Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4444. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 13-Oct-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\part1.2\Boat_transopt_changegeo. chk Default route: MaxDisk=10GB ------------------------------------------------------------------ # opt=qst2 freq hf/3-21g geom=connectivity integral=grid=ultrafine ------------------------------------------------------------------ 1/5=1,18=20,27=202,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,18=20,27=202/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-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=1,18=20,27=202/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.96159 -1.19719 -2.37792 C 1.07743 -0.37473 -1.33467 C 0.02565 -0.95304 -0.42808 C -1.10346 0.05555 -0.10459 C -0.89737 1.38927 -0.76889 C -1.98951 1.43889 -1.53243 H 1.57664 -1.08624 -3.26709 H 1.72329 0.48804 -1.15949 H -0.06534 2.08574 -0.64705 H -2.72577 0.63717 -1.5292 H -2.19435 2.28221 -2.1867 H 0.24771 -2.0189 -2.3811 H 0.48479 -1.27013 0.51956 H -0.40456 -1.85344 -0.88605 H -2.07121 -0.3647 -0.40855 H -1.14527 0.18592 0.98657 ----------------------- Boat_transopt_changegeo ----------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.04142 0.0083 -0.08696 C -0.84717 1.35918 -0.71942 C -1.9648 1.43923 -1.44242 C 0.93231 -1.19342 -2.46647 C 1.0915 -0.40253 -1.40468 C 0.06704 -0.99897 -0.47877 H -1.04405 0.10722 1.0083 H -0.00546 2.04549 -0.60685 H 1.75045 0.44987 -1.22752 H -0.38659 -1.8824 -0.94709 H 0.55618 -1.34694 0.44266 H -2.02275 -0.39559 -0.36875 H -2.18507 2.30274 -2.06456 H -2.70735 0.64335 -1.43644 H 0.21173 -2.00927 -2.46825 H 1.51692 -1.06133 -3.37311 Iteration 1 RMS(Cart)= 0.16444601 RMS(Int)= 0.93728088 Iteration 2 RMS(Cart)= 0.08296297 RMS(Int)= 0.92032756 Iteration 3 RMS(Cart)= 0.06727244 RMS(Int)= 0.90962881 Iteration 4 RMS(Cart)= 0.06072838 RMS(Int)= 0.90388573 Iteration 5 RMS(Cart)= 0.05593507 RMS(Int)= 0.90222999 Iteration 6 RMS(Cart)= 0.04646295 RMS(Int)= 0.90393360 Iteration 7 RMS(Cart)= 0.03872235 RMS(Int)= 0.90781815 Iteration 8 RMS(Cart)= 0.03369598 RMS(Int)= 0.91213616 Iteration 9 RMS(Cart)= 0.02335815 RMS(Int)= 0.91542403 Iteration 10 RMS(Cart)= 0.00332316 RMS(Int)= 0.91682230 Iteration 11 RMS(Cart)= 0.00142205 RMS(Int)= 0.91735453 Iteration 12 RMS(Cart)= 0.00067130 RMS(Int)= 0.91756409 Iteration 13 RMS(Cart)= 0.00035593 RMS(Int)= 0.91765178 Iteration 14 RMS(Cart)= 0.00020432 RMS(Int)= 0.91769140 Iteration 15 RMS(Cart)= 0.00012229 RMS(Int)= 0.91771084 Iteration 16 RMS(Cart)= 0.00007461 RMS(Int)= 0.91772112 Iteration 17 RMS(Cart)= 0.00004592 RMS(Int)= 0.91772687 Iteration 18 RMS(Cart)= 0.00002839 RMS(Int)= 0.91773023 Iteration 19 RMS(Cart)= 0.00001759 RMS(Int)= 0.91773223 Iteration 20 RMS(Cart)= 0.00001091 RMS(Int)= 0.91773345 Iteration 21 RMS(Cart)= 0.00000677 RMS(Int)= 0.91773420 Iteration 22 RMS(Cart)= 0.00000420 RMS(Int)= 0.91773467 Iteration 23 RMS(Cart)= 0.00000261 RMS(Int)= 0.91773495 Iteration 24 RMS(Cart)= 0.00000162 RMS(Int)= 0.91773513 Iteration 25 RMS(Cart)= 0.00000101 RMS(Int)= 0.91773524 Iteration 26 RMS(Cart)= 0.00000063 RMS(Int)= 0.91773531 Iteration 1 RMS(Cart)= 0.00000039 RMS(Int)= 0.91773535 Iteration 1 RMS(Cart)= 0.00000024 RMS(Int)= 0.91773538 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.91773539 Iteration 1 RMS(Cart)= 0.00000009 RMS(Int)= 0.91773540 Iteration 1 RMS(Cart)= 0.00000006 RMS(Int)= 0.91773541 Iteration 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.91773541 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.91773542 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.91773542 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.91773542 Var Old X New X DQ Goal DQ Act. Rel. Err. Overall 1 2.5200 2.6786 0.1613 0.1587 0.9838 2 7.6464 5.3204 -2.3604 -2.3261 0.9855 3 2.0538 2.0660 0.0122 0.0122 1.0000 4 2.0570 2.0659 0.0089 0.0089 5 2.8425 2.6834 -0.1613 -0.1591 0.9865 6 2.0633 2.0633 0.0000 0.0000 7 2.9256 5.2517 2.3604 2.3261 0.9855 8 2.0782 2.0660 -0.0122 -0.0122 1.0000 9 2.0749 2.0659 -0.0089 -0.0089 10 2.8425 2.6834 -0.1613 -0.1591 0.9865 11 2.0749 2.0659 -0.0089 -0.0089 12 2.0782 2.0660 -0.0122 -0.0122 1.0000 13 2.5200 2.6786 0.1613 0.1587 0.9838 14 2.0633 2.0633 0.0000 0.0000 15 2.0570 2.0659 0.0089 0.0089 16 2.0538 2.0660 0.0122 0.0122 1.0000 17 1.0450 1.4945 0.4607 0.4495 0.9757 18 2.1270 2.0591 -0.1055 -0.0679 0.6434 19 2.1233 2.1405 -0.1040 0.0172 -0.1654 20 2.1143 1.9133 -0.1130 -0.2011 1.7799 21 1.5849 1.6388 0.1641 0.0539 0.3288 22 2.0329 2.0238 -0.0857 -0.0091 0.1063 23 1.7453 1.7460 0.0000 0.0006 24 2.2973 2.2692 -0.0284 -0.0281 0.9885 25 2.2404 2.2680 0.0284 0.0276 0.9705 26 1.9665 1.5075 -0.4607 -0.4590 0.9962 27 1.9159 2.0227 0.1055 0.1068 1.0125 28 1.9154 2.1054 0.1040 0.1899 1.8269 29 1.8884 2.0834 0.1130 0.1950 1.7259 30 1.9131 1.8172 -0.1641 -0.0958 0.5841 31 1.8614 1.8986 0.0857 0.0372 0.4339 32 1.9665 1.5075 -0.4607 -0.4590 0.9962 33 1.9131 1.8172 -0.1641 -0.0958 0.5841 34 1.8884 2.0834 0.1130 0.1950 1.7259 35 1.9154 2.1054 0.1040 0.1899 1.8269 36 1.9159 2.0227 0.1055 0.1068 1.0125 37 1.8614 1.8986 0.0857 0.0372 0.4339 38 1.7453 1.7460 0.0000 0.0006 39 2.2404 2.2680 0.0284 0.0276 0.9705 40 2.2973 2.2692 -0.0284 -0.0281 0.9885 41 1.0450 1.4945 0.4607 0.4495 0.9757 42 1.5849 1.6388 0.1641 0.0539 0.3288 43 2.1143 1.9133 -0.1130 -0.2011 1.7799 44 2.1233 2.1405 -0.1040 0.0172 -0.1654 45 2.1270 2.0591 -0.1055 -0.0679 0.6434 46 2.0329 2.0238 -0.0857 -0.0091 0.1063 47 1.2130 1.6488 0.4285 0.4358 1.0171 48 -1.9123 -1.4905 0.4281 0.4218 0.9853 49 3.1343 -2.7158 -2.6209 -5.8501 2.2321 50 0.0090 0.4280 0.5203 0.4190 0.8053 51 -0.0122 0.0460 -0.0274 0.0583 -2.1268 52 -3.1375 -3.0933 3.1138 0.0442 0.0142 53 0.0000 0.0000 0.0000 0.0000 54 -2.2127 -2.1377 0.0372 0.0750 2.0159 55 1.9417 2.0626 0.0898 0.1209 1.3451 56 -1.9417 -2.0626 -0.0898 -0.1209 1.3451 57 2.1287 2.0829 -0.0527 -0.0459 0.8713 58 0.0000 0.0000 0.0000 0.0000 59 2.2127 2.1377 -0.0372 -0.0750 2.0159 60 0.0000 0.0000 0.0000 0.0000 61 -2.1287 -2.0829 0.0527 0.0459 0.8713 62 -2.0700 -1.6597 0.4285 0.4103 0.9576 63 2.1075 2.5112 -2.6209 0.4037 -0.1540 64 0.0670 0.1602 -0.0274 0.0932 -3.4030 65 1.0561 1.4797 0.4281 0.4236 0.9894 66 -1.0496 -0.6327 0.5203 0.4169 0.8013 67 -3.0901 -2.9836 3.1138 0.1065 0.0342 68 0.0000 0.0000 0.0000 0.0000 69 2.1383 2.1065 0.0372 -0.0318 -0.8555 70 -2.1214 -2.0561 0.0898 0.0654 0.7275 71 2.1214 2.0561 -0.0898 -0.0654 0.7275 72 -2.0234 -2.1206 -0.0527 -0.0972 1.8456 73 0.0000 0.0000 0.0000 0.0000 74 -2.1383 -2.1065 -0.0372 0.0318 -0.8555 75 0.0000 0.0000 0.0000 0.0000 76 2.0234 2.1206 0.0527 0.0972 1.8456 77 2.0700 1.6597 -0.4285 -0.4103 0.9576 78 -1.0561 -1.4797 -0.4281 -0.4236 0.9894 79 -0.0670 -0.1602 0.0274 -0.0932 -3.4030 80 3.0901 2.9836 -3.1138 -0.1065 0.0342 81 -2.1075 -2.5112 2.6209 -0.4037 -0.1540 82 1.0496 0.6327 -0.5203 -0.4169 0.8013 83 -1.2130 -1.6488 -0.4285 -0.4358 1.0171 84 0.0122 -0.0460 0.0274 -0.0583 -2.1268 85 -3.1343 2.7158 2.6209 5.8501 2.2321 86 1.9123 1.4905 -0.4281 -0.4218 0.9853 87 3.1375 3.0933 -3.1138 -0.0442 0.0142 88 -0.0090 -0.4280 -0.5203 -0.4190 0.8053 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4175 1.3335 1.5042 estimate D2E/DX2 ! ! R2 R(1,6) 2.8154 4.0463 1.5482 estimate D2E/DX2 ! ! R3 R(1,7) 1.0933 1.0868 1.0997 estimate D2E/DX2 ! ! R4 R(1,12) 1.0932 1.0885 1.098 estimate D2E/DX2 ! ! R5 R(2,3) 1.42 1.5042 1.3335 estimate D2E/DX2 ! ! R6 R(2,8) 1.0919 1.0919 1.0919 estimate D2E/DX2 ! ! R7 R(3,4) 2.7791 1.5482 4.0463 estimate D2E/DX2 ! ! R8 R(3,13) 1.0933 1.0997 1.0868 estimate D2E/DX2 ! ! R9 R(3,14) 1.0932 1.098 1.0885 estimate D2E/DX2 ! ! R10 R(4,5) 1.42 1.5042 1.3335 estimate D2E/DX2 ! ! R11 R(4,15) 1.0932 1.098 1.0885 estimate D2E/DX2 ! ! R12 R(4,16) 1.0933 1.0997 1.0868 estimate D2E/DX2 ! ! R13 R(5,6) 1.4175 1.3335 1.5042 estimate D2E/DX2 ! ! R14 R(5,9) 1.0919 1.0919 1.0919 estimate D2E/DX2 ! ! R15 R(6,10) 1.0932 1.0885 1.098 estimate D2E/DX2 ! ! R16 R(6,11) 1.0933 1.0868 1.0997 estimate D2E/DX2 ! ! A1 A(2,1,6) 85.6302 59.8729 112.6708 estimate D2E/DX2 ! ! A2 A(2,1,7) 117.9749 121.8653 109.7727 estimate D2E/DX2 ! ! A3 A(2,1,12) 122.6442 121.659 109.7472 estimate D2E/DX2 ! ! A4 A(6,1,7) 109.6217 121.1429 108.197 estimate D2E/DX2 ! ! A5 A(6,1,12) 93.8985 90.8076 109.611 estimate D2E/DX2 ! ! A6 A(7,1,12) 115.953 116.4752 106.6521 estimate D2E/DX2 ! ! A7 A(1,2,3) 100.0362 100.0 100.0 estimate D2E/DX2 ! ! A8 A(1,2,8) 130.0152 131.6252 128.3676 estimate D2E/DX2 ! ! A9 A(3,2,8) 129.9484 128.3676 131.6252 estimate D2E/DX2 ! ! A10 A(2,3,4) 86.3729 112.6708 59.8729 estimate D2E/DX2 ! ! A11 A(2,3,13) 115.8944 109.7727 121.8653 estimate D2E/DX2 ! ! A12 A(2,3,14) 120.6282 109.7472 121.659 estimate D2E/DX2 ! ! A13 A(4,3,13) 119.3686 108.197 121.1429 estimate D2E/DX2 ! ! A14 A(4,3,14) 104.1194 109.611 90.8076 estimate D2E/DX2 ! ! A15 A(13,3,14) 108.7832 106.6521 116.4752 estimate D2E/DX2 ! ! A16 A(3,4,5) 86.3729 112.6708 59.8729 estimate D2E/DX2 ! ! A17 A(3,4,15) 104.1194 109.611 90.8076 estimate D2E/DX2 ! ! A18 A(3,4,16) 119.3686 108.197 121.1429 estimate D2E/DX2 ! ! A19 A(5,4,15) 120.6282 109.7472 121.659 estimate D2E/DX2 ! ! A20 A(5,4,16) 115.8944 109.7727 121.8653 estimate D2E/DX2 ! ! A21 A(15,4,16) 108.7832 106.6521 116.4752 estimate D2E/DX2 ! ! A22 A(4,5,6) 100.0362 100.0 100.0 estimate D2E/DX2 ! ! A23 A(4,5,9) 129.9484 128.3676 131.6252 estimate D2E/DX2 ! ! A24 A(6,5,9) 130.0152 131.6252 128.3676 estimate D2E/DX2 ! ! A25 A(1,6,5) 85.6302 59.8729 112.6708 estimate D2E/DX2 ! ! A26 A(1,6,10) 93.8985 90.8076 109.611 estimate D2E/DX2 ! ! A27 A(1,6,11) 109.6217 121.1429 108.197 estimate D2E/DX2 ! ! A28 A(5,6,10) 122.6442 121.659 109.7472 estimate D2E/DX2 ! ! A29 A(5,6,11) 117.9749 121.8653 109.7727 estimate D2E/DX2 ! ! A30 A(10,6,11) 115.953 116.4752 106.6521 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 94.4711 69.5014 118.5996 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -85.3994 -109.5652 -60.5104 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -155.6058 179.5813 -120.75 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 24.5237 0.5148 60.14 estimate D2E/DX2 ! ! D5 D(12,1,2,3) 2.6359 -0.7016 -3.8402 estimate D2E/DX2 ! ! D6 D(12,1,2,8) -177.2346 -179.7682 177.0498 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D8 D(2,1,6,10) -122.4824 -126.7781 -122.5163 estimate D2E/DX2 ! ! D9 D(2,1,6,11) 118.178 111.2537 121.5491 estimate D2E/DX2 ! ! D10 D(7,1,6,5) -118.178 -111.2537 -121.5491 estimate D2E/DX2 ! ! D11 D(7,1,6,10) 119.3396 121.9682 115.9346 estimate D2E/DX2 ! ! D12 D(7,1,6,11) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D13 D(12,1,6,5) 122.4824 126.7781 122.5163 estimate D2E/DX2 ! ! D14 D(12,1,6,10) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D15 D(12,1,6,11) -119.3396 -121.9682 -115.9346 estimate D2E/DX2 ! ! D16 D(1,2,3,4) -95.0918 -118.5996 -69.5014 estimate D2E/DX2 ! ! D17 D(1,2,3,13) 143.8785 120.75 -179.5813 estimate D2E/DX2 ! ! D18 D(1,2,3,14) 9.1805 3.8402 0.7016 estimate D2E/DX2 ! ! D19 D(8,2,3,4) 84.7788 60.5104 109.5652 estimate D2E/DX2 ! ! D20 D(8,2,3,13) -36.2509 -60.14 -0.5148 estimate D2E/DX2 ! ! D21 D(8,2,3,14) -170.9489 -177.0498 179.7682 estimate D2E/DX2 ! ! D22 D(2,3,4,5) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D23 D(2,3,4,15) 120.6935 122.5163 126.7781 estimate D2E/DX2 ! ! D24 D(2,3,4,16) -117.804 -121.5491 -111.2537 estimate D2E/DX2 ! ! D25 D(13,3,4,5) 117.804 121.5491 111.2537 estimate D2E/DX2 ! ! D26 D(13,3,4,15) -121.5025 -115.9346 -121.9682 estimate D2E/DX2 ! ! D27 D(13,3,4,16) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D28 D(14,3,4,5) -120.6935 -122.5163 -126.7781 estimate D2E/DX2 ! ! D29 D(14,3,4,15) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D30 D(14,3,4,16) 121.5025 115.9346 121.9682 estimate D2E/DX2 ! ! D31 D(3,4,5,6) 95.0918 118.5996 69.5014 estimate D2E/DX2 ! ! D32 D(3,4,5,9) -84.7788 -60.5104 -109.5652 estimate D2E/DX2 ! ! D33 D(15,4,5,6) -9.1805 -3.8402 -0.7016 estimate D2E/DX2 ! ! D34 D(15,4,5,9) 170.9489 177.0498 -179.7682 estimate D2E/DX2 ! ! D35 D(16,4,5,6) -143.8785 -120.75 179.5813 estimate D2E/DX2 ! ! D36 D(16,4,5,9) 36.2509 60.14 0.5148 estimate D2E/DX2 ! ! D37 D(4,5,6,1) -94.4711 -69.5014 -118.5996 estimate D2E/DX2 ! ! D38 D(4,5,6,10) -2.6359 0.7016 3.8402 estimate D2E/DX2 ! ! D39 D(4,5,6,11) 155.6058 -179.5813 120.75 estimate D2E/DX2 ! ! D40 D(9,5,6,1) 85.3994 109.5652 60.5104 estimate D2E/DX2 ! ! D41 D(9,5,6,10) 177.2346 179.7682 -177.0498 estimate D2E/DX2 ! ! D42 D(9,5,6,11) -24.5237 -0.5148 -60.14 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 100. 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 0.468535 -0.780000 -2.454143 2 6 0 1.031893 -0.380563 -1.216288 3 6 0 0.500207 -1.386261 -0.366420 4 6 0 -1.526649 0.424234 0.214273 5 6 0 -0.863929 1.312886 -0.673137 6 6 0 -1.584825 1.054171 -1.865856 7 1 0 0.979702 -0.476954 -3.371818 8 1 0 1.686203 0.461520 -0.981867 9 1 0 -0.034037 1.998130 -0.489020 10 1 0 -2.375808 0.301862 -1.925426 11 1 0 -1.609177 1.835571 -2.630106 12 1 0 -0.214028 -1.629155 -2.544775 13 1 0 1.158204 -1.730056 0.436140 14 1 0 -0.024725 -2.248988 -0.785133 15 1 0 -2.440587 -0.091011 -0.092990 16 1 0 -1.650743 0.779045 1.240901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417464 0.000000 3 C 2.174199 1.419998 0.000000 4 C 3.542792 3.039792 2.779073 0.000000 5 C 3.054114 2.599408 3.039792 1.419998 0.000000 6 C 2.815413 3.054114 3.542792 2.174199 1.417464 7 H 1.093278 2.158315 3.176346 4.466988 3.726309 8 H 2.278526 1.091869 2.280276 3.428491 2.706161 9 H 3.439810 2.706161 3.428491 2.280276 1.091869 10 H 3.088730 3.546971 3.681266 2.305289 2.208206 11 H 3.345005 3.726309 4.466988 3.176346 2.158315 12 H 1.093239 2.208206 2.305289 3.681266 3.546971 13 H 3.119612 2.137195 1.093278 3.449438 3.818247 14 H 2.277461 2.189372 1.093239 3.225012 3.661114 15 H 3.809559 3.661114 3.225012 1.093239 2.189372 16 H 4.536002 3.818247 3.449438 1.093278 2.137195 6 7 8 9 10 6 C 0.000000 7 H 3.345005 0.000000 8 H 3.439810 2.663033 0.000000 9 H 2.278526 3.932459 2.358663 0.000000 10 H 1.093239 3.736047 4.173215 3.228696 0.000000 11 H 1.093278 3.549676 3.932459 2.663033 1.853796 12 H 3.088730 1.853796 3.228696 4.173215 2.964070 13 H 4.536002 4.012814 2.663181 4.022031 4.711149 14 H 3.809559 3.292404 3.211360 4.257439 3.651671 15 H 2.277461 4.753740 4.257439 3.211360 1.875199 16 H 3.119612 5.456552 4.022031 2.663181 3.283147 11 12 13 14 15 11 H 0.000000 12 H 3.736047 0.000000 13 H 5.456552 3.283147 0.000000 14 H 4.753740 1.875199 1.777672 0.000000 15 H 3.292404 3.651671 3.989704 3.312448 0.000000 16 H 4.012814 4.711149 3.851417 3.989704 1.777672 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.893996 0.663592 1.407707 2 6 0 -0.496270 0.409228 1.299704 3 6 0 -0.496270 -1.007926 1.389536 4 6 0 -0.496270 -1.007926 -1.389536 5 6 0 -0.496270 0.409228 -1.299704 6 6 0 0.893996 0.663592 -1.407707 7 1 0 1.208966 1.644033 1.774838 8 1 0 -1.329849 1.104091 1.179332 9 1 0 -1.329849 1.104091 -1.179332 10 1 0 1.635775 -0.136039 -1.482035 11 1 0 1.208966 1.644033 -1.774838 12 1 0 1.635775 -0.136039 1.482035 13 1 0 -1.339043 -1.452346 1.925709 14 1 0 0.415417 -1.549105 1.656224 15 1 0 0.415417 -1.549105 -1.656224 16 1 0 -1.339043 -1.452346 -1.925709 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9139444 2.6964282 2.1281903 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.2054217137 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.76D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 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. Initial guess 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') 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") The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.431497354 A.U. after 13 cycles NFock= 13 Conv=0.60D-08 -V/T= 2.0039 ********************************************************************** 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') 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") The electronic state is 1-A'. Alpha occ. eigenvalues -- -11.18698 -11.18580 -11.17764 -11.17692 -11.17372 Alpha occ. eigenvalues -- -11.17309 -1.08356 -1.05952 -0.87877 -0.86025 Alpha occ. eigenvalues -- -0.78031 -0.75364 -0.64470 -0.63139 -0.57385 Alpha occ. eigenvalues -- -0.55977 -0.55703 -0.53853 -0.47428 -0.45858 Alpha occ. eigenvalues -- -0.45652 -0.32148 -0.21284 Alpha virt. eigenvalues -- 0.08084 0.13919 0.25072 0.26266 0.29035 Alpha virt. eigenvalues -- 0.29848 0.32934 0.33659 0.34670 0.36144 Alpha virt. eigenvalues -- 0.39535 0.40522 0.41701 0.49202 0.53737 Alpha virt. eigenvalues -- 0.53767 0.57781 0.87320 0.88117 0.96695 Alpha virt. eigenvalues -- 0.97814 0.98373 0.99488 1.03436 1.03548 Alpha virt. eigenvalues -- 1.09900 1.10861 1.12189 1.12888 1.16668 Alpha virt. eigenvalues -- 1.21170 1.22816 1.23304 1.28572 1.30012 Alpha virt. eigenvalues -- 1.33430 1.33831 1.34755 1.37012 1.39166 Alpha virt. eigenvalues -- 1.40185 1.42812 1.44681 1.59141 1.62319 Alpha virt. eigenvalues -- 1.68799 1.82860 1.89645 1.93780 2.37987 Alpha virt. eigenvalues -- 2.57081 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.348659 0.435742 -0.206284 -0.004831 -0.011546 0.047132 2 C 0.435742 5.390712 0.388379 -0.015943 -0.085955 -0.011546 3 C -0.206284 0.388379 5.362419 0.082014 -0.015943 -0.004831 4 C -0.004831 -0.015943 0.082014 5.362419 0.388379 -0.206284 5 C -0.011546 -0.085955 -0.015943 0.388379 5.390712 0.435742 6 C 0.047132 -0.011546 -0.004831 -0.206284 0.435742 5.348659 7 H 0.379415 -0.051439 0.006721 -0.000037 -0.000060 0.000512 8 H -0.019709 0.398288 -0.019232 0.000194 -0.001346 -0.000061 9 H -0.000061 -0.001346 0.000194 -0.019232 0.398288 -0.019709 10 H -0.001800 0.000239 0.000344 -0.012147 -0.047590 0.408587 11 H 0.000512 -0.000060 -0.000037 0.006721 -0.051439 0.379415 12 H 0.408587 -0.047590 -0.012147 0.000344 0.000239 -0.001800 13 H 0.006736 -0.054152 0.377136 0.000025 -0.000080 -0.000017 14 H -0.011897 -0.052504 0.408484 -0.001307 0.000274 0.000201 15 H 0.000201 0.000274 -0.001307 0.408484 -0.052504 -0.011897 16 H -0.000017 -0.000080 0.000025 0.377136 -0.054152 0.006736 7 8 9 10 11 12 1 C 0.379415 -0.019709 -0.000061 -0.001800 0.000512 0.408587 2 C -0.051439 0.398288 -0.001346 0.000239 -0.000060 -0.047590 3 C 0.006721 -0.019232 0.000194 0.000344 -0.000037 -0.012147 4 C -0.000037 0.000194 -0.019232 -0.012147 0.006721 0.000344 5 C -0.000060 -0.001346 0.398288 -0.047590 -0.051439 0.000239 6 C 0.000512 -0.000061 -0.019709 0.408587 0.379415 -0.001800 7 H 0.500558 -0.000805 0.000002 -0.000024 0.000039 -0.025906 8 H -0.000805 0.401622 0.000933 0.000008 0.000002 0.000770 9 H 0.000002 0.000933 0.401622 0.000770 -0.000805 0.000008 10 H -0.000024 0.000008 0.000770 0.464267 -0.025906 0.000227 11 H 0.000039 0.000002 -0.000805 -0.025906 0.500558 -0.000024 12 H -0.025906 0.000770 0.000008 0.000227 -0.000024 0.464267 13 H -0.000204 -0.001501 0.000006 0.000001 0.000000 0.000584 14 H 0.000641 0.000987 0.000005 -0.000005 0.000001 -0.003238 15 H 0.000001 0.000005 0.000987 -0.003238 0.000641 -0.000005 16 H 0.000000 0.000006 -0.001501 0.000584 -0.000204 0.000001 13 14 15 16 1 C 0.006736 -0.011897 0.000201 -0.000017 2 C -0.054152 -0.052504 0.000274 -0.000080 3 C 0.377136 0.408484 -0.001307 0.000025 4 C 0.000025 -0.001307 0.408484 0.377136 5 C -0.000080 0.000274 -0.052504 -0.054152 6 C -0.000017 0.000201 -0.011897 0.006736 7 H -0.000204 0.000641 0.000001 0.000000 8 H -0.001501 0.000987 0.000005 0.000006 9 H 0.000006 0.000005 0.000987 -0.001501 10 H 0.000001 -0.000005 -0.003238 0.000584 11 H 0.000000 0.000001 0.000641 -0.000204 12 H 0.000584 -0.003238 -0.000005 0.000001 13 H 0.526541 -0.037563 -0.000006 0.000007 14 H -0.037563 0.494673 0.000055 -0.000006 15 H -0.000006 0.000055 0.494673 -0.037563 16 H 0.000007 -0.000006 -0.037563 0.526541 Mulliken charges: 1 1 C -0.370838 2 C -0.293018 3 C -0.365936 4 C -0.365936 5 C -0.293018 6 C -0.370838 7 H 0.190584 8 H 0.239838 9 H 0.239838 10 H 0.215683 11 H 0.190584 12 H 0.215683 13 H 0.182486 14 H 0.201200 15 H 0.201200 16 H 0.182486 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.035429 2 C -0.053180 3 C 0.017751 4 C 0.017751 5 C -0.053180 6 C 0.035429 Electronic spatial extent (au): = 661.6413 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0068 Y= 0.6793 Z= 0.0000 Tot= 0.6793 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.6332 YY= -38.6535 ZZ= -40.2432 XY= -3.6842 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.8768 YY= -0.1435 ZZ= -1.7332 XY= -3.6842 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.3961 YYY= 4.2014 ZZZ= 0.0000 XYY= 0.4832 XXY= 1.4426 XXZ= 0.0000 XZZ= 1.4091 YZZ= -3.4164 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -182.1320 YYYY= -217.3399 ZZZZ= -559.3686 XXXY= -46.0206 XXXZ= 0.0000 YYYX= -42.7849 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -63.2469 XXZZ= -107.4186 YYZZ= -109.6045 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -10.5661 N-N= 2.182054217137D+02 E-N=-9.739694982194D+02 KE= 2.305339968600D+02 Symmetry A' KE= 1.154842834041D+02 Symmetry A" KE= 1.150497134559D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.040329583 0.058822064 -0.021799721 2 6 -0.058187191 -0.101030934 -0.046996296 3 6 0.037698699 0.014052563 0.054061907 4 6 0.027424681 0.023229865 0.057005407 5 6 -0.106616815 -0.057771006 -0.033121236 6 6 0.046678383 0.053150977 -0.023618649 7 1 -0.018445119 0.005541999 0.003768899 8 1 -0.008780439 -0.020364193 -0.006179970 9 1 -0.020674696 -0.009739606 -0.002772272 10 1 0.016631082 0.015254314 0.001693803 11 1 0.007592678 -0.017716353 -0.003690915 12 1 0.013950378 0.017648863 0.002461823 13 1 -0.018994994 0.013945814 0.011584889 14 1 0.001281529 0.021341413 0.006292237 15 1 0.022116268 0.002730711 0.000323096 16 1 0.017995971 -0.019096493 0.000986998 ------------------------------------------------------------------- Cartesian Forces: Max 0.106616815 RMS 0.034471139 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.145052897 RMS 0.028625310 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. ITU= 0 LST/QST climbing along tangent vector Eigenvalues --- 0.00580 0.01751 0.01841 0.01841 0.02340 Eigenvalues --- 0.03862 0.04140 0.04235 0.04380 0.05112 Eigenvalues --- 0.05361 0.05523 0.05685 0.06367 0.06756 Eigenvalues --- 0.06795 0.07533 0.07684 0.08322 0.08450 Eigenvalues --- 0.08476 0.11016 0.12473 0.13430 0.14246 Eigenvalues --- 0.15997 0.16000 0.21992 0.34435 0.34437 Eigenvalues --- 0.34437 0.34437 0.34441 0.34441 0.34441 Eigenvalues --- 0.34441 0.34597 0.34597 0.39482 0.40032 Eigenvalues --- 0.42226 0.427311000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D29 D14 D11 D15 D26 1 0.23298 0.22958 0.22309 0.22309 0.22281 D30 D12 D23 D28 D13 1 0.22281 0.21660 0.21637 0.21637 0.21376 QST in optimization variable space. Eigenvectors 1 and 6 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.04127 -0.04127 0.00690 0.03862 2 R2 -0.60279 0.60279 0.00000 0.01751 3 R3 0.00305 -0.00305 0.00000 0.01841 4 R4 0.00224 -0.00224 0.00265 0.01841 5 R5 -0.04113 0.04113 -0.00539 0.02340 6 R6 0.00000 0.00000 0.00000 0.00580 7 R7 0.60279 -0.60279 0.00000 0.04140 8 R8 -0.00305 0.00305 0.00000 0.04235 9 R9 -0.00224 0.00224 -0.00939 0.04380 10 R10 -0.04113 0.04113 0.00501 0.05112 11 R11 -0.00224 0.00224 0.00000 0.05361 12 R12 -0.00305 0.00305 0.00000 0.05523 13 R13 0.04127 -0.04127 0.01629 0.05685 14 R14 0.00000 0.00000 -0.00444 0.06367 15 R15 0.00224 -0.00224 0.00355 0.06756 16 R16 0.00305 -0.00305 0.00000 0.06795 17 A1 0.11400 -0.11400 0.00000 0.07533 18 A2 -0.01591 0.01591 0.00557 0.07684 19 A3 -0.01386 0.01386 -0.01092 0.08322 20 A4 -0.02408 0.02408 0.01292 0.08450 21 A5 0.02716 -0.02716 0.00000 0.08476 22 A6 -0.01445 0.01445 0.00000 0.11016 23 A7 0.00038 -0.00038 -0.00595 0.12473 24 A8 -0.00727 0.00727 0.00000 0.13430 25 A9 0.00689 -0.00689 0.00000 0.14246 26 A10 -0.11354 0.11354 0.00043 0.15997 27 A11 0.03369 -0.03369 0.00000 0.16000 28 A12 0.03622 -0.03622 0.12712 0.21992 29 A13 0.02177 -0.02177 0.00169 0.34435 30 A14 -0.03215 0.03215 0.00000 0.34437 31 A15 0.02307 -0.02307 -0.00878 0.34437 32 A16 -0.11354 0.11354 0.00000 0.34437 33 A17 -0.03215 0.03215 0.00111 0.34441 34 A18 0.02177 -0.02177 0.00000 0.34441 35 A19 0.03622 -0.03622 -0.02124 0.34441 36 A20 0.03369 -0.03369 0.00000 0.34441 37 A21 0.02307 -0.02307 -0.01503 0.34597 38 A22 0.00038 -0.00038 -0.00474 0.34597 39 A23 0.00689 -0.00689 0.00000 0.39482 40 A24 -0.00727 0.00727 0.00000 0.40032 41 A25 0.11400 -0.11400 0.00696 0.42226 42 A26 0.02716 -0.02716 -0.01506 0.42731 43 A27 -0.02408 0.02408 0.000001000.00000 44 A28 -0.01386 0.01386 0.000001000.00000 45 A29 -0.01591 0.01591 0.000001000.00000 46 A30 -0.01445 0.01445 0.000001000.00000 47 D1 0.09488 -0.09488 0.000001000.00000 48 D2 0.09483 -0.09483 0.000001000.00000 49 D3 0.12696 -0.12696 0.000001000.00000 50 D4 0.12691 -0.12691 0.000001000.00000 51 D5 -0.01097 0.01097 0.000001000.00000 52 D6 -0.01102 0.01102 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.01153 -0.01153 0.000001000.00000 55 D9 0.02196 -0.02196 0.000001000.00000 56 D10 -0.02196 0.02196 0.000001000.00000 57 D11 -0.01043 0.01043 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.01153 0.01153 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01043 -0.01043 0.000001000.00000 62 D16 0.09528 -0.09528 0.000001000.00000 63 D17 0.12326 -0.12326 0.000001000.00000 64 D18 -0.00664 0.00664 0.000001000.00000 65 D19 0.09530 -0.09530 0.000001000.00000 66 D20 0.12329 -0.12329 0.000001000.00000 67 D21 -0.00661 0.00661 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00608 -0.00608 0.000001000.00000 70 D24 0.02414 -0.02414 0.000001000.00000 71 D25 -0.02414 0.02414 0.000001000.00000 72 D26 -0.01806 0.01806 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.00608 0.00608 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01806 -0.01806 0.000001000.00000 77 D31 -0.09528 0.09528 0.000001000.00000 78 D32 -0.09530 0.09530 0.000001000.00000 79 D33 0.00664 -0.00664 0.000001000.00000 80 D34 0.00661 -0.00661 0.000001000.00000 81 D35 -0.12326 0.12326 0.000001000.00000 82 D36 -0.12329 0.12329 0.000001000.00000 83 D37 -0.09488 0.09488 0.000001000.00000 84 D38 0.01097 -0.01097 0.000001000.00000 85 D39 -0.12696 0.12696 0.000001000.00000 86 D40 -0.09483 0.09483 0.000001000.00000 87 D41 0.01102 -0.01102 0.000001000.00000 88 D42 -0.12691 0.12691 0.000001000.00000 RFO step: Lambda0=3.981590295D-02 Lambda=-6.52969350D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.058 Iteration 1 RMS(Cart)= 0.03757556 RMS(Int)= 0.00074245 Iteration 2 RMS(Cart)= 0.00115473 RMS(Int)= 0.00024099 Iteration 3 RMS(Cart)= 0.00000049 RMS(Int)= 0.00024099 ClnCor: largest displacement from symmetrization is 1.08D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67862 -0.02359 0.00000 0.01244 0.01245 2.69107 R2 5.32036 -0.00220 0.00000 -0.20376 -0.20409 5.11626 R3 2.06600 -0.01025 0.00000 0.00030 0.00030 2.06629 R4 2.06592 -0.02262 0.00000 -0.00085 -0.00085 2.06507 R5 2.68341 0.00146 0.00000 -0.01369 -0.01373 2.66968 R6 2.06333 -0.02229 0.00000 -0.00157 -0.00157 2.06176 R7 5.25169 -0.01309 0.00000 0.19876 0.19910 5.45079 R8 2.06600 -0.00731 0.00000 -0.00154 -0.00154 2.06446 R9 2.06592 -0.01987 0.00000 -0.00216 -0.00216 2.06376 R10 2.68341 0.00146 0.00000 -0.01369 -0.01373 2.66968 R11 2.06592 -0.01987 0.00000 -0.00216 -0.00216 2.06376 R12 2.06600 -0.00731 0.00000 -0.00154 -0.00154 2.06446 R13 2.67862 -0.02359 0.00000 0.01244 0.01245 2.69107 R14 2.06333 -0.02229 0.00000 -0.00157 -0.00157 2.06176 R15 2.06592 -0.02262 0.00000 -0.00085 -0.00085 2.06507 R16 2.06600 -0.01025 0.00000 0.00030 0.00030 2.06629 A1 1.49453 0.01471 0.00000 0.04038 0.04044 1.53497 A2 2.05905 0.00325 0.00000 -0.00436 -0.00452 2.05454 A3 2.14054 -0.00296 0.00000 -0.00514 -0.00576 2.13478 A4 1.91326 -0.01158 0.00000 -0.01024 -0.01001 1.90325 A5 1.63884 -0.00822 0.00000 0.00807 0.00794 1.64677 A6 2.02376 0.00127 0.00000 -0.00499 -0.00513 2.01863 A7 1.74596 0.14505 0.00000 0.01478 0.01474 1.76070 A8 2.26919 -0.07293 0.00000 -0.00982 -0.00979 2.25940 A9 2.26803 -0.07214 0.00000 -0.00497 -0.00495 2.26308 A10 1.50749 0.01741 0.00000 -0.03555 -0.03561 1.47188 A11 2.02274 0.00212 0.00000 0.01237 0.01216 2.03490 A12 2.10536 -0.00453 0.00000 0.01174 0.01111 2.11647 A13 2.08338 -0.01752 0.00000 0.00385 0.00371 2.08709 A14 1.81723 -0.01199 0.00000 -0.01264 -0.01217 1.80505 A15 1.89862 0.00997 0.00000 0.00899 0.00870 1.90732 A16 1.50749 0.01741 0.00000 -0.03555 -0.03561 1.47188 A17 1.81723 -0.01199 0.00000 -0.01264 -0.01217 1.80505 A18 2.08338 -0.01752 0.00000 0.00385 0.00371 2.08709 A19 2.10536 -0.00453 0.00000 0.01174 0.01111 2.11647 A20 2.02274 0.00212 0.00000 0.01237 0.01216 2.03490 A21 1.89862 0.00997 0.00000 0.00899 0.00870 1.90732 A22 1.74596 0.14505 0.00000 0.01478 0.01474 1.76070 A23 2.26803 -0.07214 0.00000 -0.00497 -0.00495 2.26308 A24 2.26919 -0.07293 0.00000 -0.00982 -0.00979 2.25940 A25 1.49453 0.01471 0.00000 0.04038 0.04044 1.53497 A26 1.63884 -0.00822 0.00000 0.00807 0.00794 1.64677 A27 1.91326 -0.01158 0.00000 -0.01024 -0.01001 1.90325 A28 2.14054 -0.00296 0.00000 -0.00514 -0.00576 2.13478 A29 2.05905 0.00325 0.00000 -0.00436 -0.00452 2.05454 A30 2.02376 0.00127 0.00000 -0.00499 -0.00513 2.01863 D1 1.64883 -0.00732 0.00000 0.03018 0.02969 1.67852 D2 -1.49050 -0.00005 0.00000 0.03170 0.03122 -1.45928 D3 -2.71583 -0.01223 0.00000 0.03974 0.03961 -2.67622 D4 0.42802 -0.00496 0.00000 0.04126 0.04114 0.46916 D5 0.04600 -0.00711 0.00000 -0.00549 -0.00553 0.04047 D6 -3.09333 0.00016 0.00000 -0.00397 -0.00400 -3.09733 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.13772 0.00211 0.00000 0.00424 0.00393 -2.13379 D9 2.06259 0.00761 0.00000 0.00896 0.00883 2.07142 D10 -2.06259 -0.00761 0.00000 -0.00896 -0.00883 -2.07142 D11 2.08287 -0.00550 0.00000 -0.00472 -0.00490 2.07797 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.13772 -0.00211 0.00000 -0.00424 -0.00393 2.13379 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.08287 0.00550 0.00000 0.00472 0.00490 -2.07797 D16 -1.65967 0.00666 0.00000 0.03344 0.03311 -1.62655 D17 2.51115 0.01685 0.00000 0.04518 0.04520 2.55636 D18 0.16023 0.00266 0.00000 -0.00144 -0.00172 0.15851 D19 1.47967 -0.00061 0.00000 0.03191 0.03157 1.51124 D20 -0.63270 0.00958 0.00000 0.04365 0.04366 -0.58904 D21 -2.98362 -0.00461 0.00000 -0.00297 -0.00326 -2.98688 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.10650 -0.00115 0.00000 0.00212 0.00240 2.10890 D24 -2.05607 -0.00903 0.00000 0.00610 0.00626 -2.04981 D25 2.05607 0.00903 0.00000 -0.00610 -0.00626 2.04981 D26 -2.12062 0.00787 0.00000 -0.00398 -0.00386 -2.12448 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.10650 0.00115 0.00000 -0.00212 -0.00240 -2.10890 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.12062 -0.00787 0.00000 0.00398 0.00386 2.12448 D31 1.65967 -0.00666 0.00000 -0.03344 -0.03311 1.62655 D32 -1.47967 0.00061 0.00000 -0.03191 -0.03157 -1.51124 D33 -0.16023 -0.00266 0.00000 0.00144 0.00172 -0.15851 D34 2.98362 0.00461 0.00000 0.00297 0.00326 2.98688 D35 -2.51115 -0.01685 0.00000 -0.04518 -0.04520 -2.55636 D36 0.63270 -0.00958 0.00000 -0.04365 -0.04366 0.58904 D37 -1.64883 0.00732 0.00000 -0.03018 -0.02969 -1.67852 D38 -0.04600 0.00711 0.00000 0.00549 0.00553 -0.04047 D39 2.71583 0.01223 0.00000 -0.03974 -0.03961 2.67622 D40 1.49050 0.00005 0.00000 -0.03170 -0.03122 1.45928 D41 3.09333 -0.00016 0.00000 0.00397 0.00400 3.09733 D42 -0.42802 0.00496 0.00000 -0.04126 -0.04114 -0.46916 Item Value Threshold Converged? Maximum Force 0.145053 0.000450 NO RMS Force 0.028625 0.000300 NO Maximum Displacement 0.092639 0.001800 NO RMS Displacement 0.037804 0.001200 NO Predicted change in Energy=-3.016734D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.427471 -0.744221 -2.450589 2 6 0 1.029620 -0.389814 -1.209726 3 6 0 0.541785 -1.418412 -0.373173 4 6 0 -1.561913 0.460723 0.229535 5 6 0 -0.870574 1.307541 -0.665322 6 6 0 -1.547120 1.019589 -1.884870 7 1 0 0.932738 -0.431898 -3.368608 8 1 0 1.684932 0.449411 -0.971757 9 1 0 -0.042381 1.992340 -0.476882 10 1 0 -2.344356 0.274940 -1.948901 11 1 0 -1.562385 1.796879 -2.653757 12 1 0 -0.248774 -1.596945 -2.549283 13 1 0 1.207226 -1.757050 0.424316 14 1 0 0.005280 -2.276425 -0.783847 15 1 0 -2.468183 -0.066996 -0.075201 16 1 0 -1.683128 0.824769 1.252400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424054 0.000000 3 C 2.187067 1.412735 0.000000 4 C 3.548606 3.083980 2.884432 0.000000 5 C 3.013607 2.605403 3.083980 1.412735 0.000000 6 C 2.707411 3.013607 3.548606 2.187067 1.424054 7 H 1.093434 2.161464 3.177843 4.468410 3.685829 8 H 2.278796 1.091037 2.270210 3.461970 2.713098 9 H 3.406617 2.713098 3.461970 2.270210 1.091037 10 H 2.995563 3.517384 3.698671 2.322136 2.210401 11 H 3.233881 3.685829 4.468410 3.177843 2.161464 12 H 1.092789 2.210401 2.322136 3.698671 3.517384 13 H 3.146255 2.137983 1.092463 3.553110 3.859570 14 H 2.303025 2.188595 1.092097 3.312856 3.691339 15 H 3.806036 3.691339 3.312856 1.092097 2.188595 16 H 4.541860 3.859570 3.553110 1.092463 2.137983 6 7 8 9 10 6 C 0.000000 7 H 3.233881 0.000000 8 H 3.406617 2.662217 0.000000 9 H 2.278796 3.897417 2.368363 0.000000 10 H 1.092789 3.640677 4.149748 3.227288 0.000000 11 H 1.093434 3.421125 3.897417 2.662217 1.850567 12 H 2.995563 1.850567 3.227288 4.149748 2.873304 13 H 4.541860 4.027113 2.654372 4.053591 4.730209 14 H 3.806036 3.308088 3.207292 4.280053 3.658907 15 H 2.303025 4.748257 4.280053 3.207292 1.908665 16 H 3.146255 5.456710 4.053591 2.654372 3.314794 11 12 13 14 15 11 H 0.000000 12 H 3.640677 0.000000 13 H 5.456710 3.314794 0.000000 14 H 4.748257 1.908665 1.781595 0.000000 15 H 3.308088 3.658907 4.076081 3.391427 0.000000 16 H 4.027113 4.730209 3.963037 4.076081 1.781595 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.897974 0.672818 1.353705 2 6 0 -0.498306 0.397627 1.302702 3 6 0 -0.498306 -1.008202 1.442216 4 6 0 -0.498306 -1.008202 -1.442216 5 6 0 -0.498306 0.397627 -1.302702 6 6 0 0.897974 0.672818 -1.353705 7 1 0 1.209363 1.658358 1.710562 8 1 0 -1.336687 1.085691 1.184181 9 1 0 -1.336687 1.085691 -1.184181 10 1 0 1.646744 -0.118795 -1.436652 11 1 0 1.209363 1.658358 -1.710562 12 1 0 1.646744 -0.118795 1.436652 13 1 0 -1.341444 -1.446092 1.981519 14 1 0 0.413848 -1.552620 1.695713 15 1 0 0.413848 -1.552620 -1.695713 16 1 0 -1.341444 -1.446092 -1.981519 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8917892 2.6975928 2.1197486 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.0414444278 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.78D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\part1.2\Boat_transopt_changegeo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000000 0.000000 -0.001835 Ang= -0.21 deg. Initial guess 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') 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") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.439523898 A.U. after 12 cycles NFock= 12 Conv=0.97D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.021800443 0.064060337 -0.027064988 2 6 -0.056783358 -0.104951530 -0.028486493 3 6 0.054214604 0.014525748 0.038502845 4 6 0.022077743 0.043232109 0.047710038 5 6 -0.104790500 -0.062068985 -0.014732474 6 6 0.051234283 0.037768458 -0.035497766 7 1 -0.017300760 0.004728107 0.004877571 8 1 -0.008409477 -0.019528112 -0.006109101 9 1 -0.019882269 -0.009280001 -0.002822153 10 1 0.015591041 0.015133020 0.003211786 11 1 0.007084111 -0.017053763 -0.002108681 12 1 0.014364175 0.016228923 0.003563283 13 1 -0.019488160 0.014132977 0.012533257 14 1 0.000535181 0.020689501 0.005354416 15 1 0.021258578 0.002178255 -0.000582826 16 1 0.018494364 -0.019795043 0.001651286 ------------------------------------------------------------------- Cartesian Forces: Max 0.104951530 RMS 0.033853681 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.136326401 RMS 0.026998363 Search for a saddle point. Step number 2 out of a maximum of 98 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 --- -0.05609 0.00580 0.01753 0.01841 0.01841 Eigenvalues --- 0.02341 0.04144 0.04285 0.04405 0.04976 Eigenvalues --- 0.05226 0.05611 0.05796 0.06305 0.06750 Eigenvalues --- 0.06825 0.07474 0.07663 0.08239 0.08421 Eigenvalues --- 0.08466 0.10944 0.12404 0.13392 0.14377 Eigenvalues --- 0.15997 0.16000 0.22042 0.34430 0.34435 Eigenvalues --- 0.34437 0.34437 0.34440 0.34441 0.34441 Eigenvalues --- 0.34443 0.34597 0.34598 0.38276 0.39601 Eigenvalues --- 0.39915 0.427071000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 D42 D4 D39 1 0.60082 -0.60072 -0.13023 0.13023 -0.12979 D3 D35 D17 D36 D20 1 0.12979 -0.12711 0.12711 -0.12662 0.12662 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04068 0.04068 0.01045 -0.05609 2 R2 -0.60072 -0.60072 0.00000 0.00580 3 R3 0.00304 0.00304 0.00000 0.01753 4 R4 0.00226 0.00226 0.00000 0.01841 5 R5 -0.04142 -0.04142 0.00251 0.01841 6 R6 0.00003 0.00003 -0.00521 0.02341 7 R7 0.60082 0.60082 0.00000 0.04144 8 R8 -0.00302 -0.00302 0.00000 0.04285 9 R9 -0.00220 -0.00220 -0.01001 0.04405 10 R10 -0.04142 -0.04142 0.00872 0.04976 11 R11 -0.00220 -0.00220 0.00000 0.05226 12 R12 -0.00302 -0.00302 0.00000 0.05611 13 R13 0.04068 0.04068 0.01299 0.05796 14 R14 0.00003 0.00003 -0.00630 0.06305 15 R15 0.00226 0.00226 0.00153 0.06750 16 R16 0.00304 0.00304 0.00000 0.06825 17 A1 0.11366 0.11366 0.00000 0.07474 18 A2 -0.01727 -0.01727 0.00287 0.07663 19 A3 -0.01828 -0.01828 0.01066 0.08239 20 A4 -0.01982 -0.01982 0.01325 0.08421 21 A5 0.03064 0.03064 0.00000 0.08466 22 A6 -0.01690 -0.01690 0.00000 0.10944 23 A7 -0.00175 -0.00175 -0.00617 0.12404 24 A8 -0.00615 -0.00615 0.00000 0.13392 25 A9 0.00790 0.00790 0.00000 0.14377 26 A10 -0.11317 -0.11317 0.00011 0.15997 27 A11 0.03328 0.03328 0.00000 0.16000 28 A12 0.03294 0.03294 0.11963 0.22042 29 A13 0.01786 0.01786 -0.00368 0.34430 30 A14 -0.03372 -0.03372 0.00014 0.34435 31 A15 0.02478 0.02478 0.00000 0.34437 32 A16 -0.11317 -0.11317 0.00000 0.34437 33 A17 -0.03372 -0.03372 -0.00185 0.34440 34 A18 0.01786 0.01786 0.00000 0.34441 35 A19 0.03294 0.03294 0.00000 0.34441 36 A20 0.03328 0.03328 -0.02188 0.34443 37 A21 0.02478 0.02478 0.00000 0.34597 38 A22 -0.00175 -0.00175 -0.01543 0.34598 39 A23 0.00790 0.00790 -0.00593 0.38276 40 A24 -0.00615 -0.00615 0.00000 0.39601 41 A25 0.11366 0.11366 0.00000 0.39915 42 A26 0.03064 0.03064 -0.01314 0.42707 43 A27 -0.01982 -0.01982 0.000001000.00000 44 A28 -0.01828 -0.01828 0.000001000.00000 45 A29 -0.01727 -0.01727 0.000001000.00000 46 A30 -0.01690 -0.01690 0.000001000.00000 47 D1 0.09290 0.09290 0.000001000.00000 48 D2 0.09334 0.09334 0.000001000.00000 49 D3 0.12979 0.12979 0.000001000.00000 50 D4 0.13023 0.13023 0.000001000.00000 51 D5 -0.01501 -0.01501 0.000001000.00000 52 D6 -0.01457 -0.01457 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.01050 0.01050 0.000001000.00000 55 D9 0.02112 0.02112 0.000001000.00000 56 D10 -0.02112 -0.02112 0.000001000.00000 57 D11 -0.01061 -0.01061 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.01050 -0.01050 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01061 0.01061 0.000001000.00000 62 D16 0.09419 0.09419 0.000001000.00000 63 D17 0.12711 0.12711 0.000001000.00000 64 D18 -0.01213 -0.01213 0.000001000.00000 65 D19 0.09371 0.09371 0.000001000.00000 66 D20 0.12662 0.12662 0.000001000.00000 67 D21 -0.01262 -0.01262 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00822 0.00822 0.000001000.00000 70 D24 0.02454 0.02454 0.000001000.00000 71 D25 -0.02454 -0.02454 0.000001000.00000 72 D26 -0.01631 -0.01631 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.00822 -0.00822 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01631 0.01631 0.000001000.00000 77 D31 -0.09419 -0.09419 0.000001000.00000 78 D32 -0.09371 -0.09371 0.000001000.00000 79 D33 0.01213 0.01213 0.000001000.00000 80 D34 0.01262 0.01262 0.000001000.00000 81 D35 -0.12711 -0.12711 0.000001000.00000 82 D36 -0.12662 -0.12662 0.000001000.00000 83 D37 -0.09290 -0.09290 0.000001000.00000 84 D38 0.01501 0.01501 0.000001000.00000 85 D39 -0.12979 -0.12979 0.000001000.00000 86 D40 -0.09334 -0.09334 0.000001000.00000 87 D41 0.01457 0.01457 0.000001000.00000 88 D42 -0.13023 -0.13023 0.000001000.00000 RFO step: Lambda0=1.884439625D-03 Lambda=-5.95122795D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.622 Iteration 1 RMS(Cart)= 0.08207548 RMS(Int)= 0.00283642 Iteration 2 RMS(Cart)= 0.00370177 RMS(Int)= 0.00088722 Iteration 3 RMS(Cart)= 0.00000596 RMS(Int)= 0.00088721 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00088721 ClnCor: largest displacement from symmetrization is 1.76D-08 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69107 -0.01237 0.00000 -0.01309 -0.01312 2.67795 R2 5.11626 -0.01488 0.00000 0.04049 0.04170 5.15797 R3 2.06629 -0.01074 0.00000 -0.00859 -0.00859 2.05770 R4 2.06507 -0.02187 0.00000 -0.01707 -0.01707 2.04801 R5 2.66968 -0.01469 0.00000 -0.00392 -0.00385 2.66584 R6 2.06176 -0.02140 0.00000 -0.01637 -0.01637 2.04539 R7 5.45079 -0.00029 0.00000 -0.09637 -0.09758 5.35321 R8 2.06446 -0.00710 0.00000 -0.00508 -0.00508 2.05938 R9 2.06376 -0.01853 0.00000 -0.01397 -0.01397 2.04980 R10 2.66968 -0.01469 0.00000 -0.00392 -0.00385 2.66584 R11 2.06376 -0.01853 0.00000 -0.01397 -0.01397 2.04980 R12 2.06446 -0.00710 0.00000 -0.00508 -0.00508 2.05938 R13 2.69107 -0.01237 0.00000 -0.01309 -0.01312 2.67795 R14 2.06176 -0.02140 0.00000 -0.01637 -0.01637 2.04539 R15 2.06507 -0.02187 0.00000 -0.01707 -0.01707 2.04801 R16 2.06629 -0.01074 0.00000 -0.00859 -0.00859 2.05770 A1 1.53497 0.01673 0.00000 0.01200 0.00996 1.54493 A2 2.05454 0.00296 0.00000 0.01230 0.01277 2.06731 A3 2.13478 -0.00402 0.00000 -0.00493 -0.00483 2.12995 A4 1.90325 -0.01022 0.00000 -0.02084 -0.02074 1.88251 A5 1.64677 -0.00960 0.00000 -0.01492 -0.01366 1.63311 A6 2.01863 0.00192 0.00000 0.00184 0.00126 2.01989 A7 1.76070 0.13633 0.00000 0.15034 0.15056 1.91126 A8 2.25940 -0.06836 0.00000 -0.07459 -0.07481 2.18459 A9 2.26308 -0.06799 0.00000 -0.07582 -0.07597 2.18711 A10 1.47188 0.01381 0.00000 0.03793 0.03628 1.50816 A11 2.03490 0.00326 0.00000 0.00914 0.01030 2.04520 A12 2.11647 -0.00431 0.00000 -0.00913 -0.00879 2.10768 A13 2.08709 -0.01803 0.00000 -0.03978 -0.03821 2.04887 A14 1.80505 -0.00988 0.00000 -0.01522 -0.01614 1.78891 A15 1.90732 0.00952 0.00000 0.01018 0.00926 1.91658 A16 1.47188 0.01381 0.00000 0.03793 0.03628 1.50816 A17 1.80505 -0.00988 0.00000 -0.01522 -0.01614 1.78891 A18 2.08709 -0.01803 0.00000 -0.03978 -0.03821 2.04887 A19 2.11647 -0.00431 0.00000 -0.00913 -0.00879 2.10768 A20 2.03490 0.00326 0.00000 0.00914 0.01030 2.04520 A21 1.90732 0.00952 0.00000 0.01018 0.00926 1.91658 A22 1.76070 0.13633 0.00000 0.15034 0.15056 1.91126 A23 2.26308 -0.06799 0.00000 -0.07582 -0.07597 2.18711 A24 2.25940 -0.06836 0.00000 -0.07459 -0.07481 2.18459 A25 1.53497 0.01673 0.00000 0.01200 0.00996 1.54493 A26 1.64677 -0.00960 0.00000 -0.01492 -0.01366 1.63311 A27 1.90325 -0.01022 0.00000 -0.02084 -0.02074 1.88251 A28 2.13478 -0.00402 0.00000 -0.00493 -0.00483 2.12995 A29 2.05454 0.00296 0.00000 0.01230 0.01277 2.06731 A30 2.01863 0.00192 0.00000 0.00184 0.00126 2.01989 D1 1.67852 -0.00964 0.00000 -0.03251 -0.03206 1.64646 D2 -1.45928 -0.00219 0.00000 -0.01499 -0.01384 -1.47312 D3 -2.67622 -0.01167 0.00000 -0.04776 -0.04819 -2.72441 D4 0.46916 -0.00421 0.00000 -0.03025 -0.02997 0.43919 D5 0.04047 -0.00882 0.00000 -0.02241 -0.02213 0.01834 D6 -3.09733 -0.00136 0.00000 -0.00489 -0.00392 -3.10125 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.13379 0.00296 0.00000 0.00422 0.00432 -2.12948 D9 2.07142 0.00790 0.00000 0.01454 0.01412 2.08554 D10 -2.07142 -0.00790 0.00000 -0.01454 -0.01412 -2.08554 D11 2.07797 -0.00495 0.00000 -0.01032 -0.00980 2.06817 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.13379 -0.00296 0.00000 -0.00422 -0.00432 2.12948 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.07797 0.00495 0.00000 0.01032 0.00980 -2.06817 D16 -1.62655 0.00486 0.00000 0.00325 0.00603 -1.62052 D17 2.55636 0.01749 0.00000 0.02687 0.02800 2.58436 D18 0.15851 0.00146 0.00000 0.00791 0.00843 0.16694 D19 1.51124 -0.00261 0.00000 -0.01432 -0.01222 1.49902 D20 -0.58904 0.01001 0.00000 0.00930 0.00976 -0.57928 D21 -2.98688 -0.00602 0.00000 -0.00965 -0.00981 -2.99670 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.10890 -0.00168 0.00000 -0.00151 -0.00175 2.10715 D24 -2.04981 -0.00862 0.00000 -0.02567 -0.02507 -2.07488 D25 2.04981 0.00862 0.00000 0.02567 0.02507 2.07488 D26 -2.12448 0.00695 0.00000 0.02417 0.02332 -2.10116 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.10890 0.00168 0.00000 0.00151 0.00175 -2.10715 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.12448 -0.00695 0.00000 -0.02417 -0.02332 2.10116 D31 1.62655 -0.00486 0.00000 -0.00325 -0.00603 1.62052 D32 -1.51124 0.00261 0.00000 0.01432 0.01222 -1.49902 D33 -0.15851 -0.00146 0.00000 -0.00791 -0.00843 -0.16694 D34 2.98688 0.00602 0.00000 0.00965 0.00981 2.99670 D35 -2.55636 -0.01749 0.00000 -0.02687 -0.02800 -2.58436 D36 0.58904 -0.01001 0.00000 -0.00930 -0.00976 0.57928 D37 -1.67852 0.00964 0.00000 0.03251 0.03206 -1.64646 D38 -0.04047 0.00882 0.00000 0.02241 0.02213 -0.01834 D39 2.67622 0.01167 0.00000 0.04776 0.04819 2.72441 D40 1.45928 0.00219 0.00000 0.01499 0.01384 1.47312 D41 3.09733 0.00136 0.00000 0.00489 0.00392 3.10125 D42 -0.46916 0.00421 0.00000 0.03025 0.02997 -0.43919 Item Value Threshold Converged? Maximum Force 0.136326 0.000450 NO RMS Force 0.026998 0.000300 NO Maximum Displacement 0.272949 0.001800 NO RMS Displacement 0.081110 0.001200 NO Predicted change in Energy=-6.521074D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.440442 -0.727153 -2.511331 2 6 0 0.996296 -0.457684 -1.235945 3 6 0 0.530453 -1.412443 -0.307775 4 6 0 -1.535584 0.433053 0.284143 5 6 0 -0.940934 1.272753 -0.680930 6 6 0 -1.550243 1.051033 -1.941000 7 1 0 0.967423 -0.366877 -3.393467 8 1 0 1.658483 0.367069 -1.006113 9 1 0 -0.129412 1.964113 -0.493882 10 1 0 -2.336747 0.318164 -2.078281 11 1 0 -1.510388 1.846436 -2.683576 12 1 0 -0.247619 -1.547957 -2.676815 13 1 0 1.204034 -1.688123 0.503335 14 1 0 -0.022108 -2.284956 -0.639409 15 1 0 -2.430518 -0.133636 0.050599 16 1 0 -1.593340 0.810641 1.304781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417108 0.000000 3 C 2.309411 1.410699 0.000000 4 C 3.614614 3.084558 2.832796 0.000000 5 C 3.042728 2.656185 3.084558 1.410699 0.000000 6 C 2.729478 3.042728 3.614614 2.309411 1.417108 7 H 1.088886 2.159625 3.287194 4.519928 3.699739 8 H 2.224102 1.082374 2.219637 3.445458 2.771818 9 H 3.411414 2.771818 3.445458 2.219637 1.082374 10 H 2.998833 3.524294 3.788209 2.497220 2.193656 11 H 3.234002 3.699739 4.519928 3.287194 2.159625 12 H 1.083758 2.193656 2.497220 3.788209 3.524294 13 H 3.254957 2.140615 1.089776 3.471734 3.843196 14 H 2.478869 2.175299 1.084705 3.245170 3.674678 15 H 3.893348 3.674678 3.245170 1.084705 2.175299 16 H 4.589531 3.843196 3.471734 1.089776 2.140615 6 7 8 9 10 6 C 0.000000 7 H 3.234002 0.000000 8 H 3.411414 2.591467 0.000000 9 H 2.224102 3.878679 2.451427 0.000000 10 H 1.083758 3.621676 4.136883 3.176759 0.000000 11 H 1.088886 3.397388 3.878679 2.591467 1.839801 12 H 2.998833 1.839801 3.176759 4.136883 2.864455 13 H 4.589531 4.121498 2.590130 4.013894 4.819446 14 H 3.893348 3.499005 3.161028 4.252914 3.768838 15 H 2.478869 4.843759 4.252914 3.161028 2.178313 16 H 3.254957 5.478832 4.013894 2.590130 3.498614 11 12 13 14 15 11 H 0.000000 12 H 3.621676 0.000000 13 H 5.478832 3.498614 0.000000 14 H 4.843759 2.178313 1.779185 0.000000 15 H 3.499005 3.768838 3.978865 3.302230 0.000000 16 H 4.121498 4.819446 3.835550 3.978865 1.779185 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.861047 0.802081 1.364739 2 6 0 -0.473067 0.325643 1.328092 3 6 0 -0.473067 -1.082289 1.416398 4 6 0 -0.473067 -1.082289 -1.416398 5 6 0 -0.473067 0.325643 -1.328092 6 6 0 0.861047 0.802081 -1.364739 7 1 0 1.038166 1.823245 1.698694 8 1 0 -1.354029 0.946093 1.225714 9 1 0 -1.354029 0.946093 -1.225714 10 1 0 1.709466 0.131139 -1.432228 11 1 0 1.038166 1.823245 -1.698694 12 1 0 1.709466 0.131139 1.432228 13 1 0 -1.320307 -1.549641 1.917775 14 1 0 0.437232 -1.623443 1.651115 15 1 0 0.437232 -1.623443 -1.651115 16 1 0 -1.320307 -1.549641 -1.917775 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6379358 2.7428086 2.0473410 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.5730150250 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.84D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\part1.2\Boat_transopt_changegeo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999267 0.000000 0.000000 -0.038274 Ang= -4.39 deg. Initial guess 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') 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") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.496145276 A.U. after 13 cycles NFock= 13 Conv=0.25D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.020911016 0.045607653 0.004436692 2 6 -0.043781424 -0.081713889 -0.027290658 3 6 0.037871662 0.018621390 0.012056998 4 6 0.018952648 0.035520864 0.017477284 5 6 -0.083173838 -0.046526481 -0.016004753 6 6 0.043357261 0.025557467 -0.001994145 7 1 -0.014813649 0.005507758 0.005068176 8 1 -0.002844554 -0.012511265 -0.004043890 9 1 -0.012940119 -0.003493366 -0.001151516 10 1 0.007890142 0.007672500 0.006530938 11 1 0.007724316 -0.014624356 -0.001388938 12 1 0.008777868 0.006879536 0.006276605 13 1 -0.017002870 0.015345064 0.009415488 14 1 -0.003292201 0.014924865 -0.001858524 15 1 0.013826482 -0.000366458 -0.006763017 16 1 0.018537262 -0.016401281 -0.000766740 ------------------------------------------------------------------- Cartesian Forces: Max 0.083173838 RMS 0.025226174 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.070922850 RMS 0.016130445 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 LST/QST climbing along tangent vector Eigenvalues --- -0.06988 0.00287 0.00582 0.01754 0.01842 Eigenvalues --- 0.01928 0.03134 0.03885 0.04535 0.04873 Eigenvalues --- 0.05436 0.05510 0.05613 0.06176 0.06734 Eigenvalues --- 0.06824 0.07419 0.07428 0.07828 0.08308 Eigenvalues --- 0.08359 0.10616 0.11700 0.13082 0.15522 Eigenvalues --- 0.15991 0.16002 0.31435 0.34324 0.34435 Eigenvalues --- 0.34437 0.34437 0.34440 0.34441 0.34441 Eigenvalues --- 0.34555 0.34597 0.35240 0.38535 0.39471 Eigenvalues --- 0.40191 0.583981000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 D42 D4 D39 1 0.61121 -0.61081 -0.12677 0.12677 -0.12676 D3 D35 D17 D36 D20 1 0.12676 -0.12353 0.12353 -0.12332 0.12332 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04098 0.04098 0.00418 -0.06988 2 R2 -0.61081 -0.61081 -0.02782 0.00287 3 R3 0.00311 0.00311 0.00000 0.00582 4 R4 0.00236 0.00236 0.00000 0.01754 5 R5 -0.04158 -0.04158 0.00000 0.01842 6 R6 0.00012 0.00012 -0.00417 0.01928 7 R7 0.61121 0.61121 0.01136 0.03134 8 R8 -0.00301 -0.00301 0.00000 0.03885 9 R9 -0.00214 -0.00214 0.00000 0.04535 10 R10 -0.04158 -0.04158 -0.00707 0.04873 11 R11 -0.00214 -0.00214 0.00634 0.05436 12 R12 -0.00301 -0.00301 0.00000 0.05510 13 R13 0.04098 0.04098 0.00000 0.05613 14 R14 0.00012 0.00012 -0.00204 0.06176 15 R15 0.00236 0.00236 0.00210 0.06734 16 R16 0.00311 0.00311 0.00000 0.06824 17 A1 0.11520 0.11520 0.01350 0.07419 18 A2 -0.01606 -0.01606 0.00000 0.07428 19 A3 -0.01727 -0.01727 0.00454 0.07828 20 A4 -0.01458 -0.01458 -0.00131 0.08308 21 A5 0.02202 0.02202 0.00000 0.08359 22 A6 -0.01522 -0.01522 0.00000 0.10616 23 A7 -0.00253 -0.00253 -0.00697 0.11700 24 A8 -0.00524 -0.00524 0.00000 0.13082 25 A9 0.00776 0.00776 0.00000 0.15522 26 A10 -0.11511 -0.11511 -0.00020 0.15991 27 A11 0.03161 0.03161 0.00000 0.16002 28 A12 0.03372 0.03372 0.05125 0.31435 29 A13 0.01303 0.01303 -0.01186 0.34324 30 A14 -0.02524 -0.02524 -0.00032 0.34435 31 A15 0.02267 0.02267 0.00000 0.34437 32 A16 -0.11511 -0.11511 0.00000 0.34437 33 A17 -0.02524 -0.02524 -0.00017 0.34440 34 A18 0.01303 0.01303 0.00000 0.34441 35 A19 0.03372 0.03372 0.00000 0.34441 36 A20 0.03161 0.03161 -0.00033 0.34555 37 A21 0.02267 0.02267 0.00000 0.34597 38 A22 -0.00253 -0.00253 -0.02968 0.35240 39 A23 0.00776 0.00776 -0.01041 0.38535 40 A24 -0.00524 -0.00524 0.00000 0.39471 41 A25 0.11520 0.11520 0.00000 0.40191 42 A26 0.02202 0.02202 0.02628 0.58398 43 A27 -0.01458 -0.01458 0.000001000.00000 44 A28 -0.01727 -0.01727 0.000001000.00000 45 A29 -0.01606 -0.01606 0.000001000.00000 46 A30 -0.01522 -0.01522 0.000001000.00000 47 D1 0.08099 0.08099 0.000001000.00000 48 D2 0.08100 0.08100 0.000001000.00000 49 D3 0.12676 0.12676 0.000001000.00000 50 D4 0.12677 0.12677 0.000001000.00000 51 D5 -0.01686 -0.01686 0.000001000.00000 52 D6 -0.01685 -0.01685 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.01050 0.01050 0.000001000.00000 55 D9 0.02169 0.02169 0.000001000.00000 56 D10 -0.02169 -0.02169 0.000001000.00000 57 D11 -0.01119 -0.01119 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.01050 -0.01050 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01119 0.01119 0.000001000.00000 62 D16 0.08158 0.08158 0.000001000.00000 63 D17 0.12353 0.12353 0.000001000.00000 64 D18 -0.01415 -0.01415 0.000001000.00000 65 D19 0.08136 0.08136 0.000001000.00000 66 D20 0.12332 0.12332 0.000001000.00000 67 D21 -0.01437 -0.01437 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00772 0.00772 0.000001000.00000 70 D24 0.02510 0.02510 0.000001000.00000 71 D25 -0.02510 -0.02510 0.000001000.00000 72 D26 -0.01739 -0.01739 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.00772 -0.00772 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01739 0.01739 0.000001000.00000 77 D31 -0.08158 -0.08158 0.000001000.00000 78 D32 -0.08136 -0.08136 0.000001000.00000 79 D33 0.01415 0.01415 0.000001000.00000 80 D34 0.01437 0.01437 0.000001000.00000 81 D35 -0.12353 -0.12353 0.000001000.00000 82 D36 -0.12332 -0.12332 0.000001000.00000 83 D37 -0.08099 -0.08099 0.000001000.00000 84 D38 0.01686 0.01686 0.000001000.00000 85 D39 -0.12676 -0.12676 0.000001000.00000 86 D40 -0.08100 -0.08100 0.000001000.00000 87 D41 0.01685 0.01685 0.000001000.00000 88 D42 -0.12677 -0.12677 0.000001000.00000 RFO step: Lambda0=2.495680566D-04 Lambda=-3.65838113D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.544 Iteration 1 RMS(Cart)= 0.05681259 RMS(Int)= 0.00203311 Iteration 2 RMS(Cart)= 0.00230039 RMS(Int)= 0.00093382 Iteration 3 RMS(Cart)= 0.00000377 RMS(Int)= 0.00093381 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00093381 ClnCor: largest displacement from symmetrization is 3.09D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67795 -0.03077 0.00000 -0.04533 -0.04533 2.63262 R2 5.15797 -0.01138 0.00000 -0.09931 -0.09913 5.05883 R3 2.05770 -0.00945 0.00000 -0.01253 -0.01253 2.04517 R4 2.04801 -0.01174 0.00000 -0.00619 -0.00619 2.04182 R5 2.66584 -0.02548 0.00000 -0.04586 -0.04586 2.61997 R6 2.04539 -0.01213 0.00000 -0.00739 -0.00739 2.03800 R7 5.35321 -0.00805 0.00000 -0.15822 -0.15840 5.19481 R8 2.05938 -0.00738 0.00000 -0.01050 -0.01050 2.04888 R9 2.04980 -0.00976 0.00000 -0.00420 -0.00420 2.04559 R10 2.66584 -0.02548 0.00000 -0.04586 -0.04586 2.61997 R11 2.04980 -0.00976 0.00000 -0.00420 -0.00420 2.04559 R12 2.05938 -0.00738 0.00000 -0.01050 -0.01050 2.04888 R13 2.67795 -0.03077 0.00000 -0.04533 -0.04533 2.63262 R14 2.04539 -0.01213 0.00000 -0.00739 -0.00739 2.03800 R15 2.04801 -0.01174 0.00000 -0.00619 -0.00619 2.04182 R16 2.05770 -0.00945 0.00000 -0.01253 -0.01253 2.04517 A1 1.54493 0.00971 0.00000 0.03571 0.03430 1.57923 A2 2.06731 0.00380 0.00000 0.02539 0.02629 2.09359 A3 2.12995 -0.00506 0.00000 -0.02876 -0.02869 2.10126 A4 1.88251 -0.00773 0.00000 -0.04888 -0.04828 1.83423 A5 1.63311 -0.00615 0.00000 -0.01035 -0.00976 1.62335 A6 2.01989 0.00243 0.00000 0.01003 0.00924 2.02913 A7 1.91126 0.07092 0.00000 0.05588 0.05564 1.96690 A8 2.18459 -0.03578 0.00000 -0.02869 -0.02896 2.15563 A9 2.18711 -0.03530 0.00000 -0.02804 -0.02831 2.15880 A10 1.50816 0.00885 0.00000 0.04636 0.04516 1.55332 A11 2.04520 0.00444 0.00000 0.03500 0.03688 2.08208 A12 2.10768 -0.00518 0.00000 -0.02380 -0.02324 2.08444 A13 2.04887 -0.01353 0.00000 -0.07493 -0.07495 1.97392 A14 1.78891 -0.00971 0.00000 -0.04360 -0.04402 1.74489 A15 1.91658 0.00914 0.00000 0.03236 0.02909 1.94567 A16 1.50816 0.00885 0.00000 0.04636 0.04516 1.55332 A17 1.78891 -0.00971 0.00000 -0.04360 -0.04402 1.74489 A18 2.04887 -0.01353 0.00000 -0.07493 -0.07495 1.97392 A19 2.10768 -0.00518 0.00000 -0.02380 -0.02324 2.08444 A20 2.04520 0.00444 0.00000 0.03500 0.03688 2.08208 A21 1.91658 0.00914 0.00000 0.03236 0.02909 1.94567 A22 1.91126 0.07092 0.00000 0.05588 0.05564 1.96690 A23 2.18711 -0.03530 0.00000 -0.02804 -0.02831 2.15880 A24 2.18459 -0.03578 0.00000 -0.02869 -0.02896 2.15563 A25 1.54493 0.00971 0.00000 0.03571 0.03430 1.57923 A26 1.63311 -0.00615 0.00000 -0.01035 -0.00976 1.62335 A27 1.88251 -0.00773 0.00000 -0.04888 -0.04828 1.83423 A28 2.12995 -0.00506 0.00000 -0.02876 -0.02869 2.10126 A29 2.06731 0.00380 0.00000 0.02539 0.02629 2.09359 A30 2.01989 0.00243 0.00000 0.01003 0.00924 2.02913 D1 1.64646 -0.00912 0.00000 -0.05906 -0.06025 1.58621 D2 -1.47312 -0.00162 0.00000 -0.01821 -0.01881 -1.49194 D3 -2.72441 -0.01189 0.00000 -0.09083 -0.09139 -2.81580 D4 0.43919 -0.00438 0.00000 -0.04998 -0.04995 0.38924 D5 0.01834 -0.00789 0.00000 -0.06888 -0.06882 -0.05048 D6 -3.10125 -0.00038 0.00000 -0.02804 -0.02738 -3.12863 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.12948 0.00456 0.00000 0.02685 0.02687 -2.10261 D9 2.08554 0.00630 0.00000 0.03220 0.03145 2.11699 D10 -2.08554 -0.00630 0.00000 -0.03220 -0.03145 -2.11699 D11 2.06817 -0.00174 0.00000 -0.00535 -0.00459 2.06358 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.12948 -0.00456 0.00000 -0.02685 -0.02687 2.10261 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.06817 0.00174 0.00000 0.00535 0.00459 -2.06358 D16 -1.62052 0.00780 0.00000 0.05009 0.05156 -1.56896 D17 2.58436 0.01744 0.00000 0.10272 0.10337 2.68773 D18 0.16694 0.00140 0.00000 0.02529 0.02508 0.19203 D19 1.49902 0.00027 0.00000 0.00916 0.01003 1.50905 D20 -0.57928 0.00991 0.00000 0.06179 0.06184 -0.51744 D21 -2.99670 -0.00612 0.00000 -0.01564 -0.01645 -3.01315 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.10715 -0.00394 0.00000 -0.01675 -0.01748 2.08966 D24 -2.07488 -0.00712 0.00000 -0.04991 -0.04812 -2.12300 D25 2.07488 0.00712 0.00000 0.04991 0.04812 2.12300 D26 -2.10116 0.00319 0.00000 0.03316 0.03064 -2.07052 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.10715 0.00394 0.00000 0.01675 0.01748 -2.08966 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.10116 -0.00319 0.00000 -0.03316 -0.03064 2.07052 D31 1.62052 -0.00780 0.00000 -0.05009 -0.05156 1.56896 D32 -1.49902 -0.00027 0.00000 -0.00916 -0.01003 -1.50905 D33 -0.16694 -0.00140 0.00000 -0.02529 -0.02508 -0.19203 D34 2.99670 0.00612 0.00000 0.01564 0.01645 3.01315 D35 -2.58436 -0.01744 0.00000 -0.10272 -0.10337 -2.68773 D36 0.57928 -0.00991 0.00000 -0.06179 -0.06184 0.51744 D37 -1.64646 0.00912 0.00000 0.05906 0.06025 -1.58621 D38 -0.01834 0.00789 0.00000 0.06888 0.06882 0.05048 D39 2.72441 0.01189 0.00000 0.09083 0.09139 2.81580 D40 1.47312 0.00162 0.00000 0.01821 0.01881 1.49194 D41 3.10125 0.00038 0.00000 0.02804 0.02738 3.12863 D42 -0.43919 0.00438 0.00000 0.04998 0.04995 -0.38924 Item Value Threshold Converged? Maximum Force 0.070923 0.000450 NO RMS Force 0.016130 0.000300 NO Maximum Displacement 0.173676 0.001800 NO RMS Displacement 0.057040 0.001200 NO Predicted change in Energy=-3.711680D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.429403 -0.699829 -2.509524 2 6 0 0.991251 -0.492297 -1.251729 3 6 0 0.508827 -1.375442 -0.298045 4 6 0 -1.496077 0.415446 0.276359 5 6 0 -0.978315 1.267024 -0.687450 6 6 0 -1.523021 1.044181 -1.950155 7 1 0 0.916787 -0.304049 -3.391054 8 1 0 1.679329 0.308490 -1.031784 9 1 0 -0.194234 1.982056 -0.495010 10 1 0 -2.299795 0.305875 -2.087888 11 1 0 -1.446716 1.807158 -2.713912 12 1 0 -0.264584 -1.512084 -2.670975 13 1 0 1.123891 -1.615587 0.561933 14 1 0 -0.083335 -2.225598 -0.611639 15 1 0 -2.361739 -0.190406 0.041122 16 1 0 -1.501435 0.729494 1.314087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393122 0.000000 3 C 2.313741 1.386431 0.000000 4 C 3.565453 3.057099 2.748975 0.000000 5 C 3.028223 2.700521 3.057099 1.386431 0.000000 6 C 2.677018 3.028223 3.565453 2.313741 1.393122 7 H 1.082257 2.148882 3.298639 4.448539 3.656386 8 H 2.182369 1.078465 2.178089 3.435969 2.846124 9 H 3.411700 2.846124 3.435969 2.178089 1.078465 10 H 2.939003 3.488155 3.730781 2.499527 2.152056 11 H 3.137926 3.656386 4.448539 3.298639 2.148882 12 H 1.080483 2.152056 2.499527 3.730781 3.488155 13 H 3.279446 2.137462 1.084221 3.327293 3.780168 14 H 2.488541 2.137471 1.082480 3.124019 3.606265 15 H 3.815204 3.606265 3.124019 1.082480 2.137471 16 H 4.515650 3.780168 3.327293 1.084221 2.137462 6 7 8 9 10 6 C 0.000000 7 H 3.137926 0.000000 8 H 3.411700 2.553982 0.000000 9 H 2.182369 3.853273 2.568889 0.000000 10 H 1.080483 3.523727 4.116891 3.127336 0.000000 11 H 1.082257 3.240658 3.853273 2.553982 1.836709 12 H 2.939003 1.836709 3.127336 4.116891 2.790529 13 H 4.515650 4.170027 2.559398 3.974622 4.736580 14 H 3.815204 3.523882 3.115302 4.210731 3.674284 15 H 2.488541 4.747787 4.210731 3.115302 2.186965 16 H 3.279446 5.390210 3.974622 2.559398 3.519981 11 12 13 14 15 11 H 0.000000 12 H 3.523727 0.000000 13 H 5.390210 3.519981 0.000000 14 H 4.747787 2.186965 1.790748 0.000000 15 H 3.523882 3.674284 3.801578 3.123976 0.000000 16 H 4.170027 4.736580 3.599650 3.801578 1.790748 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.829471 0.835603 1.338509 2 6 0 -0.455782 0.298224 1.350260 3 6 0 -0.455782 -1.087995 1.374487 4 6 0 -0.455782 -1.087995 -1.374487 5 6 0 -0.455782 0.298224 -1.350260 6 6 0 0.829471 0.835603 -1.338509 7 1 0 0.985802 1.868763 1.620329 8 1 0 -1.351409 0.895391 1.284444 9 1 0 -1.351409 0.895391 -1.284444 10 1 0 1.693013 0.188674 -1.395264 11 1 0 0.985802 1.868763 -1.620329 12 1 0 1.693013 0.188674 1.395264 13 1 0 -1.304860 -1.611147 1.799825 14 1 0 0.470015 -1.616679 1.561988 15 1 0 0.470015 -1.616679 -1.561988 16 1 0 -1.304860 -1.611147 -1.799825 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6668005 2.8413438 2.0832062 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.8218647149 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.13D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\part1.2\Boat_transopt_changegeo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999908 0.000000 0.000000 -0.013590 Ang= -1.56 deg. Initial guess 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') 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") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.530763128 A.U. after 12 cycles NFock= 12 Conv=0.51D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.009384271 0.034617561 -0.001968623 2 6 -0.027366782 -0.051227392 -0.020503315 3 6 0.020679374 0.006506980 0.017690721 4 6 0.010255230 0.015818382 0.020677233 5 6 -0.053182380 -0.028167521 -0.013107161 6 6 0.031697204 0.014686457 -0.008361266 7 1 -0.010679529 0.004883846 0.003511601 8 1 -0.000878659 -0.008462600 -0.002772332 9 1 -0.008830706 -0.001359407 -0.000494075 10 1 0.005143391 0.006055757 0.002600494 11 1 0.006393080 -0.010366320 -0.001379692 12 1 0.006218906 0.005095050 0.002292359 13 1 -0.013052628 0.013636320 0.006406503 14 1 -0.002355507 0.011073953 0.000514558 15 1 0.010830538 -0.000704527 -0.003263236 16 1 0.015744195 -0.012086540 -0.001843770 ------------------------------------------------------------------- Cartesian Forces: Max 0.053182380 RMS 0.016699344 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.055611481 RMS 0.011878585 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.08632 0.00287 0.00570 0.01756 0.01851 Eigenvalues --- 0.01914 0.03826 0.03944 0.04713 0.05088 Eigenvalues --- 0.05487 0.05566 0.06096 0.06222 0.06790 Eigenvalues --- 0.06847 0.07384 0.07761 0.08232 0.08356 Eigenvalues --- 0.08496 0.10201 0.11464 0.13264 0.15853 Eigenvalues --- 0.15948 0.16220 0.32481 0.34383 0.34437 Eigenvalues --- 0.34437 0.34438 0.34441 0.34441 0.34446 Eigenvalues --- 0.34563 0.34597 0.36487 0.39374 0.39817 Eigenvalues --- 0.40306 0.593571000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 A16 1 0.64203 -0.56596 -0.14065 -0.14065 -0.11640 A10 A25 A1 D42 D4 1 -0.11640 0.11422 0.11422 -0.11419 0.11419 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04041 0.10104 -0.00215 -0.08632 2 R2 -0.61192 -0.56596 -0.03589 0.00287 3 R3 0.00310 -0.00432 0.00000 0.00570 4 R4 0.00230 0.00083 0.00000 0.01756 5 R5 -0.04067 -0.14065 0.00000 0.01851 6 R6 0.00006 0.00010 -0.00335 0.01914 7 R7 0.61271 0.64203 0.00000 0.03826 8 R8 -0.00301 -0.00390 -0.01579 0.03944 9 R9 -0.00219 0.00187 0.00000 0.04713 10 R10 -0.04067 -0.14065 -0.01642 0.05088 11 R11 -0.00219 0.00187 0.00782 0.05487 12 R12 -0.00301 -0.00390 0.00000 0.05566 13 R13 0.04041 0.10104 0.00000 0.06096 14 R14 0.00006 0.00010 0.00061 0.06222 15 R15 0.00230 0.00083 0.00000 0.06790 16 R16 0.00310 -0.00432 0.00168 0.06847 17 A1 0.11663 0.11422 0.00000 0.07384 18 A2 -0.01362 -0.01529 -0.01040 0.07761 19 A3 -0.01791 -0.02434 0.00000 0.08232 20 A4 -0.01587 -0.03069 -0.00655 0.08356 21 A5 0.02248 0.02562 0.01973 0.08496 22 A6 -0.01447 -0.00162 0.00000 0.10201 23 A7 -0.00161 -0.01585 -0.01026 0.11464 24 A8 -0.00450 0.00195 0.00000 0.13264 25 A9 0.00611 0.01356 0.00000 0.15853 26 A10 -0.11668 -0.11640 0.00024 0.15948 27 A11 0.02674 0.03533 0.00000 0.16220 28 A12 0.03139 0.02063 0.05562 0.32481 29 A13 0.01523 0.03110 -0.01323 0.34383 30 A14 -0.02458 -0.02830 0.00000 0.34437 31 A15 0.02043 0.01440 0.00000 0.34437 32 A16 -0.11668 -0.11640 -0.00071 0.34438 33 A17 -0.02458 -0.02830 0.00000 0.34441 34 A18 0.01523 0.03110 0.00000 0.34441 35 A19 0.03139 0.02063 -0.00171 0.34446 36 A20 0.02674 0.03533 0.00049 0.34563 37 A21 0.02043 0.01440 0.00000 0.34597 38 A22 -0.00161 -0.01585 -0.06246 0.36487 39 A23 0.00611 0.01356 0.00000 0.39374 40 A24 -0.00450 0.00195 -0.01564 0.39817 41 A25 0.11663 0.11422 0.00000 0.40306 42 A26 0.02248 0.02562 0.04966 0.59357 43 A27 -0.01587 -0.03069 0.000001000.00000 44 A28 -0.01791 -0.02434 0.000001000.00000 45 A29 -0.01362 -0.01529 0.000001000.00000 46 A30 -0.01447 -0.00162 0.000001000.00000 47 D1 0.07772 0.07845 0.000001000.00000 48 D2 0.07743 0.08363 0.000001000.00000 49 D3 0.12741 0.10900 0.000001000.00000 50 D4 0.12712 0.11419 0.000001000.00000 51 D5 -0.01615 -0.01734 0.000001000.00000 52 D6 -0.01643 -0.01215 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.00934 0.01582 0.000001000.00000 55 D9 0.02034 0.01524 0.000001000.00000 56 D10 -0.02034 -0.01524 0.000001000.00000 57 D11 -0.01100 0.00058 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.00934 -0.01582 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01100 -0.00058 0.000001000.00000 62 D16 0.07766 0.07540 0.000001000.00000 63 D17 0.12484 0.10158 0.000001000.00000 64 D18 -0.01444 -0.02180 0.000001000.00000 65 D19 0.07750 0.06972 0.000001000.00000 66 D20 0.12468 0.09589 0.000001000.00000 67 D21 -0.01461 -0.02749 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00753 -0.00368 0.000001000.00000 70 D24 0.02372 0.01017 0.000001000.00000 71 D25 -0.02372 -0.01017 0.000001000.00000 72 D26 -0.01620 -0.01385 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.00753 0.00368 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01620 0.01385 0.000001000.00000 77 D31 -0.07766 -0.07540 0.000001000.00000 78 D32 -0.07750 -0.06972 0.000001000.00000 79 D33 0.01444 0.02180 0.000001000.00000 80 D34 0.01461 0.02749 0.000001000.00000 81 D35 -0.12484 -0.10158 0.000001000.00000 82 D36 -0.12468 -0.09589 0.000001000.00000 83 D37 -0.07772 -0.07845 0.000001000.00000 84 D38 0.01615 0.01734 0.000001000.00000 85 D39 -0.12741 -0.10900 0.000001000.00000 86 D40 -0.07743 -0.08363 0.000001000.00000 87 D41 0.01643 0.01215 0.000001000.00000 88 D42 -0.12712 -0.11419 0.000001000.00000 RFO step: Lambda0=5.373310521D-05 Lambda=-5.49578410D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.528 Iteration 1 RMS(Cart)= 0.06019743 RMS(Int)= 0.00183200 Iteration 2 RMS(Cart)= 0.00211906 RMS(Int)= 0.00080961 Iteration 3 RMS(Cart)= 0.00000396 RMS(Int)= 0.00080961 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00080961 ClnCor: largest displacement from symmetrization is 1.52D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63262 -0.01220 0.00000 -0.01697 -0.01697 2.61565 R2 5.05883 -0.01281 0.00000 -0.16676 -0.16667 4.89216 R3 2.04517 -0.00588 0.00000 -0.01043 -0.01043 2.03474 R4 2.04182 -0.00817 0.00000 -0.00534 -0.00534 2.03648 R5 2.61997 -0.00458 0.00000 -0.01827 -0.01827 2.60171 R6 2.03800 -0.00741 0.00000 -0.00319 -0.00319 2.03481 R7 5.19481 -0.01194 0.00000 -0.14905 -0.14913 5.04568 R8 2.04888 -0.00534 0.00000 -0.01158 -0.01158 2.03730 R9 2.04559 -0.00756 0.00000 -0.00603 -0.00603 2.03956 R10 2.61997 -0.00458 0.00000 -0.01827 -0.01827 2.60171 R11 2.04559 -0.00756 0.00000 -0.00603 -0.00603 2.03956 R12 2.04888 -0.00534 0.00000 -0.01158 -0.01158 2.03730 R13 2.63262 -0.01220 0.00000 -0.01697 -0.01697 2.61565 R14 2.03800 -0.00741 0.00000 -0.00319 -0.00319 2.03481 R15 2.04182 -0.00817 0.00000 -0.00534 -0.00534 2.03648 R16 2.04517 -0.00588 0.00000 -0.01043 -0.01043 2.03474 A1 1.57923 0.00560 0.00000 0.03304 0.03138 1.61061 A2 2.09359 0.00250 0.00000 0.01187 0.01249 2.10608 A3 2.10126 -0.00207 0.00000 -0.01043 -0.01030 2.09096 A4 1.83423 -0.00494 0.00000 -0.03765 -0.03678 1.79745 A5 1.62335 -0.00455 0.00000 -0.01392 -0.01366 1.60969 A6 2.02913 0.00081 0.00000 0.00443 0.00376 2.03289 A7 1.96690 0.05561 0.00000 0.06865 0.06838 2.03528 A8 2.15563 -0.02815 0.00000 -0.03592 -0.03603 2.11960 A9 2.15880 -0.02779 0.00000 -0.03466 -0.03477 2.12403 A10 1.55332 0.00539 0.00000 0.02964 0.02799 1.58131 A11 2.08208 0.00310 0.00000 0.01944 0.02003 2.10211 A12 2.08444 -0.00177 0.00000 -0.00283 -0.00272 2.08172 A13 1.97392 -0.00997 0.00000 -0.06432 -0.06362 1.91031 A14 1.74489 -0.00816 0.00000 -0.04736 -0.04751 1.69737 A15 1.94567 0.00582 0.00000 0.03060 0.02749 1.97316 A16 1.55332 0.00539 0.00000 0.02964 0.02799 1.58131 A17 1.74489 -0.00816 0.00000 -0.04736 -0.04751 1.69737 A18 1.97392 -0.00997 0.00000 -0.06432 -0.06362 1.91031 A19 2.08444 -0.00177 0.00000 -0.00283 -0.00272 2.08172 A20 2.08208 0.00310 0.00000 0.01944 0.02003 2.10211 A21 1.94567 0.00582 0.00000 0.03060 0.02749 1.97316 A22 1.96690 0.05561 0.00000 0.06865 0.06838 2.03528 A23 2.15880 -0.02779 0.00000 -0.03466 -0.03477 2.12403 A24 2.15563 -0.02815 0.00000 -0.03592 -0.03603 2.11960 A25 1.57923 0.00560 0.00000 0.03304 0.03138 1.61061 A26 1.62335 -0.00455 0.00000 -0.01392 -0.01366 1.60969 A27 1.83423 -0.00494 0.00000 -0.03765 -0.03678 1.79745 A28 2.10126 -0.00207 0.00000 -0.01043 -0.01030 2.09096 A29 2.09359 0.00250 0.00000 0.01187 0.01249 2.10608 A30 2.02913 0.00081 0.00000 0.00443 0.00376 2.03289 D1 1.58621 -0.00830 0.00000 -0.04608 -0.04715 1.53906 D2 -1.49194 -0.00200 0.00000 -0.01234 -0.01284 -1.50477 D3 -2.81580 -0.01019 0.00000 -0.06776 -0.06842 -2.88422 D4 0.38924 -0.00389 0.00000 -0.03402 -0.03411 0.35513 D5 -0.05048 -0.00622 0.00000 -0.04887 -0.04896 -0.09944 D6 -3.12863 0.00008 0.00000 -0.01513 -0.01465 3.13991 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.10261 0.00189 0.00000 0.00884 0.00897 -2.09364 D9 2.11699 0.00356 0.00000 0.01652 0.01604 2.13303 D10 -2.11699 -0.00356 0.00000 -0.01652 -0.01604 -2.13303 D11 2.06358 -0.00167 0.00000 -0.00768 -0.00707 2.05652 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.10261 -0.00189 0.00000 -0.00884 -0.00897 2.09364 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.06358 0.00167 0.00000 0.00768 0.00707 -2.05652 D16 -1.56896 0.00740 0.00000 0.04706 0.04797 -1.52099 D17 2.68773 0.01500 0.00000 0.09939 0.10034 2.78808 D18 0.19203 0.00092 0.00000 0.00919 0.00898 0.20101 D19 1.50905 0.00108 0.00000 0.01321 0.01353 1.52258 D20 -0.51744 0.00868 0.00000 0.06554 0.06590 -0.45154 D21 -3.01315 -0.00541 0.00000 -0.02467 -0.02546 -3.03861 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.08966 -0.00142 0.00000 -0.00098 -0.00185 2.08782 D24 -2.12300 -0.00368 0.00000 -0.02060 -0.01952 -2.14252 D25 2.12300 0.00368 0.00000 0.02060 0.01952 2.14252 D26 -2.07052 0.00226 0.00000 0.01962 0.01767 -2.05285 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.08966 0.00142 0.00000 0.00098 0.00185 -2.08782 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.07052 -0.00226 0.00000 -0.01962 -0.01767 2.05285 D31 1.56896 -0.00740 0.00000 -0.04706 -0.04797 1.52099 D32 -1.50905 -0.00108 0.00000 -0.01321 -0.01353 -1.52258 D33 -0.19203 -0.00092 0.00000 -0.00919 -0.00898 -0.20101 D34 3.01315 0.00541 0.00000 0.02467 0.02546 3.03861 D35 -2.68773 -0.01500 0.00000 -0.09939 -0.10034 -2.78808 D36 0.51744 -0.00868 0.00000 -0.06554 -0.06590 0.45154 D37 -1.58621 0.00830 0.00000 0.04608 0.04715 -1.53906 D38 0.05048 0.00622 0.00000 0.04887 0.04896 0.09944 D39 2.81580 0.01019 0.00000 0.06776 0.06842 2.88422 D40 1.49194 0.00200 0.00000 0.01234 0.01284 1.50477 D41 3.12863 -0.00008 0.00000 0.01513 0.01465 -3.13991 D42 -0.38924 0.00389 0.00000 0.03402 0.03411 -0.35513 Item Value Threshold Converged? Maximum Force 0.055611 0.000450 NO RMS Force 0.011879 0.000300 NO Maximum Displacement 0.183984 0.001800 NO RMS Displacement 0.060613 0.001200 NO Predicted change in Energy=-2.542569D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.401707 -0.660279 -2.518454 2 6 0 0.964148 -0.518266 -1.261735 3 6 0 0.484989 -1.349233 -0.274123 4 6 0 -1.462358 0.390241 0.283791 5 6 0 -1.004312 1.240067 -0.697773 6 6 0 -1.486392 1.026272 -1.977515 7 1 0 0.873414 -0.226142 -3.383544 8 1 0 1.672103 0.264498 -1.048362 9 1 0 -0.240629 1.973053 -0.500365 10 1 0 -2.252282 0.286825 -2.144785 11 1 0 -1.367625 1.775673 -2.741488 12 1 0 -0.303062 -1.454323 -2.703235 13 1 0 1.066977 -1.533791 0.614420 14 1 0 -0.148139 -2.180325 -0.544863 15 1 0 -2.294227 -0.263325 0.069990 16 1 0 -1.404075 0.673485 1.322375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384142 0.000000 3 C 2.349174 1.376764 0.000000 4 C 3.525750 3.016948 2.670056 0.000000 5 C 2.983804 2.699004 3.016948 1.376764 0.000000 6 C 2.588820 2.983804 3.525750 2.349174 1.384142 7 H 1.076737 2.143745 3.328770 4.391481 3.590124 8 H 2.151811 1.076777 2.147747 3.408122 2.870164 9 H 3.379307 2.870164 3.408122 2.147747 1.076777 10 H 2.842586 3.431235 3.697123 2.555906 2.135403 11 H 3.018964 3.590124 4.391481 3.328770 2.143745 12 H 1.077660 2.135403 2.555906 3.697123 3.431235 13 H 3.319714 2.135842 1.078091 3.195114 3.702212 14 H 2.551065 2.124507 1.079289 3.003606 3.529234 15 H 3.758414 3.529234 3.003606 1.079289 2.124507 16 H 4.448791 3.702212 3.195114 1.078091 2.135842 6 7 8 9 10 6 C 0.000000 7 H 3.018964 0.000000 8 H 3.379307 2.516289 0.000000 9 H 2.151811 3.793451 2.622595 0.000000 10 H 1.077660 3.401123 4.074733 3.097456 0.000000 11 H 1.076737 3.072744 3.793451 2.516289 1.831760 12 H 2.842586 1.831760 3.097456 4.074733 2.672625 13 H 4.448791 4.210834 2.522868 3.905193 4.684585 14 H 3.758414 3.594511 3.089329 4.154646 3.615798 15 H 2.551065 4.686388 4.154646 3.089329 2.282466 16 H 3.319714 5.304899 3.905193 2.522868 3.590286 11 12 13 14 15 11 H 0.000000 12 H 3.401123 0.000000 13 H 5.304899 3.590286 0.000000 14 H 4.686388 2.282466 1.799569 0.000000 15 H 3.594511 3.615798 3.634306 2.942554 0.000000 16 H 4.210834 4.684585 3.388121 3.634306 1.799569 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.213107 1.174118 1.294410 2 6 0 -0.511314 -0.004027 1.349502 3 6 0 0.213107 -1.174704 1.335028 4 6 0 0.213107 -1.174704 -1.335028 5 6 0 -0.511314 -0.004027 -1.349502 6 6 0 0.213107 1.174118 -1.294410 7 1 0 -0.250114 2.115523 1.536372 8 1 0 -1.587413 -0.004072 1.311298 9 1 0 -1.587413 -0.004072 -1.311298 10 1 0 1.289516 1.143485 -1.336313 11 1 0 -0.250114 2.115523 -1.536372 12 1 0 1.289516 1.143485 1.336313 13 1 0 -0.224421 -2.092279 1.694061 14 1 0 1.283024 -1.134979 1.471277 15 1 0 1.283024 -1.134979 -1.471277 16 1 0 -0.224421 -2.092279 -1.694061 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6069452 2.9889154 2.1239178 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.5587287941 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.78D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\part1.2\Boat_transopt_changegeo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.956966 0.000000 0.000000 -0.290202 Ang= -33.74 deg. Initial guess 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') 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") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.556055201 A.U. after 12 cycles NFock= 12 Conv=0.39D-08 -V/T= 2.0027 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.001623000 0.026810448 0.001080441 2 6 -0.013031185 -0.035504569 -0.013186308 3 6 0.009340807 0.005374025 0.010878959 4 6 0.007826299 0.006726864 0.011312865 5 6 -0.036926354 -0.014160128 -0.006340355 6 6 0.025910293 0.002216239 -0.006807832 7 1 -0.006862361 0.004389067 0.001890011 8 1 0.000798276 -0.006049599 -0.001963446 9 1 -0.006398198 0.000378677 0.000098340 10 1 0.002234286 0.004453353 0.001376694 11 1 0.005184975 -0.006372258 -0.001561544 12 1 0.004508890 0.002421556 0.000725021 13 1 -0.009022205 0.011195336 0.005260473 14 1 -0.001822066 0.007185797 0.000389568 15 1 0.007063559 -0.000751318 -0.002156158 16 1 0.012817985 -0.008313489 -0.000996729 ------------------------------------------------------------------- Cartesian Forces: Max 0.036926354 RMS 0.011159082 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034342658 RMS 0.007823199 Search for a saddle point. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.08765 0.00572 0.01375 0.01745 0.01861 Eigenvalues --- 0.01939 0.03637 0.03691 0.04850 0.05281 Eigenvalues --- 0.05506 0.05523 0.06222 0.06298 0.06877 Eigenvalues --- 0.07044 0.07448 0.07788 0.08169 0.08445 Eigenvalues --- 0.08548 0.09875 0.11223 0.13366 0.15856 Eigenvalues --- 0.15897 0.16861 0.32237 0.34401 0.34437 Eigenvalues --- 0.34437 0.34438 0.34441 0.34441 0.34447 Eigenvalues --- 0.34564 0.34597 0.36174 0.39218 0.39846 Eigenvalues --- 0.40411 0.590071000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 A25 1 0.63665 -0.57909 -0.14111 -0.14111 0.11674 A1 A16 A10 D42 D4 1 0.11674 -0.11426 -0.11426 -0.11069 0.11069 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04007 0.10117 0.00085 -0.08765 2 R2 -0.61303 -0.57909 0.00000 0.00572 3 R3 0.00325 -0.00438 -0.03286 0.01375 4 R4 0.00242 0.00078 0.00000 0.01745 5 R5 -0.03985 -0.14111 0.00000 0.01861 6 R6 0.00017 0.00017 -0.00821 0.01939 7 R7 0.61683 0.63665 0.01238 0.03637 8 R8 -0.00289 -0.00403 0.00000 0.03691 9 R9 -0.00209 0.00174 0.00000 0.04850 10 R10 -0.03985 -0.14111 -0.01616 0.05281 11 R11 -0.00209 0.00174 0.00538 0.05506 12 R12 -0.00289 -0.00403 0.00000 0.05523 13 R13 0.04007 0.10117 0.00203 0.06222 14 R14 0.00017 0.00017 0.00000 0.06298 15 R15 0.00242 0.00078 0.00000 0.06877 16 R16 0.00325 -0.00438 -0.00166 0.07044 17 A1 0.11717 0.11674 0.00000 0.07448 18 A2 -0.01212 -0.01421 -0.00695 0.07788 19 A3 -0.01809 -0.02361 0.00000 0.08169 20 A4 -0.01364 -0.03082 -0.00175 0.08445 21 A5 0.02081 0.02286 0.01597 0.08548 22 A6 -0.01387 -0.00106 0.00000 0.09875 23 A7 -0.00306 -0.01427 -0.00517 0.11223 24 A8 -0.00256 0.00010 0.00000 0.13366 25 A9 0.00566 0.01353 0.00000 0.15856 26 A10 -0.11788 -0.11426 0.00010 0.15897 27 A11 0.02165 0.03176 0.00000 0.16861 28 A12 0.02771 0.01738 0.03522 0.32237 29 A13 0.01465 0.02702 -0.00701 0.34401 30 A14 -0.02123 -0.02882 0.00000 0.34437 31 A15 0.01805 0.01310 0.00000 0.34437 32 A16 -0.11788 -0.11426 -0.00051 0.34438 33 A17 -0.02123 -0.02882 0.00000 0.34441 34 A18 0.01465 0.02702 0.00000 0.34441 35 A19 0.02771 0.01738 -0.00142 0.34447 36 A20 0.02165 0.03176 0.00038 0.34564 37 A21 0.01805 0.01310 0.00000 0.34597 38 A22 -0.00306 -0.01427 -0.03458 0.36174 39 A23 0.00566 0.01353 0.00000 0.39218 40 A24 -0.00256 0.00010 -0.00804 0.39846 41 A25 0.11717 0.11674 0.00000 0.40411 42 A26 0.02081 0.02286 0.03004 0.59007 43 A27 -0.01364 -0.03082 0.000001000.00000 44 A28 -0.01809 -0.02361 0.000001000.00000 45 A29 -0.01212 -0.01421 0.000001000.00000 46 A30 -0.01387 -0.00106 0.000001000.00000 47 D1 0.07330 0.07009 0.000001000.00000 48 D2 0.07250 0.07664 0.000001000.00000 49 D3 0.12841 0.10414 0.000001000.00000 50 D4 0.12761 0.11069 0.000001000.00000 51 D5 -0.01689 -0.02178 0.000001000.00000 52 D6 -0.01769 -0.01524 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.00877 0.01419 0.000001000.00000 55 D9 0.01960 0.01398 0.000001000.00000 56 D10 -0.01960 -0.01398 0.000001000.00000 57 D11 -0.01083 0.00022 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.00877 -0.01419 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01083 -0.00022 0.000001000.00000 62 D16 0.07181 0.07275 0.000001000.00000 63 D17 0.12456 0.10581 0.000001000.00000 64 D18 -0.01698 -0.02371 0.000001000.00000 65 D19 0.07211 0.06537 0.000001000.00000 66 D20 0.12486 0.09843 0.000001000.00000 67 D21 -0.01668 -0.03109 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00828 -0.00226 0.000001000.00000 70 D24 0.02325 0.00775 0.000001000.00000 71 D25 -0.02325 -0.00775 0.000001000.00000 72 D26 -0.01498 -0.01001 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.00828 0.00226 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01498 0.01001 0.000001000.00000 77 D31 -0.07181 -0.07275 0.000001000.00000 78 D32 -0.07211 -0.06537 0.000001000.00000 79 D33 0.01698 0.02371 0.000001000.00000 80 D34 0.01668 0.03109 0.000001000.00000 81 D35 -0.12456 -0.10581 0.000001000.00000 82 D36 -0.12486 -0.09843 0.000001000.00000 83 D37 -0.07330 -0.07009 0.000001000.00000 84 D38 0.01689 0.02178 0.000001000.00000 85 D39 -0.12841 -0.10414 0.000001000.00000 86 D40 -0.07250 -0.07664 0.000001000.00000 87 D41 0.01769 0.01524 0.000001000.00000 88 D42 -0.12761 -0.11069 0.000001000.00000 RFO step: Lambda0=8.324396868D-06 Lambda=-3.81258693D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.555 Iteration 1 RMS(Cart)= 0.06060692 RMS(Int)= 0.00188489 Iteration 2 RMS(Cart)= 0.00230023 RMS(Int)= 0.00082212 Iteration 3 RMS(Cart)= 0.00000440 RMS(Int)= 0.00082211 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00082211 ClnCor: largest displacement from symmetrization is 1.31D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61565 -0.00571 0.00000 -0.00951 -0.00950 2.60615 R2 4.89216 -0.01309 0.00000 -0.16241 -0.16228 4.72988 R3 2.03474 -0.00276 0.00000 -0.00488 -0.00488 2.02986 R4 2.03648 -0.00486 0.00000 -0.00373 -0.00373 2.03275 R5 2.60171 -0.00208 0.00000 -0.00817 -0.00818 2.59353 R6 2.03481 -0.00426 0.00000 -0.00125 -0.00125 2.03356 R7 5.04568 -0.01120 0.00000 -0.17685 -0.17698 4.86869 R8 2.03730 -0.00245 0.00000 -0.00607 -0.00607 2.03123 R9 2.03956 -0.00456 0.00000 -0.00476 -0.00476 2.03480 R10 2.60171 -0.00208 0.00000 -0.00817 -0.00818 2.59353 R11 2.03956 -0.00456 0.00000 -0.00476 -0.00476 2.03480 R12 2.03730 -0.00245 0.00000 -0.00607 -0.00607 2.03123 R13 2.61565 -0.00571 0.00000 -0.00951 -0.00950 2.60615 R14 2.03481 -0.00426 0.00000 -0.00125 -0.00125 2.03356 R15 2.03648 -0.00486 0.00000 -0.00373 -0.00373 2.03275 R16 2.03474 -0.00276 0.00000 -0.00488 -0.00488 2.02986 A1 1.61061 0.00399 0.00000 0.03659 0.03462 1.64523 A2 2.10608 0.00135 0.00000 0.00373 0.00428 2.11036 A3 2.09096 -0.00093 0.00000 -0.00211 -0.00191 2.08905 A4 1.79745 -0.00284 0.00000 -0.02779 -0.02682 1.77063 A5 1.60969 -0.00361 0.00000 -0.01793 -0.01761 1.59208 A6 2.03289 0.00033 0.00000 0.00103 0.00046 2.03335 A7 2.03528 0.03434 0.00000 0.05646 0.05590 2.09118 A8 2.11960 -0.01744 0.00000 -0.02995 -0.03008 2.08952 A9 2.12403 -0.01733 0.00000 -0.03028 -0.03040 2.09362 A10 1.58131 0.00357 0.00000 0.03942 0.03747 1.61878 A11 2.10211 0.00184 0.00000 0.00698 0.00772 2.10983 A12 2.08172 -0.00064 0.00000 0.00222 0.00262 2.08434 A13 1.91031 -0.00675 0.00000 -0.05796 -0.05704 1.85327 A14 1.69737 -0.00686 0.00000 -0.05005 -0.05010 1.64727 A15 1.97316 0.00376 0.00000 0.02502 0.02222 1.99538 A16 1.58131 0.00357 0.00000 0.03942 0.03747 1.61878 A17 1.69737 -0.00686 0.00000 -0.05005 -0.05010 1.64727 A18 1.91031 -0.00675 0.00000 -0.05796 -0.05704 1.85327 A19 2.08172 -0.00064 0.00000 0.00222 0.00262 2.08434 A20 2.10211 0.00184 0.00000 0.00698 0.00772 2.10983 A21 1.97316 0.00376 0.00000 0.02502 0.02222 1.99538 A22 2.03528 0.03434 0.00000 0.05646 0.05590 2.09118 A23 2.12403 -0.01733 0.00000 -0.03028 -0.03040 2.09362 A24 2.11960 -0.01744 0.00000 -0.02995 -0.03008 2.08952 A25 1.61061 0.00399 0.00000 0.03659 0.03462 1.64523 A26 1.60969 -0.00361 0.00000 -0.01793 -0.01761 1.59208 A27 1.79745 -0.00284 0.00000 -0.02779 -0.02682 1.77063 A28 2.09096 -0.00093 0.00000 -0.00211 -0.00191 2.08905 A29 2.10608 0.00135 0.00000 0.00373 0.00428 2.11036 A30 2.03289 0.00033 0.00000 0.00103 0.00046 2.03335 D1 1.53906 -0.00792 0.00000 -0.06568 -0.06659 1.47247 D2 -1.50477 -0.00221 0.00000 -0.02132 -0.02164 -1.52641 D3 -2.88422 -0.00846 0.00000 -0.07467 -0.07537 -2.95959 D4 0.35513 -0.00275 0.00000 -0.03030 -0.03041 0.32472 D5 -0.09944 -0.00599 0.00000 -0.06591 -0.06602 -0.16546 D6 3.13991 -0.00027 0.00000 -0.02155 -0.02106 3.11884 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09364 0.00091 0.00000 0.00086 0.00104 -2.09259 D9 2.13303 0.00206 0.00000 0.00944 0.00910 2.14213 D10 -2.13303 -0.00206 0.00000 -0.00944 -0.00910 -2.14213 D11 2.05652 -0.00114 0.00000 -0.00858 -0.00805 2.04846 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09364 -0.00091 0.00000 -0.00086 -0.00104 2.09259 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.05652 0.00114 0.00000 0.00858 0.00805 -2.04846 D16 -1.52099 0.00748 0.00000 0.06275 0.06376 -1.45723 D17 2.78808 0.01273 0.00000 0.10448 0.10537 2.89345 D18 0.20101 0.00157 0.00000 0.02780 0.02771 0.22872 D19 1.52258 0.00176 0.00000 0.01830 0.01873 1.54131 D20 -0.45154 0.00700 0.00000 0.06003 0.06034 -0.39119 D21 -3.03861 -0.00416 0.00000 -0.01665 -0.01732 -3.05593 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.08782 -0.00068 0.00000 0.00402 0.00306 2.09088 D24 -2.14252 -0.00191 0.00000 -0.01052 -0.00949 -2.15201 D25 2.14252 0.00191 0.00000 0.01052 0.00949 2.15201 D26 -2.05285 0.00123 0.00000 0.01454 0.01256 -2.04029 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.08782 0.00068 0.00000 -0.00402 -0.00306 -2.09088 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.05285 -0.00123 0.00000 -0.01454 -0.01256 2.04029 D31 1.52099 -0.00748 0.00000 -0.06275 -0.06376 1.45723 D32 -1.52258 -0.00176 0.00000 -0.01830 -0.01873 -1.54131 D33 -0.20101 -0.00157 0.00000 -0.02780 -0.02771 -0.22872 D34 3.03861 0.00416 0.00000 0.01665 0.01732 3.05593 D35 -2.78808 -0.01273 0.00000 -0.10448 -0.10537 -2.89345 D36 0.45154 -0.00700 0.00000 -0.06003 -0.06034 0.39119 D37 -1.53906 0.00792 0.00000 0.06568 0.06659 -1.47247 D38 0.09944 0.00599 0.00000 0.06591 0.06602 0.16546 D39 2.88422 0.00846 0.00000 0.07467 0.07537 2.95959 D40 1.50477 0.00221 0.00000 0.02132 0.02164 1.52641 D41 -3.13991 0.00027 0.00000 0.02155 0.02106 -3.11884 D42 -0.35513 0.00275 0.00000 0.03030 0.03041 -0.32472 Item Value Threshold Converged? Maximum Force 0.034343 0.000450 NO RMS Force 0.007823 0.000300 NO Maximum Displacement 0.185837 0.001800 NO RMS Displacement 0.061318 0.001200 NO Predicted change in Energy=-1.839414D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.373383 -0.623859 -2.525374 2 6 0 0.943093 -0.545526 -1.271880 3 6 0 0.453569 -1.320201 -0.250201 4 6 0 -1.425473 0.358260 0.288144 5 6 0 -1.031964 1.218700 -0.706027 6 6 0 -1.452084 1.006746 -2.002378 7 1 0 0.839324 -0.157518 -3.373452 8 1 0 1.677691 0.213479 -1.066212 9 1 0 -0.294909 1.975511 -0.501064 10 1 0 -2.204180 0.264636 -2.204179 11 1 0 -1.297161 1.750904 -2.761350 12 1 0 -0.345321 -1.395797 -2.736741 13 1 0 1.010318 -1.448799 0.660214 14 1 0 -0.220639 -2.128887 -0.475826 15 1 0 -2.219677 -0.343240 0.096897 16 1 0 -1.305734 0.620023 1.323762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379113 0.000000 3 C 2.380700 1.372437 0.000000 4 C 3.480850 2.976677 2.576401 0.000000 5 C 2.946192 2.708049 2.976677 1.372437 0.000000 6 C 2.502943 2.946192 3.480850 2.380700 1.379113 7 H 1.074156 2.139608 3.354897 4.336198 3.537068 8 H 2.128734 1.076114 2.125212 3.388933 2.912462 9 H 3.361721 2.912462 3.388933 2.125212 1.076114 10 H 2.745254 3.380957 3.659695 2.612819 2.128096 11 H 2.913057 3.537068 4.336198 3.354897 2.139608 12 H 1.075686 2.128096 2.612819 3.659695 3.380957 13 H 3.351743 2.133872 1.074878 3.055647 3.626718 14 H 2.611249 2.120144 1.076771 2.867259 3.452185 15 H 3.698515 3.452185 2.867259 1.076771 2.120144 16 H 4.379786 3.626718 3.055647 1.074878 2.133872 6 7 8 9 10 6 C 0.000000 7 H 2.913057 0.000000 8 H 3.361721 2.482711 0.000000 9 H 2.128734 3.753253 2.704681 0.000000 10 H 1.075686 3.287603 4.045554 3.077826 0.000000 11 H 1.074156 2.929388 3.753253 2.482711 1.828146 12 H 2.745254 1.828146 3.077826 4.045554 2.548728 13 H 4.379786 4.238762 2.487791 3.844227 4.633962 14 H 3.698515 3.661428 3.072279 4.105148 3.556767 15 H 2.611249 4.629827 4.105148 3.072279 2.380064 16 H 3.351743 5.222036 3.844227 2.487791 3.657851 11 12 13 14 15 11 H 0.000000 12 H 3.287603 0.000000 13 H 5.222036 3.657851 0.000000 14 H 4.629827 2.380064 1.807862 0.000000 15 H 3.661428 3.556767 3.460124 2.740930 0.000000 16 H 4.238762 4.633962 3.175597 3.460124 1.807862 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.202984 1.190239 1.251472 2 6 0 -0.481662 -0.002528 1.354025 3 6 0 0.202984 -1.190177 1.288201 4 6 0 0.202984 -1.190177 -1.288201 5 6 0 -0.481662 -0.002528 -1.354025 6 6 0 0.202984 1.190239 -1.251472 7 1 0 -0.281659 2.124835 1.464694 8 1 0 -1.557775 -0.001843 1.352341 9 1 0 -1.557775 -0.001843 -1.352341 10 1 0 1.278426 1.191010 -1.274364 11 1 0 -0.281659 2.124835 -1.464694 12 1 0 1.278426 1.191010 1.274364 13 1 0 -0.261428 -2.112091 1.587799 14 1 0 1.276604 -1.187112 1.370465 15 1 0 1.276604 -1.187112 -1.370465 16 1 0 -0.261428 -2.112091 -1.587799 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5491650 3.1414990 2.1656937 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.1166936356 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.57D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\part1.2\Boat_transopt_changegeo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000211 Ang= 0.02 deg. Initial guess 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') 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") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.574362185 A.U. after 12 cycles NFock= 12 Conv=0.49D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.007985351 0.020794217 0.003196767 2 6 -0.003621633 -0.023802570 -0.007861309 3 6 0.001082280 0.006093539 0.006042699 4 6 0.007563213 0.000304423 0.004185915 5 6 -0.024783897 -0.004899305 -0.001798333 6 6 0.021244402 -0.005315361 -0.005177541 7 1 -0.004222590 0.003314548 0.001181118 8 1 0.001772690 -0.004407676 -0.001425489 9 1 -0.004736158 0.001406375 0.000439292 10 1 0.000257935 0.003290420 0.000705884 11 1 0.003779300 -0.003833167 -0.001111419 12 1 0.003325493 0.000550313 -0.000172969 13 1 -0.006046091 0.008434578 0.003626079 14 1 -0.001099611 0.004025075 0.000224809 15 1 0.003963658 -0.000497707 -0.001225815 16 1 0.009506360 -0.005457702 -0.000829689 ------------------------------------------------------------------- Cartesian Forces: Max 0.024783897 RMS 0.007711442 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017520790 RMS 0.004800900 Search for a saddle point. Step number 6 out of a maximum of 98 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 --- -0.08859 0.00574 0.01417 0.01710 0.01876 Eigenvalues --- 0.01934 0.03494 0.03602 0.04986 0.05406 Eigenvalues --- 0.05470 0.05518 0.06220 0.06317 0.07053 Eigenvalues --- 0.07220 0.07529 0.07825 0.08113 0.08456 Eigenvalues --- 0.08596 0.09534 0.11150 0.13617 0.15780 Eigenvalues --- 0.15811 0.17520 0.32300 0.34402 0.34437 Eigenvalues --- 0.34437 0.34438 0.34441 0.34441 0.34446 Eigenvalues --- 0.34563 0.34597 0.36171 0.39063 0.39885 Eigenvalues --- 0.40507 0.587951000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 A25 1 0.62768 -0.59510 -0.14132 -0.14132 0.11892 A1 A16 A10 D17 D35 1 0.11892 -0.11118 -0.11118 0.11066 -0.11066 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03940 0.10138 0.00237 -0.08859 2 R2 -0.61435 -0.59510 0.00000 0.00574 3 R3 0.00330 -0.00445 -0.02784 0.01417 4 R4 0.00247 0.00083 0.00000 0.01710 5 R5 -0.03895 -0.14132 0.00000 0.01876 6 R6 0.00019 0.00035 -0.00534 0.01934 7 R7 0.62068 0.62768 0.00803 0.03494 8 R8 -0.00284 -0.00422 0.00000 0.03602 9 R9 -0.00205 0.00169 0.00000 0.04986 10 R10 -0.03895 -0.14132 -0.01088 0.05406 11 R11 -0.00205 0.00169 0.00666 0.05470 12 R12 -0.00284 -0.00422 0.00000 0.05518 13 R13 0.03940 0.10138 0.00202 0.06220 14 R14 0.00019 0.00035 0.00000 0.06317 15 R15 0.00247 0.00083 0.00000 0.07053 16 R16 0.00330 -0.00445 -0.00342 0.07220 17 A1 0.11756 0.11892 0.00000 0.07529 18 A2 -0.01123 -0.01373 -0.00380 0.07825 19 A3 -0.01849 -0.02291 0.00000 0.08113 20 A4 -0.01155 -0.03088 0.00954 0.08456 21 A5 0.01848 0.01996 -0.00144 0.08596 22 A6 -0.01341 -0.00097 0.00000 0.09534 23 A7 -0.00350 -0.01336 -0.00248 0.11150 24 A8 -0.00068 -0.00161 0.00000 0.13617 25 A9 0.00428 0.01378 0.00000 0.15780 26 A10 -0.11858 -0.11118 0.00002 0.15811 27 A11 0.01743 0.02874 0.00000 0.17520 28 A12 0.02443 0.01462 0.01741 0.32300 29 A13 0.01342 0.02167 -0.00347 0.34402 30 A14 -0.01778 -0.02948 0.00000 0.34437 31 A15 0.01607 0.01193 0.00000 0.34437 32 A16 -0.11858 -0.11118 -0.00027 0.34438 33 A17 -0.01778 -0.02948 0.00000 0.34441 34 A18 0.01342 0.02167 0.00000 0.34441 35 A19 0.02443 0.01462 -0.00073 0.34446 36 A20 0.01743 0.02874 0.00025 0.34563 37 A21 0.01607 0.01193 0.00000 0.34597 38 A22 -0.00350 -0.01336 -0.01776 0.36171 39 A23 0.00428 0.01378 0.00000 0.39063 40 A24 -0.00068 -0.00161 -0.00379 0.39885 41 A25 0.11756 0.11892 0.00000 0.40507 42 A26 0.01848 0.01996 0.01473 0.58795 43 A27 -0.01155 -0.03088 0.000001000.00000 44 A28 -0.01849 -0.02291 0.000001000.00000 45 A29 -0.01123 -0.01373 0.000001000.00000 46 A30 -0.01341 -0.00097 0.000001000.00000 47 D1 0.06945 0.06137 0.000001000.00000 48 D2 0.06828 0.06973 0.000001000.00000 49 D3 0.12866 0.09779 0.000001000.00000 50 D4 0.12749 0.10615 0.000001000.00000 51 D5 -0.01762 -0.02769 0.000001000.00000 52 D6 -0.01879 -0.01933 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.00884 0.01305 0.000001000.00000 55 D9 0.01969 0.01325 0.000001000.00000 56 D10 -0.01969 -0.01325 0.000001000.00000 57 D11 -0.01086 -0.00020 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.00884 -0.01305 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01086 0.00020 0.000001000.00000 62 D16 0.06671 0.07147 0.000001000.00000 63 D17 0.12378 0.11066 0.000001000.00000 64 D18 -0.01901 -0.02462 0.000001000.00000 65 D19 0.06748 0.06182 0.000001000.00000 66 D20 0.12454 0.10100 0.000001000.00000 67 D21 -0.01825 -0.03428 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00912 -0.00107 0.000001000.00000 70 D24 0.02293 0.00597 0.000001000.00000 71 D25 -0.02293 -0.00597 0.000001000.00000 72 D26 -0.01380 -0.00704 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.00912 0.00107 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01380 0.00704 0.000001000.00000 77 D31 -0.06671 -0.07147 0.000001000.00000 78 D32 -0.06748 -0.06182 0.000001000.00000 79 D33 0.01901 0.02462 0.000001000.00000 80 D34 0.01825 0.03428 0.000001000.00000 81 D35 -0.12378 -0.11066 0.000001000.00000 82 D36 -0.12454 -0.10100 0.000001000.00000 83 D37 -0.06945 -0.06137 0.000001000.00000 84 D38 0.01762 0.02769 0.000001000.00000 85 D39 -0.12866 -0.09779 0.000001000.00000 86 D40 -0.06828 -0.06973 0.000001000.00000 87 D41 0.01879 0.01933 0.000001000.00000 88 D42 -0.12749 -0.10615 0.000001000.00000 RFO step: Lambda0=6.347302179D-05 Lambda=-2.61954984D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.542 Iteration 1 RMS(Cart)= 0.05635261 RMS(Int)= 0.00151379 Iteration 2 RMS(Cart)= 0.00210692 RMS(Int)= 0.00058119 Iteration 3 RMS(Cart)= 0.00000222 RMS(Int)= 0.00058119 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00058119 ClnCor: largest displacement from symmetrization is 1.18D-08 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60615 -0.00247 0.00000 -0.00317 -0.00316 2.60299 R2 4.72988 -0.01239 0.00000 -0.16789 -0.16778 4.56210 R3 2.02986 -0.00133 0.00000 -0.00203 -0.00203 2.02783 R4 2.03275 -0.00258 0.00000 -0.00244 -0.00244 2.03031 R5 2.59353 -0.00145 0.00000 -0.00106 -0.00107 2.59246 R6 2.03356 -0.00217 0.00000 0.00002 0.00002 2.03358 R7 4.86869 -0.01063 0.00000 -0.20401 -0.20412 4.66458 R8 2.03123 -0.00107 0.00000 -0.00270 -0.00270 2.02853 R9 2.03480 -0.00238 0.00000 -0.00320 -0.00320 2.03160 R10 2.59353 -0.00145 0.00000 -0.00106 -0.00107 2.59246 R11 2.03480 -0.00238 0.00000 -0.00320 -0.00320 2.03160 R12 2.03123 -0.00107 0.00000 -0.00270 -0.00270 2.02853 R13 2.60615 -0.00247 0.00000 -0.00317 -0.00316 2.60299 R14 2.03356 -0.00217 0.00000 0.00002 0.00002 2.03358 R15 2.03275 -0.00258 0.00000 -0.00244 -0.00244 2.03031 R16 2.02986 -0.00133 0.00000 -0.00203 -0.00203 2.02783 A1 1.64523 0.00281 0.00000 0.03455 0.03308 1.67831 A2 2.11036 0.00064 0.00000 -0.00081 -0.00052 2.10984 A3 2.08905 -0.00039 0.00000 0.00219 0.00236 2.09141 A4 1.77063 -0.00137 0.00000 -0.01555 -0.01487 1.75576 A5 1.59208 -0.00257 0.00000 -0.01706 -0.01681 1.57527 A6 2.03335 0.00007 0.00000 -0.00243 -0.00274 2.03061 A7 2.09118 0.01752 0.00000 0.03493 0.03432 2.12550 A8 2.08952 -0.00902 0.00000 -0.01968 -0.01980 2.06972 A9 2.09362 -0.00899 0.00000 -0.02075 -0.02085 2.07278 A10 1.61878 0.00243 0.00000 0.04156 0.04011 1.65889 A11 2.10983 0.00097 0.00000 -0.00021 0.00041 2.11024 A12 2.08434 -0.00009 0.00000 0.00525 0.00571 2.09005 A13 1.85327 -0.00422 0.00000 -0.04448 -0.04374 1.80953 A14 1.64727 -0.00523 0.00000 -0.04421 -0.04423 1.60304 A15 1.99538 0.00216 0.00000 0.01526 0.01343 2.00882 A16 1.61878 0.00243 0.00000 0.04156 0.04011 1.65889 A17 1.64727 -0.00523 0.00000 -0.04421 -0.04423 1.60304 A18 1.85327 -0.00422 0.00000 -0.04448 -0.04374 1.80953 A19 2.08434 -0.00009 0.00000 0.00525 0.00571 2.09005 A20 2.10983 0.00097 0.00000 -0.00021 0.00041 2.11024 A21 1.99538 0.00216 0.00000 0.01526 0.01343 2.00882 A22 2.09118 0.01752 0.00000 0.03493 0.03432 2.12550 A23 2.09362 -0.00899 0.00000 -0.02075 -0.02085 2.07278 A24 2.08952 -0.00902 0.00000 -0.01968 -0.01980 2.06972 A25 1.64523 0.00281 0.00000 0.03455 0.03308 1.67831 A26 1.59208 -0.00257 0.00000 -0.01706 -0.01681 1.57527 A27 1.77063 -0.00137 0.00000 -0.01555 -0.01487 1.75576 A28 2.08905 -0.00039 0.00000 0.00219 0.00236 2.09141 A29 2.11036 0.00064 0.00000 -0.00081 -0.00052 2.10984 A30 2.03335 0.00007 0.00000 -0.00243 -0.00274 2.03061 D1 1.47247 -0.00676 0.00000 -0.07296 -0.07349 1.39899 D2 -1.52641 -0.00209 0.00000 -0.02730 -0.02742 -1.55383 D3 -2.95959 -0.00642 0.00000 -0.06943 -0.06992 -3.02951 D4 0.32472 -0.00175 0.00000 -0.02377 -0.02386 0.30086 D5 -0.16546 -0.00536 0.00000 -0.07339 -0.07347 -0.23893 D6 3.11884 -0.00069 0.00000 -0.02773 -0.02740 3.09144 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09259 0.00045 0.00000 -0.00286 -0.00271 -2.09530 D9 2.14213 0.00117 0.00000 0.00573 0.00559 2.14772 D10 -2.14213 -0.00117 0.00000 -0.00573 -0.00559 -2.14772 D11 2.04846 -0.00072 0.00000 -0.00858 -0.00830 2.04016 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09259 -0.00045 0.00000 0.00286 0.00271 2.09530 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.04846 0.00072 0.00000 0.00858 0.00830 -2.04016 D16 -1.45723 0.00666 0.00000 0.06819 0.06889 -1.38834 D17 2.89345 0.00984 0.00000 0.09420 0.09477 2.98822 D18 0.22872 0.00201 0.00000 0.04160 0.04160 0.27032 D19 1.54131 0.00198 0.00000 0.02252 0.02284 1.56416 D20 -0.39119 0.00516 0.00000 0.04853 0.04873 -0.34247 D21 -3.05593 -0.00267 0.00000 -0.00406 -0.00444 -3.06037 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09088 -0.00033 0.00000 0.00571 0.00498 2.09586 D24 -2.15201 -0.00091 0.00000 -0.00448 -0.00379 -2.15580 D25 2.15201 0.00091 0.00000 0.00448 0.00379 2.15580 D26 -2.04029 0.00058 0.00000 0.01019 0.00877 -2.03153 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09088 0.00033 0.00000 -0.00571 -0.00498 -2.09586 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.04029 -0.00058 0.00000 -0.01019 -0.00877 2.03153 D31 1.45723 -0.00666 0.00000 -0.06819 -0.06889 1.38834 D32 -1.54131 -0.00198 0.00000 -0.02252 -0.02284 -1.56416 D33 -0.22872 -0.00201 0.00000 -0.04160 -0.04160 -0.27032 D34 3.05593 0.00267 0.00000 0.00406 0.00444 3.06037 D35 -2.89345 -0.00984 0.00000 -0.09420 -0.09477 -2.98822 D36 0.39119 -0.00516 0.00000 -0.04853 -0.04873 0.34247 D37 -1.47247 0.00676 0.00000 0.07296 0.07349 -1.39899 D38 0.16546 0.00536 0.00000 0.07339 0.07347 0.23893 D39 2.95959 0.00642 0.00000 0.06943 0.06992 3.02951 D40 1.52641 0.00209 0.00000 0.02730 0.02742 1.55383 D41 -3.11884 0.00069 0.00000 0.02773 0.02740 -3.09144 D42 -0.32472 0.00175 0.00000 0.02377 0.02386 -0.30086 Item Value Threshold Converged? Maximum Force 0.017521 0.000450 NO RMS Force 0.004801 0.000300 NO Maximum Displacement 0.168474 0.001800 NO RMS Displacement 0.057270 0.001200 NO Predicted change in Energy=-1.243906D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.342999 -0.589262 -2.526841 2 6 0 0.925186 -0.564697 -1.278724 3 6 0 0.415524 -1.286578 -0.229358 4 6 0 -1.384740 0.321514 0.286417 5 6 0 -1.051124 1.200650 -0.712512 6 6 0 -1.417715 0.983501 -2.022397 7 1 0 0.809226 -0.102447 -3.361797 8 1 0 1.689214 0.166955 -1.081253 9 1 0 -0.344439 1.983523 -0.498612 10 1 0 -2.156260 0.238410 -2.254164 11 1 0 -1.239354 1.727454 -2.774880 12 1 0 -0.388537 -1.340615 -2.760616 13 1 0 0.953942 -1.370097 0.695534 14 1 0 -0.293144 -2.072929 -0.417054 15 1 0 -2.143959 -0.419681 0.113204 16 1 0 -1.216581 0.568731 1.317388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377440 0.000000 3 C 2.402069 1.371873 0.000000 4 C 3.424765 2.927592 2.468387 0.000000 5 C 2.905022 2.709769 2.927592 1.371873 0.000000 6 C 2.414158 2.905022 3.424765 2.402069 1.377440 7 H 1.073083 2.136894 3.371845 4.278164 3.489652 8 H 2.115156 1.076126 2.112053 3.368026 2.951940 9 H 3.347463 2.951940 3.368026 2.112053 1.076126 10 H 2.646826 3.330432 3.611025 2.656445 2.126951 11 H 2.816476 3.489652 4.278164 3.371845 2.136894 12 H 1.074396 2.126951 2.656445 3.611025 3.330432 13 H 3.371447 2.132414 1.073450 2.915195 3.551285 14 H 2.656529 2.121690 1.075076 2.723933 3.373151 15 H 3.630916 3.373151 2.723933 1.075076 2.121690 16 H 4.307126 3.551285 2.915195 1.073450 2.132414 6 7 8 9 10 6 C 0.000000 7 H 2.816476 0.000000 8 H 3.347463 2.459235 0.000000 9 H 2.115156 3.725593 2.788393 0.000000 10 H 1.074396 3.183887 4.021007 3.067585 0.000000 11 H 1.073083 2.808859 3.725593 2.459235 1.824585 12 H 2.646826 1.824585 3.067585 4.021007 2.423769 13 H 4.307126 4.253212 2.461732 3.789268 4.578359 14 H 3.630916 3.710731 3.063981 4.057596 3.491198 15 H 2.656529 4.571386 4.057596 3.063981 2.457166 16 H 3.371447 5.142873 3.789268 2.461732 3.707842 11 12 13 14 15 11 H 0.000000 12 H 3.183887 0.000000 13 H 5.142873 3.707842 0.000000 14 H 4.571386 2.457166 1.813022 0.000000 15 H 3.710731 3.491198 3.292323 2.537700 0.000000 16 H 4.253212 4.578359 2.976059 3.292323 1.813022 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.195703 1.201146 1.207079 2 6 0 -0.459415 -0.001483 1.354884 3 6 0 0.195703 -1.200770 1.234193 4 6 0 0.195703 -1.200770 -1.234193 5 6 0 -0.459415 -0.001483 -1.354884 6 6 0 0.195703 1.201146 -1.207079 7 1 0 -0.305424 2.129279 1.404430 8 1 0 -1.534822 -0.000583 1.394197 9 1 0 -1.534822 -0.000583 -1.394197 10 1 0 1.269733 1.228769 -1.211885 11 1 0 -0.305424 2.129279 -1.404430 12 1 0 1.269733 1.228769 1.211885 13 1 0 -0.291321 -2.123088 1.488030 14 1 0 1.269882 -1.227736 1.268850 15 1 0 1.269882 -1.227736 -1.268850 16 1 0 -0.291321 -2.123088 -1.488030 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5107177 3.3107211 2.2196682 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.8453329111 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.42D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\part1.2\Boat_transopt_changegeo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000224 Ang= 0.03 deg. Initial guess 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') 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") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.586663022 A.U. after 12 cycles NFock= 12 Conv=0.59D-08 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.010117619 0.016590318 0.004771492 2 6 0.001776067 -0.017621415 -0.005235998 3 6 -0.003577194 0.007696586 0.003145930 4 6 0.008501105 -0.003092397 -0.000314497 5 6 -0.018454500 0.000449608 0.000560049 6 6 0.017865611 -0.008405799 -0.003245688 7 1 -0.002396390 0.002186207 0.000776476 8 1 0.001888102 -0.003378486 -0.001079130 9 1 -0.003659942 0.001577324 0.000510382 10 1 -0.001072207 0.002663048 0.000602767 11 1 0.002467149 -0.002158166 -0.000616925 12 1 0.002782801 -0.000780452 -0.000501690 13 1 -0.003815028 0.005760165 0.002193977 14 1 -0.000072233 0.001634131 -0.000194292 15 1 0.001498271 0.000231272 -0.000644241 16 1 0.006386006 -0.003351943 -0.000728613 ------------------------------------------------------------------- Cartesian Forces: Max 0.018454500 RMS 0.006172929 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009906204 RMS 0.002984319 Search for a saddle point. Step number 7 out of a maximum of 98 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 --- -0.08912 0.00579 0.01399 0.01657 0.01890 Eigenvalues --- 0.01941 0.03378 0.03587 0.05071 0.05362 Eigenvalues --- 0.05572 0.05607 0.06198 0.06278 0.07109 Eigenvalues --- 0.07331 0.07638 0.07879 0.08108 0.08336 Eigenvalues --- 0.08779 0.09239 0.11186 0.13983 0.15677 Eigenvalues --- 0.15701 0.18062 0.32392 0.34402 0.34437 Eigenvalues --- 0.34437 0.34438 0.34441 0.34441 0.34446 Eigenvalues --- 0.34564 0.34597 0.36199 0.38899 0.39909 Eigenvalues --- 0.40558 0.586831000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 A25 1 0.61760 -0.61017 -0.14114 -0.14114 0.12030 A1 D17 D35 A16 A10 1 0.12030 0.11442 -0.11442 -0.10813 -0.10813 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03852 0.10171 0.00273 -0.08912 2 R2 -0.61603 -0.61017 0.00000 0.00579 3 R3 0.00326 -0.00446 -0.02223 0.01399 4 R4 0.00244 0.00084 0.00000 0.01657 5 R5 -0.03814 -0.14114 0.00000 0.01890 6 R6 0.00015 0.00053 0.00335 0.01941 7 R7 0.62278 0.61760 0.00308 0.03378 8 R8 -0.00288 -0.00431 0.00000 0.03587 9 R9 -0.00208 0.00162 0.00000 0.05071 10 R10 -0.03814 -0.14114 -0.00014 0.05362 11 R11 -0.00208 0.00162 0.00000 0.05572 12 R12 -0.00288 -0.00431 0.00823 0.05607 13 R13 0.03852 0.10171 0.00171 0.06198 14 R14 0.00015 0.00053 0.00000 0.06278 15 R15 0.00244 0.00084 0.00000 0.07109 16 R16 0.00326 -0.00446 -0.00372 0.07331 17 A1 0.11791 0.12030 0.00000 0.07638 18 A2 -0.01107 -0.01410 -0.00186 0.07879 19 A3 -0.01922 -0.02231 0.00000 0.08108 20 A4 -0.01027 -0.03041 0.00499 0.08336 21 A5 0.01632 0.01743 -0.00044 0.08779 22 A6 -0.01324 -0.00140 0.00000 0.09239 23 A7 -0.00281 -0.01245 -0.00135 0.11186 24 A8 0.00071 -0.00324 0.00000 0.13983 25 A9 0.00224 0.01385 0.00000 0.15677 26 A10 -0.11879 -0.10813 0.00001 0.15701 27 A11 0.01467 0.02648 0.00000 0.18062 28 A12 0.02211 0.01288 0.00726 0.32392 29 A13 0.01202 0.01716 -0.00168 0.34402 30 A14 -0.01524 -0.03013 0.00000 0.34437 31 A15 0.01477 0.01090 0.00000 0.34437 32 A16 -0.11879 -0.10813 -0.00015 0.34438 33 A17 -0.01524 -0.03013 0.00000 0.34441 34 A18 0.01202 0.01716 0.00000 0.34441 35 A19 0.02211 0.01288 -0.00038 0.34446 36 A20 0.01467 0.02648 -0.00004 0.34564 37 A21 0.01477 0.01090 0.00000 0.34597 38 A22 -0.00281 -0.01245 -0.00855 0.36199 39 A23 0.00224 0.01385 0.00000 0.38899 40 A24 0.00071 -0.00324 -0.00153 0.39909 41 A25 0.11791 0.12030 0.00000 0.40558 42 A26 0.01632 0.01743 0.00390 0.58683 43 A27 -0.01027 -0.03041 0.000001000.00000 44 A28 -0.01922 -0.02231 0.000001000.00000 45 A29 -0.01107 -0.01410 0.000001000.00000 46 A30 -0.01324 -0.00140 0.000001000.00000 47 D1 0.06636 0.05414 0.000001000.00000 48 D2 0.06526 0.06393 0.000001000.00000 49 D3 0.12804 0.09234 0.000001000.00000 50 D4 0.12694 0.10213 0.000001000.00000 51 D5 -0.01840 -0.03285 0.000001000.00000 52 D6 -0.01950 -0.02306 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.00933 0.01213 0.000001000.00000 55 D9 0.02043 0.01291 0.000001000.00000 56 D10 -0.02043 -0.01291 0.000001000.00000 57 D11 -0.01110 -0.00077 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.00933 -0.01213 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01110 0.00077 0.000001000.00000 62 D16 0.06342 0.07121 0.000001000.00000 63 D17 0.12350 0.11442 0.000001000.00000 64 D18 -0.02027 -0.02484 0.000001000.00000 65 D19 0.06436 0.05961 0.000001000.00000 66 D20 0.12444 0.10283 0.000001000.00000 67 D21 -0.01933 -0.03644 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00994 -0.00022 0.000001000.00000 70 D24 0.02282 0.00515 0.000001000.00000 71 D25 -0.02282 -0.00515 0.000001000.00000 72 D26 -0.01288 -0.00537 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.00994 0.00022 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01288 0.00537 0.000001000.00000 77 D31 -0.06342 -0.07121 0.000001000.00000 78 D32 -0.06436 -0.05961 0.000001000.00000 79 D33 0.02027 0.02484 0.000001000.00000 80 D34 0.01933 0.03644 0.000001000.00000 81 D35 -0.12350 -0.11442 0.000001000.00000 82 D36 -0.12444 -0.10283 0.000001000.00000 83 D37 -0.06636 -0.05414 0.000001000.00000 84 D38 0.01840 0.03285 0.000001000.00000 85 D39 -0.12804 -0.09234 0.000001000.00000 86 D40 -0.06526 -0.06393 0.000001000.00000 87 D41 0.01950 0.02306 0.000001000.00000 88 D42 -0.12694 -0.10213 0.000001000.00000 RFO step: Lambda0=8.330735699D-05 Lambda=-1.78153130D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.601 Iteration 1 RMS(Cart)= 0.05201214 RMS(Int)= 0.00226098 Iteration 2 RMS(Cart)= 0.00343213 RMS(Int)= 0.00045323 Iteration 3 RMS(Cart)= 0.00000393 RMS(Int)= 0.00045322 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00045322 ClnCor: largest displacement from symmetrization is 1.46D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60299 -0.00184 0.00000 -0.00188 -0.00187 2.60111 R2 4.56210 -0.00991 0.00000 -0.16350 -0.16341 4.39869 R3 2.02783 -0.00065 0.00000 -0.00067 -0.00067 2.02716 R4 2.03031 -0.00124 0.00000 -0.00176 -0.00176 2.02855 R5 2.59246 -0.00199 0.00000 0.00120 0.00119 2.59365 R6 2.03358 -0.00115 0.00000 0.00002 0.00002 2.03361 R7 4.66458 -0.00865 0.00000 -0.21666 -0.21675 4.44783 R8 2.02853 -0.00047 0.00000 -0.00116 -0.00116 2.02737 R9 2.03160 -0.00111 0.00000 -0.00246 -0.00246 2.02913 R10 2.59246 -0.00199 0.00000 0.00120 0.00119 2.59365 R11 2.03160 -0.00111 0.00000 -0.00246 -0.00246 2.02913 R12 2.02853 -0.00047 0.00000 -0.00116 -0.00116 2.02737 R13 2.60299 -0.00184 0.00000 -0.00188 -0.00187 2.60111 R14 2.03358 -0.00115 0.00000 0.00002 0.00002 2.03361 R15 2.03031 -0.00124 0.00000 -0.00176 -0.00176 2.02855 R16 2.02783 -0.00065 0.00000 -0.00067 -0.00067 2.02716 A1 1.67831 0.00236 0.00000 0.04025 0.03901 1.71732 A2 2.10984 0.00020 0.00000 -0.00379 -0.00380 2.10604 A3 2.09141 -0.00035 0.00000 0.00118 0.00120 2.09261 A4 1.75576 -0.00053 0.00000 -0.00581 -0.00526 1.75049 A5 1.57527 -0.00164 0.00000 -0.01301 -0.01275 1.56252 A6 2.03061 0.00003 0.00000 -0.00518 -0.00537 2.02524 A7 2.12550 0.00684 0.00000 0.01766 0.01681 2.14231 A8 2.06972 -0.00370 0.00000 -0.01277 -0.01306 2.05666 A9 2.07278 -0.00369 0.00000 -0.01412 -0.01438 2.05840 A10 1.65889 0.00212 0.00000 0.05051 0.04929 1.70817 A11 2.11024 0.00045 0.00000 -0.00414 -0.00354 2.10670 A12 2.09005 -0.00014 0.00000 0.00321 0.00373 2.09377 A13 1.80953 -0.00249 0.00000 -0.03423 -0.03358 1.77595 A14 1.60304 -0.00355 0.00000 -0.03607 -0.03603 1.56701 A15 2.00882 0.00119 0.00000 0.00792 0.00685 2.01566 A16 1.65889 0.00212 0.00000 0.05051 0.04929 1.70817 A17 1.60304 -0.00355 0.00000 -0.03607 -0.03603 1.56701 A18 1.80953 -0.00249 0.00000 -0.03423 -0.03358 1.77595 A19 2.09005 -0.00014 0.00000 0.00321 0.00373 2.09377 A20 2.11024 0.00045 0.00000 -0.00414 -0.00354 2.10670 A21 2.00882 0.00119 0.00000 0.00792 0.00685 2.01566 A22 2.12550 0.00684 0.00000 0.01766 0.01681 2.14231 A23 2.07278 -0.00369 0.00000 -0.01412 -0.01438 2.05840 A24 2.06972 -0.00370 0.00000 -0.01277 -0.01306 2.05666 A25 1.67831 0.00236 0.00000 0.04025 0.03901 1.71732 A26 1.57527 -0.00164 0.00000 -0.01301 -0.01275 1.56252 A27 1.75576 -0.00053 0.00000 -0.00581 -0.00526 1.75049 A28 2.09141 -0.00035 0.00000 0.00118 0.00120 2.09261 A29 2.10984 0.00020 0.00000 -0.00379 -0.00380 2.10604 A30 2.03061 0.00003 0.00000 -0.00518 -0.00537 2.02524 D1 1.39899 -0.00555 0.00000 -0.09033 -0.09068 1.30830 D2 -1.55383 -0.00173 0.00000 -0.03195 -0.03200 -1.58583 D3 -3.02951 -0.00458 0.00000 -0.07204 -0.07245 -3.10195 D4 0.30086 -0.00076 0.00000 -0.01367 -0.01377 0.28709 D5 -0.23893 -0.00496 0.00000 -0.09881 -0.09883 -0.33776 D6 3.09144 -0.00115 0.00000 -0.04044 -0.04016 3.05128 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09530 0.00041 0.00000 -0.00225 -0.00215 -2.09746 D9 2.14772 0.00077 0.00000 0.00638 0.00642 2.15414 D10 -2.14772 -0.00077 0.00000 -0.00638 -0.00642 -2.15414 D11 2.04016 -0.00037 0.00000 -0.00864 -0.00858 2.03158 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09530 -0.00041 0.00000 0.00225 0.00215 2.09746 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.04016 0.00037 0.00000 0.00864 0.00858 -2.03158 D16 -1.38834 0.00559 0.00000 0.08432 0.08485 -1.30349 D17 2.98822 0.00704 0.00000 0.09320 0.09359 3.08182 D18 0.27032 0.00268 0.00000 0.07229 0.07234 0.34267 D19 1.56416 0.00177 0.00000 0.02599 0.02626 1.59042 D20 -0.34247 0.00322 0.00000 0.03488 0.03500 -0.30746 D21 -3.06037 -0.00114 0.00000 0.01397 0.01375 -3.04661 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09586 -0.00038 0.00000 0.00334 0.00280 2.09866 D24 -2.15580 -0.00056 0.00000 -0.00415 -0.00370 -2.15950 D25 2.15580 0.00056 0.00000 0.00415 0.00370 2.15950 D26 -2.03153 0.00018 0.00000 0.00750 0.00650 -2.02502 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09586 0.00038 0.00000 -0.00334 -0.00280 -2.09866 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.03153 -0.00018 0.00000 -0.00750 -0.00650 2.02502 D31 1.38834 -0.00559 0.00000 -0.08432 -0.08485 1.30349 D32 -1.56416 -0.00177 0.00000 -0.02599 -0.02626 -1.59042 D33 -0.27032 -0.00268 0.00000 -0.07229 -0.07234 -0.34267 D34 3.06037 0.00114 0.00000 -0.01397 -0.01375 3.04661 D35 -2.98822 -0.00704 0.00000 -0.09320 -0.09359 -3.08182 D36 0.34247 -0.00322 0.00000 -0.03488 -0.03500 0.30746 D37 -1.39899 0.00555 0.00000 0.09033 0.09068 -1.30830 D38 0.23893 0.00496 0.00000 0.09881 0.09883 0.33776 D39 3.02951 0.00458 0.00000 0.07204 0.07245 3.10195 D40 1.55383 0.00173 0.00000 0.03195 0.03200 1.58583 D41 -3.09144 0.00115 0.00000 0.04044 0.04016 -3.05128 D42 -0.30086 0.00076 0.00000 0.01367 0.01377 -0.28709 Item Value Threshold Converged? Maximum Force 0.009906 0.000450 NO RMS Force 0.002984 0.000300 NO Maximum Displacement 0.152339 0.001800 NO RMS Displacement 0.053760 0.001200 NO Predicted change in Energy=-9.122542D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.313747 -0.556855 -2.523057 2 6 0 0.916571 -0.587224 -1.286006 3 6 0 0.375225 -1.249102 -0.212403 4 6 0 -1.341387 0.284268 0.279405 5 6 0 -1.074201 1.191040 -0.715650 6 6 0 -1.383899 0.959572 -2.036683 7 1 0 0.784245 -0.059547 -3.348926 8 1 0 1.713843 0.110755 -1.098237 9 1 0 -0.404594 2.003056 -0.491306 10 1 0 -2.111737 0.213264 -2.292806 11 1 0 -1.193070 1.706696 -2.782426 12 1 0 -0.427053 -1.291586 -2.775467 13 1 0 0.899440 -1.297539 0.722388 14 1 0 -0.360126 -2.015514 -0.370065 15 1 0 -2.070802 -0.487447 0.120042 16 1 0 -1.135967 0.520595 1.305531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376451 0.000000 3 C 2.412904 1.372501 0.000000 4 C 3.361659 2.882427 2.353689 0.000000 5 C 2.871978 2.729597 2.882427 1.372501 0.000000 6 C 2.327684 2.871978 3.361659 2.412904 1.376451 7 H 1.072727 2.133446 3.379366 4.219160 3.457156 8 H 2.106202 1.076139 2.103761 3.355955 3.014395 9 H 3.346218 3.014395 3.355955 2.103761 1.076139 10 H 2.555205 3.290148 3.556904 2.686029 2.126017 11 H 2.731563 3.457156 4.219160 3.379366 2.133446 12 H 1.073464 2.126017 2.686029 3.556904 3.290148 13 H 3.380025 2.130373 1.072839 2.778426 3.486580 14 H 2.686478 2.123420 1.073772 2.583347 3.303229 15 H 3.560458 3.303229 2.583347 1.073772 2.123420 16 H 4.233280 3.486580 2.778426 1.072839 2.130373 6 7 8 9 10 6 C 0.000000 7 H 2.731563 0.000000 8 H 3.346218 2.441056 0.000000 9 H 2.106202 3.719363 2.904642 0.000000 10 H 1.073464 3.094597 4.009061 3.059918 0.000000 11 H 1.072727 2.711146 3.719363 2.441056 1.820445 12 H 2.555205 1.820445 3.059918 4.009061 2.309912 13 H 4.233280 4.256935 2.441561 3.750665 4.521184 14 H 3.560458 3.742860 3.058203 4.020645 3.425277 15 H 2.686478 4.513106 4.020645 3.058203 2.512868 16 H 3.380025 5.068308 3.750665 2.441561 3.740937 11 12 13 14 15 11 H 0.000000 12 H 3.094597 0.000000 13 H 5.068308 3.740937 0.000000 14 H 4.513106 2.512868 1.815337 0.000000 15 H 3.742860 3.425277 3.137101 2.345550 0.000000 16 H 4.256935 4.521184 2.790797 3.137101 1.815337 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.389872 1.157568 1.163842 2 6 0 -0.389872 -0.204134 1.364799 3 6 0 0.724976 -0.982304 1.176845 4 6 0 0.724976 -0.982304 -1.176845 5 6 0 -0.389872 -0.204134 -1.364799 6 6 0 -0.389872 1.157568 -1.163842 7 1 0 -1.270779 1.738933 1.355573 8 1 0 -1.341365 -0.699184 1.452321 9 1 0 -1.341365 -0.699184 -1.452321 10 1 0 0.538095 1.697126 -1.154956 11 1 0 -1.270779 1.738933 -1.355573 12 1 0 0.538095 1.697126 1.154956 13 1 0 0.703252 -2.032421 1.395399 14 1 0 1.699399 -0.531228 1.172775 15 1 0 1.699399 -0.531228 -1.172775 16 1 0 0.703252 -2.032421 -1.395399 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5008535 3.4712524 2.2735969 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.6041091524 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.32D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\part1.2\Boat_transopt_changegeo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.971347 0.000000 0.000000 -0.237666 Ang= -27.50 deg. Initial guess 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') 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") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.595519425 A.U. after 12 cycles NFock= 12 Conv=0.37D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.009240225 0.012082883 0.004337198 2 6 0.003735135 -0.011117881 -0.003536191 3 6 -0.005914012 0.007797222 0.002437472 4 6 0.008529988 -0.005104931 -0.001700725 5 6 -0.011881317 0.002831569 0.000937914 6 6 0.013393915 -0.008135140 -0.002147471 7 1 -0.001114226 0.001127742 0.000371937 8 1 0.001711015 -0.002454446 -0.000764570 9 1 -0.002674668 0.001463081 0.000491925 10 1 -0.001820121 0.002087298 0.000521678 11 1 0.001256162 -0.000989615 -0.000307178 12 1 0.002258710 -0.001556132 -0.000646905 13 1 -0.001887054 0.002983493 0.001068198 14 1 0.001066784 -0.000480705 -0.000578665 15 1 -0.000701277 0.001098621 -0.000072116 16 1 0.003281190 -0.001633059 -0.000412501 ------------------------------------------------------------------- Cartesian Forces: Max 0.013393915 RMS 0.004731996 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006877220 RMS 0.001740123 Search for a saddle point. Step number 8 out of a maximum of 98 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 --- -0.08961 0.00580 0.01419 0.01578 0.01913 Eigenvalues --- 0.01971 0.03332 0.03662 0.05107 0.05200 Eigenvalues --- 0.05763 0.05790 0.06187 0.06255 0.06975 Eigenvalues --- 0.07392 0.07775 0.07956 0.08150 0.08257 Eigenvalues --- 0.08961 0.09050 0.11344 0.14532 0.15505 Eigenvalues --- 0.15520 0.18551 0.32463 0.34402 0.34437 Eigenvalues --- 0.34437 0.34438 0.34441 0.34441 0.34446 Eigenvalues --- 0.34564 0.34597 0.36255 0.38763 0.39912 Eigenvalues --- 0.40601 0.583111000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R5 R10 A25 1 0.61817 -0.61401 0.14126 0.14126 -0.12068 A1 D17 D35 A10 A16 1 -0.12068 -0.11560 0.11560 0.10562 0.10562 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03737 -0.10180 -0.00185 -0.08961 2 R2 -0.61863 0.61817 0.00000 0.00580 3 R3 0.00316 0.00445 -0.01488 0.01419 4 R4 0.00234 -0.00081 0.00000 0.01578 5 R5 -0.03721 0.14126 0.00000 0.01913 6 R6 0.00007 -0.00059 0.00274 0.01971 7 R7 0.62256 -0.61401 0.00145 0.03332 8 R8 -0.00298 0.00435 0.00000 0.03662 9 R9 -0.00218 -0.00156 0.00000 0.05107 10 R10 -0.03721 0.14126 0.00020 0.05200 11 R11 -0.00218 -0.00156 0.00000 0.05763 12 R12 -0.00298 0.00435 0.00339 0.05790 13 R13 0.03737 -0.10180 -0.00149 0.06187 14 R14 0.00007 -0.00059 0.00000 0.06255 15 R15 0.00234 -0.00081 0.00000 0.06975 16 R16 0.00316 0.00445 -0.00273 0.07392 17 A1 0.11842 -0.12068 0.00000 0.07775 18 A2 -0.01201 0.01554 -0.00061 0.07956 19 A3 -0.02111 0.02264 0.00000 0.08150 20 A4 -0.00973 0.02930 0.00196 0.08257 21 A5 0.01469 -0.01556 0.00000 0.08961 22 A6 -0.01364 0.00238 -0.00023 0.09050 23 A7 -0.00130 0.01215 -0.00003 0.11344 24 A8 0.00212 0.00489 0.00000 0.14532 25 A9 -0.00071 -0.01442 0.00000 0.15505 26 A10 -0.11884 0.10562 0.00002 0.15520 27 A11 0.01353 -0.02573 0.00000 0.18551 28 A12 0.02158 -0.01220 0.00098 0.32463 29 A13 0.01069 -0.01394 -0.00055 0.34402 30 A14 -0.01395 0.03030 0.00000 0.34437 31 A15 0.01422 -0.01031 0.00000 0.34437 32 A16 -0.11884 0.10562 -0.00010 0.34438 33 A17 -0.01395 0.03030 0.00000 0.34441 34 A18 0.01069 -0.01394 0.00000 0.34441 35 A19 0.02158 -0.01220 -0.00017 0.34446 36 A20 0.01353 -0.02573 -0.00027 0.34564 37 A21 0.01422 -0.01031 0.00000 0.34597 38 A22 -0.00130 0.01215 -0.00203 0.36255 39 A23 -0.00071 -0.01442 0.00000 0.38763 40 A24 0.00212 0.00489 -0.00067 0.39912 41 A25 0.11842 -0.12068 0.00000 0.40601 42 A26 0.01469 -0.01556 -0.00080 0.58311 43 A27 -0.00973 0.02930 0.000001000.00000 44 A28 -0.02111 0.02264 0.000001000.00000 45 A29 -0.01201 0.01554 0.000001000.00000 46 A30 -0.01364 0.00238 0.000001000.00000 47 D1 0.06337 -0.04901 0.000001000.00000 48 D2 0.06295 -0.05930 0.000001000.00000 49 D3 0.12651 -0.08875 0.000001000.00000 50 D4 0.12608 -0.09905 0.000001000.00000 51 D5 -0.01937 0.03578 0.000001000.00000 52 D6 -0.01979 0.02549 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.00993 -0.01117 0.000001000.00000 55 D9 0.02171 -0.01287 0.000001000.00000 56 D10 -0.02171 0.01287 0.000001000.00000 57 D11 -0.01178 0.00171 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.00993 0.01117 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01178 -0.00171 0.000001000.00000 62 D16 0.06163 -0.07026 0.000001000.00000 63 D17 0.12405 -0.11560 0.000001000.00000 64 D18 -0.02070 0.02509 0.000001000.00000 65 D19 0.06243 -0.05737 0.000001000.00000 66 D20 0.12486 -0.10270 0.000001000.00000 67 D21 -0.01989 0.03798 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.01059 0.00048 0.000001000.00000 70 D24 0.02302 -0.00450 0.000001000.00000 71 D25 -0.02302 0.00450 0.000001000.00000 72 D26 -0.01243 0.00498 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.01059 -0.00048 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01243 -0.00498 0.000001000.00000 77 D31 -0.06163 0.07026 0.000001000.00000 78 D32 -0.06243 0.05737 0.000001000.00000 79 D33 0.02070 -0.02509 0.000001000.00000 80 D34 0.01989 -0.03798 0.000001000.00000 81 D35 -0.12405 0.11560 0.000001000.00000 82 D36 -0.12486 0.10270 0.000001000.00000 83 D37 -0.06337 0.04901 0.000001000.00000 84 D38 0.01937 -0.03578 0.000001000.00000 85 D39 -0.12651 0.08875 0.000001000.00000 86 D40 -0.06295 0.05930 0.000001000.00000 87 D41 0.01979 -0.02549 0.000001000.00000 88 D42 -0.12608 0.09905 0.000001000.00000 RFO step: Lambda0=3.834516664D-05 Lambda=-9.86047417D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.728 Iteration 1 RMS(Cart)= 0.04539009 RMS(Int)= 0.00231240 Iteration 2 RMS(Cart)= 0.00354058 RMS(Int)= 0.00028000 Iteration 3 RMS(Cart)= 0.00000497 RMS(Int)= 0.00027999 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00027999 ClnCor: largest displacement from symmetrization is 1.53D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60111 -0.00085 0.00000 0.00207 0.00208 2.60319 R2 4.39869 -0.00688 0.00000 -0.17227 -0.17222 4.22647 R3 2.02716 -0.00025 0.00000 0.00037 0.00037 2.02753 R4 2.02855 -0.00034 0.00000 -0.00079 -0.00079 2.02777 R5 2.59365 -0.00084 0.00000 0.00598 0.00597 2.59962 R6 2.03361 -0.00046 0.00000 0.00020 0.00020 2.03381 R7 4.44783 -0.00599 0.00000 -0.21980 -0.21986 4.22797 R8 2.02737 -0.00013 0.00000 0.00011 0.00011 2.02748 R9 2.02913 -0.00030 0.00000 -0.00154 -0.00154 2.02759 R10 2.59365 -0.00084 0.00000 0.00598 0.00597 2.59962 R11 2.02913 -0.00030 0.00000 -0.00154 -0.00154 2.02759 R12 2.02737 -0.00013 0.00000 0.00011 0.00011 2.02748 R13 2.60111 -0.00085 0.00000 0.00207 0.00208 2.60319 R14 2.03361 -0.00046 0.00000 0.00020 0.00020 2.03381 R15 2.02855 -0.00034 0.00000 -0.00079 -0.00079 2.02777 R16 2.02716 -0.00025 0.00000 0.00037 0.00037 2.02753 A1 1.71732 0.00181 0.00000 0.04301 0.04226 1.75958 A2 2.10604 0.00002 0.00000 -0.00558 -0.00602 2.10002 A3 2.09261 -0.00045 0.00000 -0.00271 -0.00309 2.08952 A4 1.75049 -0.00024 0.00000 0.00212 0.00243 1.75292 A5 1.56252 -0.00050 0.00000 -0.00167 -0.00146 1.56106 A6 2.02524 -0.00001 0.00000 -0.00821 -0.00845 2.01679 A7 2.14231 0.00066 0.00000 0.00083 0.00001 2.14232 A8 2.05666 -0.00059 0.00000 -0.00606 -0.00645 2.05021 A9 2.05840 -0.00057 0.00000 -0.00724 -0.00759 2.05080 A10 1.70817 0.00164 0.00000 0.05213 0.05137 1.75955 A11 2.10670 0.00022 0.00000 -0.00544 -0.00528 2.10142 A12 2.09377 -0.00039 0.00000 -0.00260 -0.00264 2.09113 A13 1.77595 -0.00123 0.00000 -0.01927 -0.01888 1.75707 A14 1.56701 -0.00134 0.00000 -0.01325 -0.01312 1.55389 A15 2.01566 0.00047 0.00000 -0.00049 -0.00080 2.01486 A16 1.70817 0.00164 0.00000 0.05213 0.05137 1.75955 A17 1.56701 -0.00134 0.00000 -0.01325 -0.01312 1.55389 A18 1.77595 -0.00123 0.00000 -0.01927 -0.01888 1.75707 A19 2.09377 -0.00039 0.00000 -0.00260 -0.00264 2.09113 A20 2.10670 0.00022 0.00000 -0.00544 -0.00528 2.10142 A21 2.01566 0.00047 0.00000 -0.00049 -0.00080 2.01486 A22 2.14231 0.00066 0.00000 0.00083 0.00001 2.14232 A23 2.05840 -0.00057 0.00000 -0.00724 -0.00759 2.05080 A24 2.05666 -0.00059 0.00000 -0.00606 -0.00645 2.05021 A25 1.71732 0.00181 0.00000 0.04301 0.04226 1.75958 A26 1.56252 -0.00050 0.00000 -0.00167 -0.00146 1.56106 A27 1.75049 -0.00024 0.00000 0.00212 0.00243 1.75292 A28 2.09261 -0.00045 0.00000 -0.00271 -0.00309 2.08952 A29 2.10604 0.00002 0.00000 -0.00558 -0.00602 2.10002 A30 2.02524 -0.00001 0.00000 -0.00821 -0.00845 2.01679 D1 1.30830 -0.00351 0.00000 -0.09488 -0.09507 1.21324 D2 -1.58583 -0.00105 0.00000 -0.03511 -0.03514 -1.62098 D3 -3.10195 -0.00258 0.00000 -0.06551 -0.06580 3.11543 D4 0.28709 -0.00012 0.00000 -0.00574 -0.00588 0.28121 D5 -0.33776 -0.00390 0.00000 -0.11768 -0.11761 -0.45537 D6 3.05128 -0.00145 0.00000 -0.05791 -0.05768 2.99360 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09746 0.00040 0.00000 -0.00026 -0.00029 -2.09775 D9 2.15414 0.00052 0.00000 0.00827 0.00842 2.16256 D10 -2.15414 -0.00052 0.00000 -0.00827 -0.00842 -2.16256 D11 2.03158 -0.00012 0.00000 -0.00853 -0.00871 2.02287 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09746 -0.00040 0.00000 0.00026 0.00029 2.09775 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.03158 0.00012 0.00000 0.00853 0.00871 -2.02287 D16 -1.30349 0.00359 0.00000 0.08995 0.09027 -1.21322 D17 3.08182 0.00390 0.00000 0.08009 0.08032 -3.12105 D18 0.34267 0.00292 0.00000 0.10468 0.10465 0.44731 D19 1.59042 0.00113 0.00000 0.03028 0.03048 1.62089 D20 -0.30746 0.00144 0.00000 0.02042 0.02053 -0.28694 D21 -3.04661 0.00046 0.00000 0.04501 0.04486 -3.00176 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09866 -0.00048 0.00000 -0.00075 -0.00080 2.09787 D24 -2.15950 -0.00042 0.00000 -0.00618 -0.00604 -2.16554 D25 2.15950 0.00042 0.00000 0.00618 0.00604 2.16554 D26 -2.02502 -0.00006 0.00000 0.00543 0.00524 -2.01978 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09866 0.00048 0.00000 0.00075 0.00080 -2.09787 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.02502 0.00006 0.00000 -0.00543 -0.00524 2.01978 D31 1.30349 -0.00359 0.00000 -0.08995 -0.09027 1.21322 D32 -1.59042 -0.00113 0.00000 -0.03028 -0.03048 -1.62089 D33 -0.34267 -0.00292 0.00000 -0.10468 -0.10465 -0.44731 D34 3.04661 -0.00046 0.00000 -0.04501 -0.04486 3.00176 D35 -3.08182 -0.00390 0.00000 -0.08009 -0.08032 3.12105 D36 0.30746 -0.00144 0.00000 -0.02042 -0.02053 0.28694 D37 -1.30830 0.00351 0.00000 0.09488 0.09507 -1.21324 D38 0.33776 0.00390 0.00000 0.11768 0.11761 0.45537 D39 3.10195 0.00258 0.00000 0.06551 0.06580 -3.11543 D40 1.58583 0.00105 0.00000 0.03511 0.03514 1.62098 D41 -3.05128 0.00145 0.00000 0.05791 0.05768 -2.99360 D42 -0.28709 0.00012 0.00000 0.00574 0.00588 -0.28121 Item Value Threshold Converged? Maximum Force 0.006877 0.000450 NO RMS Force 0.001740 0.000300 NO Maximum Displacement 0.125113 0.001800 NO RMS Displacement 0.046920 0.001200 NO Predicted change in Energy=-5.578650D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.283341 -0.523601 -2.514794 2 6 0 0.912649 -0.608001 -1.292298 3 6 0 0.335152 -1.209278 -0.198041 4 6 0 -1.296608 0.248297 0.269458 5 6 0 -1.095612 1.185885 -0.716932 6 6 0 -1.347838 0.933456 -2.047462 7 1 0 0.760213 -0.024569 -3.336207 8 1 0 1.744606 0.051503 -1.115646 9 1 0 -0.468170 2.028072 -0.481687 10 1 0 -2.073979 0.191885 -2.319904 11 1 0 -1.154420 1.685684 -2.787666 12 1 0 -0.458038 -1.251559 -2.782871 13 1 0 0.851832 -1.237303 0.741834 14 1 0 -0.408917 -1.969571 -0.337867 15 1 0 -2.014214 -0.535634 0.122050 16 1 0 -1.069760 0.479165 1.292369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377551 0.000000 3 C 2.416647 1.375658 0.000000 4 C 3.293041 2.837806 2.237347 0.000000 5 C 2.838338 2.753577 2.837806 1.375658 0.000000 6 C 2.236550 2.838338 3.293041 2.416647 1.377551 7 H 1.072921 2.131008 3.381169 4.160023 3.430727 8 H 2.103248 1.076245 2.101934 3.347569 3.084256 9 H 3.348033 3.084256 3.347569 2.101934 1.076245 10 H 2.471206 3.258180 3.502781 2.704124 2.124796 11 H 2.650010 3.430727 4.160023 3.381169 2.131008 12 H 1.073048 2.124796 2.704124 3.502781 3.258180 13 H 3.382037 2.130120 1.072896 2.654419 3.434003 14 H 2.703528 2.123993 1.072957 2.464909 3.251483 15 H 3.497406 3.251483 2.464909 1.072957 2.123993 16 H 4.163041 3.434003 2.654419 1.072896 2.130120 6 7 8 9 10 6 C 0.000000 7 H 2.650010 0.000000 8 H 3.348033 2.430166 0.000000 9 H 2.103248 3.724318 3.033991 0.000000 10 H 1.073048 3.018670 4.006436 3.054382 0.000000 11 H 1.072921 2.625201 3.724318 2.430166 1.815440 12 H 2.471206 1.815440 3.054382 4.006436 2.215657 13 H 4.163041 4.255530 2.430699 3.728550 4.469585 14 H 3.497406 3.760311 3.054070 4.000668 3.372358 15 H 2.703528 4.462978 4.000668 3.054070 2.548724 16 H 3.382037 5.002626 3.728550 2.430699 3.760253 11 12 13 14 15 11 H 0.000000 12 H 3.018670 0.000000 13 H 5.002626 3.760253 0.000000 14 H 4.462978 2.548724 1.814238 0.000000 15 H 3.760311 3.372358 3.015077 2.201063 0.000000 16 H 4.255530 4.469585 2.634742 3.015077 1.814238 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.378597 1.162321 1.118275 2 6 0 -0.378597 -0.190756 1.376789 3 6 0 0.705262 -0.997640 1.118673 4 6 0 0.705262 -0.997640 -1.118673 5 6 0 -0.378597 -0.190756 -1.376789 6 6 0 -0.378597 1.162321 -1.118275 7 1 0 -1.254348 1.750927 1.312601 8 1 0 -1.332312 -0.669373 1.516996 9 1 0 -1.332312 -0.669373 -1.516996 10 1 0 0.548841 1.701934 -1.107828 11 1 0 -1.254348 1.750927 -1.312601 12 1 0 0.548841 1.701934 1.107828 13 1 0 0.657620 -2.050900 1.317371 14 1 0 1.691792 -0.576136 1.100531 15 1 0 1.691792 -0.576136 -1.100531 16 1 0 0.657620 -2.050900 -1.317371 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5098432 3.6293955 2.3295246 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.3777563796 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.24D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\part1.2\Boat_transopt_changegeo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999970 0.000000 0.000000 0.007707 Ang= 0.88 deg. Initial guess 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') 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") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.600819541 A.U. after 12 cycles NFock= 12 Conv=0.36D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.005594661 0.006707592 0.003252578 2 6 0.003378107 -0.005649418 -0.002441107 3 6 -0.005180991 0.006022906 0.001629250 4 6 0.006550762 -0.004456522 -0.001731891 5 6 -0.006328195 0.003020770 0.000339743 6 6 0.007722585 -0.005188084 -0.000562806 7 1 -0.000193852 0.000244300 0.000067846 8 1 0.000944778 -0.001294289 -0.000389289 9 1 -0.001408899 0.000808141 0.000285038 10 1 -0.001924593 0.001506297 0.000456082 11 1 0.000265207 -0.000165756 -0.000063675 12 1 0.001693274 -0.001725375 -0.000580435 13 1 -0.000267602 0.000631272 0.000197330 14 1 0.001870690 -0.001944361 -0.000776326 15 1 -0.002203722 0.001695122 0.000390991 16 1 0.000677112 -0.000212597 -0.000073330 ------------------------------------------------------------------- Cartesian Forces: Max 0.007722585 RMS 0.003022997 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002723321 RMS 0.000913941 Search for a saddle point. Step number 9 out of a maximum of 98 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 --- -0.09010 0.00582 0.01453 0.01489 0.01942 Eigenvalues --- 0.02015 0.03333 0.03816 0.04980 0.05128 Eigenvalues --- 0.05859 0.06069 0.06257 0.06277 0.06717 Eigenvalues --- 0.07419 0.07845 0.08072 0.08235 0.08267 Eigenvalues --- 0.08782 0.09384 0.11600 0.15204 0.15284 Eigenvalues --- 0.15286 0.18966 0.32418 0.34402 0.34437 Eigenvalues --- 0.34437 0.34438 0.34441 0.34441 0.34446 Eigenvalues --- 0.34564 0.34597 0.36241 0.38651 0.39894 Eigenvalues --- 0.40631 0.577841000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R5 R10 A25 1 0.62331 -0.61305 0.14135 0.14135 -0.12030 A1 D17 D35 A10 A16 1 -0.12030 -0.11504 0.11504 0.10375 0.10375 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03617 -0.10190 -0.00080 -0.09010 2 R2 -0.62121 0.62331 0.00000 0.00582 3 R3 0.00307 0.00445 -0.00760 0.01453 4 R4 0.00226 -0.00078 0.00000 0.01489 5 R5 -0.03619 0.14135 0.00000 0.01942 6 R6 0.00000 -0.00062 0.00165 0.02015 7 R7 0.62098 -0.61305 0.00075 0.03333 8 R8 -0.00308 0.00436 0.00000 0.03816 9 R9 -0.00226 -0.00151 0.00013 0.04980 10 R10 -0.03619 0.14135 0.00000 0.05128 11 R11 -0.00226 -0.00151 0.00037 0.05859 12 R12 -0.00308 0.00436 0.00000 0.06069 13 R13 0.03617 -0.10190 0.00038 0.06257 14 R14 0.00000 -0.00062 0.00000 0.06277 15 R15 0.00226 -0.00078 0.00000 0.06717 16 R16 0.00307 0.00445 0.00026 0.07419 17 A1 0.11891 -0.12030 0.00000 0.07845 18 A2 -0.01407 0.01784 -0.00047 0.08072 19 A3 -0.02453 0.02414 0.00000 0.08235 20 A4 -0.00957 0.02826 0.00100 0.08267 21 A5 0.01409 -0.01436 0.00000 0.08782 22 A6 -0.01471 0.00393 -0.00012 0.09384 23 A7 0.00003 0.01218 0.00135 0.11600 24 A8 0.00363 0.00635 0.00000 0.15204 25 A9 -0.00367 -0.01523 0.00000 0.15284 26 A10 -0.11885 0.10375 0.00008 0.15286 27 A11 0.01432 -0.02716 0.00000 0.18966 28 A12 0.02391 -0.01342 -0.00124 0.32418 29 A13 0.00977 -0.01137 0.00010 0.34402 30 A14 -0.01401 0.03045 0.00000 0.34437 31 A15 0.01467 -0.01093 0.00000 0.34437 32 A16 -0.11885 0.10375 -0.00002 0.34438 33 A17 -0.01401 0.03045 0.00000 0.34441 34 A18 0.00977 -0.01137 0.00000 0.34441 35 A19 0.02391 -0.01342 -0.00005 0.34446 36 A20 0.01432 -0.02716 -0.00039 0.34564 37 A21 0.01467 -0.01093 0.00000 0.34597 38 A22 0.00003 0.01218 0.00079 0.36241 39 A23 -0.00367 -0.01523 0.00000 0.38651 40 A24 0.00363 0.00635 -0.00079 0.39894 41 A25 0.11891 -0.12030 0.00000 0.40631 42 A26 0.01409 -0.01436 -0.00235 0.57784 43 A27 -0.00957 0.02826 0.000001000.00000 44 A28 -0.02453 0.02414 0.000001000.00000 45 A29 -0.01407 0.01784 0.000001000.00000 46 A30 -0.01471 0.00393 0.000001000.00000 47 D1 0.06071 -0.04591 0.000001000.00000 48 D2 0.06135 -0.05557 0.000001000.00000 49 D3 0.12466 -0.08638 0.000001000.00000 50 D4 0.12530 -0.09604 0.000001000.00000 51 D5 -0.02024 0.03628 0.000001000.00000 52 D6 -0.01960 0.02662 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.01018 -0.00958 0.000001000.00000 55 D9 0.02312 -0.01293 0.000001000.00000 56 D10 -0.02312 0.01293 0.000001000.00000 57 D11 -0.01294 0.00336 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.01018 0.00958 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01294 -0.00336 0.000001000.00000 62 D16 0.06086 -0.06865 0.000001000.00000 63 D17 0.12485 -0.11504 0.000001000.00000 64 D18 -0.02025 0.02543 0.000001000.00000 65 D19 0.06142 -0.05542 0.000001000.00000 66 D20 0.12542 -0.10180 0.000001000.00000 67 D21 -0.01968 0.03866 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.01060 0.00221 0.000001000.00000 70 D24 0.02345 -0.00363 0.000001000.00000 71 D25 -0.02345 0.00363 0.000001000.00000 72 D26 -0.01285 0.00585 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.01060 -0.00221 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01285 -0.00585 0.000001000.00000 77 D31 -0.06086 0.06865 0.000001000.00000 78 D32 -0.06142 0.05542 0.000001000.00000 79 D33 0.02025 -0.02543 0.000001000.00000 80 D34 0.01968 -0.03866 0.000001000.00000 81 D35 -0.12485 0.11504 0.000001000.00000 82 D36 -0.12542 0.10180 0.000001000.00000 83 D37 -0.06071 0.04591 0.000001000.00000 84 D38 0.02024 -0.03628 0.000001000.00000 85 D39 -0.12466 0.08638 0.000001000.00000 86 D40 -0.06135 0.05557 0.000001000.00000 87 D41 0.01960 -0.02662 0.000001000.00000 88 D42 -0.12530 0.09604 0.000001000.00000 RFO step: Lambda0=7.083144484D-06 Lambda=-3.40201525D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03042929 RMS(Int)= 0.00110727 Iteration 2 RMS(Cart)= 0.00166825 RMS(Int)= 0.00043673 Iteration 3 RMS(Cart)= 0.00000270 RMS(Int)= 0.00043672 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00043672 ClnCor: largest displacement from symmetrization is 1.20D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60319 -0.00075 0.00000 0.00240 0.00241 2.60560 R2 4.22647 -0.00272 0.00000 -0.12383 -0.12380 4.10267 R3 2.02753 -0.00002 0.00000 0.00098 0.00098 2.02851 R4 2.02777 0.00015 0.00000 0.00057 0.00057 2.02834 R5 2.59962 -0.00007 0.00000 0.00792 0.00791 2.60753 R6 2.03381 -0.00013 0.00000 0.00020 0.00020 2.03401 R7 4.22797 -0.00187 0.00000 -0.14891 -0.14895 4.07902 R8 2.02748 0.00003 0.00000 0.00078 0.00078 2.02826 R9 2.02759 0.00018 0.00000 0.00010 0.00010 2.02770 R10 2.59962 -0.00007 0.00000 0.00792 0.00791 2.60753 R11 2.02759 0.00018 0.00000 0.00010 0.00010 2.02770 R12 2.02748 0.00003 0.00000 0.00078 0.00078 2.02826 R13 2.60319 -0.00075 0.00000 0.00240 0.00241 2.60560 R14 2.03381 -0.00013 0.00000 0.00020 0.00020 2.03401 R15 2.02777 0.00015 0.00000 0.00057 0.00057 2.02834 R16 2.02753 -0.00002 0.00000 0.00098 0.00098 2.02851 A1 1.75958 0.00111 0.00000 0.04149 0.04125 1.80083 A2 2.10002 -0.00009 0.00000 -0.00891 -0.00974 2.09029 A3 2.08952 -0.00053 0.00000 -0.00837 -0.00948 2.08004 A4 1.75292 -0.00019 0.00000 0.00672 0.00693 1.75985 A5 1.56106 0.00059 0.00000 0.01807 0.01825 1.57931 A6 2.01679 -0.00002 0.00000 -0.01073 -0.01132 2.00547 A7 2.14232 -0.00158 0.00000 -0.01168 -0.01234 2.12998 A8 2.05021 0.00059 0.00000 -0.00147 -0.00191 2.04829 A9 2.05080 0.00065 0.00000 -0.00193 -0.00237 2.04843 A10 1.75955 0.00089 0.00000 0.04605 0.04577 1.80532 A11 2.10142 -0.00003 0.00000 -0.00990 -0.01066 2.09077 A12 2.09113 -0.00065 0.00000 -0.01120 -0.01272 2.07841 A13 1.75707 -0.00024 0.00000 -0.00068 -0.00037 1.75670 A14 1.55389 0.00079 0.00000 0.02564 0.02590 1.57978 A15 2.01486 0.00008 0.00000 -0.00861 -0.00926 2.00560 A16 1.75955 0.00089 0.00000 0.04605 0.04577 1.80532 A17 1.55389 0.00079 0.00000 0.02564 0.02590 1.57978 A18 1.75707 -0.00024 0.00000 -0.00068 -0.00037 1.75670 A19 2.09113 -0.00065 0.00000 -0.01120 -0.01272 2.07841 A20 2.10142 -0.00003 0.00000 -0.00990 -0.01066 2.09077 A21 2.01486 0.00008 0.00000 -0.00861 -0.00926 2.00560 A22 2.14232 -0.00158 0.00000 -0.01168 -0.01234 2.12998 A23 2.05080 0.00065 0.00000 -0.00193 -0.00237 2.04843 A24 2.05021 0.00059 0.00000 -0.00147 -0.00191 2.04829 A25 1.75958 0.00111 0.00000 0.04149 0.04125 1.80083 A26 1.56106 0.00059 0.00000 0.01807 0.01825 1.57931 A27 1.75292 -0.00019 0.00000 0.00672 0.00693 1.75985 A28 2.08952 -0.00053 0.00000 -0.00837 -0.00948 2.08004 A29 2.10002 -0.00009 0.00000 -0.00891 -0.00974 2.09029 A30 2.01679 -0.00002 0.00000 -0.01073 -0.01132 2.00547 D1 1.21324 -0.00128 0.00000 -0.08471 -0.08483 1.12841 D2 -1.62098 -0.00014 0.00000 -0.02787 -0.02795 -1.64892 D3 3.11543 -0.00079 0.00000 -0.05167 -0.05195 3.06348 D4 0.28121 0.00035 0.00000 0.00518 0.00493 0.28614 D5 -0.45537 -0.00249 0.00000 -0.12851 -0.12825 -0.58362 D6 2.99360 -0.00135 0.00000 -0.07166 -0.07137 2.92223 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09775 0.00031 0.00000 0.00052 0.00022 -2.09753 D9 2.16256 0.00023 0.00000 0.00732 0.00736 2.16993 D10 -2.16256 -0.00023 0.00000 -0.00732 -0.00736 -2.16993 D11 2.02287 0.00008 0.00000 -0.00679 -0.00715 2.01573 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09775 -0.00031 0.00000 -0.00052 -0.00022 2.09753 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.02287 -0.00008 0.00000 0.00679 0.00715 -2.01573 D16 -1.21322 0.00139 0.00000 0.08238 0.08256 -1.13066 D17 -3.12105 0.00108 0.00000 0.05555 0.05587 -3.06518 D18 0.44731 0.00269 0.00000 0.13714 0.13679 0.58410 D19 1.62089 0.00023 0.00000 0.02559 0.02576 1.64665 D20 -0.28694 -0.00007 0.00000 -0.00124 -0.00094 -0.28788 D21 -3.00176 0.00154 0.00000 0.08035 0.07998 -2.92178 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09787 -0.00041 0.00000 -0.00182 -0.00123 2.09664 D24 -2.16554 -0.00019 0.00000 -0.00550 -0.00536 -2.17090 D25 2.16554 0.00019 0.00000 0.00550 0.00536 2.17090 D26 -2.01978 -0.00022 0.00000 0.00368 0.00414 -2.01564 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09787 0.00041 0.00000 0.00182 0.00123 -2.09664 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01978 0.00022 0.00000 -0.00368 -0.00414 2.01564 D31 1.21322 -0.00139 0.00000 -0.08238 -0.08256 1.13066 D32 -1.62089 -0.00023 0.00000 -0.02559 -0.02576 -1.64665 D33 -0.44731 -0.00269 0.00000 -0.13714 -0.13679 -0.58410 D34 3.00176 -0.00154 0.00000 -0.08035 -0.07998 2.92178 D35 3.12105 -0.00108 0.00000 -0.05555 -0.05587 3.06518 D36 0.28694 0.00007 0.00000 0.00124 0.00094 0.28788 D37 -1.21324 0.00128 0.00000 0.08471 0.08483 -1.12841 D38 0.45537 0.00249 0.00000 0.12851 0.12825 0.58362 D39 -3.11543 0.00079 0.00000 0.05167 0.05195 -3.06348 D40 1.62098 0.00014 0.00000 0.02787 0.02795 1.64892 D41 -2.99360 0.00135 0.00000 0.07166 0.07137 -2.92223 D42 -0.28121 -0.00035 0.00000 -0.00518 -0.00493 -0.28614 Item Value Threshold Converged? Maximum Force 0.002723 0.000450 NO RMS Force 0.000914 0.000300 NO Maximum Displacement 0.121908 0.001800 NO RMS Displacement 0.030616 0.001200 NO Predicted change in Energy=-1.997435D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.262615 -0.499593 -2.505228 2 6 0 0.919491 -0.633254 -1.300317 3 6 0 0.308932 -1.180550 -0.190517 4 6 0 -1.265341 0.225675 0.260512 5 6 0 -1.122490 1.190753 -0.715291 6 6 0 -1.320785 0.914785 -2.051585 7 1 0 0.747580 -0.003579 -3.324405 8 1 0 1.779780 -0.008154 -1.133933 9 1 0 -0.532680 2.057459 -0.471415 10 1 0 -2.061106 0.189944 -2.331962 11 1 0 -1.130070 1.673638 -2.786460 12 1 0 -0.464379 -1.236337 -2.789423 13 1 0 0.829563 -1.203170 0.747794 14 1 0 -0.414223 -1.961757 -0.325110 15 1 0 -2.002562 -0.542968 0.129948 16 1 0 -1.034086 0.461541 1.281728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378827 0.000000 3 C 2.413242 1.379845 0.000000 4 C 3.241910 2.819120 2.158525 0.000000 5 C 2.824830 2.799812 2.819120 1.379845 0.000000 6 C 2.171040 2.824830 3.241910 2.413242 1.378827 7 H 1.073439 2.126729 3.376230 4.117771 3.425065 8 H 2.103272 1.076350 2.104267 3.357368 3.167935 9 H 3.362649 3.167935 3.357368 2.104267 1.076350 10 H 2.430054 3.259740 3.475791 2.712091 2.120435 11 H 2.596459 3.425065 4.117771 3.376230 2.126729 12 H 1.073349 2.120435 2.712091 3.475791 3.259740 13 H 3.376182 2.127828 1.073311 2.582183 3.417894 14 H 2.710894 2.120081 1.073011 2.419135 3.254567 15 H 3.475207 3.254567 2.419135 1.073011 2.120081 16 H 4.116583 3.417894 2.582183 1.073311 2.127828 6 7 8 9 10 6 C 0.000000 7 H 2.596459 0.000000 8 H 3.362649 2.421493 0.000000 9 H 2.103272 3.745197 3.170672 0.000000 10 H 1.073349 2.985148 4.028265 3.047184 0.000000 11 H 1.073439 2.574493 3.745197 2.421493 1.809625 12 H 2.430054 1.809625 3.047184 4.028265 2.189311 13 H 4.116583 4.246004 2.423194 3.738165 4.447655 14 H 3.475207 3.765636 3.047032 4.023622 3.371868 15 H 2.710894 4.448233 4.023622 3.047032 2.569355 16 H 3.376182 4.960558 3.738165 2.423194 3.766602 11 12 13 14 15 11 H 0.000000 12 H 2.985148 0.000000 13 H 4.960558 3.766602 0.000000 14 H 4.448233 2.569355 1.809304 0.000000 15 H 3.765636 3.371868 2.972968 2.177811 0.000000 16 H 4.246004 4.447655 2.555297 2.972968 1.809304 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.177385 1.206694 1.085520 2 6 0 -0.410678 -0.000164 1.399906 3 6 0 0.177385 -1.206540 1.079263 4 6 0 0.177385 -1.206540 -1.079263 5 6 0 -0.410678 -0.000164 -1.399906 6 6 0 0.177385 1.206694 -1.085520 7 1 0 -0.344886 2.122560 1.287247 8 1 0 -1.470935 -0.000359 1.585336 9 1 0 -1.470935 -0.000359 -1.585336 10 1 0 1.247812 1.285324 -1.094656 11 1 0 -0.344886 2.122560 -1.287247 12 1 0 1.247812 1.285324 1.094656 13 1 0 -0.344100 -2.123433 1.277648 14 1 0 1.247551 -1.284025 1.088906 15 1 0 1.247551 -1.284025 -1.088906 16 1 0 -0.344100 -2.123433 -1.277648 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5376356 3.7040701 2.3563194 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.3101898783 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.31D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\part1.2\Boat_transopt_changegeo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.973056 0.000000 0.000000 0.230567 Ang= 26.66 deg. Initial guess 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') 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") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602661402 A.U. after 12 cycles NFock= 12 Conv=0.29D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000951512 0.000698676 -0.000100587 2 6 0.000485041 0.002293611 -0.000550128 3 6 -0.002936156 0.001563263 0.001917564 4 6 0.002257429 -0.003075924 0.000429604 5 6 0.001980930 0.000957402 -0.000978699 6 6 0.000694023 -0.000771203 -0.000572032 7 1 0.000084238 -0.000090409 -0.000265407 8 1 0.000089662 0.000026148 0.000023868 9 1 0.000026399 0.000082658 0.000041993 10 1 -0.000451572 -0.000137835 -0.000033820 11 1 -0.000172184 0.000138641 -0.000191942 12 1 -0.000112462 -0.000440746 -0.000130975 13 1 0.000429237 -0.000533395 0.000080625 14 1 0.000214626 -0.001107752 -0.000202177 15 1 -0.001127996 0.000091549 0.000182483 16 1 -0.000509702 0.000305316 0.000349630 ------------------------------------------------------------------- Cartesian Forces: Max 0.003075924 RMS 0.001001092 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002193516 RMS 0.000535121 Search for a saddle point. Step number 10 out of a maximum of 98 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 --- -0.09070 0.00579 0.01371 0.01405 0.01976 Eigenvalues --- 0.02042 0.03634 0.04027 0.04735 0.05207 Eigenvalues --- 0.05788 0.06323 0.06354 0.06370 0.06545 Eigenvalues --- 0.07295 0.07849 0.08175 0.08314 0.08317 Eigenvalues --- 0.08722 0.09738 0.11880 0.15011 0.15024 Eigenvalues --- 0.15866 0.19262 0.32318 0.34405 0.34437 Eigenvalues --- 0.34437 0.34438 0.34441 0.34441 0.34446 Eigenvalues --- 0.34563 0.34597 0.36194 0.38640 0.39856 Eigenvalues --- 0.40681 0.572601000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 A25 1 0.62400 -0.61658 -0.14207 -0.14207 0.11732 A1 D17 D35 A10 A16 1 0.11732 0.10998 -0.10998 -0.10508 -0.10508 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03512 0.10146 -0.00117 -0.09070 2 R2 -0.62279 -0.61658 0.00000 0.00579 3 R3 0.00302 -0.00455 -0.00174 0.01371 4 R4 0.00221 0.00068 0.00000 0.01405 5 R5 -0.03523 -0.14207 0.00000 0.01976 6 R6 -0.00004 0.00057 0.00047 0.02042 7 R7 0.61936 0.62400 -0.00246 0.03634 8 R8 -0.00313 -0.00446 0.00000 0.04027 9 R9 -0.00232 0.00139 0.00020 0.04735 10 R10 -0.03523 -0.14207 0.00000 0.05207 11 R11 -0.00232 0.00139 -0.00020 0.05788 12 R12 -0.00313 -0.00446 0.00000 0.06323 13 R13 0.03512 0.10146 0.00066 0.06354 14 R14 -0.00004 0.00057 0.00000 0.06370 15 R15 0.00221 0.00068 0.00000 0.06545 16 R16 0.00302 -0.00455 0.00159 0.07295 17 A1 0.11943 0.11732 0.00000 0.07849 18 A2 -0.01703 -0.02017 -0.00042 0.08175 19 A3 -0.02989 -0.02640 0.00000 0.08314 20 A4 -0.00943 -0.02794 0.00033 0.08317 21 A5 0.01468 0.01261 0.00000 0.08722 22 A6 -0.01647 -0.00521 0.00012 0.09738 23 A7 0.00067 -0.01152 0.00146 0.11880 24 A8 0.00531 -0.00759 0.00000 0.15011 25 A9 -0.00612 0.01628 0.00000 0.15024 26 A10 -0.11904 -0.10508 0.00000 0.15866 27 A11 0.01727 0.03155 0.00000 0.19262 28 A12 0.03013 0.01805 -0.00026 0.32318 29 A13 0.00903 0.00899 0.00092 0.34405 30 A14 -0.01516 -0.03206 0.00000 0.34437 31 A15 0.01648 0.01420 0.00000 0.34437 32 A16 -0.11904 -0.10508 0.00010 0.34438 33 A17 -0.01516 -0.03206 0.00000 0.34441 34 A18 0.00903 0.00899 0.00000 0.34441 35 A19 0.03013 0.01805 -0.00020 0.34446 36 A20 0.01727 0.03155 -0.00045 0.34563 37 A21 0.01648 0.01420 0.00000 0.34597 38 A22 0.00067 -0.01152 0.00170 0.36194 39 A23 -0.00612 0.01628 0.00000 0.38640 40 A24 0.00531 -0.00759 -0.00107 0.39856 41 A25 0.11943 0.11732 0.00000 0.40681 42 A26 0.01468 0.01261 0.00196 0.57260 43 A27 -0.00943 -0.02794 0.000001000.00000 44 A28 -0.02989 -0.02640 0.000001000.00000 45 A29 -0.01703 -0.02017 0.000001000.00000 46 A30 -0.01647 -0.00521 0.000001000.00000 47 D1 0.05890 0.04917 0.000001000.00000 48 D2 0.06059 0.05455 0.000001000.00000 49 D3 0.12295 0.08724 0.000001000.00000 50 D4 0.12464 0.09262 0.000001000.00000 51 D5 -0.02042 -0.02755 0.000001000.00000 52 D6 -0.01873 -0.02217 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.00952 0.00678 0.000001000.00000 55 D9 0.02415 0.01220 0.000001000.00000 56 D10 -0.02415 -0.01220 0.000001000.00000 57 D11 -0.01462 -0.00542 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.00952 -0.00678 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01462 0.00542 0.000001000.00000 62 D16 0.06053 0.06219 0.000001000.00000 63 D17 0.12485 0.10998 0.000001000.00000 64 D18 -0.01882 -0.03281 0.000001000.00000 65 D19 0.06109 0.05210 0.000001000.00000 66 D20 0.12542 0.09989 0.000001000.00000 67 D21 -0.01825 -0.04290 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00929 -0.00593 0.000001000.00000 70 D24 0.02382 0.00266 0.000001000.00000 71 D25 -0.02382 -0.00266 0.000001000.00000 72 D26 -0.01452 -0.00859 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.00929 0.00593 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01452 0.00859 0.000001000.00000 77 D31 -0.06053 -0.06219 0.000001000.00000 78 D32 -0.06109 -0.05210 0.000001000.00000 79 D33 0.01882 0.03281 0.000001000.00000 80 D34 0.01825 0.04290 0.000001000.00000 81 D35 -0.12485 -0.10998 0.000001000.00000 82 D36 -0.12542 -0.09989 0.000001000.00000 83 D37 -0.05890 -0.04917 0.000001000.00000 84 D38 0.02042 0.02755 0.000001000.00000 85 D39 -0.12295 -0.08724 0.000001000.00000 86 D40 -0.06059 -0.05455 0.000001000.00000 87 D41 0.01873 0.02217 0.000001000.00000 88 D42 -0.12464 -0.09262 0.000001000.00000 RFO step: Lambda0=1.519562385D-05 Lambda=-4.74561578D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01659925 RMS(Int)= 0.00006072 Iteration 2 RMS(Cart)= 0.00004541 RMS(Int)= 0.00003352 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003352 ClnCor: largest displacement from symmetrization is 7.59D-09 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60560 0.00057 0.00000 0.00486 0.00486 2.61046 R2 4.10267 -0.00150 0.00000 -0.10560 -0.10560 3.99707 R3 2.02851 0.00020 0.00000 0.00100 0.00100 2.02950 R4 2.02834 0.00041 0.00000 0.00121 0.00121 2.02954 R5 2.60753 0.00198 0.00000 0.00433 0.00433 2.61186 R6 2.03401 0.00009 0.00000 0.00004 0.00004 2.03405 R7 4.07902 -0.00219 0.00000 -0.08073 -0.08073 3.99829 R8 2.02826 0.00029 0.00000 0.00140 0.00140 2.02966 R9 2.02770 0.00069 0.00000 0.00218 0.00218 2.02987 R10 2.60753 0.00198 0.00000 0.00433 0.00433 2.61186 R11 2.02770 0.00069 0.00000 0.00218 0.00218 2.02987 R12 2.02826 0.00029 0.00000 0.00140 0.00140 2.02966 R13 2.60560 0.00057 0.00000 0.00486 0.00486 2.61046 R14 2.03401 0.00009 0.00000 0.00004 0.00004 2.03405 R15 2.02834 0.00041 0.00000 0.00121 0.00121 2.02954 R16 2.02851 0.00020 0.00000 0.00100 0.00100 2.02950 A1 1.80083 -0.00037 0.00000 0.00280 0.00279 1.80362 A2 2.09029 0.00014 0.00000 -0.00112 -0.00115 2.08913 A3 2.08004 -0.00009 0.00000 -0.00305 -0.00310 2.07694 A4 1.75985 -0.00008 0.00000 0.00402 0.00403 1.76387 A5 1.57931 0.00057 0.00000 0.00844 0.00844 1.58775 A6 2.00547 -0.00009 0.00000 -0.00325 -0.00330 2.00217 A7 2.12998 0.00011 0.00000 -0.00273 -0.00273 2.12725 A8 2.04829 0.00002 0.00000 0.00144 0.00144 2.04974 A9 2.04843 0.00002 0.00000 0.00174 0.00175 2.05018 A10 1.80532 -0.00037 0.00000 -0.00207 -0.00206 1.80326 A11 2.09077 -0.00003 0.00000 -0.00232 -0.00237 2.08840 A12 2.07841 -0.00018 0.00000 -0.00375 -0.00381 2.07460 A13 1.75670 0.00020 0.00000 0.00862 0.00862 1.76532 A14 1.57978 0.00096 0.00000 0.01685 0.01685 1.59663 A15 2.00560 -0.00015 0.00000 -0.00510 -0.00527 2.00033 A16 1.80532 -0.00037 0.00000 -0.00207 -0.00206 1.80326 A17 1.57978 0.00096 0.00000 0.01685 0.01685 1.59663 A18 1.75670 0.00020 0.00000 0.00862 0.00862 1.76532 A19 2.07841 -0.00018 0.00000 -0.00375 -0.00381 2.07460 A20 2.09077 -0.00003 0.00000 -0.00232 -0.00237 2.08840 A21 2.00560 -0.00015 0.00000 -0.00510 -0.00527 2.00033 A22 2.12998 0.00011 0.00000 -0.00273 -0.00273 2.12725 A23 2.04843 0.00002 0.00000 0.00174 0.00175 2.05018 A24 2.04829 0.00002 0.00000 0.00144 0.00144 2.04974 A25 1.80083 -0.00037 0.00000 0.00280 0.00279 1.80362 A26 1.57931 0.00057 0.00000 0.00844 0.00844 1.58775 A27 1.75985 -0.00008 0.00000 0.00402 0.00403 1.76387 A28 2.08004 -0.00009 0.00000 -0.00305 -0.00310 2.07694 A29 2.09029 0.00014 0.00000 -0.00112 -0.00115 2.08913 A30 2.00547 -0.00009 0.00000 -0.00325 -0.00330 2.00217 D1 1.12841 0.00071 0.00000 0.00196 0.00196 1.13037 D2 -1.64892 0.00026 0.00000 0.00014 0.00014 -1.64879 D3 3.06348 0.00042 0.00000 0.00840 0.00839 3.07187 D4 0.28614 -0.00004 0.00000 0.00658 0.00657 0.29271 D5 -0.58362 0.00029 0.00000 -0.00876 -0.00875 -0.59237 D6 2.92223 -0.00016 0.00000 -0.01059 -0.01057 2.91165 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09753 -0.00001 0.00000 0.00043 0.00043 -2.09710 D9 2.16993 -0.00003 0.00000 0.00153 0.00152 2.17144 D10 -2.16993 0.00003 0.00000 -0.00153 -0.00152 -2.17144 D11 2.01573 0.00002 0.00000 -0.00109 -0.00109 2.01464 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09753 0.00001 0.00000 -0.00043 -0.00043 2.09710 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01573 -0.00002 0.00000 0.00109 0.00109 -2.01464 D16 -1.13066 -0.00072 0.00000 0.00046 0.00047 -1.13019 D17 -3.06518 -0.00069 0.00000 -0.00772 -0.00769 -3.07288 D18 0.58410 0.00014 0.00000 0.01805 0.01803 0.60213 D19 1.64665 -0.00026 0.00000 0.00223 0.00224 1.64889 D20 -0.28788 -0.00024 0.00000 -0.00595 -0.00593 -0.29381 D21 -2.92178 0.00060 0.00000 0.01982 0.01979 -2.90199 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09664 0.00003 0.00000 0.00054 0.00051 2.09715 D24 -2.17090 0.00010 0.00000 -0.00024 -0.00020 -2.17109 D25 2.17090 -0.00010 0.00000 0.00024 0.00020 2.17109 D26 -2.01564 -0.00007 0.00000 0.00077 0.00071 -2.01494 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09664 -0.00003 0.00000 -0.00054 -0.00051 -2.09715 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01564 0.00007 0.00000 -0.00077 -0.00071 2.01494 D31 1.13066 0.00072 0.00000 -0.00046 -0.00047 1.13019 D32 -1.64665 0.00026 0.00000 -0.00223 -0.00224 -1.64889 D33 -0.58410 -0.00014 0.00000 -0.01805 -0.01803 -0.60213 D34 2.92178 -0.00060 0.00000 -0.01982 -0.01979 2.90199 D35 3.06518 0.00069 0.00000 0.00772 0.00769 3.07288 D36 0.28788 0.00024 0.00000 0.00595 0.00593 0.29381 D37 -1.12841 -0.00071 0.00000 -0.00196 -0.00196 -1.13037 D38 0.58362 -0.00029 0.00000 0.00876 0.00875 0.59237 D39 -3.06348 -0.00042 0.00000 -0.00840 -0.00839 -3.07187 D40 1.64892 -0.00026 0.00000 -0.00014 -0.00014 1.64879 D41 -2.92223 0.00016 0.00000 0.01059 0.01057 -2.91165 D42 -0.28614 0.00004 0.00000 -0.00658 -0.00657 -0.29271 Item Value Threshold Converged? Maximum Force 0.002194 0.000450 NO RMS Force 0.000535 0.000300 NO Maximum Displacement 0.039206 0.001800 NO RMS Displacement 0.016593 0.001200 NO Predicted change in Energy=-2.344295D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.242605 -0.480704 -2.500244 2 6 0 0.904189 -0.615827 -1.295127 3 6 0 0.293206 -1.167220 -0.184740 4 6 0 -1.249909 0.211173 0.257362 5 6 0 -1.103372 1.177433 -0.719962 6 6 0 -1.300039 0.897268 -2.058278 7 1 0 0.728871 0.010918 -3.321984 8 1 0 1.765366 0.008244 -1.129328 9 1 0 -0.514773 2.044986 -0.476070 10 1 0 -2.047385 0.177376 -2.335190 11 1 0 -1.114362 1.657392 -2.793899 12 1 0 -0.478183 -1.224320 -2.784765 13 1 0 0.819170 -1.197287 0.751232 14 1 0 -0.417387 -1.960583 -0.324233 15 1 0 -2.000977 -0.546035 0.129465 16 1 0 -1.026784 0.451618 1.280097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381397 0.000000 3 C 2.415663 1.382134 0.000000 4 C 3.211025 2.781059 2.115803 0.000000 5 C 2.780373 2.752617 2.781059 1.382134 0.000000 6 C 2.115157 2.780373 3.211025 2.415663 1.381397 7 H 1.073966 2.128778 3.379366 4.094801 3.389453 8 H 2.106485 1.076373 2.107420 3.325052 3.124778 9 H 3.324156 3.124778 3.325052 2.107420 1.076373 10 H 2.388382 3.228419 3.451194 2.712643 2.121376 11 H 2.549323 3.389453 4.094801 3.379366 2.128778 12 H 1.073989 2.121376 2.712643 3.451194 3.228419 13 H 3.379056 2.129064 1.074051 2.551227 3.391147 14 H 2.713053 2.120746 1.074162 2.397471 3.236406 15 H 3.457354 3.236406 2.397471 1.074162 2.120746 16 H 4.095309 3.391147 2.551227 1.074051 2.129064 6 7 8 9 10 6 C 0.000000 7 H 2.549323 0.000000 8 H 3.324156 2.425297 0.000000 9 H 2.106485 3.712589 3.126355 0.000000 10 H 1.073989 2.951114 4.002471 3.048474 0.000000 11 H 1.073966 2.527303 3.712589 2.425297 1.808700 12 H 2.388382 1.808700 3.048474 4.002471 2.151573 13 H 4.095309 4.249589 2.425923 3.714568 4.430896 14 H 3.457354 3.766594 3.047764 4.009628 3.357337 15 H 2.713053 4.435625 4.009628 3.047764 2.569046 16 H 3.379056 4.945270 3.714568 2.425923 3.766581 11 12 13 14 15 11 H 0.000000 12 H 2.951114 0.000000 13 H 4.945270 3.766581 0.000000 14 H 4.435625 2.569046 1.807849 0.000000 15 H 3.766594 3.357337 2.960397 2.171300 0.000000 16 H 4.249589 4.430896 2.531034 2.960397 1.807849 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.690236 1.006817 1.057579 2 6 0 -0.370725 0.181570 1.376308 3 6 0 -0.370725 -1.163388 1.057902 4 6 0 -0.370725 -1.163388 -1.057902 5 6 0 -0.370725 0.181570 -1.376308 6 6 0 0.690236 1.006817 -1.057579 7 1 0 0.626584 2.058903 1.263651 8 1 0 -1.322858 0.647511 1.563178 9 1 0 -1.322858 0.647511 -1.563178 10 1 0 1.686103 0.605107 -1.075787 11 1 0 0.626584 2.058903 -1.263651 12 1 0 1.686103 0.605107 1.075787 13 1 0 -1.240281 -1.758664 1.265517 14 1 0 0.557732 -1.702853 1.085650 15 1 0 0.557732 -1.702853 -1.085650 16 1 0 -1.240281 -1.758664 -1.265517 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5280072 3.8292151 2.4051698 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.5427089701 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.17D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\part1.2\Boat_transopt_changegeo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.974240 0.000000 0.000000 0.225515 Ang= 26.07 deg. Initial guess 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") 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") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602568421 A.U. after 11 cycles NFock= 11 Conv=0.38D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000910709 -0.000646759 0.000781247 2 6 0.003219879 -0.003526769 -0.001364665 3 6 0.000263124 0.000058815 -0.000736878 4 6 -0.000185500 0.000459549 -0.000608348 5 6 -0.003972900 0.002898206 0.000696062 6 6 -0.000434623 0.000554965 0.001166684 7 1 0.000341514 -0.000357588 0.000063890 8 1 -0.000445548 0.000547488 0.000183634 9 1 0.000604679 -0.000390631 -0.000117256 10 1 -0.000976462 0.000842754 0.000410452 11 1 -0.000342137 0.000253086 0.000259756 12 1 0.000988288 -0.000912266 -0.000152448 13 1 0.000313165 -0.000129959 -0.000267994 14 1 0.000433797 -0.000414749 -0.000232924 15 1 -0.000492813 0.000412948 0.000032549 16 1 -0.000225171 0.000350911 -0.000113761 ------------------------------------------------------------------- Cartesian Forces: Max 0.003972900 RMS 0.001124643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004762108 RMS 0.000816360 Search for a saddle point. Step number 11 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09031 0.00097 0.00589 0.01400 0.01975 Eigenvalues --- 0.02032 0.04054 0.04709 0.05258 0.05339 Eigenvalues --- 0.06265 0.06398 0.06410 0.06595 0.07055 Eigenvalues --- 0.07843 0.07848 0.08128 0.08284 0.08694 Eigenvalues --- 0.09214 0.09770 0.11927 0.15015 0.15030 Eigenvalues --- 0.15904 0.19286 0.32451 0.34407 0.34437 Eigenvalues --- 0.34437 0.34438 0.34441 0.34441 0.34446 Eigenvalues --- 0.34563 0.34597 0.36203 0.38501 0.39855 Eigenvalues --- 0.40611 0.576261000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 A25 1 0.64667 -0.59197 -0.14268 -0.14268 0.11726 A1 D17 D35 A16 A10 1 0.11726 0.11054 -0.11054 -0.10441 -0.10441 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03513 0.10064 -0.00053 -0.09031 2 R2 -0.62116 -0.59197 0.00067 0.00097 3 R3 0.00307 -0.00471 0.00000 0.00589 4 R4 0.00226 0.00060 0.00000 0.01400 5 R5 -0.03515 -0.14268 0.00000 0.01975 6 R6 0.00000 0.00054 -0.00007 0.02032 7 R7 0.62103 0.64667 0.00000 0.04054 8 R8 -0.00308 -0.00466 0.00012 0.04709 9 R9 -0.00226 0.00131 0.00000 0.05258 10 R10 -0.03515 -0.14268 -0.00097 0.05339 11 R11 -0.00226 0.00131 0.00000 0.06265 12 R12 -0.00308 -0.00466 0.00012 0.06398 13 R13 0.03513 0.10064 0.00000 0.06410 14 R14 0.00000 0.00054 0.00000 0.06595 15 R15 0.00226 0.00060 -0.00098 0.07055 16 R16 0.00307 -0.00471 0.00000 0.07843 17 A1 0.11903 0.11726 0.00279 0.07848 18 A2 -0.01780 -0.02093 -0.00040 0.08128 19 A3 -0.03099 -0.02744 0.00000 0.08284 20 A4 -0.00919 -0.02827 0.00000 0.08694 21 A5 0.01529 0.01325 0.00578 0.09214 22 A6 -0.01688 -0.00522 0.00066 0.09770 23 A7 0.00001 -0.01228 -0.00060 0.11927 24 A8 0.00564 -0.00744 -0.00018 0.15015 25 A9 -0.00564 0.01635 0.00000 0.15030 26 A10 -0.11904 -0.10441 0.00000 0.15904 27 A11 0.01812 0.03246 0.00000 0.19286 28 A12 0.03187 0.01956 -0.00195 0.32451 29 A13 0.00904 0.00791 -0.00017 0.34407 30 A14 -0.01546 -0.03379 0.00000 0.34437 31 A15 0.01713 0.01598 0.00000 0.34437 32 A16 -0.11904 -0.10441 0.00003 0.34438 33 A17 -0.01546 -0.03379 0.00000 0.34441 34 A18 0.00904 0.00791 0.00000 0.34441 35 A19 0.03187 0.01956 -0.00005 0.34446 36 A20 0.01812 0.03246 -0.00015 0.34563 37 A21 0.01713 0.01598 0.00000 0.34597 38 A22 0.00001 -0.01228 0.00101 0.36203 39 A23 -0.00564 0.01635 0.00000 0.38501 40 A24 0.00564 -0.00744 0.00000 0.39855 41 A25 0.11903 0.11726 0.00000 0.40611 42 A26 0.01529 0.01325 -0.00299 0.57626 43 A27 -0.00919 -0.02827 0.000001000.00000 44 A28 -0.03099 -0.02744 0.000001000.00000 45 A29 -0.01780 -0.02093 0.000001000.00000 46 A30 -0.01688 -0.00522 0.000001000.00000 47 D1 0.05984 0.04903 0.000001000.00000 48 D2 0.06096 0.05613 0.000001000.00000 49 D3 0.12372 0.08642 0.000001000.00000 50 D4 0.12485 0.09351 0.000001000.00000 51 D5 -0.01934 -0.02781 0.000001000.00000 52 D6 -0.01822 -0.02072 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.00915 0.00631 0.000001000.00000 55 D9 0.02404 0.01185 0.000001000.00000 56 D10 -0.02404 -0.01185 0.000001000.00000 57 D11 -0.01490 -0.00553 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.00915 -0.00631 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01490 0.00553 0.000001000.00000 62 D16 0.05982 0.06239 0.000001000.00000 63 D17 0.12367 0.11054 0.000001000.00000 64 D18 -0.01912 -0.03367 0.000001000.00000 65 D19 0.06092 0.05060 0.000001000.00000 66 D20 0.12477 0.09875 0.000001000.00000 67 D21 -0.01802 -0.04546 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00879 -0.00687 0.000001000.00000 70 D24 0.02392 0.00271 0.000001000.00000 71 D25 -0.02392 -0.00271 0.000001000.00000 72 D26 -0.01513 -0.00959 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.00879 0.00687 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01513 0.00959 0.000001000.00000 77 D31 -0.05982 -0.06239 0.000001000.00000 78 D32 -0.06092 -0.05060 0.000001000.00000 79 D33 0.01912 0.03367 0.000001000.00000 80 D34 0.01802 0.04546 0.000001000.00000 81 D35 -0.12367 -0.11054 0.000001000.00000 82 D36 -0.12477 -0.09875 0.000001000.00000 83 D37 -0.05984 -0.04903 0.000001000.00000 84 D38 0.01934 0.02781 0.000001000.00000 85 D39 -0.12372 -0.08642 0.000001000.00000 86 D40 -0.06096 -0.05613 0.000001000.00000 87 D41 0.01822 0.02072 0.000001000.00000 88 D42 -0.12485 -0.09351 0.000001000.00000 RFO step: Lambda0=3.080702138D-06 Lambda=-7.86861034D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02477528 RMS(Int)= 0.00125933 Iteration 2 RMS(Cart)= 0.00133520 RMS(Int)= 0.00073653 Iteration 3 RMS(Cart)= 0.00000212 RMS(Int)= 0.00073653 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00073653 ClnCor: largest displacement from symmetrization is 4.08D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61046 -0.00077 0.00000 0.00461 0.00462 2.61508 R2 3.99707 0.00476 0.00000 -0.06278 -0.06275 3.93431 R3 2.02950 -0.00006 0.00000 0.00095 0.00095 2.03045 R4 2.02954 0.00001 0.00000 0.00136 0.00136 2.03090 R5 2.61186 -0.00044 0.00000 0.00487 0.00487 2.61672 R6 2.03405 -0.00001 0.00000 0.00046 0.00046 2.03451 R7 3.99829 0.00350 0.00000 -0.05028 -0.05031 3.94798 R8 2.02966 -0.00008 0.00000 0.00090 0.00090 2.03057 R9 2.02987 0.00005 0.00000 0.00208 0.00208 2.03196 R10 2.61186 -0.00044 0.00000 0.00487 0.00487 2.61672 R11 2.02987 0.00005 0.00000 0.00208 0.00208 2.03196 R12 2.02966 -0.00008 0.00000 0.00090 0.00090 2.03057 R13 2.61046 -0.00077 0.00000 0.00461 0.00462 2.61508 R14 2.03405 -0.00001 0.00000 0.00046 0.00046 2.03451 R15 2.02954 0.00001 0.00000 0.00136 0.00136 2.03090 R16 2.02950 -0.00006 0.00000 0.00095 0.00095 2.03045 A1 1.80362 0.00059 0.00000 0.04180 0.04193 1.84555 A2 2.08913 -0.00026 0.00000 -0.01492 -0.01646 2.07267 A3 2.07694 -0.00043 0.00000 -0.01747 -0.01966 2.05728 A4 1.76387 0.00014 0.00000 0.01619 0.01639 1.78026 A5 1.58775 0.00053 0.00000 0.03935 0.03964 1.62739 A6 2.00217 0.00006 0.00000 -0.01688 -0.01845 1.98372 A7 2.12725 -0.00179 0.00000 -0.02094 -0.02186 2.10539 A8 2.04974 0.00079 0.00000 -0.00120 -0.00217 2.04756 A9 2.05018 0.00068 0.00000 -0.00200 -0.00294 2.04724 A10 1.80326 0.00081 0.00000 0.03930 0.03940 1.84266 A11 2.08840 -0.00034 0.00000 -0.01809 -0.01930 2.06909 A12 2.07460 -0.00022 0.00000 -0.01343 -0.01549 2.05911 A13 1.76532 -0.00004 0.00000 0.01196 0.01230 1.77762 A14 1.59663 0.00009 0.00000 0.04006 0.04015 1.63678 A15 2.00033 0.00012 0.00000 -0.01530 -0.01664 1.98368 A16 1.80326 0.00081 0.00000 0.03930 0.03940 1.84266 A17 1.59663 0.00009 0.00000 0.04006 0.04015 1.63678 A18 1.76532 -0.00004 0.00000 0.01196 0.01230 1.77762 A19 2.07460 -0.00022 0.00000 -0.01343 -0.01549 2.05911 A20 2.08840 -0.00034 0.00000 -0.01809 -0.01930 2.06909 A21 2.00033 0.00012 0.00000 -0.01530 -0.01664 1.98368 A22 2.12725 -0.00179 0.00000 -0.02094 -0.02186 2.10539 A23 2.05018 0.00068 0.00000 -0.00200 -0.00294 2.04724 A24 2.04974 0.00079 0.00000 -0.00120 -0.00217 2.04756 A25 1.80362 0.00059 0.00000 0.04180 0.04193 1.84555 A26 1.58775 0.00053 0.00000 0.03935 0.03964 1.62739 A27 1.76387 0.00014 0.00000 0.01619 0.01639 1.78026 A28 2.07694 -0.00043 0.00000 -0.01747 -0.01966 2.05728 A29 2.08913 -0.00026 0.00000 -0.01492 -0.01646 2.07267 A30 2.00217 0.00006 0.00000 -0.01688 -0.01845 1.98372 D1 1.13037 -0.00053 0.00000 -0.07295 -0.07297 1.05740 D2 -1.64879 0.00031 0.00000 0.00246 0.00234 -1.64645 D3 3.07187 -0.00006 0.00000 -0.03045 -0.03094 3.04093 D4 0.29271 0.00078 0.00000 0.04496 0.04437 0.33707 D5 -0.59237 -0.00137 0.00000 -0.13901 -0.13829 -0.73066 D6 2.91165 -0.00054 0.00000 -0.06360 -0.06298 2.84867 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09710 0.00020 0.00000 0.00041 -0.00017 -2.09727 D9 2.17144 0.00001 0.00000 0.00707 0.00696 2.17841 D10 -2.17144 -0.00001 0.00000 -0.00707 -0.00696 -2.17841 D11 2.01464 0.00019 0.00000 -0.00666 -0.00714 2.00750 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09710 -0.00020 0.00000 -0.00041 0.00017 2.09727 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01464 -0.00019 0.00000 0.00666 0.00714 -2.00750 D16 -1.13019 0.00042 0.00000 0.07421 0.07422 -1.05597 D17 -3.07288 0.00007 0.00000 0.04028 0.04074 -3.03214 D18 0.60213 0.00094 0.00000 0.14086 0.14026 0.74239 D19 1.64889 -0.00039 0.00000 -0.00106 -0.00092 1.64796 D20 -0.29381 -0.00075 0.00000 -0.03499 -0.03441 -0.32821 D21 -2.90199 0.00012 0.00000 0.06558 0.06512 -2.83687 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09715 -0.00007 0.00000 0.00417 0.00477 2.10193 D24 -2.17109 0.00007 0.00000 -0.00085 -0.00068 -2.17177 D25 2.17109 -0.00007 0.00000 0.00085 0.00068 2.17177 D26 -2.01494 -0.00014 0.00000 0.00501 0.00545 -2.00949 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09715 0.00007 0.00000 -0.00417 -0.00477 -2.10193 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01494 0.00014 0.00000 -0.00501 -0.00545 2.00949 D31 1.13019 -0.00042 0.00000 -0.07421 -0.07422 1.05597 D32 -1.64889 0.00039 0.00000 0.00106 0.00092 -1.64796 D33 -0.60213 -0.00094 0.00000 -0.14086 -0.14026 -0.74239 D34 2.90199 -0.00012 0.00000 -0.06558 -0.06512 2.83687 D35 3.07288 -0.00007 0.00000 -0.04028 -0.04074 3.03214 D36 0.29381 0.00075 0.00000 0.03499 0.03441 0.32821 D37 -1.13037 0.00053 0.00000 0.07295 0.07297 -1.05740 D38 0.59237 0.00137 0.00000 0.13901 0.13829 0.73066 D39 -3.07187 0.00006 0.00000 0.03045 0.03094 -3.04093 D40 1.64879 -0.00031 0.00000 -0.00246 -0.00234 1.64645 D41 -2.91165 0.00054 0.00000 0.06360 0.06298 -2.84867 D42 -0.29271 -0.00078 0.00000 -0.04496 -0.04437 -0.33707 Item Value Threshold Converged? Maximum Force 0.004762 0.000450 NO RMS Force 0.000816 0.000300 NO Maximum Displacement 0.098740 0.001800 NO RMS Displacement 0.025167 0.001200 NO Predicted change in Energy=-4.193713D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.233566 -0.468221 -2.491250 2 6 0 0.924603 -0.650969 -1.306308 3 6 0 0.284545 -1.155770 -0.186967 4 6 0 -1.239154 0.205280 0.249572 5 6 0 -1.141477 1.194564 -0.714378 6 6 0 -1.284858 0.888116 -2.056222 7 1 0 0.733406 0.011768 -3.312376 8 1 0 1.796087 -0.040182 -1.143343 9 1 0 -0.567024 2.070675 -0.466313 10 1 0 -2.062338 0.200193 -2.334214 11 1 0 -1.110915 1.659214 -2.783979 12 1 0 -0.455248 -1.235345 -2.794645 13 1 0 0.823813 -1.188668 0.741861 14 1 0 -0.392953 -1.979768 -0.321941 15 1 0 -2.020069 -0.526341 0.144226 16 1 0 -1.021746 0.459885 1.270613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383841 0.000000 3 C 2.405211 1.384710 0.000000 4 C 3.183490 2.799244 2.089182 0.000000 5 C 2.795151 2.832853 2.799244 1.384710 0.000000 6 C 2.081949 2.795151 3.183490 2.405211 1.383841 7 H 1.074467 2.121340 3.366422 4.076262 3.415229 8 H 2.107496 1.076616 2.108068 3.348605 3.215259 9 H 3.344743 3.215259 3.348605 2.108068 1.076616 10 H 2.396374 3.271525 3.457913 2.711753 2.112020 11 H 2.533634 3.415229 4.076262 3.366422 2.121340 12 H 1.074706 2.112020 2.711753 3.457913 3.271525 13 H 3.364586 2.119971 1.074530 2.537967 3.415082 14 H 2.717204 2.114388 1.075264 2.411870 3.284916 15 H 3.468138 3.284916 2.411870 1.075264 2.114388 16 H 4.072934 3.415082 2.537967 1.074530 2.119971 6 7 8 9 10 6 C 0.000000 7 H 2.533634 0.000000 8 H 3.344743 2.415924 0.000000 9 H 2.107496 3.745703 3.240121 0.000000 10 H 1.074706 2.967910 4.045169 3.037058 0.000000 11 H 1.074467 2.528795 3.745703 2.415924 1.798954 12 H 2.396374 1.798954 3.037058 4.045169 2.203520 13 H 4.072934 4.229191 2.412122 3.743986 4.440838 14 H 3.468138 3.765315 3.037860 4.056751 3.404161 15 H 2.717204 4.451886 4.056751 3.037860 2.583081 16 H 3.364586 4.927997 3.743986 2.412122 3.760990 11 12 13 14 15 11 H 0.000000 12 H 2.967910 0.000000 13 H 4.927997 3.760990 0.000000 14 H 4.451886 2.583081 1.799454 0.000000 15 H 3.765315 3.404161 2.980522 2.230979 0.000000 16 H 4.229191 4.440838 2.530493 2.980522 1.799454 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.674570 1.010307 1.040975 2 6 0 -0.361838 0.173702 1.416426 3 6 0 -0.361838 -1.160150 1.044591 4 6 0 -0.361838 -1.160150 -1.044591 5 6 0 -0.361838 0.173702 -1.416426 6 6 0 0.674570 1.010307 -1.040975 7 1 0 0.599476 2.058601 1.264398 8 1 0 -1.315707 0.629521 1.620060 9 1 0 -1.315707 0.629521 -1.620060 10 1 0 1.676797 0.627111 -1.101760 11 1 0 0.599476 2.058601 -1.264398 12 1 0 1.676797 0.627111 1.101760 13 1 0 -1.229205 -1.754793 1.265246 14 1 0 0.563276 -1.703594 1.115490 15 1 0 0.563276 -1.703594 -1.115490 16 1 0 -1.229205 -1.754793 -1.265246 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5743632 3.7898724 2.3927747 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.3728574029 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.48D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\part1.2\Boat_transopt_changegeo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.000000 0.000000 -0.004277 Ang= -0.49 deg. Initial guess 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") 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") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.601066638 A.U. after 12 cycles NFock= 12 Conv=0.20D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.003408636 -0.005165873 -0.005757754 2 6 -0.004004987 0.009789901 0.003825133 3 6 0.004275146 -0.006897997 0.001254801 4 6 -0.006445486 0.002678244 0.004326256 5 6 0.010724661 -0.003367407 -0.000394902 6 6 -0.006881521 0.004025845 -0.002809630 7 1 -0.000251127 0.000705845 -0.000429200 8 1 -0.000209514 0.000579562 0.000178486 9 1 0.000618521 -0.000160083 -0.000058745 10 1 0.001735348 -0.002630722 -0.000738078 11 1 0.000555965 -0.000015093 -0.000660431 12 1 -0.002835658 0.001452345 0.000571513 13 1 -0.000360468 0.000130377 0.000823763 14 1 -0.003348654 0.002377359 0.000486333 15 1 0.002621156 -0.002955194 -0.001224014 16 1 0.000397981 -0.000547110 0.000606468 ------------------------------------------------------------------- Cartesian Forces: Max 0.010724661 RMS 0.003505743 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004075477 RMS 0.001546824 Search for a saddle point. Step number 12 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09050 0.00578 0.01328 0.01460 0.02034 Eigenvalues --- 0.02111 0.04267 0.04464 0.05275 0.05304 Eigenvalues --- 0.06080 0.06502 0.06562 0.06927 0.06967 Eigenvalues --- 0.07765 0.07913 0.08277 0.08369 0.08744 Eigenvalues --- 0.09899 0.10135 0.12232 0.14590 0.14626 Eigenvalues --- 0.16520 0.19485 0.32379 0.34419 0.34437 Eigenvalues --- 0.34437 0.34439 0.34441 0.34441 0.34449 Eigenvalues --- 0.34562 0.34597 0.36142 0.38625 0.39808 Eigenvalues --- 0.40696 0.576341000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 A25 1 0.65130 -0.59054 -0.14294 -0.14294 0.11536 A1 D17 D35 A16 A10 1 0.11536 0.10650 -0.10650 -0.10509 -0.10509 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03435 0.10062 -0.00053 -0.09050 2 R2 -0.61928 -0.59054 0.00000 0.00578 3 R3 0.00311 -0.00472 0.00000 0.01328 4 R4 0.00230 0.00066 0.00607 0.01460 5 R5 -0.03429 -0.14294 0.00000 0.02034 6 R6 0.00003 0.00057 -0.00145 0.02111 7 R7 0.62205 0.65130 0.00000 0.04267 8 R8 -0.00304 -0.00467 -0.00093 0.04464 9 R9 -0.00223 0.00129 0.00115 0.05275 10 R10 -0.03429 -0.14294 0.00000 0.05304 11 R11 -0.00223 0.00129 0.00000 0.06080 12 R12 -0.00304 -0.00467 0.00000 0.06502 13 R13 0.03435 0.10062 -0.00109 0.06562 14 R14 0.00003 0.00057 0.00169 0.06927 15 R15 0.00230 0.00066 0.00000 0.06967 16 R16 0.00311 -0.00472 0.00202 0.07765 17 A1 0.11937 0.11536 0.00000 0.07913 18 A2 -0.02228 -0.02407 0.00205 0.08277 19 A3 -0.03848 -0.03071 0.00000 0.08369 20 A4 -0.00880 -0.02829 0.00000 0.08744 21 A5 0.01709 0.01139 -0.00768 0.09899 22 A6 -0.01964 -0.00730 0.00111 0.10135 23 A7 -0.00042 -0.01095 0.00035 0.12232 24 A8 0.00837 -0.00943 -0.00026 0.14590 25 A9 -0.00779 0.01750 0.00000 0.14626 26 A10 -0.11968 -0.10509 0.00000 0.16520 27 A11 0.02182 0.03761 0.00000 0.19485 28 A12 0.03927 0.02521 0.00250 0.32379 29 A13 0.00862 0.00537 0.00138 0.34419 30 A14 -0.01675 -0.03495 0.00000 0.34437 31 A15 0.01973 0.02032 0.00000 0.34437 32 A16 -0.11968 -0.10509 -0.00017 0.34439 33 A17 -0.01675 -0.03495 0.00000 0.34441 34 A18 0.00862 0.00537 0.00000 0.34441 35 A19 0.03927 0.02521 0.00080 0.34449 36 A20 0.02182 0.03761 -0.00003 0.34562 37 A21 0.01973 0.02032 0.00000 0.34597 38 A22 -0.00042 -0.01095 0.00069 0.36142 39 A23 -0.00779 0.01750 0.00000 0.38625 40 A24 0.00837 -0.00943 0.00118 0.39808 41 A25 0.11937 0.11536 0.00000 0.40696 42 A26 0.01709 0.01139 0.00926 0.57634 43 A27 -0.00880 -0.02829 0.000001000.00000 44 A28 -0.03848 -0.03071 0.000001000.00000 45 A29 -0.02228 -0.02407 0.000001000.00000 46 A30 -0.01964 -0.00730 0.000001000.00000 47 D1 0.05996 0.05076 0.000001000.00000 48 D2 0.06145 0.05357 0.000001000.00000 49 D3 0.12286 0.08512 0.000001000.00000 50 D4 0.12435 0.08792 0.000001000.00000 51 D5 -0.01705 -0.02013 0.000001000.00000 52 D6 -0.01557 -0.01732 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.00743 0.00213 0.000001000.00000 55 D9 0.02472 0.01129 0.000001000.00000 56 D10 -0.02472 -0.01129 0.000001000.00000 57 D11 -0.01729 -0.00916 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.00743 -0.00213 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01729 0.00916 0.000001000.00000 62 D16 0.05869 0.05867 0.000001000.00000 63 D17 0.12131 0.10650 0.000001000.00000 64 D18 -0.01840 -0.03718 0.000001000.00000 65 D19 0.06112 0.04936 0.000001000.00000 66 D20 0.12374 0.09719 0.000001000.00000 67 D21 -0.01597 -0.04649 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00700 -0.01106 0.000001000.00000 70 D24 0.02452 0.00173 0.000001000.00000 71 D25 -0.02452 -0.00173 0.000001000.00000 72 D26 -0.01752 -0.01279 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.00700 0.01106 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01752 0.01279 0.000001000.00000 77 D31 -0.05869 -0.05867 0.000001000.00000 78 D32 -0.06112 -0.04936 0.000001000.00000 79 D33 0.01840 0.03718 0.000001000.00000 80 D34 0.01597 0.04649 0.000001000.00000 81 D35 -0.12131 -0.10650 0.000001000.00000 82 D36 -0.12374 -0.09719 0.000001000.00000 83 D37 -0.05996 -0.05076 0.000001000.00000 84 D38 0.01705 0.02013 0.000001000.00000 85 D39 -0.12286 -0.08512 0.000001000.00000 86 D40 -0.06145 -0.05357 0.000001000.00000 87 D41 0.01557 0.01732 0.000001000.00000 88 D42 -0.12435 -0.08792 0.000001000.00000 RFO step: Lambda0=3.115647973D-06 Lambda=-3.13181146D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02003133 RMS(Int)= 0.00084731 Iteration 2 RMS(Cart)= 0.00097899 RMS(Int)= 0.00055496 Iteration 3 RMS(Cart)= 0.00000106 RMS(Int)= 0.00055496 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00055496 ClnCor: largest displacement from symmetrization is 2.20D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61508 0.00373 0.00000 -0.00438 -0.00438 2.61070 R2 3.93431 -0.00193 0.00000 0.09966 0.09968 4.03400 R3 2.03045 0.00053 0.00000 -0.00098 -0.00098 2.02947 R4 2.03090 0.00062 0.00000 -0.00102 -0.00102 2.02988 R5 2.61672 0.00270 0.00000 -0.00533 -0.00533 2.61139 R6 2.03451 0.00019 0.00000 -0.00033 -0.00033 2.03418 R7 3.94798 -0.00264 0.00000 0.08989 0.08987 4.03785 R8 2.03057 0.00053 0.00000 -0.00099 -0.00099 2.02957 R9 2.03196 0.00023 0.00000 -0.00173 -0.00173 2.03023 R10 2.61672 0.00270 0.00000 -0.00533 -0.00533 2.61139 R11 2.03196 0.00023 0.00000 -0.00173 -0.00173 2.03023 R12 2.03057 0.00053 0.00000 -0.00099 -0.00099 2.02957 R13 2.61508 0.00373 0.00000 -0.00438 -0.00438 2.61070 R14 2.03451 0.00019 0.00000 -0.00033 -0.00033 2.03418 R15 2.03090 0.00062 0.00000 -0.00102 -0.00102 2.02988 R16 2.03045 0.00053 0.00000 -0.00098 -0.00098 2.02947 A1 1.84555 -0.00206 0.00000 -0.03633 -0.03628 1.80927 A2 2.07267 0.00071 0.00000 0.01520 0.01405 2.08672 A3 2.05728 0.00108 0.00000 0.01786 0.01630 2.07358 A4 1.78026 -0.00010 0.00000 -0.01468 -0.01446 1.76580 A5 1.62739 -0.00078 0.00000 -0.03201 -0.03174 1.59564 A6 1.98372 0.00001 0.00000 0.01744 0.01634 2.00006 A7 2.10539 0.00369 0.00000 0.01887 0.01818 2.12358 A8 2.04756 -0.00128 0.00000 0.00238 0.00175 2.04932 A9 2.04724 -0.00148 0.00000 0.00294 0.00233 2.04957 A10 1.84266 -0.00180 0.00000 -0.03425 -0.03421 1.80845 A11 2.06909 0.00084 0.00000 0.01797 0.01696 2.08605 A12 2.05911 0.00118 0.00000 0.01578 0.01410 2.07321 A13 1.77762 -0.00027 0.00000 -0.01243 -0.01209 1.76552 A14 1.63678 -0.00135 0.00000 -0.03719 -0.03703 1.59975 A15 1.98368 0.00006 0.00000 0.01711 0.01597 1.99965 A16 1.84266 -0.00180 0.00000 -0.03425 -0.03421 1.80845 A17 1.63678 -0.00135 0.00000 -0.03719 -0.03703 1.59975 A18 1.77762 -0.00027 0.00000 -0.01243 -0.01209 1.76552 A19 2.05911 0.00118 0.00000 0.01578 0.01410 2.07321 A20 2.06909 0.00084 0.00000 0.01797 0.01696 2.08605 A21 1.98368 0.00006 0.00000 0.01711 0.01597 1.99965 A22 2.10539 0.00369 0.00000 0.01887 0.01818 2.12358 A23 2.04724 -0.00148 0.00000 0.00294 0.00233 2.04957 A24 2.04756 -0.00128 0.00000 0.00238 0.00175 2.04932 A25 1.84555 -0.00206 0.00000 -0.03633 -0.03628 1.80927 A26 1.62739 -0.00078 0.00000 -0.03201 -0.03174 1.59564 A27 1.78026 -0.00010 0.00000 -0.01468 -0.01446 1.76580 A28 2.05728 0.00108 0.00000 0.01786 0.01630 2.07358 A29 2.07267 0.00071 0.00000 0.01520 0.01405 2.08672 A30 1.98372 0.00001 0.00000 0.01744 0.01634 2.00006 D1 1.05740 0.00170 0.00000 0.06380 0.06374 1.12114 D2 -1.64645 -0.00021 0.00000 0.00293 0.00285 -1.64360 D3 3.04093 0.00048 0.00000 0.02730 0.02694 3.06787 D4 0.33707 -0.00143 0.00000 -0.03356 -0.03396 0.30312 D5 -0.73066 0.00344 0.00000 0.11696 0.11741 -0.61325 D6 2.84867 0.00154 0.00000 0.05610 0.05652 2.90519 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09727 -0.00039 0.00000 0.00082 0.00046 -2.09682 D9 2.17841 -0.00018 0.00000 -0.00650 -0.00653 2.17188 D10 -2.17841 0.00018 0.00000 0.00650 0.00653 -2.17188 D11 2.00750 -0.00021 0.00000 0.00732 0.00699 2.01449 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09727 0.00039 0.00000 -0.00082 -0.00046 2.09682 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.00750 0.00021 0.00000 -0.00732 -0.00699 -2.01449 D16 -1.05597 -0.00183 0.00000 -0.06481 -0.06476 -1.12073 D17 -3.03214 -0.00065 0.00000 -0.03444 -0.03406 -3.06620 D18 0.74239 -0.00408 0.00000 -0.12401 -0.12445 0.61794 D19 1.64796 0.00012 0.00000 -0.00409 -0.00400 1.64397 D20 -0.32821 0.00130 0.00000 0.02627 0.02671 -0.30151 D21 -2.83687 -0.00212 0.00000 -0.06330 -0.06368 -2.90055 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.10193 0.00033 0.00000 -0.00488 -0.00442 2.09751 D24 -2.17177 -0.00001 0.00000 0.00094 0.00109 -2.17068 D25 2.17177 0.00001 0.00000 -0.00094 -0.00109 2.17068 D26 -2.00949 0.00034 0.00000 -0.00582 -0.00551 -2.01499 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.10193 -0.00033 0.00000 0.00488 0.00442 -2.09751 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.00949 -0.00034 0.00000 0.00582 0.00551 2.01499 D31 1.05597 0.00183 0.00000 0.06481 0.06476 1.12073 D32 -1.64796 -0.00012 0.00000 0.00409 0.00400 -1.64397 D33 -0.74239 0.00408 0.00000 0.12401 0.12445 -0.61794 D34 2.83687 0.00212 0.00000 0.06330 0.06368 2.90055 D35 3.03214 0.00065 0.00000 0.03444 0.03406 3.06620 D36 0.32821 -0.00130 0.00000 -0.02627 -0.02671 0.30151 D37 -1.05740 -0.00170 0.00000 -0.06380 -0.06374 -1.12114 D38 0.73066 -0.00344 0.00000 -0.11696 -0.11741 0.61325 D39 -3.04093 -0.00048 0.00000 -0.02730 -0.02694 -3.06787 D40 1.64645 0.00021 0.00000 -0.00293 -0.00285 1.64360 D41 -2.84867 -0.00154 0.00000 -0.05610 -0.05652 -2.90519 D42 -0.33707 0.00143 0.00000 0.03356 0.03396 -0.30312 Item Value Threshold Converged? Maximum Force 0.004075 0.000450 NO RMS Force 0.001547 0.000300 NO Maximum Displacement 0.076845 0.001800 NO RMS Displacement 0.019873 0.001200 NO Predicted change in Energy=-1.763915D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.249986 -0.487163 -2.501104 2 6 0 0.916009 -0.628057 -1.298950 3 6 0 0.300875 -1.173573 -0.188258 4 6 0 -1.257508 0.218458 0.258217 5 6 0 -1.116913 1.187857 -0.716519 6 6 0 -1.306910 0.903540 -2.055054 7 1 0 0.737776 0.003027 -3.322774 8 1 0 1.775872 -0.002267 -1.132371 9 1 0 -0.526360 2.054210 -0.472783 10 1 0 -2.060427 0.189322 -2.330621 11 1 0 -1.122670 1.664876 -2.789758 12 1 0 -0.464606 -1.236152 -2.787823 13 1 0 0.827471 -1.203119 0.747320 14 1 0 -0.407276 -1.969389 -0.327653 15 1 0 -2.011033 -0.536827 0.131822 16 1 0 -1.034048 0.459690 1.280644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381525 0.000000 3 C 2.413090 1.381888 0.000000 4 C 3.222467 2.804556 2.136738 0.000000 5 C 2.803364 2.787390 2.804556 1.381888 0.000000 6 C 2.134699 2.803364 3.222467 2.413090 1.381525 7 H 1.073949 2.127416 3.376457 4.105006 3.411197 8 H 2.106391 1.076442 2.106875 3.344227 3.155556 9 H 3.342959 3.155556 3.344227 2.106875 1.076442 10 H 2.413443 3.254478 3.467412 2.710648 2.119579 11 H 2.568808 3.411197 4.105006 3.376457 2.127416 12 H 1.074166 2.119579 2.710648 3.467412 3.254478 13 H 3.376143 2.127383 1.074004 2.570455 3.411777 14 H 2.711618 2.119828 1.074351 2.419258 3.259295 15 H 3.470874 3.259295 2.419258 1.074351 2.119828 16 H 4.104496 3.411777 2.570455 1.074004 2.127383 6 7 8 9 10 6 C 0.000000 7 H 2.568808 0.000000 8 H 3.342959 2.423951 0.000000 9 H 2.106391 3.732003 3.156648 0.000000 10 H 1.074166 2.974729 4.023643 3.046758 0.000000 11 H 1.073949 2.550903 3.732003 2.423951 1.807611 12 H 2.413443 1.807611 3.046758 4.023643 2.188071 13 H 4.104496 4.245998 2.423788 3.732519 4.444386 14 H 3.470874 3.764613 3.046846 4.027975 3.377102 15 H 2.711618 4.447654 4.027975 3.046846 2.567753 16 H 3.376143 4.953722 3.732519 2.423788 3.764013 11 12 13 14 15 11 H 0.000000 12 H 2.974729 0.000000 13 H 4.953722 3.764013 0.000000 14 H 4.447654 2.567753 1.807578 0.000000 15 H 3.764613 3.377102 2.979914 2.198951 0.000000 16 H 4.245998 4.444386 2.552375 2.979914 1.807578 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.688812 1.006255 1.067349 2 6 0 -0.369874 0.180851 1.393695 3 6 0 -0.369874 -1.162197 1.068369 4 6 0 -0.369874 -1.162197 -1.068369 5 6 0 -0.369874 0.180851 -1.393695 6 6 0 0.688812 1.006255 -1.067349 7 1 0 0.624446 2.057881 1.275452 8 1 0 -1.322724 0.646379 1.578324 9 1 0 -1.322724 0.646379 -1.578324 10 1 0 1.685019 0.605391 -1.094036 11 1 0 0.624446 2.057881 -1.275452 12 1 0 1.685019 0.605391 1.094036 13 1 0 -1.239601 -1.757067 1.276188 14 1 0 0.558476 -1.702038 1.099475 15 1 0 0.558476 -1.702038 -1.099475 16 1 0 -1.239601 -1.757067 -1.276188 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5369515 3.7578500 2.3785287 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8178507392 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.32D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\part1.2\Boat_transopt_changegeo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.000000 0.000000 0.004039 Ang= 0.46 deg. Initial guess 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") 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") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602776962 A.U. after 12 cycles NFock= 12 Conv=0.19D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000217997 -0.000547677 -0.000491066 2 6 -0.000210798 0.001027619 0.000495519 3 6 0.000283150 -0.000609033 -0.000037474 4 6 -0.000608248 0.000187211 0.000217911 5 6 0.001141009 -0.000179888 0.000108227 6 6 -0.000684034 0.000258065 -0.000232635 7 1 0.000020535 0.000031811 -0.000056097 8 1 -0.000170764 0.000204441 0.000083766 9 1 0.000230708 -0.000154176 -0.000031256 10 1 0.000059879 -0.000225344 -0.000027521 11 1 0.000011821 0.000039596 -0.000053600 12 1 -0.000226351 0.000030331 0.000054483 13 1 -0.000007989 -0.000008102 0.000050502 14 1 -0.000457094 0.000363074 0.000058319 15 1 0.000391976 -0.000395361 -0.000184940 16 1 0.000008203 -0.000022566 0.000045863 ------------------------------------------------------------------- Cartesian Forces: Max 0.001141009 RMS 0.000345905 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000581159 RMS 0.000164486 Search for a saddle point. Step number 13 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08915 0.00583 0.01392 0.01731 0.01907 Eigenvalues --- 0.01986 0.04090 0.04672 0.05269 0.05288 Eigenvalues --- 0.06260 0.06430 0.06444 0.06626 0.06921 Eigenvalues --- 0.07850 0.07946 0.08200 0.08290 0.08687 Eigenvalues --- 0.09804 0.10495 0.12014 0.14938 0.14955 Eigenvalues --- 0.15972 0.19288 0.32478 0.34419 0.34437 Eigenvalues --- 0.34437 0.34439 0.34441 0.34441 0.34455 Eigenvalues --- 0.34561 0.34597 0.36142 0.38587 0.39889 Eigenvalues --- 0.40649 0.582671000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 A25 1 0.63943 -0.59785 -0.14225 -0.14225 0.11598 A1 D17 D35 A16 A10 1 0.11598 0.10993 -0.10993 -0.10507 -0.10507 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03503 0.10265 -0.00021 -0.08915 2 R2 -0.62066 -0.59785 0.00000 0.00583 3 R3 0.00308 -0.00429 0.00000 0.01392 4 R4 0.00227 0.00127 0.00076 0.01731 5 R5 -0.03502 -0.14225 0.00012 0.01907 6 R6 0.00001 0.00054 0.00000 0.01986 7 R7 0.62130 0.63943 0.00000 0.04090 8 R8 -0.00307 -0.00437 -0.00016 0.04672 9 R9 -0.00225 0.00143 0.00000 0.05269 10 R10 -0.03502 -0.14225 0.00013 0.05288 11 R11 -0.00225 0.00143 0.00000 0.06260 12 R12 -0.00307 -0.00437 0.00000 0.06430 13 R13 0.03503 0.10265 -0.00028 0.06444 14 R14 0.00001 0.00054 0.00000 0.06626 15 R15 0.00227 0.00127 0.00024 0.06921 16 R16 0.00308 -0.00429 0.00000 0.07850 17 A1 0.11907 0.11598 -0.00014 0.07946 18 A2 -0.01845 -0.02121 0.00027 0.08200 19 A3 -0.03225 -0.02816 0.00000 0.08290 20 A4 -0.00912 -0.02829 0.00000 0.08687 21 A5 0.01569 0.01374 0.00004 0.09804 22 A6 -0.01730 -0.00546 -0.00095 0.10495 23 A7 -0.00011 -0.01201 -0.00034 0.12014 24 A8 0.00616 -0.00719 -0.00013 0.14938 25 A9 -0.00601 0.01649 0.00000 0.14955 26 A10 -0.11915 -0.10507 0.00000 0.15972 27 A11 0.01842 0.03381 0.00000 0.19288 28 A12 0.03261 0.02120 0.00007 0.32478 29 A13 0.00909 0.00634 0.00013 0.34419 30 A14 -0.01564 -0.03736 0.00000 0.34437 31 A15 0.01737 0.01712 0.00000 0.34437 32 A16 -0.11915 -0.10507 -0.00001 0.34439 33 A17 -0.01564 -0.03736 0.00000 0.34441 34 A18 0.00909 0.00634 0.00000 0.34441 35 A19 0.03261 0.02120 0.00016 0.34455 36 A20 0.01842 0.03381 -0.00006 0.34561 37 A21 0.01737 0.01712 0.00000 0.34597 38 A22 -0.00011 -0.01201 0.00017 0.36142 39 A23 -0.00601 0.01649 0.00000 0.38587 40 A24 0.00616 -0.00719 0.00032 0.39889 41 A25 0.11907 0.11598 0.00000 0.40649 42 A26 0.01569 0.01374 0.00052 0.58267 43 A27 -0.00912 -0.02829 0.000001000.00000 44 A28 -0.03225 -0.02816 0.000001000.00000 45 A29 -0.01845 -0.02121 0.000001000.00000 46 A30 -0.01730 -0.00546 0.000001000.00000 47 D1 0.06001 0.05087 0.000001000.00000 48 D2 0.06116 0.05533 0.000001000.00000 49 D3 0.12371 0.08713 0.000001000.00000 50 D4 0.12485 0.09159 0.000001000.00000 51 D5 -0.01892 -0.02529 0.000001000.00000 52 D6 -0.01778 -0.02083 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.00878 0.00560 0.000001000.00000 55 D9 0.02403 0.01148 0.000001000.00000 56 D10 -0.02403 -0.01148 0.000001000.00000 57 D11 -0.01525 -0.00587 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.00878 -0.00560 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01525 0.00587 0.000001000.00000 62 D16 0.05970 0.06022 0.000001000.00000 63 D17 0.12333 0.10993 0.000001000.00000 64 D18 -0.01916 -0.03993 0.000001000.00000 65 D19 0.06106 0.05089 0.000001000.00000 66 D20 0.12468 0.10061 0.000001000.00000 67 D21 -0.01780 -0.04925 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00860 -0.00729 0.000001000.00000 70 D24 0.02396 0.00242 0.000001000.00000 71 D25 -0.02396 -0.00242 0.000001000.00000 72 D26 -0.01535 -0.00971 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.00860 0.00729 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01535 0.00971 0.000001000.00000 77 D31 -0.05970 -0.06022 0.000001000.00000 78 D32 -0.06106 -0.05089 0.000001000.00000 79 D33 0.01916 0.03993 0.000001000.00000 80 D34 0.01780 0.04925 0.000001000.00000 81 D35 -0.12333 -0.10993 0.000001000.00000 82 D36 -0.12468 -0.10061 0.000001000.00000 83 D37 -0.06001 -0.05087 0.000001000.00000 84 D38 0.01892 0.02529 0.000001000.00000 85 D39 -0.12371 -0.08713 0.000001000.00000 86 D40 -0.06116 -0.05533 0.000001000.00000 87 D41 0.01778 0.02083 0.000001000.00000 88 D42 -0.12485 -0.09159 0.000001000.00000 RFO step: Lambda0=5.039929952D-07 Lambda=-4.83455980D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00374192 RMS(Int)= 0.00001392 Iteration 2 RMS(Cart)= 0.00001982 RMS(Int)= 0.00000705 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000705 ClnCor: largest displacement from symmetrization is 8.29D-09 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61070 0.00033 0.00000 -0.00030 -0.00030 2.61040 R2 4.03400 -0.00017 0.00000 0.00795 0.00795 4.04195 R3 2.02947 0.00007 0.00000 -0.00007 -0.00007 2.02940 R4 2.02988 0.00011 0.00000 -0.00001 -0.00001 2.02987 R5 2.61139 0.00010 0.00000 -0.00131 -0.00131 2.61008 R6 2.03418 0.00000 0.00000 -0.00018 -0.00018 2.03400 R7 4.03785 -0.00058 0.00000 0.00798 0.00798 4.04582 R8 2.02957 0.00004 0.00000 -0.00014 -0.00014 2.02943 R9 2.03023 0.00002 0.00000 -0.00025 -0.00025 2.02998 R10 2.61139 0.00010 0.00000 -0.00131 -0.00131 2.61008 R11 2.03023 0.00002 0.00000 -0.00025 -0.00025 2.02998 R12 2.02957 0.00004 0.00000 -0.00014 -0.00014 2.02943 R13 2.61070 0.00033 0.00000 -0.00030 -0.00030 2.61040 R14 2.03418 0.00000 0.00000 -0.00018 -0.00018 2.03400 R15 2.02988 0.00011 0.00000 -0.00001 -0.00001 2.02987 R16 2.02947 0.00007 0.00000 -0.00007 -0.00007 2.02940 A1 1.80927 -0.00022 0.00000 -0.00425 -0.00426 1.80501 A2 2.08672 0.00006 0.00000 0.00109 0.00108 2.08780 A3 2.07358 0.00004 0.00000 0.00097 0.00096 2.07454 A4 1.76580 -0.00002 0.00000 -0.00130 -0.00130 1.76451 A5 1.59564 0.00006 0.00000 -0.00102 -0.00102 1.59462 A6 2.00006 0.00000 0.00000 0.00145 0.00145 2.00150 A7 2.12358 0.00013 0.00000 0.00095 0.00094 2.12452 A8 2.04932 0.00001 0.00000 0.00014 0.00014 2.04945 A9 2.04957 -0.00008 0.00000 -0.00012 -0.00012 2.04946 A10 1.80845 -0.00011 0.00000 -0.00416 -0.00417 1.80428 A11 2.08605 0.00005 0.00000 0.00177 0.00176 2.08781 A12 2.07321 0.00012 0.00000 0.00179 0.00176 2.07497 A13 1.76552 -0.00009 0.00000 -0.00163 -0.00162 1.76390 A14 1.59975 -0.00018 0.00000 -0.00508 -0.00507 1.59468 A15 1.99965 0.00003 0.00000 0.00212 0.00210 2.00175 A16 1.80845 -0.00011 0.00000 -0.00416 -0.00417 1.80428 A17 1.59975 -0.00018 0.00000 -0.00508 -0.00507 1.59468 A18 1.76552 -0.00009 0.00000 -0.00163 -0.00162 1.76390 A19 2.07321 0.00012 0.00000 0.00179 0.00176 2.07497 A20 2.08605 0.00005 0.00000 0.00177 0.00176 2.08781 A21 1.99965 0.00003 0.00000 0.00212 0.00210 2.00175 A22 2.12358 0.00013 0.00000 0.00095 0.00094 2.12452 A23 2.04957 -0.00008 0.00000 -0.00012 -0.00012 2.04946 A24 2.04932 0.00001 0.00000 0.00014 0.00014 2.04945 A25 1.80927 -0.00022 0.00000 -0.00425 -0.00426 1.80501 A26 1.59564 0.00006 0.00000 -0.00102 -0.00102 1.59462 A27 1.76580 -0.00002 0.00000 -0.00130 -0.00130 1.76451 A28 2.07358 0.00004 0.00000 0.00097 0.00096 2.07454 A29 2.08672 0.00006 0.00000 0.00109 0.00108 2.08780 A30 2.00006 0.00000 0.00000 0.00145 0.00145 2.00150 D1 1.12114 0.00025 0.00000 0.00831 0.00830 1.12945 D2 -1.64360 0.00007 0.00000 0.00546 0.00546 -1.63814 D3 3.06787 0.00010 0.00000 0.00421 0.00421 3.07208 D4 0.30312 -0.00008 0.00000 0.00137 0.00136 0.30448 D5 -0.61325 0.00029 0.00000 0.01174 0.01174 -0.60151 D6 2.90519 0.00012 0.00000 0.00889 0.00890 2.91409 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09682 -0.00002 0.00000 0.00001 0.00001 -2.09681 D9 2.17188 -0.00003 0.00000 -0.00108 -0.00108 2.17079 D10 -2.17188 0.00003 0.00000 0.00108 0.00108 -2.17079 D11 2.01449 0.00001 0.00000 0.00110 0.00109 2.01559 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09682 0.00002 0.00000 -0.00001 -0.00001 2.09681 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01449 -0.00001 0.00000 -0.00110 -0.00109 -2.01559 D16 -1.12073 -0.00030 0.00000 -0.00835 -0.00835 -1.12908 D17 -3.06620 -0.00013 0.00000 -0.00425 -0.00424 -3.07044 D18 0.61794 -0.00054 0.00000 -0.01628 -0.01628 0.60165 D19 1.64397 -0.00010 0.00000 -0.00545 -0.00545 1.63851 D20 -0.30151 0.00006 0.00000 -0.00135 -0.00135 -0.30285 D21 -2.90055 -0.00034 0.00000 -0.01338 -0.01339 -2.91394 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09751 0.00005 0.00000 -0.00037 -0.00036 2.09714 D24 -2.17068 0.00003 0.00000 0.00042 0.00042 -2.17026 D25 2.17068 -0.00003 0.00000 -0.00042 -0.00042 2.17026 D26 -2.01499 0.00003 0.00000 -0.00079 -0.00078 -2.01578 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09751 -0.00005 0.00000 0.00037 0.00036 -2.09714 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01499 -0.00003 0.00000 0.00079 0.00078 2.01578 D31 1.12073 0.00030 0.00000 0.00835 0.00835 1.12908 D32 -1.64397 0.00010 0.00000 0.00545 0.00545 -1.63851 D33 -0.61794 0.00054 0.00000 0.01628 0.01628 -0.60165 D34 2.90055 0.00034 0.00000 0.01338 0.01339 2.91394 D35 3.06620 0.00013 0.00000 0.00425 0.00424 3.07044 D36 0.30151 -0.00006 0.00000 0.00135 0.00135 0.30285 D37 -1.12114 -0.00025 0.00000 -0.00831 -0.00830 -1.12945 D38 0.61325 -0.00029 0.00000 -0.01174 -0.01174 0.60151 D39 -3.06787 -0.00010 0.00000 -0.00421 -0.00421 -3.07208 D40 1.64360 -0.00007 0.00000 -0.00546 -0.00546 1.63814 D41 -2.90519 -0.00012 0.00000 -0.00889 -0.00890 -2.91409 D42 -0.30312 0.00008 0.00000 -0.00137 -0.00136 -0.30448 Item Value Threshold Converged? Maximum Force 0.000581 0.000450 NO RMS Force 0.000164 0.000300 YES Maximum Displacement 0.018419 0.001800 NO RMS Displacement 0.003742 0.001200 NO Predicted change in Energy=-2.396751D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.251026 -0.489039 -2.501696 2 6 0 0.914544 -0.624488 -1.297718 3 6 0 0.302196 -1.175133 -0.188879 4 6 0 -1.259265 0.219647 0.258478 5 6 0 -1.113053 1.186669 -0.716812 6 6 0 -1.308939 0.904405 -2.054767 7 1 0 0.737556 0.001924 -3.323606 8 1 0 1.770031 0.006641 -1.129387 9 1 0 -0.516613 2.049194 -0.474265 10 1 0 -2.061719 0.188881 -2.328933 11 1 0 -1.123957 1.664727 -2.790283 12 1 0 -0.464428 -1.237905 -2.786556 13 1 0 0.826989 -1.204357 0.747635 14 1 0 -0.410074 -1.966951 -0.329039 15 1 0 -2.008960 -0.538741 0.129041 16 1 0 -1.035098 0.458959 1.281122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381364 0.000000 3 C 2.412979 1.381196 0.000000 4 C 3.225178 2.803525 2.140958 0.000000 5 C 2.802591 2.780088 2.803525 1.381196 0.000000 6 C 2.138907 2.802591 3.225178 2.412979 1.381364 7 H 1.073914 2.127896 3.376612 4.106826 3.409361 8 H 2.106254 1.076345 2.106107 3.338889 3.142429 9 H 3.338019 3.142429 3.338889 2.106107 1.076345 10 H 2.416239 3.253170 3.468207 2.709165 2.120019 11 H 2.571491 3.409361 4.106826 3.376612 2.127896 12 H 1.074160 2.120019 2.709165 3.468207 3.253170 13 H 3.376621 2.127764 1.073928 2.572842 3.409600 14 H 2.709561 2.120179 1.074220 2.418163 3.254208 15 H 3.468542 3.254208 2.418163 1.074220 2.120179 16 H 4.106400 3.409600 2.572842 1.073928 2.127764 6 7 8 9 10 6 C 0.000000 7 H 2.571491 0.000000 8 H 3.338019 2.424999 0.000000 9 H 2.106254 3.725989 3.135275 0.000000 10 H 1.074160 2.976620 4.019258 3.047607 0.000000 11 H 1.073914 2.552367 3.725989 2.424999 1.808414 12 H 2.416239 1.808414 3.047607 4.019258 2.190086 13 H 4.106400 4.247130 2.424677 3.726110 4.444211 14 H 3.468542 3.763104 3.047701 4.020182 3.372702 15 H 2.709561 4.444821 4.020182 3.047701 2.563953 16 H 3.376621 4.955270 3.726110 2.424677 3.762896 11 12 13 14 15 11 H 0.000000 12 H 2.976620 0.000000 13 H 4.955270 3.762896 0.000000 14 H 4.444821 2.563953 1.808619 0.000000 15 H 3.763104 3.372702 2.977971 2.192272 0.000000 16 H 4.247130 4.444211 2.553153 2.977971 1.808619 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.178183 1.206485 1.069453 2 6 0 -0.413314 0.000036 1.390044 3 6 0 0.178183 -1.206493 1.070479 4 6 0 0.178183 -1.206493 -1.070479 5 6 0 -0.413314 0.000036 -1.390044 6 6 0 0.178183 1.206485 -1.069453 7 1 0 -0.340825 2.123646 1.276184 8 1 0 -1.474906 0.000079 1.567638 9 1 0 -1.474906 0.000079 -1.567638 10 1 0 1.249396 1.281774 -1.095043 11 1 0 -0.340825 2.123646 -1.276184 12 1 0 1.249396 1.281774 1.095043 13 1 0 -0.341406 -2.123484 1.276577 14 1 0 1.249427 -1.282178 1.096136 15 1 0 1.249427 -1.282178 -1.096136 16 1 0 -0.341406 -2.123484 -1.276577 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5350212 3.7588631 2.3798324 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8370639263 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.30D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\part1.2\Boat_transopt_changegeo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.974313 0.000000 0.000000 -0.225199 Ang= -26.03 deg. Initial guess 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") 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") Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602802214 A.U. after 10 cycles NFock= 10 Conv=0.84D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000256945 0.000105497 -0.000195332 2 6 0.000141169 0.000105988 0.000277200 3 6 0.000098418 -0.000123620 -0.000030743 4 6 -0.000133127 0.000083208 0.000035594 5 6 0.000176194 0.000074702 0.000267166 6 6 0.000057120 -0.000175043 -0.000285312 7 1 0.000002347 0.000008084 -0.000024201 8 1 0.000042029 0.000010050 0.000001331 9 1 0.000007273 0.000041096 0.000011288 10 1 -0.000107573 0.000008397 0.000010468 11 1 0.000000156 0.000010041 -0.000023573 12 1 0.000018038 -0.000103805 -0.000025519 13 1 -0.000016785 -0.000018591 0.000015393 14 1 -0.000031383 0.000019177 -0.000017236 15 1 0.000014974 -0.000022231 -0.000030518 16 1 -0.000011904 -0.000022951 0.000013994 ------------------------------------------------------------------- Cartesian Forces: Max 0.000285312 RMS 0.000105280 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000307434 RMS 0.000058260 Search for a saddle point. Step number 14 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08935 0.00583 0.01400 0.01513 0.01814 Eigenvalues --- 0.01984 0.04072 0.04607 0.05155 0.05262 Eigenvalues --- 0.06274 0.06377 0.06420 0.06596 0.06762 Eigenvalues --- 0.07849 0.07970 0.08173 0.08282 0.08685 Eigenvalues --- 0.09753 0.10509 0.12000 0.14950 0.14970 Eigenvalues --- 0.15909 0.19260 0.32403 0.34406 0.34437 Eigenvalues --- 0.34437 0.34439 0.34441 0.34441 0.34452 Eigenvalues --- 0.34557 0.34597 0.36040 0.38579 0.39882 Eigenvalues --- 0.40639 0.581371000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 A25 1 0.64881 -0.58151 -0.14325 -0.14325 0.11262 A1 D17 D35 A16 A10 1 0.11262 0.10722 -0.10722 -0.10699 -0.10699 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03513 0.10512 0.00019 -0.08935 2 R2 -0.62059 -0.58151 0.00000 0.00583 3 R3 0.00309 -0.00399 0.00000 0.01400 4 R4 0.00227 0.00216 0.00000 0.01513 5 R5 -0.03511 -0.14325 -0.00004 0.01814 6 R6 0.00001 0.00060 0.00000 0.01984 7 R7 0.62131 0.64881 0.00000 0.04072 8 R8 -0.00306 -0.00451 -0.00012 0.04607 9 R9 -0.00225 0.00112 0.00007 0.05155 10 R10 -0.03511 -0.14325 0.00000 0.05262 11 R11 -0.00225 0.00112 0.00000 0.06274 12 R12 -0.00306 -0.00451 -0.00005 0.06377 13 R13 0.03513 0.10512 0.00000 0.06420 14 R14 0.00001 0.00060 0.00000 0.06596 15 R15 0.00227 0.00216 0.00007 0.06762 16 R16 0.00309 -0.00399 0.00000 0.07849 17 A1 0.11903 0.11262 0.00000 0.07970 18 A2 -0.01810 -0.02015 0.00004 0.08173 19 A3 -0.03178 -0.02878 0.00000 0.08282 20 A4 -0.00915 -0.02979 0.00000 0.08685 21 A5 0.01565 0.01733 0.00003 0.09753 22 A6 -0.01711 -0.00434 0.00003 0.10509 23 A7 -0.00012 -0.01381 -0.00015 0.12000 24 A8 0.00604 -0.00569 -0.00002 0.14950 25 A9 -0.00588 0.01696 0.00000 0.14970 26 A10 -0.11911 -0.10699 0.00000 0.15909 27 A11 0.01796 0.03530 0.00000 0.19260 28 A12 0.03173 0.02134 -0.00019 0.32403 29 A13 0.00923 0.00376 0.00004 0.34406 30 A14 -0.01555 -0.04281 0.00000 0.34437 31 A15 0.01708 0.01892 0.00000 0.34437 32 A16 -0.11911 -0.10699 -0.00001 0.34439 33 A17 -0.01555 -0.04281 0.00000 0.34441 34 A18 0.00923 0.00376 0.00000 0.34441 35 A19 0.03173 0.02134 0.00006 0.34452 36 A20 0.01796 0.03530 0.00000 0.34557 37 A21 0.01708 0.01892 0.00000 0.34597 38 A22 -0.00012 -0.01381 0.00027 0.36040 39 A23 -0.00588 0.01696 0.00000 0.38579 40 A24 0.00604 -0.00569 0.00027 0.39882 41 A25 0.11903 0.11262 0.00000 0.40639 42 A26 0.01565 0.01733 0.00015 0.58137 43 A27 -0.00915 -0.02979 0.000001000.00000 44 A28 -0.03178 -0.02878 0.000001000.00000 45 A29 -0.01810 -0.02015 0.000001000.00000 46 A30 -0.01711 -0.00434 0.000001000.00000 47 D1 0.06017 0.05712 0.000001000.00000 48 D2 0.06127 0.06109 0.000001000.00000 49 D3 0.12383 0.08959 0.000001000.00000 50 D4 0.12493 0.09356 0.000001000.00000 51 D5 -0.01897 -0.02118 0.000001000.00000 52 D6 -0.01787 -0.01721 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.00879 0.00625 0.000001000.00000 55 D9 0.02387 0.01031 0.000001000.00000 56 D10 -0.02387 -0.01031 0.000001000.00000 57 D11 -0.01508 -0.00406 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.00879 -0.00625 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01508 0.00406 0.000001000.00000 62 D16 0.05984 0.05356 0.000001000.00000 63 D17 0.12347 0.10722 0.000001000.00000 64 D18 -0.01931 -0.05418 0.000001000.00000 65 D19 0.06117 0.04498 0.000001000.00000 66 D20 0.12480 0.09864 0.000001000.00000 67 D21 -0.01798 -0.06276 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00879 -0.00789 0.000001000.00000 70 D24 0.02387 0.00221 0.000001000.00000 71 D25 -0.02387 -0.00221 0.000001000.00000 72 D26 -0.01508 -0.01010 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.00879 0.00789 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01508 0.01010 0.000001000.00000 77 D31 -0.05984 -0.05356 0.000001000.00000 78 D32 -0.06117 -0.04498 0.000001000.00000 79 D33 0.01931 0.05418 0.000001000.00000 80 D34 0.01798 0.06276 0.000001000.00000 81 D35 -0.12347 -0.10722 0.000001000.00000 82 D36 -0.12480 -0.09864 0.000001000.00000 83 D37 -0.06017 -0.05712 0.000001000.00000 84 D38 0.01897 0.02118 0.000001000.00000 85 D39 -0.12383 -0.08959 0.000001000.00000 86 D40 -0.06127 -0.06109 0.000001000.00000 87 D41 0.01787 0.01721 0.000001000.00000 88 D42 -0.12493 -0.09356 0.000001000.00000 RFO step: Lambda0=4.026456976D-07 Lambda=-1.34739793D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00068035 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000008 ClnCor: largest displacement from symmetrization is 1.05D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61040 0.00031 0.00000 0.00052 0.00052 2.61092 R2 4.04195 -0.00009 0.00000 0.00154 0.00154 4.04349 R3 2.02940 0.00002 0.00000 0.00009 0.00009 2.02949 R4 2.02987 0.00007 0.00000 0.00018 0.00018 2.03005 R5 2.61008 0.00002 0.00000 0.00043 0.00043 2.61052 R6 2.03400 0.00004 0.00000 0.00009 0.00009 2.03409 R7 4.04582 0.00009 0.00000 -0.00134 -0.00134 4.04449 R8 2.02943 0.00001 0.00000 0.00004 0.00004 2.02947 R9 2.02998 0.00001 0.00000 0.00000 0.00000 2.02999 R10 2.61008 0.00002 0.00000 0.00043 0.00043 2.61052 R11 2.02998 0.00001 0.00000 0.00000 0.00000 2.02999 R12 2.02943 0.00001 0.00000 0.00004 0.00004 2.02947 R13 2.61040 0.00031 0.00000 0.00052 0.00052 2.61092 R14 2.03400 0.00004 0.00000 0.00009 0.00009 2.03409 R15 2.02987 0.00007 0.00000 0.00018 0.00018 2.03005 R16 2.02940 0.00002 0.00000 0.00009 0.00009 2.02949 A1 1.80501 0.00000 0.00000 -0.00058 -0.00058 1.80443 A2 2.08780 0.00001 0.00000 0.00006 0.00006 2.08786 A3 2.07454 -0.00003 0.00000 -0.00018 -0.00018 2.07436 A4 1.76451 -0.00003 0.00000 -0.00005 -0.00005 1.76446 A5 1.59462 0.00007 0.00000 0.00114 0.00114 1.59576 A6 2.00150 0.00000 0.00000 -0.00011 -0.00011 2.00140 A7 2.12452 -0.00010 0.00000 -0.00035 -0.00035 2.12417 A8 2.04945 0.00006 0.00000 0.00027 0.00027 2.04972 A9 2.04946 0.00005 0.00000 0.00019 0.00019 2.04964 A10 1.80428 0.00000 0.00000 -0.00001 -0.00001 1.80427 A11 2.08781 0.00003 0.00000 0.00028 0.00028 2.08809 A12 2.07497 -0.00002 0.00000 -0.00028 -0.00028 2.07469 A13 1.76390 -0.00003 0.00000 0.00016 0.00016 1.76406 A14 1.59468 0.00001 0.00000 0.00008 0.00008 1.59476 A15 2.00175 0.00000 0.00000 -0.00013 -0.00013 2.00162 A16 1.80428 0.00000 0.00000 -0.00001 -0.00001 1.80427 A17 1.59468 0.00001 0.00000 0.00008 0.00008 1.59476 A18 1.76390 -0.00003 0.00000 0.00016 0.00016 1.76406 A19 2.07497 -0.00002 0.00000 -0.00028 -0.00028 2.07469 A20 2.08781 0.00003 0.00000 0.00028 0.00028 2.08809 A21 2.00175 0.00000 0.00000 -0.00013 -0.00013 2.00162 A22 2.12452 -0.00010 0.00000 -0.00035 -0.00035 2.12417 A23 2.04946 0.00005 0.00000 0.00019 0.00019 2.04964 A24 2.04945 0.00006 0.00000 0.00027 0.00027 2.04972 A25 1.80501 0.00000 0.00000 -0.00058 -0.00058 1.80443 A26 1.59462 0.00007 0.00000 0.00114 0.00114 1.59576 A27 1.76451 -0.00003 0.00000 -0.00005 -0.00005 1.76446 A28 2.07454 -0.00003 0.00000 -0.00018 -0.00018 2.07436 A29 2.08780 0.00001 0.00000 0.00006 0.00006 2.08786 A30 2.00150 0.00000 0.00000 -0.00011 -0.00011 2.00140 D1 1.12945 0.00006 0.00000 0.00066 0.00066 1.13011 D2 -1.63814 0.00002 0.00000 0.00030 0.00030 -1.63784 D3 3.07208 0.00003 0.00000 0.00022 0.00022 3.07229 D4 0.30448 0.00000 0.00000 -0.00015 -0.00015 0.30434 D5 -0.60151 -0.00002 0.00000 -0.00029 -0.00029 -0.60179 D6 2.91409 -0.00006 0.00000 -0.00065 -0.00065 2.91344 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09681 0.00001 0.00000 -0.00005 -0.00005 -2.09685 D9 2.17079 0.00000 0.00000 -0.00019 -0.00019 2.17060 D10 -2.17079 0.00000 0.00000 0.00019 0.00019 -2.17060 D11 2.01559 0.00001 0.00000 0.00014 0.00014 2.01573 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09681 -0.00001 0.00000 0.00005 0.00005 2.09685 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01559 -0.00001 0.00000 -0.00014 -0.00014 -2.01573 D16 -1.12908 -0.00005 0.00000 -0.00095 -0.00095 -1.13003 D17 -3.07044 -0.00003 0.00000 -0.00128 -0.00128 -3.07173 D18 0.60165 -0.00005 0.00000 -0.00096 -0.00096 0.60069 D19 1.63851 -0.00002 0.00000 -0.00057 -0.00057 1.63794 D20 -0.30285 0.00001 0.00000 -0.00090 -0.00090 -0.30375 D21 -2.91394 -0.00002 0.00000 -0.00058 -0.00058 -2.91452 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09714 -0.00001 0.00000 -0.00027 -0.00027 2.09687 D24 -2.17026 -0.00002 0.00000 -0.00037 -0.00037 -2.17063 D25 2.17026 0.00002 0.00000 0.00037 0.00037 2.17063 D26 -2.01578 0.00000 0.00000 0.00010 0.00010 -2.01568 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09714 0.00001 0.00000 0.00027 0.00027 -2.09687 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01578 0.00000 0.00000 -0.00010 -0.00010 2.01568 D31 1.12908 0.00005 0.00000 0.00095 0.00095 1.13003 D32 -1.63851 0.00002 0.00000 0.00057 0.00057 -1.63794 D33 -0.60165 0.00005 0.00000 0.00096 0.00096 -0.60069 D34 2.91394 0.00002 0.00000 0.00058 0.00058 2.91452 D35 3.07044 0.00003 0.00000 0.00128 0.00128 3.07173 D36 0.30285 -0.00001 0.00000 0.00090 0.00090 0.30375 D37 -1.12945 -0.00006 0.00000 -0.00066 -0.00066 -1.13011 D38 0.60151 0.00002 0.00000 0.00029 0.00029 0.60179 D39 -3.07208 -0.00003 0.00000 -0.00022 -0.00022 -3.07229 D40 1.63814 -0.00002 0.00000 -0.00030 -0.00030 1.63784 D41 -2.91409 0.00006 0.00000 0.00065 0.00065 -2.91344 D42 -0.30448 0.00000 0.00000 0.00015 0.00015 -0.30434 Item Value Threshold Converged? Maximum Force 0.000307 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.002593 0.001800 NO RMS Displacement 0.000680 0.001200 YES Predicted change in Energy=-4.723375D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.251199 -0.489397 -2.501925 2 6 0 0.914672 -0.623938 -1.297504 3 6 0 0.302001 -1.174866 -0.188697 4 6 0 -1.258943 0.219453 0.258512 5 6 0 -1.112472 1.186816 -0.716728 6 6 0 -1.309360 0.904578 -2.054825 7 1 0 0.737574 0.001521 -3.324014 8 1 0 1.769890 0.007606 -1.129053 9 1 0 -0.515585 2.049114 -0.474266 10 1 0 -2.063091 0.189679 -2.328385 11 1 0 -1.124466 1.664795 -2.790540 12 1 0 -0.463414 -1.239238 -2.786691 13 1 0 0.826520 -1.204711 0.747974 14 1 0 -0.410249 -1.966601 -0.329437 15 1 0 -2.008738 -0.538746 0.128529 16 1 0 -1.035301 0.458367 1.281384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381639 0.000000 3 C 2.413187 1.381426 0.000000 4 C 3.225369 2.803051 2.140249 0.000000 5 C 2.802894 2.779468 2.803051 1.381426 0.000000 6 C 2.139721 2.802894 3.225369 2.413187 1.381639 7 H 1.073961 2.128216 3.376954 4.107075 3.409624 8 H 2.106706 1.076393 2.106468 3.338270 3.141427 9 H 3.338172 3.141427 3.338270 2.106468 1.076393 10 H 2.418098 3.254498 3.468993 2.709165 2.120234 11 H 2.572215 3.409624 4.107075 3.376954 2.128216 12 H 1.074256 2.120234 2.709165 3.468993 3.254498 13 H 3.377056 2.128156 1.073947 2.572347 3.409464 14 H 2.709124 2.120216 1.074222 2.417602 3.253790 15 H 3.468290 3.253790 2.417602 1.074222 2.120216 16 H 4.106917 3.409464 2.572347 1.073947 2.128156 6 7 8 9 10 6 C 0.000000 7 H 2.572215 0.000000 8 H 3.338172 2.425606 0.000000 9 H 2.106706 3.726139 3.133672 0.000000 10 H 1.074256 2.978323 4.020360 3.047955 0.000000 11 H 1.073961 2.553090 3.726139 2.425606 1.808472 12 H 2.418098 1.808472 3.047955 4.020360 2.193357 13 H 4.106917 4.247821 2.425467 3.725922 4.445015 14 H 3.468290 3.762778 3.047932 4.019707 3.373014 15 H 2.709124 4.444567 4.019707 3.047932 2.563198 16 H 3.377056 4.955955 3.725922 2.425467 3.762842 11 12 13 14 15 11 H 0.000000 12 H 2.978323 0.000000 13 H 4.955955 3.762842 0.000000 14 H 4.444567 2.563198 1.808560 0.000000 15 H 3.762778 3.373014 2.977567 2.191727 0.000000 16 H 4.247821 4.445015 2.552789 2.977567 1.808560 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.178320 1.206626 1.069861 2 6 0 -0.413736 -0.000055 1.389734 3 6 0 0.178320 -1.206561 1.070125 4 6 0 0.178320 -1.206561 -1.070125 5 6 0 -0.413736 -0.000055 -1.389734 6 6 0 0.178320 1.206626 -1.069861 7 1 0 -0.340618 2.123891 1.276545 8 1 0 -1.475460 -0.000121 1.566836 9 1 0 -1.475460 -0.000121 -1.566836 10 1 0 1.249617 1.281650 -1.096679 11 1 0 -0.340618 2.123891 -1.276545 12 1 0 1.249617 1.281650 1.096679 13 1 0 -0.340572 -2.123930 1.276395 14 1 0 1.249613 -1.281548 1.095864 15 1 0 1.249613 -1.281548 -1.095864 16 1 0 -0.340572 -2.123930 -1.276395 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5338539 3.7589046 2.3798552 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8204618036 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.31D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\part1.2\Boat_transopt_changegeo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000035 Ang= 0.00 deg. Initial guess 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") 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") Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602802401 A.U. after 10 cycles NFock= 10 Conv=0.13D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000052875 0.000035375 0.000070034 2 6 -0.000015848 -0.000023406 0.000062919 3 6 0.000111658 -0.000020983 -0.000124999 4 6 -0.000065166 0.000136966 -0.000074339 5 6 -0.000002053 -0.000035728 0.000058967 6 6 0.000058337 -0.000063965 0.000038172 7 1 -0.000012839 0.000015117 0.000018306 8 1 -0.000003987 -0.000010217 -0.000010899 9 1 -0.000012776 -0.000002366 -0.000008381 10 1 0.000014507 -0.000027840 0.000008947 11 1 0.000020765 -0.000014899 0.000008679 12 1 -0.000024655 0.000007141 0.000020167 13 1 -0.000006014 0.000013553 -0.000008821 14 1 -0.000004286 -0.000008680 -0.000024174 15 1 -0.000015343 0.000001197 -0.000021006 16 1 0.000010575 -0.000001264 -0.000013573 ------------------------------------------------------------------- Cartesian Forces: Max 0.000136966 RMS 0.000043422 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000142676 RMS 0.000034977 Search for a saddle point. Step number 15 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06878 0.00584 0.01209 0.01401 0.01615 Eigenvalues --- 0.01984 0.04073 0.04105 0.05210 0.05263 Eigenvalues --- 0.06273 0.06422 0.06597 0.06675 0.07082 Eigenvalues --- 0.07849 0.07988 0.08279 0.08459 0.08682 Eigenvalues --- 0.09739 0.10583 0.11728 0.14971 0.14991 Eigenvalues --- 0.15905 0.19256 0.32287 0.34411 0.34437 Eigenvalues --- 0.34437 0.34439 0.34441 0.34441 0.34456 Eigenvalues --- 0.34573 0.34597 0.36105 0.38578 0.39706 Eigenvalues --- 0.40637 0.603851000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R1 1 0.64032 -0.53840 -0.12579 -0.12579 0.12109 R13 A16 A10 D21 D34 1 0.12109 -0.11885 -0.11885 -0.11851 0.11851 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03513 0.12109 0.00015 -0.06878 2 R2 -0.62084 -0.53840 0.00000 0.00584 3 R3 0.00308 -0.00078 -0.00001 0.01209 4 R4 0.00226 0.00510 0.00000 0.01401 5 R5 -0.03512 -0.12579 0.00001 0.01615 6 R6 0.00000 0.00366 0.00000 0.01984 7 R7 0.62106 0.64032 0.00000 0.04073 8 R8 -0.00307 -0.00265 0.00000 0.04105 9 R9 -0.00226 -0.00038 -0.00001 0.05210 10 R10 -0.03512 -0.12579 0.00000 0.05263 11 R11 -0.00226 -0.00038 0.00000 0.06273 12 R12 -0.00307 -0.00265 0.00000 0.06422 13 R13 0.03513 0.12109 0.00000 0.06597 14 R14 0.00000 0.00366 0.00002 0.06675 15 R15 0.00226 0.00510 -0.00006 0.07082 16 R16 0.00308 -0.00078 0.00000 0.07849 17 A1 0.11903 0.09070 0.00002 0.07988 18 A2 -0.01807 -0.02366 0.00000 0.08279 19 A3 -0.03184 -0.03767 -0.00006 0.08459 20 A4 -0.00918 -0.02032 0.00000 0.08682 21 A5 0.01567 0.07633 0.00000 0.09739 22 A6 -0.01713 -0.01431 -0.00003 0.10583 23 A7 -0.00004 -0.01276 -0.00002 0.11728 24 A8 0.00596 -0.00265 0.00000 0.14971 25 A9 -0.00592 0.01379 -0.00002 0.14991 26 A10 -0.11905 -0.11885 0.00000 0.15905 27 A11 0.01799 0.04843 0.00000 0.19256 28 A12 0.03173 0.01850 -0.00002 0.32287 29 A13 0.00923 0.01150 -0.00001 0.34411 30 A14 -0.01563 -0.05450 0.00000 0.34437 31 A15 0.01709 0.01607 0.00000 0.34437 32 A16 -0.11905 -0.11885 0.00000 0.34439 33 A17 -0.01563 -0.05450 0.00000 0.34441 34 A18 0.00923 0.01150 0.00000 0.34441 35 A19 0.03173 0.01850 0.00000 0.34456 36 A20 0.01799 0.04843 -0.00003 0.34573 37 A21 0.01709 0.01607 0.00000 0.34597 38 A22 -0.00004 -0.01275 -0.00002 0.36105 39 A23 -0.00592 0.01379 0.00000 0.38578 40 A24 0.00596 -0.00265 -0.00004 0.39706 41 A25 0.11903 0.09070 0.00000 0.40637 42 A26 0.01567 0.07633 -0.00027 0.60385 43 A27 -0.00918 -0.02032 0.000001000.00000 44 A28 -0.03184 -0.03767 0.000001000.00000 45 A29 -0.01807 -0.02366 0.000001000.00000 46 A30 -0.01713 -0.01431 0.000001000.00000 47 D1 0.06009 0.08940 0.000001000.00000 48 D2 0.06127 0.09124 0.000001000.00000 49 D3 0.12371 0.11657 0.000001000.00000 50 D4 0.12488 0.11841 0.000001000.00000 51 D5 -0.01905 -0.04300 0.000001000.00000 52 D6 -0.01788 -0.04116 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.00874 0.00197 0.000001000.00000 55 D9 0.02384 0.00162 0.000001000.00000 56 D10 -0.02384 -0.00162 0.000001000.00000 57 D11 -0.01510 0.00035 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.00874 -0.00197 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01510 -0.00035 0.000001000.00000 62 D16 0.05999 0.01629 0.000001000.00000 63 D17 0.12362 0.06245 0.000001000.00000 64 D18 -0.01917 -0.11332 0.000001000.00000 65 D19 0.06124 0.01111 0.000001000.00000 66 D20 0.12486 0.05726 0.000001000.00000 67 D21 -0.01793 -0.11851 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00878 -0.01619 0.000001000.00000 70 D24 0.02385 -0.01076 0.000001000.00000 71 D25 -0.02385 0.01076 0.000001000.00000 72 D26 -0.01507 -0.00543 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.00878 0.01619 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01507 0.00543 0.000001000.00000 77 D31 -0.05999 -0.01629 0.000001000.00000 78 D32 -0.06124 -0.01111 0.000001000.00000 79 D33 0.01917 0.11332 0.000001000.00000 80 D34 0.01793 0.11851 0.000001000.00000 81 D35 -0.12362 -0.06245 0.000001000.00000 82 D36 -0.12486 -0.05726 0.000001000.00000 83 D37 -0.06009 -0.08940 0.000001000.00000 84 D38 0.01905 0.04300 0.000001000.00000 85 D39 -0.12371 -0.11657 0.000001000.00000 86 D40 -0.06127 -0.09124 0.000001000.00000 87 D41 0.01788 0.04116 0.000001000.00000 88 D42 -0.12488 -0.11841 0.000001000.00000 RFO step: Lambda0=3.103158087D-07 Lambda=-2.60666344D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00022415 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000004 ClnCor: largest displacement from symmetrization is 1.32D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61092 -0.00007 0.00000 -0.00034 -0.00034 2.61058 R2 4.04349 -0.00011 0.00000 0.00068 0.00068 4.04417 R3 2.02949 -0.00001 0.00000 -0.00002 -0.00002 2.02947 R4 2.03005 0.00001 0.00000 -0.00002 -0.00002 2.03003 R5 2.61052 -0.00014 0.00000 0.00006 0.00006 2.61057 R6 2.03409 -0.00001 0.00000 -0.00004 -0.00004 2.03404 R7 4.04449 0.00010 0.00000 -0.00114 -0.00114 4.04334 R8 2.02947 -0.00001 0.00000 -0.00001 -0.00001 2.02945 R9 2.02999 0.00001 0.00000 0.00001 0.00001 2.03000 R10 2.61052 -0.00014 0.00000 0.00006 0.00006 2.61057 R11 2.02999 0.00001 0.00000 0.00001 0.00001 2.03000 R12 2.02947 -0.00001 0.00000 -0.00001 -0.00001 2.02945 R13 2.61092 -0.00007 0.00000 -0.00034 -0.00034 2.61058 R14 2.03409 -0.00001 0.00000 -0.00004 -0.00004 2.03404 R15 2.03005 0.00001 0.00000 -0.00002 -0.00002 2.03003 R16 2.02949 -0.00001 0.00000 -0.00002 -0.00002 2.02947 A1 1.80443 0.00004 0.00000 -0.00005 -0.00005 1.80438 A2 2.08786 0.00000 0.00000 0.00008 0.00008 2.08793 A3 2.07436 0.00000 0.00000 0.00014 0.00014 2.07450 A4 1.76446 -0.00003 0.00000 -0.00021 -0.00021 1.76424 A5 1.59576 -0.00002 0.00000 -0.00052 -0.00052 1.59524 A6 2.00140 0.00001 0.00000 0.00018 0.00018 2.00157 A7 2.12417 -0.00009 0.00000 -0.00007 -0.00007 2.12410 A8 2.04972 0.00003 0.00000 0.00002 0.00002 2.04974 A9 2.04964 0.00005 0.00000 0.00009 0.00009 2.04973 A10 1.80427 0.00001 0.00000 0.00027 0.00027 1.80455 A11 2.08809 0.00000 0.00000 -0.00012 -0.00012 2.08797 A12 2.07469 -0.00001 0.00000 -0.00014 -0.00014 2.07455 A13 1.76406 0.00000 0.00000 0.00003 0.00003 1.76410 A14 1.59476 0.00000 0.00000 0.00026 0.00026 1.59502 A15 2.00162 0.00001 0.00000 -0.00003 -0.00003 2.00159 A16 1.80427 0.00001 0.00000 0.00027 0.00027 1.80455 A17 1.59476 0.00000 0.00000 0.00026 0.00026 1.59502 A18 1.76406 0.00000 0.00000 0.00003 0.00003 1.76410 A19 2.07469 -0.00001 0.00000 -0.00014 -0.00014 2.07455 A20 2.08809 0.00000 0.00000 -0.00012 -0.00012 2.08797 A21 2.00162 0.00001 0.00000 -0.00003 -0.00003 2.00159 A22 2.12417 -0.00009 0.00000 -0.00007 -0.00007 2.12410 A23 2.04964 0.00005 0.00000 0.00009 0.00009 2.04973 A24 2.04972 0.00003 0.00000 0.00002 0.00002 2.04974 A25 1.80443 0.00004 0.00000 -0.00005 -0.00005 1.80438 A26 1.59576 -0.00002 0.00000 -0.00052 -0.00052 1.59524 A27 1.76446 -0.00003 0.00000 -0.00021 -0.00021 1.76424 A28 2.07436 0.00000 0.00000 0.00014 0.00014 2.07450 A29 2.08786 0.00000 0.00000 0.00008 0.00008 2.08793 A30 2.00140 0.00001 0.00000 0.00018 0.00018 2.00157 D1 1.13011 0.00001 0.00000 -0.00027 -0.00027 1.12984 D2 -1.63784 0.00001 0.00000 -0.00042 -0.00042 -1.63826 D3 3.07229 0.00000 0.00000 -0.00054 -0.00054 3.07176 D4 0.30434 -0.00001 0.00000 -0.00068 -0.00068 0.30366 D5 -0.60179 0.00001 0.00000 0.00033 0.00033 -0.60147 D6 2.91344 0.00001 0.00000 0.00018 0.00018 2.91362 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09685 0.00000 0.00000 0.00001 0.00001 -2.09684 D9 2.17060 0.00000 0.00000 -0.00002 -0.00002 2.17058 D10 -2.17060 0.00000 0.00000 0.00002 0.00002 -2.17058 D11 2.01573 0.00000 0.00000 0.00004 0.00004 2.01577 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09685 0.00000 0.00000 -0.00001 -0.00001 2.09684 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01573 0.00000 0.00000 -0.00004 -0.00004 -2.01577 D16 -1.13003 0.00001 0.00000 0.00011 0.00011 -1.12992 D17 -3.07173 0.00001 0.00000 -0.00007 -0.00007 -3.07179 D18 0.60069 0.00001 0.00000 0.00054 0.00054 0.60124 D19 1.63794 0.00001 0.00000 0.00024 0.00024 1.63818 D20 -0.30375 0.00000 0.00000 0.00006 0.00006 -0.30369 D21 -2.91452 0.00000 0.00000 0.00067 0.00067 -2.91385 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09687 -0.00001 0.00000 -0.00002 -0.00002 2.09685 D24 -2.17063 0.00000 0.00000 0.00001 0.00001 -2.17062 D25 2.17063 0.00000 0.00000 -0.00001 -0.00001 2.17062 D26 -2.01568 -0.00001 0.00000 -0.00003 -0.00003 -2.01571 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09687 0.00001 0.00000 0.00002 0.00002 -2.09685 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01568 0.00001 0.00000 0.00003 0.00003 2.01571 D31 1.13003 -0.00001 0.00000 -0.00011 -0.00011 1.12992 D32 -1.63794 -0.00001 0.00000 -0.00024 -0.00024 -1.63818 D33 -0.60069 -0.00001 0.00000 -0.00054 -0.00054 -0.60124 D34 2.91452 0.00000 0.00000 -0.00067 -0.00067 2.91385 D35 3.07173 -0.00001 0.00000 0.00007 0.00007 3.07179 D36 0.30375 0.00000 0.00000 -0.00006 -0.00006 0.30369 D37 -1.13011 -0.00001 0.00000 0.00027 0.00027 -1.12984 D38 0.60179 -0.00001 0.00000 -0.00033 -0.00033 0.60147 D39 -3.07229 0.00000 0.00000 0.00054 0.00054 -3.07176 D40 1.63784 -0.00001 0.00000 0.00042 0.00042 1.63826 D41 -2.91344 -0.00001 0.00000 -0.00018 -0.00018 -2.91362 D42 -0.30434 0.00001 0.00000 0.00068 0.00068 -0.30366 Item Value Threshold Converged? Maximum Force 0.000143 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.000765 0.001800 YES RMS Displacement 0.000224 0.001200 YES Predicted change in Energy= 2.482466D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3816 1.3335 1.5042 -DE/DX = -0.0001 ! ! R2 R(1,6) 2.1397 4.0463 1.5482 -DE/DX = -0.0001 ! ! R3 R(1,7) 1.074 1.0868 1.0997 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0743 1.0885 1.098 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3814 1.5042 1.3335 -DE/DX = -0.0001 ! ! R6 R(2,8) 1.0764 1.0919 1.0919 -DE/DX = 0.0 ! ! R7 R(3,4) 2.1402 1.5482 4.0463 -DE/DX = 0.0001 ! ! R8 R(3,13) 1.0739 1.0997 1.0868 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0742 1.098 1.0885 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3814 1.5042 1.3335 -DE/DX = -0.0001 ! ! R11 R(4,15) 1.0742 1.098 1.0885 -DE/DX = 0.0 ! ! R12 R(4,16) 1.0739 1.0997 1.0868 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3816 1.3335 1.5042 -DE/DX = -0.0001 ! ! R14 R(5,9) 1.0764 1.0919 1.0919 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0743 1.0885 1.098 -DE/DX = 0.0 ! ! R16 R(6,11) 1.074 1.0868 1.0997 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.3864 59.8729 112.6708 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.6253 121.8653 109.7727 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.8522 121.659 109.7472 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.0958 121.1429 108.197 -DE/DX = 0.0 ! ! A5 A(6,1,12) 91.4305 90.8076 109.611 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.6716 116.4752 106.6521 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.706 100.0 100.0 -DE/DX = -0.0001 ! ! A8 A(1,2,8) 117.4403 131.6252 128.3676 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.4359 128.3676 131.6252 -DE/DX = 0.0001 ! ! A10 A(2,3,4) 103.3773 112.6708 59.8729 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.6387 109.7727 121.8653 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.8709 109.7472 121.659 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.0734 108.197 121.1429 -DE/DX = 0.0 ! ! A14 A(4,3,14) 91.373 109.611 90.8076 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.6841 106.6521 116.4752 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.3773 112.6708 59.8729 -DE/DX = 0.0 ! ! A17 A(3,4,15) 91.373 109.611 90.8076 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.0734 108.197 121.1429 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.8709 109.7472 121.659 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.6387 109.7727 121.8653 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.6841 106.6521 116.4752 -DE/DX = 0.0 ! ! A22 A(4,5,6) 121.706 100.0 100.0 -DE/DX = -0.0001 ! ! A23 A(4,5,9) 117.4359 128.3676 131.6252 -DE/DX = 0.0001 ! ! A24 A(6,5,9) 117.4403 131.6252 128.3676 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.3864 59.8729 112.6708 -DE/DX = 0.0 ! ! A26 A(1,6,10) 91.4305 90.8076 109.611 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.0958 121.1429 108.197 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.8522 121.659 109.7472 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.6253 121.8653 109.7727 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.6716 116.4752 106.6521 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.7506 69.5014 118.5996 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -93.8416 -109.5652 -60.5104 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 176.0294 179.5813 -120.75 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 17.4372 0.5148 60.14 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -34.4803 -0.7016 -3.8402 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 166.9275 -179.7682 177.0498 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -120.1408 -126.7781 -122.5163 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.3664 111.2537 121.5491 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.3664 -111.2537 -121.5491 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.4928 121.9682 115.9346 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 120.1408 126.7781 122.5163 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.4928 -121.9682 -115.9346 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -64.746 -118.5996 -69.5014 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -175.9969 120.75 -179.5813 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 34.4172 3.8402 0.7016 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 93.8471 60.5104 109.5652 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -17.4038 -60.14 -0.5148 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -166.9897 -177.0498 179.7682 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) 120.1421 122.5163 126.7781 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) -124.3681 -121.5491 -111.2537 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) 124.3681 121.5491 111.2537 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) -115.4899 -115.9346 -121.9682 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) -120.1421 -122.5163 -126.7781 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) 115.4899 115.9346 121.9682 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 64.746 118.5996 69.5014 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -93.8471 -60.5104 -109.5652 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -34.4172 -3.8402 -0.7016 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 166.9897 177.0498 -179.7682 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 175.9969 -120.75 179.5813 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 17.4038 60.14 0.5148 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -64.7506 -69.5014 -118.5996 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 34.4803 0.7016 3.8402 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -176.0294 -179.5813 120.75 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 93.8416 109.5652 60.5104 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -166.9275 179.7682 -177.0498 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -17.4372 -0.5148 -60.14 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.251199 -0.489397 -2.501925 2 6 0 0.914672 -0.623938 -1.297504 3 6 0 0.302001 -1.174866 -0.188697 4 6 0 -1.258943 0.219453 0.258512 5 6 0 -1.112472 1.186816 -0.716728 6 6 0 -1.309360 0.904578 -2.054825 7 1 0 0.737574 0.001521 -3.324014 8 1 0 1.769890 0.007606 -1.129053 9 1 0 -0.515585 2.049114 -0.474266 10 1 0 -2.063091 0.189679 -2.328385 11 1 0 -1.124466 1.664795 -2.790540 12 1 0 -0.463414 -1.239238 -2.786691 13 1 0 0.826520 -1.204711 0.747974 14 1 0 -0.410249 -1.966601 -0.329437 15 1 0 -2.008738 -0.538746 0.128529 16 1 0 -1.035301 0.458367 1.281384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381639 0.000000 3 C 2.413187 1.381426 0.000000 4 C 3.225369 2.803051 2.140249 0.000000 5 C 2.802894 2.779468 2.803051 1.381426 0.000000 6 C 2.139721 2.802894 3.225369 2.413187 1.381639 7 H 1.073961 2.128216 3.376954 4.107075 3.409624 8 H 2.106706 1.076393 2.106468 3.338270 3.141427 9 H 3.338172 3.141427 3.338270 2.106468 1.076393 10 H 2.418098 3.254498 3.468993 2.709165 2.120234 11 H 2.572215 3.409624 4.107075 3.376954 2.128216 12 H 1.074256 2.120234 2.709165 3.468993 3.254498 13 H 3.377056 2.128156 1.073947 2.572347 3.409464 14 H 2.709124 2.120216 1.074222 2.417602 3.253790 15 H 3.468290 3.253790 2.417602 1.074222 2.120216 16 H 4.106917 3.409464 2.572347 1.073947 2.128156 6 7 8 9 10 6 C 0.000000 7 H 2.572215 0.000000 8 H 3.338172 2.425606 0.000000 9 H 2.106706 3.726139 3.133672 0.000000 10 H 1.074256 2.978323 4.020360 3.047955 0.000000 11 H 1.073961 2.553090 3.726139 2.425606 1.808472 12 H 2.418098 1.808472 3.047955 4.020360 2.193357 13 H 4.106917 4.247821 2.425467 3.725922 4.445015 14 H 3.468290 3.762778 3.047932 4.019707 3.373014 15 H 2.709124 4.444567 4.019707 3.047932 2.563198 16 H 3.377056 4.955955 3.725922 2.425467 3.762842 11 12 13 14 15 11 H 0.000000 12 H 2.978323 0.000000 13 H 4.955955 3.762842 0.000000 14 H 4.444567 2.563198 1.808560 0.000000 15 H 3.762778 3.373014 2.977567 2.191727 0.000000 16 H 4.247821 4.445015 2.552789 2.977567 1.808560 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.178320 1.206626 1.069861 2 6 0 -0.413736 -0.000055 1.389734 3 6 0 0.178320 -1.206561 1.070125 4 6 0 0.178320 -1.206561 -1.070125 5 6 0 -0.413736 -0.000055 -1.389734 6 6 0 0.178320 1.206626 -1.069861 7 1 0 -0.340618 2.123891 1.276545 8 1 0 -1.475460 -0.000121 1.566836 9 1 0 -1.475460 -0.000121 -1.566836 10 1 0 1.249617 1.281650 -1.096679 11 1 0 -0.340618 2.123891 -1.276545 12 1 0 1.249617 1.281650 1.096679 13 1 0 -0.340572 -2.123930 1.276395 14 1 0 1.249613 -1.281548 1.095864 15 1 0 1.249613 -1.281548 -1.095864 16 1 0 -0.340572 -2.123930 -1.276395 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5338539 3.7589046 2.3798552 ********************************************************************** 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") 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") The electronic state is 1-A'. Alpha occ. eigenvalues -- -11.16955 -11.16899 -11.16866 -11.16838 -11.15181 Alpha occ. eigenvalues -- -11.15090 -1.09233 -1.03904 -0.94469 -0.87856 Alpha occ. eigenvalues -- -0.77583 -0.72506 -0.66468 -0.62736 -0.61204 Alpha occ. eigenvalues -- -0.56350 -0.54065 -0.52284 -0.50445 -0.48518 Alpha occ. eigenvalues -- -0.47658 -0.31352 -0.29211 Alpha virt. eigenvalues -- 0.14560 0.17066 0.26437 0.28746 0.30574 Alpha virt. eigenvalues -- 0.31833 0.34070 0.35697 0.37639 0.38689 Alpha virt. eigenvalues -- 0.38920 0.42529 0.43029 0.48103 0.53551 Alpha virt. eigenvalues -- 0.59310 0.63306 0.84092 0.87184 0.96813 Alpha virt. eigenvalues -- 0.96905 0.98633 1.00480 1.01020 1.07033 Alpha virt. eigenvalues -- 1.08303 1.09475 1.12989 1.16176 1.18651 Alpha virt. eigenvalues -- 1.25693 1.25781 1.31737 1.32582 1.32646 Alpha virt. eigenvalues -- 1.36836 1.37297 1.37341 1.40822 1.41328 Alpha virt. eigenvalues -- 1.43863 1.46670 1.47392 1.61230 1.78569 Alpha virt. eigenvalues -- 1.84868 1.86646 1.97392 2.11053 2.63487 Alpha virt. eigenvalues -- 2.69516 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.341927 0.439020 -0.105682 -0.019988 -0.033024 0.081544 2 C 0.439020 5.281914 0.439476 -0.032979 -0.086077 -0.033024 3 C -0.105682 0.439476 5.342078 0.080841 -0.032979 -0.019988 4 C -0.019988 -0.032979 0.080841 5.342078 0.439476 -0.105682 5 C -0.033024 -0.086077 -0.032979 0.439476 5.281914 0.439020 6 C 0.081544 -0.033024 -0.019988 -0.105682 0.439020 5.341927 7 H 0.392440 -0.044231 0.003245 0.000120 0.000418 -0.009498 8 H -0.043485 0.407757 -0.043509 0.000473 -0.000292 0.000477 9 H 0.000477 -0.000292 0.000473 -0.043509 0.407757 -0.043485 10 H -0.016274 -0.000075 0.000332 0.000907 -0.054274 0.395143 11 H -0.009498 0.000418 0.000120 0.003245 -0.044231 0.392440 12 H 0.395143 -0.054274 0.000907 0.000332 -0.000075 -0.016274 13 H 0.003242 -0.044230 0.392457 -0.009470 0.000417 0.000120 14 H 0.000910 -0.054270 0.395178 -0.016280 -0.000077 0.000332 15 H 0.000332 -0.000077 -0.016280 0.395178 -0.054270 0.000910 16 H 0.000120 0.000417 -0.009470 0.392457 -0.044230 0.003242 7 8 9 10 11 12 1 C 0.392440 -0.043485 0.000477 -0.016274 -0.009498 0.395143 2 C -0.044231 0.407757 -0.000292 -0.000075 0.000418 -0.054274 3 C 0.003245 -0.043509 0.000473 0.000332 0.000120 0.000907 4 C 0.000120 0.000473 -0.043509 0.000907 0.003245 0.000332 5 C 0.000418 -0.000292 0.407757 -0.054274 -0.044231 -0.000075 6 C -0.009498 0.000477 -0.043485 0.395143 0.392440 -0.016274 7 H 0.468401 -0.002373 -0.000007 0.000226 -0.000081 -0.023503 8 H -0.002373 0.469828 0.000042 -0.000006 -0.000007 0.002374 9 H -0.000007 0.000042 0.469828 0.002374 -0.002373 -0.000006 10 H 0.000226 -0.000006 0.002374 0.477462 -0.023503 -0.001570 11 H -0.000081 -0.000007 -0.002373 -0.023503 0.468401 0.000226 12 H -0.023503 0.002374 -0.000006 -0.001570 0.000226 0.477462 13 H -0.000059 -0.002371 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002374 -0.000006 -0.000069 -0.000004 0.001742 15 H -0.000004 -0.000006 0.002374 0.001742 -0.000029 -0.000069 16 H -0.000001 -0.000007 -0.002371 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003242 0.000910 0.000332 0.000120 2 C -0.044230 -0.054270 -0.000077 0.000417 3 C 0.392457 0.395178 -0.016280 -0.009470 4 C -0.009470 -0.016280 0.395178 0.392457 5 C 0.000417 -0.000077 -0.054270 -0.044230 6 C 0.000120 0.000332 0.000910 0.003242 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002371 0.002374 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002374 -0.002371 10 H -0.000004 -0.000069 0.001742 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001742 -0.000069 -0.000004 13 H 0.468325 -0.023494 0.000226 -0.000082 14 H -0.023494 0.477410 -0.001576 0.000226 15 H 0.000226 -0.001576 0.477410 -0.023494 16 H -0.000082 0.000226 -0.023494 0.468325 Mulliken charges: 1 1 C -0.427205 2 C -0.219473 3 C -0.427200 4 C -0.427200 5 C -0.219473 6 C -0.427205 7 H 0.214936 8 H 0.208732 9 H 0.208732 10 H 0.217618 11 H 0.214936 12 H 0.217618 13 H 0.214959 14 H 0.217634 15 H 0.217634 16 H 0.214959 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005348 2 C -0.010741 3 C 0.005393 4 C 0.005393 5 C -0.010741 6 C 0.005348 Electronic spatial extent (au): = 587.8565 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1586 Y= -0.0006 Z= 0.0000 Tot= 0.1586 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.1445 YY= -35.7130 ZZ= -44.8227 XY= -0.0005 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.7489 YY= 3.1804 ZZ= -5.9293 XY= -0.0005 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.4142 YYY= -0.0089 ZZZ= 0.0000 XYY= -1.4177 XXY= -0.0015 XXZ= 0.0000 XZZ= -2.2451 YZZ= 0.0086 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -89.1340 YYYY= -307.8710 ZZZZ= -435.1873 XXXY= -0.0031 XXXZ= 0.0000 YYYX= -0.0020 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -68.2372 XXZZ= -75.9991 YYZZ= -116.4752 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0042 N-N= 2.288204618036D+02 E-N=-9.959855253889D+02 KE= 2.312124086352D+02 Symmetry A' KE= 1.154361753162D+02 Symmetry A" KE= 1.157762333190D+02 1|1| IMPERIAL COLLEGE-CHWS-261|FTS|RHF|3-21G|C6H10|JL8013|13-Oct-2015| 0||# opt=qst2 freq hf/3-21g geom=connectivity integral=grid=ultrafine| |Title Card Required||0,1|C,0.2511990698,-0.4893965319,-2.5019245021|C ,0.9146716385,-0.6239376932,-1.2975036917|C,0.3020014642,-1.1748659935 ,-0.1886972517|C,-1.2589427006,0.2194527469,0.2585123744|C,-1.11247232 85,1.186815623,-0.7167280841|C,-1.3093599432,0.9045781704,-2.054825221 6|H,0.7375743991,0.0015207004,-3.3240136021|H,1.769890112,0.0076057557 ,-1.1290534126|H,-0.5155850476,2.0491142975,-0.4742660634|H,-2.0630912 335,0.189679366,-2.3283846004|H,-1.1244658447,1.6647945483,-2.79054011 84|H,-0.4634139355,-1.2392378788,-2.7866912475|H,0.8265198072,-1.20471 10338,0.7479737589|H,-0.4102492578,-1.9666013523,-0.3294365655|H,-2.00 87377312,-0.5387460291,0.1285294841|H,-1.0353012428,0.4583670184,1.281 3844437||Version=EM64W-G09RevD.01|State=1-A'|HF=-231.6028024|RMSD=1.28 8e-009|RMSF=4.342e-005|Dipole=-0.042662,-0.0439643,-0.0118353|Quadrupo le=-1.3880944,-0.668617,2.0567114,3.0637801,0.9894783,-0.9658481|PG=CS [X(C6H10)]||@ Any fool can criticize, condemn, and complain -- and most do. -- Dale Carnegie Job cpu time: 0 days 0 hours 0 minutes 52.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 13 13:42:20 2015. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,18=20,29=7,30=1,38=1,40=1/1,3; 2/9=110,12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,18=20,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\part1.2\Boat_transopt_changegeo.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.2511990698,-0.4893965319,-2.5019245021 C,0,0.9146716385,-0.6239376932,-1.2975036917 C,0,0.3020014642,-1.1748659935,-0.1886972517 C,0,-1.2589427006,0.2194527469,0.2585123744 C,0,-1.1124723285,1.186815623,-0.7167280841 C,0,-1.3093599432,0.9045781704,-2.0548252216 H,0,0.7375743991,0.0015207004,-3.3240136021 H,0,1.769890112,0.0076057557,-1.1290534126 H,0,-0.5155850476,2.0491142975,-0.4742660634 H,0,-2.0630912335,0.189679366,-2.3283846004 H,0,-1.1244658447,1.6647945483,-2.7905401184 H,0,-0.4634139355,-1.2392378788,-2.7866912475 H,0,0.8265198072,-1.2047110338,0.7479737589 H,0,-0.4102492578,-1.9666013523,-0.3294365655 H,0,-2.0087377312,-0.5387460291,0.1285294841 H,0,-1.0353012428,0.4583670184,1.2813844437 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3816 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.1397 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.074 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0743 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3814 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0764 calculate D2E/DX2 analytically ! ! R7 R(3,4) 2.1402 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.0739 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0742 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3814 calculate D2E/DX2 analytically ! ! R11 R(4,15) 1.0742 calculate D2E/DX2 analytically ! ! R12 R(4,16) 1.0739 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3816 calculate D2E/DX2 analytically ! ! R14 R(5,9) 1.0764 calculate D2E/DX2 analytically ! ! R15 R(6,10) 1.0743 calculate D2E/DX2 analytically ! ! R16 R(6,11) 1.074 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 103.3864 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.6253 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 118.8522 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 101.0958 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 91.4305 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 114.6716 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.706 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 117.4403 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 117.4359 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 103.3773 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 119.6387 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 118.8709 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 101.0734 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 91.373 calculate D2E/DX2 analytically ! ! A15 A(13,3,14) 114.6841 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 103.3773 calculate D2E/DX2 analytically ! ! A17 A(3,4,15) 91.373 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 101.0734 calculate D2E/DX2 analytically ! ! A19 A(5,4,15) 118.8709 calculate D2E/DX2 analytically ! ! A20 A(5,4,16) 119.6387 calculate D2E/DX2 analytically ! ! A21 A(15,4,16) 114.6841 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 121.706 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 117.4359 calculate D2E/DX2 analytically ! ! A24 A(6,5,9) 117.4403 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 103.3864 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 91.4305 calculate D2E/DX2 analytically ! ! A27 A(1,6,11) 101.0958 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 118.8522 calculate D2E/DX2 analytically ! ! A29 A(5,6,11) 119.6253 calculate D2E/DX2 analytically ! ! A30 A(10,6,11) 114.6716 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 64.7506 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -93.8416 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 176.0294 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 17.4372 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) -34.4803 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,8) 166.9275 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) -120.1408 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) 124.3664 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) -124.3664 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,10) 115.4928 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,11) 0.0 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,5) 120.1408 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,10) 0.0 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,11) -115.4928 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -64.746 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,13) -175.9969 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,14) 34.4172 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,4) 93.8471 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,13) -17.4038 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,14) -166.9897 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,15) 120.1421 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,16) -124.3681 calculate D2E/DX2 analytically ! ! D25 D(13,3,4,5) 124.3681 calculate D2E/DX2 analytically ! ! D26 D(13,3,4,15) -115.4899 calculate D2E/DX2 analytically ! ! D27 D(13,3,4,16) 0.0 calculate D2E/DX2 analytically ! ! D28 D(14,3,4,5) -120.1421 calculate D2E/DX2 analytically ! ! D29 D(14,3,4,15) 0.0 calculate D2E/DX2 analytically ! ! D30 D(14,3,4,16) 115.4899 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 64.746 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,9) -93.8471 calculate D2E/DX2 analytically ! ! D33 D(15,4,5,6) -34.4172 calculate D2E/DX2 analytically ! ! D34 D(15,4,5,9) 166.9897 calculate D2E/DX2 analytically ! ! D35 D(16,4,5,6) 175.9969 calculate D2E/DX2 analytically ! ! D36 D(16,4,5,9) 17.4038 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) -64.7506 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,10) 34.4803 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,11) -176.0294 calculate D2E/DX2 analytically ! ! D40 D(9,5,6,1) 93.8416 calculate D2E/DX2 analytically ! ! D41 D(9,5,6,10) -166.9275 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,11) -17.4372 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.251199 -0.489397 -2.501925 2 6 0 0.914672 -0.623938 -1.297504 3 6 0 0.302001 -1.174866 -0.188697 4 6 0 -1.258943 0.219453 0.258512 5 6 0 -1.112472 1.186816 -0.716728 6 6 0 -1.309360 0.904578 -2.054825 7 1 0 0.737574 0.001521 -3.324014 8 1 0 1.769890 0.007606 -1.129053 9 1 0 -0.515585 2.049114 -0.474266 10 1 0 -2.063091 0.189679 -2.328385 11 1 0 -1.124466 1.664795 -2.790540 12 1 0 -0.463414 -1.239238 -2.786691 13 1 0 0.826520 -1.204711 0.747974 14 1 0 -0.410249 -1.966601 -0.329437 15 1 0 -2.008738 -0.538746 0.128529 16 1 0 -1.035301 0.458367 1.281384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381639 0.000000 3 C 2.413187 1.381426 0.000000 4 C 3.225369 2.803051 2.140249 0.000000 5 C 2.802894 2.779468 2.803051 1.381426 0.000000 6 C 2.139721 2.802894 3.225369 2.413187 1.381639 7 H 1.073961 2.128216 3.376954 4.107075 3.409624 8 H 2.106706 1.076393 2.106468 3.338270 3.141427 9 H 3.338172 3.141427 3.338270 2.106468 1.076393 10 H 2.418098 3.254498 3.468993 2.709165 2.120234 11 H 2.572215 3.409624 4.107075 3.376954 2.128216 12 H 1.074256 2.120234 2.709165 3.468993 3.254498 13 H 3.377056 2.128156 1.073947 2.572347 3.409464 14 H 2.709124 2.120216 1.074222 2.417602 3.253790 15 H 3.468290 3.253790 2.417602 1.074222 2.120216 16 H 4.106917 3.409464 2.572347 1.073947 2.128156 6 7 8 9 10 6 C 0.000000 7 H 2.572215 0.000000 8 H 3.338172 2.425606 0.000000 9 H 2.106706 3.726139 3.133672 0.000000 10 H 1.074256 2.978323 4.020360 3.047955 0.000000 11 H 1.073961 2.553090 3.726139 2.425606 1.808472 12 H 2.418098 1.808472 3.047955 4.020360 2.193357 13 H 4.106917 4.247821 2.425467 3.725922 4.445015 14 H 3.468290 3.762778 3.047932 4.019707 3.373014 15 H 2.709124 4.444567 4.019707 3.047932 2.563198 16 H 3.377056 4.955955 3.725922 2.425467 3.762842 11 12 13 14 15 11 H 0.000000 12 H 2.978323 0.000000 13 H 4.955955 3.762842 0.000000 14 H 4.444567 2.563198 1.808560 0.000000 15 H 3.762778 3.373014 2.977567 2.191727 0.000000 16 H 4.247821 4.445015 2.552789 2.977567 1.808560 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.178320 1.206626 1.069861 2 6 0 -0.413736 -0.000055 1.389734 3 6 0 0.178320 -1.206561 1.070125 4 6 0 0.178320 -1.206561 -1.070125 5 6 0 -0.413736 -0.000055 -1.389734 6 6 0 0.178320 1.206626 -1.069861 7 1 0 -0.340618 2.123891 1.276545 8 1 0 -1.475460 -0.000121 1.566836 9 1 0 -1.475460 -0.000121 -1.566836 10 1 0 1.249617 1.281650 -1.096679 11 1 0 -0.340618 2.123891 -1.276545 12 1 0 1.249617 1.281650 1.096679 13 1 0 -0.340572 -2.123930 1.276395 14 1 0 1.249613 -1.281548 1.095864 15 1 0 1.249613 -1.281548 -1.095864 16 1 0 -0.340572 -2.123930 -1.276395 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5338539 3.7589046 2.3798552 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8204618036 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.31D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\part1.2\Boat_transopt_changegeo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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") 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") Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602802401 A.U. after 1 cycles NFock= 1 Conv=0.16D-09 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in symmetry-blocked form, NReq=5785819. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.95D+01 4.04D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 3.22D+00 5.76D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.98D-01 1.70D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 8.23D-03 6.13D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 1.64D-04 2.84D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.99D-05 1.01D-03. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 5.65D-07 1.79D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 5.57D-09 2.48D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 6.62D-11 2.67D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 4.18D-12 6.81D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 3.49D-13 1.96D-07. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 31 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.63D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=5786187. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. Will reuse 3 saved solutions. 24 vectors produced by pass 0 Test12= 4.34D-15 3.70D-09 XBig12= 4.74D-02 8.37D-02. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 4.34D-15 3.70D-09 XBig12= 3.87D-03 2.08D-02. 24 vectors produced by pass 2 Test12= 4.34D-15 3.70D-09 XBig12= 6.28D-05 1.56D-03. 24 vectors produced by pass 3 Test12= 4.34D-15 3.70D-09 XBig12= 5.21D-07 1.00D-04. 24 vectors produced by pass 4 Test12= 4.34D-15 3.70D-09 XBig12= 4.14D-09 1.43D-05. 24 vectors produced by pass 5 Test12= 4.34D-15 3.70D-09 XBig12= 2.87D-11 1.16D-06. 23 vectors produced by pass 6 Test12= 4.34D-15 3.70D-09 XBig12= 2.19D-13 8.09D-08. 4 vectors produced by pass 7 Test12= 4.34D-15 3.70D-09 XBig12= 1.19D-15 5.98D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 171 with 27 vectors. Isotropic polarizability for W= 0.000000 62.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") 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") The electronic state is 1-A'. Alpha occ. eigenvalues -- -11.16955 -11.16899 -11.16866 -11.16838 -11.15181 Alpha occ. eigenvalues -- -11.15090 -1.09233 -1.03904 -0.94469 -0.87856 Alpha occ. eigenvalues -- -0.77583 -0.72506 -0.66468 -0.62736 -0.61204 Alpha occ. eigenvalues -- -0.56350 -0.54065 -0.52284 -0.50445 -0.48518 Alpha occ. eigenvalues -- -0.47658 -0.31352 -0.29211 Alpha virt. eigenvalues -- 0.14560 0.17066 0.26437 0.28746 0.30574 Alpha virt. eigenvalues -- 0.31833 0.34070 0.35697 0.37639 0.38689 Alpha virt. eigenvalues -- 0.38920 0.42529 0.43029 0.48103 0.53551 Alpha virt. eigenvalues -- 0.59310 0.63306 0.84092 0.87184 0.96813 Alpha virt. eigenvalues -- 0.96905 0.98633 1.00480 1.01020 1.07033 Alpha virt. eigenvalues -- 1.08303 1.09475 1.12989 1.16176 1.18651 Alpha virt. eigenvalues -- 1.25693 1.25781 1.31737 1.32582 1.32646 Alpha virt. eigenvalues -- 1.36836 1.37297 1.37341 1.40822 1.41328 Alpha virt. eigenvalues -- 1.43863 1.46670 1.47392 1.61230 1.78569 Alpha virt. eigenvalues -- 1.84868 1.86646 1.97392 2.11053 2.63487 Alpha virt. eigenvalues -- 2.69516 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.341927 0.439020 -0.105682 -0.019988 -0.033024 0.081544 2 C 0.439020 5.281914 0.439476 -0.032979 -0.086077 -0.033024 3 C -0.105682 0.439476 5.342078 0.080841 -0.032979 -0.019988 4 C -0.019988 -0.032979 0.080841 5.342078 0.439476 -0.105682 5 C -0.033024 -0.086077 -0.032979 0.439476 5.281914 0.439020 6 C 0.081544 -0.033024 -0.019988 -0.105682 0.439020 5.341927 7 H 0.392440 -0.044231 0.003245 0.000120 0.000418 -0.009498 8 H -0.043485 0.407757 -0.043509 0.000473 -0.000292 0.000477 9 H 0.000477 -0.000292 0.000473 -0.043509 0.407757 -0.043485 10 H -0.016274 -0.000075 0.000332 0.000907 -0.054274 0.395143 11 H -0.009498 0.000418 0.000120 0.003245 -0.044231 0.392440 12 H 0.395143 -0.054274 0.000907 0.000332 -0.000075 -0.016274 13 H 0.003242 -0.044230 0.392457 -0.009470 0.000417 0.000120 14 H 0.000910 -0.054270 0.395178 -0.016280 -0.000077 0.000332 15 H 0.000332 -0.000077 -0.016280 0.395178 -0.054270 0.000910 16 H 0.000120 0.000417 -0.009470 0.392457 -0.044230 0.003242 7 8 9 10 11 12 1 C 0.392440 -0.043485 0.000477 -0.016274 -0.009498 0.395143 2 C -0.044231 0.407757 -0.000292 -0.000075 0.000418 -0.054274 3 C 0.003245 -0.043509 0.000473 0.000332 0.000120 0.000907 4 C 0.000120 0.000473 -0.043509 0.000907 0.003245 0.000332 5 C 0.000418 -0.000292 0.407757 -0.054274 -0.044231 -0.000075 6 C -0.009498 0.000477 -0.043485 0.395143 0.392440 -0.016274 7 H 0.468401 -0.002373 -0.000007 0.000226 -0.000081 -0.023503 8 H -0.002373 0.469828 0.000042 -0.000006 -0.000007 0.002374 9 H -0.000007 0.000042 0.469828 0.002374 -0.002373 -0.000006 10 H 0.000226 -0.000006 0.002374 0.477462 -0.023503 -0.001570 11 H -0.000081 -0.000007 -0.002373 -0.023503 0.468401 0.000226 12 H -0.023503 0.002374 -0.000006 -0.001570 0.000226 0.477462 13 H -0.000059 -0.002371 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002374 -0.000006 -0.000069 -0.000004 0.001742 15 H -0.000004 -0.000006 0.002374 0.001742 -0.000029 -0.000069 16 H -0.000001 -0.000007 -0.002371 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003242 0.000910 0.000332 0.000120 2 C -0.044230 -0.054270 -0.000077 0.000417 3 C 0.392457 0.395178 -0.016280 -0.009470 4 C -0.009470 -0.016280 0.395178 0.392457 5 C 0.000417 -0.000077 -0.054270 -0.044230 6 C 0.000120 0.000332 0.000910 0.003242 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002371 0.002374 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002374 -0.002371 10 H -0.000004 -0.000069 0.001742 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001742 -0.000069 -0.000004 13 H 0.468325 -0.023494 0.000226 -0.000082 14 H -0.023494 0.477410 -0.001576 0.000226 15 H 0.000226 -0.001576 0.477410 -0.023494 16 H -0.000082 0.000226 -0.023494 0.468325 Mulliken charges: 1 1 C -0.427205 2 C -0.219473 3 C -0.427200 4 C -0.427200 5 C -0.219473 6 C -0.427205 7 H 0.214936 8 H 0.208732 9 H 0.208732 10 H 0.217618 11 H 0.214936 12 H 0.217618 13 H 0.214959 14 H 0.217634 15 H 0.217634 16 H 0.214959 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005348 2 C -0.010741 3 C 0.005393 4 C 0.005393 5 C -0.010741 6 C 0.005348 APT charges: 1 1 C 0.064691 2 C -0.169049 3 C 0.064335 4 C 0.064335 5 C -0.169049 6 C 0.064691 7 H 0.004825 8 H 0.022848 9 H 0.022848 10 H 0.003587 11 H 0.004825 12 H 0.003587 13 H 0.005017 14 H 0.003747 15 H 0.003747 16 H 0.005017 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.073102 2 C -0.146202 3 C 0.073099 4 C 0.073099 5 C -0.146202 6 C 0.073102 Electronic spatial extent (au): = 587.8565 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1586 Y= -0.0006 Z= 0.0000 Tot= 0.1586 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.1445 YY= -35.7130 ZZ= -44.8227 XY= -0.0005 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.7489 YY= 3.1804 ZZ= -5.9293 XY= -0.0005 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.4142 YYY= -0.0089 ZZZ= 0.0000 XYY= -1.4177 XXY= -0.0015 XXZ= 0.0000 XZZ= -2.2451 YZZ= 0.0086 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -89.1340 YYYY= -307.8710 ZZZZ= -435.1873 XXXY= -0.0031 XXXZ= 0.0000 YYYX= -0.0020 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -68.2372 XXZZ= -75.9991 YYZZ= -116.4752 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0042 N-N= 2.288204618036D+02 E-N=-9.959855253863D+02 KE= 2.312124086353D+02 Symmetry A' KE= 1.154361753177D+02 Symmetry A" KE= 1.157762333175D+02 Exact polarizability: 50.337 -0.009 74.251 0.000 0.000 63.748 Approx polarizability: 47.596 -0.015 74.172 0.000 0.000 59.560 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -840.1330 -0.0019 -0.0008 -0.0006 1.8932 6.5922 Low frequencies --- 8.7497 155.5547 381.9550 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 0.3269990 1.1586719 6.2494952 Diagonal vibrational hyperpolarizability: -0.5229046 0.0991208 0.0000000 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A' A" A' Frequencies -- -840.1330 155.5542 381.9550 Red. masses -- 8.4529 2.2249 5.3937 Frc consts -- 3.5152 0.0317 0.4636 IR Inten -- 1.6195 0.0000 0.0607 Raman Activ -- 27.0072 0.1940 42.0548 Depolar (P) -- 0.7499 0.7500 0.1866 Depolar (U) -- 0.8571 0.8571 0.3146 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.06 0.40 0.16 -0.04 -0.01 0.00 0.01 0.29 2 6 0.00 0.12 0.00 0.00 0.04 0.00 0.00 0.00 0.19 3 6 0.03 -0.06 -0.40 -0.16 -0.04 0.01 0.00 -0.01 0.29 4 6 0.03 -0.06 0.40 0.16 0.04 0.01 0.00 -0.01 -0.29 5 6 0.00 0.12 0.00 0.00 -0.04 0.00 0.00 0.00 -0.19 6 6 -0.03 -0.06 -0.40 -0.16 0.04 -0.01 0.00 0.01 -0.29 7 1 -0.03 0.01 0.02 0.33 0.04 0.05 0.01 0.02 0.28 8 1 0.00 0.05 0.00 0.00 0.19 0.00 0.03 0.00 0.36 9 1 0.00 0.05 0.00 0.00 -0.19 0.00 0.03 0.00 -0.36 10 1 -0.03 -0.06 0.27 -0.17 0.22 -0.12 0.00 0.00 -0.08 11 1 -0.03 0.01 -0.02 -0.33 -0.04 0.05 0.01 0.02 -0.28 12 1 -0.03 -0.06 -0.27 0.17 -0.22 -0.12 0.00 0.00 0.08 13 1 0.03 0.01 -0.02 -0.33 0.04 -0.05 0.01 -0.02 0.28 14 1 0.03 -0.06 0.27 -0.17 -0.22 0.12 0.00 0.00 0.08 15 1 0.03 -0.06 -0.27 0.17 0.22 0.12 0.00 0.00 -0.08 16 1 0.03 0.01 0.02 0.33 -0.04 -0.05 0.01 -0.02 -0.28 4 5 6 A" A" A' Frequencies -- 395.2180 441.8860 459.2172 Red. masses -- 4.5468 2.1409 2.1533 Frc consts -- 0.4184 0.2463 0.2675 IR Inten -- 0.0002 12.2527 0.0032 Raman Activ -- 21.0794 18.1714 1.7683 Depolar (P) -- 0.7500 0.7500 0.1200 Depolar (U) -- 0.8571 0.8571 0.2143 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.16 0.21 -0.09 0.00 -0.08 -0.05 0.05 -0.07 2 6 0.00 0.14 0.00 0.01 0.00 0.15 0.12 0.00 0.14 3 6 -0.04 0.16 -0.21 -0.09 0.00 -0.08 -0.05 -0.05 -0.07 4 6 0.04 -0.16 -0.21 0.09 0.00 -0.08 -0.05 -0.05 0.07 5 6 0.00 -0.14 0.00 -0.01 0.00 0.15 0.12 0.00 -0.14 6 6 -0.04 -0.16 0.21 0.09 0.00 -0.08 -0.05 0.05 0.07 7 1 0.04 0.16 0.23 -0.09 0.00 -0.04 -0.14 -0.02 0.03 8 1 0.00 0.17 0.00 0.07 0.00 0.54 0.17 0.00 0.47 9 1 0.00 -0.17 0.00 -0.07 0.00 0.54 0.17 0.00 -0.47 10 1 -0.04 -0.16 0.22 0.09 -0.06 -0.24 -0.06 0.20 0.18 11 1 -0.04 -0.16 0.23 0.09 0.00 -0.04 -0.14 -0.02 -0.03 12 1 0.04 0.16 0.22 -0.09 0.06 -0.24 -0.06 0.20 -0.18 13 1 -0.04 0.16 -0.23 -0.09 0.00 -0.04 -0.14 0.02 0.03 14 1 -0.04 0.17 -0.22 -0.09 -0.06 -0.24 -0.06 -0.20 -0.18 15 1 0.04 -0.17 -0.22 0.09 0.06 -0.24 -0.06 -0.20 0.18 16 1 0.04 -0.16 -0.23 0.09 0.00 -0.04 -0.14 0.02 -0.03 7 8 9 A" A' A' Frequencies -- 459.6527 494.1329 858.3831 Red. masses -- 1.7179 1.8142 1.4371 Frc consts -- 0.2138 0.2610 0.6239 IR Inten -- 2.7478 0.0420 0.1291 Raman Activ -- 0.6521 8.2163 5.1400 Depolar (P) -- 0.7500 0.1993 0.7302 Depolar (U) -- 0.8571 0.3324 0.8441 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.09 0.02 -0.02 0.08 0.05 0.02 -0.03 0.00 2 6 0.12 0.00 -0.03 0.08 0.00 -0.10 0.00 0.00 0.13 3 6 -0.03 -0.09 0.01 -0.02 -0.08 0.05 0.01 0.04 0.00 4 6 0.03 0.09 0.01 -0.02 -0.08 -0.05 0.01 0.04 0.00 5 6 -0.12 0.00 -0.03 0.08 0.00 0.10 0.00 0.00 -0.13 6 6 0.03 -0.09 0.02 -0.02 0.08 -0.05 0.02 -0.03 0.00 7 1 -0.28 -0.04 -0.03 -0.25 -0.03 -0.01 -0.13 -0.03 -0.38 8 1 0.10 0.00 -0.13 0.04 0.00 -0.32 -0.07 0.00 -0.23 9 1 -0.10 0.00 -0.13 0.04 0.00 0.32 -0.07 0.00 0.23 10 1 0.05 -0.36 0.09 -0.04 0.32 -0.12 0.01 0.08 -0.22 11 1 0.28 0.04 -0.03 -0.25 -0.03 0.01 -0.13 -0.03 0.38 12 1 -0.05 0.36 0.09 -0.04 0.32 0.12 0.01 0.08 0.22 13 1 -0.28 0.04 -0.03 -0.25 0.03 -0.01 -0.12 0.03 -0.38 14 1 -0.05 -0.36 0.09 -0.04 -0.32 0.12 0.00 -0.07 0.21 15 1 0.05 0.36 0.09 -0.04 -0.32 -0.12 0.00 -0.07 -0.21 16 1 0.28 -0.04 -0.03 -0.25 0.03 0.01 -0.12 0.03 0.38 10 11 12 A' A" A' Frequencies -- 865.3599 872.0327 886.0292 Red. masses -- 1.2606 1.4579 1.0881 Frc consts -- 0.5562 0.6532 0.5033 IR Inten -- 15.8661 71.8447 7.4619 Raman Activ -- 1.1299 6.2550 0.6308 Depolar (P) -- 0.7498 0.7500 0.7500 Depolar (U) -- 0.8570 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 -0.04 0.02 -0.03 -0.03 0.03 -0.02 0.01 2 6 0.00 0.06 0.00 0.00 0.00 0.13 0.00 0.01 0.00 3 6 0.03 -0.03 0.04 0.02 0.03 -0.03 -0.03 -0.02 -0.01 4 6 0.03 -0.03 -0.04 -0.02 -0.03 -0.03 -0.03 -0.02 0.01 5 6 0.00 0.06 0.00 0.00 0.00 0.13 0.00 0.01 0.00 6 6 -0.03 -0.03 0.04 -0.02 0.03 -0.03 0.03 -0.02 -0.01 7 1 0.04 0.06 -0.29 -0.04 0.01 -0.38 -0.20 -0.07 -0.37 8 1 0.00 0.06 0.00 -0.09 0.00 -0.39 0.00 0.09 0.00 9 1 0.00 0.06 0.00 0.09 0.00 -0.39 0.00 0.09 0.00 10 1 -0.03 -0.12 0.37 -0.02 -0.02 0.12 0.01 0.18 -0.18 11 1 0.04 0.06 0.29 0.04 -0.01 -0.38 -0.20 -0.07 0.37 12 1 -0.03 -0.12 -0.37 0.02 0.02 0.12 0.01 0.18 0.18 13 1 -0.05 0.06 0.28 -0.04 -0.01 -0.38 0.20 -0.07 0.37 14 1 0.03 -0.12 0.37 0.02 -0.02 0.12 -0.01 0.18 -0.18 15 1 0.03 -0.12 -0.37 -0.02 0.02 0.12 -0.01 0.18 0.18 16 1 -0.05 0.06 -0.28 0.04 0.01 -0.38 0.20 -0.07 -0.37 13 14 15 A" A" A' Frequencies -- 981.2260 1085.1945 1105.6890 Red. masses -- 1.2296 1.0423 1.8312 Frc consts -- 0.6975 0.7232 1.3190 IR Inten -- 0.0000 0.0000 2.6462 Raman Activ -- 0.7767 3.8279 7.2036 Depolar (P) -- 0.7500 0.7500 0.0473 Depolar (U) -- 0.8571 0.8571 0.0903 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.03 0.00 0.02 -0.01 -0.01 0.01 -0.11 0.04 2 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.02 0.00 -0.11 3 6 0.07 0.03 0.00 -0.02 -0.01 0.01 0.01 0.11 0.04 4 6 -0.07 -0.03 0.00 0.02 0.01 0.01 0.01 0.11 -0.04 5 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.02 0.00 0.11 6 6 0.07 -0.03 0.00 -0.02 0.01 -0.01 0.01 -0.11 -0.04 7 1 0.19 0.11 0.27 -0.14 -0.15 0.25 -0.23 -0.20 -0.18 8 1 0.00 -0.14 0.00 0.00 0.19 0.00 0.11 0.00 0.41 9 1 0.00 0.14 0.00 0.00 -0.19 0.00 0.11 0.00 -0.41 10 1 0.04 0.20 -0.27 -0.01 -0.26 -0.24 -0.01 0.07 0.09 11 1 -0.19 -0.11 0.27 0.14 0.15 0.25 -0.23 -0.20 0.18 12 1 -0.04 -0.20 -0.27 0.01 0.26 -0.24 -0.01 0.07 -0.09 13 1 -0.19 0.11 -0.27 0.14 -0.15 -0.25 -0.23 0.21 -0.18 14 1 0.04 -0.20 0.27 -0.01 0.26 0.24 -0.01 -0.07 -0.09 15 1 -0.04 0.20 0.27 0.01 -0.26 0.24 -0.01 -0.07 0.09 16 1 0.19 -0.11 -0.27 -0.14 0.15 -0.25 -0.23 0.21 0.18 16 17 18 A' A" A' Frequencies -- 1119.2130 1130.9426 1160.6678 Red. masses -- 1.0767 1.9146 1.2591 Frc consts -- 0.7946 1.4428 0.9994 IR Inten -- 0.2038 26.3490 0.1556 Raman Activ -- 0.0002 0.1121 19.2844 Depolar (P) -- 0.5436 0.7500 0.3208 Depolar (U) -- 0.7043 0.8571 0.4857 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 -0.01 -0.01 0.14 0.01 0.00 -0.06 -0.03 2 6 0.00 0.00 0.00 -0.03 0.00 0.03 0.02 0.00 0.03 3 6 -0.03 -0.02 0.01 -0.01 -0.14 0.01 0.00 0.06 -0.03 4 6 -0.03 -0.02 -0.01 0.01 0.14 0.01 0.00 0.06 0.03 5 6 0.00 0.00 0.00 0.03 0.00 0.03 0.02 0.00 -0.03 6 6 0.03 -0.02 0.01 0.01 -0.14 0.01 0.00 -0.06 0.03 7 1 -0.15 -0.17 0.19 0.27 0.32 -0.05 -0.10 -0.20 0.36 8 1 0.00 0.26 0.00 -0.07 0.00 -0.18 0.00 0.00 -0.13 9 1 0.00 0.26 0.00 0.07 0.00 -0.18 0.00 0.00 0.13 10 1 0.01 0.25 0.25 -0.01 0.08 -0.17 -0.01 0.03 -0.24 11 1 -0.15 -0.17 -0.19 -0.27 -0.32 -0.05 -0.10 -0.20 -0.36 12 1 0.01 0.25 -0.25 0.01 -0.08 -0.17 -0.01 0.03 0.24 13 1 0.15 -0.17 -0.19 0.27 -0.32 -0.05 -0.10 0.20 0.36 14 1 -0.01 0.25 0.25 0.01 0.08 -0.17 -0.01 -0.03 0.24 15 1 -0.01 0.25 -0.25 -0.01 -0.08 -0.17 -0.01 -0.03 -0.24 16 1 0.15 -0.17 0.19 -0.27 0.32 -0.05 -0.10 0.20 -0.36 19 20 21 A" A' A" Frequencies -- 1162.6072 1188.1359 1198.1825 Red. masses -- 1.2210 1.2183 1.2364 Frc consts -- 0.9723 1.0133 1.0459 IR Inten -- 31.6217 0.0001 0.0022 Raman Activ -- 2.9768 5.3891 6.9513 Depolar (P) -- 0.7500 0.1496 0.7500 Depolar (U) -- 0.8571 0.2602 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 0.03 0.02 0.04 -0.02 0.00 0.01 -0.07 2 6 -0.04 0.00 -0.06 -0.05 0.00 -0.03 0.00 0.01 0.00 3 6 0.03 -0.02 0.03 0.02 -0.04 -0.02 0.00 0.01 0.07 4 6 -0.03 0.02 0.03 0.02 -0.04 0.02 0.00 -0.01 0.07 5 6 0.04 0.00 -0.06 -0.05 0.00 0.03 0.00 -0.01 0.00 6 6 -0.03 -0.02 0.03 0.02 0.04 0.02 0.00 -0.01 -0.07 7 1 -0.02 0.07 -0.35 0.02 0.05 -0.03 0.04 -0.05 0.33 8 1 0.05 0.00 0.46 0.03 0.00 0.44 0.00 0.02 0.00 9 1 -0.05 0.00 0.46 0.03 0.00 -0.44 0.00 -0.02 0.00 10 1 -0.03 -0.02 0.09 0.03 0.02 -0.38 0.00 0.02 0.36 11 1 0.02 -0.07 -0.35 0.02 0.05 0.03 -0.04 0.05 0.33 12 1 0.03 0.02 0.09 0.03 0.02 0.38 0.00 -0.02 0.36 13 1 -0.02 -0.07 -0.35 0.02 -0.05 -0.03 -0.04 -0.05 -0.33 14 1 0.03 -0.02 0.09 0.03 -0.02 0.38 0.00 -0.02 -0.36 15 1 -0.03 0.02 0.09 0.03 -0.02 -0.38 0.00 0.02 -0.36 16 1 0.02 0.07 -0.35 0.02 -0.05 0.03 0.04 0.05 -0.33 22 23 24 A" A' A" Frequencies -- 1218.4383 1396.5081 1402.9177 Red. masses -- 1.2706 1.4496 2.0926 Frc consts -- 1.1114 1.6656 2.4266 IR Inten -- 20.3444 3.5680 2.1068 Raman Activ -- 3.2396 7.0339 2.6196 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.07 -0.05 -0.05 -0.02 0.09 0.02 -0.03 2 6 0.00 0.00 -0.02 0.00 0.10 0.00 -0.17 0.00 0.04 3 6 0.00 0.03 0.07 0.05 -0.05 0.02 0.09 -0.02 -0.03 4 6 0.00 -0.03 0.07 0.05 -0.05 -0.02 -0.09 0.02 -0.03 5 6 0.00 0.00 -0.02 0.00 0.10 0.00 0.17 0.00 0.04 6 6 0.00 0.03 0.07 -0.05 -0.05 0.02 -0.09 -0.02 -0.03 7 1 -0.09 -0.05 -0.13 -0.06 -0.08 0.11 -0.04 -0.07 0.15 8 1 -0.02 0.00 -0.15 0.00 0.50 0.00 -0.18 0.00 0.04 9 1 0.02 0.00 -0.15 0.00 0.50 0.00 0.18 0.00 0.04 10 1 0.01 -0.06 -0.45 -0.05 -0.20 -0.23 -0.07 -0.41 -0.06 11 1 0.09 0.05 -0.13 -0.06 -0.08 -0.11 0.04 0.07 0.15 12 1 -0.01 0.06 -0.45 -0.05 -0.20 0.23 0.07 0.41 -0.06 13 1 -0.09 0.05 -0.13 0.06 -0.09 -0.11 -0.04 0.07 0.15 14 1 -0.01 -0.06 -0.45 0.05 -0.19 -0.23 0.07 -0.41 -0.06 15 1 0.01 0.06 -0.45 0.05 -0.19 0.23 -0.07 0.41 -0.06 16 1 0.09 -0.05 -0.13 0.06 -0.09 0.11 0.04 -0.07 0.15 25 26 27 A' A" A' Frequencies -- 1417.4745 1423.6393 1583.0459 Red. masses -- 1.8754 1.3474 1.3351 Frc consts -- 2.2202 1.6089 1.9713 IR Inten -- 0.1054 0.0001 10.4098 Raman Activ -- 9.9243 8.8775 0.0161 Depolar (P) -- 0.0501 0.7500 0.7462 Depolar (U) -- 0.0954 0.8571 0.8546 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.01 -0.01 -0.05 -0.04 0.02 0.03 -0.01 -0.02 2 6 -0.15 0.00 0.03 0.00 0.07 0.00 0.00 0.11 0.00 3 6 0.08 -0.01 -0.01 0.06 -0.04 -0.02 -0.03 -0.01 0.02 4 6 0.08 -0.01 0.01 -0.06 0.04 -0.02 -0.03 -0.01 -0.02 5 6 -0.15 0.00 -0.03 0.00 -0.07 0.00 0.00 0.11 0.00 6 6 0.08 0.01 0.01 0.05 0.04 0.02 0.03 -0.01 0.02 7 1 -0.06 -0.08 0.11 -0.06 -0.05 -0.01 -0.24 -0.19 0.08 8 1 -0.17 0.00 0.02 0.00 0.62 0.00 0.00 -0.49 0.00 9 1 -0.17 0.00 -0.02 0.00 -0.62 0.00 0.00 -0.49 0.00 10 1 0.06 0.39 0.20 0.05 0.19 0.02 0.03 -0.15 0.01 11 1 -0.06 -0.08 -0.11 0.06 0.05 -0.01 -0.24 -0.19 -0.08 12 1 0.06 0.39 -0.20 -0.05 -0.19 0.02 0.03 -0.15 -0.01 13 1 -0.06 0.08 0.10 0.06 -0.05 0.01 0.24 -0.19 -0.08 14 1 0.06 -0.39 -0.20 0.05 -0.20 -0.02 -0.03 -0.15 0.01 15 1 0.06 -0.39 0.20 -0.05 0.20 -0.02 -0.03 -0.15 -0.01 16 1 -0.06 0.08 -0.10 -0.06 0.05 0.01 0.24 -0.19 0.08 28 29 30 A" A" A' Frequencies -- 1599.8040 1671.4184 1686.9899 Red. masses -- 1.1984 1.2687 1.4628 Frc consts -- 1.8071 2.0882 2.4528 IR Inten -- 0.0000 0.5789 1.1884 Raman Activ -- 9.3472 3.5412 21.7097 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.00 0.04 0.06 -0.01 0.04 0.09 0.01 2 6 0.00 0.08 0.00 -0.03 0.00 0.02 -0.01 -0.09 0.01 3 6 -0.03 0.01 0.00 0.04 -0.06 -0.01 -0.01 0.04 -0.02 4 6 0.03 -0.01 0.00 -0.04 0.06 -0.01 -0.01 0.04 0.02 5 6 0.00 -0.08 0.00 0.03 0.00 0.02 -0.01 -0.09 -0.01 6 6 -0.03 -0.01 0.00 -0.04 -0.06 -0.01 0.04 0.09 -0.01 7 1 -0.30 -0.19 0.03 -0.33 -0.16 0.03 -0.38 -0.13 -0.05 8 1 0.00 -0.29 0.00 -0.04 0.00 0.00 -0.01 0.22 0.00 9 1 0.00 0.29 0.00 0.04 0.00 0.00 -0.01 0.22 0.00 10 1 -0.04 0.26 -0.05 -0.06 0.32 -0.04 0.07 -0.44 0.11 11 1 0.30 0.19 0.03 0.33 0.16 0.03 -0.38 -0.13 0.05 12 1 0.04 -0.26 -0.05 0.06 -0.32 -0.04 0.07 -0.44 -0.11 13 1 0.30 -0.19 -0.03 -0.33 0.16 0.03 0.12 -0.01 0.06 14 1 -0.04 -0.26 0.05 0.06 0.32 -0.04 -0.02 -0.18 0.06 15 1 0.04 0.26 0.05 -0.06 -0.32 -0.04 -0.02 -0.18 -0.06 16 1 -0.30 0.19 -0.03 0.33 -0.16 0.03 0.12 -0.01 -0.06 31 32 33 A' A" A" Frequencies -- 1687.1596 1747.3671 3301.8415 Red. masses -- 1.2704 2.8508 1.0713 Frc consts -- 2.1307 5.1284 6.8814 IR Inten -- 7.3150 0.0000 0.4816 Raman Activ -- 12.2743 22.1729 20.7613 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 0.01 0.03 0.12 -0.02 0.01 0.02 0.00 2 6 0.02 -0.03 -0.02 0.00 -0.22 0.00 0.04 0.00 -0.01 3 6 -0.04 0.08 0.00 -0.03 0.12 0.02 0.00 -0.02 0.00 4 6 -0.04 0.08 0.00 0.03 -0.12 0.02 0.00 0.02 0.00 5 6 0.02 -0.03 0.02 0.00 0.22 0.00 -0.04 0.00 -0.01 6 6 -0.03 -0.03 -0.01 -0.03 -0.12 -0.02 -0.01 -0.02 0.00 7 1 0.22 0.12 -0.03 -0.20 0.00 -0.01 0.14 -0.23 -0.05 8 1 0.03 0.08 0.00 0.00 0.38 0.00 -0.54 0.00 0.09 9 1 0.03 0.08 0.00 0.00 -0.38 0.00 0.54 0.00 0.09 10 1 -0.04 0.19 -0.03 -0.07 0.30 -0.01 0.20 0.01 0.00 11 1 0.22 0.12 0.03 0.20 0.00 -0.01 -0.14 0.23 -0.05 12 1 -0.04 0.19 0.03 0.07 -0.30 -0.01 -0.20 -0.01 0.00 13 1 0.40 -0.17 0.01 0.20 0.00 0.01 0.12 0.20 -0.04 14 1 -0.08 -0.42 0.09 -0.08 -0.30 0.02 -0.16 0.01 0.00 15 1 -0.08 -0.42 -0.09 0.08 0.30 0.02 0.16 -0.01 0.00 16 1 0.40 -0.17 -0.01 -0.20 0.00 0.01 -0.12 -0.20 -0.04 34 35 36 A" A' A" Frequencies -- 3302.8532 3307.0922 3308.8971 Red. masses -- 1.0590 1.0816 1.0749 Frc consts -- 6.8065 6.9698 6.9342 IR Inten -- 0.0169 27.4318 31.0066 Raman Activ -- 27.0852 77.8524 2.0203 Depolar (P) -- 0.7500 0.6994 0.7500 Depolar (U) -- 0.8571 0.8231 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 0.00 0.00 -0.01 0.00 0.02 0.02 0.00 2 6 0.00 0.00 0.00 -0.05 0.00 0.01 -0.04 0.00 0.01 3 6 -0.02 0.03 0.00 0.00 0.01 0.00 0.02 -0.02 0.00 4 6 0.02 -0.03 0.00 0.00 0.01 0.00 -0.02 0.02 0.00 5 6 0.00 0.00 0.00 -0.05 0.00 -0.01 0.04 0.00 0.01 6 6 -0.02 -0.03 0.00 0.00 -0.01 0.00 -0.02 -0.02 0.00 7 1 0.15 -0.25 -0.05 -0.09 0.15 0.03 0.10 -0.17 -0.03 8 1 0.03 0.00 -0.01 0.64 0.00 -0.11 0.40 0.00 -0.07 9 1 -0.03 0.00 -0.01 0.64 0.00 0.11 -0.40 0.00 -0.07 10 1 0.39 0.02 0.00 0.06 0.00 0.00 0.35 0.02 0.00 11 1 -0.15 0.25 -0.05 -0.09 0.15 -0.03 -0.10 0.17 -0.03 12 1 -0.39 -0.02 0.00 0.06 0.00 0.00 -0.35 -0.02 0.00 13 1 -0.16 -0.27 0.06 -0.09 -0.15 0.03 0.10 0.18 -0.03 14 1 0.39 -0.02 0.00 0.06 0.00 0.00 -0.36 0.02 0.00 15 1 -0.39 0.02 0.00 0.06 0.00 0.00 0.36 -0.02 0.00 16 1 0.16 0.27 0.06 -0.09 -0.15 -0.03 -0.10 -0.18 -0.03 37 38 39 A' A' A" Frequencies -- 3317.4513 3324.5692 3379.6707 Red. masses -- 1.0557 1.0643 1.1151 Frc consts -- 6.8454 6.9310 7.5041 IR Inten -- 31.0052 1.1191 0.0013 Raman Activ -- 0.3958 361.8362 23.4419 Depolar (P) -- 0.4924 0.0783 0.7500 Depolar (U) -- 0.6599 0.1453 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 0.01 -0.02 -0.03 0.00 0.04 -0.03 -0.01 2 6 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 3 6 -0.02 0.03 -0.01 -0.02 0.03 0.00 -0.04 -0.03 0.01 4 6 -0.02 0.03 0.01 -0.02 0.03 0.00 0.04 0.03 0.01 5 6 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 6 6 0.02 0.03 -0.01 -0.02 -0.03 0.00 -0.04 0.03 -0.01 7 1 0.17 -0.29 -0.06 -0.15 0.26 0.05 -0.19 0.35 0.07 8 1 0.01 0.00 0.00 -0.22 0.00 0.04 0.00 0.00 0.00 9 1 0.01 0.00 0.00 -0.22 0.00 -0.04 0.00 0.00 0.00 10 1 -0.37 -0.02 0.00 0.35 0.02 0.00 0.31 0.03 0.00 11 1 0.17 -0.29 0.06 -0.15 0.26 -0.05 0.19 -0.35 0.07 12 1 -0.37 -0.02 0.00 0.35 0.02 0.00 -0.31 -0.03 0.00 13 1 -0.17 -0.28 0.06 -0.16 -0.27 0.06 0.18 0.33 -0.07 14 1 0.36 -0.02 0.00 0.36 -0.02 0.00 0.30 -0.02 0.00 15 1 0.36 -0.02 0.00 0.36 -0.02 0.00 -0.30 0.02 0.00 16 1 -0.17 -0.28 -0.06 -0.16 -0.27 -0.06 -0.18 -0.33 -0.07 40 41 42 A" A' A' Frequencies -- 3383.7686 3396.7268 3403.5509 Red. masses -- 1.1148 1.1140 1.1139 Frc consts -- 7.5206 7.5726 7.6024 IR Inten -- 1.5585 12.4859 40.1561 Raman Activ -- 36.1010 92.2017 97.5327 Depolar (P) -- 0.7500 0.7499 0.6055 Depolar (U) -- 0.8571 0.8571 0.7543 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.03 0.01 -0.04 0.02 0.01 0.04 -0.02 0.00 2 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 3 6 -0.04 -0.03 0.01 0.04 0.02 -0.01 0.04 0.02 0.00 4 6 0.04 0.03 0.01 0.04 0.02 0.01 0.04 0.02 0.00 5 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 6 6 0.04 -0.03 0.01 -0.04 0.02 -0.01 0.04 -0.02 0.00 7 1 0.18 -0.32 -0.07 0.18 -0.32 -0.07 -0.16 0.29 0.06 8 1 0.15 0.00 -0.03 0.00 0.00 0.00 -0.13 0.00 0.02 9 1 -0.15 0.00 -0.03 0.00 0.00 0.00 -0.13 0.00 -0.02 10 1 -0.29 -0.03 0.00 0.35 0.03 0.00 -0.33 -0.03 0.00 11 1 -0.18 0.32 -0.07 0.18 -0.32 0.07 -0.16 0.29 -0.06 12 1 0.29 0.03 0.00 0.35 0.03 0.00 -0.33 -0.03 0.00 13 1 0.19 0.34 -0.07 -0.17 -0.31 0.07 -0.17 -0.31 0.07 14 1 0.31 -0.03 0.00 -0.33 0.03 0.00 -0.35 0.03 0.00 15 1 -0.31 0.03 0.00 -0.33 0.03 0.00 -0.35 0.03 0.00 16 1 -0.19 -0.34 -0.07 -0.17 -0.31 -0.07 -0.17 -0.31 -0.07 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 398.05897 480.12424 758.34076 X 0.00000 0.00002 1.00000 Y 0.00000 1.00000 -0.00002 Z 1.00000 0.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21759 0.18040 0.11421 Rotational constants (GHZ): 4.53385 3.75890 2.37986 1 imaginary frequencies ignored. Zero-point vibrational energy 398730.1 (Joules/Mol) 95.29878 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 223.81 549.55 568.63 635.77 660.71 (Kelvin) 661.34 710.95 1235.02 1245.06 1254.66 1274.80 1411.76 1561.35 1590.84 1610.30 1627.17 1669.94 1672.73 1709.46 1723.92 1753.06 2009.26 2018.48 2039.43 2048.30 2277.65 2301.76 2404.80 2427.20 2427.44 2514.07 4750.61 4752.06 4758.16 4760.76 4773.07 4783.31 4862.59 4868.48 4887.13 4896.94 Zero-point correction= 0.151868 (Hartree/Particle) Thermal correction to Energy= 0.157497 Thermal correction to Enthalpy= 0.158441 Thermal correction to Gibbs Free Energy= 0.123024 Sum of electronic and zero-point Energies= -231.450934 Sum of electronic and thermal Energies= -231.445305 Sum of electronic and thermal Enthalpies= -231.444361 Sum of electronic and thermal Free Energies= -231.479779 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.831 21.562 74.543 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.474 Vibrational 97.053 15.600 8.939 Vibration 1 0.620 1.896 2.603 Vibration 2 0.751 1.509 1.031 Vibration 3 0.762 1.480 0.980 Vibration 4 0.802 1.379 0.821 Vibration 5 0.817 1.341 0.768 Vibration 6 0.818 1.340 0.767 Vibration 7 0.850 1.263 0.673 Q Log10(Q) Ln(Q) Total Bot 0.258917D-56 -56.586840 -130.296015 Total V=0 0.185167D+14 13.267564 30.549695 Vib (Bot) 0.650030D-69 -69.187067 -159.309108 Vib (Bot) 1 0.130140D+01 0.114411 0.263442 Vib (Bot) 2 0.472721D+00 -0.325395 -0.749250 Vib (Bot) 3 0.452555D+00 -0.344328 -0.792845 Vib (Bot) 4 0.390624D+00 -0.408241 -0.940009 Vib (Bot) 5 0.370627D+00 -0.431063 -0.992560 Vib (Bot) 6 0.370142D+00 -0.431631 -0.993868 Vib (Bot) 7 0.334337D+00 -0.475815 -1.095605 Vib (V=0) 0.464877D+01 0.667338 1.536602 Vib (V=0) 1 0.189415D+01 0.277414 0.638768 Vib (V=0) 2 0.118809D+01 0.074849 0.172345 Vib (V=0) 3 0.117439D+01 0.069814 0.160752 Vib (V=0) 4 0.113450D+01 0.054804 0.126190 Vib (V=0) 5 0.112239D+01 0.050142 0.115457 Vib (V=0) 6 0.112210D+01 0.050031 0.115200 Vib (V=0) 7 0.110148D+01 0.041978 0.096657 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.136279D+06 5.134429 11.822460 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000052875 0.000035374 0.000070034 2 6 -0.000015849 -0.000023407 0.000062918 3 6 0.000111657 -0.000020984 -0.000124999 4 6 -0.000065167 0.000136965 -0.000074339 5 6 -0.000002054 -0.000035729 0.000058966 6 6 0.000058337 -0.000063966 0.000038172 7 1 -0.000012839 0.000015118 0.000018306 8 1 -0.000003986 -0.000010216 -0.000010899 9 1 -0.000012776 -0.000002365 -0.000008380 10 1 0.000014507 -0.000027839 0.000008947 11 1 0.000020765 -0.000014899 0.000008679 12 1 -0.000024654 0.000007142 0.000020167 13 1 -0.000006013 0.000013553 -0.000008821 14 1 -0.000004285 -0.000008679 -0.000024174 15 1 -0.000015342 0.000001198 -0.000021006 16 1 0.000010575 -0.000001264 -0.000013573 ------------------------------------------------------------------- Cartesian Forces: Max 0.000136965 RMS 0.000043422 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000142676 RMS 0.000034977 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.07808 0.00294 0.00916 0.01563 0.01653 Eigenvalues --- 0.01701 0.03078 0.03117 0.03760 0.03993 Eigenvalues --- 0.04921 0.04996 0.05484 0.05884 0.06443 Eigenvalues --- 0.06455 0.06621 0.06644 0.06911 0.07535 Eigenvalues --- 0.08516 0.08739 0.10152 0.13072 0.13197 Eigenvalues --- 0.14248 0.16303 0.22091 0.38546 0.38606 Eigenvalues --- 0.38958 0.39088 0.39275 0.39608 0.39764 Eigenvalues --- 0.39800 0.39879 0.40184 0.40262 0.47995 Eigenvalues --- 0.48485 0.57743 Eigenvectors required to have negative eigenvalues: R2 R7 R13 R1 R10 1 -0.55556 0.55495 0.15014 0.15014 -0.14994 R5 D6 D41 D34 D21 1 -0.14994 -0.11746 0.11746 0.11738 -0.11738 Angle between quadratic step and forces= 78.11 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00035200 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000006 ClnCor: largest displacement from symmetrization is 1.36D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61092 -0.00007 0.00000 -0.00037 -0.00037 2.61055 R2 4.04349 -0.00011 0.00000 0.00049 0.00049 4.04398 R3 2.02949 -0.00001 0.00000 -0.00005 -0.00005 2.02944 R4 2.03005 0.00001 0.00000 -0.00002 -0.00002 2.03003 R5 2.61052 -0.00014 0.00000 0.00003 0.00003 2.61055 R6 2.03409 -0.00001 0.00000 -0.00004 -0.00004 2.03404 R7 4.04449 0.00010 0.00000 -0.00050 -0.00050 4.04398 R8 2.02947 -0.00001 0.00000 -0.00002 -0.00002 2.02944 R9 2.02999 0.00001 0.00000 0.00005 0.00005 2.03003 R10 2.61052 -0.00014 0.00000 0.00003 0.00003 2.61055 R11 2.02999 0.00001 0.00000 0.00005 0.00005 2.03003 R12 2.02947 -0.00001 0.00000 -0.00002 -0.00002 2.02944 R13 2.61092 -0.00007 0.00000 -0.00037 -0.00037 2.61055 R14 2.03409 -0.00001 0.00000 -0.00004 -0.00004 2.03404 R15 2.03005 0.00001 0.00000 -0.00002 -0.00002 2.03003 R16 2.02949 -0.00001 0.00000 -0.00005 -0.00005 2.02944 A1 1.80443 0.00004 0.00000 -0.00002 -0.00002 1.80442 A2 2.08786 0.00000 0.00000 0.00024 0.00024 2.08810 A3 2.07436 0.00000 0.00000 0.00002 0.00002 2.07439 A4 1.76446 -0.00003 0.00000 -0.00040 -0.00040 1.76406 A5 1.59576 -0.00002 0.00000 -0.00064 -0.00064 1.59512 A6 2.00140 0.00001 0.00000 0.00026 0.00025 2.00165 A7 2.12417 -0.00009 0.00000 -0.00038 -0.00038 2.12379 A8 2.04972 0.00003 0.00000 0.00017 0.00017 2.04989 A9 2.04964 0.00005 0.00000 0.00025 0.00025 2.04989 A10 1.80427 0.00001 0.00000 0.00014 0.00014 1.80442 A11 2.08809 0.00000 0.00000 0.00001 0.00001 2.08810 A12 2.07469 -0.00001 0.00000 -0.00030 -0.00030 2.07439 A13 1.76406 0.00000 0.00000 0.00000 0.00000 1.76406 A14 1.59476 0.00000 0.00000 0.00037 0.00037 1.59512 A15 2.00162 0.00001 0.00000 0.00004 0.00004 2.00165 A16 1.80427 0.00001 0.00000 0.00014 0.00014 1.80442 A17 1.59476 0.00000 0.00000 0.00037 0.00037 1.59512 A18 1.76406 0.00000 0.00000 0.00000 0.00000 1.76406 A19 2.07469 -0.00001 0.00000 -0.00030 -0.00030 2.07439 A20 2.08809 0.00000 0.00000 0.00001 0.00001 2.08810 A21 2.00162 0.00001 0.00000 0.00004 0.00004 2.00165 A22 2.12417 -0.00009 0.00000 -0.00038 -0.00038 2.12379 A23 2.04964 0.00005 0.00000 0.00025 0.00025 2.04989 A24 2.04972 0.00003 0.00000 0.00017 0.00017 2.04989 A25 1.80443 0.00004 0.00000 -0.00002 -0.00002 1.80442 A26 1.59576 -0.00002 0.00000 -0.00064 -0.00064 1.59512 A27 1.76446 -0.00003 0.00000 -0.00040 -0.00040 1.76406 A28 2.07436 0.00000 0.00000 0.00002 0.00002 2.07439 A29 2.08786 0.00000 0.00000 0.00024 0.00024 2.08810 A30 2.00140 0.00001 0.00000 0.00026 0.00025 2.00165 D1 1.13011 0.00001 0.00000 0.00004 0.00004 1.13015 D2 -1.63784 0.00001 0.00000 -0.00016 -0.00016 -1.63801 D3 3.07229 0.00000 0.00000 -0.00035 -0.00035 3.07194 D4 0.30434 -0.00001 0.00000 -0.00055 -0.00055 0.30379 D5 -0.60179 0.00001 0.00000 0.00080 0.00080 -0.60100 D6 2.91344 0.00001 0.00000 0.00060 0.00060 2.91404 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09685 0.00000 0.00000 0.00016 0.00016 -2.09669 D9 2.17060 0.00000 0.00000 0.00010 0.00010 2.17070 D10 -2.17060 0.00000 0.00000 -0.00010 -0.00010 -2.17070 D11 2.01573 0.00000 0.00000 0.00007 0.00007 2.01580 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09685 0.00000 0.00000 -0.00016 -0.00016 2.09669 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01573 0.00000 0.00000 -0.00007 -0.00007 -2.01580 D16 -1.13003 0.00001 0.00000 -0.00012 -0.00012 -1.13015 D17 -3.07173 0.00001 0.00000 -0.00022 -0.00022 -3.07194 D18 0.60069 0.00001 0.00000 0.00030 0.00030 0.60100 D19 1.63794 0.00001 0.00000 0.00006 0.00006 1.63801 D20 -0.30375 0.00000 0.00000 -0.00004 -0.00004 -0.30379 D21 -2.91452 0.00000 0.00000 0.00048 0.00048 -2.91404 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09687 -0.00001 0.00000 -0.00019 -0.00019 2.09669 D24 -2.17063 0.00000 0.00000 -0.00007 -0.00007 -2.17070 D25 2.17063 0.00000 0.00000 0.00007 0.00007 2.17070 D26 -2.01568 -0.00001 0.00000 -0.00012 -0.00012 -2.01580 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09687 0.00001 0.00000 0.00019 0.00019 -2.09669 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01568 0.00001 0.00000 0.00012 0.00012 2.01580 D31 1.13003 -0.00001 0.00000 0.00012 0.00012 1.13015 D32 -1.63794 -0.00001 0.00000 -0.00006 -0.00006 -1.63801 D33 -0.60069 -0.00001 0.00000 -0.00030 -0.00030 -0.60100 D34 2.91452 0.00000 0.00000 -0.00048 -0.00048 2.91404 D35 3.07173 -0.00001 0.00000 0.00022 0.00022 3.07194 D36 0.30375 0.00000 0.00000 0.00004 0.00004 0.30379 D37 -1.13011 -0.00001 0.00000 -0.00004 -0.00004 -1.13015 D38 0.60179 -0.00001 0.00000 -0.00080 -0.00080 0.60100 D39 -3.07229 0.00000 0.00000 0.00035 0.00035 -3.07194 D40 1.63784 -0.00001 0.00000 0.00016 0.00016 1.63801 D41 -2.91344 -0.00001 0.00000 -0.00060 -0.00060 -2.91404 D42 -0.30434 0.00001 0.00000 0.00055 0.00055 -0.30379 Item Value Threshold Converged? Maximum Force 0.000143 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.001352 0.001800 YES RMS Displacement 0.000352 0.001200 YES Predicted change in Energy=-8.946250D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3816 -DE/DX = -0.0001 ! ! R2 R(1,6) 2.1397 -DE/DX = -0.0001 ! ! R3 R(1,7) 1.074 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0743 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3814 -DE/DX = -0.0001 ! ! R6 R(2,8) 1.0764 -DE/DX = 0.0 ! ! R7 R(3,4) 2.1402 -DE/DX = 0.0001 ! ! R8 R(3,13) 1.0739 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0742 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3814 -DE/DX = -0.0001 ! ! R11 R(4,15) 1.0742 -DE/DX = 0.0 ! ! R12 R(4,16) 1.0739 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3816 -DE/DX = -0.0001 ! ! R14 R(5,9) 1.0764 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0743 -DE/DX = 0.0 ! ! R16 R(6,11) 1.074 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.3864 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.6253 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.8522 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.0958 -DE/DX = 0.0 ! ! A5 A(6,1,12) 91.4305 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.6716 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.706 -DE/DX = -0.0001 ! ! A8 A(1,2,8) 117.4403 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.4359 -DE/DX = 0.0001 ! ! A10 A(2,3,4) 103.3773 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.6387 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.8709 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.0734 -DE/DX = 0.0 ! ! A14 A(4,3,14) 91.373 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.6841 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.3773 -DE/DX = 0.0 ! ! A17 A(3,4,15) 91.373 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.0734 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.8709 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.6387 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.6841 -DE/DX = 0.0 ! ! A22 A(4,5,6) 121.706 -DE/DX = -0.0001 ! ! A23 A(4,5,9) 117.4359 -DE/DX = 0.0001 ! ! A24 A(6,5,9) 117.4403 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.3864 -DE/DX = 0.0 ! ! A26 A(1,6,10) 91.4305 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.0958 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.8522 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.6253 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.6716 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.7506 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -93.8416 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 176.0294 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 17.4372 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -34.4803 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 166.9275 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -120.1408 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.3664 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.3664 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.4928 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) 0.0 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 120.1408 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) 0.0 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.4928 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -64.746 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -175.9969 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 34.4172 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 93.8471 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -17.4038 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -166.9897 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) 120.1421 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) -124.3681 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) 124.3681 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) -115.4899 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) 0.0 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) -120.1421 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) 0.0 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) 115.4899 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 64.746 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -93.8471 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -34.4172 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 166.9897 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 175.9969 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 17.4038 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -64.7506 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 34.4803 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -176.0294 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 93.8416 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -166.9275 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -17.4372 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-261|Freq|RHF|3-21G|C6H10|JL8013|13-Oct-2015 |0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Ti tle Card Required||0,1|C,0.2511990698,-0.4893965319,-2.5019245021|C,0. 9146716385,-0.6239376932,-1.2975036917|C,0.3020014642,-1.1748659935,-0 .1886972517|C,-1.2589427006,0.2194527469,0.2585123744|C,-1.1124723285, 1.186815623,-0.7167280841|C,-1.3093599432,0.9045781704,-2.0548252216|H ,0.7375743991,0.0015207004,-3.3240136021|H,1.769890112,0.0076057557,-1 .1290534126|H,-0.5155850476,2.0491142975,-0.4742660634|H,-2.0630912335 ,0.189679366,-2.3283846004|H,-1.1244658447,1.6647945483,-2.7905401184| H,-0.4634139355,-1.2392378788,-2.7866912475|H,0.8265198072,-1.20471103 38,0.7479737589|H,-0.4102492578,-1.9666013523,-0.3294365655|H,-2.00873 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00013696,0.00007434,0.00000205,0.00003573,-0.00005897,-0.00005834,0.00 006397,-0.00003817,0.00001284,-0.00001512,-0.00001831,0.00000399,0.000 01022,0.00001090,0.00001278,0.00000237,0.00000838,-0.00001451,0.000027 84,-0.00000895,-0.00002077,0.00001490,-0.00000868,0.00002465,-0.000007 14,-0.00002017,0.00000601,-0.00001355,0.00000882,0.00000428,0.00000868 ,0.00002417,0.00001534,-0.00000120,0.00002101,-0.00001057,0.00000126,0 .00001357|||@ It takes a long time to grow an old friend. -- John Leonard Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 13 13:42:27 2015.