.00086 0.000001000.00000 67 A42 -0.00203 -0.00443 0.000001000.00000 68 A43 0.01240 -0.00567 0.000001000.00000 69 A44 0.00920 -0.00937 0.000001000.00000 70 A45 -0.01068 0.00903 0.000001000.00000 71 A46 0.01315 -0.00054 0.000001000.00000 72 A47 0.00151 -0.01457 0.000001000.00000 73 A48 -0.00346 0.01285 0.000001000.00000 74 A49 0.00393 -0.00076 0.000001000.00000 75 D1 0.00364 -0.09134 0.000001000.00000 76 D2 -0.04006 -0.10055 0.000001000.00000 77 D3 -0.00052 -0.06260 0.000001000.00000 78 D4 0.03477 -0.11040 0.000001000.00000 79 D5 -0.00893 -0.11961 0.000001000.00000 80 D6 0.03062 -0.08166 0.000001000.00000 81 D7 -0.00107 -0.10460 0.000001000.00000 82 D8 -0.04477 -0.11380 0.000001000.00000 83 D9 -0.00522 -0.07585 0.000001000.00000 84 D10 0.03113 0.06649 0.000001000.00000 85 D11 0.07218 0.08504 0.000001000.00000 86 D12 0.07066 0.05820 0.000001000.00000 87 D13 -0.03592 0.08455 0.000001000.00000 88 D14 0.00513 0.10310 0.000001000.00000 89 D15 0.00362 0.07626 0.000001000.00000 90 D16 -0.01732 0.04952 0.000001000.00000 91 D17 0.02373 0.06807 0.000001000.00000 92 D18 0.02222 0.04123 0.000001000.00000 93 D19 0.05730 -0.02697 0.000001000.00000 94 D20 0.06200 -0.00655 0.000001000.00000 95 D21 -0.00177 -0.05034 0.000001000.00000 96 D22 0.00293 -0.02991 0.000001000.00000 97 D23 0.01128 -0.05872 0.000001000.00000 98 D24 0.01599 -0.03830 0.000001000.00000 99 D25 0.07422 0.13979 0.000001000.00000 100 D26 0.06095 0.17015 0.000001000.00000 101 D27 0.06180 0.18362 0.000001000.00000 102 D28 -0.04162 0.11204 0.000001000.00000 103 D29 -0.05489 0.14240 0.000001000.00000 104 D30 -0.05404 0.15587 0.000001000.00000 105 D31 -0.02746 0.07758 0.000001000.00000 106 D32 -0.04073 0.10793 0.000001000.00000 107 D33 -0.03988 0.12141 0.000001000.00000 108 D34 -0.05531 0.01291 0.000001000.00000 109 D35 -0.06791 0.02837 0.000001000.00000 110 D36 0.01310 0.01434 0.000001000.00000 111 D37 0.00050 0.02980 0.000001000.00000 112 D38 -0.00527 0.02626 0.000001000.00000 113 D39 -0.01787 0.04173 0.000001000.00000 114 D40 -0.00148 -0.04810 0.000001000.00000 115 D41 0.04442 -0.02421 0.000001000.00000 116 D42 -0.11341 -0.07516 0.000001000.00000 117 D43 -0.04689 -0.06655 0.000001000.00000 118 D44 -0.00099 -0.04266 0.000001000.00000 119 D45 -0.15882 -0.09361 0.000001000.00000 120 D46 0.04540 -0.03068 0.000001000.00000 121 D47 0.09130 -0.00679 0.000001000.00000 122 D48 -0.06653 -0.05774 0.000001000.00000 123 D49 0.11577 0.19836 0.000001000.00000 124 D50 0.11884 0.19715 0.000001000.00000 125 D51 0.12676 0.16047 0.000001000.00000 126 D52 -0.05187 0.16112 0.000001000.00000 127 D53 -0.04880 0.15991 0.000001000.00000 128 D54 -0.04088 0.12323 0.000001000.00000 129 D55 -0.05752 0.16735 0.000001000.00000 130 D56 -0.05445 0.16614 0.000001000.00000 131 D57 -0.04653 0.12946 0.000001000.00000 132 D58 -0.16910 -0.05628 0.000001000.00000 133 D59 -0.19940 -0.05422 0.000001000.00000 134 D60 0.03687 -0.03511 0.000001000.00000 135 D61 0.00657 -0.03305 0.000001000.00000 136 D62 0.04549 -0.05468 0.000001000.00000 137 D63 0.01519 -0.05262 0.000001000.00000 138 D64 -0.04206 -0.02487 0.000001000.00000 139 D65 -0.05629 -0.01159 0.000001000.00000 140 D66 0.17620 0.03291 0.000001000.00000 141 D67 0.16196 0.04620 0.000001000.00000 142 D68 -0.05353 -0.05166 0.000001000.00000 143 D69 -0.06776 -0.03838 0.000001000.00000 144 D70 0.04395 -0.12462 0.000001000.00000 145 D71 0.05919 -0.15960 0.000001000.00000 146 D72 0.05785 -0.16804 0.000001000.00000 147 D73 0.05619 -0.16484 0.000001000.00000 148 D74 0.07143 -0.19982 0.000001000.00000 149 D75 0.07009 -0.20826 0.000001000.00000 150 D76 0.05194 -0.16504 0.000001000.00000 151 D77 0.06718 -0.20002 0.000001000.00000 152 D78 0.06583 -0.20846 0.000001000.00000 153 D79 -0.02365 0.03419 0.000001000.00000 154 D80 -0.02817 0.01584 0.000001000.00000 155 D81 0.04685 -0.00512 0.000001000.00000 156 D82 0.06165 -0.01661 0.000001000.00000 157 D83 0.01134 -0.01301 0.000001000.00000 158 D84 0.02317 -0.02704 0.000001000.00000 159 D85 -0.01832 -0.00861 0.000001000.00000 160 D86 -0.00648 -0.02264 0.000001000.00000 RFO step: Lambda0=1.766107388D-02 Lambda=-2.91654708D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.748 Iteration 1 RMS(Cart)= 0.07693396 RMS(Int)= 0.00341423 Iteration 2 RMS(Cart)= 0.00385480 RMS(Int)= 0.00125485 Iteration 3 RMS(Cart)= 0.00000760 RMS(Int)= 0.00125484 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00125484 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.42922 -0.02132 0.00000 -0.14890 -0.14912 3.28010 R2 2.94852 -0.00127 0.00000 0.01148 0.01099 2.95951 R3 2.05678 -0.00014 0.00000 0.00312 0.00312 2.05991 R4 2.83994 0.00131 0.00000 0.01329 0.01330 2.85324 R5 2.05470 0.00037 0.00000 0.00445 0.00445 2.05915 R6 2.92899 0.00423 0.00000 0.04039 0.04146 2.97045 R7 2.80832 0.00583 0.00000 0.03280 0.03240 2.84072 R8 3.01564 -0.00120 0.00000 0.07328 0.07324 3.08887 R9 2.07010 -0.00119 0.00000 -0.00855 -0.00855 2.06155 R10 2.93761 0.00370 0.00000 0.01937 0.01834 2.95594 R11 2.86090 0.00518 0.00000 0.02620 0.02581 2.88671 R12 2.05769 -0.00019 0.00000 0.00365 0.00365 2.06134 R13 2.87455 -0.00168 0.00000 -0.00341 -0.00397 2.87058 R14 2.06697 -0.00016 0.00000 -0.00009 -0.00009 2.06688 R15 2.04723 0.00177 0.00000 -0.00415 -0.00415 2.04308 R16 2.87953 -0.00286 0.00000 -0.02421 -0.02257 2.85696 R17 2.07048 -0.00115 0.00000 -0.00383 -0.00383 2.06665 R18 2.06692 -0.00079 0.00000 -0.00112 -0.00112 2.06580 R19 2.67186 -0.00112 0.00000 -0.01674 -0.01610 2.65576 R20 2.26262 -0.00041 0.00000 0.00057 0.00057 2.26319 R21 2.65174 0.00222 0.00000 0.01746 0.01817 2.66991 R22 2.26299 0.00005 0.00000 -0.00045 -0.00045 2.26254 R23 2.05388 0.00009 0.00000 0.00056 0.00056 2.05444 R24 2.53610 0.00213 0.00000 0.00384 0.00298 2.53908 R25 2.05378 -0.00001 0.00000 -0.00077 -0.00077 2.05301 A1 1.91995 0.00423 0.00000 0.05667 0.05554 1.97549 A2 1.67593 0.00381 0.00000 0.05158 0.05485 1.73078 A3 1.95099 -0.00180 0.00000 -0.01716 -0.01615 1.93484 A4 2.12565 -0.00501 0.00000 -0.08579 -0.08637 2.03928 A5 1.84369 -0.00112 0.00000 0.00080 -0.00115 1.84255 A6 1.94458 0.00038 0.00000 0.00036 -0.00208 1.94250 A7 1.74045 0.00260 0.00000 0.05215 0.05365 1.79410 A8 1.98890 -0.00158 0.00000 0.03307 0.03120 2.02010 A9 1.69305 0.00415 0.00000 0.01364 0.01417 1.70721 A10 2.08865 -0.00293 0.00000 -0.06153 -0.06176 2.02689 A11 2.07767 -0.00077 0.00000 0.02548 0.02154 2.09921 A12 1.83639 0.00002 0.00000 -0.03517 -0.03552 1.80088 A13 1.95670 0.00283 0.00000 0.01276 0.01389 1.97060 A14 1.89014 -0.00351 0.00000 -0.04742 -0.04938 1.84075 A15 1.71198 0.00151 0.00000 0.03056 0.03107 1.74306 A16 1.93037 0.00048 0.00000 0.01200 0.01341 1.94378 A17 1.92434 -0.00024 0.00000 -0.01812 -0.01926 1.90508 A18 2.04042 -0.00086 0.00000 0.01127 0.01154 2.05196 A19 1.80186 -0.00028 0.00000 -0.03955 -0.04077 1.76109 A20 2.03876 -0.00107 0.00000 -0.03445 -0.03162 2.00714 A21 1.70895 0.00362 0.00000 0.03649 0.03439 1.74334 A22 1.84025 0.00355 0.00000 0.08313 0.08231 1.92256 A23 2.15331 -0.00377 0.00000 -0.01006 -0.00797 2.14535 A24 1.92743 -0.00231 0.00000 -0.04759 -0.04733 1.88010 A25 2.00664 -0.00014 0.00000 0.03593 0.03724 2.04388 A26 1.87466 -0.00089 0.00000 -0.02531 -0.02672 1.84794 A27 1.86807 0.00107 0.00000 -0.03670 -0.03823 1.82984 A28 1.81030 0.00085 0.00000 0.00025 0.00061 1.81092 A29 2.03303 -0.00100 0.00000 0.03086 0.03175 2.06478 A30 1.85913 0.00005 0.00000 -0.01144 -0.01289 1.84624 A31 1.82119 0.00054 0.00000 -0.00727 -0.00947 1.81171 A32 1.80556 0.00121 0.00000 -0.01500 -0.01543 1.79013 A33 2.05071 -0.00106 0.00000 0.01673 0.01822 2.06893 A34 1.87323 0.00015 0.00000 -0.00501 -0.00356 1.86967 A35 2.01868 -0.00001 0.00000 0.02210 0.02154 2.04022 A36 1.87665 -0.00061 0.00000 -0.01680 -0.01694 1.85971 A37 1.89594 -0.00007 0.00000 0.00621 0.00459 1.90053 A38 2.27152 -0.00131 0.00000 -0.01048 -0.00999 2.26152 A39 2.11460 0.00144 0.00000 0.00596 0.00646 2.12106 A40 1.90230 -0.00204 0.00000 0.00840 0.00558 1.90788 A41 2.24129 0.00110 0.00000 0.00681 0.00775 2.24904 A42 2.10471 0.00164 0.00000 -0.00622 -0.00494 2.09977 A43 1.84558 0.00186 0.00000 0.02509 0.02432 1.86989 A44 2.07266 0.00044 0.00000 -0.00240 -0.00335 2.06932 A45 2.02007 -0.00037 0.00000 0.01218 0.01175 2.03181 A46 2.10180 0.00112 0.00000 0.01937 0.01831 2.12011 A47 1.97289 -0.00150 0.00000 -0.03079 -0.03057 1.94231 A48 2.14226 0.00101 0.00000 0.02037 0.02012 2.16238 A49 2.15387 0.00069 0.00000 0.01304 0.01297 2.16684 D1 -2.99183 -0.00076 0.00000 -0.11770 -0.11884 -3.11067 D2 1.04457 0.00193 0.00000 -0.09753 -0.10008 0.94449 D3 -0.87738 0.00022 0.00000 -0.07446 -0.07651 -0.95389 D4 -0.77481 -0.00271 0.00000 -0.16476 -0.16259 -0.93740 D5 -3.02160 -0.00002 0.00000 -0.14459 -0.14383 3.11776 D6 1.33965 -0.00173 0.00000 -0.12152 -0.12026 1.21938 D7 1.24889 -0.00095 0.00000 -0.14414 -0.14291 1.10598 D8 -0.99790 0.00174 0.00000 -0.12396 -0.12415 -1.12205 D9 -2.91985 0.00003 0.00000 -0.10090 -0.10058 -3.02043 D10 -0.27012 0.00051 0.00000 0.08917 0.08994 -0.18018 D11 1.73999 0.00415 0.00000 0.14747 0.14785 1.88783 D12 -2.48854 0.00325 0.00000 0.09942 0.09985 -2.38869 D13 -2.20601 -0.00482 0.00000 0.02868 0.03150 -2.17452 D14 -0.19591 -0.00119 0.00000 0.08698 0.08941 -0.10650 D15 1.85875 -0.00208 0.00000 0.03893 0.04141 1.90016 D16 1.83819 -0.00001 0.00000 0.09990 0.10097 1.93916 D17 -2.43489 0.00363 0.00000 0.15821 0.15888 -2.27601 D18 -0.38023 0.00273 0.00000 0.11016 0.11088 -0.26935 D19 2.13884 0.00090 0.00000 -0.02146 -0.02288 2.11596 D20 -1.05454 0.00226 0.00000 0.01742 0.01551 -1.03902 D21 0.05088 -0.00252 0.00000 -0.08104 -0.08040 -0.02952 D22 3.14069 -0.00116 0.00000 -0.04216 -0.04201 3.09868 D23 -2.29170 0.00473 0.00000 0.03151 0.03316 -2.25854 D24 0.79811 0.00609 0.00000 0.07040 0.07155 0.86966 D25 -0.42469 -0.00377 0.00000 0.07909 0.08046 -0.34423 D26 -2.38233 -0.00459 0.00000 0.09281 0.09324 -2.28910 D27 1.83677 -0.00412 0.00000 0.11546 0.11580 1.95258 D28 -2.47997 -0.00369 0.00000 0.02626 0.02929 -2.45068 D29 1.84556 -0.00451 0.00000 0.03998 0.04207 1.88763 D30 -0.21851 -0.00404 0.00000 0.06263 0.06463 -0.15388 D31 1.40826 0.00044 0.00000 0.08950 0.08964 1.49790 D32 -0.54939 -0.00038 0.00000 0.10322 0.10242 -0.44697 D33 -2.61347 0.00009 0.00000 0.12587 0.12499 -2.48848 D34 1.12257 -0.00155 0.00000 0.01009 0.00862 1.13119 D35 -1.84438 -0.00286 0.00000 -0.00674 -0.00828 -1.85265 D36 2.95929 0.00383 0.00000 0.08690 0.08852 3.04780 D37 -0.00766 0.00251 0.00000 0.07006 0.07162 0.06396 D38 -0.92326 -0.00139 0.00000 -0.02065 -0.01977 -0.94304 D39 2.39297 -0.00270 0.00000 -0.03748 -0.03667 2.35631 D40 -3.00846 -0.00091 0.00000 -0.08070 -0.07906 -3.08752 D41 1.12671 -0.00120 0.00000 -0.06078 -0.05945 1.06726 D42 -1.10729 0.00174 0.00000 -0.06921 -0.06995 -1.17724 D43 -0.87390 -0.00089 0.00000 -0.09002 -0.08730 -0.96119 D44 -3.02191 -0.00118 0.00000 -0.07011 -0.06769 -3.08960 D45 1.02727 0.00177 0.00000 -0.07853 -0.07819 0.94908 D46 1.25366 -0.00244 0.00000 -0.08052 -0.07888 1.17477 D47 -0.89436 -0.00272 0.00000 -0.06061 -0.05928 -0.95364 D48 -3.12836 0.00022 0.00000 -0.06903 -0.06978 3.08505 D49 -2.36575 -0.00471 0.00000 0.10852 0.10788 -2.25787 D50 -0.36119 -0.00432 0.00000 0.11234 0.11128 -0.24991 D51 1.62958 -0.00417 0.00000 0.06952 0.06806 1.69764 D52 -0.21519 -0.00321 0.00000 0.10055 0.10088 -0.11430 D53 1.78937 -0.00281 0.00000 0.10437 0.10428 1.89365 D54 -2.50304 -0.00267 0.00000 0.06155 0.06106 -2.44198 D55 2.00609 -0.00383 0.00000 0.09571 0.09609 2.10218 D56 -2.27254 -0.00344 0.00000 0.09953 0.09949 -2.17305 D57 -0.28177 -0.00329 0.00000 0.05671 0.05627 -0.22550 D58 1.50472 0.00818 0.00000 0.09208 0.09312 1.59784 D59 -1.19943 0.00514 0.00000 0.01938 0.02061 -1.17882 D60 -0.54149 0.00434 0.00000 0.06918 0.06939 -0.47209 D61 3.03756 0.00130 0.00000 -0.00352 -0.00312 3.03444 D62 -2.76570 0.00461 0.00000 0.05936 0.05853 -2.70717 D63 0.81334 0.00157 0.00000 -0.01334 -0.01398 0.79936 D64 0.61830 -0.00369 0.00000 -0.11994 -0.12069 0.49761 D65 -2.23911 -0.00665 0.00000 -0.15466 -0.15575 -2.39485 D66 -1.32985 -0.00456 0.00000 -0.09360 -0.09190 -1.42175 D67 2.09592 -0.00751 0.00000 -0.12833 -0.12695 1.96897 D68 2.75691 -0.00392 0.00000 -0.15903 -0.15789 2.59902 D69 -0.10050 -0.00688 0.00000 -0.19376 -0.19294 -0.29345 D70 -0.72247 0.00253 0.00000 -0.07817 -0.07654 -0.79902 D71 1.18602 0.00417 0.00000 -0.09985 -0.09890 1.08712 D72 -3.00296 0.00350 0.00000 -0.11093 -0.10958 -3.11253 D73 -2.99553 0.00258 0.00000 -0.11996 -0.11942 -3.11495 D74 -1.08704 0.00421 0.00000 -0.14164 -0.14178 -1.22881 D75 1.00717 0.00355 0.00000 -0.15273 -0.15245 0.85472 D76 1.27876 0.00204 0.00000 -0.12970 -0.12901 1.14975 D77 -3.09593 0.00368 0.00000 -0.15139 -0.15137 3.03588 D78 -1.00172 0.00301 0.00000 -0.16247 -0.16205 -1.16377 D79 0.34172 0.00045 0.00000 0.00773 0.00707 0.34879 D80 -2.75362 -0.00068 0.00000 -0.02641 -0.02707 -2.78070 D81 -0.62658 0.00266 0.00000 0.07573 0.07669 -0.54989 D82 2.25697 0.00531 0.00000 0.10951 0.11048 2.36745 D83 -0.14247 0.00125 0.00000 0.01716 0.01800 -0.12447 D84 2.82314 0.00261 0.00000 0.03492 0.03575 2.85889 D85 -2.83880 -0.00166 0.00000 -0.05097 -0.05092 -2.88972 D86 0.12681 -0.00030 0.00000 -0.03321 -0.03317 0.09364 Item Value Threshold Converged? Maximum Force 0.021320 0.000450 NO RMS Force 0.003275 0.000300 NO Maximum Displacement 0.411834 0.001800 NO RMS Displacement 0.076912 0.001200 NO Predicted change in Energy=-8.220773D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.047093 0.827798 2.514982 2 6 0 1.360238 0.054774 3.346203 3 6 0 1.428826 2.624582 3.492347 4 6 0 0.185933 2.386685 2.457741 5 1 0 0.103387 0.293480 1.566533 6 1 0 0.431918 2.791840 1.475287 7 1 0 1.660184 3.680054 3.642581 8 1 0 1.112647 -1.002691 3.257807 9 6 0 0.994776 1.940147 4.830229 10 1 0 1.077601 2.535214 5.744185 11 1 0 -0.066743 1.756977 4.737986 12 6 0 1.651176 0.578587 4.799418 13 1 0 2.732272 0.742638 4.781224 14 1 0 1.451179 -0.086043 5.643987 15 6 0 -1.263419 0.563129 3.216563 16 6 0 -1.243628 2.787800 2.778616 17 8 0 -1.838916 1.791412 3.584226 18 8 0 -1.918153 3.635934 2.269522 19 8 0 -1.806256 -0.478171 3.451811 20 6 0 2.558952 1.971829 2.698476 21 1 0 3.148870 2.591970 2.028148 22 6 0 2.485599 0.639691 2.539246 23 1 0 3.058810 0.080773 1.804867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.735755 0.000000 3 C 2.468372 2.574874 0.000000 4 C 1.566104 2.757928 1.634561 0.000000 5 H 1.090055 2.191775 3.301452 2.276526 0.000000 6 H 2.255330 3.442910 2.256176 1.090813 2.521520 7 H 3.465387 3.649720 1.090925 2.291303 4.266436 8 H 2.244524 1.089655 3.648574 3.603717 2.357768 9 C 2.737844 2.427040 1.564218 2.546041 3.762684 10 H 3.795388 3.461615 2.280816 3.408497 4.840169 11 H 2.412069 2.621227 2.130982 2.379054 3.496982 12 C 2.802470 1.571896 2.438026 3.301456 3.595620 13 H 3.514725 2.101171 2.627144 3.819072 4.176962 14 H 3.549259 2.303891 3.460859 4.226985 4.311173 15 C 1.509869 2.675594 3.402033 2.449854 2.159505 16 C 2.361582 3.817290 2.770932 1.519045 3.083055 17 O 2.372522 3.647896 3.373537 2.392348 3.176070 18 O 3.436286 4.973107 3.704106 2.454226 3.968982 19 O 2.453183 3.212766 4.482687 3.628277 2.792213 20 C 2.766209 2.351928 1.527581 2.421008 3.182444 21 H 3.601435 3.372512 2.259091 3.000948 3.843321 22 C 2.445872 1.503245 2.442328 2.889135 2.596338 23 H 3.183199 2.293805 3.460549 3.741243 2.972638 6 7 8 9 10 6 H 0.000000 7 H 2.644754 0.000000 8 H 4.247262 4.730322 0.000000 9 C 3.506825 2.209197 3.338667 0.000000 10 H 4.325072 2.463088 4.324358 1.093746 0.000000 11 H 3.459018 2.807208 3.346291 1.081149 1.711027 12 C 4.175515 3.310204 2.273108 1.511838 2.247212 13 H 4.518857 3.327806 2.826687 2.110763 2.622701 14 H 5.167123 4.269988 2.578508 2.230684 2.649639 15 C 3.297478 4.294667 2.845906 3.098313 3.969681 16 C 2.122766 3.158271 4.488817 3.152473 3.774454 17 O 3.256557 3.976692 4.077411 3.099106 3.704691 18 O 2.620331 3.832980 5.628437 4.232974 4.717988 19 O 4.428210 5.416958 2.971995 3.948934 4.759422 20 C 2.587060 2.148756 3.354462 2.644243 3.433387 21 H 2.779826 2.450817 4.310436 3.593974 4.254680 22 C 3.159329 3.338033 2.258040 3.026936 3.980842 23 H 3.789336 4.276467 2.659413 4.107350 5.046553 11 12 13 14 15 11 H 0.000000 12 C 2.084137 0.000000 13 H 2.977456 1.093624 0.000000 14 H 2.553752 1.093174 1.752791 0.000000 15 C 2.274211 3.316705 4.294873 3.699034 0.000000 16 C 2.507346 4.164631 4.899072 4.871479 2.267455 17 O 2.114934 3.889522 4.840299 4.311865 1.405365 18 O 3.612687 5.337401 6.025468 6.049176 3.281417 19 O 3.110633 3.858318 4.884256 3.945920 1.197631 20 C 3.331672 2.679391 2.424621 3.760058 4.106503 21 H 4.287261 3.738547 3.342605 4.809179 4.999682 22 C 3.549259 2.410056 2.257855 3.352034 3.810480 23 H 4.602384 3.346130 3.066495 4.165471 4.572441 16 17 18 19 20 16 C 0.000000 17 O 1.412857 0.000000 18 O 1.197285 2.266492 0.000000 19 O 3.381762 2.273677 4.282078 0.000000 20 C 3.889967 4.489804 4.795593 5.062120 0.000000 21 H 4.460447 5.285857 5.179077 6.000488 1.087160 22 C 4.310314 4.595637 5.333222 4.527959 1.343624 23 H 5.175631 5.484535 6.133941 5.166596 2.150462 21 22 23 21 H 0.000000 22 C 2.124275 0.000000 23 H 2.522712 1.086404 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 6 0 0.093033 0.443158 -0.884545 2 6 0 -1.473339 1.018982 -0.407314 3 6 0 -0.922387 -1.323672 0.508328 4 6 0 0.354356 -1.045309 -0.473625 5 1 0 0.038739 0.656784 -1.952083 6 1 0 0.355840 -1.758061 -1.299370 7 1 0 -0.903467 -2.317400 0.958064 8 1 0 -1.485806 2.036157 -0.797889 9 6 0 -0.862324 -0.203439 1.598396 10 1 0 -0.921539 -0.521167 2.643299 11 1 0 0.122813 0.234712 1.518316 12 6 0 -1.824869 0.858041 1.116295 13 1 0 -2.818128 0.401498 1.084389 14 1 0 -1.915558 1.758575 1.729356 15 6 0 1.186083 1.245008 -0.219727 16 6 0 1.779631 -0.928085 0.038574 17 8 0 1.991097 0.376776 0.537358 18 8 0 2.707491 -1.661504 -0.147611 19 8 0 1.415591 2.418894 -0.280049 20 6 0 -2.057075 -1.256937 -0.512227 21 1 0 -2.375514 -2.176785 -0.996370 22 6 0 -2.294812 -0.055121 -1.063994 23 1 0 -2.880604 0.096594 -1.966270 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3311744 0.8296933 0.6606292 Standard basis: 6-31G(d,p) (6D, 7F) There are 245 symmetry adapted cartesian basis functions of A symmetry. There are 245 symmetry adapted basis functions of A symmetry. 245 basis functions, 434 primitive gaussians, 245 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 826.9399765294 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 245 RedAO= T EigKep= 1.01D-03 NBF= 245 NBsUse= 245 1.00D-06 EigRej= -1.00D+00 NBFU= 245 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\final project\Dielsalder_react_prod_exo_Qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999312 -0.036296 -0.005897 0.004829 Ang= -4.25 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.701508637 A.U. after 13 cycles NFock= 13 Conv=0.97D-08 -V/T= 2.0093 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 6 0.019101436 -0.017151023 0.020317126 2 6 -0.017270038 0.016512005 -0.014622939 3 6 -0.012428988 0.015826660 -0.012391433 4 6 0.015670663 -0.018731235 0.010479074 5 1 -0.006445209 0.004523468 -0.002748062 6 1 0.000267992 -0.000936219 0.000642766 7 1 -0.005601084 0.003012752 -0.002181448 8 1 0.008261034 -0.001421855 0.000133009 9 6 -0.001220744 -0.003723855 -0.004575967 10 1 0.013341974 0.000942852 -0.002433564 11 1 -0.003158372 0.004535225 0.009695886 12 6 0.004839230 -0.001325980 -0.000573396 13 1 0.000009102 -0.005014629 0.010087342 14 1 -0.011045689 -0.001647570 -0.004089368 15 6 -0.002627489 0.002586606 -0.002249493 16 6 -0.003514636 -0.005954696 -0.005193235 17 8 -0.003592043 -0.001308422 -0.009391341 18 8 0.005229840 0.007538363 0.009115368 19 8 0.002157789 0.000081451 0.002751835 20 6 -0.005803529 -0.000667904 -0.007059142 21 1 0.005180360 0.001596942 0.006781780 22 6 -0.003505497 0.001389635 -0.004790833 23 1 0.002153899 -0.000662572 0.002296034 ------------------------------------------------------------------- Cartesian Forces: Max 0.020317126 RMS 0.008102448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019304782 RMS 0.003228881 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 --- -0.00035 0.00363 0.00635 0.01033 0.01267 Eigenvalues --- 0.01490 0.01688 0.02069 0.02281 0.02531 Eigenvalues --- 0.02758 0.03305 0.03480 0.03757 0.03948 Eigenvalues --- 0.04011 0.04095 0.04310 0.04519 0.04608 Eigenvalues --- 0.04754 0.05227 0.06240 0.06786 0.06982 Eigenvalues --- 0.07374 0.07874 0.08248 0.08586 0.09427 Eigenvalues --- 0.09908 0.10439 0.10810 0.12446 0.12778 Eigenvalues --- 0.14381 0.15827 0.18241 0.19028 0.21745 Eigenvalues --- 0.22005 0.22207 0.22955 0.24503 0.25658 Eigenvalues --- 0.26538 0.28456 0.28520 0.28902 0.29085 Eigenvalues --- 0.29164 0.29345 0.29456 0.29524 0.29938 Eigenvalues --- 0.30950 0.31246 0.33815 0.34564 0.34674 Eigenvalues --- 0.51225 0.81150 0.826841000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R1 D67 D69 D82 D65 1 0.37342 0.23163 0.18245 -0.18234 0.18195 D66 D30 D29 D58 D49 1 0.17429 0.16347 0.16112 -0.15880 0.14924 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.61437 0.37342 -0.03506 -0.00035 2 R2 -0.01179 -0.02691 0.00154 0.00363 3 R3 0.00344 -0.00570 0.00266 0.00635 4 R4 0.00017 -0.02057 0.00072 0.01033 5 R5 0.00317 -0.00356 -0.00312 0.01267 6 R6 -0.00157 -0.00243 -0.00124 0.01490 7 R7 0.00698 -0.02427 -0.00591 0.01688 8 R8 0.33212 0.09989 0.00008 0.02069 9 R9 0.00303 -0.00253 -0.00408 0.02281 10 R10 -0.00715 -0.00273 -0.00156 0.02531 11 R11 -0.00652 -0.00781 -0.00083 0.02758 12 R12 0.00336 -0.00187 -0.00048 0.03305 13 R13 -0.00381 -0.00878 -0.00108 0.03480 14 R14 0.00283 0.00028 0.00503 0.03757 15 R15 0.00440 0.00886 0.00100 0.03948 16 R16 0.00327 -0.01499 -0.00245 0.04011 17 R17 0.00284 0.00106 -0.00163 0.04095 18 R18 0.00306 -0.00300 0.00014 0.04310 19 R19 0.00540 0.01514 -0.00115 0.04519 20 R20 0.00248 0.00104 -0.00238 0.04608 21 R21 0.00228 0.00965 0.00157 0.04754 22 R22 0.00252 -0.00071 -0.00287 0.05227 23 R23 0.00066 0.00041 0.00479 0.06240 24 R24 0.00334 0.01399 0.00018 0.06786 25 R25 0.00075 0.00085 0.00147 0.06982 26 A1 0.08374 -0.00166 0.00066 0.07374 27 A2 -0.00275 -0.07258 0.00299 0.07874 28 A3 -0.07722 -0.02257 0.00220 0.08248 29 A4 0.00207 0.04028 -0.00286 0.08586 30 A5 -0.00245 0.01119 -0.00390 0.09427 31 A6 -0.00916 0.04103 0.00049 0.09908 32 A7 0.10094 -0.02256 -0.00322 0.10439 33 A8 -0.02599 -0.03160 -0.00290 0.10810 34 A9 -0.08420 -0.06923 -0.00317 0.12446 35 A10 -0.01041 0.04043 -0.01043 0.12778 36 A11 -0.00931 0.04352 -0.00373 0.14381 37 A12 0.01301 0.01750 0.00276 0.15827 38 A13 -0.20676 -0.01685 -0.00357 0.18241 39 A14 0.14320 0.00957 -0.00314 0.19028 40 A15 0.05835 -0.01017 -0.00452 0.21745 41 A16 -0.01181 0.00049 0.00188 0.22005 42 A17 -0.00207 -0.00408 -0.00123 0.22207 43 A18 0.01123 0.01877 0.00022 0.22955 44 A19 -0.18760 -0.03792 -0.00215 0.24503 45 A20 -0.00811 0.00904 0.00233 0.25658 46 A21 0.01701 -0.02578 0.00077 0.26538 47 A22 0.13865 0.00137 0.00045 0.28456 48 A23 0.01680 0.04190 0.00005 0.28520 49 A24 -0.00611 0.00656 0.00032 0.28902 50 A25 -0.00882 0.00822 -0.00090 0.29085 51 A26 0.00495 0.00064 0.00101 0.29164 52 A27 0.00564 -0.00763 -0.00017 0.29345 53 A28 0.00341 -0.01112 -0.00026 0.29456 54 A29 -0.00705 0.01277 -0.00085 0.29524 55 A30 0.00439 -0.00526 -0.00119 0.29938 56 A31 0.00855 -0.02144 0.00062 0.30950 57 A32 0.00781 -0.00440 0.00343 0.31246 58 A33 -0.01065 0.01576 -0.00184 0.33815 59 A34 0.00603 -0.01904 -0.00036 0.34564 60 A35 -0.00889 0.02804 0.00036 0.34674 61 A36 0.00065 -0.00595 0.00186 0.51225 62 A37 0.00084 -0.01172 -0.00106 0.81150 63 A38 0.00445 0.00999 -0.00177 0.82684 64 A39 -0.00527 0.00170 0.000001000.00000 65 A40 -0.00373 -0.01573 0.000001000.00000 66 A41 0.00714 0.00007 0.000001000.00000 67 A42 -0.00074 0.00323 0.000001000.00000 68 A43 0.00949 -0.03838 0.000001000.00000 69 A44 0.00817 -0.01362 0.000001000.00000 70 A45 -0.01193 0.00412 0.000001000.00000 71 A46 0.01065 -0.01808 0.000001000.00000 72 A47 0.00318 0.00535 0.000001000.00000 73 A48 -0.00417 0.00158 0.000001000.00000 74 A49 0.00226 -0.01502 0.000001000.00000 75 D1 0.00646 -0.00607 0.000001000.00000 76 D2 -0.04214 -0.01975 0.000001000.00000 77 D3 -0.00230 0.00833 0.000001000.00000 78 D4 0.04826 -0.00460 0.000001000.00000 79 D5 -0.00034 -0.01829 0.000001000.00000 80 D6 0.03950 0.00979 0.000001000.00000 81 D7 0.00743 -0.00359 0.000001000.00000 82 D8 -0.04118 -0.01727 0.000001000.00000 83 D9 -0.00133 0.01080 0.000001000.00000 84 D10 0.01906 -0.02726 0.000001000.00000 85 D11 0.06249 -0.04543 0.000001000.00000 86 D12 0.06211 -0.04936 0.000001000.00000 87 D13 -0.04141 0.04170 0.000001000.00000 88 D14 0.00202 0.02354 0.000001000.00000 89 D15 0.00164 0.01960 0.000001000.00000 90 D16 -0.02883 -0.04862 0.000001000.00000 91 D17 0.01460 -0.06679 0.000001000.00000 92 D18 0.01422 -0.07073 0.000001000.00000 93 D19 0.05934 -0.00936 0.000001000.00000 94 D20 0.06080 -0.01121 0.000001000.00000 95 D21 0.00371 -0.00138 0.000001000.00000 96 D22 0.00517 -0.00323 0.000001000.00000 97 D23 0.00884 -0.08675 0.000001000.00000 98 D24 0.01030 -0.08860 0.000001000.00000 99 D25 0.07130 0.10749 0.000001000.00000 100 D26 0.05916 0.13686 0.000001000.00000 101 D27 0.05831 0.13921 0.000001000.00000 102 D28 -0.03912 0.13175 0.000001000.00000 103 D29 -0.05126 0.16112 0.000001000.00000 104 D30 -0.05211 0.16347 0.000001000.00000 105 D31 -0.02987 0.02430 0.000001000.00000 106 D32 -0.04201 0.05366 0.000001000.00000 107 D33 -0.04286 0.05602 0.000001000.00000 108 D34 -0.05830 0.00073 0.000001000.00000 109 D35 -0.06714 0.05648 0.000001000.00000 110 D36 0.00426 -0.05748 0.000001000.00000 111 D37 -0.00457 -0.00172 0.000001000.00000 112 D38 -0.00544 0.05316 0.000001000.00000 113 D39 -0.01427 0.10892 0.000001000.00000 114 D40 0.00161 0.02946 0.000001000.00000 115 D41 0.05148 0.03932 0.000001000.00000 116 D42 -0.11111 -0.01370 0.000001000.00000 117 D43 -0.03872 0.02656 0.000001000.00000 118 D44 0.01115 0.03642 0.000001000.00000 119 D45 -0.15145 -0.01659 0.000001000.00000 120 D46 0.05389 0.04650 0.000001000.00000 121 D47 0.10376 0.05636 0.000001000.00000 122 D48 -0.05884 0.00335 0.000001000.00000 123 D49 0.11407 0.14924 0.000001000.00000 124 D50 0.11692 0.14030 0.000001000.00000 125 D51 0.12609 0.13157 0.000001000.00000 126 D52 -0.05307 0.13511 0.000001000.00000 127 D53 -0.05022 0.12618 0.000001000.00000 128 D54 -0.04105 0.11745 0.000001000.00000 129 D55 -0.05732 0.14630 0.000001000.00000 130 D56 -0.05447 0.13737 0.000001000.00000 131 D57 -0.04530 0.12864 0.000001000.00000 132 D58 -0.17674 -0.15880 0.000001000.00000 133 D59 -0.19840 -0.07714 0.000001000.00000 134 D60 0.02852 -0.13324 0.000001000.00000 135 D61 0.00686 -0.05158 0.000001000.00000 136 D62 0.03760 -0.14607 0.000001000.00000 137 D63 0.01594 -0.06441 0.000001000.00000 138 D64 -0.03117 0.12461 0.000001000.00000 139 D65 -0.04307 0.18195 0.000001000.00000 140 D66 0.18597 0.17429 0.000001000.00000 141 D67 0.17406 0.23163 0.000001000.00000 142 D68 -0.03459 0.12510 0.000001000.00000 143 D69 -0.04650 0.18245 0.000001000.00000 144 D70 0.04513 -0.09701 0.000001000.00000 145 D71 0.05939 -0.11738 0.000001000.00000 146 D72 0.05909 -0.12152 0.000001000.00000 147 D73 0.05821 -0.11220 0.000001000.00000 148 D74 0.07247 -0.13257 0.000001000.00000 149 D75 0.07217 -0.13671 0.000001000.00000 150 D76 0.05468 -0.10151 0.000001000.00000 151 D77 0.06894 -0.12188 0.000001000.00000 152 D78 0.06865 -0.12602 0.000001000.00000 153 D79 -0.02263 0.07640 0.000001000.00000 154 D80 -0.02403 0.07799 0.000001000.00000 155 D81 0.03776 -0.13051 0.000001000.00000 156 D82 0.04985 -0.18234 0.000001000.00000 157 D83 0.00871 -0.03336 0.000001000.00000 158 D84 0.01688 -0.08749 0.000001000.00000 159 D85 -0.01287 0.04967 0.000001000.00000 160 D86 -0.00471 -0.00446 0.000001000.00000 RFO step: Lambda0=3.488374634D-02 Lambda=-6.90651856D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09817064 RMS(Int)= 0.01189014 Iteration 2 RMS(Cart)= 0.01193306 RMS(Int)= 0.00190432 Iteration 3 RMS(Cart)= 0.00025805 RMS(Int)= 0.00188631 Iteration 4 RMS(Cart)= 0.00000019 RMS(Int)= 0.00188631 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28010 -0.01930 0.00000 0.16503 0.16515 3.44525 R2 2.95951 -0.00014 0.00000 -0.01756 -0.02153 2.93798 R3 2.05991 -0.00016 0.00000 -0.00404 -0.00404 2.05587 R4 2.85324 0.00042 0.00000 -0.00691 -0.00537 2.84787 R5 2.05915 -0.00051 0.00000 -0.00598 -0.00598 2.05317 R6 2.97045 0.00281 0.00000 0.01395 0.01474 2.98519 R7 2.84072 0.00098 0.00000 -0.00951 -0.00731 2.83341 R8 3.08887 -0.01659 0.00000 -0.02304 -0.02459 3.06428 R9 2.06155 0.00143 0.00000 0.00025 0.00025 2.06180 R10 2.95594 0.00207 0.00000 0.01235 0.01237 2.96831 R11 2.88671 -0.00039 0.00000 0.01211 0.01169 2.89839 R12 2.06134 -0.00087 0.00000 -0.00507 -0.00507 2.05627 R13 2.87058 0.00023 0.00000 -0.00758 -0.00969 2.86089 R14 2.06688 -0.00051 0.00000 -0.00163 -0.00163 2.06525 R15 2.04308 0.00150 0.00000 0.01141 0.01141 2.05449 R16 2.85696 0.00075 0.00000 -0.03114 -0.03114 2.82582 R17 2.06665 -0.00091 0.00000 -0.00266 -0.00266 2.06399 R18 2.06580 -0.00014 0.00000 -0.00466 -0.00466 2.06114 R19 2.65576 -0.00149 0.00000 0.01406 0.01601 2.67177 R20 2.26319 -0.00051 0.00000 -0.00147 -0.00147 2.26172 R21 2.66991 -0.00292 0.00000 0.00698 0.00688 2.67679 R22 2.26254 -0.00148 0.00000 -0.00360 -0.00360 2.25894 R23 2.05444 -0.00046 0.00000 0.00019 0.00019 2.05463 R24 2.53908 0.00092 0.00000 0.01571 0.01777 2.55685 R25 2.05301 -0.00007 0.00000 0.00011 0.00011 2.05312 A1 1.97549 -0.00100 0.00000 -0.00182 -0.00421 1.97128 A2 1.73078 0.00287 0.00000 -0.04513 -0.04514 1.68564 A3 1.93484 0.00176 0.00000 0.02055 0.02541 1.96025 A4 2.03928 -0.00188 0.00000 0.00263 0.00357 2.04285 A5 1.84255 0.00004 0.00000 -0.00045 -0.00392 1.83862 A6 1.94250 -0.00161 0.00000 0.02563 0.02581 1.96830 A7 1.79410 0.00127 0.00000 -0.02387 -0.02219 1.77191 A8 2.02010 0.00030 0.00000 -0.02964 -0.03059 1.98952 A9 1.70721 0.00054 0.00000 -0.05576 -0.05565 1.65157 A10 2.02689 -0.00171 0.00000 0.02236 0.02004 2.04693 A11 2.09921 -0.00108 0.00000 0.05613 0.05423 2.15343 A12 1.80088 0.00102 0.00000 0.01486 0.01320 1.81408 A13 1.97060 0.00261 0.00000 0.04371 0.04404 2.01464 A14 1.84075 -0.00076 0.00000 0.01405 0.01398 1.85474 A15 1.74306 -0.00257 0.00000 -0.06448 -0.06502 1.67804 A16 1.94378 0.00034 0.00000 0.00112 0.00020 1.94398 A17 1.90508 0.00083 0.00000 0.00426 0.00654 1.91162 A18 2.05196 -0.00055 0.00000 -0.00019 -0.00234 2.04962 A19 1.76109 0.00515 0.00000 -0.00182 -0.00225 1.75884 A20 2.00714 0.00016 0.00000 0.01469 0.01579 2.02293 A21 1.74334 -0.00079 0.00000 -0.03577 -0.03868 1.70466 A22 1.92256 -0.00263 0.00000 -0.03177 -0.03234 1.89021 A23 2.14535 -0.00234 0.00000 0.05329 0.05520 2.20055 A24 1.88010 0.00101 0.00000 0.00334 0.00448 1.88458 A25 2.04388 -0.00123 0.00000 -0.00258 -0.00277 2.04112 A26 1.84794 0.00008 0.00000 0.00046 0.00184 1.84977 A27 1.82984 0.00192 0.00000 0.01268 0.01007 1.83991 A28 1.81092 0.00048 0.00000 -0.01565 -0.01594 1.79498 A29 2.06478 -0.00057 0.00000 0.01922 0.02065 2.08543 A30 1.84624 -0.00070 0.00000 -0.01946 -0.01938 1.82685 A31 1.81171 -0.00048 0.00000 -0.02644 -0.02797 1.78374 A32 1.79013 0.00124 0.00000 0.00490 0.00537 1.79550 A33 2.06893 -0.00098 0.00000 0.00488 0.00452 2.07345 A34 1.86967 -0.00025 0.00000 -0.02748 -0.02786 1.84181 A35 2.04022 0.00106 0.00000 0.04864 0.04995 2.09017 A36 1.85971 -0.00049 0.00000 -0.01288 -0.01274 1.84697 A37 1.90053 0.00017 0.00000 -0.01391 -0.01856 1.88197 A38 2.26152 -0.00050 0.00000 0.00537 0.00767 2.26919 A39 2.12106 0.00034 0.00000 0.00862 0.01095 2.13201 A40 1.90788 0.00169 0.00000 -0.02808 -0.03944 1.86844 A41 2.24904 -0.00133 0.00000 0.00426 0.00820 2.25724 A42 2.09977 0.00016 0.00000 0.01175 0.01706 2.11683 A43 1.86989 0.00038 0.00000 -0.05458 -0.06077 1.80912 A44 2.06932 -0.00034 0.00000 -0.02323 -0.02338 2.04594 A45 2.03181 0.00028 0.00000 0.01473 0.01273 2.04454 A46 2.12011 0.00103 0.00000 -0.01846 -0.01922 2.10089 A47 1.94231 -0.00001 0.00000 0.00112 0.00138 1.94369 A48 2.16238 0.00011 0.00000 0.00407 0.00144 2.16382 A49 2.16684 0.00003 0.00000 -0.01963 -0.02181 2.14503 D1 -3.11067 0.00068 0.00000 0.01214 0.01050 -3.10016 D2 0.94449 0.00169 0.00000 0.02152 0.02081 0.96529 D3 -0.95389 0.00011 0.00000 0.04455 0.04311 -0.91078 D4 -0.93740 -0.00024 0.00000 -0.01408 -0.01451 -0.95191 D5 3.11776 0.00077 0.00000 -0.00470 -0.00421 3.11355 D6 1.21938 -0.00080 0.00000 0.01833 0.01809 1.23748 D7 1.10598 0.00006 0.00000 -0.00032 0.00058 1.10656 D8 -1.12205 0.00107 0.00000 0.00906 0.01089 -1.11117 D9 -3.02043 -0.00050 0.00000 0.03209 0.03319 -2.98724 D10 -0.18018 -0.00073 0.00000 -0.08687 -0.08692 -0.26710 D11 1.88783 -0.00055 0.00000 -0.11922 -0.11987 1.76797 D12 -2.38869 0.00023 0.00000 -0.13057 -0.13148 -2.52017 D13 -2.17452 -0.00247 0.00000 -0.02776 -0.02722 -2.20174 D14 -0.10650 -0.00229 0.00000 -0.06010 -0.06016 -0.16666 D15 1.90016 -0.00151 0.00000 -0.07146 -0.07177 1.82839 D16 1.93916 0.00089 0.00000 -0.06282 -0.06060 1.87856 D17 -2.27601 0.00108 0.00000 -0.09517 -0.09354 -2.36955 D18 -0.26935 0.00186 0.00000 -0.10653 -0.10515 -0.37450 D19 2.11596 -0.00038 0.00000 -0.00475 -0.00720 2.10875 D20 -1.03902 0.00022 0.00000 0.00197 -0.00066 -1.03969 D21 -0.02952 -0.00022 0.00000 -0.01415 -0.01443 -0.04396 D22 3.09868 0.00039 0.00000 -0.00742 -0.00790 3.09079 D23 -2.25854 0.00316 0.00000 -0.03389 -0.03342 -2.29196 D24 0.86966 0.00377 0.00000 -0.02716 -0.02688 0.84278 D25 -0.34423 -0.00379 0.00000 0.09232 0.09168 -0.25254 D26 -2.28910 -0.00379 0.00000 0.12924 0.12905 -2.16004 D27 1.95258 -0.00356 0.00000 0.13928 0.13877 2.09135 D28 -2.45068 -0.00437 0.00000 0.13213 0.13178 -2.31890 D29 1.88763 -0.00437 0.00000 0.16905 0.16915 2.05678 D30 -0.15388 -0.00414 0.00000 0.17909 0.17886 0.02499 D31 1.49790 -0.00246 0.00000 0.02417 0.02319 1.52109 D32 -0.44697 -0.00246 0.00000 0.06109 0.06056 -0.38641 D33 -2.48848 -0.00223 0.00000 0.07112 0.07027 -2.41821 D34 1.13119 -0.00069 0.00000 -0.00779 -0.00816 1.12303 D35 -1.85265 -0.00157 0.00000 0.09103 0.09166 -1.76100 D36 3.04780 0.00083 0.00000 -0.05407 -0.05624 2.99156 D37 0.06396 -0.00005 0.00000 0.04475 0.04357 0.10753 D38 -0.94304 -0.00149 0.00000 0.03868 0.03924 -0.90380 D39 2.35631 -0.00237 0.00000 0.13750 0.13905 2.49536 D40 -3.08752 0.00003 0.00000 0.05808 0.05869 -3.02883 D41 1.06726 -0.00180 0.00000 0.05655 0.05611 1.12337 D42 -1.17724 0.00190 0.00000 0.03444 0.03102 -1.14622 D43 -0.96119 0.00148 0.00000 0.09457 0.09669 -0.86450 D44 -3.08960 -0.00035 0.00000 0.09304 0.09411 -2.99549 D45 0.94908 0.00334 0.00000 0.07092 0.06902 1.01811 D46 1.17477 -0.00055 0.00000 0.07147 0.07153 1.24631 D47 -0.95364 -0.00238 0.00000 0.06994 0.06895 -0.88469 D48 3.08505 0.00132 0.00000 0.04783 0.04386 3.12891 D49 -2.25787 -0.00641 0.00000 0.10088 0.09943 -2.15844 D50 -0.24991 -0.00644 0.00000 0.08019 0.07929 -0.17063 D51 1.69764 -0.00640 0.00000 0.06392 0.06255 1.76019 D52 -0.11430 -0.00352 0.00000 0.16397 0.16348 0.04918 D53 1.89365 -0.00355 0.00000 0.14327 0.14334 2.03700 D54 -2.44198 -0.00350 0.00000 0.12701 0.12661 -2.31537 D55 2.10218 -0.00249 0.00000 0.17096 0.17097 2.27315 D56 -2.17305 -0.00251 0.00000 0.15026 0.15083 -2.02222 D57 -0.22550 -0.00247 0.00000 0.13399 0.13410 -0.09141 D58 1.59784 0.00602 0.00000 -0.13399 -0.13319 1.46465 D59 -1.17882 0.00308 0.00000 -0.05410 -0.05338 -1.23220 D60 -0.47209 0.00401 0.00000 -0.15329 -0.15355 -0.62564 D61 3.03444 0.00107 0.00000 -0.07340 -0.07374 2.96070 D62 -2.70717 0.00322 0.00000 -0.15869 -0.15796 -2.86513 D63 0.79936 0.00028 0.00000 -0.07880 -0.07815 0.72121 D64 0.49761 -0.00228 0.00000 0.20162 0.19962 0.69723 D65 -2.39485 -0.00479 0.00000 0.25654 0.25634 -2.13852 D66 -1.42175 -0.00721 0.00000 0.20841 0.21026 -1.21149 D67 1.96897 -0.00971 0.00000 0.26333 0.26698 2.23595 D68 2.59902 -0.00209 0.00000 0.20246 0.20090 2.79991 D69 -0.29345 -0.00459 0.00000 0.25738 0.25761 -0.03584 D70 -0.79902 0.00365 0.00000 -0.09302 -0.09449 -0.89351 D71 1.08712 0.00473 0.00000 -0.10815 -0.10861 0.97850 D72 -3.11253 0.00459 0.00000 -0.11444 -0.11517 3.05548 D73 -3.11495 0.00401 0.00000 -0.11822 -0.11917 3.04908 D74 -1.22881 0.00510 0.00000 -0.13335 -0.13329 -1.36210 D75 0.85472 0.00495 0.00000 -0.13964 -0.13984 0.71488 D76 1.14975 0.00424 0.00000 -0.09505 -0.09616 1.05359 D77 3.03588 0.00533 0.00000 -0.11018 -0.11028 2.92560 D78 -1.16377 0.00519 0.00000 -0.11647 -0.11683 -1.28060 D79 0.34879 -0.00125 0.00000 0.13725 0.13397 0.48276 D80 -2.78070 -0.00180 0.00000 0.13117 0.12807 -2.65263 D81 -0.54989 0.00208 0.00000 -0.21957 -0.21515 -0.76504 D82 2.36745 0.00406 0.00000 -0.26959 -0.26691 2.10054 D83 -0.12447 0.00120 0.00000 -0.01910 -0.01872 -0.14320 D84 2.85889 0.00210 0.00000 -0.11566 -0.11481 2.74408 D85 -2.88972 -0.00152 0.00000 0.06406 0.06435 -2.82537 D86 0.09364 -0.00062 0.00000 -0.03250 -0.03174 0.06190 Item Value Threshold Converged? Maximum Force 0.019305 0.000450 NO RMS Force 0.003229 0.000300 NO Maximum Displacement 0.610919 0.001800 NO RMS Displacement 0.103499 0.001200 NO Predicted change in Energy= 3.046372D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.027294 0.870327 2.550747 2 6 0 1.409703 0.016374 3.377533 3 6 0 1.415594 2.616915 3.556300 4 6 0 0.224371 2.410666 2.475620 5 1 0 0.081712 0.318402 1.614806 6 1 0 0.561176 2.800653 1.517233 7 1 0 1.674029 3.653792 3.776545 8 1 0 1.106830 -1.023262 3.288747 9 6 0 0.971162 1.849681 4.852884 10 1 0 0.925337 2.427755 5.779236 11 1 0 -0.066380 1.567130 4.692737 12 6 0 1.723690 0.557715 4.827980 13 1 0 2.778091 0.834729 4.761389 14 1 0 1.649236 -0.128509 5.672488 15 6 0 -1.281445 0.670354 3.270710 16 6 0 -1.224659 2.808948 2.659000 17 8 0 -1.772430 1.944270 3.638154 18 8 0 -1.926531 3.463378 1.946238 19 8 0 -1.874458 -0.338056 3.523492 20 6 0 2.521954 1.982694 2.704148 21 1 0 3.011143 2.618854 1.970573 22 6 0 2.468730 0.643182 2.520967 23 1 0 2.948199 0.142416 1.684458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.823147 0.000000 3 C 2.447260 2.606684 0.000000 4 C 1.554712 2.819768 1.621548 0.000000 5 H 1.087919 2.227552 3.291170 2.266919 0.000000 6 H 2.253739 3.454405 2.218464 1.088132 2.530014 7 H 3.458612 3.668772 1.091060 2.310688 4.281754 8 H 2.301243 1.086489 3.663032 3.637550 2.377605 9 C 2.673921 2.393740 1.570763 2.554170 3.690675 10 H 3.695295 3.437666 2.284202 3.377207 4.743791 11 H 2.254425 2.512654 2.142378 2.389916 3.324893 12 C 2.856794 1.579694 2.439753 3.348877 3.616331 13 H 3.529177 2.111220 2.546532 3.772241 4.175888 14 H 3.656998 2.311966 3.474218 4.324074 4.372830 15 C 1.507028 2.771530 3.338365 2.434818 2.173496 16 C 2.310272 3.905716 2.795167 1.513917 2.999961 17 O 2.361104 3.729702 3.259240 2.357165 3.189863 18 O 3.302541 5.006086 3.805075 2.452515 3.746166 19 O 2.454197 3.306454 4.422371 3.613668 2.810805 20 C 2.735731 2.357321 1.533764 2.348249 3.148224 21 H 3.506751 3.364082 2.249514 2.839809 3.741686 22 C 2.452161 1.499376 2.465083 2.857132 2.573803 23 H 3.132411 2.291148 3.460609 3.631822 2.872729 6 7 8 9 10 6 H 0.000000 7 H 2.659094 0.000000 8 H 4.249508 4.736507 0.000000 9 C 3.492707 2.215253 3.273947 0.000000 10 H 4.293755 2.464646 4.259694 1.092885 0.000000 11 H 3.463991 2.867506 3.171394 1.087187 1.704306 12 C 4.164522 3.270118 2.291123 1.495357 2.244840 13 H 4.393644 3.183706 2.900676 2.074485 2.646968 14 H 5.199039 4.230960 2.603269 2.246057 2.658930 15 C 3.317846 4.229846 2.927886 2.994716 3.775056 16 C 2.119648 3.219482 4.529708 3.248839 3.808368 17 O 3.267632 3.849637 4.149514 3.001969 3.477921 18 O 2.609969 4.043552 5.579744 4.410129 4.888511 19 O 4.450717 5.347022 3.068010 3.827666 4.536181 20 C 2.433613 2.159070 3.373441 2.653246 3.493341 21 H 2.498180 2.473966 4.316132 3.613982 4.346611 22 C 3.049741 3.357350 2.285015 3.022612 4.022820 23 H 3.576599 4.281367 2.706139 4.106379 5.107049 11 12 13 14 15 11 H 0.000000 12 C 2.059505 0.000000 13 H 2.938051 1.092214 0.000000 14 H 2.603544 1.090707 1.741334 0.000000 15 C 2.074307 3.386534 4.327699 3.872417 0.000000 16 C 2.649492 4.297125 4.933517 5.095982 2.225084 17 O 2.040830 3.944753 4.816636 4.488065 1.413840 18 O 3.820887 5.483742 6.080159 6.290684 3.157744 19 O 2.875067 3.930746 4.955202 4.132615 1.196852 20 C 3.290389 2.679263 2.369740 3.745645 4.063136 21 H 4.241162 3.751080 3.320553 4.806971 4.890125 22 C 3.463676 2.425839 2.269777 3.346515 3.824482 23 H 4.490795 3.399062 3.158439 4.202986 4.548055 16 17 18 19 20 16 C 0.000000 17 O 1.416498 0.000000 18 O 1.195380 2.279039 0.000000 19 O 3.327645 2.287481 4.115987 0.000000 20 C 3.836906 4.394950 4.749303 5.038417 0.000000 21 H 4.295589 5.110623 5.009435 5.918105 1.087262 22 C 4.283773 4.574754 5.253774 4.564117 1.353027 23 H 5.047065 5.417375 5.904262 5.183717 2.146643 21 22 23 21 H 0.000000 22 C 2.121421 0.000000 23 H 2.493705 1.086464 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 6 0 0.135471 0.326430 -0.876496 2 6 0 -1.549623 0.953746 -0.575168 3 6 0 -0.908145 -1.227227 0.700240 4 6 0 0.365246 -1.097110 -0.295233 5 1 0 0.111560 0.420397 -1.960086 6 1 0 0.324136 -1.915345 -1.011356 7 1 0 -0.922407 -2.119061 1.328604 8 1 0 -1.518126 1.913383 -1.083660 9 6 0 -0.925817 0.083461 1.565734 10 1 0 -0.901450 -0.039577 2.651398 11 1 0 0.012880 0.591458 1.358937 12 6 0 -1.972095 0.954405 0.946985 13 1 0 -2.886557 0.357169 0.945999 14 1 0 -2.236111 1.901772 1.418614 15 6 0 1.191039 1.192701 -0.238936 16 6 0 1.808744 -0.914092 0.122813 17 8 0 1.921836 0.389155 0.666157 18 8 0 2.775867 -1.538257 -0.199715 19 8 0 1.442874 2.350241 -0.409625 20 6 0 -1.965756 -1.360128 -0.402588 21 1 0 -2.128202 -2.351218 -0.819109 22 6 0 -2.231879 -0.256595 -1.138845 23 1 0 -2.663449 -0.301639 -2.134899 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3644273 0.8178093 0.6647502 Standard basis: 6-31G(d,p) (6D, 7F) There are 245 symmetry adapted cartesian basis functions of A symmetry. There are 245 symmetry adapted basis functions of A symmetry. 245 basis functions, 434 primitive gaussians, 245 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 828.2163105527 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 245 RedAO= T EigKep= 1.09D-03 NBF= 245 NBsUse= 245 1.00D-06 EigRej= -1.00D+00 NBFU= 245 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\final project\Dielsalder_react_prod_exo_Qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998670 0.049125 0.012293 -0.009721 Ang= 5.91 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.667177461 A.U. after 14 cycles NFock= 14 Conv=0.46D-08 -V/T= 2.0092 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 6 0.021550835 -0.026246533 0.016203447 2 6 -0.019042344 0.027386572 -0.011118343 3 6 -0.009056620 0.006249881 -0.008948728 4 6 0.013146244 -0.008914994 0.004849489 5 1 -0.007635466 0.003695130 -0.003475115 6 1 -0.002070958 -0.002168301 -0.002528076 7 1 -0.006798985 0.003550500 -0.003609170 8 1 0.009592286 -0.003316590 -0.001969318 9 6 -0.011486283 0.002762775 -0.001318629 10 1 0.014907271 0.003179412 -0.000581195 11 1 0.003623887 0.008657749 0.013456330 12 6 0.011316275 -0.003843700 -0.009139556 13 1 0.003042578 -0.007642269 0.008951870 14 1 -0.014197632 -0.002573505 -0.001985091 15 6 -0.001135213 0.001897907 -0.002048254 16 6 0.001482934 -0.009460574 0.003315055 17 8 -0.014281537 -0.004433218 -0.012742230 18 8 0.003561329 0.012209455 0.007691441 19 8 0.001718261 -0.000021172 0.003521615 20 6 -0.004195520 -0.008518853 -0.004095544 21 1 0.007277303 0.002006878 0.006943363 22 6 -0.005285664 0.007263919 -0.004531683 23 1 0.003967018 -0.001720469 0.003158322 ------------------------------------------------------------------- Cartesian Forces: Max 0.027386572 RMS 0.009099119 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018264584 RMS 0.003774752 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 --- 0.00352 0.00538 0.00714 0.01026 0.01238 Eigenvalues --- 0.01502 0.01613 0.02065 0.02263 0.02547 Eigenvalues --- 0.02744 0.03281 0.03430 0.03750 0.03897 Eigenvalues --- 0.03987 0.04071 0.04296 0.04496 0.04586 Eigenvalues --- 0.04723 0.05191 0.06186 0.06771 0.06954 Eigenvalues --- 0.07354 0.07849 0.08122 0.08498 0.09352 Eigenvalues --- 0.09532 0.10239 0.10603 0.12369 0.12650 Eigenvalues --- 0.14275 0.15486 0.17916 0.18900 0.20942 Eigenvalues --- 0.21812 0.22038 0.22596 0.24229 0.25449 Eigenvalues --- 0.26354 0.27761 0.28480 0.28901 0.29025 Eigenvalues --- 0.29082 0.29258 0.29448 0.29515 0.29806 Eigenvalues --- 0.30914 0.31377 0.33389 0.34557 0.34673 Eigenvalues --- 0.51049 0.81075 0.826481000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: D24 D23 D20 D19 D22 1 0.27499 0.27100 0.23377 0.22978 0.22965 D21 D80 D79 D14 D15 1 0.22566 -0.22307 -0.21952 -0.19755 -0.19725 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.60733 -0.08909 0.00500 0.00352 2 R2 -0.01768 0.00556 -0.02985 0.00538 3 R3 0.00354 0.00479 -0.02470 0.00714 4 R4 0.00047 0.01151 0.00281 0.01026 5 R5 0.00339 -0.00076 0.00470 0.01238 6 R6 -0.00104 0.00032 0.00295 0.01502 7 R7 0.01189 0.00421 -0.00847 0.01613 8 R8 0.33044 0.00657 -0.00051 0.02065 9 R9 0.00290 -0.00065 -0.00086 0.02263 10 R10 -0.00937 0.00173 -0.00780 0.02547 11 R11 -0.00790 -0.00247 -0.00153 0.02744 12 R12 0.00352 -0.00172 0.00300 0.03281 13 R13 -0.00428 -0.00396 0.00059 0.03430 14 R14 0.00282 0.00039 -0.00050 0.03750 15 R15 0.00359 -0.00169 0.00095 0.03897 16 R16 0.00514 0.00219 -0.00033 0.03987 17 R17 0.00289 -0.00011 -0.00016 0.04071 18 R18 0.00321 -0.00106 0.00178 0.04296 19 R19 0.00720 0.00059 -0.00574 0.04496 20 R20 0.00247 -0.00063 -0.00086 0.04586 21 R21 0.00328 0.01396 -0.00122 0.04723 22 R22 0.00263 -0.00182 -0.00511 0.05191 23 R23 0.00063 0.00033 -0.00282 0.06186 24 R24 0.00686 -0.00333 -0.00024 0.06771 25 R25 0.00071 -0.00013 0.00088 0.06954 26 A1 0.08141 -0.00040 -0.00164 0.07354 27 A2 0.00255 0.03919 -0.00092 0.07849 28 A3 -0.07749 0.01991 0.00080 0.08122 29 A4 0.00305 -0.01166 -0.00270 0.08498 30 A5 -0.00149 -0.01088 0.00191 0.09352 31 A6 -0.01169 -0.03203 0.00198 0.09532 32 A7 0.10219 0.00195 -0.00104 0.10239 33 A8 -0.02349 -0.02023 -0.00306 0.10603 34 A9 -0.08206 0.04819 -0.00473 0.12369 35 A10 -0.01064 0.00690 -0.00833 0.12650 36 A11 -0.00970 -0.00705 -0.00465 0.14275 37 A12 0.00942 -0.02244 -0.00325 0.15486 38 A13 -0.21020 0.00319 0.00308 0.17916 39 A14 0.14914 0.00123 -0.00747 0.18900 40 A15 0.05845 -0.01835 -0.00127 0.20942 41 A16 -0.01276 0.00427 -0.00030 0.21812 42 A17 -0.00430 0.01432 -0.00018 0.22038 43 A18 0.01628 -0.00802 0.00182 0.22596 44 A19 -0.18824 -0.01640 0.00226 0.24229 45 A20 -0.01178 -0.00189 0.00100 0.25449 46 A21 0.02650 0.00138 0.00873 0.26354 47 A22 0.13701 -0.00459 0.00197 0.27761 48 A23 0.01295 0.02005 0.00139 0.28480 49 A24 -0.01023 0.00015 0.00029 0.28901 50 A25 -0.00968 0.00402 -0.00081 0.29025 51 A26 0.00590 0.00203 0.00113 0.29082 52 A27 0.00568 -0.00849 0.00123 0.29258 53 A28 0.00417 -0.00405 0.00248 0.29448 54 A29 -0.00723 -0.00308 0.00086 0.29515 55 A30 0.00432 0.01208 0.00154 0.29806 56 A31 0.01104 -0.02146 -0.00129 0.30914 57 A32 0.00888 0.00434 -0.01187 0.31377 58 A33 -0.01198 0.00673 0.00079 0.33389 59 A34 0.00816 0.01292 -0.00009 0.34557 60 A35 -0.01224 -0.00220 0.00042 0.34673 61 A36 0.00114 0.00270 -0.00522 0.51049 62 A37 0.00133 0.02549 -0.00039 0.81075 63 A38 0.00412 -0.01754 -0.00014 0.82648 64 A39 -0.00544 -0.00793 0.000001000.00000 65 A40 -0.00222 0.01547 0.000001000.00000 66 A41 0.00647 -0.00665 0.000001000.00000 67 A42 -0.00061 -0.01567 0.000001000.00000 68 A43 0.01783 0.03895 0.000001000.00000 69 A44 0.01189 0.00758 0.000001000.00000 70 A45 -0.01582 -0.00986 0.000001000.00000 71 A46 0.01351 0.00594 0.000001000.00000 72 A47 0.00517 0.00452 0.000001000.00000 73 A48 -0.00485 0.00091 0.000001000.00000 74 A49 0.00322 0.00462 0.000001000.00000 75 D1 0.00916 0.11609 0.000001000.00000 76 D2 -0.03644 0.11808 0.000001000.00000 77 D3 -0.00130 0.12400 0.000001000.00000 78 D4 0.04785 0.12512 0.000001000.00000 79 D5 0.00225 0.12712 0.000001000.00000 80 D6 0.03739 0.13303 0.000001000.00000 81 D7 0.00893 0.11628 0.000001000.00000 82 D8 -0.03668 0.11828 0.000001000.00000 83 D9 -0.00153 0.12419 0.000001000.00000 84 D10 0.02838 -0.13774 0.000001000.00000 85 D11 0.06745 -0.15459 0.000001000.00000 86 D12 0.06689 -0.15429 0.000001000.00000 87 D13 -0.03450 -0.18070 0.000001000.00000 88 D14 0.00457 -0.19755 0.000001000.00000 89 D15 0.00401 -0.19725 0.000001000.00000 90 D16 -0.01988 -0.12068 0.000001000.00000 91 D17 0.01919 -0.13753 0.000001000.00000 92 D18 0.01863 -0.13723 0.000001000.00000 93 D19 0.05761 0.22978 0.000001000.00000 94 D20 0.05974 0.23377 0.000001000.00000 95 D21 0.00441 0.22566 0.000001000.00000 96 D22 0.00654 0.22965 0.000001000.00000 97 D23 0.00968 0.27100 0.000001000.00000 98 D24 0.01181 0.27499 0.000001000.00000 99 D25 0.06876 -0.00400 0.000001000.00000 100 D26 0.05376 -0.01236 0.000001000.00000 101 D27 0.05220 -0.02247 0.000001000.00000 102 D28 -0.04365 0.00463 0.000001000.00000 103 D29 -0.05865 -0.00374 0.000001000.00000 104 D30 -0.06021 -0.01385 0.000001000.00000 105 D31 -0.02875 0.03298 0.000001000.00000 106 D32 -0.04375 0.02462 0.000001000.00000 107 D33 -0.04532 0.01451 0.000001000.00000 108 D34 -0.05541 -0.00777 0.000001000.00000 109 D35 -0.07067 -0.04988 0.000001000.00000 110 D36 0.00905 0.02702 0.000001000.00000 111 D37 -0.00621 -0.01508 0.000001000.00000 112 D38 -0.00675 0.00302 0.000001000.00000 113 D39 -0.02201 -0.03908 0.000001000.00000 114 D40 0.00027 0.09792 0.000001000.00000 115 D41 0.05044 0.11041 0.000001000.00000 116 D42 -0.11502 0.09488 0.000001000.00000 117 D43 -0.04279 0.10655 0.000001000.00000 118 D44 0.00738 0.11904 0.000001000.00000 119 D45 -0.15808 0.10352 0.000001000.00000 120 D46 0.04333 0.09080 0.000001000.00000 121 D47 0.09350 0.10329 0.000001000.00000 122 D48 -0.07196 0.08776 0.000001000.00000 123 D49 0.10748 -0.01614 0.000001000.00000 124 D50 0.11150 -0.01763 0.000001000.00000 125 D51 0.12102 -0.00681 0.000001000.00000 126 D52 -0.06017 -0.00847 0.000001000.00000 127 D53 -0.05616 -0.00996 0.000001000.00000 128 D54 -0.04663 0.00085 0.000001000.00000 129 D55 -0.06402 0.00902 0.000001000.00000 130 D56 -0.06001 0.00753 0.000001000.00000 131 D57 -0.05048 0.01834 0.000001000.00000 132 D58 -0.17064 0.04023 0.000001000.00000 133 D59 -0.19596 0.03036 0.000001000.00000 134 D60 0.03665 0.04064 0.000001000.00000 135 D61 0.01134 0.03076 0.000001000.00000 136 D62 0.04477 0.02800 0.000001000.00000 137 D63 0.01945 0.01813 0.000001000.00000 138 D64 -0.04261 0.00922 0.000001000.00000 139 D65 -0.05541 0.03626 0.000001000.00000 140 D66 0.17523 0.02141 0.000001000.00000 141 D67 0.16243 0.04845 0.000001000.00000 142 D68 -0.04712 0.00781 0.000001000.00000 143 D69 -0.05992 0.03485 0.000001000.00000 144 D70 0.04591 -0.04246 0.000001000.00000 145 D71 0.06204 -0.04139 0.000001000.00000 146 D72 0.06237 -0.02879 0.000001000.00000 147 D73 0.06098 -0.03658 0.000001000.00000 148 D74 0.07710 -0.03552 0.000001000.00000 149 D75 0.07743 -0.02292 0.000001000.00000 150 D76 0.05640 -0.03869 0.000001000.00000 151 D77 0.07253 -0.03763 0.000001000.00000 152 D78 0.07286 -0.02503 0.000001000.00000 153 D79 -0.02831 -0.21952 0.000001000.00000 154 D80 -0.03028 -0.22307 0.000001000.00000 155 D81 0.05150 0.13107 0.000001000.00000 156 D82 0.06459 0.10797 0.000001000.00000 157 D83 0.00982 -0.02485 0.000001000.00000 158 D84 0.02348 0.01609 0.000001000.00000 159 D85 -0.01557 -0.03530 0.000001000.00000 160 D86 -0.00190 0.00563 0.000001000.00000 RFO step: Lambda0=7.064430503D-03 Lambda=-3.92022311D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.841 Iteration 1 RMS(Cart)= 0.14704115 RMS(Int)= 0.01972138 Iteration 2 RMS(Cart)= 0.02605509 RMS(Int)= 0.00365900 Iteration 3 RMS(Cart)= 0.00075400 RMS(Int)= 0.00360186 Iteration 4 RMS(Cart)= 0.00000238 RMS(Int)= 0.00360186 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00360186 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.44525 -0.01826 0.00000 -0.20051 -0.20075 3.24450 R2 2.93798 0.00510 0.00000 0.02472 0.01537 2.95335 R3 2.05587 0.00073 0.00000 -0.00115 -0.00115 2.05472 R4 2.84787 0.00353 0.00000 0.00333 -0.00061 2.84726 R5 2.05317 0.00066 0.00000 0.00403 0.00403 2.05719 R6 2.98519 0.00097 0.00000 0.00134 0.00311 2.98830 R7 2.83341 -0.00137 0.00000 0.01061 0.01131 2.84473 R8 3.06428 -0.00727 0.00000 -0.09607 -0.09813 2.96616 R9 2.06180 0.00104 0.00000 0.00338 0.00338 2.06518 R10 2.96831 -0.00010 0.00000 0.00219 -0.00073 2.96759 R11 2.89839 0.00113 0.00000 0.01278 0.01555 2.91394 R12 2.05627 0.00081 0.00000 0.00377 0.00377 2.06004 R13 2.86089 0.00291 0.00000 0.01545 0.01673 2.87762 R14 2.06525 0.00057 0.00000 -0.00043 -0.00043 2.06483 R15 2.05449 -0.00769 0.00000 -0.00910 -0.00910 2.04538 R16 2.82582 0.00602 0.00000 0.01058 0.01000 2.83582 R17 2.06399 0.00045 0.00000 -0.00058 -0.00058 2.06340 R18 2.06114 0.00105 0.00000 0.00420 0.00420 2.06534 R19 2.67177 0.00064 0.00000 -0.01378 -0.01033 2.66144 R20 2.26172 -0.00009 0.00000 -0.00032 -0.00032 2.26141 R21 2.67679 -0.00065 0.00000 -0.02569 -0.01944 2.65735 R22 2.25894 0.00001 0.00000 0.00291 0.00291 2.26185 R23 2.05463 -0.00024 0.00000 -0.00069 -0.00069 2.05394 R24 2.55685 -0.00645 0.00000 -0.01228 -0.00792 2.54893 R25 2.05312 0.00011 0.00000 -0.00049 -0.00049 2.05263 A1 1.97128 -0.00368 0.00000 0.00085 -0.00430 1.96698 A2 1.68564 0.00363 0.00000 0.00979 0.01060 1.69624 A3 1.96025 0.00447 0.00000 -0.00499 0.00422 1.96447 A4 2.04285 -0.00051 0.00000 -0.01858 -0.01529 2.02756 A5 1.83862 -0.00007 0.00000 0.00673 -0.00207 1.83655 A6 1.96830 -0.00349 0.00000 0.00562 0.00784 1.97614 A7 1.77191 -0.00178 0.00000 0.00771 0.01149 1.78341 A8 1.98952 0.00424 0.00000 0.05507 0.05339 2.04291 A9 1.65157 0.00331 0.00000 -0.00451 -0.00878 1.64279 A10 2.04693 -0.00052 0.00000 -0.03712 -0.03906 2.00788 A11 2.15343 -0.00155 0.00000 -0.01987 -0.01800 2.13543 A12 1.81408 -0.00191 0.00000 0.01637 0.01641 1.83050 A13 2.01464 0.00205 0.00000 0.01746 0.02065 2.03529 A14 1.85474 0.00201 0.00000 -0.00911 -0.01046 1.84427 A15 1.67804 -0.00256 0.00000 0.02526 0.02228 1.70032 A16 1.94398 -0.00220 0.00000 -0.00838 -0.00827 1.93571 A17 1.91162 0.00097 0.00000 -0.01700 -0.01570 1.89592 A18 2.04962 0.00000 0.00000 -0.00197 -0.00284 2.04678 A19 1.75884 0.00417 0.00000 0.05510 0.04981 1.80864 A20 2.02293 -0.00073 0.00000 -0.00541 -0.00109 2.02184 A21 1.70466 -0.00122 0.00000 0.01672 0.01245 1.71712 A22 1.89021 -0.00194 0.00000 0.00174 -0.00164 1.88858 A23 2.20055 -0.00114 0.00000 -0.05748 -0.04932 2.15123 A24 1.88458 0.00110 0.00000 -0.00450 -0.00528 1.87929 A25 2.04112 0.00018 0.00000 -0.01211 -0.01059 2.03053 A26 1.84977 0.00134 0.00000 -0.00334 -0.00310 1.84668 A27 1.83991 -0.00279 0.00000 0.01875 0.01543 1.85534 A28 1.79498 -0.00092 0.00000 0.01244 0.01202 1.80700 A29 2.08543 0.00244 0.00000 -0.00337 -0.00072 2.08471 A30 1.82685 -0.00014 0.00000 -0.01432 -0.01519 1.81167 A31 1.78374 0.00184 0.00000 0.04598 0.04177 1.82551 A32 1.79550 -0.00125 0.00000 -0.00389 -0.00361 1.79189 A33 2.07345 -0.00034 0.00000 -0.01994 -0.01754 2.05591 A34 1.84181 0.00187 0.00000 -0.00004 0.00231 1.84412 A35 2.09017 -0.00194 0.00000 -0.01970 -0.01956 2.07061 A36 1.84697 0.00010 0.00000 -0.00032 -0.00123 1.84574 A37 1.88197 0.00184 0.00000 -0.01891 -0.03598 1.84599 A38 2.26919 -0.00057 0.00000 0.01186 0.02035 2.28954 A39 2.13201 -0.00127 0.00000 0.00703 0.01557 2.14757 A40 1.86844 0.00484 0.00000 0.00355 -0.00481 1.86364 A41 2.25724 -0.00242 0.00000 0.00332 0.00523 2.26247 A42 2.11683 -0.00230 0.00000 0.01256 0.01593 2.13276 A43 1.80912 0.00043 0.00000 -0.01817 -0.02320 1.78592 A44 2.04594 0.00041 0.00000 0.00066 0.00123 2.04717 A45 2.04454 0.00159 0.00000 0.01423 0.01196 2.05650 A46 2.10089 -0.00056 0.00000 0.00543 0.00553 2.10642 A47 1.94369 -0.00006 0.00000 -0.01228 -0.01541 1.92828 A48 2.16382 -0.00017 0.00000 0.00007 0.00148 2.16530 A49 2.14503 0.00063 0.00000 0.00763 0.00888 2.15391 D1 -3.10016 0.00067 0.00000 -0.14071 -0.14195 3.04107 D2 0.96529 0.00008 0.00000 -0.13259 -0.13411 0.83118 D3 -0.91078 -0.00038 0.00000 -0.16107 -0.16080 -1.07158 D4 -0.95191 0.00067 0.00000 -0.15626 -0.15536 -1.10727 D5 3.11355 0.00007 0.00000 -0.14815 -0.14752 2.96603 D6 1.23748 -0.00038 0.00000 -0.17662 -0.17421 1.06326 D7 1.10656 0.00017 0.00000 -0.14647 -0.13924 0.96732 D8 -1.11117 -0.00043 0.00000 -0.13835 -0.13140 -1.24257 D9 -2.98724 -0.00088 0.00000 -0.16683 -0.15809 3.13785 D10 -0.26710 -0.00021 0.00000 0.18835 0.19277 -0.07433 D11 1.76797 -0.00022 0.00000 0.22315 0.22307 1.99104 D12 -2.52017 0.00007 0.00000 0.22582 0.22389 -2.29627 D13 -2.20174 -0.00199 0.00000 0.18709 0.19190 -2.00983 D14 -0.16666 -0.00199 0.00000 0.22189 0.22221 0.05554 D15 1.82839 -0.00170 0.00000 0.22456 0.22303 2.05141 D16 1.87856 0.00308 0.00000 0.18726 0.19402 2.07258 D17 -2.36955 0.00307 0.00000 0.22206 0.22432 -2.14523 D18 -0.37450 0.00336 0.00000 0.22473 0.22514 -0.14936 D19 2.10875 -0.00076 0.00000 -0.28537 -0.28967 1.81908 D20 -1.03969 -0.00139 0.00000 -0.29053 -0.29610 -1.33579 D21 -0.04396 0.00115 0.00000 -0.28796 -0.28548 -0.32944 D22 3.09079 0.00052 0.00000 -0.29312 -0.29192 2.79887 D23 -2.29196 0.00427 0.00000 -0.27307 -0.26964 -2.56160 D24 0.84278 0.00364 0.00000 -0.27823 -0.27608 0.56670 D25 -0.25254 -0.00399 0.00000 -0.07698 -0.07279 -0.32534 D26 -2.16004 -0.00619 0.00000 -0.09035 -0.08770 -2.24774 D27 2.09135 -0.00523 0.00000 -0.07658 -0.07456 2.01678 D28 -2.31890 -0.00465 0.00000 -0.10396 -0.10093 -2.41983 D29 2.05678 -0.00685 0.00000 -0.11733 -0.11583 1.94095 D30 0.02499 -0.00588 0.00000 -0.10356 -0.10270 -0.07772 D31 1.52109 0.00031 0.00000 -0.05488 -0.05459 1.46649 D32 -0.38641 -0.00189 0.00000 -0.06825 -0.06950 -0.45591 D33 -2.41821 -0.00093 0.00000 -0.05448 -0.05637 -2.47457 D34 1.12303 0.00177 0.00000 0.01047 0.00778 1.13081 D35 -1.76100 0.00002 0.00000 0.02834 0.02653 -1.73446 D36 2.99156 0.00149 0.00000 0.01105 0.01066 3.00223 D37 0.10753 -0.00025 0.00000 0.02891 0.02942 0.13695 D38 -0.90380 -0.00334 0.00000 -0.04951 -0.04934 -0.95314 D39 2.49536 -0.00508 0.00000 -0.03164 -0.03059 2.46477 D40 -3.02883 -0.00180 0.00000 -0.14831 -0.14529 3.10907 D41 1.12337 -0.00225 0.00000 -0.17099 -0.16975 0.95361 D42 -1.14622 -0.00045 0.00000 -0.10581 -0.11189 -1.25811 D43 -0.86450 -0.00171 0.00000 -0.15444 -0.15032 -1.01482 D44 -2.99549 -0.00217 0.00000 -0.17712 -0.17478 3.11291 D45 1.01811 -0.00037 0.00000 -0.11194 -0.11692 0.90119 D46 1.24631 -0.00215 0.00000 -0.14910 -0.14762 1.09868 D47 -0.88469 -0.00260 0.00000 -0.17178 -0.17209 -1.05677 D48 3.12891 -0.00080 0.00000 -0.10660 -0.11422 3.01469 D49 -2.15844 -0.00708 0.00000 -0.09656 -0.09995 -2.25840 D50 -0.17063 -0.00722 0.00000 -0.08989 -0.09281 -0.26344 D51 1.76019 -0.00797 0.00000 -0.09952 -0.10474 1.65545 D52 0.04918 -0.00453 0.00000 -0.08649 -0.08675 -0.03756 D53 2.03700 -0.00466 0.00000 -0.07982 -0.07961 1.95739 D54 -2.31537 -0.00542 0.00000 -0.08945 -0.09153 -2.40690 D55 2.27315 -0.00522 0.00000 -0.12065 -0.11916 2.15399 D56 -2.02222 -0.00536 0.00000 -0.11398 -0.11202 -2.13424 D57 -0.09141 -0.00611 0.00000 -0.12361 -0.12394 -0.21535 D58 1.46465 0.00611 0.00000 0.07098 0.07333 1.53797 D59 -1.23220 0.00297 0.00000 0.02341 0.02663 -1.20557 D60 -0.62564 0.00472 0.00000 0.04528 0.04522 -0.58042 D61 2.96070 0.00158 0.00000 -0.00230 -0.00148 2.95922 D62 -2.86513 0.00692 0.00000 0.07489 0.07357 -2.79156 D63 0.72121 0.00378 0.00000 0.02731 0.02687 0.74807 D64 0.69723 -0.00515 0.00000 -0.09621 -0.10191 0.59533 D65 -2.13852 -0.00547 0.00000 -0.16950 -0.17186 -2.31038 D66 -1.21149 -0.00912 0.00000 -0.15862 -0.15534 -1.36683 D67 2.23595 -0.00943 0.00000 -0.23191 -0.22529 2.01065 D68 2.79991 -0.00614 0.00000 -0.09614 -0.09929 2.70062 D69 -0.03584 -0.00645 0.00000 -0.16943 -0.16925 -0.20509 D70 -0.89351 0.00483 0.00000 0.13044 0.13138 -0.76213 D71 0.97850 0.00471 0.00000 0.14268 0.14361 1.12211 D72 3.05548 0.00512 0.00000 0.12971 0.13164 -3.09606 D73 3.04908 0.00522 0.00000 0.13172 0.13140 -3.10271 D74 -1.36210 0.00511 0.00000 0.14396 0.14363 -1.21847 D75 0.71488 0.00551 0.00000 0.13100 0.13166 0.84654 D76 1.05359 0.00517 0.00000 0.12833 0.12773 1.18132 D77 2.92560 0.00506 0.00000 0.14057 0.13996 3.06556 D78 -1.28060 0.00546 0.00000 0.12760 0.12798 -1.15262 D79 0.48276 -0.00499 0.00000 0.23104 0.22759 0.71035 D80 -2.65263 -0.00443 0.00000 0.23568 0.23332 -2.41932 D81 -0.76504 0.00591 0.00000 -0.08239 -0.07546 -0.84050 D82 2.10054 0.00603 0.00000 -0.01804 -0.01378 2.08675 D83 -0.14320 0.00212 0.00000 0.05920 0.05951 -0.08368 D84 2.74408 0.00370 0.00000 0.04030 0.03966 2.78374 D85 -2.82537 -0.00141 0.00000 0.01122 0.01222 -2.81315 D86 0.06190 0.00017 0.00000 -0.00768 -0.00763 0.05427 Item Value Threshold Converged? Maximum Force 0.018265 0.000450 NO RMS Force 0.003775 0.000300 NO Maximum Displacement 1.040491 0.001800 NO RMS Displacement 0.159622 0.001200 NO Predicted change in Energy=-2.190345D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.097985 0.823199 2.509044 2 6 0 1.343647 0.056046 3.407711 3 6 0 1.428613 2.652043 3.482137 4 6 0 0.218876 2.381330 2.519346 5 1 0 0.294500 0.333233 1.558488 6 1 0 0.437428 2.847357 1.558392 7 1 0 1.721144 3.696059 3.619150 8 1 0 1.039476 -0.988745 3.376304 9 6 0 1.034448 1.995898 4.853340 10 1 0 1.134218 2.627384 5.739442 11 1 0 -0.029830 1.807663 4.794986 12 6 0 1.641251 0.623402 4.853456 13 1 0 2.721817 0.778878 4.831917 14 1 0 1.452808 -0.032547 5.707104 15 6 0 -1.274617 0.529157 3.056462 16 6 0 -1.223549 2.713568 2.876920 17 8 0 -1.673270 1.695985 3.736980 18 8 0 -1.971551 3.503076 2.377132 19 8 0 -1.964117 -0.445347 2.972888 20 6 0 2.512026 1.942741 2.644969 21 1 0 3.024001 2.532975 1.889424 22 6 0 2.450493 0.599102 2.543939 23 1 0 2.936551 0.035951 1.752457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.716916 0.000000 3 C 2.462143 2.598453 0.000000 4 C 1.562848 2.731529 1.569623 0.000000 5 H 1.087308 2.144100 3.219241 2.263552 0.000000 6 H 2.261896 3.468808 2.172875 1.090127 2.518183 7 H 3.481423 3.665639 1.092848 2.279231 4.194072 8 H 2.218487 1.088620 3.663054 3.572837 2.367925 9 C 2.783507 2.438949 1.570379 2.502248 3.764043 10 H 3.842439 3.477443 2.276556 3.356697 4.842379 11 H 2.492196 2.622810 2.136260 2.359976 3.571281 12 C 2.813869 1.581342 2.457868 3.249851 3.571379 13 H 3.504597 2.109550 2.646323 3.765707 4.099488 14 H 3.577071 2.303687 3.486845 4.184638 4.322786 15 C 1.506706 2.683751 3.463422 2.439172 2.178173 16 C 2.335654 3.732915 2.721035 1.522771 3.115883 17 O 2.325280 3.449581 3.255867 2.352137 3.236516 18 O 3.388528 4.892306 3.675107 2.465058 3.981592 19 O 2.465081 3.373688 4.622096 3.600175 2.776340 20 C 2.664479 2.346594 1.541993 2.338093 2.947606 21 H 3.445117 3.356183 2.257471 2.878980 3.521159 22 C 2.363415 1.505364 2.477704 2.856056 2.385394 23 H 3.041322 2.297306 3.479886 3.670787 2.665790 6 7 8 9 10 6 H 0.000000 7 H 2.571953 0.000000 8 H 4.287533 4.740362 0.000000 9 C 3.455154 2.210277 3.330128 0.000000 10 H 4.244418 2.445852 4.320855 1.092660 0.000000 11 H 3.431448 2.830997 3.313000 1.082370 1.708493 12 C 4.153626 3.312268 2.267847 1.500652 2.248999 13 H 4.495886 3.313924 2.841403 2.080579 2.600201 14 H 5.151374 4.281829 2.552995 2.240208 2.679138 15 C 3.247978 4.395506 2.785920 3.272900 4.171741 16 C 2.124914 3.191772 4.367812 3.085422 3.709518 17 O 3.244526 3.941603 3.833648 2.944137 3.572024 18 O 2.627449 3.900750 5.499190 4.176029 4.660233 19 O 4.313944 5.581223 3.078895 4.299670 5.166737 20 C 2.510565 2.156072 3.361081 2.657624 3.455844 21 H 2.626552 2.458079 4.307164 3.609927 4.289853 22 C 3.174647 3.358448 2.281460 3.047877 4.007212 23 H 3.766600 4.284641 2.699218 4.132174 5.085271 11 12 13 14 15 11 H 0.000000 12 C 2.049001 0.000000 13 H 2.937911 1.091907 0.000000 14 H 2.533091 1.092929 1.742052 0.000000 15 C 2.491292 3.426420 4.380192 3.844511 0.000000 16 C 2.434051 4.059872 4.809464 4.765918 2.192372 17 O 1.957740 3.658279 4.621338 4.079409 1.408373 18 O 3.534222 5.241855 5.956083 5.942692 3.129121 19 O 3.483899 4.204454 5.187744 4.395647 1.196684 20 C 3.331944 2.715939 2.486228 3.794783 4.062784 21 H 4.277179 3.787342 3.438959 4.860580 4.884197 22 C 3.560876 2.447312 2.311013 3.376384 3.760853 23 H 4.603842 3.411613 3.175079 4.224384 4.435946 16 17 18 19 20 16 C 0.000000 17 O 1.406210 0.000000 18 O 1.196921 2.281170 0.000000 19 O 3.245981 2.292101 3.993122 0.000000 20 C 3.821321 4.332446 4.754877 5.083931 0.000000 21 H 4.364567 5.116481 5.112192 5.909790 1.086896 22 C 4.252108 4.430793 5.292955 4.556715 1.348837 23 H 5.073508 5.286256 6.041576 5.073229 2.147708 21 22 23 21 H 0.000000 22 C 2.120652 0.000000 23 H 2.502306 1.086202 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 6 0 0.099933 0.544157 -0.800611 2 6 0 -1.385631 1.161125 -0.200402 3 6 0 -1.014568 -1.364661 0.284033 4 6 0 0.259982 -0.990495 -0.552172 5 1 0 -0.033326 0.851148 -1.835134 6 1 0 0.278147 -1.616922 -1.444156 7 1 0 -1.132816 -2.417633 0.551586 8 1 0 -1.272373 2.231518 -0.363263 9 6 0 -0.958914 -0.462894 1.568482 10 1 0 -1.078383 -0.975278 2.526133 11 1 0 0.050612 -0.075071 1.612927 12 6 0 -1.794510 0.747344 1.270055 13 1 0 -2.813506 0.377197 1.140058 14 1 0 -1.859536 1.537453 2.022381 15 6 0 1.297429 1.178634 -0.142124 16 6 0 1.666580 -0.975490 0.030998 17 8 0 1.789716 0.218697 0.763243 18 8 0 2.611448 -1.659634 -0.236940 19 8 0 1.805743 2.250901 -0.296765 20 6 0 -2.066400 -1.007040 -0.785312 21 1 0 -2.342586 -1.784846 -1.492477 22 6 0 -2.231826 0.295287 -1.095052 23 1 0 -2.683933 0.636912 -2.021727 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3520452 0.8249012 0.6809148 Standard basis: 6-31G(d,p) (6D, 7F) There are 245 symmetry adapted cartesian basis functions of A symmetry. There are 245 symmetry adapted basis functions of A symmetry. 245 basis functions, 434 primitive gaussians, 245 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 831.0661818943 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 245 RedAO= T EigKep= 9.53D-04 NBF= 245 NBsUse= 245 1.00D-06 EigRej= -1.00D+00 NBFU= 245 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\final project\Dielsalder_react_prod_exo_Qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.993146 -0.109459 0.000417 0.040995 Ang= -13.42 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.682934531 A.U. after 16 cycles NFock= 16 Conv=0.35D-08 -V/T= 2.0090