Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9540. 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 14-Nov-2017 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\3_DA_TSopt.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.57895 1.90283 0. C 2.48565 2.79724 0.4642 C 3.71499 2.36989 1.11626 C 3.9779 0.94266 1.22734 C 2.97353 0.02821 0.69067 C 1.83181 0.48378 0.12042 H 5.4682 3.09195 2.17952 H 0.65082 2.21837 -0.47058 H 2.31757 3.87105 0.37482 C 4.67802 3.2909 1.4635 C 5.18171 0.46523 1.68286 H 3.17322 -1.03811 0.78623 H 1.07474 -0.20027 -0.2632 H 5.4194 -0.58947 1.67127 O 6.02604 2.77183 0.08024 O 7.83425 0.9292 0.40703 S 6.56736 1.42148 -0.02757 H 5.81405 1.0111 2.37232 H 4.59294 4.33735 1.19171 Add virtual bond connecting atoms O15 and C10 Dist= 3.78D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3556 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4464 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0874 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4557 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0906 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4555 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3771 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4605 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3728 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3551 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0891 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0901 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0847 calculate D2E/DX2 analytically ! ! R14 R(10,15) 2.0 calculate D2E/DX2 analytically ! ! R15 R(10,19) 1.0845 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0812 calculate D2E/DX2 analytically ! ! R17 R(11,18) 1.0831 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.4588 calculate D2E/DX2 analytically ! ! R19 R(16,17) 1.427 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.1243 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.846 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 118.0296 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6378 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.233 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 117.1251 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 118.3337 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.4768 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 120.6823 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 117.4971 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 121.651 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.4792 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.571 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 117.0462 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.3723 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.8078 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.7065 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.4857 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 123.5875 calculate D2E/DX2 analytically ! ! A20 A(3,10,15) 97.0869 calculate D2E/DX2 analytically ! ! A21 A(3,10,19) 121.8231 calculate D2E/DX2 analytically ! ! A22 A(7,10,15) 85.2938 calculate D2E/DX2 analytically ! ! A23 A(7,10,19) 113.5503 calculate D2E/DX2 analytically ! ! A24 A(15,10,19) 97.4683 calculate D2E/DX2 analytically ! ! A25 A(4,11,14) 121.9016 calculate D2E/DX2 analytically ! ! A26 A(4,11,18) 123.222 calculate D2E/DX2 analytically ! ! A27 A(14,11,18) 111.7212 calculate D2E/DX2 analytically ! ! A28 A(10,15,17) 122.7834 calculate D2E/DX2 analytically ! ! A29 A(15,17,16) 128.7755 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -1.3016 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.4496 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 178.8132 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.4356 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.2506 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 179.8072 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.639 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -0.3033 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 1.8543 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 173.7403 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -178.8673 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -6.9814 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.8914 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 172.1286 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -172.76 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 0.26 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 162.3401 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,15) -108.6161 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,19) -5.2422 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) -25.9658 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,15) 63.078 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,19) 166.4519 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) -0.5924 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) -179.4298 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) -173.6982 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) 7.4643 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) -173.5608 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,18) 28.1919 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,14) -0.7461 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,18) -158.9934 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 1.2006 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) -178.8593 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) 179.9879 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) -0.0721 calculate D2E/DX2 analytically ! ! D35 D(3,10,15,17) -57.7621 calculate D2E/DX2 analytically ! ! D36 D(7,10,15,17) 65.5446 calculate D2E/DX2 analytically ! ! D37 D(19,10,15,17) 178.7198 calculate D2E/DX2 analytically ! ! D38 D(10,15,17,16) -102.1715 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 96 maximum allowed number of steps= 114. 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 1.578947 1.902834 0.000000 2 6 0 2.485650 2.797245 0.464201 3 6 0 3.714992 2.369886 1.116258 4 6 0 3.977903 0.942657 1.227343 5 6 0 2.973528 0.028209 0.690666 6 6 0 1.831809 0.483782 0.120419 7 1 0 5.468199 3.091948 2.179525 8 1 0 0.650819 2.218372 -0.470576 9 1 0 2.317570 3.871053 0.374822 10 6 0 4.678022 3.290905 1.463497 11 6 0 5.181710 0.465235 1.682856 12 1 0 3.173224 -1.038107 0.786228 13 1 0 1.074738 -0.200268 -0.263195 14 1 0 5.419396 -0.589465 1.671274 15 8 0 6.026043 2.771829 0.080241 16 8 0 7.834253 0.929205 0.407028 17 16 0 6.567357 1.421484 -0.027574 18 1 0 5.814051 1.011104 2.372324 19 1 0 4.592937 4.337351 1.191706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355568 0.000000 3 C 2.454966 1.455711 0.000000 4 C 2.860647 2.499740 1.455488 0.000000 5 C 2.436410 2.820793 2.492860 1.460482 0.000000 6 C 1.446426 2.428540 2.845253 2.457960 1.355083 7 H 4.614174 3.453228 2.173855 2.783358 4.222154 8 H 1.087395 2.139043 3.454006 3.947134 3.397098 9 H 2.135402 1.090552 2.180830 3.472607 3.911200 10 C 3.697679 2.459428 1.377054 2.461748 3.761350 11 C 4.228309 3.767244 2.469816 1.372798 2.459980 12 H 3.436424 3.909781 3.466533 2.183006 1.089055 13 H 2.178655 3.391882 3.934403 3.457795 2.137161 14 H 4.873783 4.640441 3.459884 2.149971 2.706545 15 O 4.531915 3.561243 2.564341 2.976002 4.149448 16 O 6.343696 5.665721 4.421185 3.942656 4.951655 17 S 5.011656 4.335308 3.216178 2.917081 3.920802 18 H 4.935505 4.231960 2.798221 2.164973 3.444216 19 H 4.053538 2.709585 2.155783 3.450143 4.630576 6 7 8 9 10 6 C 0.000000 7 H 4.926031 0.000000 8 H 2.180095 5.567164 0.000000 9 H 3.431368 3.713546 2.494817 0.000000 10 C 4.217194 1.084739 4.594489 2.663366 0.000000 11 C 3.696402 2.688564 5.314107 4.638302 2.878581 12 H 2.135144 4.926007 4.306592 5.000125 4.632867 13 H 1.090064 6.008999 2.464251 4.304341 5.305979 14 H 4.053121 3.716652 5.933869 5.585547 3.956018 15 O 4.777905 2.195600 5.431643 3.879155 1.999999 16 O 6.025768 3.662979 7.350773 6.252143 4.081121 17 S 4.829762 2.978235 5.986376 4.921687 3.047559 18 H 4.605149 2.118182 6.016522 4.939099 2.704445 19 H 4.860193 1.814635 4.774259 2.462119 1.084509 11 12 13 14 15 11 C 0.000000 12 H 2.664206 0.000000 13 H 4.593172 2.491366 0.000000 14 H 1.081213 2.455580 4.771760 0.000000 15 O 2.932857 4.811716 5.785044 3.767984 0.000000 16 O 2.979763 5.073391 6.885924 3.120290 2.602244 17 S 2.400000 4.269895 5.731881 2.871901 1.458793 18 H 1.083141 3.699856 5.556480 1.791381 2.898058 19 H 3.947298 5.574544 5.923213 5.018619 2.395831 16 17 18 19 16 O 0.000000 17 S 1.426970 0.000000 18 H 2.819630 2.548606 0.000000 19 H 4.768365 3.726561 3.734822 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.000671 0.326260 -0.589665 2 6 0 -2.093968 1.220671 -0.125464 3 6 0 -0.864626 0.793312 0.526593 4 6 0 -0.601715 -0.633917 0.637678 5 6 0 -1.606090 -1.548365 0.101001 6 6 0 -2.747809 -1.092792 -0.469246 7 1 0 0.888581 1.515374 1.589860 8 1 0 -3.928799 0.641798 -1.060241 9 1 0 -2.262048 2.294479 -0.214843 10 6 0 0.098404 1.714331 0.873832 11 6 0 0.602092 -1.111339 1.093191 12 1 0 -1.406394 -2.614681 0.196563 13 1 0 -3.504880 -1.776842 -0.852860 14 1 0 0.839778 -2.166039 1.081609 15 8 0 1.446425 1.195255 -0.509424 16 8 0 3.254635 -0.647369 -0.182637 17 16 0 1.987739 -0.155090 -0.617239 18 1 0 1.234433 -0.565470 1.782659 19 1 0 0.013319 2.760777 0.602041 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0170947 0.6905357 0.5924150 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -5.670446292094 0.616542080791 -1.114305274251 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -3.957025864480 2.306733846270 -0.237092513640 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -1.633906196064 1.499142274482 0.995116639391 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -1.137076526422 -1.197929686108 1.205036866863 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -3.035070286539 -2.925985886059 0.190864315044 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -5.192606479687 -2.065077588382 -0.886746343055 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 1.679174947731 2.863641560887 3.004400075526 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 -7.424354002340 1.212822561837 -2.003565038960 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -4.274650944356 4.335936899431 -0.405994345671 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 0.185956837631 3.239615868261 1.651303252048 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 1.137788981064 -2.100126615182 2.065831686832 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 -2.657699624628 -4.941031113638 0.371450323755 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 -6.623263389239 -3.357744687159 -1.611671743796 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 1.586950339720 -4.093220787134 2.043944878761 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O15 Shell 15 SP 6 bf 39 - 42 2.733347306209 2.258704274957 -0.962671759622 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O16 Shell 16 SP 6 bf 43 - 46 6.150368845023 -1.223350600019 -0.345133825835 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom S17 Shell 17 SPD 6 bf 47 - 55 3.756282406765 -0.293078004588 -1.166412582640 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom H18 Shell 18 S 6 bf 56 - 56 2.332740338668 -1.068583752888 3.368737384220 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 0.025169575898 5.217112228130 1.137692696665 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4748483507 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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(RPM6) = -0.356311415374E-02 A.U. after 22 cycles NFock= 21 Conv=0.76D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.65D-03 Max=6.89D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.31D-03 Max=9.05D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.47D-04 Max=5.80D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.52D-05 Max=8.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.89D-05 Max=2.84D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.75D-06 Max=9.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.50D-06 Max=2.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.12D-07 Max=6.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 44 RMS=1.66D-07 Max=1.27D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=3.48D-08 Max=3.38D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.98D-09 Max=5.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17033 -1.10102 -1.08251 -1.01650 -0.99013 Alpha occ. eigenvalues -- -0.90384 -0.84757 -0.77481 -0.75076 -0.71702 Alpha occ. eigenvalues -- -0.63538 -0.61214 -0.59172 -0.56592 -0.54707 Alpha occ. eigenvalues -- -0.54125 -0.52932 -0.51816 -0.51250 -0.49644 Alpha occ. eigenvalues -- -0.48079 -0.45683 -0.44769 -0.43500 -0.42975 Alpha occ. eigenvalues -- -0.39915 -0.37749 -0.34517 -0.31021 Alpha virt. eigenvalues -- -0.03512 -0.01762 0.02045 0.03125 0.04160 Alpha virt. eigenvalues -- 0.08913 0.09988 0.14111 0.14241 0.15937 Alpha virt. eigenvalues -- 0.16801 0.18096 0.18655 0.19129 0.20448 Alpha virt. eigenvalues -- 0.20629 0.20947 0.21162 0.21441 0.22160 Alpha virt. eigenvalues -- 0.22343 0.22484 0.23730 0.27420 0.28382 Alpha virt. eigenvalues -- 0.28937 0.29533 0.32613 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17033 -1.10102 -1.08251 -1.01650 -0.99013 1 1 C 1S 0.00566 0.26711 -0.18999 0.35302 0.20187 2 1PX 0.00411 0.09505 -0.05623 0.03533 0.05595 3 1PY -0.00084 -0.02170 0.01846 -0.06371 0.12925 4 1PZ 0.00173 0.04775 -0.02906 0.01794 0.02913 5 2 C 1S 0.01060 0.29858 -0.17653 0.11977 0.39359 6 1PX 0.00654 0.03372 0.00627 -0.14349 0.02126 7 1PY -0.00447 -0.09742 0.06316 -0.08566 0.00345 8 1PZ 0.00225 0.01577 0.00077 -0.07154 0.01101 9 3 C 1S 0.04351 0.37759 -0.13124 -0.30024 0.26566 10 1PX 0.02037 -0.00908 0.05759 -0.17298 -0.04890 11 1PY -0.01102 -0.05488 0.03360 -0.02663 0.20936 12 1PZ 0.00157 -0.02374 0.01860 -0.07340 -0.03523 13 4 C 1S 0.06095 0.37371 -0.14586 -0.26350 -0.32872 14 1PX 0.02723 -0.03642 0.05423 -0.15093 -0.04119 15 1PY 0.00755 0.04780 -0.00022 -0.07115 0.18902 16 1PZ -0.00136 -0.03218 0.02118 -0.06483 -0.00454 17 5 C 1S 0.01761 0.29567 -0.18289 0.15832 -0.36657 18 1PX 0.00928 -0.00407 0.02424 -0.15952 -0.05079 19 1PY 0.00754 0.10755 -0.05827 0.02078 -0.01226 20 1PZ 0.00308 -0.00215 0.01001 -0.07859 -0.02471 21 6 C 1S 0.00675 0.27206 -0.19510 0.37679 -0.14021 22 1PX 0.00465 0.07982 -0.04653 0.01878 -0.09282 23 1PY 0.00184 0.05806 -0.03836 0.06038 0.10572 24 1PZ 0.00200 0.04005 -0.02407 0.00995 -0.04562 25 7 H 1S 0.03010 0.08177 0.01120 -0.15922 0.08858 26 8 H 1S 0.00087 0.07557 -0.05777 0.13416 0.08156 27 9 H 1S 0.00297 0.09322 -0.05328 0.02448 0.18156 28 10 C 1S 0.03821 0.20625 -0.01060 -0.36201 0.29130 29 1PX 0.00882 -0.05338 0.04598 0.05330 -0.08706 30 1PY -0.02411 -0.07817 0.00550 0.08557 -0.00892 31 1PZ -0.00532 -0.03064 -0.00691 0.00458 -0.03574 32 11 C 1S 0.08318 0.17226 -0.04675 -0.29028 -0.31378 33 1PX 0.01460 -0.08822 0.02976 0.06893 0.10649 34 1PY 0.02679 0.04846 0.00281 -0.06655 0.00872 35 1PZ -0.02408 -0.03410 0.00862 0.01674 0.04108 36 12 H 1S 0.00667 0.08992 -0.05619 0.04285 -0.16906 37 13 H 1S 0.00116 0.07809 -0.06021 0.14543 -0.05733 38 14 H 1S 0.02995 0.05238 -0.02318 -0.09671 -0.14011 39 15 O 1S 0.39416 0.24058 0.58062 0.14643 0.03256 40 1PX 0.10516 -0.01512 0.05196 0.07088 -0.02218 41 1PY -0.20869 -0.06526 -0.16993 -0.05247 0.01790 42 1PZ 0.00891 0.01574 -0.01403 -0.05432 0.01988 43 16 O 1S 0.48979 -0.28195 -0.46207 -0.03980 0.04978 44 1PX -0.23931 0.08267 0.12419 0.01067 -0.00357 45 1PY 0.11958 -0.02676 -0.02206 0.01168 0.00925 46 1PZ -0.06842 0.03634 0.04780 -0.00831 -0.00828 47 17 S 1S 0.62221 -0.02192 0.05105 0.03822 -0.00990 48 1PX 0.15891 -0.17972 -0.26925 0.00363 0.03752 49 1PY 0.11363 0.12812 0.30860 0.08972 0.01627 50 1PZ 0.12607 -0.01008 -0.04365 -0.04286 -0.01224 51 1D 0 -0.05488 0.00164 -0.01148 -0.01103 -0.00257 52 1D+1 0.02887 -0.01880 -0.02654 0.00223 0.00440 53 1D-1 -0.00790 0.00938 0.01685 0.00120 0.00207 54 1D+2 0.00794 -0.03082 -0.06785 -0.01795 0.00379 55 1D-2 -0.07613 0.00413 -0.00963 -0.01048 -0.00574 56 18 H 1S 0.05109 0.06314 -0.01156 -0.13331 -0.09785 57 19 H 1S 0.00876 0.06958 -0.00379 -0.12855 0.13959 6 7 8 9 10 O O O O O Eigenvalues -- -0.90384 -0.84757 -0.77481 -0.75076 -0.71702 1 1 C 1S -0.24121 0.31912 0.08961 -0.15463 0.20080 2 1PX -0.04318 -0.12926 -0.06727 0.04849 -0.07493 3 1PY -0.20961 -0.12448 -0.23019 -0.04862 0.11670 4 1PZ -0.02370 -0.06817 -0.03380 0.02496 -0.03862 5 2 C 1S -0.29922 -0.16462 -0.27991 0.08688 -0.11153 6 1PX 0.13696 -0.16559 0.07094 0.13295 -0.20990 7 1PY 0.04355 -0.01875 -0.18602 0.06571 -0.06043 8 1PZ 0.06711 -0.08932 0.03932 0.07209 -0.10861 9 3 C 1S 0.09037 -0.21142 0.23602 0.11130 -0.16921 10 1PX 0.15060 0.18179 0.09564 -0.07478 0.12697 11 1PY 0.13223 0.09978 -0.27636 0.10941 -0.07124 12 1PZ 0.06503 0.08329 0.05774 -0.02686 0.07205 13 4 C 1S -0.15998 -0.15767 0.18574 -0.16726 0.14160 14 1PX -0.14283 0.24014 -0.01126 0.05168 -0.11401 15 1PY 0.04244 -0.04516 0.32396 0.06215 -0.11377 16 1PZ -0.05877 0.10709 0.00647 0.00234 -0.07542 17 5 C 1S 0.26576 -0.21141 -0.29936 -0.01841 0.13358 18 1PX -0.18194 -0.11138 -0.03148 -0.14956 0.20631 19 1PY -0.02911 -0.04699 0.19642 -0.05693 0.03282 20 1PZ -0.08989 -0.06145 -0.01121 -0.08294 0.10226 21 6 C 1S 0.31649 0.25511 0.11568 0.12767 -0.20420 22 1PX 0.07743 -0.18178 -0.14356 0.00491 0.05706 23 1PY -0.16068 0.09944 0.16742 -0.11971 0.13269 24 1PZ 0.03816 -0.09316 -0.07006 -0.00051 0.02867 25 7 H 1S 0.16644 0.18582 -0.07717 -0.08608 0.18424 26 8 H 1S -0.11561 0.20319 0.04440 -0.10965 0.16177 27 9 H 1S -0.12406 -0.06366 -0.24640 0.06245 -0.06239 28 10 C 1S 0.38324 0.25309 -0.15203 -0.07427 0.21882 29 1PX -0.01028 0.10328 -0.04618 -0.13810 0.12559 30 1PY 0.00635 0.03894 -0.18536 -0.04179 0.09328 31 1PZ 0.00129 0.05600 0.00183 -0.00109 0.10963 32 11 C 1S -0.32098 0.33749 -0.16485 0.09818 -0.24795 33 1PX 0.04167 0.08738 -0.06320 0.15471 -0.12862 34 1PY -0.00221 0.00630 0.15690 -0.00347 0.03409 35 1PZ 0.01267 0.05236 -0.02790 0.01511 -0.11276 36 12 H 1S 0.11143 -0.08099 -0.25463 0.00429 0.06952 37 13 H 1S 0.16034 0.17102 0.06414 0.10077 -0.17561 38 14 H 1S -0.14126 0.16303 -0.17417 0.07001 -0.15482 39 15 O 1S 0.05117 -0.03833 -0.07135 -0.43068 -0.26621 40 1PX -0.04154 -0.05034 0.01816 0.09784 0.04954 41 1PY 0.04280 0.02379 -0.05920 -0.25954 -0.13731 42 1PZ 0.04380 0.07307 -0.02809 -0.05461 0.02249 43 16 O 1S 0.06924 -0.03685 -0.02394 -0.43128 -0.26395 44 1PX 0.00694 -0.01445 -0.00810 -0.19898 -0.14021 45 1PY 0.00704 -0.01329 0.01057 0.05808 0.06586 46 1PZ -0.00732 0.02446 -0.01370 -0.05207 -0.07036 47 17 S 1S -0.04162 0.00727 0.04109 0.43715 0.28231 48 1PX 0.04144 -0.04143 -0.00362 -0.07490 -0.00174 49 1PY 0.01306 -0.04948 0.01480 -0.03099 -0.00068 50 1PZ -0.01143 0.06428 -0.02099 -0.00793 -0.03816 51 1D 0 -0.00196 0.01104 -0.00306 0.00734 0.00030 52 1D+1 0.00438 -0.00651 0.00015 -0.00652 -0.00159 53 1D-1 0.00409 0.00184 0.00013 -0.00294 0.00674 54 1D+2 0.00678 0.00542 0.00043 -0.00967 0.00303 55 1D-2 -0.00506 0.00903 -0.00375 0.00720 0.00232 56 18 H 1S -0.12558 0.21375 -0.07084 0.10291 -0.18486 57 19 H 1S 0.17805 0.12451 -0.17666 -0.05596 0.13556 11 12 13 14 15 O O O O O Eigenvalues -- -0.63538 -0.61214 -0.59172 -0.56592 -0.54707 1 1 C 1S -0.04548 -0.02302 0.19288 0.00982 -0.00186 2 1PX 0.32475 0.01174 -0.13172 0.00486 -0.10241 3 1PY -0.05567 0.31319 0.03946 0.01842 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0.94688 25 7 H 1S 0.85570 26 8 H 1S 0.84602 27 9 H 1S 0.85842 28 10 C 1S 1.13804 29 1PX 0.95117 30 1PY 1.06795 31 1PZ 0.90898 32 11 C 1S 1.12770 33 1PX 1.08620 34 1PY 1.17136 35 1PZ 1.16313 36 12 H 1S 0.84003 37 13 H 1S 0.85963 38 14 H 1S 0.82485 39 15 O 1S 1.88497 40 1PX 1.61469 41 1PY 1.50726 42 1PZ 1.62118 43 16 O 1S 1.87463 44 1PX 1.49189 45 1PY 1.62105 46 1PZ 1.63742 47 17 S 1S 1.88306 48 1PX 0.80046 49 1PY 0.82677 50 1PZ 0.82682 51 1D 0 0.07411 52 1D+1 0.05249 53 1D-1 0.04507 54 1D+2 0.09507 55 1D-2 0.20488 56 18 H 1S 0.82393 57 19 H 1S 0.85332 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.226286 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.063942 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.163074 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.792586 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.260884 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.054977 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.855705 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.846023 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.858422 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.066138 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.548398 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.840026 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.859628 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.824849 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.628093 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.624981 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.808739 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.823929 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 O 0.000000 17 S 0.000000 18 H 0.000000 19 H 0.853319 Mulliken charges: 1 1 C -0.226286 2 C -0.063942 3 C -0.163074 4 C 0.207414 5 C -0.260884 6 C -0.054977 7 H 0.144295 8 H 0.153977 9 H 0.141578 10 C -0.066138 11 C -0.548398 12 H 0.159974 13 H 0.140372 14 H 0.175151 15 O -0.628093 16 O -0.624981 17 S 1.191261 18 H 0.176071 19 H 0.146681 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.072309 2 C 0.077636 3 C -0.163074 4 C 0.207414 5 C -0.100910 6 C 0.085395 10 C 0.224838 11 C -0.197177 15 O -0.628093 16 O -0.624981 17 S 1.191261 APT charges: 1 1 C -0.226286 2 C -0.063942 3 C -0.163074 4 C 0.207414 5 C -0.260884 6 C -0.054977 7 H 0.144295 8 H 0.153977 9 H 0.141578 10 C -0.066138 11 C -0.548398 12 H 0.159974 13 H 0.140372 14 H 0.175151 15 O -0.628093 16 O -0.624981 17 S 1.191261 18 H 0.176071 19 H 0.146681 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.072309 2 C 0.077636 3 C -0.163074 4 C 0.207414 5 C -0.100910 6 C 0.085395 10 C 0.224838 11 C -0.197177 15 O -0.628093 16 O -0.624981 17 S 1.191261 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4823 Y= 0.7206 Z= -0.5309 Tot= 2.6387 N-N= 3.374748483507D+02 E-N=-6.034711594111D+02 KE=-3.431267510997D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.170334 -0.901128 2 O -1.101020 -1.065314 3 O -1.082508 -0.909280 4 O -1.016501 -1.013611 5 O -0.990126 -1.003113 6 O -0.903843 -0.908303 7 O -0.847568 -0.860609 8 O -0.774806 -0.776479 9 O -0.750764 -0.651060 10 O -0.717023 -0.690390 11 O -0.635376 -0.620684 12 O -0.612141 -0.578150 13 O -0.591719 -0.608531 14 O -0.565924 -0.452215 15 O -0.547074 -0.407998 16 O -0.541248 -0.436737 17 O -0.529322 -0.525339 18 O -0.518165 -0.431505 19 O -0.512500 -0.528131 20 O -0.496437 -0.472563 21 O -0.480789 -0.444116 22 O -0.456832 -0.436611 23 O -0.447695 -0.340920 24 O -0.435000 -0.429881 25 O -0.429751 -0.288012 26 O -0.399154 -0.383607 27 O -0.377494 -0.365092 28 O -0.345174 -0.288215 29 O -0.310208 -0.338743 30 V -0.035123 -0.290335 31 V -0.017625 -0.168619 32 V 0.020454 -0.145575 33 V 0.031250 -0.252730 34 V 0.041600 -0.204742 35 V 0.089125 -0.174490 36 V 0.099885 -0.102198 37 V 0.141110 -0.213444 38 V 0.142407 -0.210087 39 V 0.159372 -0.223913 40 V 0.168008 -0.197414 41 V 0.180958 -0.223165 42 V 0.186554 -0.204791 43 V 0.191295 -0.215160 44 V 0.204481 -0.221507 45 V 0.206290 -0.235189 46 V 0.209472 -0.257013 47 V 0.211621 -0.241737 48 V 0.214409 -0.238753 49 V 0.221598 -0.221187 50 V 0.223425 -0.212008 51 V 0.224835 -0.223879 52 V 0.237298 -0.256728 53 V 0.274202 -0.063093 54 V 0.283818 -0.119540 55 V 0.289374 -0.097017 56 V 0.295326 -0.102107 57 V 0.326134 -0.035492 Total kinetic energy from orbitals=-3.431267510997D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 130.177 -15.569 106.949 17.168 -1.729 38.815 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009819 0.000016841 0.000003341 2 6 -0.000025775 -0.000022654 -0.000009791 3 6 -0.000035066 0.000049215 -0.000015392 4 6 0.000023609 -0.000065889 0.000006787 5 6 -0.000011816 -0.000005782 -0.000001364 6 6 0.000013184 -0.000009037 0.000009097 7 1 0.000002340 -0.000001042 0.000003156 8 1 -0.000007095 -0.000003710 0.000001204 9 1 0.000008448 -0.000000849 -0.000000050 10 6 0.000713280 -0.000245572 -0.000681362 11 6 0.002693907 0.001871339 -0.003387312 12 1 0.000004752 0.000009416 -0.000000823 13 1 -0.000005088 0.000002039 -0.000004471 14 1 0.000002587 0.000001514 0.000003623 15 8 -0.000680101 0.000255242 0.000686992 16 8 -0.000035299 0.000010380 -0.000026675 17 16 -0.002685946 -0.001878021 0.003409966 18 1 0.000008947 0.000008203 0.000007256 19 1 0.000005312 0.000008369 -0.000004182 ------------------------------------------------------------------- Cartesian Forces: Max 0.003409966 RMS 0.000904654 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012914551 RMS 0.002583843 Search for a saddle point. Step number 1 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.08593 0.00709 0.00852 0.00910 0.01120 Eigenvalues --- 0.01638 0.01983 0.02269 0.02292 0.02450 Eigenvalues --- 0.02544 0.02797 0.03045 0.03272 0.04349 Eigenvalues --- 0.04959 0.06424 0.07049 0.07883 0.08461 Eigenvalues --- 0.10268 0.10711 0.10935 0.10967 0.11182 Eigenvalues --- 0.11215 0.14195 0.14849 0.15034 0.16485 Eigenvalues --- 0.19995 0.23616 0.25803 0.26251 0.26373 Eigenvalues --- 0.26654 0.27394 0.27501 0.27959 0.28061 Eigenvalues --- 0.29296 0.40556 0.41590 0.42437 0.45503 Eigenvalues --- 0.49577 0.61746 0.63725 0.66889 0.70734 Eigenvalues --- 0.85504 Eigenvectors required to have negative eigenvalues: R14 D28 D30 R18 D20 1 -0.71053 0.30482 0.25662 0.21678 -0.18410 A29 R9 R7 D17 D21 1 -0.16324 0.15906 0.14214 -0.13898 -0.13779 RFO step: Lambda0=1.077238287D-03 Lambda=-1.44490441D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02805145 RMS(Int)= 0.00040009 Iteration 2 RMS(Cart)= 0.00056299 RMS(Int)= 0.00017733 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00017733 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56165 0.00023 0.00000 -0.00277 -0.00277 2.55889 R2 2.73335 0.00059 0.00000 0.00302 0.00302 2.73637 R3 2.05488 0.00000 0.00000 0.00055 0.00055 2.05543 R4 2.75090 -0.00033 0.00000 0.00603 0.00603 2.75693 R5 2.06084 0.00000 0.00000 0.00017 0.00017 2.06102 R6 2.75047 -0.00212 0.00000 0.00730 0.00730 2.75777 R7 2.60225 -0.00226 0.00000 -0.01288 -0.01288 2.58937 R8 2.75991 -0.00021 0.00000 0.00120 0.00120 2.76111 R9 2.59421 0.00060 0.00000 -0.00144 -0.00144 2.59277 R10 2.56074 0.00034 0.00000 -0.00160 -0.00160 2.55913 R11 2.05802 -0.00001 0.00000 0.00040 0.00040 2.05842 R12 2.05992 0.00000 0.00000 0.00019 0.00019 2.06011 R13 2.04986 0.00000 0.00000 -0.00194 -0.00194 2.04792 R14 3.77945 -0.00469 0.00000 0.14426 0.14426 3.92371 R15 2.04942 0.00001 0.00000 -0.00174 -0.00174 2.04768 R16 2.04320 0.00000 0.00000 0.00257 0.00257 2.04577 R17 2.04684 0.00001 0.00000 0.00380 0.00380 2.05064 R18 2.75672 0.00047 0.00000 -0.00971 -0.00971 2.74701 R19 2.69658 -0.00004 0.00000 0.00204 0.00204 2.69863 A1 2.09656 0.00001 0.00000 0.00101 0.00101 2.09757 A2 2.12661 0.00000 0.00000 0.00060 0.00060 2.12721 A3 2.06001 -0.00001 0.00000 -0.00161 -0.00161 2.05840 A4 2.12298 -0.00092 0.00000 0.00097 0.00097 2.12395 A5 2.11592 0.00047 0.00000 0.00138 0.00138 2.11729 A6 2.04422 0.00045 0.00000 -0.00234 -0.00234 2.04188 A7 2.06531 0.00109 0.00000 -0.00322 -0.00323 2.06209 A8 2.10272 0.00496 0.00000 -0.00021 -0.00022 2.10250 A9 2.10630 -0.00621 0.00000 0.00417 0.00416 2.11047 A10 2.05071 0.00035 0.00000 0.00028 0.00029 2.05100 A11 2.12321 -0.00289 0.00000 -0.00052 -0.00052 2.12269 A12 2.10276 0.00238 0.00000 -0.00007 -0.00007 2.10269 A13 2.12181 -0.00066 0.00000 0.00078 0.00077 2.12259 A14 2.04284 0.00031 0.00000 -0.00085 -0.00085 2.04199 A15 2.11835 0.00035 0.00000 0.00009 0.00009 2.11843 A16 2.10849 0.00010 0.00000 0.00023 0.00023 2.10873 A17 2.05437 -0.00006 0.00000 -0.00106 -0.00105 2.05331 A18 2.12032 -0.00005 0.00000 0.00082 0.00082 2.12115 A19 2.15701 -0.00054 0.00000 0.00825 0.00717 2.16417 A20 1.69449 -0.01001 0.00000 -0.02431 -0.02411 1.67037 A21 2.12621 0.00136 0.00000 0.00535 0.00499 2.13121 A22 1.48866 0.00018 0.00000 -0.05241 -0.05225 1.43640 A23 1.98183 -0.00025 0.00000 -0.00259 -0.00285 1.97898 A24 1.70114 0.00779 0.00000 0.02349 0.02354 1.72468 A25 2.12758 0.00001 0.00000 -0.00119 -0.00126 2.12632 A26 2.15063 0.00000 0.00000 -0.00412 -0.00419 2.14644 A27 1.94990 0.00000 0.00000 -0.00188 -0.00196 1.94794 A28 2.14298 -0.01291 0.00000 -0.01409 -0.01409 2.12888 A29 2.24756 0.00002 0.00000 -0.00105 -0.00105 2.24651 D1 -0.02272 -0.00054 0.00000 0.00180 0.00180 -0.02091 D2 3.13199 -0.00007 0.00000 0.00079 0.00078 3.13277 D3 3.12088 -0.00043 0.00000 0.00184 0.00184 3.12272 D4 -0.00760 0.00004 0.00000 0.00082 0.00082 -0.00679 D5 -0.00437 -0.00039 0.00000 -0.00069 -0.00069 -0.00507 D6 3.13823 0.00019 0.00000 -0.00076 -0.00075 3.13747 D7 3.13529 -0.00049 0.00000 -0.00072 -0.00072 3.13457 D8 -0.00529 0.00009 0.00000 -0.00079 -0.00079 -0.00608 D9 0.03236 0.00133 0.00000 -0.00164 -0.00164 0.03073 D10 3.03234 -0.00046 0.00000 0.00456 0.00455 3.03689 D11 -3.12182 0.00088 0.00000 -0.00064 -0.00063 -3.12246 D12 -0.12185 -0.00091 0.00000 0.00557 0.00555 -0.11629 D13 -0.01556 -0.00118 0.00000 0.00031 0.00031 -0.01525 D14 3.00421 -0.00253 0.00000 -0.00250 -0.00250 3.00171 D15 -3.01523 -0.00033 0.00000 -0.00554 -0.00554 -3.02077 D16 0.00454 -0.00168 0.00000 -0.00835 -0.00835 -0.00381 D17 2.83337 0.00071 0.00000 0.04881 0.04890 2.88226 D18 -1.89571 -0.00577 0.00000 -0.02955 -0.02960 -1.92531 D19 -0.09149 -0.00266 0.00000 -0.01591 -0.01596 -0.10745 D20 -0.45319 -0.00050 0.00000 0.05455 0.05464 -0.39855 D21 1.10092 -0.00698 0.00000 -0.02381 -0.02385 1.07707 D22 2.90513 -0.00387 0.00000 -0.01017 -0.01021 2.89493 D23 -0.01034 0.00028 0.00000 0.00083 0.00083 -0.00951 D24 -3.13164 -0.00016 0.00000 0.00012 0.00012 -3.13152 D25 -3.03161 0.00201 0.00000 0.00364 0.00364 -3.02797 D26 0.13028 0.00156 0.00000 0.00293 0.00293 0.13321 D27 -3.02921 0.00077 0.00000 -0.01688 -0.01687 -3.04608 D28 0.49204 0.00077 0.00000 0.00737 0.00735 0.49940 D29 -0.01302 -0.00078 0.00000 -0.01975 -0.01974 -0.03276 D30 -2.77496 -0.00078 0.00000 0.00450 0.00449 -2.77047 D31 0.02096 0.00051 0.00000 -0.00064 -0.00064 0.02031 D32 -3.12168 -0.00010 0.00000 -0.00058 -0.00058 -3.12226 D33 3.14138 0.00097 0.00000 0.00008 0.00008 3.14146 D34 -0.00126 0.00037 0.00000 0.00015 0.00015 -0.00111 D35 -1.00814 0.00067 0.00000 0.01326 0.01254 -0.99560 D36 1.14397 0.00031 0.00000 0.01702 0.01785 1.16182 D37 3.11925 -0.00018 0.00000 0.00800 0.00789 3.12714 D38 -1.78323 -0.00003 0.00000 -0.02995 -0.02995 -1.81318 Item Value Threshold Converged? Maximum Force 0.012915 0.000450 NO RMS Force 0.002584 0.000300 NO Maximum Displacement 0.125322 0.001800 NO RMS Displacement 0.028307 0.001200 NO Predicted change in Energy=-1.934971D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.574687 1.903056 0.004186 2 6 0 2.470636 2.802686 0.474867 3 6 0 3.708250 2.384131 1.124116 4 6 0 3.984211 0.954561 1.223499 5 6 0 2.986984 0.035248 0.680112 6 6 0 1.841596 0.484079 0.113905 7 1 0 5.473030 3.108318 2.160335 8 1 0 0.643086 2.211578 -0.464846 9 1 0 2.292149 3.875620 0.394517 10 6 0 4.653083 3.310104 1.481065 11 6 0 5.193207 0.484694 1.670750 12 1 0 3.196952 -1.030021 0.767420 13 1 0 1.090352 -0.203509 -0.275087 14 1 0 5.433365 -0.570883 1.664072 15 8 0 6.054414 2.732760 0.061863 16 8 0 7.822418 0.862887 0.418124 17 16 0 6.559319 1.371617 -0.012115 18 1 0 5.818300 1.032340 2.368532 19 1 0 4.565116 4.355991 1.211725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354104 0.000000 3 C 2.457187 1.458904 0.000000 4 C 2.862197 2.503382 1.459350 0.000000 5 C 2.437246 2.822668 2.496922 1.461119 0.000000 6 C 1.448024 2.429387 2.848705 2.458323 1.354236 7 H 4.615053 3.456672 2.170862 2.780811 4.220810 8 H 1.087685 2.138319 3.456850 3.948888 3.397234 9 H 2.134976 1.090643 2.182246 3.476042 3.913160 10 C 3.692896 2.456214 1.370236 2.462176 3.760598 11 C 4.228815 3.770361 2.472199 1.372035 2.459834 12 H 3.437617 3.911875 3.470604 2.183197 1.089269 13 H 2.179493 3.391876 3.937898 3.458513 2.136966 14 H 4.874935 4.644668 3.464056 2.149682 2.705615 15 O 4.556280 3.608175 2.598925 2.965996 4.131335 16 O 6.347238 5.692768 4.442858 3.922865 4.912743 17 S 5.012908 4.359179 3.231841 2.886496 3.876421 18 H 4.935234 4.234023 2.797896 2.163570 3.444025 19 H 4.051877 2.709717 2.151773 3.450697 4.630544 6 7 8 9 10 6 C 0.000000 7 H 4.925628 0.000000 8 H 2.180741 5.569927 0.000000 9 H 3.432825 3.718181 2.495386 0.000000 10 C 4.214262 1.083715 4.590579 2.659776 0.000000 11 C 3.695547 2.683542 5.314744 4.641476 2.882821 12 H 2.134613 4.924082 4.306817 5.002304 4.633173 13 H 1.090166 6.008939 2.463473 4.304879 5.303075 14 H 4.051761 3.712730 5.934742 5.590206 3.962877 15 O 4.775679 2.209668 5.461825 3.946065 2.076340 16 O 6.000523 3.687394 7.358085 6.297698 4.142873 17 S 4.802136 2.985915 5.992689 4.964284 3.101782 18 H 4.604141 2.114767 6.016767 4.941126 2.708050 19 H 4.859472 1.811314 4.774068 2.462715 1.083588 11 12 13 14 15 11 C 0.000000 12 H 2.663719 0.000000 13 H 4.592747 2.491527 0.000000 14 H 1.082572 2.452822 4.770437 0.000000 15 O 2.895514 4.777177 5.777294 3.723820 0.000000 16 O 2.936810 5.009994 6.851165 3.052156 2.597920 17 S 2.341993 4.204884 5.697348 2.801907 1.453655 18 H 1.085153 3.699778 5.556037 1.792977 2.875396 19 H 3.948689 5.574801 5.922300 5.023203 2.484969 16 17 18 19 16 O 0.000000 17 S 1.428052 0.000000 18 H 2.801659 2.516287 0.000000 19 H 4.841652 3.792244 3.735683 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.010748 0.270688 -0.590414 2 6 0 -2.130860 1.196854 -0.141402 3 6 0 -0.884978 0.815627 0.514986 4 6 0 -0.582733 -0.606076 0.645789 5 6 0 -1.563611 -1.555395 0.124694 6 6 0 -2.717735 -1.140361 -0.449500 7 1 0 0.867511 1.594957 1.531879 8 1 0 -3.948429 0.551554 -1.064679 9 1 0 -2.329086 2.264279 -0.245379 10 6 0 0.043163 1.766479 0.849627 11 6 0 0.635227 -1.043631 1.101421 12 1 0 -1.334041 -2.614427 0.235404 13 1 0 -3.456728 -1.850101 -0.821815 14 1 0 0.894688 -2.094522 1.117903 15 8 0 1.453084 1.183315 -0.558645 16 8 0 3.255510 -0.645464 -0.163661 17 16 0 1.982765 -0.169673 -0.603064 18 1 0 1.251039 -0.469185 1.785779 19 1 0 -0.064297 2.804302 0.557162 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0147710 0.6914811 0.5924020 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4075843763 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\3_DA_TSopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999890 0.013703 0.000011 -0.005614 Ang= 1.70 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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(RPM6) = -0.372352292783E-02 A.U. after 16 cycles NFock= 15 Conv=0.34D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000070402 -0.000192640 -0.000035190 2 6 0.000187057 0.000019273 0.000171435 3 6 -0.000658302 -0.000631081 -0.000332268 4 6 -0.000532573 0.000194303 -0.000047970 5 6 0.000157996 0.000041272 0.000122771 6 6 -0.000102913 0.000147853 -0.000051697 7 1 0.000073327 0.000018725 0.000101204 8 1 0.000006848 0.000000495 -0.000003888 9 1 -0.000000381 -0.000002516 -0.000003833 10 6 0.000811325 0.000130355 -0.000378546 11 6 0.000418393 0.000002517 -0.000098110 12 1 -0.000003598 0.000002059 -0.000000972 13 1 0.000002528 -0.000001068 -0.000000825 14 1 -0.000078537 -0.000097387 0.000129676 15 8 -0.000245901 0.000767597 0.000240996 16 8 0.000097188 -0.000011974 0.000025416 17 16 0.000156764 -0.000552613 -0.000239796 18 1 -0.000090423 -0.000022082 0.000208278 19 1 -0.000128398 0.000186912 0.000193318 ------------------------------------------------------------------- Cartesian Forces: Max 0.000811325 RMS 0.000256450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000876310 RMS 0.000185941 Search for a saddle point. Step number 2 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.08601 0.00707 0.00846 0.00909 0.01120 Eigenvalues --- 0.01651 0.01951 0.02275 0.02288 0.02473 Eigenvalues --- 0.02599 0.02784 0.03047 0.03261 0.04349 Eigenvalues --- 0.04959 0.06422 0.07050 0.07882 0.08465 Eigenvalues --- 0.10270 0.10716 0.10942 0.11012 0.11192 Eigenvalues --- 0.11217 0.14194 0.14849 0.15034 0.16485 Eigenvalues --- 0.20008 0.23621 0.25803 0.26251 0.26372 Eigenvalues --- 0.26653 0.27394 0.27501 0.27960 0.28061 Eigenvalues --- 0.29279 0.40556 0.41595 0.42438 0.45502 Eigenvalues --- 0.49609 0.61784 0.63725 0.66907 0.70739 Eigenvalues --- 0.85824 Eigenvectors required to have negative eigenvalues: R14 D28 D30 R18 D20 1 -0.70931 0.30527 0.25545 0.21404 -0.18632 A29 R9 D21 R7 D17 1 -0.16282 0.15838 -0.14184 0.13916 -0.13884 RFO step: Lambda0=7.415960866D-07 Lambda=-1.11166257D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00332183 RMS(Int)= 0.00000716 Iteration 2 RMS(Cart)= 0.00000923 RMS(Int)= 0.00000128 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000128 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55889 0.00011 0.00000 0.00019 0.00019 2.55908 R2 2.73637 -0.00015 0.00000 -0.00010 -0.00010 2.73627 R3 2.05543 0.00000 0.00000 -0.00004 -0.00004 2.05539 R4 2.75693 -0.00014 0.00000 -0.00049 -0.00049 2.75644 R5 2.06102 0.00000 0.00000 -0.00002 -0.00002 2.06100 R6 2.75777 -0.00014 0.00000 -0.00011 -0.00011 2.75766 R7 2.58937 0.00088 0.00000 0.00080 0.00080 2.59017 R8 2.76111 -0.00011 0.00000 -0.00009 -0.00009 2.76102 R9 2.59277 0.00034 0.00000 -0.00024 -0.00024 2.59254 R10 2.55913 0.00008 0.00000 0.00009 0.00009 2.55922 R11 2.05842 0.00000 0.00000 -0.00004 -0.00004 2.05838 R12 2.06011 0.00000 0.00000 -0.00001 -0.00001 2.06011 R13 2.04792 0.00012 0.00000 0.00046 0.00046 2.04839 R14 3.92371 -0.00007 0.00000 -0.00088 -0.00088 3.92284 R15 2.04768 0.00014 0.00000 0.00036 0.00036 2.04804 R16 2.04577 0.00008 0.00000 0.00005 0.00005 2.04581 R17 2.05064 0.00007 0.00000 -0.00014 -0.00014 2.05050 R18 2.74701 0.00063 0.00000 0.00081 0.00081 2.74782 R19 2.69863 0.00010 0.00000 -0.00031 -0.00031 2.69832 A1 2.09757 -0.00003 0.00000 0.00000 0.00000 2.09757 A2 2.12721 0.00001 0.00000 -0.00005 -0.00005 2.12716 A3 2.05840 0.00002 0.00000 0.00006 0.00006 2.05845 A4 2.12395 0.00003 0.00000 -0.00015 -0.00015 2.12380 A5 2.11729 -0.00002 0.00000 -0.00003 -0.00003 2.11726 A6 2.04188 -0.00001 0.00000 0.00019 0.00019 2.04208 A7 2.06209 0.00000 0.00000 0.00028 0.00028 2.06236 A8 2.10250 -0.00014 0.00000 0.00052 0.00052 2.10302 A9 2.11047 0.00015 0.00000 -0.00046 -0.00046 2.11001 A10 2.05100 0.00003 0.00000 -0.00003 -0.00003 2.05096 A11 2.12269 0.00003 0.00000 -0.00028 -0.00028 2.12241 A12 2.10269 -0.00004 0.00000 0.00045 0.00045 2.10314 A13 2.12259 0.00001 0.00000 -0.00014 -0.00014 2.12245 A14 2.04199 0.00000 0.00000 0.00012 0.00012 2.04211 A15 2.11843 -0.00001 0.00000 0.00002 0.00002 2.11845 A16 2.10873 -0.00003 0.00000 0.00007 0.00007 2.10880 A17 2.05331 0.00002 0.00000 0.00001 0.00001 2.05332 A18 2.12115 0.00001 0.00000 -0.00008 -0.00008 2.12107 A19 2.16417 0.00001 0.00000 0.00003 0.00003 2.16421 A20 1.67037 0.00061 0.00000 0.00283 0.00283 1.67320 A21 2.13121 -0.00003 0.00000 0.00026 0.00025 2.13146 A22 1.43640 -0.00002 0.00000 -0.00201 -0.00201 1.43439 A23 1.97898 -0.00002 0.00000 -0.00091 -0.00092 1.97806 A24 1.72468 -0.00032 0.00000 0.00329 0.00329 1.72797 A25 2.12632 -0.00006 0.00000 -0.00006 -0.00006 2.12626 A26 2.14644 -0.00008 0.00000 0.00010 0.00010 2.14654 A27 1.94794 0.00003 0.00000 0.00001 0.00001 1.94794 A28 2.12888 0.00050 0.00000 -0.00092 -0.00092 2.12797 A29 2.24651 -0.00006 0.00000 0.00017 0.00017 2.24667 D1 -0.02091 0.00004 0.00000 0.00047 0.00047 -0.02044 D2 3.13277 0.00000 0.00000 0.00000 0.00000 3.13277 D3 3.12272 0.00004 0.00000 0.00047 0.00047 3.12318 D4 -0.00679 0.00000 0.00000 0.00000 0.00000 -0.00678 D5 -0.00507 0.00003 0.00000 0.00018 0.00018 -0.00488 D6 3.13747 -0.00001 0.00000 0.00008 0.00008 3.13755 D7 3.13457 0.00003 0.00000 0.00018 0.00018 3.13475 D8 -0.00608 -0.00001 0.00000 0.00008 0.00008 -0.00600 D9 0.03073 -0.00010 0.00000 -0.00109 -0.00109 0.02964 D10 3.03689 0.00002 0.00000 0.00173 0.00173 3.03862 D11 -3.12246 -0.00006 0.00000 -0.00064 -0.00064 -3.12310 D12 -0.11629 0.00006 0.00000 0.00217 0.00217 -0.11412 D13 -0.01525 0.00009 0.00000 0.00105 0.00105 -0.01420 D14 3.00171 0.00020 0.00000 0.00236 0.00236 3.00407 D15 -3.02077 -0.00001 0.00000 -0.00186 -0.00186 -3.02263 D16 -0.00381 0.00010 0.00000 -0.00055 -0.00055 -0.00436 D17 2.88226 -0.00010 0.00000 0.00068 0.00068 2.88295 D18 -1.92531 0.00028 0.00000 0.00015 0.00015 -1.92516 D19 -0.10745 0.00030 0.00000 0.00610 0.00610 -0.10135 D20 -0.39855 0.00001 0.00000 0.00364 0.00364 -0.39491 D21 1.07707 0.00039 0.00000 0.00310 0.00310 1.08017 D22 2.89493 0.00042 0.00000 0.00905 0.00905 2.90397 D23 -0.00951 -0.00002 0.00000 -0.00045 -0.00045 -0.00997 D24 -3.13152 0.00001 0.00000 -0.00051 -0.00051 -3.13203 D25 -3.02797 -0.00014 0.00000 -0.00170 -0.00170 -3.02967 D26 0.13321 -0.00011 0.00000 -0.00175 -0.00175 0.13145 D27 -3.04608 -0.00020 0.00000 -0.00238 -0.00238 -3.04846 D28 0.49940 0.00013 0.00000 -0.00252 -0.00252 0.49688 D29 -0.03276 -0.00008 0.00000 -0.00107 -0.00107 -0.03383 D30 -2.77047 0.00025 0.00000 -0.00120 -0.00120 -2.77167 D31 0.02031 -0.00004 0.00000 -0.00018 -0.00018 0.02014 D32 -3.12226 0.00001 0.00000 -0.00007 -0.00007 -3.12233 D33 3.14146 -0.00007 0.00000 -0.00012 -0.00012 3.14135 D34 -0.00111 -0.00003 0.00000 -0.00001 -0.00001 -0.00112 D35 -0.99560 0.00008 0.00000 0.00488 0.00489 -0.99071 D36 1.16182 0.00003 0.00000 0.00459 0.00459 1.16640 D37 3.12714 0.00003 0.00000 0.00316 0.00316 3.13030 D38 -1.81318 -0.00003 0.00000 -0.00521 -0.00521 -1.81839 Item Value Threshold Converged? Maximum Force 0.000876 0.000450 NO RMS Force 0.000186 0.000300 YES Maximum Displacement 0.013916 0.001800 NO RMS Displacement 0.003325 0.001200 NO Predicted change in Energy=-5.187528D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.574842 1.902617 0.003250 2 6 0 2.471288 2.802215 0.473334 3 6 0 3.708672 2.383381 1.122263 4 6 0 3.983670 0.953814 1.223482 5 6 0 2.986105 0.034548 0.680768 6 6 0 1.841038 0.483641 0.114008 7 1 0 5.474137 3.105983 2.159705 8 1 0 0.643437 2.211307 -0.466015 9 1 0 2.293299 3.875163 0.392184 10 6 0 4.653856 3.309004 1.480816 11 6 0 5.191651 0.484118 1.673268 12 1 0 3.195444 -1.030754 0.768933 13 1 0 1.089507 -0.203863 -0.274566 14 1 0 5.430636 -0.571769 1.670104 15 8 0 6.058699 2.737814 0.063276 16 8 0 7.823486 0.862780 0.410760 17 16 0 6.561022 1.375554 -0.015979 18 1 0 5.816781 1.033231 2.369745 19 1 0 4.563585 4.356476 1.217706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354205 0.000000 3 C 2.456941 1.458647 0.000000 4 C 2.862105 2.503319 1.459292 0.000000 5 C 2.437288 2.822772 2.496806 1.461070 0.000000 6 C 1.447970 2.429426 2.848446 2.458224 1.354282 7 H 4.615506 3.457343 2.171475 2.780258 4.220340 8 H 1.087664 2.138361 3.456574 3.948778 3.397276 9 H 2.135039 1.090635 2.182134 3.476017 3.913258 10 C 3.693434 2.456717 1.370660 2.462172 3.760789 11 C 4.228760 3.770118 2.471848 1.371911 2.460001 12 H 3.437627 3.911959 3.470528 2.183214 1.089249 13 H 2.179447 3.391928 3.937638 3.458402 2.136957 14 H 4.875258 4.644757 3.463842 2.149554 2.705946 15 O 4.561374 3.611346 2.601866 2.972286 4.138815 16 O 6.347667 5.693097 4.444115 3.925938 4.915194 17 S 5.013996 4.358980 3.232214 2.890825 3.881210 18 H 4.934590 4.232966 2.797006 2.163452 3.444233 19 H 4.053260 2.710632 2.152461 3.451731 4.632041 6 7 8 9 10 6 C 0.000000 7 H 4.925541 0.000000 8 H 2.180712 5.570503 0.000000 9 H 3.432833 3.719341 2.495389 0.000000 10 C 4.214591 1.083960 4.591138 2.660429 0.000000 11 C 3.695659 2.681528 5.314693 4.641208 2.882055 12 H 2.134650 4.923340 4.306831 5.002382 4.633275 13 H 1.090161 6.008805 2.463468 4.304895 5.303412 14 H 4.052226 3.710452 5.935132 5.590274 3.962274 15 O 4.782524 2.207323 5.466482 3.947148 2.075877 16 O 6.001790 3.689201 7.358013 6.297441 4.144344 17 S 4.805273 2.984845 5.993231 4.962670 3.100952 18 H 4.604012 2.111355 6.016052 4.939864 2.705870 19 H 4.860993 1.811132 4.775377 2.463199 1.083777 11 12 13 14 15 11 C 0.000000 12 H 2.664114 0.000000 13 H 4.592925 2.491507 0.000000 14 H 1.082598 2.453337 4.771007 0.000000 15 O 2.902240 4.785216 5.784503 3.732251 0.000000 16 O 2.943445 5.013236 6.852290 3.060981 2.598263 17 S 2.350190 4.211119 5.700781 2.812955 1.454084 18 H 1.085078 3.700547 5.556069 1.792939 2.878182 19 H 3.949324 5.576330 5.923916 5.024344 2.487597 16 17 18 19 16 O 0.000000 17 S 1.427887 0.000000 18 H 2.809545 2.522452 0.000000 19 H 4.846032 3.794420 3.733852 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.010328 0.273662 -0.592634 2 6 0 -2.129243 1.198306 -0.142530 3 6 0 -0.884651 0.814669 0.514330 4 6 0 -0.585200 -0.607495 0.645900 5 6 0 -1.567078 -1.555082 0.123676 6 6 0 -2.719854 -1.137860 -0.451746 7 1 0 0.868548 1.589380 1.534830 8 1 0 -3.947038 0.556272 -1.067732 9 1 0 -2.325591 2.266073 -0.246480 10 6 0 0.044680 1.763776 0.852337 11 6 0 0.630795 -1.046738 1.104771 12 1 0 -1.339512 -2.614519 0.234452 13 1 0 -3.459647 -1.846269 -0.824997 14 1 0 0.887809 -2.098209 1.124017 15 8 0 1.458604 1.186496 -0.553661 16 8 0 3.255332 -0.650227 -0.167412 17 16 0 1.984133 -0.168360 -0.604124 18 1 0 1.246677 -0.472242 1.788903 19 1 0 -0.063589 2.803683 0.566952 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0117984 0.6907841 0.5919416 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3184333670 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\3_DA_TSopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000748 0.000211 0.000459 Ang= -0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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(RPM6) = -0.372757500122E-02 A.U. after 14 cycles NFock= 13 Conv=0.87D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001293 -0.000001756 -0.000000409 2 6 0.000001877 -0.000006322 0.000001424 3 6 -0.000018620 0.000021918 0.000021900 4 6 0.000045941 0.000003002 -0.000016923 5 6 -0.000001087 -0.000003106 -0.000004251 6 6 -0.000000317 0.000000480 0.000001182 7 1 -0.000016983 0.000000705 0.000006380 8 1 -0.000000140 0.000000339 0.000000430 9 1 -0.000000608 -0.000000344 0.000000122 10 6 0.000065791 -0.000000595 -0.000041414 11 6 0.000016447 0.000036440 -0.000019477 12 1 0.000000637 -0.000000031 -0.000000471 13 1 0.000000372 -0.000000009 0.000000067 14 1 0.000020428 0.000028235 -0.000032106 15 8 -0.000009226 -0.000026159 0.000052294 16 8 -0.000020631 0.000001035 0.000000695 17 16 -0.000065069 -0.000042785 0.000071837 18 1 0.000008402 -0.000008890 -0.000033510 19 1 -0.000028508 -0.000002157 -0.000007770 ------------------------------------------------------------------- Cartesian Forces: Max 0.000071837 RMS 0.000023582 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000336956 RMS 0.000077880 Search for a saddle point. Step number 3 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.08059 0.00375 0.00738 0.00899 0.01117 Eigenvalues --- 0.01657 0.01691 0.02196 0.02281 0.02389 Eigenvalues --- 0.02636 0.02769 0.03046 0.03255 0.04354 Eigenvalues --- 0.04961 0.06458 0.07051 0.07885 0.08480 Eigenvalues --- 0.10278 0.10722 0.10945 0.11123 0.11211 Eigenvalues --- 0.11335 0.14197 0.14849 0.15032 0.16485 Eigenvalues --- 0.20052 0.23712 0.25815 0.26252 0.26372 Eigenvalues --- 0.26653 0.27397 0.27501 0.27967 0.28061 Eigenvalues --- 0.29236 0.40557 0.41604 0.42475 0.45501 Eigenvalues --- 0.49670 0.61950 0.63725 0.66929 0.70759 Eigenvalues --- 0.86776 Eigenvectors required to have negative eigenvalues: R14 D28 D30 R18 A29 1 -0.72702 0.29476 0.25127 0.21639 -0.16447 D20 R9 R7 R6 D17 1 -0.16002 0.15646 0.13969 -0.13665 -0.13398 RFO step: Lambda0=7.745088047D-07 Lambda=-1.52773902D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00192491 RMS(Int)= 0.00000267 Iteration 2 RMS(Cart)= 0.00000386 RMS(Int)= 0.00000030 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55908 0.00001 0.00000 -0.00006 -0.00006 2.55902 R2 2.73627 0.00002 0.00000 0.00006 0.00006 2.73633 R3 2.05539 0.00000 0.00000 0.00001 0.00001 2.05540 R4 2.75644 -0.00001 0.00000 0.00013 0.00013 2.75657 R5 2.06100 0.00000 0.00000 0.00001 0.00001 2.06101 R6 2.75766 -0.00006 0.00000 0.00017 0.00017 2.75783 R7 2.59017 -0.00008 0.00000 -0.00029 -0.00029 2.58989 R8 2.76102 0.00000 0.00000 0.00005 0.00005 2.76107 R9 2.59254 -0.00001 0.00000 -0.00010 -0.00010 2.59244 R10 2.55922 0.00001 0.00000 -0.00004 -0.00004 2.55918 R11 2.05838 0.00000 0.00000 0.00001 0.00001 2.05839 R12 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R13 2.04839 -0.00001 0.00000 -0.00009 -0.00009 2.04830 R14 3.92284 -0.00013 0.00000 0.00379 0.00379 3.92663 R15 2.04804 0.00000 0.00000 0.00001 0.00001 2.04805 R16 2.04581 -0.00002 0.00000 -0.00001 -0.00001 2.04581 R17 2.05050 -0.00002 0.00000 0.00001 0.00001 2.05051 R18 2.74782 0.00001 0.00000 -0.00028 -0.00028 2.74754 R19 2.69832 -0.00002 0.00000 -0.00004 -0.00004 2.69827 A1 2.09757 0.00000 0.00000 0.00003 0.00003 2.09760 A2 2.12716 0.00000 0.00000 0.00000 0.00000 2.12716 A3 2.05845 0.00000 0.00000 -0.00003 -0.00003 2.05843 A4 2.12380 -0.00003 0.00000 0.00006 0.00006 2.12386 A5 2.11726 0.00001 0.00000 -0.00002 -0.00002 2.11724 A6 2.04208 0.00001 0.00000 -0.00004 -0.00004 2.04203 A7 2.06236 0.00003 0.00000 -0.00014 -0.00014 2.06223 A8 2.10302 0.00016 0.00000 -0.00001 -0.00001 2.10301 A9 2.11001 -0.00020 0.00000 0.00022 0.00022 2.11023 A10 2.05096 0.00001 0.00000 0.00005 0.00005 2.05101 A11 2.12241 -0.00008 0.00000 0.00005 0.00005 2.12246 A12 2.10314 0.00007 0.00000 -0.00009 -0.00009 2.10305 A13 2.12245 -0.00002 0.00000 0.00001 0.00001 2.12246 A14 2.04211 0.00001 0.00000 -0.00002 -0.00002 2.04209 A15 2.11845 0.00001 0.00000 0.00001 0.00001 2.11846 A16 2.10880 0.00000 0.00000 -0.00002 -0.00002 2.10878 A17 2.05332 0.00000 0.00000 -0.00001 -0.00001 2.05331 A18 2.12107 0.00000 0.00000 0.00002 0.00002 2.12109 A19 2.16421 -0.00003 0.00000 0.00042 0.00042 2.16463 A20 1.67320 -0.00031 0.00000 -0.00017 -0.00017 1.67304 A21 2.13146 0.00003 0.00000 -0.00041 -0.00041 2.13105 A22 1.43439 0.00001 0.00000 -0.00258 -0.00258 1.43181 A23 1.97806 0.00001 0.00000 0.00004 0.00004 1.97810 A24 1.72797 0.00025 0.00000 0.00247 0.00247 1.73044 A25 2.12626 0.00001 0.00000 0.00015 0.00015 2.12640 A26 2.14654 0.00002 0.00000 0.00011 0.00011 2.14665 A27 1.94794 -0.00001 0.00000 -0.00003 -0.00003 1.94791 A28 2.12797 -0.00034 0.00000 0.00034 0.00034 2.12831 A29 2.24667 0.00001 0.00000 0.00042 0.00042 2.24710 D1 -0.02044 -0.00002 0.00000 -0.00010 -0.00010 -0.02055 D2 3.13277 0.00000 0.00000 -0.00018 -0.00018 3.13259 D3 3.12318 -0.00001 0.00000 -0.00003 -0.00003 3.12316 D4 -0.00678 0.00000 0.00000 -0.00010 -0.00010 -0.00689 D5 -0.00488 -0.00001 0.00000 -0.00001 -0.00001 -0.00490 D6 3.13755 0.00001 0.00000 0.00011 0.00011 3.13766 D7 3.13475 -0.00002 0.00000 -0.00009 -0.00009 3.13466 D8 -0.00600 0.00000 0.00000 0.00004 0.00004 -0.00597 D9 0.02964 0.00004 0.00000 0.00004 0.00004 0.02968 D10 3.03862 -0.00002 0.00000 0.00068 0.00068 3.03930 D11 -3.12310 0.00003 0.00000 0.00012 0.00012 -3.12298 D12 -0.11412 -0.00003 0.00000 0.00076 0.00076 -0.11336 D13 -0.01420 -0.00003 0.00000 0.00012 0.00012 -0.01409 D14 3.00407 -0.00008 0.00000 0.00018 0.00018 3.00425 D15 -3.02263 0.00000 0.00000 -0.00051 -0.00051 -3.02314 D16 -0.00436 -0.00005 0.00000 -0.00044 -0.00044 -0.00480 D17 2.88295 0.00001 0.00000 0.00102 0.00102 2.88397 D18 -1.92516 -0.00018 0.00000 -0.00219 -0.00219 -1.92734 D19 -0.10135 -0.00007 0.00000 0.00058 0.00058 -0.10077 D20 -0.39491 -0.00003 0.00000 0.00165 0.00165 -0.39326 D21 1.08017 -0.00022 0.00000 -0.00156 -0.00156 1.07861 D22 2.90397 -0.00012 0.00000 0.00121 0.00121 2.90519 D23 -0.00997 0.00001 0.00000 -0.00023 -0.00023 -0.01020 D24 -3.13203 -0.00001 0.00000 -0.00034 -0.00034 -3.13237 D25 -3.02967 0.00006 0.00000 -0.00031 -0.00031 -3.02997 D26 0.13145 0.00005 0.00000 -0.00041 -0.00041 0.13104 D27 -3.04846 0.00006 0.00000 -0.00009 -0.00009 -3.04855 D28 0.49688 0.00000 0.00000 -0.00078 -0.00078 0.49610 D29 -0.03383 0.00001 0.00000 -0.00001 -0.00001 -0.03384 D30 -2.77167 -0.00005 0.00000 -0.00071 -0.00071 -2.77238 D31 0.02014 0.00002 0.00000 0.00018 0.00018 0.02032 D32 -3.12233 0.00000 0.00000 0.00005 0.00005 -3.12228 D33 3.14135 0.00003 0.00000 0.00029 0.00029 -3.14154 D34 -0.00112 0.00001 0.00000 0.00017 0.00017 -0.00095 D35 -0.99071 0.00003 0.00000 0.00460 0.00460 -0.98612 D36 1.16640 0.00003 0.00000 0.00496 0.00496 1.17136 D37 3.13030 0.00002 0.00000 0.00450 0.00449 3.13479 D38 -1.81839 0.00002 0.00000 -0.00524 -0.00524 -1.82363 Item Value Threshold Converged? Maximum Force 0.000337 0.000450 YES RMS Force 0.000078 0.000300 YES Maximum Displacement 0.010989 0.001800 NO RMS Displacement 0.001923 0.001200 NO Predicted change in Energy=-3.766698D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.574832 1.902433 0.003200 2 6 0 2.470885 2.802355 0.473320 3 6 0 3.708506 2.384064 1.122303 4 6 0 3.984025 0.954496 1.223385 5 6 0 2.986894 0.034867 0.680421 6 6 0 1.841622 0.483525 0.113785 7 1 0 5.473723 3.107498 2.159719 8 1 0 0.643296 2.210768 -0.466056 9 1 0 2.292480 3.875237 0.392127 10 6 0 4.652797 3.310101 1.481558 11 6 0 5.192017 0.485137 1.673331 12 1 0 3.196821 -1.030356 0.768221 13 1 0 1.090397 -0.204239 -0.274928 14 1 0 5.431455 -0.570643 1.670188 15 8 0 6.061293 2.737077 0.065447 16 8 0 7.821813 0.856965 0.407902 17 16 0 6.559929 1.373731 -0.015647 18 1 0 5.817239 1.034576 2.369480 19 1 0 4.561131 4.357667 1.219287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354173 0.000000 3 C 2.457016 1.458716 0.000000 4 C 2.862105 2.503352 1.459380 0.000000 5 C 2.437284 2.822791 2.496941 1.461095 0.000000 6 C 1.448002 2.429447 2.848581 2.458234 1.354259 7 H 4.615637 3.457469 2.171538 2.780528 4.220629 8 H 1.087672 2.138337 3.456650 3.948784 3.397264 9 H 2.135003 1.090640 2.182174 3.476066 3.913281 10 C 3.693364 2.456642 1.370509 2.462272 3.760880 11 C 4.228723 3.770157 2.471915 1.371859 2.459916 12 H 3.437639 3.911984 3.470657 2.183232 1.089256 13 H 2.179472 3.391936 3.937774 3.458423 2.136952 14 H 4.875294 4.644844 3.463961 2.149590 2.705949 15 O 4.563863 3.614091 2.603300 2.972113 4.139090 16 O 6.346776 5.693966 4.445413 3.924684 4.911879 17 S 5.013090 4.358937 3.232075 2.888985 3.878614 18 H 4.934621 4.233031 2.797021 2.163475 3.444299 19 H 4.052780 2.710090 2.152088 3.451759 4.631976 6 7 8 9 10 6 C 0.000000 7 H 4.925773 0.000000 8 H 2.180727 5.570623 0.000000 9 H 3.432850 3.719423 2.495344 0.000000 10 C 4.214622 1.083915 4.591059 2.660326 0.000000 11 C 3.695583 2.681923 5.314663 4.641291 2.882353 12 H 2.134639 4.923656 4.306833 5.002411 4.633388 13 H 1.090163 6.009048 2.463471 4.304891 5.303444 14 H 4.052229 3.710815 5.935170 5.590389 3.962583 15 O 4.783980 2.206451 5.469387 3.950453 2.077881 16 O 5.999054 3.694224 7.357152 6.299503 4.148889 17 S 4.803294 2.986303 5.992498 4.963358 3.102950 18 H 4.604058 2.111636 6.016094 4.939960 2.705984 19 H 4.860745 1.811122 4.774828 2.462460 1.083782 11 12 13 14 15 11 C 0.000000 12 H 2.663973 0.000000 13 H 4.592847 2.491516 0.000000 14 H 1.082595 2.453257 4.771007 0.000000 15 O 2.900374 4.784626 5.785932 3.730000 0.000000 16 O 2.942005 5.008229 6.848677 3.056999 2.598370 17 S 2.348069 4.207681 5.698508 2.809997 1.453934 18 H 1.085085 3.700617 5.556131 1.792922 2.875177 19 H 3.949768 5.576343 5.923652 5.024840 2.491615 16 17 18 19 16 O 0.000000 17 S 1.427863 0.000000 18 H 2.810276 2.521001 0.000000 19 H 4.852351 3.797911 3.734125 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.010461 0.270434 -0.593356 2 6 0 -2.130666 1.196883 -0.144540 3 6 0 -0.885548 0.815930 0.513036 4 6 0 -0.584274 -0.605752 0.646628 5 6 0 -1.564792 -1.555390 0.125504 6 6 0 -2.718104 -1.140533 -0.450502 7 1 0 0.866588 1.594616 1.532470 8 1 0 -3.947518 0.551108 -1.068936 9 1 0 -2.328407 2.264236 -0.250148 10 6 0 0.041979 1.766815 0.850387 11 6 0 0.632094 -1.042843 1.106408 12 1 0 -1.335671 -2.614368 0.237522 13 1 0 -3.456900 -1.850441 -0.822882 14 1 0 0.890528 -2.093932 1.127270 15 8 0 1.460237 1.186996 -0.553160 16 8 0 3.254452 -0.652753 -0.168919 17 16 0 1.983353 -0.168642 -0.603357 18 1 0 1.247475 -0.466433 1.789392 19 1 0 -0.068624 2.806280 0.564270 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0108784 0.6910092 0.5919980 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3185029765 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\3_DA_TSopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000754 0.000015 -0.000241 Ang= 0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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(RPM6) = -0.372754373905E-02 A.U. after 14 cycles NFock= 13 Conv=0.53D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000100 0.000000638 -0.000001137 2 6 0.000000856 0.000001677 -0.000006080 3 6 -0.000016946 -0.000010682 0.000037398 4 6 -0.000016011 0.000001717 -0.000012080 5 6 0.000002512 0.000001144 0.000000932 6 6 0.000001390 0.000000041 -0.000005085 7 1 -0.000010969 -0.000008618 0.000012031 8 1 -0.000000499 -0.000000321 0.000000481 9 1 -0.000001598 0.000000141 0.000004432 10 6 -0.000010545 0.000016215 0.000030734 11 6 0.000001588 -0.000013633 0.000006243 12 1 -0.000002917 -0.000000291 0.000006000 13 1 -0.000000470 0.000000128 0.000000454 14 1 -0.000005877 -0.000012592 0.000003704 15 8 -0.000024184 0.000007680 -0.000025991 16 8 0.000005070 -0.000003612 0.000015185 17 16 0.000056308 0.000024702 -0.000057265 18 1 -0.000010090 -0.000000395 0.000024584 19 1 0.000032285 -0.000003938 -0.000034542 ------------------------------------------------------------------- Cartesian Forces: Max 0.000057265 RMS 0.000016780 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000183994 RMS 0.000038238 Search for a saddle point. Step number 4 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.08917 0.00604 0.00754 0.00896 0.01117 Eigenvalues --- 0.01639 0.01936 0.02254 0.02277 0.02426 Eigenvalues --- 0.02559 0.02781 0.03044 0.03265 0.04350 Eigenvalues --- 0.04960 0.06458 0.07057 0.07901 0.08483 Eigenvalues --- 0.10280 0.10723 0.10945 0.11128 0.11212 Eigenvalues --- 0.11354 0.14197 0.14849 0.15034 0.16485 Eigenvalues --- 0.20061 0.23856 0.25837 0.26252 0.26375 Eigenvalues --- 0.26664 0.27401 0.27501 0.27970 0.28061 Eigenvalues --- 0.29322 0.40561 0.41604 0.42512 0.45504 Eigenvalues --- 0.49681 0.62028 0.63725 0.66931 0.70768 Eigenvalues --- 0.87064 Eigenvectors required to have negative eigenvalues: R14 D28 D30 R18 D20 1 -0.73695 0.28084 0.23725 0.21467 -0.17208 A29 R9 R7 D17 R6 1 -0.15927 0.15481 0.13894 -0.13884 -0.13584 RFO step: Lambda0=1.388936835D-07 Lambda=-6.29527351D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00099947 RMS(Int)= 0.00000092 Iteration 2 RMS(Cart)= 0.00000143 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55902 0.00000 0.00000 0.00000 0.00000 2.55902 R2 2.73633 -0.00001 0.00000 -0.00001 -0.00001 2.73632 R3 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R4 2.75657 0.00001 0.00000 -0.00001 -0.00001 2.75656 R5 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R6 2.75783 0.00003 0.00000 0.00000 0.00000 2.75782 R7 2.58989 0.00004 0.00000 0.00006 0.00006 2.58995 R8 2.76107 0.00000 0.00000 0.00002 0.00002 2.76108 R9 2.59244 0.00001 0.00000 0.00000 0.00000 2.59243 R10 2.55918 0.00000 0.00000 0.00000 0.00000 2.55918 R11 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R12 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R13 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R14 3.92663 0.00006 0.00000 -0.00090 -0.00090 3.92573 R15 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R16 2.04581 0.00001 0.00000 0.00000 0.00000 2.04581 R17 2.05051 0.00001 0.00000 -0.00002 -0.00002 2.05050 R18 2.74754 0.00000 0.00000 0.00002 0.00002 2.74755 R19 2.69827 0.00001 0.00000 0.00002 0.00002 2.69829 A1 2.09760 0.00000 0.00000 -0.00001 -0.00001 2.09759 A2 2.12716 0.00000 0.00000 0.00001 0.00001 2.12717 A3 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 A4 2.12386 0.00001 0.00000 0.00000 0.00000 2.12386 A5 2.11724 -0.00001 0.00000 0.00001 0.00001 2.11724 A6 2.04203 -0.00001 0.00000 -0.00001 -0.00001 2.04202 A7 2.06223 -0.00002 0.00000 0.00003 0.00003 2.06225 A8 2.10301 -0.00007 0.00000 -0.00002 -0.00002 2.10299 A9 2.11023 0.00009 0.00000 -0.00008 -0.00008 2.11015 A10 2.05101 0.00000 0.00000 -0.00004 -0.00004 2.05098 A11 2.12246 0.00004 0.00000 0.00006 0.00006 2.12252 A12 2.10305 -0.00003 0.00000 -0.00003 -0.00003 2.10302 A13 2.12246 0.00001 0.00000 0.00002 0.00002 2.12248 A14 2.04209 0.00000 0.00000 -0.00002 -0.00002 2.04208 A15 2.11846 0.00000 0.00000 -0.00001 -0.00001 2.11845 A16 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A17 2.05331 0.00000 0.00000 0.00000 0.00000 2.05331 A18 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A19 2.16463 0.00000 0.00000 -0.00025 -0.00025 2.16438 A20 1.67304 0.00015 0.00000 -0.00001 -0.00001 1.67302 A21 2.13105 -0.00001 0.00000 0.00016 0.00016 2.13121 A22 1.43181 0.00000 0.00000 0.00120 0.00120 1.43301 A23 1.97810 0.00000 0.00000 0.00013 0.00013 1.97823 A24 1.73044 -0.00014 0.00000 -0.00153 -0.00153 1.72891 A25 2.12640 -0.00001 0.00000 -0.00004 -0.00004 2.12636 A26 2.14665 -0.00001 0.00000 -0.00003 -0.00003 2.14662 A27 1.94791 0.00001 0.00000 0.00005 0.00005 1.94796 A28 2.12831 0.00018 0.00000 -0.00005 -0.00005 2.12826 A29 2.24710 -0.00001 0.00000 -0.00017 -0.00017 2.24692 D1 -0.02055 0.00001 0.00000 0.00011 0.00011 -0.02044 D2 3.13259 0.00000 0.00000 0.00020 0.00020 3.13280 D3 3.12316 0.00000 0.00000 0.00002 0.00002 3.12318 D4 -0.00689 0.00000 0.00000 0.00011 0.00011 -0.00677 D5 -0.00490 0.00001 0.00000 0.00004 0.00004 -0.00486 D6 3.13766 0.00000 0.00000 -0.00008 -0.00008 3.13758 D7 3.13466 0.00001 0.00000 0.00012 0.00012 3.13479 D8 -0.00597 0.00000 0.00000 0.00000 0.00000 -0.00596 D9 0.02968 -0.00002 0.00000 -0.00010 -0.00010 0.02958 D10 3.03930 0.00000 0.00000 -0.00076 -0.00076 3.03854 D11 -3.12298 -0.00001 0.00000 -0.00020 -0.00020 -3.12318 D12 -0.11336 0.00000 0.00000 -0.00085 -0.00085 -0.11422 D13 -0.01409 0.00001 0.00000 -0.00003 -0.00003 -0.01412 D14 3.00425 0.00003 0.00000 -0.00007 -0.00007 3.00418 D15 -3.02314 0.00001 0.00000 0.00062 0.00062 -3.02251 D16 -0.00480 0.00003 0.00000 0.00058 0.00058 -0.00422 D17 2.88397 -0.00001 0.00000 -0.00045 -0.00045 2.88352 D18 -1.92734 0.00009 0.00000 0.00098 0.00098 -1.92637 D19 -0.10077 0.00002 0.00000 -0.00084 -0.00084 -0.10161 D20 -0.39326 -0.00001 0.00000 -0.00112 -0.00112 -0.39438 D21 1.07861 0.00010 0.00000 0.00031 0.00031 1.07892 D22 2.90519 0.00002 0.00000 -0.00150 -0.00150 2.90368 D23 -0.01020 0.00000 0.00000 0.00018 0.00018 -0.01002 D24 -3.13237 0.00001 0.00000 0.00029 0.00029 -3.13208 D25 -3.02997 -0.00002 0.00000 0.00021 0.00021 -3.02976 D26 0.13104 -0.00002 0.00000 0.00032 0.00032 0.13136 D27 -3.04855 -0.00002 0.00000 0.00026 0.00026 -3.04828 D28 0.49610 0.00001 0.00000 0.00033 0.00033 0.49643 D29 -0.03384 0.00000 0.00000 0.00022 0.00022 -0.03361 D30 -2.77238 0.00003 0.00000 0.00029 0.00029 -2.77209 D31 0.02032 -0.00001 0.00000 -0.00018 -0.00018 0.02013 D32 -3.12228 0.00000 0.00000 -0.00006 -0.00006 -3.12233 D33 -3.14154 -0.00002 0.00000 -0.00030 -0.00030 3.14134 D34 -0.00095 -0.00001 0.00000 -0.00017 -0.00017 -0.00113 D35 -0.98612 -0.00002 0.00000 -0.00251 -0.00251 -0.98862 D36 1.17136 -0.00003 0.00000 -0.00272 -0.00272 1.16865 D37 3.13479 -0.00001 0.00000 -0.00232 -0.00232 3.13248 D38 -1.82363 0.00003 0.00000 0.00336 0.00336 -1.82027 Item Value Threshold Converged? Maximum Force 0.000184 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.004971 0.001800 NO RMS Displacement 0.001000 0.001200 YES Predicted change in Energy=-2.453174D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.574768 1.902558 0.003336 2 6 0 2.470873 2.802336 0.473638 3 6 0 3.708464 2.383854 1.122540 4 6 0 3.983875 0.954258 1.223479 5 6 0 2.986603 0.034793 0.680475 6 6 0 1.841431 0.483617 0.113769 7 1 0 5.473879 3.106997 2.159592 8 1 0 0.643258 2.211030 -0.465876 9 1 0 2.292496 3.875244 0.392740 10 6 0 4.653198 3.309730 1.481172 11 6 0 5.191845 0.484685 1.673259 12 1 0 3.196303 -1.030463 0.768406 13 1 0 1.090143 -0.204036 -0.275014 14 1 0 5.431187 -0.571115 1.669742 15 8 0 6.060046 2.736956 0.064018 16 8 0 7.822669 0.859595 0.410047 17 16 0 6.560676 1.374256 -0.015777 18 1 0 5.817044 1.033853 2.369630 19 1 0 4.562394 4.357110 1.217865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354175 0.000000 3 C 2.457015 1.458709 0.000000 4 C 2.862136 2.503363 1.459378 0.000000 5 C 2.437282 2.822774 2.496917 1.461103 0.000000 6 C 1.447999 2.429437 2.848567 2.458257 1.354259 7 H 4.615537 3.457355 2.171429 2.780414 4.220517 8 H 1.087670 2.138342 3.456649 3.948812 3.397263 9 H 2.135008 1.090639 2.182158 3.476068 3.913265 10 C 3.693354 2.456647 1.370543 2.462244 3.760834 11 C 4.228742 3.770184 2.471954 1.371857 2.459902 12 H 3.437633 3.911967 3.470631 2.183227 1.089255 13 H 2.179467 3.391927 3.937758 3.458441 2.136951 14 H 4.875237 4.644814 3.463965 2.149564 2.705876 15 O 4.562634 3.613063 2.602900 2.972010 4.138569 16 O 6.347398 5.693857 4.444963 3.925171 4.913345 17 S 5.013856 4.359522 3.232673 2.889993 3.879810 18 H 4.934663 4.233105 2.797114 2.163447 3.444236 19 H 4.052877 2.710286 2.152213 3.451682 4.631881 6 7 8 9 10 6 C 0.000000 7 H 4.925667 0.000000 8 H 2.180726 5.570524 0.000000 9 H 3.432844 3.719296 2.495359 0.000000 10 C 4.214587 1.083915 4.591052 2.660339 0.000000 11 C 3.695576 2.681899 5.314679 4.641319 2.882346 12 H 2.134634 4.923548 4.306828 5.002395 4.633342 13 H 1.090162 6.008942 2.463469 4.304889 5.303405 14 H 4.052142 3.710834 5.935104 5.590369 3.962549 15 O 4.782962 2.207250 5.467996 3.949454 2.077406 16 O 6.000362 3.691685 7.357823 6.298988 4.146808 17 S 4.804299 2.985926 5.993214 4.963788 3.102482 18 H 4.604038 2.111824 6.016137 4.940043 2.706199 19 H 4.860721 1.811198 4.774962 2.462815 1.083780 11 12 13 14 15 11 C 0.000000 12 H 2.663948 0.000000 13 H 4.592828 2.491510 0.000000 14 H 1.082595 2.453184 4.770900 0.000000 15 O 2.901061 4.784416 5.784835 3.730570 0.000000 16 O 2.942363 5.010390 6.850367 3.058260 2.598280 17 S 2.349017 4.209112 5.699557 2.810906 1.453943 18 H 1.085077 3.700487 5.556087 1.792945 2.876709 19 H 3.949591 5.576213 5.923619 5.024579 2.489824 16 17 18 19 16 O 0.000000 17 S 1.427875 0.000000 18 H 2.809424 2.521712 0.000000 19 H 4.849183 3.796370 3.734266 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.010544 0.271658 -0.592903 2 6 0 -2.130373 1.197407 -0.143372 3 6 0 -0.885359 0.815452 0.513804 4 6 0 -0.584630 -0.606443 0.646331 5 6 0 -1.565625 -1.555281 0.124626 6 6 0 -2.718747 -1.139530 -0.451114 7 1 0 0.867293 1.592645 1.533258 8 1 0 -3.947520 0.553067 -1.068202 9 1 0 -2.327757 2.264921 -0.247996 10 6 0 0.042936 1.765664 0.851076 11 6 0 0.631611 -1.044426 1.105593 12 1 0 -1.337057 -2.614436 0.236090 13 1 0 -3.457857 -1.848861 -0.823968 14 1 0 0.889621 -2.095639 1.125399 15 8 0 1.459266 1.186486 -0.553979 16 8 0 3.254983 -0.651204 -0.167513 17 16 0 1.983936 -0.168575 -0.603789 18 1 0 1.247201 -0.468909 1.789128 19 1 0 -0.066494 2.805150 0.564594 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0113757 0.6908590 0.5919454 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3166278528 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\3_DA_TSopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000289 -0.000003 0.000069 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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(RPM6) = -0.372778326158E-02 A.U. after 13 cycles NFock= 12 Conv=0.41D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000746 -0.000002916 -0.000000679 2 6 0.000003067 0.000000887 0.000002862 3 6 -0.000009629 -0.000009504 -0.000000266 4 6 -0.000003761 0.000002999 -0.000003178 5 6 0.000001827 0.000000309 0.000001161 6 6 -0.000001389 0.000002013 -0.000000599 7 1 -0.000001402 -0.000000236 0.000003422 8 1 0.000000081 0.000000007 0.000000003 9 1 -0.000000093 -0.000000067 0.000000037 10 6 0.000018514 0.000000803 -0.000014480 11 6 0.000006727 0.000003453 -0.000001139 12 1 0.000000010 0.000000045 -0.000000120 13 1 0.000000050 0.000000005 -0.000000012 14 1 0.000000310 0.000001089 -0.000000859 15 8 -0.000007916 0.000012746 0.000007251 16 8 -0.000000600 -0.000000137 0.000000620 17 16 -0.000001987 -0.000012418 0.000004168 18 1 -0.000000463 -0.000000809 -0.000001070 19 1 -0.000002600 0.000001732 0.000002879 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018514 RMS 0.000004879 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024618 RMS 0.000005108 Search for a saddle point. Step number 5 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.08568 0.00547 0.00738 0.00884 0.01114 Eigenvalues --- 0.01656 0.01877 0.02241 0.02280 0.02431 Eigenvalues --- 0.02587 0.02776 0.03045 0.03253 0.04330 Eigenvalues --- 0.04961 0.06452 0.07046 0.07898 0.08485 Eigenvalues --- 0.10282 0.10723 0.10945 0.11136 0.11212 Eigenvalues --- 0.11421 0.14197 0.14849 0.15033 0.16485 Eigenvalues --- 0.20071 0.23868 0.25839 0.26252 0.26375 Eigenvalues --- 0.26663 0.27400 0.27501 0.27973 0.28061 Eigenvalues --- 0.29306 0.40561 0.41607 0.42517 0.45503 Eigenvalues --- 0.49695 0.62062 0.63725 0.66935 0.70772 Eigenvalues --- 0.87280 Eigenvectors required to have negative eigenvalues: R14 D28 D30 R18 A29 1 0.72573 -0.28818 -0.24501 -0.21512 0.16525 D20 R9 R7 R6 D17 1 0.16396 -0.15483 -0.13800 0.13502 0.13073 RFO step: Lambda0=8.691612194D-09 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00008340 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55902 0.00000 0.00000 0.00000 0.00000 2.55902 R2 2.73632 0.00000 0.00000 0.00001 0.00001 2.73633 R3 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R4 2.75656 0.00000 0.00000 0.00001 0.00001 2.75657 R5 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R6 2.75782 -0.00001 0.00000 0.00002 0.00002 2.75784 R7 2.58995 0.00001 0.00000 -0.00001 -0.00001 2.58994 R8 2.76108 0.00000 0.00000 0.00001 0.00001 2.76109 R9 2.59243 0.00000 0.00000 -0.00003 -0.00003 2.59241 R10 2.55918 0.00000 0.00000 -0.00001 -0.00001 2.55917 R11 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R12 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R13 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R14 3.92573 -0.00002 0.00000 0.00020 0.00020 3.92593 R15 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R16 2.04581 0.00000 0.00000 0.00000 0.00000 2.04580 R17 2.05050 0.00000 0.00000 -0.00001 -0.00001 2.05049 R18 2.74755 0.00001 0.00000 -0.00002 -0.00002 2.74754 R19 2.69829 0.00000 0.00000 -0.00001 -0.00001 2.69828 A1 2.09759 0.00000 0.00000 0.00000 0.00000 2.09759 A2 2.12717 0.00000 0.00000 0.00000 0.00000 2.12717 A3 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 A4 2.12386 0.00000 0.00000 0.00000 0.00000 2.12387 A5 2.11724 0.00000 0.00000 0.00000 0.00000 2.11724 A6 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 A7 2.06225 0.00000 0.00000 0.00000 0.00000 2.06225 A8 2.10299 0.00001 0.00000 0.00000 0.00000 2.10298 A9 2.11015 -0.00001 0.00000 0.00001 0.00001 2.11016 A10 2.05098 0.00000 0.00000 0.00000 0.00000 2.05097 A11 2.12252 -0.00001 0.00000 0.00000 0.00000 2.12252 A12 2.10302 0.00001 0.00000 0.00000 0.00000 2.10302 A13 2.12248 0.00000 0.00000 0.00000 0.00000 2.12249 A14 2.04208 0.00000 0.00000 0.00000 0.00000 2.04207 A15 2.11845 0.00000 0.00000 0.00000 0.00000 2.11846 A16 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A17 2.05331 0.00000 0.00000 0.00000 0.00000 2.05331 A18 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A19 2.16438 0.00000 0.00000 0.00000 0.00000 2.16438 A20 1.67302 -0.00001 0.00000 0.00005 0.00005 1.67307 A21 2.13121 0.00000 0.00000 0.00000 0.00000 2.13121 A22 1.43301 0.00000 0.00000 -0.00010 -0.00010 1.43291 A23 1.97823 0.00000 0.00000 0.00000 0.00000 1.97823 A24 1.72891 0.00001 0.00000 0.00007 0.00007 1.72899 A25 2.12636 0.00000 0.00000 0.00002 0.00002 2.12638 A26 2.14662 0.00000 0.00000 0.00002 0.00002 2.14664 A27 1.94796 0.00000 0.00000 0.00001 0.00001 1.94797 A28 2.12826 -0.00002 0.00000 0.00000 0.00000 2.12826 A29 2.24692 0.00000 0.00000 0.00004 0.00004 2.24696 D1 -0.02044 0.00000 0.00000 0.00001 0.00001 -0.02044 D2 3.13280 0.00000 0.00000 0.00000 0.00000 3.13280 D3 3.12318 0.00000 0.00000 0.00000 0.00000 3.12318 D4 -0.00677 0.00000 0.00000 0.00000 0.00000 -0.00677 D5 -0.00486 0.00000 0.00000 0.00001 0.00001 -0.00485 D6 3.13758 0.00000 0.00000 0.00001 0.00001 3.13759 D7 3.13479 0.00000 0.00000 0.00001 0.00001 3.13480 D8 -0.00596 0.00000 0.00000 0.00001 0.00001 -0.00595 D9 0.02958 0.00000 0.00000 -0.00002 -0.00002 0.02955 D10 3.03854 0.00000 0.00000 -0.00001 -0.00001 3.03853 D11 -3.12318 0.00000 0.00000 -0.00002 -0.00002 -3.12320 D12 -0.11422 0.00000 0.00000 -0.00001 -0.00001 -0.11422 D13 -0.01412 0.00000 0.00000 0.00003 0.00003 -0.01409 D14 3.00418 0.00000 0.00000 0.00006 0.00006 3.00424 D15 -3.02251 0.00000 0.00000 0.00001 0.00001 -3.02250 D16 -0.00422 0.00000 0.00000 0.00005 0.00005 -0.00417 D17 2.88352 0.00000 0.00000 0.00003 0.00003 2.88354 D18 -1.92637 -0.00001 0.00000 -0.00006 -0.00006 -1.92643 D19 -0.10161 0.00000 0.00000 0.00006 0.00006 -0.10155 D20 -0.39438 0.00000 0.00000 0.00004 0.00004 -0.39433 D21 1.07892 -0.00001 0.00000 -0.00005 -0.00005 1.07888 D22 2.90368 0.00000 0.00000 0.00007 0.00007 2.90376 D23 -0.01002 0.00000 0.00000 -0.00002 -0.00002 -0.01004 D24 -3.13208 0.00000 0.00000 -0.00002 -0.00002 -3.13210 D25 -3.02976 0.00000 0.00000 -0.00005 -0.00005 -3.02981 D26 0.13136 0.00000 0.00000 -0.00005 -0.00005 0.13131 D27 -3.04828 0.00000 0.00000 -0.00001 -0.00001 -3.04829 D28 0.49643 0.00000 0.00000 -0.00016 -0.00016 0.49627 D29 -0.03361 0.00000 0.00000 0.00003 0.00003 -0.03359 D30 -2.77209 0.00000 0.00000 -0.00013 -0.00013 -2.77222 D31 0.02013 0.00000 0.00000 0.00000 0.00000 0.02013 D32 -3.12233 0.00000 0.00000 0.00000 0.00000 -3.12234 D33 3.14134 0.00000 0.00000 0.00000 0.00000 3.14134 D34 -0.00113 0.00000 0.00000 0.00000 0.00000 -0.00113 D35 -0.98862 0.00000 0.00000 0.00023 0.00023 -0.98840 D36 1.16865 0.00000 0.00000 0.00022 0.00022 1.16886 D37 3.13248 0.00000 0.00000 0.00020 0.00020 3.13267 D38 -1.82027 0.00000 0.00000 -0.00020 -0.00020 -1.82047 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000431 0.001800 YES RMS Displacement 0.000083 0.001200 YES Predicted change in Energy= 1.378587D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3542 -DE/DX = 0.0 ! ! R2 R(1,6) 1.448 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0877 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4587 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0906 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4594 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3705 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4611 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3719 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3543 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0893 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0902 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0839 -DE/DX = 0.0 ! ! R14 R(10,15) 2.0774 -DE/DX = 0.0 ! ! R15 R(10,19) 1.0838 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0826 -DE/DX = 0.0 ! ! R17 R(11,18) 1.0851 -DE/DX = 0.0 ! ! R18 R(15,17) 1.4539 -DE/DX = 0.0 ! ! R19 R(16,17) 1.4279 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.1829 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.8776 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.9394 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6885 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3092 -DE/DX = 0.0 ! ! A6 A(3,2,9) 116.9992 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.1584 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4922 -DE/DX = 0.0 ! ! A9 A(4,3,10) 120.9028 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.5123 -DE/DX = 0.0 ! ! A11 A(3,4,11) 121.6114 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.4943 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6094 -DE/DX = 0.0 ! ! A14 A(4,5,12) 117.0024 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3785 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.8243 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.6461 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.5295 -DE/DX = 0.0 ! ! A19 A(3,10,7) 124.0099 -DE/DX = 0.0 ! ! A20 A(3,10,15) 95.857 -DE/DX = 0.0 ! ! A21 A(3,10,19) 122.1093 -DE/DX = 0.0 ! ! A22 A(7,10,15) 82.1057 -DE/DX = 0.0 ! ! A23 A(7,10,19) 113.3444 -DE/DX = 0.0 ! ! A24 A(15,10,19) 99.0595 -DE/DX = 0.0 ! ! A25 A(4,11,14) 121.8316 -DE/DX = 0.0 ! ! A26 A(4,11,18) 122.992 -DE/DX = 0.0 ! ! A27 A(14,11,18) 111.61 -DE/DX = 0.0 ! ! A28 A(10,15,17) 121.9403 -DE/DX = 0.0 ! ! A29 A(15,17,16) 128.7391 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -1.1712 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.496 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 178.9448 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.388 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.2783 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.77 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.6102 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.3415 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 1.6947 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 174.0955 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -178.945 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -6.5442 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.8091 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 172.1266 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -173.1773 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -0.2416 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 165.2133 -DE/DX = 0.0 ! ! D18 D(2,3,10,15) -110.3727 -DE/DX = 0.0 ! ! D19 D(2,3,10,19) -5.8216 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -22.5962 -DE/DX = 0.0 ! ! D21 D(4,3,10,15) 61.8177 -DE/DX = 0.0 ! ! D22 D(4,3,10,19) 166.3688 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -0.5741 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) -179.455 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) -173.5926 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) 7.5265 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -174.6536 -DE/DX = 0.0 ! ! D28 D(3,4,11,18) 28.4433 -DE/DX = 0.0 ! ! D29 D(5,4,11,14) -1.9259 -DE/DX = 0.0 ! ! D30 D(5,4,11,18) -158.829 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 1.1536 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) -178.8965 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) 179.9857 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) -0.0645 -DE/DX = 0.0 ! ! D35 D(3,10,15,17) -56.644 -DE/DX = 0.0 ! ! D36 D(7,10,15,17) 66.9584 -DE/DX = 0.0 ! ! D37 D(19,10,15,17) 179.4776 -DE/DX = 0.0 ! ! D38 D(10,15,17,16) -104.2937 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.574768 1.902558 0.003336 2 6 0 2.470873 2.802336 0.473638 3 6 0 3.708464 2.383854 1.122540 4 6 0 3.983875 0.954258 1.223479 5 6 0 2.986603 0.034793 0.680475 6 6 0 1.841431 0.483617 0.113769 7 1 0 5.473879 3.106997 2.159592 8 1 0 0.643258 2.211030 -0.465876 9 1 0 2.292496 3.875244 0.392740 10 6 0 4.653198 3.309730 1.481172 11 6 0 5.191845 0.484685 1.673259 12 1 0 3.196303 -1.030463 0.768406 13 1 0 1.090143 -0.204036 -0.275014 14 1 0 5.431187 -0.571115 1.669742 15 8 0 6.060046 2.736956 0.064018 16 8 0 7.822669 0.859595 0.410047 17 16 0 6.560676 1.374256 -0.015777 18 1 0 5.817044 1.033853 2.369630 19 1 0 4.562394 4.357110 1.217865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354175 0.000000 3 C 2.457015 1.458709 0.000000 4 C 2.862136 2.503363 1.459378 0.000000 5 C 2.437282 2.822774 2.496917 1.461103 0.000000 6 C 1.447999 2.429437 2.848567 2.458257 1.354259 7 H 4.615537 3.457355 2.171429 2.780414 4.220517 8 H 1.087670 2.138342 3.456649 3.948812 3.397263 9 H 2.135008 1.090639 2.182158 3.476068 3.913265 10 C 3.693354 2.456647 1.370543 2.462244 3.760834 11 C 4.228742 3.770184 2.471954 1.371857 2.459902 12 H 3.437633 3.911967 3.470631 2.183227 1.089255 13 H 2.179467 3.391927 3.937758 3.458441 2.136951 14 H 4.875237 4.644814 3.463965 2.149564 2.705876 15 O 4.562634 3.613063 2.602900 2.972010 4.138569 16 O 6.347398 5.693857 4.444963 3.925171 4.913345 17 S 5.013856 4.359522 3.232673 2.889993 3.879810 18 H 4.934663 4.233105 2.797114 2.163447 3.444236 19 H 4.052877 2.710286 2.152213 3.451682 4.631881 6 7 8 9 10 6 C 0.000000 7 H 4.925667 0.000000 8 H 2.180726 5.570524 0.000000 9 H 3.432844 3.719296 2.495359 0.000000 10 C 4.214587 1.083915 4.591052 2.660339 0.000000 11 C 3.695576 2.681899 5.314679 4.641319 2.882346 12 H 2.134634 4.923548 4.306828 5.002395 4.633342 13 H 1.090162 6.008942 2.463469 4.304889 5.303405 14 H 4.052142 3.710834 5.935104 5.590369 3.962549 15 O 4.782962 2.207250 5.467996 3.949454 2.077406 16 O 6.000362 3.691685 7.357823 6.298988 4.146808 17 S 4.804299 2.985926 5.993214 4.963788 3.102482 18 H 4.604038 2.111824 6.016137 4.940043 2.706199 19 H 4.860721 1.811198 4.774962 2.462815 1.083780 11 12 13 14 15 11 C 0.000000 12 H 2.663948 0.000000 13 H 4.592828 2.491510 0.000000 14 H 1.082595 2.453184 4.770900 0.000000 15 O 2.901061 4.784416 5.784835 3.730570 0.000000 16 O 2.942363 5.010390 6.850367 3.058260 2.598280 17 S 2.349017 4.209112 5.699557 2.810906 1.453943 18 H 1.085077 3.700487 5.556087 1.792945 2.876709 19 H 3.949591 5.576213 5.923619 5.024579 2.489824 16 17 18 19 16 O 0.000000 17 S 1.427875 0.000000 18 H 2.809424 2.521712 0.000000 19 H 4.849183 3.796370 3.734266 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.010544 0.271658 -0.592903 2 6 0 -2.130373 1.197407 -0.143372 3 6 0 -0.885359 0.815452 0.513804 4 6 0 -0.584630 -0.606443 0.646331 5 6 0 -1.565625 -1.555281 0.124626 6 6 0 -2.718747 -1.139530 -0.451114 7 1 0 0.867293 1.592645 1.533258 8 1 0 -3.947520 0.553067 -1.068202 9 1 0 -2.327757 2.264921 -0.247996 10 6 0 0.042936 1.765664 0.851076 11 6 0 0.631611 -1.044426 1.105593 12 1 0 -1.337057 -2.614436 0.236090 13 1 0 -3.457857 -1.848861 -0.823968 14 1 0 0.889621 -2.095639 1.125399 15 8 0 1.459266 1.186486 -0.553979 16 8 0 3.254983 -0.651204 -0.167513 17 16 0 1.983936 -0.168575 -0.603789 18 1 0 1.247201 -0.468909 1.789128 19 1 0 -0.066494 2.805150 0.564594 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0113757 0.6908590 0.5919454 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16873 -1.10168 -1.08056 -1.01845 -0.99243 Alpha occ. eigenvalues -- -0.90568 -0.84891 -0.77590 -0.74768 -0.71678 Alpha occ. eigenvalues -- -0.63686 -0.61353 -0.59376 -0.56141 -0.54490 Alpha occ. eigenvalues -- -0.54017 -0.53152 -0.51862 -0.51312 -0.49681 Alpha occ. eigenvalues -- -0.48165 -0.45781 -0.44367 -0.43622 -0.42761 Alpha occ. eigenvalues -- -0.40141 -0.38039 -0.34388 -0.31283 Alpha virt. eigenvalues -- -0.03882 -0.01312 0.02282 0.03064 0.04073 Alpha virt. eigenvalues -- 0.08866 0.10092 0.13864 0.14011 0.15607 Alpha virt. eigenvalues -- 0.16549 0.17958 0.18550 0.18986 0.20315 Alpha virt. eigenvalues -- 0.20569 0.20984 0.21087 0.21236 0.21969 Alpha virt. eigenvalues -- 0.22123 0.22269 0.23446 0.27921 0.28862 Alpha virt. eigenvalues -- 0.29451 0.29985 0.33106 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16873 -1.10168 -1.08056 -1.01845 -0.99243 1 1 C 1S 0.00692 0.28449 -0.16338 0.35597 0.19456 2 1PX 0.00475 0.10053 -0.04687 0.03777 0.05233 3 1PY -0.00079 -0.01983 0.01453 -0.06051 0.13276 4 1PZ 0.00206 0.05062 -0.02433 0.01931 0.02719 5 2 C 1S 0.01235 0.31334 -0.14635 0.12572 0.39194 6 1PX 0.00714 0.03504 0.00819 -0.14048 0.02506 7 1PY -0.00487 -0.10197 0.05335 -0.09071 0.00507 8 1PZ 0.00258 0.01688 0.00183 -0.06991 0.01298 9 3 C 1S 0.04704 0.38666 -0.09376 -0.29623 0.27741 10 1PX 0.02075 -0.01403 0.05371 -0.17129 -0.05060 11 1PY -0.01161 -0.05883 0.02784 -0.02852 0.20613 12 1PZ 0.00198 -0.02347 0.01597 -0.07351 -0.03552 13 4 C 1S 0.06750 0.38694 -0.10598 -0.27089 -0.31984 14 1PX 0.02935 -0.04239 0.05035 -0.15110 -0.04395 15 1PY 0.00788 0.04435 0.00588 -0.07191 0.19085 16 1PZ -0.00165 -0.03436 0.01765 -0.06424 -0.00616 17 5 C 1S 0.02044 0.31354 -0.15229 0.15303 -0.36895 18 1PX 0.01011 -0.00934 0.02580 -0.16206 -0.04618 19 1PY 0.00878 0.11234 -0.04610 0.01501 -0.01341 20 1PZ 0.00328 -0.00476 0.01082 -0.07968 -0.02225 21 6 C 1S 0.00815 0.29041 -0.16789 0.37551 -0.14887 22 1PX 0.00532 0.08267 -0.03733 0.01595 -0.09562 23 1PY 0.00230 0.06404 -0.03370 0.06206 0.10134 24 1PZ 0.00229 0.04143 -0.01940 0.00851 -0.04709 25 7 H 1S 0.03051 0.07831 0.01719 -0.15477 0.09021 26 8 H 1S 0.00115 0.08087 -0.05037 0.13529 0.07828 27 9 H 1S 0.00348 0.09744 -0.04401 0.02713 0.18068 28 10 C 1S 0.03904 0.20251 0.00424 -0.35200 0.29780 29 1PX 0.00704 -0.05692 0.03669 0.04906 -0.08985 30 1PY -0.02377 -0.08028 0.00041 0.08843 -0.01650 31 1PZ -0.00396 -0.02788 -0.00591 0.00473 -0.03659 32 11 C 1S 0.09249 0.17710 -0.02935 -0.29949 -0.30796 33 1PX 0.01508 -0.09345 0.01913 0.07318 0.10423 34 1PY 0.02791 0.04498 0.00930 -0.06395 0.01429 35 1PZ -0.02721 -0.03524 0.00458 0.01834 0.03988 36 12 H 1S 0.00777 0.09560 -0.04689 0.04020 -0.16973 37 13 H 1S 0.00148 0.08376 -0.05254 0.14490 -0.06083 38 14 H 1S 0.03373 0.05443 -0.01882 -0.10067 -0.13834 39 15 O 1S 0.40301 0.17223 0.59208 0.15136 0.03339 40 1PX 0.10522 -0.01917 0.04834 0.06495 -0.01665 41 1PY -0.21446 -0.04575 -0.17578 -0.05217 0.01446 42 1PZ 0.01634 0.01604 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0.85241 26 8 H 1S 0.84551 27 9 H 1S 0.85668 28 10 C 1S 1.13750 29 1PX 0.96648 30 1PY 1.06761 31 1PZ 0.91753 32 11 C 1S 1.12853 33 1PX 1.08293 34 1PY 1.17446 35 1PZ 1.15756 36 12 H 1S 0.83941 37 13 H 1S 0.85873 38 14 H 1S 0.82331 39 15 O 1S 1.88482 40 1PX 1.62246 41 1PY 1.50554 42 1PZ 1.62598 43 16 O 1S 1.87490 44 1PX 1.49496 45 1PY 1.62550 46 1PZ 1.63783 47 17 S 1S 1.88046 48 1PX 0.80202 49 1PY 0.82766 50 1PZ 0.81835 51 1D 0 0.07275 52 1D+1 0.05374 53 1D-1 0.04770 54 1D+2 0.09634 55 1D-2 0.20281 56 18 H 1S 0.82142 57 19 H 1S 0.85223 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.221148 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.069768 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.142572 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.795476 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.259802 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.055095 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 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0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.858728 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.823307 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.638809 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.633191 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.801844 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.821415 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 O 0.000000 17 S 0.000000 18 H 0.000000 19 H 0.852235 Mulliken charges: 1 1 C -0.221148 2 C -0.069768 3 C -0.142572 4 C 0.204524 5 C -0.259802 6 C -0.055095 7 H 0.147592 8 H 0.154487 9 H 0.143321 10 C -0.089120 11 C -0.543476 12 H 0.160587 13 H 0.141272 14 H 0.176693 15 O -0.638809 16 O -0.633191 17 S 1.198156 18 H 0.178585 19 H 0.147765 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.066661 2 C 0.073553 3 C -0.142572 4 C 0.204524 5 C -0.099215 6 C 0.086177 10 C 0.206237 11 C -0.188199 15 O -0.638809 16 O -0.633191 17 S 1.198156 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8206 Y= 0.5584 Z= -0.3802 Tot= 2.9004 N-N= 3.373166278528D+02 E-N=-6.031500486160D+02 KE=-3.430472298430D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168734 -0.903632 2 O -1.101676 -1.079850 3 O -1.080559 -0.893060 4 O -1.018450 -1.014047 5 O -0.992433 -1.003332 6 O -0.905683 -0.908851 7 O -0.848908 -0.859794 8 O -0.775896 -0.777238 9 O -0.747679 -0.660452 10 O -0.716776 -0.679374 11 O -0.636858 -0.621374 12 O -0.613533 -0.578995 13 O -0.593756 -0.609627 14 O -0.561413 -0.453694 15 O -0.544897 -0.420817 16 O -0.540172 -0.425705 17 O -0.531518 -0.525534 18 O -0.518623 -0.427107 19 O -0.513120 -0.530803 20 O -0.496814 -0.469507 21 O -0.481655 -0.445770 22 O -0.457807 -0.442639 23 O -0.443671 -0.332512 24 O -0.436216 -0.436628 25 O -0.427614 -0.277543 26 O -0.401411 -0.384022 27 O -0.380387 -0.366192 28 O -0.343875 -0.288718 29 O -0.312834 -0.335543 30 V -0.038823 -0.289049 31 V -0.013120 -0.178003 32 V 0.022820 -0.163635 33 V 0.030635 -0.238909 34 V 0.040734 -0.195652 35 V 0.088662 -0.205858 36 V 0.100917 -0.068903 37 V 0.138643 -0.214489 38 V 0.140114 -0.210250 39 V 0.156066 -0.225793 40 V 0.165490 -0.197082 41 V 0.179583 -0.216216 42 V 0.185501 -0.207822 43 V 0.189861 -0.214365 44 V 0.203147 -0.217396 45 V 0.205688 -0.239005 46 V 0.209840 -0.244589 47 V 0.210874 -0.255879 48 V 0.212360 -0.238425 49 V 0.219694 -0.221972 50 V 0.221229 -0.212581 51 V 0.222686 -0.224492 52 V 0.234456 -0.256056 53 V 0.279214 -0.063815 54 V 0.288615 -0.119637 55 V 0.294510 -0.095718 56 V 0.299854 -0.102749 57 V 0.331060 -0.035809 Total kinetic energy from orbitals=-3.430472298430D+01 1|1| IMPERIAL COLLEGE-CHWS-268|FTS|RPM6|ZDO|C8H8O2S1|YTS15|14-Nov-2017 |0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid =ultrafine pop=full gfprint||Title Card Required||0,1|C,1.5747678724,1 .9025581998,0.0033360907|C,2.4708733314,2.8023362945,0.4736382822|C,3. 7084637654,2.3838543042,1.1225403013|C,3.98387542,0.9542584598,1.22347 91912|C,2.9866033533,0.0347928506,0.6804746388|C,1.8414314742,0.483616 581,0.1137691468|H,5.4738791969,3.1069968082,2.1595923561|H,0.64325831 9,2.2110303879,-0.4658759984|H,2.2924964296,3.875243927,0.3927404755|C ,4.6531982262,3.3097304728,1.481172318|C,5.1918453167,0.4846848296,1.6 732593748|H,3.1963031974,-1.0304630565,0.7684061841|H,1.0901427152,-0. 2040356987,-0.2750139282|H,5.4311870964,-0.5711154956,1.6697420988|O,6 .0600462669,2.736956209,0.0640182466|O,7.822669111,0.8595951295,0.4100 465416|S,6.56067642,1.3742556638,-0.015777368|H,5.81704402,1.033853184 2,2.3696299815|H,4.5623938782,4.3571095687,1.2178650666||Version=EM64W -G09RevD.01|State=1-A|HF=-0.0037278|RMSD=4.115e-009|RMSF=4.879e-006|Di pole=-1.1055376,0.2426041,-0.1450112|PG=C01 [X(C8H8O2S1)]||@ HUMANKIND PERIODICALLY GOES THROUGH A SPEEDUP OF ITS AFFAIRS, THEREBY EXPERIENCING THE RACE BETWEEN THE RENEWABLE VITALITY OF THE LIVING, AND THE BECKONING VITIATION OF DECADENCE. IN THIS PERIODIC RACE, ANY PAUSE BECOMES A LUXURY. ONLY THEN CAN ONE REFLECT THAT ALL IS PERMITTED; ALL IS POSSIBLE. -- THE APOCRYPHA OF MUAD'DIB CHILDREN OF DUNE, BY FRANK HERBERT Job cpu time: 0 days 0 hours 0 minutes 21.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 14 11:34:29 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\3_DA_TSopt.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.5747678724,1.9025581998,0.0033360907 C,0,2.4708733314,2.8023362945,0.4736382822 C,0,3.7084637654,2.3838543042,1.1225403013 C,0,3.98387542,0.9542584598,1.2234791912 C,0,2.9866033533,0.0347928506,0.6804746388 C,0,1.8414314742,0.483616581,0.1137691468 H,0,5.4738791969,3.1069968082,2.1595923561 H,0,0.643258319,2.2110303879,-0.4658759984 H,0,2.2924964296,3.875243927,0.3927404755 C,0,4.6531982262,3.3097304728,1.481172318 C,0,5.1918453167,0.4846848296,1.6732593748 H,0,3.1963031974,-1.0304630565,0.7684061841 H,0,1.0901427152,-0.2040356987,-0.2750139282 H,0,5.4311870964,-0.5711154956,1.6697420988 O,0,6.0600462669,2.736956209,0.0640182466 O,0,7.822669111,0.8595951295,0.4100465416 S,0,6.56067642,1.3742556638,-0.015777368 H,0,5.81704402,1.0338531842,2.3696299815 H,0,4.5623938782,4.3571095687,1.2178650666 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3542 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.448 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0877 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4587 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0906 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4594 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3705 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4611 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3719 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3543 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0893 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0902 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0839 calculate D2E/DX2 analytically ! ! R14 R(10,15) 2.0774 calculate D2E/DX2 analytically ! ! R15 R(10,19) 1.0838 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0826 calculate D2E/DX2 analytically ! ! R17 R(11,18) 1.0851 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.4539 calculate D2E/DX2 analytically ! ! R19 R(16,17) 1.4279 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.1829 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.8776 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.9394 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6885 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.3092 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 116.9992 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 118.1584 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.4922 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 120.9028 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 117.5123 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 121.6114 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.4943 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6094 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 117.0024 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.3785 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.8243 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.6461 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.5295 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 124.0099 calculate D2E/DX2 analytically ! ! A20 A(3,10,15) 95.857 calculate D2E/DX2 analytically ! ! A21 A(3,10,19) 122.1093 calculate D2E/DX2 analytically ! ! A22 A(7,10,15) 82.1057 calculate D2E/DX2 analytically ! ! A23 A(7,10,19) 113.3444 calculate D2E/DX2 analytically ! ! A24 A(15,10,19) 99.0595 calculate D2E/DX2 analytically ! ! A25 A(4,11,14) 121.8316 calculate D2E/DX2 analytically ! ! A26 A(4,11,18) 122.992 calculate D2E/DX2 analytically ! ! A27 A(14,11,18) 111.61 calculate D2E/DX2 analytically ! ! A28 A(10,15,17) 121.9403 calculate D2E/DX2 analytically ! ! A29 A(15,17,16) 128.7391 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -1.1712 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.496 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 178.9448 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.388 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.2783 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 179.77 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.6102 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -0.3415 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 1.6947 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 174.0955 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -178.945 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -6.5442 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.8091 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 172.1266 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -173.1773 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -0.2416 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 165.2133 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,15) -110.3727 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,19) -5.8216 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) -22.5962 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,15) 61.8177 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,19) 166.3688 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) -0.5741 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) -179.455 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) -173.5926 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) 7.5265 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) -174.6536 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,18) 28.4433 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,14) -1.9259 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,18) -158.829 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 1.1536 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) -178.8965 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) 179.9857 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) -0.0645 calculate D2E/DX2 analytically ! ! D35 D(3,10,15,17) -56.644 calculate D2E/DX2 analytically ! ! D36 D(7,10,15,17) 66.9584 calculate D2E/DX2 analytically ! ! D37 D(19,10,15,17) 179.4776 calculate D2E/DX2 analytically ! ! D38 D(10,15,17,16) -104.2937 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 1.574768 1.902558 0.003336 2 6 0 2.470873 2.802336 0.473638 3 6 0 3.708464 2.383854 1.122540 4 6 0 3.983875 0.954258 1.223479 5 6 0 2.986603 0.034793 0.680475 6 6 0 1.841431 0.483617 0.113769 7 1 0 5.473879 3.106997 2.159592 8 1 0 0.643258 2.211030 -0.465876 9 1 0 2.292496 3.875244 0.392740 10 6 0 4.653198 3.309730 1.481172 11 6 0 5.191845 0.484685 1.673259 12 1 0 3.196303 -1.030463 0.768406 13 1 0 1.090143 -0.204036 -0.275014 14 1 0 5.431187 -0.571115 1.669742 15 8 0 6.060046 2.736956 0.064018 16 8 0 7.822669 0.859595 0.410047 17 16 0 6.560676 1.374256 -0.015777 18 1 0 5.817044 1.033853 2.369630 19 1 0 4.562394 4.357110 1.217865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354175 0.000000 3 C 2.457015 1.458709 0.000000 4 C 2.862136 2.503363 1.459378 0.000000 5 C 2.437282 2.822774 2.496917 1.461103 0.000000 6 C 1.447999 2.429437 2.848567 2.458257 1.354259 7 H 4.615537 3.457355 2.171429 2.780414 4.220517 8 H 1.087670 2.138342 3.456649 3.948812 3.397263 9 H 2.135008 1.090639 2.182158 3.476068 3.913265 10 C 3.693354 2.456647 1.370543 2.462244 3.760834 11 C 4.228742 3.770184 2.471954 1.371857 2.459902 12 H 3.437633 3.911967 3.470631 2.183227 1.089255 13 H 2.179467 3.391927 3.937758 3.458441 2.136951 14 H 4.875237 4.644814 3.463965 2.149564 2.705876 15 O 4.562634 3.613063 2.602900 2.972010 4.138569 16 O 6.347398 5.693857 4.444963 3.925171 4.913345 17 S 5.013856 4.359522 3.232673 2.889993 3.879810 18 H 4.934663 4.233105 2.797114 2.163447 3.444236 19 H 4.052877 2.710286 2.152213 3.451682 4.631881 6 7 8 9 10 6 C 0.000000 7 H 4.925667 0.000000 8 H 2.180726 5.570524 0.000000 9 H 3.432844 3.719296 2.495359 0.000000 10 C 4.214587 1.083915 4.591052 2.660339 0.000000 11 C 3.695576 2.681899 5.314679 4.641319 2.882346 12 H 2.134634 4.923548 4.306828 5.002395 4.633342 13 H 1.090162 6.008942 2.463469 4.304889 5.303405 14 H 4.052142 3.710834 5.935104 5.590369 3.962549 15 O 4.782962 2.207250 5.467996 3.949454 2.077406 16 O 6.000362 3.691685 7.357823 6.298988 4.146808 17 S 4.804299 2.985926 5.993214 4.963788 3.102482 18 H 4.604038 2.111824 6.016137 4.940043 2.706199 19 H 4.860721 1.811198 4.774962 2.462815 1.083780 11 12 13 14 15 11 C 0.000000 12 H 2.663948 0.000000 13 H 4.592828 2.491510 0.000000 14 H 1.082595 2.453184 4.770900 0.000000 15 O 2.901061 4.784416 5.784835 3.730570 0.000000 16 O 2.942363 5.010390 6.850367 3.058260 2.598280 17 S 2.349017 4.209112 5.699557 2.810906 1.453943 18 H 1.085077 3.700487 5.556087 1.792945 2.876709 19 H 3.949591 5.576213 5.923619 5.024579 2.489824 16 17 18 19 16 O 0.000000 17 S 1.427875 0.000000 18 H 2.809424 2.521712 0.000000 19 H 4.849183 3.796370 3.734266 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.010544 0.271658 -0.592903 2 6 0 -2.130373 1.197407 -0.143372 3 6 0 -0.885359 0.815452 0.513804 4 6 0 -0.584630 -0.606443 0.646331 5 6 0 -1.565625 -1.555281 0.124626 6 6 0 -2.718747 -1.139530 -0.451114 7 1 0 0.867293 1.592645 1.533258 8 1 0 -3.947520 0.553067 -1.068202 9 1 0 -2.327757 2.264921 -0.247996 10 6 0 0.042936 1.765664 0.851076 11 6 0 0.631611 -1.044426 1.105593 12 1 0 -1.337057 -2.614436 0.236090 13 1 0 -3.457857 -1.848861 -0.823968 14 1 0 0.889621 -2.095639 1.125399 15 8 0 1.459266 1.186486 -0.553979 16 8 0 3.254983 -0.651204 -0.167513 17 16 0 1.983936 -0.168575 -0.603789 18 1 0 1.247201 -0.468909 1.789128 19 1 0 -0.066494 2.805150 0.564594 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0113757 0.6908590 0.5919454 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -5.689103735508 0.513358623086 -1.120423525634 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -4.025822274166 2.262771384353 -0.270934293993 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -1.673085870992 1.540980197715 0.970948037110 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -1.104790243220 -1.146010281853 1.221389419389 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -2.958602871808 -2.939055197434 0.235509930473 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -5.137688016908 -2.153399776416 -0.852481484304 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 1.638945932849 3.009662046990 2.897437083528 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 -7.459731950311 1.045145475549 -2.018609426498 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -4.398823279732 4.280081315032 -0.468645068967 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 0.081136552773 3.336621006568 1.608301062941 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 1.193572632983 -1.973678638665 2.089267182935 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 -2.526671391613 -4.940567382283 0.446145582437 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 -6.534402404425 -3.493840428791 -1.557073266594 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 1.681139573809 -3.960184510888 2.126695169241 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O15 Shell 15 SP 6 bf 39 - 42 2.757612434421 2.242133716847 -1.046868266204 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O16 Shell 16 SP 6 bf 43 - 46 6.151025938467 -1.230596706477 -0.316553602684 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom S17 Shell 17 SPD 6 bf 47 - 55 3.749095459072 -0.318560809723 -1.140995241336 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom H18 Shell 18 S 6 bf 56 - 56 2.356868023179 -0.886109293486 3.380962785154 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 -0.125655870933 5.300965746360 1.066927980664 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3166278528 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\3_DA_TSopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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(RPM6) = -0.372778326306E-02 A.U. after 2 cycles NFock= 1 Conv=0.37D-09 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.22D-01 Max=4.71D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.14D-02 Max=7.46D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.85D-02 Max=2.65D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=8.45D-03 Max=6.23D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.60D-03 Max=1.94D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=4.96D-04 Max=3.79D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.57D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.50D-05 Max=4.42D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 59 RMS=1.14D-05 Max=1.01D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=2.59D-06 Max=2.21D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 23 RMS=5.79D-07 Max=3.80D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.03D-07 Max=7.18D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=1.87D-08 Max=1.56D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=3.87D-09 Max=3.47D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 108.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16873 -1.10168 -1.08056 -1.01845 -0.99243 Alpha occ. eigenvalues -- -0.90568 -0.84891 -0.77590 -0.74768 -0.71678 Alpha occ. eigenvalues -- -0.63686 -0.61353 -0.59376 -0.56141 -0.54490 Alpha occ. eigenvalues -- -0.54017 -0.53152 -0.51862 -0.51312 -0.49681 Alpha occ. eigenvalues -- -0.48165 -0.45781 -0.44367 -0.43622 -0.42761 Alpha occ. eigenvalues -- -0.40141 -0.38039 -0.34388 -0.31283 Alpha virt. eigenvalues -- -0.03882 -0.01312 0.02282 0.03064 0.04073 Alpha virt. eigenvalues -- 0.08866 0.10092 0.13864 0.14011 0.15607 Alpha virt. eigenvalues -- 0.16549 0.17958 0.18550 0.18986 0.20315 Alpha virt. eigenvalues -- 0.20569 0.20984 0.21087 0.21236 0.21969 Alpha virt. eigenvalues -- 0.22123 0.22269 0.23446 0.27921 0.28862 Alpha virt. eigenvalues -- 0.29451 0.29985 0.33106 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16873 -1.10168 -1.08056 -1.01845 -0.99243 1 1 C 1S 0.00692 0.28449 -0.16338 0.35597 0.19456 2 1PX 0.00475 0.10053 -0.04687 0.03777 0.05233 3 1PY -0.00079 -0.01983 0.01453 -0.06051 0.13276 4 1PZ 0.00206 0.05062 -0.02433 0.01931 0.02719 5 2 C 1S 0.01235 0.31334 -0.14635 0.12572 0.39194 6 1PX 0.00714 0.03504 0.00819 -0.14048 0.02506 7 1PY -0.00487 -0.10197 0.05335 -0.09071 0.00507 8 1PZ 0.00258 0.01688 0.00183 -0.06991 0.01298 9 3 C 1S 0.04704 0.38666 -0.09376 -0.29623 0.27741 10 1PX 0.02075 -0.01403 0.05371 -0.17129 -0.05060 11 1PY -0.01161 -0.05883 0.02784 -0.02852 0.20613 12 1PZ 0.00198 -0.02347 0.01597 -0.07351 -0.03552 13 4 C 1S 0.06750 0.38694 -0.10598 -0.27089 -0.31984 14 1PX 0.02935 -0.04239 0.05035 -0.15110 -0.04395 15 1PY 0.00788 0.04435 0.00588 -0.07191 0.19085 16 1PZ -0.00165 -0.03436 0.01765 -0.06424 -0.00616 17 5 C 1S 0.02044 0.31354 -0.15229 0.15303 -0.36895 18 1PX 0.01011 -0.00934 0.02580 -0.16206 -0.04618 19 1PY 0.00878 0.11234 -0.04610 0.01501 -0.01341 20 1PZ 0.00328 -0.00476 0.01082 -0.07968 -0.02225 21 6 C 1S 0.00815 0.29041 -0.16789 0.37551 -0.14887 22 1PX 0.00532 0.08267 -0.03733 0.01595 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-0.00722 -0.04666 0.01550 43 16 O 1S 0.47652 -0.24402 -0.49701 -0.03440 0.04954 44 1PX -0.23622 0.07413 0.13657 0.01029 -0.00386 45 1PY 0.11708 -0.02569 -0.02514 0.01212 0.00986 46 1PZ -0.06831 0.03243 0.05104 -0.00947 -0.00913 47 17 S 1S 0.62413 -0.03484 0.04119 0.03671 -0.00784 48 1PX 0.15321 -0.15557 -0.28717 0.00746 0.03910 49 1PY 0.12469 0.09535 0.32011 0.08976 0.01915 50 1PZ 0.11732 -0.01004 -0.05770 -0.04703 -0.01498 51 1D 0 -0.05505 0.00333 -0.01128 -0.01131 -0.00327 52 1D+1 0.02966 -0.01633 -0.02717 0.00320 0.00484 53 1D-1 -0.01114 0.00664 0.01362 0.00006 0.00207 54 1D+2 0.00546 -0.02478 -0.07262 -0.01774 0.00298 55 1D-2 -0.07479 0.00616 -0.00818 -0.01074 -0.00621 56 18 H 1S 0.05520 0.06382 -0.00560 -0.13605 -0.09490 57 19 H 1S 0.00919 0.06776 0.00092 -0.12346 0.14048 6 7 8 9 10 O O O O O Eigenvalues -- -0.90568 -0.84891 -0.77590 -0.74768 -0.71678 1 1 C 1S -0.25336 0.30969 0.09791 -0.16778 0.18872 2 1PX -0.03509 -0.12680 -0.06213 0.05787 -0.07494 3 1PY -0.20858 -0.13696 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0.17028 -0.11662 0.12763 24 1PZ 0.04253 -0.09418 -0.07207 -0.00368 0.02523 25 7 H 1S 0.16105 0.18874 -0.07485 -0.11662 0.17108 26 8 H 1S -0.12188 0.19839 0.04967 -0.12427 0.15277 27 9 H 1S -0.12272 -0.06708 -0.24895 0.04957 -0.06184 28 10 C 1S 0.37824 0.26298 -0.15397 -0.11639 0.20960 29 1PX -0.01653 0.09878 -0.03095 -0.14314 0.11432 30 1PY 0.00058 0.04045 -0.18318 -0.06415 0.09305 31 1PZ -0.00078 0.05377 0.00329 -0.01969 0.09787 32 11 C 1S -0.32728 0.32720 -0.16772 0.10095 -0.24095 33 1PX 0.03949 0.09165 -0.07831 0.16433 -0.11442 34 1PY 0.00041 0.01057 0.15467 0.00905 0.03073 35 1PZ 0.01143 0.05288 -0.03179 0.01546 -0.11700 36 12 H 1S 0.11189 -0.08052 -0.25494 -0.02143 0.06552 37 13 H 1S 0.15553 0.17754 0.05646 0.11268 -0.16631 38 14 H 1S -0.14468 0.15788 -0.17706 0.06746 -0.15042 39 15 O 1S 0.05050 -0.04618 -0.03670 -0.41144 -0.30346 40 1PX -0.03125 -0.04679 0.00922 0.08625 0.05600 41 1PY 0.03600 0.02007 -0.03590 -0.24658 -0.16210 42 1PZ 0.03224 0.06667 -0.02040 -0.03961 0.01664 43 16 O 1S 0.06762 -0.04545 0.00981 -0.41212 -0.29642 44 1PX 0.00663 -0.01564 0.00520 -0.19167 -0.15647 45 1PY 0.00847 -0.01254 0.00732 0.05158 0.06851 46 1PZ -0.00957 0.02528 -0.01154 -0.04636 -0.07750 47 17 S 1S -0.03712 0.01419 0.00795 0.41392 0.31698 48 1PX 0.04398 -0.04526 0.00498 -0.07479 -0.00701 49 1PY 0.01866 -0.04693 0.01637 -0.03753 -0.00531 50 1PZ -0.01788 0.06678 -0.02189 0.00017 -0.04347 51 1D 0 -0.00343 0.01119 -0.00360 0.00861 -0.00013 52 1D+1 0.00511 -0.00717 0.00103 -0.00661 -0.00163 53 1D-1 0.00400 0.00232 0.00041 -0.00336 0.00608 54 1D+2 0.00530 0.00477 0.00184 -0.00833 0.00241 55 1D-2 -0.00601 0.00887 -0.00420 0.00764 0.00220 56 18 H 1S -0.12880 0.21035 -0.07592 0.10791 -0.17717 57 19 H 1S 0.17367 0.12866 -0.17568 -0.08340 0.13064 11 12 13 14 15 O O O O O Eigenvalues -- -0.63686 -0.61353 -0.59376 -0.56141 -0.54490 1 1 C 1S -0.04184 -0.02306 0.19246 0.01158 -0.01725 2 1PX 0.32493 0.00227 -0.13979 0.00300 -0.14045 3 1PY -0.04235 0.31659 0.03664 0.02904 0.02781 4 1PZ 0.16629 0.00452 -0.07112 0.09383 -0.02217 5 2 C 1S -0.00205 0.07564 -0.17456 -0.00557 0.01402 6 1PX -0.00478 -0.25132 0.03361 -0.08446 0.05739 7 1PY -0.27969 0.06210 -0.22376 -0.04682 0.00831 8 1PZ -0.00071 -0.12403 0.01627 0.08631 0.08612 9 3 C 1S -0.09592 -0.01551 0.21243 0.01720 0.06751 10 1PX -0.11852 0.18830 0.11581 -0.07691 -0.14036 11 1PY -0.14140 -0.20251 0.13188 0.00400 -0.14859 12 1PZ -0.05577 0.10834 0.04904 0.23941 0.02314 13 4 C 1S -0.10299 -0.02736 -0.21074 -0.00371 0.03514 14 1PX -0.15024 0.07587 -0.14925 -0.06067 -0.17248 15 1PY 0.07303 0.27014 0.03601 0.01852 0.08694 16 1PZ -0.06406 0.05656 -0.06072 0.23564 0.05458 17 5 C 1S -0.00753 0.07970 0.17719 0.00424 0.00149 18 1PX -0.12527 -0.20478 0.06593 -0.09694 0.06563 19 1PY 0.25011 -0.18299 -0.20865 -0.02375 -0.07554 20 1PZ -0.05739 -0.09876 0.03371 0.08259 0.11039 21 6 C 1S -0.03268 -0.03112 -0.18268 -0.00426 -0.02844 22 1PX 0.27513 0.12697 0.10999 0.00954 -0.16908 23 1PY 0.18980 -0.27659 0.12774 -0.00341 -0.10032 24 1PZ 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0.10510 25 7 H 1S 0.11015 -0.09509 -0.11405 -0.27054 0.09132 26 8 H 1S 0.09388 0.19810 -0.12680 0.12680 -0.08606 27 9 H 1S 0.04868 0.29748 -0.00163 -0.11613 0.09891 28 10 C 1S -0.02898 -0.02076 -0.01277 -0.02965 -0.03302 29 1PX 0.12106 -0.11884 -0.16005 -0.17489 0.02598 30 1PY 0.07112 -0.04012 -0.19329 0.42930 -0.11913 31 1PZ 0.10511 -0.05700 -0.09978 -0.26522 0.13857 32 11 C 1S -0.04932 0.01752 0.00553 0.03640 -0.03574 33 1PX 0.14356 0.15051 -0.23126 0.02178 -0.04186 34 1PY 0.00272 0.00557 0.08247 0.42861 0.35502 35 1PZ 0.06607 0.12166 -0.08420 0.12045 0.14601 36 12 H 1S 0.05581 -0.28767 -0.01039 0.08340 0.13060 37 13 H 1S 0.10241 -0.16875 -0.14374 -0.08173 -0.11740 38 14 H 1S -0.00233 0.02401 -0.09946 -0.26704 -0.26893 39 15 O 1S -0.16458 0.02511 0.01460 -0.00386 0.05784 40 1PX 0.19821 0.01109 0.20883 0.02436 -0.17643 41 1PY -0.20194 0.03691 0.17312 0.03480 -0.02625 42 1PZ 0.33168 -0.03084 0.28040 -0.05409 -0.05893 43 16 O 1S 0.08898 -0.02425 -0.14031 -0.00532 0.01100 44 1PX 0.13374 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0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 O 0.000000 17 S 0.000000 18 H 0.000000 19 H 0.852235 Mulliken charges: 1 1 C -0.221148 2 C -0.069768 3 C -0.142572 4 C 0.204524 5 C -0.259802 6 C -0.055095 7 H 0.147592 8 H 0.154487 9 H 0.143321 10 C -0.089120 11 C -0.543476 12 H 0.160587 13 H 0.141272 14 H 0.176693 15 O -0.638809 16 O -0.633191 17 S 1.198156 18 H 0.178585 19 H 0.147765 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.066661 2 C 0.073553 3 C -0.142572 4 C 0.204524 5 C -0.099215 6 C 0.086177 10 C 0.206237 11 C -0.188199 15 O -0.638809 16 O -0.633191 17 S 1.198156 APT charges: 1 1 C -0.439012 2 C 0.039201 3 C -0.430179 4 C 0.488963 5 C -0.407818 6 C 0.118611 7 H 0.129416 8 H 0.201006 9 H 0.161255 10 C 0.039430 11 C -0.885610 12 H 0.183926 13 H 0.172897 14 H 0.227718 15 O -0.536315 16 O -0.835924 17 S 1.399860 18 H 0.186822 19 H 0.185734 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.238006 2 C 0.200456 3 C -0.430179 4 C 0.488963 5 C -0.223892 6 C 0.291509 10 C 0.354580 11 C -0.471070 15 O -0.536315 16 O -0.835924 17 S 1.399860 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8206 Y= 0.5584 Z= -0.3802 Tot= 2.9004 N-N= 3.373166278528D+02 E-N=-6.031500486163D+02 KE=-3.430472298380D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168734 -0.903632 2 O -1.101676 -1.079850 3 O -1.080559 -0.893060 4 O -1.018450 -1.014047 5 O -0.992433 -1.003332 6 O -0.905683 -0.908851 7 O -0.848908 -0.859794 8 O -0.775896 -0.777238 9 O -0.747679 -0.660452 10 O -0.716776 -0.679374 11 O -0.636858 -0.621374 12 O -0.613533 -0.578995 13 O -0.593756 -0.609627 14 O -0.561413 -0.453694 15 O -0.544897 -0.420817 16 O -0.540172 -0.425705 17 O -0.531518 -0.525534 18 O -0.518623 -0.427107 19 O -0.513120 -0.530803 20 O -0.496814 -0.469507 21 O -0.481655 -0.445770 22 O -0.457807 -0.442639 23 O -0.443671 -0.332512 24 O -0.436216 -0.436628 25 O -0.427614 -0.277543 26 O -0.401411 -0.384022 27 O -0.380387 -0.366192 28 O -0.343875 -0.288718 29 O -0.312834 -0.335543 30 V -0.038823 -0.289049 31 V -0.013120 -0.178003 32 V 0.022820 -0.163635 33 V 0.030635 -0.238909 34 V 0.040734 -0.195652 35 V 0.088662 -0.205858 36 V 0.100917 -0.068903 37 V 0.138643 -0.214489 38 V 0.140114 -0.210250 39 V 0.156066 -0.225793 40 V 0.165490 -0.197082 41 V 0.179583 -0.216216 42 V 0.185501 -0.207822 43 V 0.189861 -0.214365 44 V 0.203147 -0.217396 45 V 0.205688 -0.239005 46 V 0.209840 -0.244589 47 V 0.210874 -0.255879 48 V 0.212360 -0.238425 49 V 0.219694 -0.221972 50 V 0.221229 -0.212581 51 V 0.222686 -0.224492 52 V 0.234456 -0.256056 53 V 0.279214 -0.063815 54 V 0.288615 -0.119637 55 V 0.294510 -0.095718 56 V 0.299854 -0.102749 57 V 0.331060 -0.035809 Total kinetic energy from orbitals=-3.430472298380D+01 Exact polarizability: 159.978 -11.122 117.254 17.450 0.062 47.191 Approx polarizability: 127.269 -14.941 106.598 18.808 -1.834 37.928 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -351.7815 -1.4229 -0.4291 -0.1223 0.3596 0.5414 Low frequencies --- 1.3257 66.1131 96.0156 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 69.2713703 37.4150891 41.2725797 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 -- -351.7815 66.1131 96.0156 Red. masses -- 7.2555 7.5121 5.8483 Frc consts -- 0.5290 0.0193 0.0318 IR Inten -- 33.3695 3.0373 0.9187 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.02 -0.16 0.06 0.21 -0.11 -0.02 0.03 2 6 0.05 -0.01 0.01 -0.10 0.03 0.16 0.01 -0.03 -0.17 3 6 0.02 -0.06 -0.06 -0.01 -0.01 -0.03 -0.02 -0.04 -0.13 4 6 0.00 0.02 -0.06 -0.01 -0.03 -0.12 -0.06 -0.05 -0.09 5 6 0.02 0.02 0.02 -0.04 0.01 -0.14 -0.18 -0.04 0.12 6 6 -0.01 0.02 0.01 -0.11 0.05 0.03 -0.22 -0.02 0.22 7 1 -0.02 -0.04 0.14 0.12 -0.06 -0.21 -0.12 -0.07 0.06 8 1 0.00 0.03 0.05 -0.23 0.09 0.38 -0.11 0.00 0.04 9 1 0.05 -0.01 0.02 -0.12 0.04 0.27 0.11 -0.03 -0.33 10 6 0.31 -0.10 -0.29 0.03 -0.04 -0.10 -0.04 -0.05 -0.03 11 6 0.20 0.08 -0.27 -0.02 -0.07 -0.13 -0.04 -0.07 -0.15 12 1 0.00 0.02 0.03 0.00 0.01 -0.29 -0.24 -0.04 0.21 13 1 0.00 0.00 0.03 -0.14 0.08 0.04 -0.34 -0.01 0.43 14 1 0.14 0.06 -0.26 -0.04 -0.07 -0.18 -0.06 -0.07 -0.18 15 8 -0.23 0.06 0.24 -0.04 -0.11 -0.24 0.18 0.11 0.17 16 8 -0.02 0.05 0.02 0.12 0.22 0.34 0.09 -0.04 -0.03 17 16 -0.12 -0.04 0.11 0.13 -0.06 0.00 0.13 0.10 0.00 18 1 -0.04 -0.06 0.07 -0.03 -0.11 -0.08 -0.01 -0.09 -0.17 19 1 0.39 -0.14 -0.47 0.01 -0.03 -0.07 -0.01 -0.05 -0.02 4 5 6 A A A Frequencies -- 107.7862 158.3604 218.3087 Red. masses -- 4.9989 13.1319 5.5492 Frc consts -- 0.0342 0.1940 0.1558 IR Inten -- 3.9393 6.9541 38.8483 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.07 -0.16 0.09 -0.05 0.04 -0.03 0.02 0.10 2 6 0.17 0.01 -0.11 0.11 -0.04 -0.02 0.06 -0.03 0.03 3 6 0.06 -0.06 0.06 0.11 -0.03 -0.01 0.09 -0.09 -0.07 4 6 -0.03 -0.08 0.08 0.10 -0.04 -0.05 -0.05 -0.10 0.06 5 6 -0.13 -0.02 0.16 0.07 -0.05 0.03 -0.03 -0.05 -0.09 6 6 -0.04 0.05 0.04 0.05 -0.05 0.08 -0.02 0.01 -0.06 7 1 0.06 -0.16 0.12 0.11 -0.06 0.00 0.12 -0.06 -0.13 8 1 0.24 0.12 -0.33 0.08 -0.04 0.04 -0.08 0.08 0.25 9 1 0.29 0.02 -0.22 0.12 -0.04 -0.06 0.09 -0.02 0.07 10 6 0.07 -0.10 0.12 0.07 -0.03 0.05 0.18 -0.11 -0.22 11 6 -0.03 -0.14 0.02 0.11 -0.04 -0.13 -0.18 -0.13 0.32 12 1 -0.27 -0.04 0.32 0.07 -0.05 0.05 -0.03 -0.06 -0.21 13 1 -0.11 0.09 0.08 0.00 -0.05 0.16 -0.01 0.05 -0.16 14 1 -0.07 -0.15 -0.02 0.16 -0.04 -0.20 -0.17 -0.13 0.37 15 8 -0.16 -0.04 -0.10 0.12 0.22 -0.12 0.04 0.13 -0.09 16 8 0.03 0.25 0.04 -0.47 -0.23 0.49 -0.04 0.00 -0.08 17 16 -0.03 0.01 -0.06 -0.11 0.14 -0.18 -0.01 0.13 0.06 18 1 0.06 -0.17 -0.05 0.17 -0.08 -0.15 -0.15 -0.08 0.22 19 1 0.11 -0.09 0.17 0.04 -0.01 0.13 0.22 -0.13 -0.33 7 8 9 A A A Frequencies -- 239.2877 291.8215 304.0115 Red. masses -- 3.7029 10.5491 10.8843 Frc consts -- 0.1249 0.5293 0.5927 IR Inten -- 8.2960 42.1474 109.5381 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 -0.12 -0.05 -0.02 0.06 0.04 -0.02 -0.04 2 6 -0.12 -0.01 0.19 -0.03 0.00 -0.01 -0.01 -0.03 0.07 3 6 -0.08 -0.01 0.12 -0.01 0.02 -0.06 0.04 -0.01 0.02 4 6 -0.09 0.00 0.13 -0.05 0.02 0.06 0.01 -0.03 -0.03 5 6 -0.12 0.00 0.18 0.00 0.00 -0.01 -0.04 -0.02 0.05 6 6 0.04 -0.01 -0.15 0.03 -0.01 -0.06 -0.01 -0.02 -0.01 7 1 0.06 0.05 -0.14 -0.05 -0.10 0.09 0.14 0.14 -0.24 8 1 0.10 0.00 -0.25 -0.12 -0.03 0.18 0.08 0.00 -0.11 9 1 -0.24 -0.01 0.42 -0.07 0.00 0.03 -0.05 -0.03 0.16 10 6 0.03 -0.02 -0.14 0.07 -0.05 -0.06 -0.05 0.07 -0.01 11 6 0.00 0.00 -0.08 -0.09 0.06 0.19 0.05 -0.12 -0.18 12 1 -0.22 0.00 0.38 0.04 0.00 -0.04 -0.10 -0.03 0.16 13 1 0.13 -0.01 -0.33 0.10 -0.02 -0.19 -0.02 -0.02 0.00 14 1 0.00 0.00 -0.16 -0.11 0.08 0.43 -0.03 -0.15 -0.34 15 8 0.05 0.03 -0.01 0.26 0.00 0.39 0.47 0.19 -0.20 16 8 0.02 -0.06 0.03 0.00 0.31 0.11 0.01 0.22 -0.09 17 16 0.08 0.04 -0.04 -0.08 -0.16 -0.30 -0.25 -0.13 0.20 18 1 0.06 -0.04 -0.11 -0.02 0.23 -0.03 0.02 -0.30 0.02 19 1 0.06 -0.05 -0.28 0.23 -0.06 -0.18 -0.19 0.07 0.04 10 11 12 A A A Frequencies -- 348.0503 419.6492 436.5635 Red. masses -- 2.7380 2.6537 2.5805 Frc consts -- 0.1954 0.2753 0.2898 IR Inten -- 15.6228 4.4569 8.3237 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.03 -0.03 -0.10 0.08 -0.07 0.05 0.13 2 6 0.04 -0.01 0.00 -0.04 0.01 -0.08 0.06 0.01 -0.05 3 6 0.06 0.02 0.02 0.00 0.15 -0.06 0.08 -0.07 -0.14 4 6 0.05 0.01 0.04 -0.06 0.15 0.03 0.03 -0.07 0.01 5 6 0.03 0.03 0.00 0.03 0.04 0.07 -0.08 -0.02 0.13 6 6 0.03 0.01 0.01 0.07 -0.09 -0.06 0.08 0.05 -0.15 7 1 -0.06 0.48 -0.10 0.04 -0.28 0.13 -0.11 0.07 0.06 8 1 0.01 0.01 0.05 -0.14 -0.16 0.24 -0.24 0.07 0.47 9 1 0.05 -0.01 -0.03 -0.13 -0.02 -0.16 0.08 0.02 0.02 10 6 -0.10 0.21 -0.11 0.13 -0.01 0.09 -0.09 0.01 0.03 11 6 -0.03 -0.24 -0.01 -0.11 -0.08 -0.06 0.08 0.03 -0.02 12 1 0.04 0.03 -0.03 0.12 0.06 0.14 -0.23 -0.04 0.29 13 1 0.04 0.00 0.00 0.20 -0.14 -0.22 0.21 0.07 -0.48 14 1 -0.21 -0.29 -0.20 -0.34 -0.14 -0.22 0.13 0.04 0.13 15 8 -0.05 -0.04 0.10 -0.01 0.00 -0.03 -0.02 -0.01 0.00 16 8 -0.01 0.01 0.01 0.00 0.00 -0.01 0.00 -0.01 0.00 17 16 0.00 0.01 -0.02 0.00 0.01 0.01 -0.01 0.00 0.01 18 1 0.14 -0.46 0.00 0.06 -0.31 -0.04 0.08 0.15 -0.11 19 1 -0.29 0.14 -0.30 0.36 0.04 0.22 -0.20 0.02 0.09 13 14 15 A A A Frequencies -- 448.2752 489.4007 558.2163 Red. masses -- 2.8239 4.8024 6.7800 Frc consts -- 0.3343 0.6777 1.2448 IR Inten -- 7.6055 0.5121 1.3803 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.01 0.08 -0.17 0.08 -0.11 0.24 0.08 0.12 2 6 0.07 -0.02 -0.14 -0.18 0.06 -0.07 -0.03 0.35 -0.02 3 6 -0.10 -0.03 0.19 -0.15 -0.07 -0.10 -0.16 -0.02 -0.06 4 6 -0.09 -0.02 0.22 0.18 0.02 0.08 -0.15 -0.05 -0.05 5 6 0.02 0.02 -0.06 0.13 0.14 0.06 0.12 -0.33 0.05 6 6 0.00 0.02 -0.02 0.12 0.16 0.08 0.25 0.04 0.13 7 1 -0.07 0.08 0.05 -0.15 -0.41 0.00 -0.14 -0.10 -0.08 8 1 -0.08 0.03 0.12 -0.18 -0.08 -0.14 0.18 -0.17 0.07 9 1 0.30 -0.01 -0.52 -0.11 0.08 0.03 -0.01 0.33 -0.05 10 6 -0.03 -0.03 -0.02 -0.08 -0.20 -0.04 -0.12 -0.08 -0.09 11 6 0.05 0.04 -0.07 0.14 -0.15 0.09 -0.15 0.00 -0.09 12 1 0.16 0.01 -0.39 0.03 0.11 0.03 0.13 -0.31 0.00 13 1 0.11 0.02 -0.24 0.18 0.03 0.17 0.10 0.22 0.05 14 1 0.14 0.05 -0.26 -0.03 -0.20 -0.05 -0.13 0.00 -0.11 15 8 0.04 0.02 -0.04 0.02 0.02 -0.01 0.00 -0.01 0.01 16 8 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 17 16 0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.01 18 1 0.05 -0.02 -0.01 0.28 -0.36 0.13 -0.15 0.01 -0.10 19 1 0.05 -0.09 -0.29 0.11 -0.16 0.07 -0.07 -0.09 -0.12 16 17 18 A A A Frequencies -- 707.5672 712.6975 747.5127 Red. masses -- 1.4231 1.7249 1.1258 Frc consts -- 0.4198 0.5162 0.3706 IR Inten -- 21.3506 0.7183 7.5474 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.04 0.01 0.00 -0.03 -0.01 0.00 0.01 2 6 0.01 0.00 0.02 -0.02 0.00 0.03 -0.01 0.00 0.01 3 6 0.05 -0.01 -0.11 0.07 0.00 -0.13 -0.02 0.01 0.05 4 6 -0.05 -0.01 0.10 -0.07 -0.01 0.16 0.03 0.00 -0.05 5 6 0.01 0.00 -0.03 0.00 -0.01 0.00 0.00 0.01 0.01 6 6 -0.02 0.00 0.02 -0.03 0.00 0.05 0.00 0.00 0.01 7 1 -0.40 0.08 0.52 0.20 -0.09 -0.27 -0.13 0.04 0.18 8 1 -0.02 0.01 0.08 0.10 0.00 -0.21 0.05 -0.01 -0.10 9 1 -0.17 0.00 0.37 -0.04 0.00 0.09 0.05 0.00 -0.10 10 6 -0.03 0.02 0.07 0.01 0.01 -0.02 0.00 0.00 0.01 11 6 0.01 0.01 -0.01 0.02 0.01 -0.05 0.00 -0.04 -0.04 12 1 0.05 -0.01 -0.12 0.23 -0.01 -0.49 0.04 0.01 -0.08 13 1 -0.08 0.01 0.14 0.06 0.01 -0.12 0.05 0.00 -0.09 14 1 0.05 0.02 -0.14 -0.10 -0.02 0.15 -0.28 -0.09 0.62 15 8 0.01 0.00 -0.03 -0.01 -0.01 0.02 0.00 0.01 -0.01 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 18 1 0.02 -0.03 0.01 0.23 0.07 -0.29 0.29 0.19 -0.47 19 1 0.31 -0.08 -0.43 -0.23 0.11 0.45 0.15 -0.05 -0.24 19 20 21 A A A Frequencies -- 813.7911 822.3798 855.4527 Red. masses -- 1.2855 5.2306 2.8849 Frc consts -- 0.5016 2.0842 1.2439 IR Inten -- 51.6957 5.3848 28.6726 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.07 0.29 -0.09 0.12 0.05 -0.01 0.02 2 6 -0.03 0.02 0.06 0.03 0.22 -0.01 0.11 -0.10 0.05 3 6 0.01 0.00 -0.05 -0.11 -0.02 -0.04 -0.01 -0.13 -0.02 4 6 0.03 0.00 -0.05 0.09 0.04 0.07 -0.07 0.11 -0.04 5 6 -0.04 0.01 0.05 -0.09 0.19 -0.07 0.06 0.14 0.04 6 6 -0.04 -0.02 0.03 -0.21 -0.22 -0.12 0.04 0.04 0.02 7 1 -0.15 -0.02 0.17 -0.09 -0.25 -0.12 -0.13 0.14 0.11 8 1 0.30 0.00 -0.53 0.19 0.03 0.31 0.08 0.11 0.05 9 1 0.14 0.01 -0.29 -0.14 0.17 0.01 0.18 -0.08 0.14 10 6 -0.02 0.01 0.01 -0.11 -0.10 -0.07 -0.07 -0.12 -0.01 11 6 0.01 -0.01 0.03 0.14 -0.01 0.06 -0.11 0.09 -0.04 12 1 0.11 0.01 -0.21 0.00 0.21 0.10 0.17 0.16 0.04 13 1 0.21 0.00 -0.47 -0.33 -0.12 0.01 0.12 -0.05 0.04 14 1 0.11 0.01 -0.15 -0.04 -0.06 0.08 -0.56 -0.04 0.05 15 8 0.00 0.01 -0.01 0.00 0.00 0.01 -0.03 0.12 -0.03 16 8 0.01 0.00 0.00 0.00 0.00 0.00 0.07 -0.04 0.02 17 16 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.04 -0.03 18 1 -0.15 -0.08 0.24 0.34 -0.16 -0.01 -0.10 -0.18 0.15 19 1 0.09 -0.01 -0.08 -0.08 -0.06 0.07 -0.50 -0.13 0.03 22 23 24 A A A Frequencies -- 893.3384 897.8424 945.4783 Red. masses -- 4.4578 1.6001 1.5382 Frc consts -- 2.0961 0.7600 0.8101 IR Inten -- 84.3407 16.2888 6.3010 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.07 0.04 0.00 -0.06 0.04 -0.02 0.00 2 6 -0.06 0.09 -0.07 0.04 0.00 -0.07 0.03 -0.04 0.05 3 6 -0.04 0.06 0.05 -0.03 0.00 0.06 -0.02 0.00 -0.01 4 6 0.02 -0.05 0.00 0.04 0.01 -0.08 -0.03 -0.02 0.02 5 6 -0.06 -0.12 0.03 -0.04 0.04 0.11 0.02 0.10 0.03 6 6 -0.04 -0.01 0.00 -0.03 0.00 0.07 0.03 0.02 -0.01 7 1 -0.05 0.10 0.16 0.08 0.04 -0.08 -0.17 -0.38 0.02 8 1 -0.21 -0.10 0.26 -0.16 -0.01 0.32 0.01 0.03 0.11 9 1 -0.25 0.07 0.09 -0.22 0.00 0.42 0.10 -0.04 -0.12 10 6 0.06 0.11 0.02 0.00 -0.03 0.00 -0.06 0.04 -0.06 11 6 0.10 -0.08 0.04 -0.02 -0.01 0.00 -0.05 -0.11 -0.05 12 1 0.03 -0.13 -0.33 0.31 0.04 -0.53 0.08 0.09 -0.02 13 1 -0.08 0.06 -0.08 0.20 -0.03 -0.33 0.02 -0.06 0.18 14 1 0.03 -0.09 0.35 0.10 0.02 -0.02 0.42 0.05 0.18 15 8 -0.10 0.29 -0.03 0.02 -0.05 0.01 -0.01 0.02 0.00 16 8 0.19 -0.09 0.06 -0.04 0.02 -0.01 0.01 -0.01 0.00 17 16 -0.01 -0.09 -0.05 0.00 0.02 0.01 0.00 -0.01 0.00 18 1 -0.14 -0.12 0.31 -0.15 0.07 0.06 -0.46 0.40 -0.05 19 1 -0.05 0.17 0.30 -0.03 -0.06 -0.10 0.23 0.12 0.20 25 26 27 A A A Frequencies -- 955.6366 962.5815 985.6938 Red. masses -- 1.5446 1.5123 1.6817 Frc consts -- 0.8311 0.8256 0.9627 IR Inten -- 3.0118 1.4696 3.7766 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 0.05 -0.02 0.00 0.07 0.06 0.00 -0.12 2 6 -0.03 0.08 -0.07 0.09 -0.04 -0.10 -0.04 0.01 0.07 3 6 0.03 -0.01 -0.01 -0.03 0.01 0.04 0.01 0.00 -0.02 4 6 -0.03 -0.01 0.03 0.00 0.00 0.01 -0.01 0.00 0.02 5 6 0.04 0.08 -0.03 0.03 -0.02 -0.07 0.05 0.01 -0.09 6 6 0.00 -0.02 0.01 -0.03 0.02 0.07 -0.07 0.00 0.14 7 1 0.21 0.45 -0.03 -0.08 -0.31 -0.06 0.01 0.05 0.02 8 1 0.10 -0.15 -0.28 0.18 0.08 -0.28 -0.23 -0.02 0.43 9 1 -0.21 0.06 0.16 -0.23 -0.03 0.55 0.13 0.01 -0.27 10 6 0.06 -0.06 0.07 -0.04 0.04 -0.05 0.01 -0.01 0.01 11 6 -0.02 -0.08 -0.03 0.00 0.01 0.00 -0.01 -0.01 0.00 12 1 -0.04 0.08 0.23 -0.20 -0.02 0.32 -0.18 0.01 0.38 13 1 0.10 -0.11 -0.01 0.15 0.04 -0.34 0.30 -0.01 -0.57 14 1 0.31 0.04 0.12 -0.04 -0.01 0.00 0.06 0.01 -0.02 15 8 -0.01 0.02 0.00 -0.01 0.02 0.00 0.00 0.01 0.00 16 8 0.01 -0.01 0.00 0.01 -0.01 0.00 0.01 0.00 0.00 17 16 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 18 1 -0.26 0.27 -0.07 0.07 -0.01 -0.05 0.01 0.05 -0.07 19 1 -0.34 -0.14 -0.21 0.20 0.10 0.17 -0.04 -0.01 -0.01 28 29 30 A A A Frequencies -- 1040.5411 1058.0272 1106.3713 Red. masses -- 1.3833 1.2668 1.7929 Frc consts -- 0.8824 0.8355 1.2930 IR Inten -- 122.4920 19.8800 4.0106 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.10 0.13 -0.05 2 6 -0.01 0.01 -0.01 -0.01 0.02 -0.01 0.01 0.06 0.00 3 6 0.00 0.00 0.00 -0.01 0.00 0.04 0.02 -0.03 0.01 4 6 -0.02 0.00 0.04 0.00 0.00 -0.01 0.01 0.04 0.01 5 6 0.01 -0.01 -0.02 0.00 0.00 0.00 0.03 -0.06 0.01 6 6 -0.01 0.00 0.01 0.00 0.00 0.00 -0.04 -0.16 -0.02 7 1 -0.07 0.02 0.10 -0.43 0.16 0.56 -0.02 -0.05 -0.01 8 1 -0.01 -0.02 0.00 -0.01 -0.04 -0.02 -0.04 0.34 -0.02 9 1 -0.04 0.01 0.01 -0.03 0.01 0.02 0.49 0.18 0.27 10 6 0.01 0.02 -0.01 0.08 -0.01 -0.09 -0.01 0.01 -0.01 11 6 0.08 0.01 -0.09 -0.02 -0.01 0.03 0.00 -0.02 -0.01 12 1 -0.07 -0.02 0.07 0.01 0.00 0.01 0.53 0.07 0.28 13 1 -0.01 0.02 -0.03 0.00 -0.01 0.00 0.07 -0.29 0.03 14 1 -0.31 -0.08 0.54 0.11 0.02 -0.13 0.05 0.00 0.05 15 8 0.03 -0.05 -0.01 0.02 -0.03 -0.02 0.00 0.00 0.00 16 8 -0.07 0.03 -0.02 -0.04 0.02 -0.01 0.01 0.00 0.00 17 16 0.03 0.02 0.00 0.01 0.00 0.01 0.00 0.00 0.00 18 1 -0.43 -0.20 0.55 0.11 0.06 -0.15 -0.06 0.02 0.02 19 1 -0.06 0.04 0.11 -0.38 0.10 0.47 0.05 0.02 0.02 31 32 33 A A A Frequencies -- 1166.9201 1178.5216 1194.4453 Red. masses -- 1.3701 11.5426 1.0587 Frc consts -- 1.0992 9.4456 0.8900 IR Inten -- 11.9934 266.7690 1.8197 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 2 6 0.01 -0.07 0.01 0.00 -0.04 0.00 0.01 0.01 0.01 3 6 -0.05 0.06 -0.04 0.00 0.04 0.01 -0.03 0.03 -0.01 4 6 0.02 0.08 0.02 0.01 0.02 0.01 -0.01 -0.04 -0.01 5 6 0.01 -0.07 0.00 0.00 -0.01 0.00 0.02 0.00 0.01 6 6 -0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 7 1 0.02 0.05 -0.01 -0.19 0.09 0.24 0.00 0.04 0.01 8 1 0.13 0.53 0.07 0.05 0.21 0.02 0.14 0.63 0.08 9 1 -0.28 -0.13 -0.15 -0.18 -0.07 -0.10 -0.27 -0.05 -0.14 10 6 0.00 -0.05 0.01 0.04 -0.05 -0.06 0.01 0.00 0.00 11 6 0.01 -0.05 0.00 0.01 0.00 -0.04 0.00 0.01 0.00 12 1 0.29 0.02 0.15 0.11 0.02 0.07 -0.24 -0.08 -0.12 13 1 -0.34 0.45 -0.17 -0.13 0.19 -0.07 0.36 -0.48 0.18 14 1 0.18 0.01 0.07 0.03 0.01 0.25 -0.02 -0.01 0.00 15 8 0.00 0.01 0.00 0.11 -0.30 -0.01 0.00 0.00 0.00 16 8 -0.02 0.01 -0.01 0.47 -0.18 0.16 0.00 0.00 0.00 17 16 0.01 -0.01 0.00 -0.29 0.24 -0.07 0.00 0.00 0.00 18 1 -0.04 0.05 -0.01 -0.11 -0.12 0.20 0.03 -0.03 0.01 19 1 -0.16 -0.07 -0.08 -0.18 -0.02 0.14 -0.03 0.00 -0.01 34 35 36 A A A Frequencies -- 1271.4444 1301.9198 1322.5802 Red. masses -- 1.3234 1.1477 1.2029 Frc consts -- 1.2605 1.1461 1.2397 IR Inten -- 1.0049 27.1096 23.0342 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.00 0.01 0.00 0.01 0.01 -0.06 0.01 2 6 0.00 0.03 0.00 0.03 -0.03 0.02 -0.04 0.00 -0.02 3 6 0.06 -0.07 0.04 -0.03 0.04 -0.02 -0.04 -0.03 -0.02 4 6 -0.04 -0.10 -0.03 -0.05 0.03 -0.02 -0.03 -0.06 -0.02 5 6 -0.01 0.03 -0.01 -0.03 -0.02 -0.01 0.02 0.04 0.01 6 6 -0.01 0.03 0.00 0.00 0.04 0.00 0.02 0.02 0.01 7 1 -0.01 -0.08 -0.01 -0.01 -0.09 -0.01 0.12 0.61 -0.01 8 1 -0.03 -0.08 -0.02 -0.02 -0.16 -0.01 0.08 0.23 0.04 9 1 -0.57 -0.11 -0.29 0.12 0.00 0.06 0.21 0.05 0.11 10 6 -0.01 0.03 -0.01 0.00 -0.01 0.01 -0.01 -0.01 -0.01 11 6 -0.01 0.03 0.00 -0.03 0.00 -0.01 -0.02 0.02 0.00 12 1 0.60 0.19 0.30 0.06 0.01 0.03 0.07 0.05 0.04 13 1 0.05 -0.05 0.03 0.13 -0.15 0.06 -0.08 0.14 -0.04 14 1 -0.05 0.01 0.00 0.57 0.16 0.36 0.10 0.04 0.07 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.11 -0.13 0.01 0.33 -0.51 0.10 0.11 -0.16 0.02 19 1 0.10 0.04 0.03 -0.15 -0.04 -0.09 0.52 0.14 0.33 37 38 39 A A A Frequencies -- 1359.6754 1382.1715 1448.0937 Red. masses -- 1.9050 1.9547 6.5206 Frc consts -- 2.0750 2.2001 8.0562 IR Inten -- 7.2001 14.5442 16.7482 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.07 0.01 -0.04 0.14 -0.02 -0.07 0.18 -0.03 2 6 0.10 -0.06 0.05 0.05 0.02 0.03 0.22 -0.06 0.12 3 6 -0.08 0.06 -0.05 0.07 -0.07 0.03 -0.25 0.28 -0.12 4 6 0.04 0.09 0.03 0.04 0.09 0.02 -0.11 -0.35 -0.06 5 6 -0.08 -0.09 -0.04 0.06 0.01 0.03 0.18 0.15 0.09 6 6 -0.04 0.07 -0.02 0.01 -0.14 0.01 0.00 -0.19 0.00 7 1 0.06 0.45 -0.02 -0.01 0.20 -0.02 0.02 0.12 0.02 8 1 -0.08 -0.42 -0.04 -0.09 -0.15 -0.05 -0.15 -0.39 -0.08 9 1 -0.13 -0.09 -0.06 -0.48 -0.10 -0.25 -0.02 -0.05 -0.02 10 6 -0.04 -0.07 -0.01 -0.06 -0.05 -0.03 0.05 -0.01 0.02 11 6 0.06 -0.04 0.02 -0.08 0.02 -0.04 0.05 0.02 0.03 12 1 0.21 0.01 0.11 -0.45 -0.13 -0.22 -0.07 0.02 -0.04 13 1 0.28 -0.36 0.14 -0.14 0.09 -0.07 -0.29 0.25 -0.14 14 1 -0.11 -0.07 -0.09 0.24 0.10 0.15 -0.22 -0.09 -0.10 15 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 18 1 -0.13 0.23 -0.02 0.04 -0.17 0.03 0.06 -0.04 0.00 19 1 0.27 0.03 0.20 0.29 0.03 0.17 -0.22 -0.02 -0.09 40 41 42 A A A Frequencies -- 1572.6703 1651.0550 1658.7773 Red. masses -- 8.3345 9.6258 9.8553 Frc consts -- 12.1451 15.4601 15.9770 IR Inten -- 140.3685 98.5139 18.0576 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.07 0.03 0.10 0.12 0.05 0.20 0.37 0.10 2 6 -0.15 -0.09 -0.07 -0.04 -0.08 -0.02 -0.25 -0.26 -0.13 3 6 0.24 0.39 0.09 -0.37 -0.26 -0.15 -0.06 -0.09 -0.02 4 6 0.31 -0.25 0.13 0.44 -0.10 0.19 -0.21 0.05 -0.09 5 6 -0.17 0.03 -0.08 -0.03 -0.02 -0.01 -0.32 0.13 -0.16 6 6 0.10 -0.04 0.05 -0.05 0.00 -0.02 0.35 -0.24 0.17 7 1 -0.22 0.06 0.05 0.19 -0.07 0.08 0.06 -0.02 0.03 8 1 0.07 0.08 0.03 0.06 -0.09 0.03 0.17 0.10 0.09 9 1 0.22 0.01 0.10 -0.07 -0.08 -0.02 -0.01 -0.18 0.00 10 6 -0.15 -0.25 -0.11 0.25 0.26 0.11 0.08 0.08 0.03 11 6 -0.20 0.14 -0.14 -0.32 0.12 -0.15 0.18 -0.06 0.08 12 1 0.21 0.11 0.09 0.11 0.02 0.05 -0.09 0.16 -0.03 13 1 0.09 -0.02 0.04 0.05 -0.10 0.02 0.19 0.03 0.10 14 1 -0.14 0.10 0.06 0.00 0.18 0.04 0.00 -0.09 -0.03 15 8 -0.04 0.05 0.02 0.01 0.00 -0.01 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 17 16 0.00 -0.03 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 18 1 -0.15 -0.18 0.13 -0.15 -0.14 -0.05 0.10 0.07 0.04 19 1 -0.07 -0.18 0.02 -0.08 0.16 -0.08 0.00 0.05 -0.02 43 44 45 A A A Frequencies -- 1734.2651 2707.7580 2709.9200 Red. masses -- 9.6141 1.0962 1.0939 Frc consts -- 17.0369 4.7355 4.7331 IR Inten -- 48.6940 34.7689 63.6611 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 0.28 0.14 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.33 -0.25 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.10 0.02 0.05 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.10 -0.02 -0.05 0.00 0.00 0.00 0.00 -0.01 0.00 5 6 0.39 -0.07 0.20 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.36 0.14 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 -0.01 0.01 0.59 -0.08 0.49 0.08 -0.01 0.07 8 1 0.09 -0.25 0.04 0.01 0.00 0.01 0.00 0.00 0.00 9 1 0.11 -0.14 0.05 -0.01 0.05 0.00 0.00 0.00 0.00 10 6 -0.01 -0.02 -0.01 -0.05 0.05 -0.05 -0.01 0.01 -0.01 11 6 0.02 -0.01 0.01 0.00 0.01 0.01 -0.03 -0.07 -0.04 12 1 -0.04 -0.18 -0.02 0.00 0.01 0.00 0.01 -0.05 0.01 13 1 0.02 -0.27 0.01 0.00 0.00 0.00 0.01 0.01 0.01 14 1 0.00 -0.02 0.00 0.02 -0.08 0.00 -0.16 0.52 -0.03 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.02 -0.01 -0.01 -0.07 -0.06 -0.07 0.49 0.40 0.53 19 1 0.01 -0.02 0.00 0.03 -0.59 0.14 0.00 -0.09 0.02 46 47 48 A A A Frequencies -- 2743.8972 2746.8365 2756.4947 Red. masses -- 1.0704 1.0698 1.0720 Frc consts -- 4.7482 4.7557 4.7993 IR Inten -- 62.5683 50.1988 71.8210 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.01 -0.01 -0.01 0.00 0.03 -0.01 0.02 2 6 0.00 -0.05 0.00 0.01 -0.05 0.00 0.00 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.01 -0.02 0.00 -0.01 0.02 0.00 0.01 -0.06 0.01 6 6 0.03 0.02 0.01 -0.04 -0.03 -0.02 -0.02 -0.02 -0.01 7 1 -0.04 0.01 -0.03 -0.04 0.01 -0.04 -0.05 0.01 -0.04 8 1 0.32 -0.09 0.16 0.06 -0.02 0.03 -0.40 0.12 -0.20 9 1 -0.12 0.67 -0.06 -0.11 0.62 -0.06 -0.02 0.11 -0.01 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 12 1 -0.08 0.34 -0.04 0.08 -0.35 0.04 -0.17 0.75 -0.08 13 1 -0.35 -0.33 -0.17 0.45 0.43 0.23 0.25 0.23 0.12 14 1 -0.01 0.02 0.00 0.00 0.00 0.00 0.02 -0.10 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.02 0.01 0.02 -0.02 -0.01 -0.02 0.06 0.06 0.07 19 1 0.00 0.01 0.00 0.00 -0.03 0.01 0.01 -0.08 0.02 49 50 51 A A A Frequencies -- 2761.2226 2765.5642 2776.0002 Red. masses -- 1.0566 1.0746 1.0549 Frc consts -- 4.7463 4.8425 4.7895 IR Inten -- 225.1344 209.5196 111.9371 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 -0.05 0.01 -0.03 -0.01 0.00 0.00 2 6 0.00 0.00 0.00 -0.01 0.02 0.00 0.00 0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.01 0.00 0.01 -0.02 0.00 0.00 -0.01 0.00 6 6 -0.01 -0.01 -0.01 -0.02 -0.01 -0.01 -0.01 -0.01 0.00 7 1 0.44 -0.10 0.37 -0.13 0.03 -0.11 -0.10 0.02 -0.09 8 1 0.18 -0.05 0.09 0.65 -0.19 0.33 0.11 -0.03 0.05 9 1 0.01 -0.04 0.00 0.05 -0.30 0.03 0.01 -0.08 0.01 10 6 -0.03 -0.05 -0.01 0.01 0.01 0.00 0.01 0.01 0.00 11 6 0.00 -0.01 0.00 -0.01 0.01 -0.01 0.04 -0.04 0.03 12 1 -0.04 0.19 -0.02 -0.05 0.25 -0.03 -0.04 0.17 -0.02 13 1 0.13 0.13 0.07 0.22 0.21 0.11 0.08 0.08 0.04 14 1 -0.03 0.11 0.00 0.06 -0.23 0.00 -0.19 0.76 -0.01 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.03 -0.03 -0.04 0.09 0.09 0.10 -0.29 -0.28 -0.33 19 1 -0.07 0.69 -0.19 0.02 -0.21 0.06 0.02 -0.17 0.05 ------------------- - 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 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 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 8 and mass 15.99491 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 16 and mass 31.97207 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 897.267082612.314943048.83039 X 0.99981 0.00227 0.01922 Y -0.00237 0.99999 0.00493 Z -0.01921 -0.00498 0.99980 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09653 0.03316 0.02841 Rotational constants (GHZ): 2.01138 0.69086 0.59195 1 imaginary frequencies ignored. Zero-point vibrational energy 346301.0 (Joules/Mol) 82.76792 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 95.12 138.14 155.08 227.85 314.10 (Kelvin) 344.28 419.87 437.40 500.77 603.78 628.12 644.97 704.14 803.15 1018.03 1025.41 1075.50 1170.86 1183.22 1230.80 1285.31 1291.79 1360.33 1374.95 1384.94 1418.19 1497.10 1522.26 1591.82 1678.94 1695.63 1718.54 1829.32 1873.17 1902.90 1956.27 1988.63 2083.48 2262.72 2375.50 2386.61 2495.22 3895.85 3898.97 3947.85 3952.08 3965.98 3972.78 3979.03 3994.04 Zero-point correction= 0.131899 (Hartree/Particle) Thermal correction to Energy= 0.142126 Thermal correction to Enthalpy= 0.143070 Thermal correction to Gibbs Free Energy= 0.095805 Sum of electronic and zero-point Energies= 0.128171 Sum of electronic and thermal Energies= 0.138398 Sum of electronic and thermal Enthalpies= 0.139342 Sum of electronic and thermal Free Energies= 0.092078 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.185 38.223 99.477 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.348 Vibrational 87.408 32.261 27.865 Vibration 1 0.598 1.970 4.266 Vibration 2 0.603 1.952 3.534 Vibration 3 0.606 1.943 3.308 Vibration 4 0.621 1.893 2.569 Vibration 5 0.646 1.813 1.973 Vibration 6 0.657 1.780 1.808 Vibration 7 0.687 1.689 1.463 Vibration 8 0.695 1.666 1.395 Vibration 9 0.726 1.579 1.175 Vibration 10 0.782 1.428 0.893 Vibration 11 0.797 1.391 0.837 Vibration 12 0.807 1.365 0.801 Vibration 13 0.845 1.274 0.685 Vibration 14 0.914 1.122 0.527 Q Log10(Q) Ln(Q) Total Bot 0.856329D-44 -44.067359 -101.468844 Total V=0 0.399832D+17 16.601877 38.227235 Vib (Bot) 0.104530D-57 -57.980760 -133.505633 Vib (Bot) 1 0.312114D+01 0.494314 1.138200 Vib (Bot) 2 0.213906D+01 0.330222 0.760365 Vib (Bot) 3 0.190105D+01 0.278994 0.642407 Vib (Bot) 4 0.127726D+01 0.106278 0.244715 Vib (Bot) 5 0.906714D+00 -0.042530 -0.097928 Vib (Bot) 6 0.819701D+00 -0.086344 -0.198815 Vib (Bot) 7 0.654657D+00 -0.183986 -0.423644 Vib (Bot) 8 0.624138D+00 -0.204719 -0.471383 Vib (Bot) 9 0.530764D+00 -0.275099 -0.633438 Vib (Bot) 10 0.418532D+00 -0.378272 -0.871003 Vib (Bot) 11 0.397062D+00 -0.401141 -0.923662 Vib (Bot) 12 0.383084D+00 -0.416706 -0.959501 Vib (Bot) 13 0.338971D+00 -0.469837 -1.081841 Vib (Bot) 14 0.278910D+00 -0.554535 -1.276865 Vib (V=0) 0.488064D+03 2.688477 6.190446 Vib (V=0) 1 0.366094D+01 0.563593 1.297720 Vib (V=0) 2 0.269672D+01 0.430835 0.992035 Vib (V=0) 3 0.246571D+01 0.391941 0.902478 Vib (V=0) 4 0.187164D+01 0.272222 0.626813 Vib (V=0) 5 0.153544D+01 0.186232 0.428815 Vib (V=0) 6 0.146016D+01 0.164401 0.378547 Vib (V=0) 7 0.132376D+01 0.121808 0.280474 Vib (V=0) 8 0.129972D+01 0.113849 0.262147 Vib (V=0) 9 0.122918D+01 0.089617 0.206351 Vib (V=0) 10 0.115205D+01 0.061471 0.141543 Vib (V=0) 11 0.113848D+01 0.056326 0.129695 Vib (V=0) 12 0.112988D+01 0.053034 0.122115 Vib (V=0) 13 0.110407D+01 0.042997 0.099004 Vib (V=0) 14 0.107253D+01 0.030410 0.070021 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.956944D+06 5.980887 13.771501 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000746 -0.000002916 -0.000000679 2 6 0.000003067 0.000000887 0.000002861 3 6 -0.000009629 -0.000009504 -0.000000265 4 6 -0.000003761 0.000002998 -0.000003178 5 6 0.000001827 0.000000309 0.000001161 6 6 -0.000001389 0.000002013 -0.000000599 7 1 -0.000001402 -0.000000236 0.000003423 8 1 0.000000081 0.000000007 0.000000003 9 1 -0.000000093 -0.000000067 0.000000037 10 6 0.000018515 0.000000803 -0.000014481 11 6 0.000006727 0.000003453 -0.000001139 12 1 0.000000010 0.000000045 -0.000000121 13 1 0.000000050 0.000000005 -0.000000012 14 1 0.000000310 0.000001089 -0.000000859 15 8 -0.000007915 0.000012746 0.000007251 16 8 -0.000000600 -0.000000136 0.000000621 17 16 -0.000001988 -0.000012419 0.000004167 18 1 -0.000000463 -0.000000809 -0.000001069 19 1 -0.000002600 0.000001732 0.000002878 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018515 RMS 0.000004879 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000024620 RMS 0.000005108 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 --- -0.04920 0.00558 0.00717 0.00865 0.01095 Eigenvalues --- 0.01712 0.01973 0.02251 0.02277 0.02339 Eigenvalues --- 0.02621 0.02789 0.03048 0.03308 0.04259 Eigenvalues --- 0.04718 0.06361 0.07158 0.08028 0.08478 Eigenvalues --- 0.10303 0.10760 0.10943 0.11130 0.11242 Eigenvalues --- 0.11381 0.14279 0.14804 0.14990 0.16466 Eigenvalues --- 0.20328 0.24761 0.26095 0.26240 0.26409 Eigenvalues --- 0.26900 0.27405 0.27554 0.27992 0.28044 Eigenvalues --- 0.31121 0.40351 0.41658 0.43522 0.45663 Eigenvalues --- 0.49730 0.64044 0.64520 0.67271 0.71104 Eigenvalues --- 0.96931 Eigenvectors required to have negative eigenvalues: R14 D28 D30 D20 R18 1 0.74601 -0.32284 -0.27505 0.21019 -0.16788 D17 A29 R9 R6 R7 1 0.16630 0.15394 -0.12897 0.11371 -0.11289 Angle between quadratic step and forces= 97.94 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00008989 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55902 0.00000 0.00000 -0.00001 -0.00001 2.55901 R2 2.73632 0.00000 0.00000 0.00001 0.00001 2.73633 R3 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R4 2.75656 0.00000 0.00000 0.00001 0.00001 2.75657 R5 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R6 2.75782 -0.00001 0.00000 0.00002 0.00002 2.75785 R7 2.58995 0.00001 0.00000 -0.00002 -0.00002 2.58993 R8 2.76108 0.00000 0.00000 0.00001 0.00001 2.76110 R9 2.59243 0.00000 0.00000 -0.00003 -0.00003 2.59240 R10 2.55918 0.00000 0.00000 -0.00001 -0.00001 2.55917 R11 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R12 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R13 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R14 3.92573 -0.00002 0.00000 0.00029 0.00029 3.92602 R15 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R16 2.04581 0.00000 0.00000 0.00000 0.00000 2.04580 R17 2.05050 0.00000 0.00000 -0.00001 -0.00001 2.05049 R18 2.74755 0.00001 0.00000 -0.00003 -0.00003 2.74753 R19 2.69829 0.00000 0.00000 -0.00001 -0.00001 2.69828 A1 2.09759 0.00000 0.00000 0.00000 0.00000 2.09759 A2 2.12717 0.00000 0.00000 0.00000 0.00000 2.12717 A3 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 A4 2.12386 0.00000 0.00000 0.00000 0.00000 2.12387 A5 2.11724 0.00000 0.00000 0.00000 0.00000 2.11725 A6 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 A7 2.06225 0.00000 0.00000 0.00000 0.00000 2.06225 A8 2.10299 0.00001 0.00000 0.00000 0.00000 2.10299 A9 2.11015 -0.00001 0.00000 0.00001 0.00001 2.11016 A10 2.05098 0.00000 0.00000 0.00000 0.00000 2.05097 A11 2.12252 -0.00001 0.00000 0.00000 0.00000 2.12252 A12 2.10302 0.00001 0.00000 0.00000 0.00000 2.10303 A13 2.12248 0.00000 0.00000 0.00000 0.00000 2.12249 A14 2.04208 0.00000 0.00000 0.00000 0.00000 2.04207 A15 2.11845 0.00000 0.00000 0.00000 0.00000 2.11846 A16 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A17 2.05331 0.00000 0.00000 0.00000 0.00000 2.05331 A18 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A19 2.16438 0.00000 0.00000 0.00000 0.00000 2.16438 A20 1.67302 -0.00001 0.00000 0.00003 0.00003 1.67305 A21 2.13121 0.00000 0.00000 0.00001 0.00001 2.13122 A22 1.43301 0.00000 0.00000 -0.00012 -0.00012 1.43289 A23 1.97823 0.00000 0.00000 -0.00001 -0.00001 1.97823 A24 1.72891 0.00001 0.00000 0.00011 0.00011 1.72903 A25 2.12636 0.00000 0.00000 0.00002 0.00002 2.12638 A26 2.14662 0.00000 0.00000 0.00003 0.00003 2.14664 A27 1.94796 0.00000 0.00000 0.00001 0.00001 1.94797 A28 2.12826 -0.00002 0.00000 -0.00003 -0.00003 2.12823 A29 2.24692 0.00000 0.00000 0.00005 0.00005 2.24697 D1 -0.02044 0.00000 0.00000 0.00001 0.00001 -0.02043 D2 3.13280 0.00000 0.00000 0.00001 0.00001 3.13280 D3 3.12318 0.00000 0.00000 0.00001 0.00001 3.12319 D4 -0.00677 0.00000 0.00000 0.00000 0.00000 -0.00677 D5 -0.00486 0.00000 0.00000 0.00001 0.00001 -0.00484 D6 3.13758 0.00000 0.00000 0.00001 0.00001 3.13759 D7 3.13479 0.00000 0.00000 0.00002 0.00002 3.13481 D8 -0.00596 0.00000 0.00000 0.00001 0.00001 -0.00595 D9 0.02958 0.00000 0.00000 -0.00005 -0.00005 0.02953 D10 3.03854 0.00000 0.00000 -0.00002 -0.00002 3.03852 D11 -3.12318 0.00000 0.00000 -0.00004 -0.00004 -3.12322 D12 -0.11422 0.00000 0.00000 -0.00001 -0.00001 -0.11423 D13 -0.01412 0.00000 0.00000 0.00005 0.00005 -0.01407 D14 3.00418 0.00000 0.00000 0.00009 0.00009 3.00427 D15 -3.02251 0.00000 0.00000 0.00002 0.00002 -3.02249 D16 -0.00422 0.00000 0.00000 0.00006 0.00006 -0.00415 D17 2.88352 0.00000 0.00000 0.00007 0.00007 2.88359 D18 -1.92637 -0.00001 0.00000 -0.00006 -0.00006 -1.92643 D19 -0.10161 0.00000 0.00000 0.00009 0.00009 -0.10151 D20 -0.39438 0.00000 0.00000 0.00010 0.00010 -0.39428 D21 1.07892 -0.00001 0.00000 -0.00004 -0.00004 1.07889 D22 2.90368 0.00000 0.00000 0.00012 0.00012 2.90380 D23 -0.01002 0.00000 0.00000 -0.00002 -0.00002 -0.01004 D24 -3.13208 0.00000 0.00000 -0.00003 -0.00003 -3.13211 D25 -3.02976 0.00000 0.00000 -0.00006 -0.00006 -3.02983 D26 0.13136 0.00000 0.00000 -0.00007 -0.00007 0.13130 D27 -3.04828 0.00000 0.00000 -0.00002 -0.00002 -3.04830 D28 0.49643 0.00000 0.00000 -0.00021 -0.00021 0.49622 D29 -0.03361 0.00000 0.00000 0.00003 0.00003 -0.03359 D30 -2.77209 0.00000 0.00000 -0.00016 -0.00016 -2.77225 D31 0.02013 0.00000 0.00000 -0.00001 -0.00001 0.02013 D32 -3.12233 0.00000 0.00000 0.00000 0.00000 -3.12234 D33 3.14134 0.00000 0.00000 -0.00001 -0.00001 3.14134 D34 -0.00113 0.00000 0.00000 0.00000 0.00000 -0.00113 D35 -0.98862 0.00000 0.00000 0.00017 0.00017 -0.98845 D36 1.16865 0.00000 0.00000 0.00016 0.00016 1.16881 D37 3.13248 0.00000 0.00000 0.00013 0.00013 3.13261 D38 -1.82027 0.00000 0.00000 -0.00015 -0.00015 -1.82042 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000438 0.001800 YES RMS Displacement 0.000090 0.001200 YES Predicted change in Energy= 1.960760D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3542 -DE/DX = 0.0 ! ! R2 R(1,6) 1.448 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0877 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4587 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0906 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4594 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3705 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4611 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3719 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3543 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0893 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0902 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0839 -DE/DX = 0.0 ! ! R14 R(10,15) 2.0774 -DE/DX = 0.0 ! ! R15 R(10,19) 1.0838 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0826 -DE/DX = 0.0 ! ! R17 R(11,18) 1.0851 -DE/DX = 0.0 ! ! R18 R(15,17) 1.4539 -DE/DX = 0.0 ! ! R19 R(16,17) 1.4279 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.1829 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.8776 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.9394 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6885 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3092 -DE/DX = 0.0 ! ! A6 A(3,2,9) 116.9992 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.1584 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4922 -DE/DX = 0.0 ! ! A9 A(4,3,10) 120.9028 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.5123 -DE/DX = 0.0 ! ! A11 A(3,4,11) 121.6114 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.4943 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6094 -DE/DX = 0.0 ! ! A14 A(4,5,12) 117.0024 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3785 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.8243 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.6461 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.5295 -DE/DX = 0.0 ! ! A19 A(3,10,7) 124.0099 -DE/DX = 0.0 ! ! A20 A(3,10,15) 95.857 -DE/DX = 0.0 ! ! A21 A(3,10,19) 122.1093 -DE/DX = 0.0 ! ! A22 A(7,10,15) 82.1057 -DE/DX = 0.0 ! ! A23 A(7,10,19) 113.3444 -DE/DX = 0.0 ! ! A24 A(15,10,19) 99.0595 -DE/DX = 0.0 ! ! A25 A(4,11,14) 121.8316 -DE/DX = 0.0 ! ! A26 A(4,11,18) 122.992 -DE/DX = 0.0 ! ! A27 A(14,11,18) 111.61 -DE/DX = 0.0 ! ! A28 A(10,15,17) 121.9403 -DE/DX = 0.0 ! ! A29 A(15,17,16) 128.7391 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -1.1712 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.496 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 178.9448 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.388 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.2783 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.77 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.6102 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.3415 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 1.6947 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 174.0955 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -178.945 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -6.5442 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.8091 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 172.1266 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -173.1773 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -0.2416 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 165.2133 -DE/DX = 0.0 ! ! D18 D(2,3,10,15) -110.3727 -DE/DX = 0.0 ! ! D19 D(2,3,10,19) -5.8216 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -22.5962 -DE/DX = 0.0 ! ! D21 D(4,3,10,15) 61.8177 -DE/DX = 0.0 ! ! D22 D(4,3,10,19) 166.3688 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -0.5741 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) -179.455 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) -173.5926 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) 7.5265 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -174.6536 -DE/DX = 0.0 ! ! D28 D(3,4,11,18) 28.4433 -DE/DX = 0.0 ! ! D29 D(5,4,11,14) -1.9259 -DE/DX = 0.0 ! ! D30 D(5,4,11,18) -158.829 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 1.1536 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) -178.8965 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) 179.9857 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) -0.0645 -DE/DX = 0.0 ! ! D35 D(3,10,15,17) -56.644 -DE/DX = 0.0 ! ! D36 D(7,10,15,17) 66.9584 -DE/DX = 0.0 ! ! D37 D(19,10,15,17) 179.4776 -DE/DX = 0.0 ! ! 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FACT: A THEORY WHICH HAS BEEN PROVEN BY ENOUGH MONEY TO PAY FOR THE EXPERIMENTS. -- THE WIZARD OF ID Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 14 11:34:36 2017.