Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 19288. 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 08-Feb-2018 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3 -alt-endo-ts-pm6.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 -0.00901 0.20721 0. C -0.8798 0.30681 -1.05585 C -1.64187 1.55239 -1.30858 C -1.07002 2.79343 -0.72066 C 0.22471 2.62307 -0.01657 C 0.54533 1.40042 0.54653 H -3.38302 2.3981 -2.21718 H 0.36986 -0.75583 0.33369 H -1.15068 -0.5659 -1.65176 C -2.78003 1.5236 -2.01764 C -1.66788 3.99147 -0.78997 H 0.68457 3.53811 0.37433 H 1.31897 1.32256 1.31268 H -1.25587 4.88978 -0.35561 S 1.33439 2.27508 -1.88101 O 2.70897 2.36178 -1.48898 O 0.60167 1.11518 -2.36985 H -2.61787 4.15809 -1.27584 H -3.18757 0.62122 -2.45123 Add virtual bond connecting atoms S15 and C5 Dist= 4.15D+00. Add virtual bond connecting atoms O17 and C2 Dist= 4.04D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3722 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4247 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0873 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4819 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0909 calculate D2E/DX2 analytically ! ! R6 R(2,17) 2.1389 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4876 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.3413 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.4836 calculate D2E/DX2 analytically ! ! R10 R(4,11) 1.3407 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3837 calculate D2E/DX2 analytically ! ! R12 R(5,12) 1.0962 calculate D2E/DX2 analytically ! ! R13 R(5,15) 2.1974 calculate D2E/DX2 analytically ! ! R14 R(6,13) 1.0916 calculate D2E/DX2 analytically ! ! R15 R(7,10) 1.0808 calculate D2E/DX2 analytically ! ! R16 R(10,19) 1.0809 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.0795 calculate D2E/DX2 analytically ! ! R18 R(11,18) 1.08 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.432 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.4564 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.7696 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.4346 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 119.2403 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.2356 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.3193 calculate D2E/DX2 analytically ! ! A6 A(1,2,17) 93.4737 calculate D2E/DX2 analytically ! ! A7 A(3,2,9) 116.8432 calculate D2E/DX2 analytically ! ! A8 A(3,2,17) 86.2009 calculate D2E/DX2 analytically ! ! A9 A(9,2,17) 97.9754 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 115.8579 calculate D2E/DX2 analytically ! ! A11 A(2,3,10) 120.5633 calculate D2E/DX2 analytically ! ! A12 A(4,3,10) 123.576 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 115.2927 calculate D2E/DX2 analytically ! ! A14 A(3,4,11) 123.6168 calculate D2E/DX2 analytically ! ! A15 A(5,4,11) 121.0844 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 119.7876 calculate D2E/DX2 analytically ! ! A17 A(4,5,12) 116.0712 calculate D2E/DX2 analytically ! ! A18 A(4,5,15) 93.2232 calculate D2E/DX2 analytically ! ! A19 A(6,5,12) 119.6877 calculate D2E/DX2 analytically ! ! A20 A(6,5,15) 95.068 calculate D2E/DX2 analytically ! ! A21 A(12,5,15) 102.8801 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 119.5883 calculate D2E/DX2 analytically ! ! A23 A(1,6,13) 119.0298 calculate D2E/DX2 analytically ! ! A24 A(5,6,13) 120.8541 calculate D2E/DX2 analytically ! ! A25 A(3,10,7) 123.6184 calculate D2E/DX2 analytically ! ! A26 A(3,10,19) 123.3606 calculate D2E/DX2 analytically ! ! A27 A(7,10,19) 113.0208 calculate D2E/DX2 analytically ! ! A28 A(4,11,14) 123.5442 calculate D2E/DX2 analytically ! ! A29 A(4,11,18) 123.5997 calculate D2E/DX2 analytically ! ! A30 A(14,11,18) 112.8523 calculate D2E/DX2 analytically ! ! A31 A(5,15,16) 104.0563 calculate D2E/DX2 analytically ! ! A32 A(5,15,17) 99.0236 calculate D2E/DX2 analytically ! ! A33 A(16,15,17) 128.5366 calculate D2E/DX2 analytically ! ! A34 A(2,17,15) 116.312 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -23.368 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 165.8089 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,17) 64.2926 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,3) 165.2462 calculate D2E/DX2 analytically ! ! D5 D(8,1,2,9) -5.5768 calculate D2E/DX2 analytically ! ! D6 D(8,1,2,17) -107.0932 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -1.6966 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,13) -173.4374 calculate D2E/DX2 analytically ! ! D9 D(8,1,6,5) 169.8815 calculate D2E/DX2 analytically ! ! D10 D(8,1,6,13) -1.8593 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) 21.9502 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,10) -157.4605 calculate D2E/DX2 analytically ! ! D13 D(9,2,3,4) -166.8331 calculate D2E/DX2 analytically ! ! D14 D(9,2,3,10) 13.7562 calculate D2E/DX2 analytically ! ! D15 D(17,2,3,4) -69.8117 calculate D2E/DX2 analytically ! ! D16 D(17,2,3,10) 110.7776 calculate D2E/DX2 analytically ! ! D17 D(1,2,17,15) -52.3485 calculate D2E/DX2 analytically ! ! D18 D(3,2,17,15) 68.7576 calculate D2E/DX2 analytically ! ! D19 D(9,2,17,15) -174.6486 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,5) 2.9111 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,11) -176.1997 calculate D2E/DX2 analytically ! ! D22 D(10,3,4,5) -177.698 calculate D2E/DX2 analytically ! ! D23 D(10,3,4,11) 3.1913 calculate D2E/DX2 analytically ! ! D24 D(2,3,10,7) 178.9324 calculate D2E/DX2 analytically ! ! D25 D(2,3,10,19) -1.2334 calculate D2E/DX2 analytically ! ! D26 D(4,3,10,7) -0.4312 calculate D2E/DX2 analytically ! ! D27 D(4,3,10,19) 179.4031 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,6) -26.9437 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,12) 176.7958 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,15) 70.7676 calculate D2E/DX2 analytically ! ! D31 D(11,4,5,6) 152.1916 calculate D2E/DX2 analytically ! ! D32 D(11,4,5,12) -4.0689 calculate D2E/DX2 analytically ! ! D33 D(11,4,5,15) -110.0971 calculate D2E/DX2 analytically ! ! D34 D(3,4,11,14) 179.4605 calculate D2E/DX2 analytically ! ! D35 D(3,4,11,18) 0.2118 calculate D2E/DX2 analytically ! ! D36 D(5,4,11,14) 0.3993 calculate D2E/DX2 analytically ! ! D37 D(5,4,11,18) -178.8494 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,1) 27.2839 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,13) -161.1292 calculate D2E/DX2 analytically ! ! D40 D(12,5,6,1) -177.3144 calculate D2E/DX2 analytically ! ! D41 D(12,5,6,13) -5.7275 calculate D2E/DX2 analytically ! ! D42 D(15,5,6,1) -69.366 calculate D2E/DX2 analytically ! ! D43 D(15,5,6,13) 102.2208 calculate D2E/DX2 analytically ! ! D44 D(4,5,15,16) 167.8988 calculate D2E/DX2 analytically ! ! D45 D(4,5,15,17) -58.4668 calculate D2E/DX2 analytically ! ! D46 D(6,5,15,16) -71.8017 calculate D2E/DX2 analytically ! ! D47 D(6,5,15,17) 61.8327 calculate D2E/DX2 analytically ! ! D48 D(12,5,15,16) 50.2259 calculate D2E/DX2 analytically ! ! D49 D(12,5,15,17) -176.1397 calculate D2E/DX2 analytically ! ! D50 D(5,15,17,2) -5.8474 calculate D2E/DX2 analytically ! ! D51 D(16,15,17,2) 110.3124 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 114 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 -0.009009 0.207207 0.000000 2 6 0 -0.879804 0.306806 -1.055848 3 6 0 -1.641865 1.552386 -1.308581 4 6 0 -1.070019 2.793432 -0.720655 5 6 0 0.224715 2.623071 -0.016569 6 6 0 0.545329 1.400419 0.546526 7 1 0 -3.383020 2.398096 -2.217184 8 1 0 0.369859 -0.755826 0.333693 9 1 0 -1.150678 -0.565901 -1.651757 10 6 0 -2.780030 1.523604 -2.017644 11 6 0 -1.667883 3.991469 -0.789970 12 1 0 0.684571 3.538112 0.374325 13 1 0 1.318968 1.322556 1.312679 14 1 0 -1.255873 4.889784 -0.355607 15 16 0 1.334395 2.275079 -1.881008 16 8 0 2.708974 2.361776 -1.488981 17 8 0 0.601670 1.115182 -2.369845 18 1 0 -2.617874 4.158093 -1.275838 19 1 0 -3.187568 0.621223 -2.451227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372231 0.000000 3 C 2.487591 1.481918 0.000000 4 C 2.886805 2.516316 1.487568 0.000000 5 C 2.427200 2.768600 2.509937 1.483609 0.000000 6 C 1.424688 2.407197 2.871991 2.481045 1.383744 7 H 4.593457 3.462410 2.138318 2.783139 4.231911 8 H 1.087347 2.149807 3.474470 3.972673 3.400102 9 H 2.151605 1.090916 2.201403 3.486915 3.838631 10 C 3.671831 2.452857 1.341275 2.493748 3.773807 11 C 4.206727 3.777367 2.493744 1.340723 2.460201 12 H 3.422879 3.864454 3.491072 2.198207 1.096160 13 H 2.175006 3.387664 3.961106 3.464850 2.157691 14 H 4.858771 4.651393 3.492188 2.135999 2.728567 15 S 3.101454 3.075332 3.115779 2.719617 2.197412 16 O 3.774475 4.158105 4.429160 3.880392 2.899623 17 O 2.610271 2.138884 2.520095 2.886329 2.820236 18 H 4.903411 4.231039 2.782692 2.136910 3.467328 19 H 4.035240 2.715090 2.135861 3.492476 4.645280 6 7 8 9 10 6 C 0.000000 7 H 4.905648 0.000000 8 H 2.173817 5.526147 0.000000 9 H 3.402250 3.753443 2.508010 0.000000 10 C 4.200971 1.080810 4.543830 2.674826 0.000000 11 C 3.660337 2.741801 5.286948 4.666883 2.972274 12 H 2.149133 4.955891 4.305647 4.931133 4.667250 13 H 1.091591 5.977074 2.485738 4.295731 5.285192 14 H 4.029124 3.768121 5.915323 5.608527 4.051739 15 S 2.698254 4.730978 3.875773 3.781443 4.184719 16 O 3.122316 6.135470 4.302678 4.847133 5.577740 17 O 2.930828 4.188905 3.295986 2.532274 3.424434 18 H 4.575110 2.137562 5.971912 4.960857 2.741734 19 H 4.850587 1.802846 4.723064 2.489445 1.080913 11 12 13 14 15 11 C 0.000000 12 H 2.663673 0.000000 13 H 4.523882 2.488304 0.000000 14 H 1.079534 2.474902 4.705114 0.000000 15 S 3.626297 2.665342 3.332743 3.984096 0.000000 16 O 4.722435 2.992304 3.295663 4.836876 1.432016 17 O 3.989975 3.661684 3.757460 4.664251 1.456437 18 H 1.079960 3.743469 5.499038 1.799234 4.419548 19 H 4.053119 5.611189 5.913351 5.132610 4.848560 16 17 18 19 16 O 0.000000 17 O 2.602047 0.000000 18 H 5.625611 4.563072 0.000000 19 H 6.222913 3.822165 3.770350 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 0.048463 -1.681582 1.125842 2 6 0 -0.822332 -1.581983 0.069994 3 6 0 -1.584393 -0.336403 -0.182739 4 6 0 -1.012547 0.904643 0.405187 5 6 0 0.282187 0.734282 1.109273 6 6 0 0.602801 -0.488370 1.672368 7 1 0 -3.325548 0.509307 -1.091342 8 1 0 0.427331 -2.644615 1.459535 9 1 0 -1.093206 -2.454690 -0.525915 10 6 0 -2.722558 -0.365185 -0.891802 11 6 0 -1.610411 2.102680 0.335872 12 1 0 0.742043 1.649323 1.500167 13 1 0 1.376440 -0.566233 2.438521 14 1 0 -1.198401 3.000995 0.770235 15 16 0 1.391867 0.386290 -0.755166 16 8 0 2.766446 0.472987 -0.363139 17 8 0 0.659142 -0.773607 -1.244003 18 1 0 -2.560402 2.269304 -0.149996 19 1 0 -3.130096 -1.267566 -1.325385 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5557840 0.9428458 0.8569231 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.091581891671 -3.177729384713 2.127533091849 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 -1.553982177973 -2.989514566968 0.132269533894 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 -2.994068786503 -0.635709503814 -0.345326620849 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 -1.913436478214 1.709527564589 0.765692505554 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 0.533256199727 1.387591953709 2.096222219553 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 1.139128875669 -0.922885476459 3.160317556350 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 -6.284374906330 0.962450753307 -2.062337454367 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 0.807538669177 -4.997598004959 2.758121474310 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 -2.065859839093 -4.638691796000 -0.993835276228 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 -5.144888930031 -0.690099621453 -1.685261501811 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 -3.043235724065 3.973489381104 0.634706138653 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 1.402258084146 3.116768852185 2.834904826541 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 2.601094712762 -1.070025208693 4.608136902239 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 -2.264649675905 5.671058719437 1.455533250911 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 S15 Shell 15 SPD 6 bf 39 - 47 2.630247501008 0.729982396854 -1.427056881918 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 O16 Shell 16 SP 6 bf 48 - 51 5.227825357494 0.893816007650 -0.686233215222 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 O17 Shell 17 SP 6 bf 52 - 55 1.245597940755 -1.461905288431 -2.350824935540 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 H18 Shell 18 S 6 bf 56 - 56 -4.838458545711 4.288363091508 -0.283451318080 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 -5.915024122853 -2.395352586163 -2.504614627686 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 347.4405731668 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=1902639. 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) = 0.736947468948E-02 A.U. after 21 cycles NFock= 20 Conv=0.65D-08 -V/T= 1.0002 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=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.90D-03 Max=8.48D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.23D-03 Max=1.19D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.03D-04 Max=4.62D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.55D-05 Max=6.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.04D-05 Max=2.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.75D-06 Max=6.99D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.93D-06 Max=1.76D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.16D-07 Max=5.69D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.24D-07 Max=1.15D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=2.72D-08 Max=2.44D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.23D-09 Max=4.32D-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 -- -1.17105 -1.10755 -1.06974 -1.02151 -0.99853 Alpha occ. eigenvalues -- -0.90714 -0.85254 -0.77683 -0.74236 -0.72098 Alpha occ. eigenvalues -- -0.63859 -0.61374 -0.60432 -0.58125 -0.54326 Alpha occ. eigenvalues -- -0.54033 -0.53198 -0.52069 -0.51678 -0.49606 Alpha occ. eigenvalues -- -0.47080 -0.45876 -0.44099 -0.43473 -0.42495 Alpha occ. eigenvalues -- -0.40726 -0.38443 -0.34652 -0.31624 Alpha virt. eigenvalues -- -0.04026 -0.00850 0.01933 0.02498 0.04664 Alpha virt. eigenvalues -- 0.07992 0.10066 0.12893 0.13152 0.14551 Alpha virt. eigenvalues -- 0.15782 0.16762 0.18275 0.19071 0.19953 Alpha virt. eigenvalues -- 0.20472 0.20786 0.20944 0.21267 0.21750 Alpha virt. eigenvalues -- 0.21902 0.22157 0.23102 0.28095 0.28995 Alpha virt. eigenvalues -- 0.29642 0.30034 0.33250 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17105 -1.10755 -1.06974 -1.02151 -0.99853 1 1 C 1S 0.10906 -0.28225 -0.12169 0.34917 0.18280 2 1PX 0.00258 0.03647 0.01558 0.02859 -0.08694 3 1PY 0.05232 -0.09647 -0.03965 0.08050 -0.04092 4 1PZ -0.02107 0.05038 0.00498 0.00723 -0.09603 5 2 C 1S 0.09255 -0.30850 -0.11735 0.10661 0.38251 6 1PX 0.02650 -0.02047 0.01311 0.12859 -0.04189 7 1PY 0.03729 -0.08852 -0.02401 -0.05280 0.01870 8 1PZ 0.02020 -0.05064 -0.03571 0.11277 -0.00063 9 3 C 1S 0.08557 -0.34041 -0.15310 -0.32217 0.30109 10 1PX 0.03845 -0.05557 0.00359 0.12732 -0.07573 11 1PY 0.00464 -0.00536 -0.00776 -0.10232 -0.18013 12 1PZ 0.01697 -0.03696 -0.01963 0.06663 -0.07533 13 4 C 1S 0.11208 -0.33434 -0.16190 -0.30288 -0.31597 14 1PX 0.04067 -0.01897 0.00518 0.14152 -0.07133 15 1PY -0.02951 0.06407 0.01066 -0.07369 -0.17445 16 1PZ 0.00279 -0.00074 -0.01233 0.07702 -0.07674 17 5 C 1S 0.17370 -0.28206 -0.15272 0.13680 -0.34967 18 1PX 0.01419 0.07515 0.01968 0.09102 0.05046 19 1PY -0.05221 0.08335 0.02608 -0.14076 -0.03779 20 1PZ -0.04150 0.01666 -0.01023 0.07916 0.00484 21 6 C 1S 0.14945 -0.27862 -0.14630 0.37830 -0.13010 22 1PX -0.01404 0.07389 0.02730 -0.02799 -0.00757 23 1PY 0.02309 -0.00873 -0.01542 -0.03975 -0.13770 24 1PZ -0.06169 0.08065 0.02717 -0.05237 0.00375 25 7 H 1S 0.00678 -0.05476 -0.03467 -0.15068 0.08978 26 8 H 1S 0.02830 -0.07928 -0.03672 0.13018 0.07234 27 9 H 1S 0.02268 -0.09575 -0.03715 0.02100 0.17375 28 10 C 1S 0.02136 -0.15655 -0.09139 -0.34540 0.30553 29 1PX 0.01709 -0.07807 -0.03496 -0.08846 0.08676 30 1PY 0.00132 -0.00438 -0.00383 -0.03543 -0.05108 31 1PZ 0.00942 -0.04950 -0.02705 -0.06058 0.04545 32 11 C 1S 0.03343 -0.15219 -0.09625 -0.32200 -0.32356 33 1PX 0.01637 -0.03740 -0.01839 -0.01941 -0.08375 34 1PY -0.02237 0.08326 0.04328 0.10604 0.07213 35 1PZ 0.00167 -0.00289 -0.00475 0.01617 -0.03021 36 12 H 1S 0.05762 -0.08030 -0.06096 0.03449 -0.16418 37 13 H 1S 0.04468 -0.07776 -0.04934 0.14474 -0.05542 38 14 H 1S 0.01212 -0.04915 -0.03382 -0.10780 -0.14371 39 15 S 1S 0.61082 0.14490 0.07323 -0.04273 -0.01301 40 1PX 0.10080 0.24830 -0.30490 -0.01119 0.05607 41 1PY -0.17601 0.03618 -0.23697 0.00846 -0.02756 42 1PZ 0.03708 0.00783 -0.17475 0.04511 -0.03950 43 1D 0 -0.04099 -0.01836 -0.00495 0.00828 -0.00899 44 1D+1 0.04254 0.02643 0.00083 -0.00825 0.00876 45 1D-1 0.02774 0.00149 0.03057 -0.00666 -0.00244 46 1D+2 0.03516 0.03818 -0.06084 -0.00379 0.00626 47 1D-2 0.04955 0.00148 0.04219 -0.00584 0.00487 48 16 O 1S 0.42136 0.39053 -0.44498 -0.04379 0.07949 49 1PX -0.24033 -0.14393 0.12416 0.01416 -0.01151 50 1PY -0.04300 -0.00913 -0.02026 0.00120 -0.00776 51 1PZ -0.06335 -0.05304 0.01997 0.01654 -0.01735 52 17 O 1S 0.39734 -0.11063 0.62233 -0.06232 0.04060 53 1PX 0.12805 0.04842 0.09939 -0.01632 -0.01899 54 1PY 0.16959 -0.00993 0.16908 -0.03103 -0.01961 55 1PZ 0.10256 -0.04063 0.05317 0.01657 0.01326 56 18 H 1S 0.00882 -0.05369 -0.03547 -0.14307 -0.09857 57 19 H 1S 0.00610 -0.05163 -0.03082 -0.11827 0.13871 6 7 8 9 10 O O O O O Eigenvalues -- -0.90714 -0.85254 -0.77683 -0.74236 -0.72098 1 1 C 1S -0.28367 0.28933 0.07131 0.18149 0.20006 2 1PX 0.11113 0.15724 0.11520 0.00374 -0.00613 3 1PY 0.10859 0.01871 0.11088 -0.09783 -0.13635 4 1PZ 0.13260 0.16278 0.15381 -0.00523 -0.01530 5 2 C 1S -0.31232 -0.21259 -0.26327 -0.08258 -0.11051 6 1PX -0.10943 0.09171 0.02373 0.09007 0.16810 7 1PY 0.08762 -0.08535 0.19204 -0.07046 -0.12121 8 1PZ -0.10297 0.08034 0.07196 0.13326 0.11700 9 3 C 1S 0.12761 -0.14697 0.23866 -0.09023 -0.18089 10 1PX -0.17019 -0.21533 0.09598 -0.05198 -0.06472 11 1PY 0.01936 0.07307 0.26878 0.10273 0.14861 12 1PZ -0.11056 -0.10496 0.12066 -0.00951 -0.00737 13 4 C 1S -0.14165 -0.13764 0.23289 0.06126 0.18920 14 1PX 0.09244 -0.18096 -0.14400 0.07737 0.15418 15 1PY -0.15828 0.18862 -0.24777 -0.00411 0.01252 16 1PZ 0.01922 -0.04410 -0.12309 -0.01574 0.10163 17 5 C 1S 0.28173 -0.22720 -0.26364 -0.00466 0.14900 18 1PX 0.11193 0.08990 -0.13141 -0.03052 -0.18724 19 1PY -0.10096 -0.08092 -0.14913 0.07689 0.15187 20 1PZ 0.09252 0.09706 -0.07694 -0.17730 -0.07174 21 6 C 1S 0.26897 0.30244 0.09127 -0.16775 -0.17589 22 1PX 0.05207 0.05144 -0.03711 -0.04050 -0.11408 23 1PY 0.19221 -0.21414 -0.20730 -0.10939 -0.05381 24 1PZ 0.01781 0.06699 0.01033 -0.09167 -0.06115 25 7 H 1S 0.14743 0.18507 -0.09041 0.10678 0.18279 26 8 H 1S -0.13632 0.17957 0.02598 0.13283 0.16033 27 9 H 1S -0.13199 -0.09148 -0.23908 -0.06386 -0.05315 28 10 C 1S 0.35742 0.27857 -0.18723 0.12474 0.21222 29 1PX 0.02565 -0.07719 0.11794 -0.08570 -0.17617 30 1PY -0.00499 0.04769 0.11349 0.03936 0.04429 31 1PZ 0.01303 -0.03339 0.09795 -0.04403 -0.09865 32 11 C 1S -0.33879 0.30505 -0.18613 -0.10492 -0.22162 33 1PX -0.02268 -0.07530 -0.02063 0.04563 0.13863 34 1PY 0.02743 0.05037 -0.18093 -0.05656 -0.16029 35 1PZ -0.00616 -0.02665 -0.04737 -0.00804 0.04644 36 12 H 1S 0.12128 -0.09650 -0.24165 -0.00866 0.08054 37 13 H 1S 0.13831 0.19190 0.03874 -0.12834 -0.15271 38 14 H 1S -0.14939 0.14264 -0.19131 -0.07050 -0.14518 39 15 S 1S 0.02716 -0.04450 -0.04776 0.44294 -0.25853 40 1PX -0.03888 0.04274 0.02125 -0.07186 0.01142 41 1PY 0.01221 -0.04879 -0.02635 0.05781 -0.00838 42 1PZ 0.04441 -0.05244 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9 H 1S 0.85170 28 10 C 1S 1.12410 29 1PX 1.03401 30 1PY 1.15085 31 1PZ 1.01996 32 11 C 1S 1.12146 33 1PX 1.11837 34 1PY 1.05889 35 1PZ 1.09287 36 12 H 1S 0.82590 37 13 H 1S 0.84899 38 14 H 1S 0.83873 39 15 S 1S 1.86474 40 1PX 0.78737 41 1PY 0.87277 42 1PZ 0.79675 43 1D 0 0.05650 44 1D+1 0.10176 45 1D-1 0.04290 46 1D+2 0.11171 47 1D-2 0.15545 48 16 O 1S 1.87662 49 1PX 1.44454 50 1PY 1.67840 51 1PZ 1.65045 52 17 O 1S 1.88765 53 1PX 1.57440 54 1PY 1.58427 55 1PZ 1.59803 56 18 H 1S 0.83670 57 19 H 1S 0.84089 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.299308 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.938066 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.990306 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.909740 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.322275 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.021532 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 S 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 O 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 0.840726 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.830319 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.851700 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.328922 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.391582 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.825901 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 S 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 O 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 0.848992 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.838729 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.789952 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.650013 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.644345 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.836702 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 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.840891 Mulliken charges: 1 1 C -0.299308 2 C 0.061934 3 C 0.009694 4 C 0.090260 5 C -0.322275 6 C -0.021532 7 H 0.159274 8 H 0.169681 9 H 0.148300 10 C -0.328922 11 C -0.391582 12 H 0.174099 13 H 0.151008 14 H 0.161271 15 S 1.210048 16 O -0.650013 17 O -0.644345 18 H 0.163298 19 H 0.159109 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.129626 2 C 0.210234 3 C 0.009694 4 C 0.090260 5 C -0.148176 6 C 0.129475 10 C -0.010539 11 C -0.067013 15 S 1.210048 16 O -0.650013 17 O -0.644345 APT charges: 1 1 C -0.299308 2 C 0.061934 3 C 0.009694 4 C 0.090260 5 C -0.322275 6 C -0.021532 7 H 0.159274 8 H 0.169681 9 H 0.148300 10 C -0.328922 11 C -0.391582 12 H 0.174099 13 H 0.151008 14 H 0.161271 15 S 1.210048 16 O -0.650013 17 O -0.644345 18 H 0.163298 19 H 0.159109 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.129626 2 C 0.210234 3 C 0.009694 4 C 0.090260 5 C -0.148176 6 C 0.129475 10 C -0.010539 11 C -0.067013 15 S 1.210048 16 O -0.650013 17 O -0.644345 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.7402 Y= 0.6135 Z= 0.7526 Tot= 2.9072 N-N= 3.474405731668D+02 E-N=-6.231014990269D+02 KE=-3.448506137305D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.171053 -0.939719 2 O -1.107553 -1.048533 3 O -1.069741 -0.894963 4 O -1.021509 -1.023125 5 O -0.998534 -1.004577 6 O -0.907141 -0.910950 7 O -0.852544 -0.860808 8 O -0.776831 -0.777654 9 O -0.742361 -0.656046 10 O -0.720978 -0.695501 11 O -0.638595 -0.629563 12 O -0.613736 -0.580056 13 O -0.604320 -0.613376 14 O -0.581253 -0.489674 15 O -0.543257 -0.477652 16 O -0.540329 -0.402546 17 O -0.531980 -0.513811 18 O -0.520690 -0.420117 19 O -0.516781 -0.526137 20 O -0.496056 -0.481355 21 O -0.470796 -0.396154 22 O -0.458758 -0.448356 23 O -0.440988 -0.420542 24 O -0.434730 -0.350485 25 O -0.424954 -0.325011 26 O -0.407260 -0.373950 27 O -0.384426 -0.357170 28 O -0.346524 -0.299921 29 O -0.316244 -0.324777 30 V -0.040261 -0.291304 31 V -0.008495 -0.188352 32 V 0.019328 -0.172476 33 V 0.024980 -0.262343 34 V 0.046638 -0.177840 35 V 0.079915 -0.228191 36 V 0.100664 -0.054329 37 V 0.128928 -0.219424 38 V 0.131515 -0.222244 39 V 0.145505 -0.241011 40 V 0.157817 -0.187896 41 V 0.167619 -0.212350 42 V 0.182753 -0.237670 43 V 0.190710 -0.222482 44 V 0.199534 -0.187295 45 V 0.204721 -0.237656 46 V 0.207865 -0.240708 47 V 0.209441 -0.230892 48 V 0.212667 -0.225789 49 V 0.217502 -0.234763 50 V 0.219025 -0.245837 51 V 0.221567 -0.244161 52 V 0.231017 -0.248246 53 V 0.280947 -0.073400 54 V 0.289952 -0.126405 55 V 0.296423 -0.101699 56 V 0.300345 -0.109725 57 V 0.332503 -0.043169 Total kinetic energy from orbitals=-3.448506137305D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 94.921 14.758 94.592 26.611 3.077 65.730 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 0.000006308 0.000011805 0.000017637 2 6 -0.001628025 -0.000906103 0.001394620 3 6 -0.000001702 0.000013817 -0.000011259 4 6 -0.000003977 0.000010255 -0.000009826 5 6 -0.007483172 0.002393395 0.012580960 6 6 -0.000031003 -0.000047253 0.000011457 7 1 0.000003935 0.000002432 -0.000004432 8 1 -0.000000489 -0.000008004 -0.000000878 9 1 0.000005812 0.000006819 0.000011380 10 6 0.000002368 -0.000012260 0.000016613 11 6 0.000004930 -0.000003373 0.000002024 12 1 -0.000003410 -0.000012733 -0.000002386 13 1 0.000019170 0.000013105 -0.000005530 14 1 0.000005144 -0.000011543 -0.000001444 15 16 0.007530233 -0.002334766 -0.012566447 16 8 -0.000035112 -0.000005145 -0.000032155 17 8 0.001600419 0.000889467 -0.001395767 18 1 -0.000000975 -0.000008956 -0.000000422 19 1 0.000009545 0.000009040 -0.000004145 ------------------------------------------------------------------- Cartesian Forces: Max 0.012580960 RMS 0.002812265 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013400881 RMS 0.001403161 Search for a saddle point. Step number 1 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.01563 0.00179 0.00497 0.00992 0.01108 Eigenvalues --- 0.01604 0.01632 0.01778 0.01831 0.01935 Eigenvalues --- 0.02091 0.02419 0.02593 0.03070 0.04378 Eigenvalues --- 0.04413 0.04458 0.04960 0.05847 0.06278 Eigenvalues --- 0.07088 0.07559 0.08522 0.08584 0.09826 Eigenvalues --- 0.10387 0.10651 0.10696 0.10805 0.12865 Eigenvalues --- 0.14741 0.15113 0.17064 0.25852 0.26073 Eigenvalues --- 0.26728 0.26839 0.26939 0.27592 0.27931 Eigenvalues --- 0.28049 0.33318 0.34937 0.36387 0.38866 Eigenvalues --- 0.44580 0.50312 0.53473 0.60402 0.75604 Eigenvalues --- 0.76466 Eigenvectors required to have negative eigenvalues: R6 R13 D1 D11 D38 1 0.74953 0.35476 0.17926 -0.17383 -0.16307 D28 D4 D12 D39 D31 1 0.15524 0.14819 -0.14544 -0.13494 0.12522 RFO step: Lambda0=2.672012225D-03 Lambda=-3.66600818D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.692 Iteration 1 RMS(Cart)= 0.03404589 RMS(Int)= 0.00616238 Iteration 2 RMS(Cart)= 0.00629642 RMS(Int)= 0.00031531 Iteration 3 RMS(Cart)= 0.00001797 RMS(Int)= 0.00031481 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00031481 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59314 0.00025 0.00000 0.01887 0.01905 2.61219 R2 2.69227 0.00023 0.00000 -0.01730 -0.01695 2.67532 R3 2.05479 0.00001 0.00000 -0.00182 -0.00182 2.05297 R4 2.80042 0.00014 0.00000 0.00705 0.00706 2.80747 R5 2.06153 -0.00001 0.00000 -0.00029 -0.00029 2.06124 R6 4.04191 0.00342 0.00000 -0.26601 -0.26630 3.77561 R7 2.81110 0.00023 0.00000 0.00041 0.00049 2.81159 R8 2.53464 -0.00002 0.00000 -0.00141 -0.00141 2.53323 R9 2.80361 0.00003 0.00000 -0.00515 -0.00509 2.79853 R10 2.53360 -0.00003 0.00000 0.00020 0.00020 2.53380 R11 2.61490 0.00000 0.00000 0.00833 0.00850 2.62340 R12 2.07144 -0.00001 0.00000 -0.00482 -0.00482 2.06662 R13 4.15251 0.01340 0.00000 0.08797 0.08798 4.24049 R14 2.06281 0.00001 0.00000 0.00044 0.00044 2.06325 R15 2.04243 0.00000 0.00000 0.00043 0.00043 2.04287 R16 2.04263 -0.00001 0.00000 -0.00004 -0.00004 2.04259 R17 2.04002 -0.00001 0.00000 -0.00019 -0.00019 2.03983 R18 2.04083 0.00000 0.00000 -0.00068 -0.00068 2.04015 R19 2.70612 -0.00004 0.00000 -0.00051 -0.00051 2.70561 R20 2.75227 -0.00032 0.00000 0.01871 0.01825 2.77052 A1 2.07292 0.00024 0.00000 -0.00872 -0.00892 2.06400 A2 2.11943 -0.00017 0.00000 -0.00388 -0.00382 2.11561 A3 2.08114 -0.00005 0.00000 0.01080 0.01088 2.09201 A4 2.11596 -0.00039 0.00000 -0.01413 -0.01595 2.10001 A5 2.11742 0.00015 0.00000 0.00028 0.00034 2.11776 A6 1.63142 0.00061 0.00000 0.04847 0.04911 1.68053 A7 2.03930 0.00018 0.00000 0.00531 0.00530 2.04459 A8 1.50449 0.00066 0.00000 0.04687 0.04747 1.55196 A9 1.70999 -0.00096 0.00000 -0.04235 -0.04272 1.66727 A10 2.02210 0.00016 0.00000 -0.00647 -0.00674 2.01536 A11 2.10423 -0.00007 0.00000 0.00115 0.00128 2.10551 A12 2.15681 -0.00008 0.00000 0.00536 0.00549 2.16230 A13 2.01224 0.00008 0.00000 -0.00297 -0.00318 2.00906 A14 2.15752 -0.00004 0.00000 -0.00134 -0.00124 2.15628 A15 2.11332 -0.00004 0.00000 0.00435 0.00445 2.11777 A16 2.09069 -0.00003 0.00000 -0.00244 -0.00298 2.08771 A17 2.02582 0.00005 0.00000 0.00334 0.00349 2.02931 A18 1.62705 -0.00040 0.00000 -0.00883 -0.00856 1.61849 A19 2.08894 0.00008 0.00000 0.00026 0.00057 2.08951 A20 1.65925 -0.00029 0.00000 -0.01228 -0.01211 1.64714 A21 1.79560 0.00043 0.00000 0.01829 0.01791 1.81351 A22 2.08721 -0.00002 0.00000 -0.00017 -0.00035 2.08686 A23 2.07746 -0.00001 0.00000 0.00505 0.00516 2.08263 A24 2.10930 0.00003 0.00000 -0.00515 -0.00507 2.10423 A25 2.15755 0.00000 0.00000 -0.00112 -0.00112 2.15643 A26 2.15305 0.00000 0.00000 0.00083 0.00083 2.15388 A27 1.97259 0.00000 0.00000 0.00029 0.00029 1.97287 A28 2.15625 -0.00001 0.00000 -0.00147 -0.00147 2.15478 A29 2.15722 -0.00001 0.00000 0.00084 0.00084 2.15806 A30 1.96964 0.00001 0.00000 0.00063 0.00063 1.97028 A31 1.81613 0.00076 0.00000 -0.00708 -0.00728 1.80885 A32 1.72829 -0.00205 0.00000 -0.02876 -0.02910 1.69918 A33 2.24339 0.00044 0.00000 -0.00436 -0.00494 2.23845 A34 2.03003 0.00131 0.00000 0.03850 0.03810 2.06813 D1 -0.40785 -0.00010 0.00000 -0.07510 -0.07469 -0.48254 D2 2.89391 0.00031 0.00000 -0.01092 -0.01081 2.88310 D3 1.12212 0.00103 0.00000 0.00853 0.00864 1.13075 D4 2.88409 -0.00029 0.00000 -0.06222 -0.06199 2.82210 D5 -0.09733 0.00011 0.00000 0.00196 0.00189 -0.09544 D6 -1.86913 0.00084 0.00000 0.02141 0.02134 -1.84779 D7 -0.02961 0.00021 0.00000 0.02197 0.02204 -0.00757 D8 -3.02705 0.00014 0.00000 0.02455 0.02445 -3.00260 D9 2.96499 0.00038 0.00000 0.00813 0.00826 2.97325 D10 -0.03245 0.00031 0.00000 0.01071 0.01066 -0.02179 D11 0.38310 0.00009 0.00000 0.08299 0.08262 0.46572 D12 -2.74820 0.00023 0.00000 0.07889 0.07861 -2.66959 D13 -2.91179 -0.00029 0.00000 0.02122 0.02101 -2.89077 D14 0.24009 -0.00016 0.00000 0.01711 0.01701 0.25710 D15 -1.21844 -0.00104 0.00000 -0.00276 -0.00276 -1.22121 D16 1.93343 -0.00090 0.00000 -0.00687 -0.00677 1.92666 D17 -0.91365 0.00019 0.00000 0.01131 0.01037 -0.90329 D18 1.20005 -0.00021 0.00000 -0.00339 -0.00209 1.19796 D19 -3.04819 0.00006 0.00000 0.00792 0.00800 -3.04019 D20 0.05081 -0.00022 0.00000 -0.03817 -0.03823 0.01257 D21 -3.07526 -0.00015 0.00000 -0.04105 -0.04097 -3.11624 D22 -3.10141 -0.00036 0.00000 -0.03395 -0.03411 -3.13553 D23 0.05570 -0.00029 0.00000 -0.03684 -0.03685 0.01885 D24 3.12296 -0.00007 0.00000 -0.00063 -0.00067 3.12229 D25 -0.02153 -0.00008 0.00000 0.00294 0.00290 -0.01863 D26 -0.00753 0.00008 0.00000 -0.00499 -0.00495 -0.01248 D27 3.13117 0.00006 0.00000 -0.00143 -0.00138 3.12979 D28 -0.47026 0.00023 0.00000 -0.01184 -0.01179 -0.48205 D29 3.08567 -0.00006 0.00000 -0.01488 -0.01471 3.07096 D30 1.23513 -0.00034 0.00000 -0.03159 -0.03116 1.20396 D31 2.65624 0.00016 0.00000 -0.00909 -0.00917 2.64707 D32 -0.07102 -0.00013 0.00000 -0.01212 -0.01209 -0.08311 D33 -1.92156 -0.00041 0.00000 -0.02883 -0.02855 -1.95010 D34 3.13218 -0.00003 0.00000 -0.00180 -0.00188 3.13030 D35 0.00370 -0.00003 0.00000 -0.00151 -0.00159 0.00211 D36 0.00697 0.00004 0.00000 -0.00478 -0.00471 0.00226 D37 -3.12151 0.00004 0.00000 -0.00450 -0.00442 -3.12593 D38 0.47619 -0.00024 0.00000 0.02313 0.02308 0.49928 D39 -2.81224 -0.00017 0.00000 0.02137 0.02152 -2.79072 D40 -3.09472 0.00005 0.00000 0.02697 0.02676 -3.06796 D41 -0.09996 0.00012 0.00000 0.02521 0.02519 -0.07478 D42 -1.21067 0.00040 0.00000 0.04099 0.04051 -1.17016 D43 1.78409 0.00047 0.00000 0.03922 0.03894 1.82303 D44 2.93039 0.00010 0.00000 0.02187 0.02183 2.95221 D45 -1.02044 -0.00008 0.00000 -0.00059 -0.00050 -1.02094 D46 -1.25318 -0.00002 0.00000 0.01677 0.01644 -1.23674 D47 1.07918 -0.00019 0.00000 -0.00569 -0.00589 1.07329 D48 0.87661 0.00008 0.00000 0.01758 0.01742 0.89403 D49 -3.07422 -0.00010 0.00000 -0.00488 -0.00490 -3.07912 D50 -0.10206 0.00021 0.00000 -0.00561 -0.00569 -0.10775 D51 1.92531 -0.00045 0.00000 -0.04575 -0.04576 1.87955 Item Value Threshold Converged? Maximum Force 0.013401 0.000450 NO RMS Force 0.001403 0.000300 NO Maximum Displacement 0.151681 0.001800 NO RMS Displacement 0.037374 0.001200 NO Predicted change in Energy=-4.703816D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000106 0.222935 -0.001690 2 6 0 -0.826811 0.334677 -1.103894 3 6 0 -1.630265 1.566008 -1.317076 4 6 0 -1.070702 2.807064 -0.716825 5 6 0 0.217575 2.636175 -0.006717 6 6 0 0.530310 1.408670 0.561299 7 1 0 -3.410772 2.382959 -2.171492 8 1 0 0.361231 -0.744584 0.335316 9 1 0 -1.070412 -0.531496 -1.720472 10 6 0 -2.780971 1.520586 -2.003241 11 6 0 -1.675646 4.001659 -0.786218 12 1 0 0.680273 3.547387 0.382616 13 1 0 1.285704 1.336498 1.346316 14 1 0 -1.273353 4.899214 -0.341547 15 16 0 1.336275 2.234044 -1.909928 16 8 0 2.710365 2.283522 -1.510765 17 8 0 0.558079 1.069284 -2.342563 18 1 0 -2.620845 4.165660 -1.281440 19 1 0 -3.175069 0.616309 -2.445170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382310 0.000000 3 C 2.488273 1.485651 0.000000 4 C 2.887094 2.514359 1.487828 0.000000 5 C 2.423043 2.755255 2.505356 1.480916 0.000000 6 C 1.415721 2.401689 2.867251 2.480392 1.388241 7 H 4.583272 3.465845 2.137205 2.787804 4.232644 8 H 1.086384 2.155823 3.469191 3.971352 3.401052 9 H 2.160771 1.090763 2.208095 3.486157 3.824918 10 C 3.663784 2.456409 1.340526 2.496981 3.771197 11 C 4.207335 3.777326 2.493244 1.340832 2.460986 12 H 3.415053 3.847404 3.486173 2.196078 1.093607 13 H 2.170357 3.386723 3.955907 3.460023 2.158879 14 H 4.858419 4.649254 3.491318 2.135179 2.730627 15 S 3.077636 2.989352 3.098081 2.746886 2.243972 16 O 3.724241 4.058959 4.403794 3.898833 2.932665 17 O 2.550993 1.997966 2.467226 2.883719 2.833243 18 H 4.904193 4.233971 2.782213 2.137175 3.467113 19 H 4.025634 2.718944 2.135637 3.494989 4.640684 6 7 8 9 10 6 C 0.000000 7 H 4.893824 0.000000 8 H 2.171673 5.503964 0.000000 9 H 3.396032 3.764937 2.514213 0.000000 10 C 4.189746 1.081040 4.524740 2.686449 0.000000 11 C 3.661370 2.747697 5.285218 4.667829 2.976342 12 H 2.151401 4.961452 4.304073 4.911737 4.666953 13 H 1.091824 5.960448 2.491521 4.294865 5.271742 14 H 4.031405 3.774757 5.914597 5.606712 4.055769 15 S 2.727231 4.756580 3.855394 3.671001 4.179646 16 O 3.132324 6.157497 4.253924 4.718323 5.565911 17 O 2.923760 4.184111 3.240355 2.366743 3.386453 18 H 4.574544 2.143409 5.968013 4.965870 2.746463 19 H 4.836996 1.803194 4.699845 2.504442 1.080893 11 12 13 14 15 11 C 0.000000 12 H 2.668874 0.000000 13 H 4.518891 2.486623 0.000000 14 H 1.079433 2.483647 4.700064 0.000000 15 S 3.668631 2.722309 3.378057 4.046369 0.000000 16 O 4.765926 3.050167 3.330078 4.907028 1.431748 17 O 4.001320 3.685449 3.769439 4.693247 1.466094 18 H 1.079603 3.748162 5.492757 1.799231 4.448026 19 H 4.057214 5.608142 5.898520 5.136635 4.822425 16 17 18 19 16 O 0.000000 17 O 2.607412 0.000000 18 H 5.658342 4.562794 0.000000 19 H 6.187976 3.761929 3.776152 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 0.110866 -1.586047 1.220106 2 6 0 -0.712105 -1.566205 0.109653 3 6 0 -1.558485 -0.378992 -0.175525 4 6 0 -1.048478 0.913238 0.357081 5 6 0 0.240479 0.829550 1.081441 6 6 0 0.594006 -0.352158 1.718464 7 1 0 -3.361934 0.323208 -1.082239 8 1 0 0.505003 -2.519402 1.612196 9 1 0 -0.919922 -2.473679 -0.458737 10 6 0 -2.702239 -0.504748 -0.863291 11 6 0 -1.696089 2.079085 0.218413 12 1 0 0.667093 1.777385 1.421423 13 1 0 1.346357 -0.352770 2.509696 14 1 0 -1.329705 3.014148 0.614134 15 16 0 1.385567 0.363640 -0.791287 16 8 0 2.754289 0.485699 -0.389289 17 8 0 0.653196 -0.851182 -1.161787 18 1 0 -2.643365 2.180454 -0.289461 19 1 0 -3.060208 -1.446064 -1.255862 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5586135 0.9443110 0.8623133 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 347.9234902133 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: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-alt-endo-ts-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999403 0.031384 0.001120 -0.014374 Ang= 3.96 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.680891813045E-02 A.U. after 16 cycles NFock= 15 Conv=0.53D-08 -V/T= 1.0002 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 0.001617018 0.000469954 0.002083763 2 6 -0.000011348 0.000355642 -0.002071281 3 6 -0.000900568 0.000382793 -0.000011253 4 6 0.000142259 -0.000012309 -0.000108808 5 6 -0.003159907 0.001837941 0.004529934 6 6 0.000119543 -0.001762902 -0.000308925 7 1 0.000012296 0.000006919 -0.000016997 8 1 -0.000125103 0.000048413 0.000138836 9 1 -0.000526534 -0.000448428 0.000246159 10 6 -0.000007127 0.000006524 0.000211261 11 6 0.000007052 0.000005469 -0.000135662 12 1 0.000095334 0.000003463 -0.000106592 13 1 -0.000112107 -0.000014785 0.000054982 14 1 -0.000003870 -0.000021496 0.000004779 15 16 0.003718591 0.000666201 -0.003580072 16 8 -0.000005351 0.000078703 0.000036091 17 8 -0.000874013 -0.001606720 -0.000982988 18 1 0.000018818 -0.000000655 -0.000001930 19 1 -0.000004983 0.000005274 0.000018702 ------------------------------------------------------------------- Cartesian Forces: Max 0.004529934 RMS 0.001197736 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004570307 RMS 0.000585310 Search for a saddle point. Step number 2 out of a maximum of 114 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 --- -0.02025 0.00194 0.00497 0.00996 0.01132 Eigenvalues --- 0.01615 0.01624 0.01780 0.01862 0.01936 Eigenvalues --- 0.02122 0.02420 0.02589 0.03105 0.04383 Eigenvalues --- 0.04420 0.04457 0.04973 0.05842 0.06274 Eigenvalues --- 0.07137 0.07545 0.08522 0.08584 0.09817 Eigenvalues --- 0.10381 0.10650 0.10695 0.10805 0.12845 Eigenvalues --- 0.14737 0.15104 0.17063 0.25851 0.26072 Eigenvalues --- 0.26727 0.26839 0.26938 0.27590 0.27931 Eigenvalues --- 0.28049 0.33302 0.34907 0.36329 0.38855 Eigenvalues --- 0.44575 0.50311 0.53457 0.60331 0.75604 Eigenvalues --- 0.76465 Eigenvectors required to have negative eigenvalues: R6 R13 D1 D11 D4 1 0.75896 0.34125 0.17870 -0.17729 0.15438 D38 D12 D28 D39 D31 1 -0.15279 -0.15027 0.14114 -0.13172 0.11284 RFO step: Lambda0=9.089592494D-05 Lambda=-6.65124108D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03358165 RMS(Int)= 0.00041095 Iteration 2 RMS(Cart)= 0.00071626 RMS(Int)= 0.00012960 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00012960 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61219 0.00214 0.00000 0.01035 0.01043 2.62261 R2 2.67532 -0.00091 0.00000 -0.00709 -0.00689 2.66843 R3 2.05297 -0.00004 0.00000 -0.00138 -0.00138 2.05159 R4 2.80747 0.00072 0.00000 0.00439 0.00436 2.81184 R5 2.06124 0.00033 0.00000 0.00099 0.00099 2.06223 R6 3.77561 0.00069 0.00000 -0.09239 -0.09245 3.68316 R7 2.81159 0.00019 0.00000 -0.00001 -0.00008 2.81151 R8 2.53323 -0.00011 0.00000 -0.00088 -0.00088 2.53235 R9 2.79853 0.00020 0.00000 -0.00468 -0.00471 2.79381 R10 2.53380 -0.00002 0.00000 0.00091 0.00091 2.53471 R11 2.62340 0.00107 0.00000 0.00084 0.00095 2.62435 R12 2.06662 0.00001 0.00000 -0.00339 -0.00339 2.06323 R13 4.24049 0.00457 0.00000 0.08645 0.08643 4.32692 R14 2.06325 -0.00004 0.00000 0.00026 0.00026 2.06351 R15 2.04287 0.00000 0.00000 0.00028 0.00028 2.04315 R16 2.04259 -0.00001 0.00000 -0.00009 -0.00009 2.04251 R17 2.03983 -0.00002 0.00000 -0.00018 -0.00018 2.03965 R18 2.04015 -0.00002 0.00000 -0.00042 -0.00042 2.03973 R19 2.70561 0.00001 0.00000 -0.00268 -0.00268 2.70293 R20 2.77052 0.00196 0.00000 0.00937 0.00925 2.77976 A1 2.06400 0.00002 0.00000 -0.00340 -0.00339 2.06062 A2 2.11561 0.00002 0.00000 -0.00123 -0.00124 2.11437 A3 2.09201 -0.00001 0.00000 0.00494 0.00495 2.09696 A4 2.10001 -0.00035 0.00000 -0.00979 -0.01049 2.08951 A5 2.11776 0.00009 0.00000 -0.00141 -0.00160 2.11616 A6 1.68053 0.00025 0.00000 0.01687 0.01704 1.69758 A7 2.04459 0.00016 0.00000 0.00164 0.00140 2.04600 A8 1.55196 0.00048 0.00000 0.02988 0.03006 1.58202 A9 1.66727 -0.00022 0.00000 -0.00286 -0.00296 1.66431 A10 2.01536 -0.00008 0.00000 -0.00234 -0.00273 2.01263 A11 2.10551 0.00010 0.00000 -0.00042 -0.00023 2.10528 A12 2.16230 -0.00003 0.00000 0.00273 0.00291 2.16521 A13 2.00906 0.00025 0.00000 0.00164 0.00124 2.01030 A14 2.15628 -0.00019 0.00000 -0.00268 -0.00249 2.15379 A15 2.11777 -0.00006 0.00000 0.00110 0.00129 2.11907 A16 2.08771 0.00002 0.00000 0.00769 0.00713 2.09484 A17 2.02931 0.00002 0.00000 0.00364 0.00356 2.03287 A18 1.61849 -0.00005 0.00000 -0.02047 -0.02037 1.59812 A19 2.08951 0.00003 0.00000 0.00312 0.00303 2.09254 A20 1.64714 -0.00012 0.00000 -0.01763 -0.01745 1.62968 A21 1.81351 0.00002 0.00000 0.00350 0.00343 1.81694 A22 2.08686 0.00014 0.00000 0.00295 0.00298 2.08984 A23 2.08263 -0.00011 0.00000 0.00084 0.00081 2.08344 A24 2.10423 -0.00001 0.00000 -0.00253 -0.00257 2.10166 A25 2.15643 0.00000 0.00000 -0.00051 -0.00051 2.15592 A26 2.15388 0.00000 0.00000 0.00055 0.00055 2.15443 A27 1.97287 0.00000 0.00000 -0.00005 -0.00005 1.97282 A28 2.15478 -0.00001 0.00000 -0.00085 -0.00085 2.15393 A29 2.15806 0.00001 0.00000 0.00054 0.00054 2.15860 A30 1.97028 0.00001 0.00000 0.00031 0.00031 1.97059 A31 1.80885 0.00019 0.00000 -0.00538 -0.00534 1.80350 A32 1.69918 -0.00074 0.00000 -0.01279 -0.01292 1.68626 A33 2.23845 0.00027 0.00000 0.00408 0.00400 2.24245 A34 2.06813 0.00014 0.00000 0.01187 0.01174 2.07987 D1 -0.48254 -0.00012 0.00000 -0.02881 -0.02867 -0.51121 D2 2.88310 0.00045 0.00000 0.02174 0.02173 2.90483 D3 1.13075 0.00054 0.00000 0.01467 0.01473 1.14548 D4 2.82210 -0.00034 0.00000 -0.03146 -0.03136 2.79074 D5 -0.09544 0.00024 0.00000 0.01909 0.01905 -0.07640 D6 -1.84779 0.00032 0.00000 0.01203 0.01204 -1.83575 D7 -0.00757 0.00016 0.00000 0.01128 0.01131 0.00374 D8 -3.00260 -0.00003 0.00000 0.00183 0.00178 -3.00082 D9 2.97325 0.00037 0.00000 0.01331 0.01338 2.98663 D10 -0.02179 0.00018 0.00000 0.00386 0.00385 -0.01793 D11 0.46572 0.00016 0.00000 0.05692 0.05679 0.52251 D12 -2.66959 0.00024 0.00000 0.06297 0.06286 -2.60673 D13 -2.89077 -0.00040 0.00000 0.00813 0.00808 -2.88270 D14 0.25710 -0.00031 0.00000 0.01418 0.01415 0.27125 D15 -1.22121 -0.00039 0.00000 0.02031 0.02033 -1.20088 D16 1.92666 -0.00031 0.00000 0.02636 0.02640 1.95306 D17 -0.90329 0.00012 0.00000 0.00387 0.00376 -0.89953 D18 1.19796 -0.00017 0.00000 -0.00178 -0.00166 1.19630 D19 -3.04019 0.00003 0.00000 0.00275 0.00278 -3.03741 D20 0.01257 -0.00029 0.00000 -0.06391 -0.06391 -0.05134 D21 -3.11624 -0.00018 0.00000 -0.06875 -0.06872 3.09823 D22 -3.13553 -0.00038 0.00000 -0.07019 -0.07023 3.07742 D23 0.01885 -0.00027 0.00000 -0.07503 -0.07504 -0.05619 D24 3.12229 -0.00003 0.00000 -0.00697 -0.00700 3.11529 D25 -0.01863 -0.00003 0.00000 -0.00465 -0.00467 -0.02331 D26 -0.01248 0.00006 0.00000 -0.00037 -0.00035 -0.01283 D27 3.12979 0.00006 0.00000 0.00195 0.00197 3.13176 D28 -0.48205 0.00020 0.00000 0.04766 0.04772 -0.43433 D29 3.07096 0.00002 0.00000 0.01016 0.01017 3.08112 D30 1.20396 0.00003 0.00000 0.01633 0.01640 1.22036 D31 2.64707 0.00009 0.00000 0.05235 0.05239 2.69946 D32 -0.08311 -0.00008 0.00000 0.01485 0.01484 -0.06827 D33 -1.95010 -0.00008 0.00000 0.02102 0.02107 -1.92904 D34 3.13030 -0.00007 0.00000 -0.00150 -0.00152 3.12878 D35 0.00211 -0.00007 0.00000 -0.00188 -0.00190 0.00021 D36 0.00226 0.00005 0.00000 -0.00663 -0.00661 -0.00435 D37 -3.12593 0.00005 0.00000 -0.00701 -0.00699 -3.13292 D38 0.49928 -0.00017 0.00000 -0.01946 -0.01955 0.47973 D39 -2.79072 0.00002 0.00000 -0.00959 -0.00963 -2.80035 D40 -3.06796 0.00001 0.00000 0.01950 0.01945 -3.04851 D41 -0.07478 0.00020 0.00000 0.02937 0.02938 -0.04540 D42 -1.17016 -0.00004 0.00000 0.01342 0.01336 -1.15680 D43 1.82303 0.00015 0.00000 0.02329 0.02328 1.84631 D44 2.95221 -0.00001 0.00000 0.00145 0.00138 2.95360 D45 -1.02094 0.00003 0.00000 -0.00189 -0.00190 -1.02284 D46 -1.23674 -0.00001 0.00000 0.00507 0.00507 -1.23167 D47 1.07329 0.00003 0.00000 0.00173 0.00179 1.07508 D48 0.89403 -0.00001 0.00000 0.00324 0.00321 0.89724 D49 -3.07912 0.00003 0.00000 -0.00010 -0.00007 -3.07919 D50 -0.10775 0.00009 0.00000 -0.00472 -0.00468 -0.11243 D51 1.87955 -0.00020 0.00000 -0.02182 -0.02188 1.85767 Item Value Threshold Converged? Maximum Force 0.004570 0.000450 NO RMS Force 0.000585 0.000300 NO Maximum Displacement 0.138414 0.001800 NO RMS Displacement 0.033596 0.001200 NO Predicted change in Energy=-3.052453D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.010858 0.222171 -0.020175 2 6 0 -0.797744 0.348579 -1.141000 3 6 0 -1.628919 1.570132 -1.317004 4 6 0 -1.069943 2.811760 -0.717498 5 6 0 0.196900 2.637018 0.024328 6 6 0 0.518212 1.400749 0.569312 7 1 0 -3.452651 2.363110 -2.098246 8 1 0 0.369190 -0.749000 0.307040 9 1 0 -1.038527 -0.513396 -1.765444 10 6 0 -2.800920 1.510934 -1.964054 11 6 0 -1.659549 4.012068 -0.821150 12 1 0 0.656397 3.543556 0.423218 13 1 0 1.260003 1.324152 1.366974 14 1 0 -1.260085 4.910830 -0.376602 15 16 0 1.348735 2.233717 -1.913039 16 8 0 2.716909 2.274875 -1.498018 17 8 0 0.556893 1.070624 -2.341993 18 1 0 -2.587372 4.179803 -1.346574 19 1 0 -3.193530 0.604889 -2.403568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387828 0.000000 3 C 2.487496 1.487959 0.000000 4 C 2.891428 2.514102 1.487784 0.000000 5 C 2.422412 2.753954 2.504204 1.478422 0.000000 6 C 1.412073 2.400827 2.863049 2.483760 1.388744 7 H 4.571422 3.467447 2.136621 2.790170 4.230788 8 H 1.085654 2.159453 3.465304 3.974895 3.402166 9 H 2.165233 1.091287 2.211504 3.486523 3.828143 10 C 3.653173 2.457886 1.340061 2.498466 3.769437 11 C 4.218429 3.777058 2.491960 1.341313 2.460081 12 H 3.412465 3.843070 3.485032 2.194768 1.091816 13 H 2.167697 3.387625 3.950964 3.462173 2.157893 14 H 4.870920 4.648892 3.490080 2.135055 2.730159 15 S 3.069066 2.959250 3.108381 2.759249 2.289709 16 O 3.704095 4.023787 4.406320 3.903550 2.966333 17 O 2.531573 1.949044 2.465337 2.883944 2.860535 18 H 4.916603 4.233593 2.780268 2.137726 3.465794 19 H 4.011874 2.720213 2.135490 3.496102 4.638884 6 7 8 9 10 6 C 0.000000 7 H 4.879524 0.000000 8 H 2.170810 5.484259 0.000000 9 H 3.396833 3.770019 2.516420 0.000000 10 C 4.176927 1.081187 4.507191 2.691355 0.000000 11 C 3.673556 2.750500 5.296826 4.664460 2.977353 12 H 2.152222 4.963417 4.303722 4.911403 4.667297 13 H 1.091964 5.941068 2.492984 4.297891 5.255638 14 H 4.046945 3.776543 5.929214 5.603588 4.056287 15 S 2.746938 4.806699 3.845109 3.642450 4.212441 16 O 3.142009 6.199317 4.232474 4.685006 5.589923 17 O 2.930217 4.219760 3.219261 2.320968 3.407583 18 H 4.586765 2.148044 5.980702 4.959888 2.747680 19 H 4.821663 1.803249 4.676899 2.510339 1.080848 11 12 13 14 15 11 C 0.000000 12 H 2.670499 0.000000 13 H 4.531729 2.486115 0.000000 14 H 1.079336 2.486374 4.717537 0.000000 15 S 3.661220 2.766425 3.404947 4.041474 0.000000 16 O 4.757035 3.089726 3.351810 4.901256 1.430327 17 O 3.984680 3.711022 3.783527 4.680956 1.470987 18 H 1.079379 3.749535 5.506394 1.799148 4.427309 19 H 4.057833 5.607889 5.879479 5.136917 4.850348 16 17 18 19 16 O 0.000000 17 O 2.613080 0.000000 18 H 5.638003 4.532577 0.000000 19 H 6.208233 3.779731 3.776860 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 0.123031 -1.585192 1.204962 2 6 0 -0.681077 -1.555819 0.074204 3 6 0 -1.558684 -0.380684 -0.176570 4 6 0 -1.054198 0.914705 0.353490 5 6 0 0.212687 0.833745 1.111236 6 6 0 0.578518 -0.355343 1.728365 7 1 0 -3.406237 0.292408 -1.012420 8 1 0 0.517045 -2.520842 1.589615 9 1 0 -0.882508 -2.461160 -0.500853 10 6 0 -2.722264 -0.523849 -0.825683 11 6 0 -1.690161 2.082484 0.177522 12 1 0 0.632663 1.779367 1.459774 13 1 0 1.316444 -0.356247 2.533257 14 1 0 -1.330220 3.020561 0.571754 15 16 0 1.394888 0.366463 -0.793183 16 8 0 2.757029 0.486186 -0.373571 17 8 0 0.653263 -0.850136 -1.158808 18 1 0 -2.619734 2.182462 -0.361883 19 1 0 -3.075107 -1.468629 -1.214431 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5601299 0.9426410 0.8597659 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 347.8436853849 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: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-alt-endo-ts-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000617 0.001149 -0.001407 Ang= 0.22 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.645947049441E-02 A.U. after 15 cycles NFock= 14 Conv=0.92D-08 -V/T= 1.0002 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 0.000580973 0.000088877 0.000762266 2 6 0.000349997 0.000254231 -0.000974884 3 6 -0.000315575 0.000104788 -0.000238793 4 6 -0.000067022 0.000154143 0.000088840 5 6 -0.000332575 0.000268923 0.000342375 6 6 -0.000023184 -0.000523172 0.000074678 7 1 0.000017558 -0.000004621 0.000004912 8 1 -0.000037197 0.000030782 0.000041874 9 1 -0.000228738 -0.000204014 0.000102655 10 6 0.000020759 0.000071132 0.000146706 11 6 0.000006558 -0.000046344 -0.000111655 12 1 -0.000029270 0.000076693 0.000160909 13 1 -0.000027455 -0.000005139 -0.000002390 14 1 -0.000009139 -0.000012396 0.000001330 15 16 0.000705740 0.000491323 -0.000229416 16 8 0.000046324 0.000024014 -0.000026769 17 8 -0.000681355 -0.000757130 -0.000159185 18 1 0.000020678 -0.000013012 0.000009996 19 1 0.000002924 0.000000924 0.000006552 ------------------------------------------------------------------- Cartesian Forces: Max 0.000974884 RMS 0.000292931 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000811482 RMS 0.000150235 Search for a saddle point. Step number 3 out of a maximum of 114 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 --- -0.02088 0.00255 0.00496 0.00997 0.01128 Eigenvalues --- 0.01523 0.01624 0.01781 0.01865 0.01936 Eigenvalues --- 0.02131 0.02418 0.02588 0.03067 0.04379 Eigenvalues --- 0.04417 0.04456 0.04943 0.05837 0.06272 Eigenvalues --- 0.07095 0.07518 0.08521 0.08584 0.09799 Eigenvalues --- 0.10378 0.10650 0.10695 0.10805 0.12824 Eigenvalues --- 0.14714 0.15082 0.17061 0.25847 0.26071 Eigenvalues --- 0.26725 0.26839 0.26938 0.27589 0.27931 Eigenvalues --- 0.28049 0.33285 0.34872 0.36279 0.38827 Eigenvalues --- 0.44568 0.50310 0.53441 0.60249 0.75600 Eigenvalues --- 0.76463 Eigenvectors required to have negative eigenvalues: R6 R13 D11 D1 D4 1 0.76816 0.32216 -0.17797 0.17709 0.15545 D12 D38 D28 D39 R20 1 -0.15317 -0.14846 0.13477 -0.12940 -0.11098 RFO step: Lambda0=4.017620506D-06 Lambda=-3.33802661D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01079939 RMS(Int)= 0.00003993 Iteration 2 RMS(Cart)= 0.00007205 RMS(Int)= 0.00001035 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62261 0.00081 0.00000 0.00071 0.00072 2.62333 R2 2.66843 -0.00027 0.00000 0.00062 0.00063 2.66906 R3 2.05159 -0.00003 0.00000 -0.00033 -0.00033 2.05126 R4 2.81184 0.00030 0.00000 0.00073 0.00074 2.81257 R5 2.06223 0.00015 0.00000 0.00051 0.00051 2.06274 R6 3.68316 -0.00025 0.00000 0.00099 0.00099 3.68415 R7 2.81151 0.00007 0.00000 0.00025 0.00025 2.81176 R8 2.53235 -0.00012 0.00000 -0.00024 -0.00024 2.53211 R9 2.79381 0.00013 0.00000 -0.00103 -0.00104 2.79277 R10 2.53471 -0.00006 0.00000 0.00019 0.00019 2.53490 R11 2.62435 0.00037 0.00000 -0.00175 -0.00175 2.62260 R12 2.06323 0.00011 0.00000 -0.00021 -0.00021 2.06302 R13 4.32692 0.00057 0.00000 0.02585 0.02585 4.35277 R14 2.06351 -0.00002 0.00000 -0.00002 -0.00002 2.06350 R15 2.04315 -0.00001 0.00000 -0.00003 -0.00003 2.04312 R16 2.04251 0.00000 0.00000 -0.00003 -0.00003 2.04247 R17 2.03965 -0.00001 0.00000 -0.00008 -0.00008 2.03957 R18 2.03973 -0.00002 0.00000 -0.00011 -0.00011 2.03962 R19 2.70293 0.00004 0.00000 -0.00125 -0.00125 2.70167 R20 2.77976 0.00080 0.00000 0.00033 0.00032 2.78009 A1 2.06062 -0.00001 0.00000 0.00030 0.00030 2.06092 A2 2.11437 0.00003 0.00000 0.00020 0.00020 2.11457 A3 2.09696 0.00000 0.00000 -0.00008 -0.00008 2.09688 A4 2.08951 -0.00010 0.00000 -0.00077 -0.00080 2.08872 A5 2.11616 0.00002 0.00000 -0.00078 -0.00079 2.11538 A6 1.69758 0.00011 0.00000 0.00051 0.00051 1.69809 A7 2.04600 0.00004 0.00000 -0.00058 -0.00058 2.04541 A8 1.58202 0.00005 0.00000 0.00225 0.00225 1.58427 A9 1.66431 0.00000 0.00000 0.00524 0.00523 1.66954 A10 2.01263 -0.00002 0.00000 0.00018 0.00015 2.01277 A11 2.10528 0.00013 0.00000 0.00020 0.00021 2.10549 A12 2.16521 -0.00011 0.00000 -0.00043 -0.00042 2.16479 A13 2.01030 0.00006 0.00000 0.00069 0.00064 2.01095 A14 2.15379 -0.00013 0.00000 -0.00105 -0.00103 2.15276 A15 2.11907 0.00007 0.00000 0.00038 0.00040 2.11947 A16 2.09484 0.00004 0.00000 0.00357 0.00351 2.09835 A17 2.03287 -0.00001 0.00000 0.00029 0.00028 2.03316 A18 1.59812 -0.00006 0.00000 -0.00896 -0.00895 1.58917 A19 2.09254 -0.00004 0.00000 0.00032 0.00031 2.09285 A20 1.62968 0.00004 0.00000 -0.00453 -0.00451 1.62518 A21 1.81694 0.00007 0.00000 0.00260 0.00260 1.81953 A22 2.08984 0.00003 0.00000 0.00114 0.00113 2.09097 A23 2.08344 -0.00003 0.00000 -0.00076 -0.00076 2.08268 A24 2.10166 0.00000 0.00000 -0.00003 -0.00003 2.10163 A25 2.15592 -0.00001 0.00000 -0.00007 -0.00007 2.15586 A26 2.15443 0.00000 0.00000 0.00006 0.00006 2.15449 A27 1.97282 0.00001 0.00000 0.00001 0.00001 1.97283 A28 2.15393 0.00001 0.00000 -0.00001 -0.00001 2.15393 A29 2.15860 -0.00001 0.00000 -0.00005 -0.00005 2.15855 A30 1.97059 0.00001 0.00000 0.00006 0.00006 1.97065 A31 1.80350 0.00007 0.00000 0.00057 0.00057 1.80407 A32 1.68626 -0.00010 0.00000 -0.00109 -0.00110 1.68516 A33 2.24245 0.00003 0.00000 0.00283 0.00284 2.24529 A34 2.07987 -0.00003 0.00000 -0.00040 -0.00040 2.07947 D1 -0.51121 -0.00001 0.00000 0.00247 0.00247 -0.50874 D2 2.90483 0.00017 0.00000 0.01163 0.01163 2.91647 D3 1.14548 0.00009 0.00000 0.00524 0.00525 1.15073 D4 2.79074 -0.00008 0.00000 -0.00056 -0.00056 2.79018 D5 -0.07640 0.00010 0.00000 0.00861 0.00860 -0.06779 D6 -1.83575 0.00003 0.00000 0.00222 0.00221 -1.83353 D7 0.00374 0.00002 0.00000 0.00023 0.00023 0.00397 D8 -3.00082 -0.00001 0.00000 -0.00262 -0.00263 -3.00345 D9 2.98663 0.00009 0.00000 0.00325 0.00325 2.98988 D10 -0.01793 0.00005 0.00000 0.00040 0.00039 -0.01754 D11 0.52251 0.00003 0.00000 0.00662 0.00662 0.52913 D12 -2.60673 0.00008 0.00000 0.01081 0.01081 -2.59592 D13 -2.88270 -0.00015 0.00000 -0.00222 -0.00222 -2.88492 D14 0.27125 -0.00010 0.00000 0.00197 0.00197 0.27322 D15 -1.20088 -0.00012 0.00000 0.00481 0.00480 -1.19608 D16 1.95306 -0.00007 0.00000 0.00900 0.00899 1.96206 D17 -0.89953 0.00007 0.00000 0.00075 0.00076 -0.89877 D18 1.19630 -0.00002 0.00000 0.00036 0.00035 1.19664 D19 -3.03741 0.00003 0.00000 0.00035 0.00035 -3.03706 D20 -0.05134 -0.00007 0.00000 -0.01705 -0.01705 -0.06839 D21 3.09823 -0.00005 0.00000 -0.01970 -0.01970 3.07853 D22 3.07742 -0.00013 0.00000 -0.02140 -0.02140 3.05602 D23 -0.05619 -0.00010 0.00000 -0.02405 -0.02405 -0.08023 D24 3.11529 -0.00003 0.00000 -0.00320 -0.00320 3.11209 D25 -0.02331 -0.00003 0.00000 -0.00324 -0.00324 -0.02654 D26 -0.01283 0.00003 0.00000 0.00137 0.00137 -0.01146 D27 3.13176 0.00003 0.00000 0.00133 0.00133 3.13309 D28 -0.43433 0.00002 0.00000 0.01970 0.01971 -0.41462 D29 3.08112 0.00007 0.00000 0.00778 0.00778 3.08890 D30 1.22036 0.00003 0.00000 0.00951 0.00950 1.22987 D31 2.69946 -0.00001 0.00000 0.02228 0.02229 2.72175 D32 -0.06827 0.00005 0.00000 0.01036 0.01036 -0.05791 D33 -1.92904 0.00000 0.00000 0.01210 0.01209 -1.91695 D34 3.12878 -0.00002 0.00000 0.00023 0.00023 3.12901 D35 0.00021 -0.00001 0.00000 0.00051 0.00051 0.00072 D36 -0.00435 0.00001 0.00000 -0.00258 -0.00258 -0.00693 D37 -3.13292 0.00001 0.00000 -0.00230 -0.00230 -3.13522 D38 0.47973 -0.00001 0.00000 -0.01115 -0.01117 0.46856 D39 -2.80035 0.00003 0.00000 -0.00832 -0.00834 -2.80869 D40 -3.04851 -0.00005 0.00000 0.00120 0.00120 -3.04731 D41 -0.04540 -0.00002 0.00000 0.00403 0.00403 -0.04137 D42 -1.15680 0.00004 0.00000 0.00152 0.00152 -1.15527 D43 1.84631 0.00007 0.00000 0.00435 0.00436 1.85067 D44 2.95360 -0.00003 0.00000 -0.00424 -0.00425 2.94935 D45 -1.02284 -0.00001 0.00000 -0.00140 -0.00140 -1.02424 D46 -1.23167 0.00000 0.00000 -0.00171 -0.00170 -1.23337 D47 1.07508 0.00002 0.00000 0.00113 0.00115 1.07623 D48 0.89724 -0.00001 0.00000 -0.00229 -0.00229 0.89495 D49 -3.07919 0.00000 0.00000 0.00055 0.00055 -3.07864 D50 -0.11243 0.00000 0.00000 -0.00105 -0.00104 -0.11347 D51 1.85767 0.00002 0.00000 0.00004 0.00004 1.85771 Item Value Threshold Converged? Maximum Force 0.000811 0.000450 NO RMS Force 0.000150 0.000300 YES Maximum Displacement 0.046486 0.001800 NO RMS Displacement 0.010803 0.001200 NO Predicted change in Energy=-1.475661D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.014345 0.219571 -0.025990 2 6 0 -0.794346 0.349163 -1.146857 3 6 0 -1.629087 1.569717 -1.316074 4 6 0 -1.069532 2.811498 -0.717095 5 6 0 0.189321 2.635124 0.036752 6 6 0 0.515539 1.396913 0.571968 7 1 0 -3.461803 2.359467 -2.078891 8 1 0 0.375205 -0.751927 0.296871 9 1 0 -1.038613 -0.512658 -1.770631 10 6 0 -2.806535 1.508798 -1.952728 11 6 0 -1.651979 4.014131 -0.834646 12 1 0 0.645234 3.540547 0.441928 13 1 0 1.255274 1.317701 1.371270 14 1 0 -1.252999 4.913589 -0.391174 15 16 0 1.350775 2.238874 -1.912505 16 8 0 2.718113 2.283332 -1.497352 17 8 0 0.559585 1.076839 -2.346095 18 1 0 -2.573133 4.183099 -1.371173 19 1 0 -3.200505 0.602796 -2.391070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388206 0.000000 3 C 2.487585 1.488348 0.000000 4 C 2.893183 2.514661 1.487917 0.000000 5 C 2.422695 2.755748 2.504363 1.477871 0.000000 6 C 1.412404 2.401653 2.862514 2.484993 1.387819 7 H 4.569153 3.467757 2.136455 2.789584 4.228787 8 H 1.085481 2.159768 3.465373 3.976606 3.402106 9 H 2.165329 1.091557 2.211689 3.487250 3.831838 10 C 3.651272 2.458269 1.339934 2.498199 3.768526 11 C 4.222470 3.776904 2.491477 1.341413 2.459955 12 H 3.412601 3.844679 3.485294 2.194372 1.091703 13 H 2.167517 3.388211 3.950300 3.463730 2.157035 14 H 4.875790 4.649237 3.489751 2.135104 2.730350 15 S 3.069620 2.959522 3.111766 2.759491 2.303387 16 O 3.705992 4.025074 4.409111 3.903078 2.978594 17 O 2.532801 1.949568 2.468636 2.883870 2.871116 18 H 4.920784 4.232430 2.779212 2.137737 3.465491 19 H 4.009454 2.720661 2.135394 3.495941 4.638490 6 7 8 9 10 6 C 0.000000 7 H 4.875737 0.000000 8 H 2.170918 5.481574 0.000000 9 H 3.398473 3.770408 2.516088 0.000000 10 C 4.174061 1.081171 4.505002 2.691652 0.000000 11 C 3.677843 2.749822 5.301426 4.663058 2.976542 12 H 2.151487 4.961575 4.303404 4.915203 4.666592 13 H 1.091955 5.936304 2.492431 4.299264 5.252026 14 H 4.052454 3.775015 5.934857 5.602947 4.055185 15 S 2.753021 4.816964 3.844213 3.646949 4.221121 16 O 3.149470 6.207684 4.233350 4.690973 5.597232 17 O 2.935896 4.229432 3.219263 2.326349 3.416445 18 H 4.591135 2.148542 5.985779 4.956254 2.746738 19 H 4.818630 1.803226 4.673971 2.510570 1.080831 11 12 13 14 15 11 C 0.000000 12 H 2.670413 0.000000 13 H 4.537502 2.485331 0.000000 14 H 1.079294 2.486482 4.725257 0.000000 15 S 3.651007 2.781275 3.411871 4.030904 0.000000 16 O 4.746846 3.104549 3.361746 4.889950 1.429664 17 O 3.975322 3.721594 3.789565 4.672026 1.471159 18 H 1.079322 3.749412 5.512549 1.799101 4.412494 19 H 4.056796 5.607669 5.875394 5.135688 4.860034 16 17 18 19 16 O 0.000000 17 O 2.614427 0.000000 18 H 5.623372 4.518102 0.000000 19 H 6.217151 3.790121 3.775229 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 0.119787 -1.599601 1.186684 2 6 0 -0.683632 -1.555153 0.055465 3 6 0 -1.560567 -0.375786 -0.179613 4 6 0 -1.051383 0.913678 0.360674 5 6 0 0.206661 0.820886 1.130622 6 6 0 0.572992 -0.376639 1.728766 7 1 0 -3.414209 0.307790 -0.992741 8 1 0 0.512861 -2.540131 1.559732 9 1 0 -0.891295 -2.455066 -0.526367 10 6 0 -2.729654 -0.511079 -0.820202 11 6 0 -1.675982 2.086935 0.179750 12 1 0 0.626078 1.761272 1.493359 13 1 0 1.308377 -0.389196 2.535871 14 1 0 -1.313563 3.021174 0.580656 15 16 0 1.398015 0.371661 -0.788873 16 8 0 2.759315 0.486536 -0.367439 17 8 0 0.653081 -0.838518 -1.169464 18 1 0 -2.598115 2.195411 -0.370559 19 1 0 -3.086872 -1.451413 -1.215628 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5581671 0.9420139 0.8589211 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 347.7350652968 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: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-alt-endo-ts-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.004508 0.000395 0.001293 Ang= -0.54 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.644055846891E-02 A.U. after 14 cycles NFock= 13 Conv=0.74D-08 -V/T= 1.0002 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 -0.000254242 -0.000060489 -0.000312518 2 6 -0.000073078 -0.000108779 0.000484941 3 6 0.000084148 -0.000050994 -0.000046573 4 6 -0.000018011 0.000044289 -0.000046590 5 6 -0.000099944 -0.000064390 0.000331647 6 6 -0.000012399 0.000187895 0.000032225 7 1 0.000002769 -0.000002902 0.000006733 8 1 0.000025252 0.000002654 -0.000022122 9 1 0.000110456 0.000080910 -0.000055008 10 6 -0.000008636 0.000019405 0.000013793 11 6 -0.000005108 -0.000023026 -0.000008033 12 1 -0.000013591 0.000041773 0.000058745 13 1 0.000019465 -0.000004625 -0.000012655 14 1 -0.000000700 0.000000554 -0.000000543 15 16 -0.000027222 -0.000323240 -0.000418568 16 8 0.000016922 -0.000007389 -0.000003121 17 8 0.000250142 0.000273758 -0.000002909 18 1 0.000002091 -0.000004789 0.000003398 19 1 0.000001687 -0.000000612 -0.000002841 ------------------------------------------------------------------- Cartesian Forces: Max 0.000484941 RMS 0.000135320 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000351419 RMS 0.000063789 Search for a saddle point. Step number 4 out of a maximum of 114 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 --- -0.02234 0.00288 0.00497 0.00997 0.01163 Eigenvalues --- 0.01500 0.01624 0.01781 0.01860 0.01939 Eigenvalues --- 0.02148 0.02416 0.02588 0.03016 0.04372 Eigenvalues --- 0.04413 0.04455 0.04908 0.05837 0.06270 Eigenvalues --- 0.07045 0.07512 0.08521 0.08583 0.09793 Eigenvalues --- 0.10378 0.10649 0.10695 0.10805 0.12823 Eigenvalues --- 0.14703 0.15078 0.17058 0.25845 0.26071 Eigenvalues --- 0.26724 0.26839 0.26938 0.27589 0.27931 Eigenvalues --- 0.28049 0.33287 0.34877 0.36293 0.38820 Eigenvalues --- 0.44566 0.50309 0.53440 0.60260 0.75598 Eigenvalues --- 0.76462 Eigenvectors required to have negative eigenvalues: R6 R13 D28 D1 D38 1 0.73457 0.37741 0.17412 0.17106 -0.16597 D31 D11 D4 D39 D12 1 0.15293 -0.14958 0.14712 -0.14315 -0.11670 RFO step: Lambda0=4.722884694D-06 Lambda=-4.30715001D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00271526 RMS(Int)= 0.00000340 Iteration 2 RMS(Cart)= 0.00000510 RMS(Int)= 0.00000125 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000125 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62333 -0.00032 0.00000 0.00071 0.00071 2.62404 R2 2.66906 0.00012 0.00000 -0.00075 -0.00074 2.66831 R3 2.05126 0.00000 0.00000 -0.00008 -0.00008 2.05118 R4 2.81257 -0.00005 0.00000 0.00034 0.00034 2.81291 R5 2.06274 -0.00006 0.00000 -0.00010 -0.00010 2.06264 R6 3.68415 0.00015 0.00000 -0.01470 -0.01470 3.66945 R7 2.81176 -0.00002 0.00000 0.00009 0.00009 2.81185 R8 2.53211 -0.00001 0.00000 -0.00012 -0.00012 2.53199 R9 2.79277 0.00001 0.00000 0.00000 0.00000 2.79278 R10 2.53490 -0.00002 0.00000 -0.00006 -0.00006 2.53485 R11 2.62260 -0.00011 0.00000 0.00058 0.00058 2.62318 R12 2.06302 0.00005 0.00000 0.00003 0.00003 2.06305 R13 4.35277 0.00035 0.00000 0.00265 0.00265 4.35542 R14 2.06350 0.00000 0.00000 0.00002 0.00002 2.06351 R15 2.04312 0.00000 0.00000 0.00001 0.00001 2.04313 R16 2.04247 0.00000 0.00000 0.00001 0.00001 2.04248 R17 2.03957 0.00000 0.00000 -0.00001 -0.00001 2.03956 R18 2.03962 0.00000 0.00000 -0.00004 -0.00004 2.03958 R19 2.70167 0.00002 0.00000 0.00011 0.00011 2.70178 R20 2.78009 -0.00031 0.00000 0.00068 0.00067 2.78076 A1 2.06092 0.00003 0.00000 -0.00055 -0.00055 2.06037 A2 2.11457 -0.00002 0.00000 -0.00010 -0.00010 2.11447 A3 2.09688 -0.00001 0.00000 0.00046 0.00046 2.09734 A4 2.08872 0.00003 0.00000 -0.00107 -0.00108 2.08764 A5 2.11538 -0.00001 0.00000 0.00032 0.00033 2.11570 A6 1.69809 0.00003 0.00000 0.00300 0.00300 1.70109 A7 2.04541 -0.00001 0.00000 0.00043 0.00043 2.04584 A8 1.58427 -0.00001 0.00000 0.00279 0.00279 1.58705 A9 1.66954 -0.00007 0.00000 -0.00464 -0.00465 1.66490 A10 2.01277 0.00002 0.00000 -0.00051 -0.00051 2.01226 A11 2.10549 0.00002 0.00000 0.00032 0.00032 2.10581 A12 2.16479 -0.00003 0.00000 0.00019 0.00019 2.16498 A13 2.01095 -0.00003 0.00000 -0.00033 -0.00033 2.01062 A14 2.15276 -0.00001 0.00000 -0.00015 -0.00015 2.15261 A15 2.11947 0.00004 0.00000 0.00048 0.00048 2.11994 A16 2.09835 -0.00001 0.00000 -0.00030 -0.00031 2.09804 A17 2.03316 0.00000 0.00000 -0.00004 -0.00004 2.03311 A18 1.58917 -0.00004 0.00000 -0.00069 -0.00069 1.58848 A19 2.09285 0.00001 0.00000 -0.00016 -0.00016 2.09270 A20 1.62518 -0.00002 0.00000 -0.00013 -0.00013 1.62504 A21 1.81953 0.00005 0.00000 0.00218 0.00218 1.82171 A22 2.09097 -0.00002 0.00000 -0.00009 -0.00009 2.09088 A23 2.08268 0.00001 0.00000 0.00020 0.00020 2.08288 A24 2.10163 0.00001 0.00000 -0.00022 -0.00022 2.10142 A25 2.15586 0.00000 0.00000 -0.00009 -0.00009 2.15577 A26 2.15449 0.00000 0.00000 0.00004 0.00004 2.15453 A27 1.97283 0.00000 0.00000 0.00005 0.00005 1.97288 A28 2.15393 0.00000 0.00000 -0.00003 -0.00003 2.15390 A29 2.15855 -0.00001 0.00000 0.00000 0.00000 2.15854 A30 1.97065 0.00000 0.00000 0.00003 0.00003 1.97068 A31 1.80407 0.00002 0.00000 -0.00017 -0.00017 1.80390 A32 1.68516 -0.00002 0.00000 -0.00106 -0.00107 1.68410 A33 2.24529 -0.00001 0.00000 -0.00059 -0.00059 2.24470 A34 2.07947 0.00004 0.00000 0.00154 0.00153 2.08100 D1 -0.50874 0.00001 0.00000 -0.00413 -0.00413 -0.51287 D2 2.91647 -0.00005 0.00000 -0.00288 -0.00288 2.91359 D3 1.15073 0.00002 0.00000 0.00067 0.00067 1.15139 D4 2.79018 0.00003 0.00000 -0.00279 -0.00279 2.78739 D5 -0.06779 -0.00003 0.00000 -0.00154 -0.00154 -0.06933 D6 -1.83353 0.00004 0.00000 0.00201 0.00201 -1.83153 D7 0.00397 0.00000 0.00000 0.00032 0.00032 0.00429 D8 -3.00345 0.00002 0.00000 0.00119 0.00119 -3.00226 D9 2.98988 -0.00002 0.00000 -0.00105 -0.00105 2.98883 D10 -0.01754 0.00000 0.00000 -0.00018 -0.00018 -0.01772 D11 0.52913 0.00000 0.00000 0.00567 0.00567 0.53480 D12 -2.59592 0.00000 0.00000 0.00599 0.00599 -2.58993 D13 -2.88492 0.00005 0.00000 0.00446 0.00446 -2.88045 D14 0.27322 0.00006 0.00000 0.00478 0.00478 0.27800 D15 -1.19608 -0.00003 0.00000 0.00071 0.00071 -1.19537 D16 1.96206 -0.00003 0.00000 0.00103 0.00103 1.96308 D17 -0.89877 -0.00001 0.00000 0.00069 0.00069 -0.89808 D18 1.19664 0.00003 0.00000 0.00031 0.00031 1.19696 D19 -3.03706 0.00001 0.00000 0.00076 0.00076 -3.03630 D20 -0.06839 0.00001 0.00000 -0.00332 -0.00332 -0.07171 D21 3.07853 0.00001 0.00000 -0.00323 -0.00323 3.07530 D22 3.05602 0.00000 0.00000 -0.00365 -0.00365 3.05237 D23 -0.08023 0.00000 0.00000 -0.00356 -0.00356 -0.08379 D24 3.11209 -0.00001 0.00000 -0.00045 -0.00045 3.11164 D25 -0.02654 -0.00001 0.00000 -0.00023 -0.00023 -0.02678 D26 -0.01146 0.00000 0.00000 -0.00009 -0.00009 -0.01155 D27 3.13309 0.00000 0.00000 0.00012 0.00012 3.13322 D28 -0.41462 0.00002 0.00000 -0.00024 -0.00024 -0.41486 D29 3.08890 0.00001 0.00000 0.00127 0.00127 3.09017 D30 1.22987 -0.00003 0.00000 -0.00082 -0.00082 1.22905 D31 2.72175 0.00002 0.00000 -0.00033 -0.00033 2.72142 D32 -0.05791 0.00001 0.00000 0.00118 0.00118 -0.05673 D33 -1.91695 -0.00003 0.00000 -0.00091 -0.00091 -1.91786 D34 3.12901 0.00000 0.00000 -0.00030 -0.00030 3.12871 D35 0.00072 0.00000 0.00000 -0.00032 -0.00032 0.00039 D36 -0.00693 0.00000 0.00000 -0.00020 -0.00020 -0.00712 D37 -3.13522 0.00000 0.00000 -0.00022 -0.00022 -3.13544 D38 0.46856 -0.00001 0.00000 0.00200 0.00200 0.47056 D39 -2.80869 -0.00003 0.00000 0.00115 0.00116 -2.80753 D40 -3.04731 0.00000 0.00000 0.00046 0.00046 -3.04686 D41 -0.04137 -0.00003 0.00000 -0.00039 -0.00039 -0.04176 D42 -1.15527 0.00005 0.00000 0.00291 0.00291 -1.15236 D43 1.85067 0.00003 0.00000 0.00206 0.00206 1.85273 D44 2.94935 0.00000 0.00000 0.00119 0.00119 2.95054 D45 -1.02424 -0.00001 0.00000 0.00003 0.00003 -1.02421 D46 -1.23337 -0.00001 0.00000 0.00082 0.00082 -1.23255 D47 1.07623 -0.00002 0.00000 -0.00034 -0.00034 1.07589 D48 0.89495 0.00001 0.00000 0.00110 0.00110 0.89605 D49 -3.07864 -0.00001 0.00000 -0.00006 -0.00006 -3.07870 D50 -0.11347 0.00000 0.00000 -0.00062 -0.00062 -0.11409 D51 1.85771 0.00000 0.00000 -0.00210 -0.00210 1.85561 Item Value Threshold Converged? Maximum Force 0.000351 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.012214 0.001800 NO RMS Displacement 0.002716 0.001200 NO Predicted change in Energy= 2.083660D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.014544 0.220243 -0.026481 2 6 0 -0.791207 0.351011 -1.149790 3 6 0 -1.628479 1.570399 -1.316497 4 6 0 -1.069245 2.812365 -0.717476 5 6 0 0.189074 2.635662 0.037190 6 6 0 0.514115 1.397043 0.572970 7 1 0 -3.464123 2.358060 -2.074128 8 1 0 0.375015 -0.751514 0.295899 9 1 0 -1.032150 -0.509534 -1.776517 10 6 0 -2.807248 1.508260 -1.950449 11 6 0 -1.651729 4.014870 -0.835798 12 1 0 0.644353 3.540878 0.443584 13 1 0 1.252498 1.317794 1.373531 14 1 0 -1.253247 4.914451 -0.392145 15 16 0 1.350633 2.236890 -1.913146 16 8 0 2.718007 2.278951 -1.497672 17 8 0 0.557330 1.075072 -2.344664 18 1 0 -2.572389 4.183603 -1.373202 19 1 0 -3.200894 0.602069 -2.388697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388581 0.000000 3 C 2.487285 1.488530 0.000000 4 C 2.893297 2.514451 1.487967 0.000000 5 C 2.422554 2.754905 2.504147 1.477873 0.000000 6 C 1.412010 2.401240 2.861966 2.485038 1.388124 7 H 4.567739 3.468015 2.136353 2.789684 4.228542 8 H 1.085439 2.160011 3.464835 3.976687 3.402127 9 H 2.165818 1.091503 2.212091 3.486826 3.830559 10 C 3.650089 2.458598 1.339871 2.498313 3.768247 11 C 4.222636 3.776632 2.491395 1.341383 2.460259 12 H 3.412365 3.843816 3.485173 2.194358 1.091719 13 H 2.167298 3.388000 3.949694 3.463603 2.157187 14 H 4.876125 4.648923 3.489686 2.135056 2.730841 15 S 3.067817 2.954104 3.110515 2.759820 2.304788 16 O 3.702889 4.019024 4.407585 3.903397 2.979689 17 O 2.529688 1.941788 2.465814 2.882997 2.871286 18 H 4.920783 4.232172 2.779031 2.137689 3.465689 19 H 4.008104 2.721124 2.135361 3.496042 4.638136 6 7 8 9 10 6 C 0.000000 7 H 4.874121 0.000000 8 H 2.170810 5.479548 0.000000 9 H 3.397950 3.771758 2.516660 0.000000 10 C 4.172705 1.081176 4.503271 2.693087 0.000000 11 C 3.678114 2.750136 5.301589 4.662517 2.976703 12 H 2.151680 4.961602 4.303368 4.913791 4.666527 13 H 1.091965 5.934224 2.492649 4.299017 5.250396 14 H 4.053045 3.775204 5.935301 5.602230 4.055288 15 S 2.754247 4.818969 3.842170 3.638566 4.221405 16 O 3.149993 6.209451 4.229684 4.681567 5.597089 17 O 2.935664 4.229814 3.215933 2.315213 3.415178 18 H 4.591188 2.149207 5.985688 4.955858 2.746967 19 H 4.817131 1.803260 4.671870 2.512743 1.080833 11 12 13 14 15 11 C 0.000000 12 H 2.670857 0.000000 13 H 4.537608 2.485306 0.000000 14 H 1.079287 2.487174 4.725708 0.000000 15 S 3.651858 2.784492 3.414178 4.032737 0.000000 16 O 4.748272 3.108211 3.363829 4.892740 1.429720 17 O 3.974799 3.723184 3.790401 4.672403 1.471515 18 H 1.079300 3.749831 5.512455 1.799096 4.412633 19 H 4.056922 5.607525 5.873612 5.135775 4.859545 16 17 18 19 16 O 0.000000 17 O 2.614429 0.000000 18 H 5.624187 4.516840 0.000000 19 H 6.216047 3.788128 3.775398 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 0.122752 -1.595512 1.189845 2 6 0 -0.677690 -1.553878 0.055951 3 6 0 -1.559212 -0.377746 -0.179325 4 6 0 -1.052734 0.914010 0.358162 5 6 0 0.204849 0.824893 1.129299 6 6 0 0.572085 -0.371054 1.730747 7 1 0 -3.416865 0.298756 -0.988939 8 1 0 0.517089 -2.534795 1.564577 9 1 0 -0.880369 -2.454215 -0.526880 10 6 0 -2.729272 -0.517696 -0.816998 11 6 0 -1.679437 2.085569 0.173769 12 1 0 0.621901 1.766670 1.491202 13 1 0 1.306030 -0.380509 2.539216 14 1 0 -1.319246 3.021466 0.572795 15 16 0 1.397455 0.370931 -0.789987 16 8 0 2.758619 0.486815 -0.368202 17 8 0 0.652600 -0.841187 -1.165909 18 1 0 -2.601184 2.190899 -0.377753 19 1 0 -3.084426 -1.459724 -1.210252 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5588168 0.9423062 0.8592476 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 347.7789899042 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: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-alt-endo-ts-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001298 0.000030 -0.000677 Ang= 0.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.644078139049E-02 A.U. after 13 cycles NFock= 12 Conv=0.99D-08 -V/T= 1.0002 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 0.000142516 0.000057591 0.000182965 2 6 0.000077774 0.000043317 -0.000271622 3 6 -0.000078413 0.000031414 0.000007785 4 6 0.000013370 -0.000002271 0.000027189 5 6 0.000011676 0.000049466 -0.000108881 6 6 -0.000004185 -0.000146717 -0.000031332 7 1 0.000001403 0.000001192 -0.000002891 8 1 -0.000015628 0.000003071 0.000012386 9 1 -0.000094378 -0.000069093 0.000051031 10 6 0.000003854 0.000001344 0.000014552 11 6 0.000004811 0.000000924 -0.000012985 12 1 -0.000006437 -0.000010096 -0.000001156 13 1 -0.000011189 0.000001046 0.000005196 14 1 -0.000000400 -0.000001447 0.000000601 15 16 0.000083840 0.000202486 0.000139125 16 8 -0.000003333 0.000001291 0.000003407 17 8 -0.000126681 -0.000163614 -0.000017008 18 1 0.000001568 0.000000261 -0.000000448 19 1 -0.000000167 -0.000000165 0.000002086 ------------------------------------------------------------------- Cartesian Forces: Max 0.000271622 RMS 0.000073965 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000206296 RMS 0.000034310 Search for a saddle point. Step number 5 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.02912 0.00224 0.00497 0.00998 0.01192 Eigenvalues --- 0.01485 0.01630 0.01784 0.01891 0.01947 Eigenvalues --- 0.02274 0.02426 0.02589 0.03182 0.04381 Eigenvalues --- 0.04422 0.04457 0.04984 0.05836 0.06271 Eigenvalues --- 0.07095 0.07512 0.08521 0.08583 0.09792 Eigenvalues --- 0.10378 0.10649 0.10694 0.10805 0.12820 Eigenvalues --- 0.14702 0.15076 0.17055 0.25844 0.26072 Eigenvalues --- 0.26724 0.26839 0.26938 0.27589 0.27931 Eigenvalues --- 0.28049 0.33293 0.34901 0.36324 0.38821 Eigenvalues --- 0.44565 0.50309 0.53437 0.60268 0.75598 Eigenvalues --- 0.76461 Eigenvectors required to have negative eigenvalues: R6 R13 D11 D1 D4 1 0.74778 0.35935 -0.17757 0.17746 0.15905 D12 D38 D28 D39 R20 1 -0.15396 -0.14839 0.13524 -0.13352 -0.12478 RFO step: Lambda0=5.658045518D-07 Lambda=-1.00004693D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00164959 RMS(Int)= 0.00000078 Iteration 2 RMS(Cart)= 0.00000114 RMS(Int)= 0.00000019 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62404 0.00017 0.00000 -0.00009 -0.00009 2.62395 R2 2.66831 -0.00009 0.00000 0.00010 0.00010 2.66841 R3 2.05118 0.00000 0.00000 0.00000 0.00000 2.05118 R4 2.81291 0.00006 0.00000 0.00001 0.00001 2.81292 R5 2.06264 0.00005 0.00000 0.00010 0.00010 2.06274 R6 3.66945 -0.00004 0.00000 0.00385 0.00385 3.67329 R7 2.81185 0.00001 0.00000 -0.00002 -0.00001 2.81184 R8 2.53199 -0.00001 0.00000 0.00000 0.00000 2.53199 R9 2.79278 0.00000 0.00000 -0.00010 -0.00010 2.79268 R10 2.53485 0.00000 0.00000 0.00003 0.00003 2.53488 R11 2.62318 0.00008 0.00000 -0.00019 -0.00019 2.62299 R12 2.06305 -0.00001 0.00000 -0.00001 -0.00001 2.06304 R13 4.35542 -0.00009 0.00000 0.00096 0.00096 4.35637 R14 2.06351 0.00000 0.00000 0.00000 0.00000 2.06352 R15 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.03956 0.00000 0.00000 -0.00001 -0.00001 2.03955 R18 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R19 2.70178 0.00000 0.00000 -0.00008 -0.00008 2.70170 R20 2.78076 0.00021 0.00000 0.00002 0.00002 2.78078 A1 2.06037 0.00000 0.00000 0.00015 0.00015 2.06052 A2 2.11447 0.00000 0.00000 0.00002 0.00002 2.11449 A3 2.09734 0.00000 0.00000 -0.00007 -0.00007 2.09727 A4 2.08764 -0.00003 0.00000 0.00000 0.00000 2.08763 A5 2.11570 0.00000 0.00000 -0.00017 -0.00017 2.11554 A6 1.70109 -0.00001 0.00000 -0.00089 -0.00089 1.70020 A7 2.04584 0.00001 0.00000 -0.00017 -0.00017 2.04567 A8 1.58705 0.00001 0.00000 -0.00020 -0.00020 1.58685 A9 1.66490 0.00005 0.00000 0.00235 0.00235 1.66724 A10 2.01226 -0.00001 0.00000 0.00010 0.00010 2.01237 A11 2.10581 0.00001 0.00000 -0.00005 -0.00005 2.10576 A12 2.16498 0.00000 0.00000 -0.00006 -0.00006 2.16492 A13 2.01062 0.00002 0.00000 0.00011 0.00011 2.01073 A14 2.15261 -0.00001 0.00000 -0.00008 -0.00008 2.15253 A15 2.11994 -0.00001 0.00000 -0.00003 -0.00003 2.11991 A16 2.09804 0.00000 0.00000 0.00038 0.00038 2.09842 A17 2.03311 0.00000 0.00000 -0.00003 -0.00003 2.03308 A18 1.58848 0.00002 0.00000 -0.00057 -0.00057 1.58791 A19 2.09270 0.00000 0.00000 -0.00003 -0.00003 2.09267 A20 1.62504 0.00001 0.00000 -0.00023 -0.00023 1.62481 A21 1.82171 -0.00002 0.00000 -0.00004 -0.00004 1.82167 A22 2.09088 0.00002 0.00000 0.00015 0.00015 2.09103 A23 2.08288 -0.00001 0.00000 -0.00007 -0.00007 2.08281 A24 2.10142 -0.00001 0.00000 -0.00001 -0.00001 2.10141 A25 2.15577 0.00000 0.00000 0.00001 0.00001 2.15578 A26 2.15453 0.00000 0.00000 0.00000 0.00000 2.15454 A27 1.97288 0.00000 0.00000 -0.00001 -0.00001 1.97287 A28 2.15390 0.00000 0.00000 0.00001 0.00001 2.15391 A29 2.15854 0.00000 0.00000 0.00000 0.00000 2.15854 A30 1.97068 0.00000 0.00000 -0.00001 -0.00001 1.97067 A31 1.80390 0.00000 0.00000 0.00009 0.00009 1.80399 A32 1.68410 -0.00001 0.00000 -0.00009 -0.00009 1.68401 A33 2.24470 0.00001 0.00000 0.00012 0.00012 2.24482 A34 2.08100 -0.00002 0.00000 -0.00013 -0.00013 2.08087 D1 -0.51287 0.00000 0.00000 0.00091 0.00091 -0.51196 D2 2.91359 0.00005 0.00000 0.00235 0.00235 2.91594 D3 1.15139 0.00000 0.00000 0.00016 0.00016 1.15155 D4 2.78739 -0.00002 0.00000 0.00021 0.00021 2.78760 D5 -0.06933 0.00003 0.00000 0.00165 0.00165 -0.06768 D6 -1.83153 -0.00002 0.00000 -0.00054 -0.00054 -1.83207 D7 0.00429 0.00000 0.00000 -0.00028 -0.00028 0.00401 D8 -3.00226 -0.00001 0.00000 -0.00083 -0.00083 -3.00310 D9 2.98883 0.00002 0.00000 0.00042 0.00042 2.98925 D10 -0.01772 0.00000 0.00000 -0.00013 -0.00013 -0.01785 D11 0.53480 0.00000 0.00000 0.00028 0.00028 0.53508 D12 -2.58993 0.00001 0.00000 0.00080 0.00080 -2.58913 D13 -2.88045 -0.00005 0.00000 -0.00110 -0.00110 -2.88156 D14 0.27800 -0.00004 0.00000 -0.00058 -0.00058 0.27742 D15 -1.19537 0.00002 0.00000 0.00143 0.00143 -1.19395 D16 1.96308 0.00002 0.00000 0.00195 0.00195 1.96503 D17 -0.89808 0.00001 0.00000 0.00004 0.00004 -0.89804 D18 1.19696 -0.00002 0.00000 -0.00008 -0.00008 1.19687 D19 -3.03630 0.00000 0.00000 -0.00012 -0.00012 -3.03642 D20 -0.07171 -0.00001 0.00000 -0.00193 -0.00193 -0.07365 D21 3.07530 0.00000 0.00000 -0.00227 -0.00227 3.07304 D22 3.05237 -0.00002 0.00000 -0.00248 -0.00248 3.04990 D23 -0.08379 -0.00001 0.00000 -0.00281 -0.00281 -0.08660 D24 3.11164 0.00000 0.00000 -0.00037 -0.00037 3.11127 D25 -0.02678 0.00000 0.00000 -0.00043 -0.00043 -0.02720 D26 -0.01155 0.00001 0.00000 0.00019 0.00019 -0.01136 D27 3.13322 0.00000 0.00000 0.00014 0.00014 3.13336 D28 -0.41486 0.00000 0.00000 0.00257 0.00257 -0.41229 D29 3.09017 0.00001 0.00000 0.00164 0.00164 3.09181 D30 1.22905 0.00003 0.00000 0.00199 0.00199 1.23104 D31 2.72142 -0.00001 0.00000 0.00290 0.00290 2.72432 D32 -0.05673 0.00001 0.00000 0.00197 0.00197 -0.05477 D33 -1.91786 0.00002 0.00000 0.00232 0.00232 -1.91554 D34 3.12871 0.00000 0.00000 0.00007 0.00007 3.12878 D35 0.00039 0.00000 0.00000 0.00006 0.00006 0.00046 D36 -0.00712 0.00000 0.00000 -0.00029 -0.00029 -0.00741 D37 -3.13544 0.00000 0.00000 -0.00029 -0.00029 -3.13574 D38 0.47056 0.00000 0.00000 -0.00146 -0.00146 0.46910 D39 -2.80753 0.00002 0.00000 -0.00091 -0.00091 -2.80844 D40 -3.04686 -0.00001 0.00000 -0.00050 -0.00050 -3.04735 D41 -0.04176 0.00001 0.00000 0.00006 0.00006 -0.04170 D42 -1.15236 -0.00003 0.00000 -0.00070 -0.00070 -1.15306 D43 1.85273 -0.00001 0.00000 -0.00014 -0.00014 1.85259 D44 2.95054 0.00000 0.00000 -0.00020 -0.00020 2.95033 D45 -1.02421 0.00000 0.00000 -0.00008 -0.00008 -1.02429 D46 -1.23255 0.00000 0.00000 0.00013 0.00013 -1.23242 D47 1.07589 0.00000 0.00000 0.00025 0.00025 1.07614 D48 0.89605 0.00000 0.00000 0.00001 0.00001 0.89606 D49 -3.07870 0.00000 0.00000 0.00014 0.00014 -3.07856 D50 -0.11409 0.00000 0.00000 -0.00009 -0.00009 -0.11418 D51 1.85561 -0.00001 0.00000 0.00000 0.00000 1.85561 Item Value Threshold Converged? Maximum Force 0.000206 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.005983 0.001800 NO RMS Displacement 0.001650 0.001200 NO Predicted change in Energy=-2.171168D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.014911 0.219693 -0.027496 2 6 0 -0.791410 0.350689 -1.150311 3 6 0 -1.628766 1.570121 -1.316318 4 6 0 -1.069153 2.812107 -0.717715 5 6 0 0.188336 2.635205 0.038183 6 6 0 0.514005 1.396346 0.572769 7 1 0 -3.465418 2.357598 -2.071701 8 1 0 0.375719 -0.752097 0.294398 9 1 0 -1.033685 -0.510118 -1.776253 10 6 0 -2.808286 1.507875 -1.948860 11 6 0 -1.650549 4.014984 -0.837787 12 1 0 0.642959 3.540281 0.445610 13 1 0 1.252205 1.316781 1.373470 14 1 0 -1.251845 4.914657 -0.394530 15 16 0 1.351396 2.238725 -1.912323 16 8 0 2.718523 2.281075 -1.496204 17 8 0 0.558718 1.077016 -2.345322 18 1 0 -2.570476 4.183956 -1.376368 19 1 0 -3.202326 0.601677 -2.386735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388534 0.000000 3 C 2.487246 1.488535 0.000000 4 C 2.893477 2.514530 1.487960 0.000000 5 C 2.422620 2.755255 2.504184 1.477821 0.000000 6 C 1.412064 2.401356 2.861873 2.485180 1.388025 7 H 4.567505 3.467991 2.136355 2.789613 4.228308 8 H 1.085437 2.159979 3.464832 3.976881 3.402142 9 H 2.165717 1.091554 2.212025 3.486967 3.831262 10 C 3.649862 2.458567 1.339870 2.498264 3.768150 11 C 4.223098 3.776619 2.491350 1.341399 2.460205 12 H 3.412415 3.844200 3.485206 2.194286 1.091715 13 H 2.167303 3.388091 3.949574 3.463778 2.157093 14 H 4.876687 4.648980 3.489655 2.135074 2.730799 15 S 3.068429 2.955835 3.111851 2.759514 2.305294 16 O 3.703501 4.020654 4.408712 3.903144 2.980202 17 O 2.530424 1.943823 2.467202 2.882639 2.871625 18 H 4.921286 4.232034 2.778949 2.137700 3.465635 19 H 4.007809 2.721077 2.135361 3.496006 4.638109 6 7 8 9 10 6 C 0.000000 7 H 4.873708 0.000000 8 H 2.170811 5.479321 0.000000 9 H 3.398214 3.771526 2.516460 0.000000 10 C 4.172370 1.081176 4.503062 2.692823 0.000000 11 C 3.678617 2.750130 5.302138 4.662380 2.976648 12 H 2.151570 4.961285 4.303346 4.914625 4.666396 13 H 1.091967 5.933672 2.492564 4.299256 5.249951 14 H 4.053690 3.775097 5.935966 5.602226 4.055196 15 S 2.754362 4.820915 3.842731 3.641877 4.223556 16 O 3.150127 6.211133 4.230262 4.684896 5.598960 17 O 2.935852 4.231835 3.216717 2.319177 3.417533 18 H 4.591724 2.149416 5.986330 4.955397 2.746945 19 H 4.816771 1.803253 4.671572 2.512326 1.080831 11 12 13 14 15 11 C 0.000000 12 H 2.670699 0.000000 13 H 4.538275 2.485167 0.000000 14 H 1.079284 2.486972 4.726606 0.000000 15 S 3.649848 2.784919 3.414126 4.030034 0.000000 16 O 4.746446 3.108731 3.363775 4.890119 1.429680 17 O 3.973056 3.723448 3.790491 4.670248 1.471528 18 H 1.079299 3.749679 5.513183 1.799089 4.410470 19 H 4.056835 5.607476 5.873105 5.135665 4.862240 16 17 18 19 16 O 0.000000 17 O 2.614482 0.000000 18 H 5.622173 4.514842 0.000000 19 H 6.218511 3.791189 3.775287 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 0.121145 -1.599232 1.185377 2 6 0 -0.679980 -1.554011 0.052160 3 6 0 -1.560194 -0.376241 -0.179828 4 6 0 -1.051691 0.913780 0.359887 5 6 0 0.205055 0.821344 1.131898 6 6 0 0.571561 -0.376584 1.729605 7 1 0 -3.418150 0.304110 -0.985517 8 1 0 0.514732 -2.539824 1.557600 9 1 0 -0.885162 -2.453148 -0.531744 10 6 0 -2.731267 -0.513492 -0.816225 11 6 0 -1.675903 2.086810 0.176280 12 1 0 0.622642 1.761739 1.496754 13 1 0 1.305431 -0.388945 2.538106 14 1 0 -1.314298 3.021509 0.576824 15 16 0 1.398266 0.372301 -0.788776 16 8 0 2.759365 0.485952 -0.366306 17 8 0 0.652519 -0.838060 -1.168621 18 1 0 -2.596862 2.194627 -0.376075 19 1 0 -3.088017 -1.454263 -1.211037 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5589037 0.9421714 0.8589143 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 347.7592832624 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: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-alt-endo-ts-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001208 0.000020 0.000472 Ang= -0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.644063617813E-02 A.U. after 13 cycles NFock= 12 Conv=0.45D-08 -V/T= 1.0002 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 -0.000018249 -0.000010620 -0.000029052 2 6 -0.000017570 -0.000010922 0.000039444 3 6 0.000015554 -0.000005128 -0.000008462 4 6 -0.000000831 0.000002210 -0.000000772 5 6 0.000005907 -0.000005938 0.000010942 6 6 0.000004810 0.000029015 0.000002462 7 1 0.000000306 -0.000000412 0.000000588 8 1 0.000003668 -0.000000612 -0.000002173 9 1 0.000018710 0.000015629 -0.000009063 10 6 0.000001400 0.000001441 -0.000002915 11 6 0.000001068 -0.000001587 -0.000001074 12 1 0.000002621 -0.000001966 -0.000005124 13 1 0.000002279 -0.000000230 -0.000001933 14 1 0.000000340 0.000000199 -0.000000117 15 16 -0.000035914 -0.000041942 0.000005288 16 8 -0.000001664 0.000002309 -0.000002512 17 8 0.000017567 0.000029004 0.000004788 18 1 -0.000000199 -0.000000552 0.000000219 19 1 0.000000197 0.000000102 -0.000000533 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041942 RMS 0.000013048 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000041580 RMS 0.000006668 Search for a saddle point. Step number 6 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03016 0.00196 0.00496 0.00999 0.01194 Eigenvalues --- 0.01504 0.01630 0.01785 0.01890 0.01946 Eigenvalues --- 0.02315 0.02427 0.02609 0.03233 0.04381 Eigenvalues --- 0.04422 0.04457 0.04973 0.05838 0.06276 Eigenvalues --- 0.07084 0.07513 0.08521 0.08583 0.09792 Eigenvalues --- 0.10383 0.10649 0.10694 0.10805 0.12821 Eigenvalues --- 0.14700 0.15076 0.17052 0.25844 0.26074 Eigenvalues --- 0.26723 0.26839 0.26938 0.27589 0.27932 Eigenvalues --- 0.28049 0.33302 0.34938 0.36397 0.38834 Eigenvalues --- 0.44564 0.50309 0.53435 0.60294 0.75597 Eigenvalues --- 0.76460 Eigenvectors required to have negative eigenvalues: R6 R13 D1 D11 D4 1 0.73832 0.37117 0.17672 -0.17242 0.15798 D38 D12 D28 D39 D31 1 -0.15405 -0.14778 0.14505 -0.13800 0.12720 RFO step: Lambda0=3.073421444D-09 Lambda=-4.57661110D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00036111 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62395 -0.00002 0.00000 -0.00001 -0.00001 2.62394 R2 2.66841 0.00002 0.00000 0.00001 0.00001 2.66843 R3 2.05118 0.00000 0.00000 0.00000 0.00000 2.05118 R4 2.81292 -0.00001 0.00000 -0.00001 -0.00001 2.81291 R5 2.06274 -0.00001 0.00000 -0.00003 -0.00003 2.06271 R6 3.67329 -0.00001 0.00000 -0.00034 -0.00034 3.67295 R7 2.81184 0.00000 0.00000 0.00001 0.00001 2.81185 R8 2.53199 0.00000 0.00000 0.00000 0.00000 2.53199 R9 2.79268 0.00000 0.00000 0.00003 0.00003 2.79270 R10 2.53488 0.00000 0.00000 -0.00001 -0.00001 2.53487 R11 2.62299 -0.00002 0.00000 0.00001 0.00001 2.62300 R12 2.06304 0.00000 0.00000 0.00000 0.00000 2.06304 R13 4.35637 -0.00001 0.00000 -0.00041 -0.00041 4.35596 R14 2.06352 0.00000 0.00000 0.00000 0.00000 2.06352 R15 2.04313 0.00000 0.00000 0.00000 0.00000 2.04312 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.03955 0.00000 0.00000 0.00000 0.00000 2.03955 R18 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R19 2.70170 0.00000 0.00000 0.00001 0.00001 2.70171 R20 2.78078 -0.00004 0.00000 -0.00005 -0.00005 2.78073 A1 2.06052 0.00000 0.00000 0.00000 0.00000 2.06052 A2 2.11449 0.00000 0.00000 0.00000 0.00000 2.11449 A3 2.09727 0.00000 0.00000 -0.00001 -0.00001 2.09725 A4 2.08763 0.00000 0.00000 0.00006 0.00006 2.08770 A5 2.11554 0.00000 0.00000 0.00003 0.00003 2.11557 A6 1.70020 0.00000 0.00000 0.00007 0.00007 1.70026 A7 2.04567 0.00000 0.00000 0.00002 0.00002 2.04569 A8 1.58685 -0.00001 0.00000 -0.00011 -0.00011 1.58674 A9 1.66724 -0.00001 0.00000 -0.00036 -0.00036 1.66689 A10 2.01237 0.00000 0.00000 0.00001 0.00001 2.01237 A11 2.10576 0.00000 0.00000 0.00001 0.00001 2.10577 A12 2.16492 0.00000 0.00000 -0.00001 -0.00001 2.16491 A13 2.01073 0.00000 0.00000 -0.00001 -0.00001 2.01072 A14 2.15253 0.00000 0.00000 0.00001 0.00001 2.15254 A15 2.11991 0.00000 0.00000 0.00000 0.00000 2.11991 A16 2.09842 0.00000 0.00000 -0.00005 -0.00005 2.09838 A17 2.03308 0.00000 0.00000 0.00002 0.00002 2.03310 A18 1.58791 -0.00001 0.00000 0.00005 0.00005 1.58795 A19 2.09267 0.00000 0.00000 0.00002 0.00002 2.09269 A20 1.62481 0.00000 0.00000 0.00003 0.00003 1.62484 A21 1.82167 0.00000 0.00000 -0.00003 -0.00003 1.82164 A22 2.09103 0.00000 0.00000 -0.00002 -0.00002 2.09101 A23 2.08281 0.00000 0.00000 0.00000 0.00000 2.08281 A24 2.10141 0.00000 0.00000 0.00001 0.00001 2.10141 A25 2.15578 0.00000 0.00000 0.00000 0.00000 2.15578 A26 2.15454 0.00000 0.00000 0.00000 0.00000 2.15453 A27 1.97287 0.00000 0.00000 0.00000 0.00000 1.97287 A28 2.15391 0.00000 0.00000 0.00000 0.00000 2.15391 A29 2.15854 0.00000 0.00000 0.00000 0.00000 2.15853 A30 1.97067 0.00000 0.00000 0.00000 0.00000 1.97068 A31 1.80399 0.00000 0.00000 0.00001 0.00001 1.80399 A32 1.68401 0.00001 0.00000 0.00015 0.00015 1.68415 A33 2.24482 0.00000 0.00000 0.00004 0.00004 2.24487 A34 2.08087 0.00000 0.00000 -0.00009 -0.00009 2.08078 D1 -0.51196 0.00000 0.00000 0.00005 0.00005 -0.51191 D2 2.91594 -0.00001 0.00000 -0.00040 -0.00040 2.91554 D3 1.15155 0.00000 0.00000 -0.00003 -0.00003 1.15152 D4 2.78760 0.00001 0.00000 0.00015 0.00015 2.78776 D5 -0.06768 -0.00001 0.00000 -0.00030 -0.00030 -0.06798 D6 -1.83207 0.00000 0.00000 0.00007 0.00007 -1.83200 D7 0.00401 0.00000 0.00000 0.00005 0.00005 0.00406 D8 -3.00310 0.00000 0.00000 0.00014 0.00014 -3.00296 D9 2.98925 0.00000 0.00000 -0.00005 -0.00005 2.98920 D10 -0.01785 0.00000 0.00000 0.00004 0.00004 -0.01782 D11 0.53508 0.00000 0.00000 -0.00036 -0.00036 0.53472 D12 -2.58913 -0.00001 0.00000 -0.00050 -0.00050 -2.58963 D13 -2.88156 0.00001 0.00000 0.00008 0.00008 -2.88148 D14 0.27742 0.00001 0.00000 -0.00006 -0.00006 0.27736 D15 -1.19395 0.00000 0.00000 -0.00038 -0.00038 -1.19433 D16 1.96503 0.00000 0.00000 -0.00052 -0.00052 1.96451 D17 -0.89804 0.00000 0.00000 -0.00008 -0.00008 -0.89813 D18 1.19687 0.00000 0.00000 -0.00003 -0.00003 1.19684 D19 -3.03642 0.00000 0.00000 -0.00005 -0.00005 -3.03647 D20 -0.07365 0.00000 0.00000 0.00054 0.00054 -0.07311 D21 3.07304 0.00000 0.00000 0.00050 0.00050 3.07353 D22 3.04990 0.00000 0.00000 0.00068 0.00068 3.05058 D23 -0.08660 0.00000 0.00000 0.00064 0.00064 -0.08596 D24 3.11127 0.00000 0.00000 0.00011 0.00011 3.11138 D25 -0.02720 0.00000 0.00000 0.00010 0.00010 -0.02710 D26 -0.01136 0.00000 0.00000 -0.00004 -0.00004 -0.01140 D27 3.13336 0.00000 0.00000 -0.00005 -0.00005 3.13331 D28 -0.41229 0.00000 0.00000 -0.00045 -0.00045 -0.41274 D29 3.09181 -0.00001 0.00000 -0.00040 -0.00040 3.09141 D30 1.23104 -0.00001 0.00000 -0.00039 -0.00039 1.23065 D31 2.72432 0.00001 0.00000 -0.00041 -0.00041 2.72390 D32 -0.05477 0.00000 0.00000 -0.00037 -0.00037 -0.05513 D33 -1.91554 0.00000 0.00000 -0.00035 -0.00035 -1.91589 D34 3.12878 0.00000 0.00000 0.00004 0.00004 3.12882 D35 0.00046 0.00000 0.00000 0.00006 0.00006 0.00052 D36 -0.00741 0.00000 0.00000 0.00000 0.00000 -0.00741 D37 -3.13574 0.00000 0.00000 0.00002 0.00002 -3.13572 D38 0.46910 0.00000 0.00000 0.00015 0.00015 0.46924 D39 -2.80844 -0.00001 0.00000 0.00005 0.00005 -2.80838 D40 -3.04735 0.00000 0.00000 0.00010 0.00010 -3.04725 D41 -0.04170 0.00000 0.00000 0.00001 0.00001 -0.04170 D42 -1.15306 0.00001 0.00000 0.00008 0.00008 -1.15298 D43 1.85259 0.00000 0.00000 -0.00001 -0.00001 1.85258 D44 2.95033 0.00000 0.00000 -0.00016 -0.00016 2.95018 D45 -1.02429 0.00000 0.00000 -0.00004 -0.00004 -1.02433 D46 -1.23242 0.00000 0.00000 -0.00020 -0.00020 -1.23262 D47 1.07614 0.00000 0.00000 -0.00009 -0.00009 1.07606 D48 0.89606 0.00000 0.00000 -0.00018 -0.00018 0.89588 D49 -3.07856 0.00000 0.00000 -0.00007 -0.00007 -3.07863 D50 -0.11418 0.00000 0.00000 0.00010 0.00010 -0.11409 D51 1.85561 0.00001 0.00000 0.00026 0.00026 1.85587 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001365 0.001800 YES RMS Displacement 0.000361 0.001200 YES Predicted change in Energy=-2.134631D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3885 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4121 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0854 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4885 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0916 -DE/DX = 0.0 ! ! R6 R(2,17) 1.9438 -DE/DX = 0.0 ! ! R7 R(3,4) 1.488 -DE/DX = 0.0 ! ! R8 R(3,10) 1.3399 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4778 -DE/DX = 0.0 ! ! R10 R(4,11) 1.3414 -DE/DX = 0.0 ! ! R11 R(5,6) 1.388 -DE/DX = 0.0 ! ! R12 R(5,12) 1.0917 -DE/DX = 0.0 ! ! R13 R(5,15) 2.3053 -DE/DX = 0.0 ! ! R14 R(6,13) 1.092 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0812 -DE/DX = 0.0 ! ! R16 R(10,19) 1.0808 -DE/DX = 0.0 ! ! R17 R(11,14) 1.0793 -DE/DX = 0.0 ! ! R18 R(11,18) 1.0793 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4297 -DE/DX = 0.0 ! ! R20 R(15,17) 1.4715 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.0592 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.1512 -DE/DX = 0.0 ! ! A3 A(6,1,8) 120.1645 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.6126 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.2112 -DE/DX = 0.0 ! ! A6 A(1,2,17) 97.4141 -DE/DX = 0.0 ! ! A7 A(3,2,9) 117.2084 -DE/DX = 0.0 ! ! A8 A(3,2,17) 90.9198 -DE/DX = 0.0 ! ! A9 A(9,2,17) 95.526 -DE/DX = 0.0 ! ! A10 A(2,3,4) 115.3001 -DE/DX = 0.0 ! ! A11 A(2,3,10) 120.651 -DE/DX = 0.0 ! ! A12 A(4,3,10) 124.0408 -DE/DX = 0.0 ! ! A13 A(3,4,5) 115.2063 -DE/DX = 0.0 ! ! A14 A(3,4,11) 123.331 -DE/DX = 0.0 ! ! A15 A(5,4,11) 121.462 -DE/DX = 0.0 ! ! A16 A(4,5,6) 120.2308 -DE/DX = 0.0 ! ! A17 A(4,5,12) 116.4869 -DE/DX = 0.0 ! ! A18 A(4,5,15) 90.9804 -DE/DX = 0.0 ! ! A19 A(6,5,12) 119.9012 -DE/DX = 0.0 ! ! A20 A(6,5,15) 93.0949 -DE/DX = 0.0 ! ! A21 A(12,5,15) 104.374 -DE/DX = 0.0 ! ! A22 A(1,6,5) 119.8072 -DE/DX = 0.0 ! ! A23 A(1,6,13) 119.3363 -DE/DX = 0.0 ! ! A24 A(5,6,13) 120.4017 -DE/DX = 0.0 ! ! A25 A(3,10,7) 123.5168 -DE/DX = 0.0 ! ! A26 A(3,10,19) 123.4459 -DE/DX = 0.0 ! ! A27 A(7,10,19) 113.0371 -DE/DX = 0.0 ! ! A28 A(4,11,14) 123.4099 -DE/DX = 0.0 ! ! A29 A(4,11,18) 123.675 -DE/DX = 0.0 ! ! A30 A(14,11,18) 112.9112 -DE/DX = 0.0 ! ! A31 A(5,15,16) 103.361 -DE/DX = 0.0 ! ! A32 A(5,15,17) 96.4866 -DE/DX = 0.0 ! ! A33 A(16,15,17) 128.6189 -DE/DX = 0.0 ! ! A34 A(2,17,15) 119.225 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -29.3331 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 167.0712 -DE/DX = 0.0 ! ! D3 D(6,1,2,17) 65.9791 -DE/DX = 0.0 ! ! D4 D(8,1,2,3) 159.7178 -DE/DX = 0.0 ! ! D5 D(8,1,2,9) -3.8779 -DE/DX = 0.0 ! ! D6 D(8,1,2,17) -104.97 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.2297 -DE/DX = 0.0 ! ! D8 D(2,1,6,13) -172.0647 -DE/DX = 0.0 ! ! D9 D(8,1,6,5) 171.2715 -DE/DX = 0.0 ! ! D10 D(8,1,6,13) -1.023 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 30.6578 -DE/DX = 0.0 ! ! D12 D(1,2,3,10) -148.3462 -DE/DX = 0.0 ! ! D13 D(9,2,3,4) -165.101 -DE/DX = 0.0 ! ! D14 D(9,2,3,10) 15.895 -DE/DX = 0.0 ! ! D15 D(17,2,3,4) -68.4081 -DE/DX = 0.0 ! ! D16 D(17,2,3,10) 112.5879 -DE/DX = 0.0 ! ! D17 D(1,2,17,15) -51.4541 -DE/DX = 0.0 ! ! D18 D(3,2,17,15) 68.5759 -DE/DX = 0.0 ! ! D19 D(9,2,17,15) -173.974 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) -4.2197 -DE/DX = 0.0 ! ! D21 D(2,3,4,11) 176.072 -DE/DX = 0.0 ! ! D22 D(10,3,4,5) 174.7463 -DE/DX = 0.0 ! ! D23 D(10,3,4,11) -4.962 -DE/DX = 0.0 ! ! D24 D(2,3,10,7) 178.2626 -DE/DX = 0.0 ! ! D25 D(2,3,10,19) -1.5586 -DE/DX = 0.0 ! ! D26 D(4,3,10,7) -0.6507 -DE/DX = 0.0 ! ! D27 D(4,3,10,19) 179.5281 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) -23.6225 -DE/DX = 0.0 ! ! D29 D(3,4,5,12) 177.1479 -DE/DX = 0.0 ! ! D30 D(3,4,5,15) 70.5334 -DE/DX = 0.0 ! ! D31 D(11,4,5,6) 156.0918 -DE/DX = 0.0 ! ! D32 D(11,4,5,12) -3.1378 -DE/DX = 0.0 ! ! D33 D(11,4,5,15) -109.7523 -DE/DX = 0.0 ! ! D34 D(3,4,11,14) 179.266 -DE/DX = 0.0 ! ! D35 D(3,4,11,18) 0.0261 -DE/DX = 0.0 ! ! D36 D(5,4,11,14) -0.4246 -DE/DX = 0.0 ! ! D37 D(5,4,11,18) -179.6645 -DE/DX = 0.0 ! ! D38 D(4,5,6,1) 26.8772 -DE/DX = 0.0 ! ! D39 D(4,5,6,13) -160.9116 -DE/DX = 0.0 ! ! D40 D(12,5,6,1) -174.6005 -DE/DX = 0.0 ! ! D41 D(12,5,6,13) -2.3893 -DE/DX = 0.0 ! ! D42 D(15,5,6,1) -66.0656 -DE/DX = 0.0 ! ! D43 D(15,5,6,13) 106.1455 -DE/DX = 0.0 ! ! D44 D(4,5,15,16) 169.0415 -DE/DX = 0.0 ! ! D45 D(4,5,15,17) -58.6875 -DE/DX = 0.0 ! ! D46 D(6,5,15,16) -70.6126 -DE/DX = 0.0 ! ! D47 D(6,5,15,17) 61.6584 -DE/DX = 0.0 ! ! D48 D(12,5,15,16) 51.3404 -DE/DX = 0.0 ! ! D49 D(12,5,15,17) -176.3886 -DE/DX = 0.0 ! ! D50 D(5,15,17,2) -6.5423 -DE/DX = 0.0 ! ! D51 D(16,15,17,2) 106.3186 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.014911 0.219693 -0.027496 2 6 0 -0.791410 0.350689 -1.150311 3 6 0 -1.628766 1.570121 -1.316318 4 6 0 -1.069153 2.812107 -0.717715 5 6 0 0.188336 2.635205 0.038183 6 6 0 0.514005 1.396346 0.572769 7 1 0 -3.465418 2.357598 -2.071701 8 1 0 0.375719 -0.752097 0.294398 9 1 0 -1.033685 -0.510118 -1.776253 10 6 0 -2.808286 1.507875 -1.948860 11 6 0 -1.650549 4.014984 -0.837787 12 1 0 0.642959 3.540281 0.445610 13 1 0 1.252205 1.316781 1.373470 14 1 0 -1.251845 4.914657 -0.394530 15 16 0 1.351396 2.238725 -1.912323 16 8 0 2.718523 2.281075 -1.496204 17 8 0 0.558718 1.077016 -2.345322 18 1 0 -2.570476 4.183956 -1.376368 19 1 0 -3.202326 0.601677 -2.386735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388534 0.000000 3 C 2.487246 1.488535 0.000000 4 C 2.893477 2.514530 1.487960 0.000000 5 C 2.422620 2.755255 2.504184 1.477821 0.000000 6 C 1.412064 2.401356 2.861873 2.485180 1.388025 7 H 4.567505 3.467991 2.136355 2.789613 4.228308 8 H 1.085437 2.159979 3.464832 3.976881 3.402142 9 H 2.165717 1.091554 2.212025 3.486967 3.831262 10 C 3.649862 2.458567 1.339870 2.498264 3.768150 11 C 4.223098 3.776619 2.491350 1.341399 2.460205 12 H 3.412415 3.844200 3.485206 2.194286 1.091715 13 H 2.167303 3.388091 3.949574 3.463778 2.157093 14 H 4.876687 4.648980 3.489655 2.135074 2.730799 15 S 3.068429 2.955835 3.111851 2.759514 2.305294 16 O 3.703501 4.020654 4.408712 3.903144 2.980202 17 O 2.530424 1.943823 2.467202 2.882639 2.871625 18 H 4.921286 4.232034 2.778949 2.137700 3.465635 19 H 4.007809 2.721077 2.135361 3.496006 4.638109 6 7 8 9 10 6 C 0.000000 7 H 4.873708 0.000000 8 H 2.170811 5.479321 0.000000 9 H 3.398214 3.771526 2.516460 0.000000 10 C 4.172370 1.081176 4.503062 2.692823 0.000000 11 C 3.678617 2.750130 5.302138 4.662380 2.976648 12 H 2.151570 4.961285 4.303346 4.914625 4.666396 13 H 1.091967 5.933672 2.492564 4.299256 5.249951 14 H 4.053690 3.775097 5.935966 5.602226 4.055196 15 S 2.754362 4.820915 3.842731 3.641877 4.223556 16 O 3.150127 6.211133 4.230262 4.684896 5.598960 17 O 2.935852 4.231835 3.216717 2.319177 3.417533 18 H 4.591724 2.149416 5.986330 4.955397 2.746945 19 H 4.816771 1.803253 4.671572 2.512326 1.080831 11 12 13 14 15 11 C 0.000000 12 H 2.670699 0.000000 13 H 4.538275 2.485167 0.000000 14 H 1.079284 2.486972 4.726606 0.000000 15 S 3.649848 2.784919 3.414126 4.030034 0.000000 16 O 4.746446 3.108731 3.363775 4.890119 1.429680 17 O 3.973056 3.723448 3.790491 4.670248 1.471528 18 H 1.079299 3.749679 5.513183 1.799089 4.410470 19 H 4.056835 5.607476 5.873105 5.135665 4.862240 16 17 18 19 16 O 0.000000 17 O 2.614482 0.000000 18 H 5.622173 4.514842 0.000000 19 H 6.218511 3.791189 3.775287 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 0.121145 -1.599232 1.185377 2 6 0 -0.679980 -1.554011 0.052160 3 6 0 -1.560194 -0.376241 -0.179828 4 6 0 -1.051691 0.913780 0.359887 5 6 0 0.205055 0.821344 1.131898 6 6 0 0.571561 -0.376584 1.729605 7 1 0 -3.418150 0.304110 -0.985517 8 1 0 0.514732 -2.539824 1.557600 9 1 0 -0.885162 -2.453148 -0.531744 10 6 0 -2.731267 -0.513492 -0.816225 11 6 0 -1.675903 2.086810 0.176280 12 1 0 0.622642 1.761739 1.496754 13 1 0 1.305431 -0.388945 2.538106 14 1 0 -1.314298 3.021509 0.576824 15 16 0 1.398266 0.372301 -0.788776 16 8 0 2.759365 0.485952 -0.366306 17 8 0 0.652519 -0.838060 -1.168621 18 1 0 -2.596862 2.194627 -0.376075 19 1 0 -3.088017 -1.454263 -1.211037 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5589037 0.9421714 0.8589143 ********************************************************************** 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 -- -1.17072 -1.10935 -1.07008 -1.01843 -0.99498 Alpha occ. eigenvalues -- -0.90239 -0.85085 -0.77491 -0.74983 -0.71956 Alpha occ. eigenvalues -- -0.63635 -0.61212 -0.60350 -0.58614 -0.54764 Alpha occ. eigenvalues -- -0.54385 -0.52822 -0.52117 -0.51493 -0.49412 Alpha occ. eigenvalues -- -0.47359 -0.45718 -0.44427 -0.43759 -0.42663 Alpha occ. eigenvalues -- -0.40588 -0.37555 -0.35054 -0.31415 Alpha virt. eigenvalues -- -0.03286 -0.01503 0.01498 0.02437 0.04754 Alpha virt. eigenvalues -- 0.07910 0.09706 0.13079 0.13466 0.14825 Alpha virt. eigenvalues -- 0.16325 0.16934 0.18462 0.19321 0.20273 Alpha virt. eigenvalues -- 0.20750 0.20905 0.21114 0.21598 0.21940 Alpha virt. eigenvalues -- 0.22192 0.22623 0.23368 0.26995 0.28008 Alpha virt. eigenvalues -- 0.28577 0.29137 0.32244 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17072 -1.10935 -1.07008 -1.01843 -0.99498 1 1 C 1S 0.10116 -0.27320 -0.14396 0.35315 0.16286 2 1PX 0.00172 0.03621 0.02180 0.02675 -0.07560 3 1PY 0.04796 -0.09261 -0.04752 0.08848 -0.04911 4 1PZ -0.02351 0.05755 0.00836 0.00742 -0.09756 5 2 C 1S 0.08917 -0.31024 -0.14155 0.10937 0.37104 6 1PX 0.02672 -0.01368 0.03192 0.12447 -0.05115 7 1PY 0.03923 -0.09044 -0.02801 -0.04176 0.01022 8 1PZ 0.01723 -0.04578 -0.04841 0.11695 -0.00381 9 3 C 1S 0.07711 -0.33128 -0.20273 -0.31855 0.28880 10 1PX 0.03656 -0.05968 0.00521 0.13757 -0.07039 11 1PY 0.00482 -0.00398 -0.01200 -0.09004 -0.19269 12 1PZ 0.01453 -0.03320 -0.02213 0.06766 -0.07202 13 4 C 1S 0.09584 -0.31225 -0.20561 -0.29257 -0.33516 14 1PX 0.03569 -0.02282 0.00696 0.14010 -0.05906 15 1PY -0.02631 0.06635 0.01799 -0.06314 -0.17926 16 1PZ 0.00353 -0.00079 -0.00963 0.08623 -0.06572 17 5 C 1S 0.14394 -0.26350 -0.17414 0.14104 -0.34809 18 1PX 0.01457 0.06249 0.03113 0.09303 0.05649 19 1PY -0.04758 0.08562 0.03547 -0.13509 -0.03349 20 1PZ -0.03497 0.02219 -0.00338 0.08526 0.01380 21 6 C 1S 0.13040 -0.26556 -0.16738 0.38710 -0.13410 22 1PX -0.01131 0.06620 0.03449 -0.02425 0.00239 23 1PY 0.01381 0.00089 -0.01110 -0.04452 -0.13034 24 1PZ -0.05630 0.08343 0.03584 -0.05447 0.00738 25 7 H 1S 0.00557 -0.05136 -0.04642 -0.15120 0.08969 26 8 H 1S 0.02614 -0.07597 -0.04268 0.13015 0.06584 27 9 H 1S 0.02155 -0.09746 -0.04474 0.02228 0.17204 28 10 C 1S 0.01830 -0.14988 -0.12292 -0.34717 0.30613 29 1PX 0.01549 -0.07825 -0.04870 -0.08866 0.09073 30 1PY 0.00214 -0.00970 -0.00982 -0.04353 -0.04507 31 1PZ 0.00750 -0.04282 -0.03229 -0.05182 0.03909 32 11 C 1S 0.02723 -0.13593 -0.11828 -0.31358 -0.33671 33 1PX 0.01404 -0.03614 -0.02336 -0.02105 -0.08531 34 1PY -0.01845 0.07564 0.05401 0.10387 0.07292 35 1PZ 0.00298 -0.00849 -0.00911 0.00721 -0.03918 36 12 H 1S 0.04676 -0.07393 -0.06395 0.03667 -0.16197 37 13 H 1S 0.03841 -0.07351 -0.05422 0.14774 -0.05683 38 14 H 1S 0.00968 -0.04320 -0.04040 -0.10478 -0.14794 39 15 S 1S 0.60944 0.10603 0.10010 -0.04457 -0.02016 40 1PX 0.12724 0.26897 -0.26947 -0.00177 0.05258 41 1PY -0.16400 0.07761 -0.24152 0.01685 -0.02020 42 1PZ 0.06216 0.02626 -0.14694 0.04497 -0.02513 43 1D 0 -0.04555 -0.01297 -0.01205 0.00823 -0.00665 44 1D+1 0.04301 0.02580 -0.00205 -0.00744 0.00662 45 1D-1 0.02214 -0.00054 0.02337 -0.00652 -0.00420 46 1D+2 0.03784 0.04196 -0.05623 -0.00152 0.00711 47 1D-2 0.05136 -0.00482 0.04216 -0.00733 0.00320 48 16 O 1S 0.46289 0.40667 -0.38591 -0.02771 0.07622 49 1PX -0.25087 -0.14044 0.09901 0.01001 -0.00908 50 1PY -0.04840 -0.00701 -0.02100 0.00248 -0.00683 51 1PZ -0.07120 -0.05443 0.01869 0.01520 -0.01370 52 17 O 1S 0.38046 -0.21636 0.61735 -0.07582 0.03560 53 1PX 0.12133 0.03934 0.10599 -0.01917 -0.03746 54 1PY 0.16571 -0.03561 0.17023 -0.03689 -0.03336 55 1PZ 0.08658 -0.05817 0.03308 0.02401 0.02378 56 18 H 1S 0.00720 -0.04806 -0.04420 -0.14005 -0.10424 57 19 H 1S 0.00529 -0.04993 -0.04146 -0.11960 0.14043 6 7 8 9 10 O O O O O Eigenvalues -- -0.90239 -0.85085 -0.77491 -0.74983 -0.71956 1 1 C 1S -0.25402 0.31614 -0.10315 0.12716 -0.23289 2 1PX 0.10200 0.13682 -0.08783 -0.03479 -0.00721 3 1PY 0.12104 0.02030 -0.09782 -0.09376 0.15079 4 1PZ 0.15143 0.15805 -0.14995 -0.04461 0.01545 5 2 C 1S -0.33721 -0.19081 0.25702 0.01055 0.12451 6 1PX -0.09976 0.10035 -0.00884 0.02730 -0.19030 7 1PY 0.07616 -0.08595 -0.18245 -0.07815 0.11428 8 1PZ -0.08850 0.09581 -0.09868 0.12706 -0.14075 9 3 C 1S 0.11430 -0.15253 -0.23522 -0.09440 0.19072 10 1PX -0.19113 -0.21738 -0.07351 -0.05181 0.08652 11 1PY 0.01456 0.05186 -0.27494 -0.00478 -0.16361 12 1PZ -0.09942 -0.09081 -0.11068 -0.01134 -0.00716 13 4 C 1S -0.13667 -0.13257 -0.22259 -0.01151 -0.20529 14 1PX 0.08541 -0.19017 0.12514 0.08290 -0.15201 15 1PY -0.14359 0.18833 0.25547 0.04211 -0.01511 16 1PZ 0.03767 -0.06498 0.12054 0.01199 -0.10750 17 5 C 1S 0.27441 -0.24973 0.27641 0.03119 -0.13710 18 1PX 0.11081 0.08292 0.11751 0.00702 0.19283 19 1PY -0.09743 -0.06293 0.14261 0.07563 -0.14528 20 1PZ 0.10494 0.08878 0.10148 -0.12668 0.12193 21 6 C 1S 0.29104 0.27477 -0.05398 -0.15722 0.20196 22 1PX 0.03890 0.05559 0.02953 -0.02266 0.10863 23 1PY 0.18126 -0.22792 0.22439 -0.04581 0.08963 24 1PZ 0.02164 0.06779 -0.00045 -0.07957 0.08447 25 7 H 1S 0.15701 0.17642 0.08391 0.07618 -0.19598 26 8 H 1S -0.12287 0.19089 -0.04569 0.08855 -0.18388 27 9 H 1S -0.14888 -0.08231 0.24117 -0.00361 0.06489 28 10 C 1S 0.36803 0.26025 0.17631 0.10769 -0.22134 29 1PX 0.01915 -0.08249 -0.11028 -0.07720 0.20035 30 1PY 0.00186 0.03999 -0.12429 -0.01259 -0.03579 31 1PZ 0.01033 -0.03099 -0.08885 -0.03638 0.08839 32 11 C 1S -0.31823 0.32236 0.18886 -0.03285 0.23912 33 1PX -0.02455 -0.07421 0.01272 0.03137 -0.14359 34 1PY 0.02427 0.04533 0.17895 0.01048 0.16599 35 1PZ -0.00797 -0.03196 0.03875 0.00530 -0.06511 36 12 H 1S 0.11843 -0.10621 0.24490 0.03021 -0.06847 37 13 H 1S 0.15104 0.17470 -0.01383 -0.11604 0.17402 38 14 H 1S -0.14100 0.15071 0.19035 -0.00359 0.15955 39 15 S 1S 0.03617 -0.02962 -0.05041 0.48309 0.18336 40 1PX -0.03569 0.03715 0.00152 -0.07594 -0.00603 41 1PY 0.00524 -0.05079 0.02049 0.04412 0.00632 42 1PZ 0.02390 -0.05017 0.04848 0.00851 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0.96209 25 7 H 1S 0.83967 26 8 H 1S 0.82742 27 9 H 1S 0.85488 28 10 C 1S 1.12360 29 1PX 1.03872 30 1PY 1.14751 31 1PZ 1.01776 32 11 C 1S 1.12079 33 1PX 1.11314 34 1PY 1.06562 35 1PZ 1.10124 36 12 H 1S 0.82860 37 13 H 1S 0.85344 38 14 H 1S 0.83868 39 15 S 1S 1.87622 40 1PX 0.78375 41 1PY 0.86212 42 1PZ 0.82468 43 1D 0 0.05993 44 1D+1 0.09242 45 1D-1 0.03759 46 1D+2 0.10780 47 1D-2 0.16562 48 16 O 1S 1.87575 49 1PX 1.44267 50 1PY 1.66686 51 1PZ 1.64338 52 17 O 1S 1.88901 53 1PX 1.56515 54 1PY 1.57748 55 1PZ 1.59253 56 18 H 1S 0.83810 57 19 H 1S 0.84181 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.353748 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.877131 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.008084 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.900548 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.349684 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.996840 7 H 0.000000 0.000000 0.000000 0.000000 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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 0.853443 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.838676 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.810146 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.628662 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.624173 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838103 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 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.841810 Mulliken charges: 1 1 C -0.353748 2 C 0.122869 3 C -0.008084 4 C 0.099452 5 C -0.349684 6 C 0.003160 7 H 0.160334 8 H 0.172578 9 H 0.145121 10 C -0.327592 11 C -0.400796 12 H 0.171403 13 H 0.146557 14 H 0.161324 15 S 1.189854 16 O -0.628662 17 O -0.624173 18 H 0.161897 19 H 0.158190 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.181170 2 C 0.267990 3 C -0.008084 4 C 0.099452 5 C -0.178280 6 C 0.149717 10 C -0.009068 11 C -0.077575 15 S 1.189854 16 O -0.628662 17 O -0.624173 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4726 Y= 0.3402 Z= 0.0814 Tot= 2.4972 N-N= 3.477592832624D+02 E-N=-6.237467107755D+02 KE=-3.448995535605D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.170720 -0.927971 2 O -1.109351 -1.039711 3 O -1.070075 -0.910517 4 O -1.018425 -1.022802 5 O -0.994981 -1.003381 6 O -0.902389 -0.909153 7 O -0.850846 -0.862410 8 O -0.774912 -0.775790 9 O -0.749828 -0.639414 10 O -0.719563 -0.713620 11 O -0.636348 -0.628318 12 O -0.612116 -0.580065 13 O -0.603498 -0.608304 14 O -0.586139 -0.493913 15 O -0.547641 -0.401825 16 O -0.543850 -0.468420 17 O -0.528218 -0.520672 18 O -0.521173 -0.435089 19 O -0.514934 -0.520539 20 O -0.494116 -0.478177 21 O -0.473594 -0.384982 22 O -0.457181 -0.441296 23 O -0.444274 -0.383640 24 O -0.437590 -0.394400 25 O -0.426627 -0.333280 26 O -0.405884 -0.387291 27 O -0.375553 -0.363670 28 O -0.350537 -0.278865 29 O -0.314145 -0.337463 30 V -0.032865 -0.297200 31 V -0.015029 -0.161480 32 V 0.014976 -0.156398 33 V 0.024366 -0.268624 34 V 0.047543 -0.207698 35 V 0.079100 -0.202436 36 V 0.097061 -0.080046 37 V 0.130786 -0.220402 38 V 0.134657 -0.223538 39 V 0.148253 -0.239201 40 V 0.163247 -0.183416 41 V 0.169340 -0.213334 42 V 0.184624 -0.243103 43 V 0.193211 -0.210234 44 V 0.202728 -0.185526 45 V 0.207500 -0.241332 46 V 0.209045 -0.240901 47 V 0.211135 -0.227791 48 V 0.215975 -0.239464 49 V 0.219403 -0.240657 50 V 0.221918 -0.234869 51 V 0.226233 -0.247094 52 V 0.233682 -0.249050 53 V 0.269947 -0.070476 54 V 0.280082 -0.125982 55 V 0.285767 -0.105895 56 V 0.291373 -0.109247 57 V 0.322441 -0.042683 Total kinetic energy from orbitals=-3.448995535605D+01 1|1| IMPERIAL COLLEGE-CHWS-263|FTS|RPM6|ZDO|C8H8O2S1|PTH115|08-Feb-201 8|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=gri d=ultrafine pop=full gfprint||Title Card Required||0,1|C,0.0149107894, 0.219693196,-0.027495738|C,-0.7914097105,0.3506890493,-1.1503106004|C, -1.6287661725,1.5701205431,-1.3163183572|C,-1.0691534406,2.8121070763, -0.7177145055|C,0.1883357535,2.6352050855,0.0381832544|C,0.5140046551, 1.3963461732,0.5727694682|H,-3.4654176762,2.3575984562,-2.071700522|H, 0.3757194087,-0.7520967635,0.2943982302|H,-1.0336852837,-0.5101181667, -1.7762526175|C,-2.8082857933,1.5078751339,-1.9488603251|C,-1.65054886 75,4.014983884,-0.8377874961|H,0.6429594042,3.5402806982,0.4456098705| H,1.2522051033,1.3167808788,1.3734698039|H,-1.2518448238,4.9146573965, -0.394529838|S,1.3513958345,2.2387253416,-1.9123231225|O,2.7185232835, 2.2810745171,-1.496204184|O,0.5587179279,1.0770164806,-2.345321778|H,- 2.5704761317,4.1839556531,-1.3763680381|H,-3.2023264502,0.601677167,-2 .3867345046||Version=EM64W-G09RevD.01|State=1-A|HF=0.0064406|RMSD=4.51 9e-009|RMSF=1.305e-005|Dipole=-0.9669261,0.1677786,0.0467771|PG=C01 [X (C8H8O2S1)]||@ CONTRAIWISE...CONTINUED TWEEDLEDEE, IF IT WAS SO, IT MIGHT BE, AND IF IT WERE SO, IT WOULD BE..... BUT AS IT ISN'T, IT AIN'T.... THAT'S LOGIC..... ALICE THROUGH THE LOOKING GLASS Job cpu time: 0 days 0 hours 3 minutes 32.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 08 14:13:14 2018. 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: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-alt-endo-ts-pm6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0149107894,0.219693196,-0.027495738 C,0,-0.7914097105,0.3506890493,-1.1503106004 C,0,-1.6287661725,1.5701205431,-1.3163183572 C,0,-1.0691534406,2.8121070763,-0.7177145055 C,0,0.1883357535,2.6352050855,0.0381832544 C,0,0.5140046551,1.3963461732,0.5727694682 H,0,-3.4654176762,2.3575984562,-2.071700522 H,0,0.3757194087,-0.7520967635,0.2943982302 H,0,-1.0336852837,-0.5101181667,-1.7762526175 C,0,-2.8082857933,1.5078751339,-1.9488603251 C,0,-1.6505488675,4.014983884,-0.8377874961 H,0,0.6429594042,3.5402806982,0.4456098705 H,0,1.2522051033,1.3167808788,1.3734698039 H,0,-1.2518448238,4.9146573965,-0.394529838 S,0,1.3513958345,2.2387253416,-1.9123231225 O,0,2.7185232835,2.2810745171,-1.496204184 O,0,0.5587179279,1.0770164806,-2.345321778 H,0,-2.5704761317,4.1839556531,-1.3763680381 H,0,-3.2023264502,0.601677167,-2.3867345046 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3885 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4121 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0854 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4885 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0916 calculate D2E/DX2 analytically ! ! R6 R(2,17) 1.9438 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.488 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.3399 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.4778 calculate D2E/DX2 analytically ! ! R10 R(4,11) 1.3414 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.388 calculate D2E/DX2 analytically ! ! R12 R(5,12) 1.0917 calculate D2E/DX2 analytically ! ! R13 R(5,15) 2.3053 calculate D2E/DX2 analytically ! ! R14 R(6,13) 1.092 calculate D2E/DX2 analytically ! ! R15 R(7,10) 1.0812 calculate D2E/DX2 analytically ! ! R16 R(10,19) 1.0808 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.0793 calculate D2E/DX2 analytically ! ! R18 R(11,18) 1.0793 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4297 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.4715 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.0592 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.1512 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 120.1645 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 119.6126 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.2112 calculate D2E/DX2 analytically ! ! A6 A(1,2,17) 97.4141 calculate D2E/DX2 analytically ! ! A7 A(3,2,9) 117.2084 calculate D2E/DX2 analytically ! ! A8 A(3,2,17) 90.9198 calculate D2E/DX2 analytically ! ! A9 A(9,2,17) 95.526 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 115.3001 calculate D2E/DX2 analytically ! ! A11 A(2,3,10) 120.651 calculate D2E/DX2 analytically ! ! A12 A(4,3,10) 124.0408 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 115.2063 calculate D2E/DX2 analytically ! ! A14 A(3,4,11) 123.331 calculate D2E/DX2 analytically ! ! A15 A(5,4,11) 121.462 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 120.2308 calculate D2E/DX2 analytically ! ! A17 A(4,5,12) 116.4869 calculate D2E/DX2 analytically ! ! A18 A(4,5,15) 90.9804 calculate D2E/DX2 analytically ! ! A19 A(6,5,12) 119.9012 calculate D2E/DX2 analytically ! ! A20 A(6,5,15) 93.0949 calculate D2E/DX2 analytically ! ! A21 A(12,5,15) 104.374 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 119.8072 calculate D2E/DX2 analytically ! ! A23 A(1,6,13) 119.3363 calculate D2E/DX2 analytically ! ! A24 A(5,6,13) 120.4017 calculate D2E/DX2 analytically ! ! A25 A(3,10,7) 123.5168 calculate D2E/DX2 analytically ! ! A26 A(3,10,19) 123.4459 calculate D2E/DX2 analytically ! ! A27 A(7,10,19) 113.0371 calculate D2E/DX2 analytically ! ! A28 A(4,11,14) 123.4099 calculate D2E/DX2 analytically ! ! A29 A(4,11,18) 123.675 calculate D2E/DX2 analytically ! ! A30 A(14,11,18) 112.9112 calculate D2E/DX2 analytically ! ! A31 A(5,15,16) 103.361 calculate D2E/DX2 analytically ! ! A32 A(5,15,17) 96.4866 calculate D2E/DX2 analytically ! ! A33 A(16,15,17) 128.6189 calculate D2E/DX2 analytically ! ! A34 A(2,17,15) 119.225 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -29.3331 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 167.0712 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,17) 65.9791 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,3) 159.7178 calculate D2E/DX2 analytically ! ! D5 D(8,1,2,9) -3.8779 calculate D2E/DX2 analytically ! ! D6 D(8,1,2,17) -104.97 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.2297 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,13) -172.0647 calculate D2E/DX2 analytically ! ! D9 D(8,1,6,5) 171.2715 calculate D2E/DX2 analytically ! ! D10 D(8,1,6,13) -1.023 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) 30.6578 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,10) -148.3462 calculate D2E/DX2 analytically ! ! D13 D(9,2,3,4) -165.101 calculate D2E/DX2 analytically ! ! D14 D(9,2,3,10) 15.895 calculate D2E/DX2 analytically ! ! D15 D(17,2,3,4) -68.4081 calculate D2E/DX2 analytically ! ! D16 D(17,2,3,10) 112.5879 calculate D2E/DX2 analytically ! ! D17 D(1,2,17,15) -51.4541 calculate D2E/DX2 analytically ! ! D18 D(3,2,17,15) 68.5759 calculate D2E/DX2 analytically ! ! D19 D(9,2,17,15) -173.974 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,5) -4.2197 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,11) 176.072 calculate D2E/DX2 analytically ! ! D22 D(10,3,4,5) 174.7463 calculate D2E/DX2 analytically ! ! D23 D(10,3,4,11) -4.962 calculate D2E/DX2 analytically ! ! D24 D(2,3,10,7) 178.2626 calculate D2E/DX2 analytically ! ! D25 D(2,3,10,19) -1.5586 calculate D2E/DX2 analytically ! ! D26 D(4,3,10,7) -0.6507 calculate D2E/DX2 analytically ! ! D27 D(4,3,10,19) 179.5281 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,6) -23.6225 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,12) 177.1479 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,15) 70.5334 calculate D2E/DX2 analytically ! ! D31 D(11,4,5,6) 156.0918 calculate D2E/DX2 analytically ! ! D32 D(11,4,5,12) -3.1378 calculate D2E/DX2 analytically ! ! D33 D(11,4,5,15) -109.7523 calculate D2E/DX2 analytically ! ! D34 D(3,4,11,14) 179.266 calculate D2E/DX2 analytically ! ! D35 D(3,4,11,18) 0.0261 calculate D2E/DX2 analytically ! ! D36 D(5,4,11,14) -0.4246 calculate D2E/DX2 analytically ! ! D37 D(5,4,11,18) -179.6645 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,1) 26.8772 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,13) -160.9116 calculate D2E/DX2 analytically ! ! D40 D(12,5,6,1) -174.6005 calculate D2E/DX2 analytically ! ! D41 D(12,5,6,13) -2.3893 calculate D2E/DX2 analytically ! ! D42 D(15,5,6,1) -66.0656 calculate D2E/DX2 analytically ! ! D43 D(15,5,6,13) 106.1455 calculate D2E/DX2 analytically ! ! D44 D(4,5,15,16) 169.0415 calculate D2E/DX2 analytically ! ! D45 D(4,5,15,17) -58.6875 calculate D2E/DX2 analytically ! ! D46 D(6,5,15,16) -70.6126 calculate D2E/DX2 analytically ! ! D47 D(6,5,15,17) 61.6584 calculate D2E/DX2 analytically ! ! D48 D(12,5,15,16) 51.3404 calculate D2E/DX2 analytically ! ! D49 D(12,5,15,17) -176.3886 calculate D2E/DX2 analytically ! ! D50 D(5,15,17,2) -6.5423 calculate D2E/DX2 analytically ! ! D51 D(16,15,17,2) 106.3186 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.014911 0.219693 -0.027496 2 6 0 -0.791410 0.350689 -1.150311 3 6 0 -1.628766 1.570121 -1.316318 4 6 0 -1.069153 2.812107 -0.717715 5 6 0 0.188336 2.635205 0.038183 6 6 0 0.514005 1.396346 0.572769 7 1 0 -3.465418 2.357598 -2.071701 8 1 0 0.375719 -0.752097 0.294398 9 1 0 -1.033685 -0.510118 -1.776253 10 6 0 -2.808286 1.507875 -1.948860 11 6 0 -1.650549 4.014984 -0.837787 12 1 0 0.642959 3.540281 0.445610 13 1 0 1.252205 1.316781 1.373470 14 1 0 -1.251845 4.914657 -0.394530 15 16 0 1.351396 2.238725 -1.912323 16 8 0 2.718523 2.281075 -1.496204 17 8 0 0.558718 1.077016 -2.345322 18 1 0 -2.570476 4.183956 -1.376368 19 1 0 -3.202326 0.601677 -2.386735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388534 0.000000 3 C 2.487246 1.488535 0.000000 4 C 2.893477 2.514530 1.487960 0.000000 5 C 2.422620 2.755255 2.504184 1.477821 0.000000 6 C 1.412064 2.401356 2.861873 2.485180 1.388025 7 H 4.567505 3.467991 2.136355 2.789613 4.228308 8 H 1.085437 2.159979 3.464832 3.976881 3.402142 9 H 2.165717 1.091554 2.212025 3.486967 3.831262 10 C 3.649862 2.458567 1.339870 2.498264 3.768150 11 C 4.223098 3.776619 2.491350 1.341399 2.460205 12 H 3.412415 3.844200 3.485206 2.194286 1.091715 13 H 2.167303 3.388091 3.949574 3.463778 2.157093 14 H 4.876687 4.648980 3.489655 2.135074 2.730799 15 S 3.068429 2.955835 3.111851 2.759514 2.305294 16 O 3.703501 4.020654 4.408712 3.903144 2.980202 17 O 2.530424 1.943823 2.467202 2.882639 2.871625 18 H 4.921286 4.232034 2.778949 2.137700 3.465635 19 H 4.007809 2.721077 2.135361 3.496006 4.638109 6 7 8 9 10 6 C 0.000000 7 H 4.873708 0.000000 8 H 2.170811 5.479321 0.000000 9 H 3.398214 3.771526 2.516460 0.000000 10 C 4.172370 1.081176 4.503062 2.692823 0.000000 11 C 3.678617 2.750130 5.302138 4.662380 2.976648 12 H 2.151570 4.961285 4.303346 4.914625 4.666396 13 H 1.091967 5.933672 2.492564 4.299256 5.249951 14 H 4.053690 3.775097 5.935966 5.602226 4.055196 15 S 2.754362 4.820915 3.842731 3.641877 4.223556 16 O 3.150127 6.211133 4.230262 4.684896 5.598960 17 O 2.935852 4.231835 3.216717 2.319177 3.417533 18 H 4.591724 2.149416 5.986330 4.955397 2.746945 19 H 4.816771 1.803253 4.671572 2.512326 1.080831 11 12 13 14 15 11 C 0.000000 12 H 2.670699 0.000000 13 H 4.538275 2.485167 0.000000 14 H 1.079284 2.486972 4.726606 0.000000 15 S 3.649848 2.784919 3.414126 4.030034 0.000000 16 O 4.746446 3.108731 3.363775 4.890119 1.429680 17 O 3.973056 3.723448 3.790491 4.670248 1.471528 18 H 1.079299 3.749679 5.513183 1.799089 4.410470 19 H 4.056835 5.607476 5.873105 5.135665 4.862240 16 17 18 19 16 O 0.000000 17 O 2.614482 0.000000 18 H 5.622173 4.514842 0.000000 19 H 6.218511 3.791189 3.775287 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 0.121145 -1.599232 1.185377 2 6 0 -0.679980 -1.554011 0.052160 3 6 0 -1.560194 -0.376241 -0.179828 4 6 0 -1.051691 0.913780 0.359887 5 6 0 0.205055 0.821344 1.131898 6 6 0 0.571561 -0.376584 1.729605 7 1 0 -3.418150 0.304110 -0.985517 8 1 0 0.514732 -2.539824 1.557600 9 1 0 -0.885162 -2.453148 -0.531744 10 6 0 -2.731267 -0.513492 -0.816225 11 6 0 -1.675903 2.086810 0.176280 12 1 0 0.622642 1.761739 1.496754 13 1 0 1.305431 -0.388945 2.538106 14 1 0 -1.314298 3.021509 0.576824 15 16 0 1.398266 0.372301 -0.788776 16 8 0 2.759365 0.485952 -0.366306 17 8 0 0.652519 -0.838060 -1.168621 18 1 0 -2.596862 2.194627 -0.376075 19 1 0 -3.088017 -1.454263 -1.211037 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5589037 0.9421714 0.8589143 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.228930353938 -3.022109695410 2.240037761580 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 -1.284976621927 -2.936655520574 0.098568941745 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 -2.948339598215 -0.710992528101 -0.339826411087 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 -1.987407387189 1.726794883221 0.680087037682 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 0.387497456428 1.552115451244 2.138976463118 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 1.080094292172 -0.711641509323 3.268479806828 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 -6.459367595549 0.574685149903 -1.862357096315 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 0.972701579652 -4.799571644119 2.943436841639 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 -1.672713690692 -4.635777241823 -1.004849900876 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 -5.161346768583 -0.970359470899 -1.542441707652 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 -3.166997627159 3.943499656064 0.333121402299 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 1.176623274810 3.329203330462 2.828454915956 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 2.466907434856 -0.735000104594 4.796325119241 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 -2.483663095320 5.709823865591 1.090039079433 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 S15 Shell 15 SPD 6 bf 39 - 47 2.642340428962 0.703546039882 -1.490570204651 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 O16 Shell 16 SP 6 bf 48 - 51 5.214443639314 0.918316764353 -0.692218918807 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 O17 Shell 17 SP 6 bf 52 - 55 1.233082110453 -1.583703469740 -2.208373504627 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 H18 Shell 18 S 6 bf 56 - 56 -4.907358251090 4.147244657827 -0.710678665471 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 -5.835507114986 -2.748158605588 -2.288527398806 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 347.7592832624 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: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-alt-endo-ts-pm6.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=1902639. 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) = 0.644063617307E-02 A.U. after 2 cycles NFock= 1 Conv=0.52D-09 -V/T= 1.0002 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=2.70D-01 Max=4.56D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.24D-02 Max=8.90D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.67D-02 Max=2.39D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.87D-03 Max=6.63D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.76D-03 Max=2.19D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=5.96D-04 Max=5.53D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.90D-04 Max=1.84D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.62D-05 Max=4.21D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=1.14D-05 Max=1.56D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=2.67D-06 Max=3.47D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=7.34D-07 Max=6.89D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.51D-07 Max=1.31D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.74D-08 Max=2.17D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=5.52D-09 Max=3.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 105.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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 -- -1.17072 -1.10935 -1.07008 -1.01843 -0.99498 Alpha occ. eigenvalues -- -0.90239 -0.85085 -0.77491 -0.74983 -0.71956 Alpha occ. eigenvalues -- -0.63635 -0.61212 -0.60350 -0.58614 -0.54764 Alpha occ. eigenvalues -- -0.54385 -0.52822 -0.52117 -0.51493 -0.49412 Alpha occ. eigenvalues -- -0.47359 -0.45718 -0.44427 -0.43759 -0.42663 Alpha occ. eigenvalues -- -0.40588 -0.37555 -0.35054 -0.31415 Alpha virt. eigenvalues -- -0.03286 -0.01503 0.01498 0.02437 0.04754 Alpha virt. eigenvalues -- 0.07910 0.09706 0.13079 0.13466 0.14825 Alpha virt. eigenvalues -- 0.16325 0.16934 0.18462 0.19321 0.20273 Alpha virt. eigenvalues -- 0.20750 0.20905 0.21114 0.21598 0.21940 Alpha virt. eigenvalues -- 0.22192 0.22623 0.23368 0.26995 0.28008 Alpha virt. eigenvalues -- 0.28577 0.29137 0.32244 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17072 -1.10935 -1.07008 -1.01843 -0.99498 1 1 C 1S 0.10116 -0.27320 -0.14396 0.35315 0.16286 2 1PX 0.00172 0.03621 0.02180 0.02675 -0.07560 3 1PY 0.04796 -0.09261 -0.04752 0.08848 -0.04911 4 1PZ -0.02351 0.05755 0.00836 0.00742 -0.09756 5 2 C 1S 0.08917 -0.31024 -0.14155 0.10937 0.37104 6 1PX 0.02672 -0.01368 0.03192 0.12447 -0.05115 7 1PY 0.03923 -0.09044 -0.02801 -0.04176 0.01022 8 1PZ 0.01723 -0.04578 -0.04841 0.11695 -0.00381 9 3 C 1S 0.07711 -0.33128 -0.20273 -0.31855 0.28880 10 1PX 0.03656 -0.05968 0.00521 0.13757 -0.07039 11 1PY 0.00482 -0.00398 -0.01200 -0.09004 -0.19269 12 1PZ 0.01453 -0.03320 -0.02213 0.06766 -0.07202 13 4 C 1S 0.09584 -0.31225 -0.20561 -0.29257 -0.33516 14 1PX 0.03569 -0.02282 0.00696 0.14010 -0.05906 15 1PY -0.02631 0.06635 0.01799 -0.06314 -0.17926 16 1PZ 0.00353 -0.00079 -0.00963 0.08623 -0.06572 17 5 C 1S 0.14394 -0.26350 -0.17414 0.14104 -0.34809 18 1PX 0.01457 0.06249 0.03113 0.09303 0.05649 19 1PY -0.04758 0.08562 0.03547 -0.13509 -0.03349 20 1PZ -0.03497 0.02219 -0.00338 0.08526 0.01380 21 6 C 1S 0.13040 -0.26556 -0.16738 0.38710 -0.13410 22 1PX -0.01131 0.06620 0.03449 -0.02425 0.00239 23 1PY 0.01381 0.00089 -0.01110 -0.04452 -0.13034 24 1PZ -0.05630 0.08343 0.03584 -0.05447 0.00738 25 7 H 1S 0.00557 -0.05136 -0.04642 -0.15120 0.08969 26 8 H 1S 0.02614 -0.07597 -0.04268 0.13015 0.06584 27 9 H 1S 0.02155 -0.09746 -0.04474 0.02228 0.17204 28 10 C 1S 0.01830 -0.14988 -0.12292 -0.34717 0.30613 29 1PX 0.01549 -0.07825 -0.04870 -0.08866 0.09073 30 1PY 0.00214 -0.00970 -0.00982 -0.04353 -0.04507 31 1PZ 0.00750 -0.04282 -0.03229 -0.05182 0.03909 32 11 C 1S 0.02723 -0.13593 -0.11828 -0.31358 -0.33671 33 1PX 0.01404 -0.03614 -0.02336 -0.02106 -0.08531 34 1PY -0.01845 0.07564 0.05401 0.10387 0.07292 35 1PZ 0.00298 -0.00849 -0.00911 0.00721 -0.03918 36 12 H 1S 0.04676 -0.07393 -0.06395 0.03667 -0.16197 37 13 H 1S 0.03841 -0.07351 -0.05422 0.14774 -0.05683 38 14 H 1S 0.00968 -0.04320 -0.04040 -0.10478 -0.14794 39 15 S 1S 0.60944 0.10603 0.10010 -0.04457 -0.02016 40 1PX 0.12724 0.26897 -0.26947 -0.00177 0.05258 41 1PY -0.16400 0.07761 -0.24152 0.01685 -0.02020 42 1PZ 0.06216 0.02626 -0.14694 0.04497 -0.02513 43 1D 0 -0.04555 -0.01297 -0.01205 0.00823 -0.00665 44 1D+1 0.04301 0.02580 -0.00205 -0.00744 0.00662 45 1D-1 0.02214 -0.00054 0.02337 -0.00652 -0.00420 46 1D+2 0.03784 0.04196 -0.05623 -0.00152 0.00711 47 1D-2 0.05136 -0.00482 0.04216 -0.00733 0.00320 48 16 O 1S 0.46289 0.40667 -0.38591 -0.02771 0.07622 49 1PX -0.25087 -0.14044 0.09901 0.01001 -0.00908 50 1PY -0.04840 -0.00701 -0.02100 0.00248 -0.00683 51 1PZ -0.07120 -0.05443 0.01869 0.01520 -0.01370 52 17 O 1S 0.38046 -0.21636 0.61735 -0.07582 0.03560 53 1PX 0.12133 0.03934 0.10599 -0.01917 -0.03746 54 1PY 0.16571 -0.03561 0.17023 -0.03689 -0.03336 55 1PZ 0.08658 -0.05817 0.03308 0.02401 0.02378 56 18 H 1S 0.00720 -0.04806 -0.04420 -0.14005 -0.10424 57 19 H 1S 0.00529 -0.04993 -0.04146 -0.11960 0.14043 6 7 8 9 10 O O O O O Eigenvalues -- -0.90239 -0.85085 -0.77491 -0.74983 -0.71956 1 1 C 1S -0.25402 0.31614 -0.10315 0.12716 -0.23289 2 1PX 0.10200 0.13682 -0.08783 -0.03479 -0.00721 3 1PY 0.12104 0.02030 -0.09782 -0.09376 0.15079 4 1PZ 0.15143 0.15805 -0.14995 -0.04461 0.01545 5 2 C 1S -0.33721 -0.19081 0.25702 0.01055 0.12451 6 1PX -0.09976 0.10035 -0.00884 0.02730 -0.19030 7 1PY 0.07616 -0.08595 -0.18245 -0.07815 0.11428 8 1PZ -0.08850 0.09581 -0.09868 0.12706 -0.14075 9 3 C 1S 0.11430 -0.15253 -0.23522 -0.09440 0.19072 10 1PX -0.19113 -0.21738 -0.07351 -0.05181 0.08652 11 1PY 0.01456 0.05186 -0.27494 -0.00478 -0.16361 12 1PZ -0.09942 -0.09081 -0.11068 -0.01134 -0.00716 13 4 C 1S -0.13667 -0.13257 -0.22259 -0.01151 -0.20529 14 1PX 0.08541 -0.19017 0.12514 0.08290 -0.15201 15 1PY -0.14359 0.18833 0.25547 0.04211 -0.01511 16 1PZ 0.03767 -0.06498 0.12054 0.01199 -0.10750 17 5 C 1S 0.27441 -0.24973 0.27641 0.03119 -0.13710 18 1PX 0.11081 0.08292 0.11751 0.00702 0.19283 19 1PY -0.09743 -0.06293 0.14261 0.07563 -0.14528 20 1PZ 0.10494 0.08878 0.10148 -0.12668 0.12193 21 6 C 1S 0.29104 0.27477 -0.05398 -0.15722 0.20196 22 1PX 0.03890 0.05559 0.02953 -0.02266 0.10863 23 1PY 0.18126 -0.22792 0.22439 -0.04581 0.08963 24 1PZ 0.02164 0.06779 -0.00045 -0.07957 0.08447 25 7 H 1S 0.15701 0.17642 0.08391 0.07618 -0.19598 26 8 H 1S -0.12287 0.19089 -0.04569 0.08855 -0.18388 27 9 H 1S -0.14888 -0.08231 0.24117 -0.00361 0.06489 28 10 C 1S 0.36803 0.26025 0.17631 0.10769 -0.22134 29 1PX 0.01915 -0.08249 -0.11028 -0.07720 0.20035 30 1PY 0.00186 0.03999 -0.12429 -0.01259 -0.03579 31 1PZ 0.01033 -0.03099 -0.08885 -0.03638 0.08839 32 11 C 1S -0.31823 0.32236 0.18886 -0.03285 0.23912 33 1PX -0.02455 -0.07421 0.01272 0.03137 -0.14359 34 1PY 0.02427 0.04533 0.17895 0.01048 0.16599 35 1PZ -0.00797 -0.03196 0.03875 0.00530 -0.06511 36 12 H 1S 0.11843 -0.10621 0.24490 0.03021 -0.06847 37 13 H 1S 0.15104 0.17470 -0.01383 -0.11604 0.17402 38 14 H 1S -0.14100 0.15071 0.19035 -0.00359 0.15955 39 15 S 1S 0.03617 -0.02962 -0.05041 0.48309 0.18336 40 1PX -0.03569 0.03715 0.00152 -0.07594 -0.00603 41 1PY 0.00524 -0.05079 0.02049 0.04412 0.00632 42 1PZ 0.02390 -0.05017 0.04848 0.00851 -0.00188 43 1D 0 0.00806 -0.00296 0.00463 0.00742 0.00292 44 1D+1 -0.00347 0.00692 -0.00344 -0.00859 0.00190 45 1D-1 0.00463 0.00405 -0.00196 0.00153 -0.00405 46 1D+2 -0.00692 -0.00902 -0.00031 -0.01230 0.00127 47 1D-2 -0.00057 0.00460 -0.00454 -0.00295 0.00176 48 16 O 1S -0.07642 0.00481 0.03288 -0.46376 -0.18791 49 1PX -0.00414 0.01109 0.01147 -0.22394 -0.10923 50 1PY 0.00239 -0.01336 0.00989 -0.00797 -0.01126 51 1PZ 0.01257 -0.01124 0.02395 -0.05714 -0.02907 52 17 O 1S -0.03824 0.04947 0.10098 -0.46688 -0.17053 53 1PX 0.03851 0.07464 -0.06043 0.15656 0.00899 54 1PY 0.04799 0.00619 -0.09036 0.24141 0.09262 55 1PZ -0.03248 -0.03574 0.01847 0.06536 0.03341 56 18 H 1S -0.12577 0.20265 0.08856 -0.02818 0.20767 57 19 H 1S 0.16220 0.12232 0.18651 0.08048 -0.14874 11 12 13 14 15 O O O O O Eigenvalues -- -0.63635 -0.61212 -0.60350 -0.58614 -0.54764 1 1 C 1S -0.05227 -0.06461 0.17646 0.04287 -0.02840 2 1PX -0.12406 -0.04552 -0.05920 0.27175 0.00268 3 1PY 0.30023 -0.15679 -0.19117 -0.01485 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0.00000 41 42 43 44 45 41 1PY 0.86212 42 1PZ 0.00000 0.82468 43 1D 0 0.00000 0.00000 0.05993 44 1D+1 0.00000 0.00000 0.00000 0.09242 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.03759 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1D+2 0.10780 47 1D-2 0.00000 0.16562 48 16 O 1S 0.00000 0.00000 1.87575 49 1PX 0.00000 0.00000 0.00000 1.44267 50 1PY 0.00000 0.00000 0.00000 0.00000 1.66686 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PZ 1.64338 52 17 O 1S 0.00000 1.88901 53 1PX 0.00000 0.00000 1.56515 54 1PY 0.00000 0.00000 0.00000 1.57748 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.59253 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.83810 57 19 H 1S 0.00000 0.84181 Gross orbital populations: 1 1 1 C 1S 1.10465 2 1PX 1.12408 3 1PY 1.06635 4 1PZ 1.05867 5 2 C 1S 1.12800 6 1PX 0.85588 7 1PY 0.99618 8 1PZ 0.89706 9 3 C 1S 1.10002 10 1PX 0.96570 11 1PY 0.96931 12 1PZ 0.97305 13 4 C 1S 1.08530 14 1PX 0.93229 15 1PY 0.94338 16 1PZ 0.93958 17 5 C 1S 1.12157 18 1PX 1.06011 19 1PY 1.07331 20 1PZ 1.09469 21 6 C 1S 1.11121 22 1PX 0.96943 23 1PY 0.95410 24 1PZ 0.96209 25 7 H 1S 0.83967 26 8 H 1S 0.82742 27 9 H 1S 0.85488 28 10 C 1S 1.12360 29 1PX 1.03872 30 1PY 1.14751 31 1PZ 1.01776 32 11 C 1S 1.12079 33 1PX 1.11314 34 1PY 1.06562 35 1PZ 1.10124 36 12 H 1S 0.82860 37 13 H 1S 0.85344 38 14 H 1S 0.83868 39 15 S 1S 1.87622 40 1PX 0.78375 41 1PY 0.86212 42 1PZ 0.82468 43 1D 0 0.05993 44 1D+1 0.09242 45 1D-1 0.03759 46 1D+2 0.10780 47 1D-2 0.16562 48 16 O 1S 1.87575 49 1PX 1.44267 50 1PY 1.66686 51 1PZ 1.64338 52 17 O 1S 1.88901 53 1PX 1.56515 54 1PY 1.57748 55 1PZ 1.59253 56 18 H 1S 0.83810 57 19 H 1S 0.84181 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.353748 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.877131 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.008084 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.900548 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.349684 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.996840 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 S 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 O 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 0.839666 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.827422 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.854879 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.327592 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.400796 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.828597 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 S 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 O 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 0.853443 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.838676 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.810146 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.628662 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.624173 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838103 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 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.841810 Mulliken charges: 1 1 C -0.353748 2 C 0.122869 3 C -0.008084 4 C 0.099452 5 C -0.349684 6 C 0.003160 7 H 0.160334 8 H 0.172578 9 H 0.145121 10 C -0.327592 11 C -0.400796 12 H 0.171403 13 H 0.146557 14 H 0.161324 15 S 1.189854 16 O -0.628662 17 O -0.624173 18 H 0.161897 19 H 0.158190 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.181170 2 C 0.267990 3 C -0.008084 4 C 0.099452 5 C -0.178280 6 C 0.149717 10 C -0.009068 11 C -0.077575 15 S 1.189854 16 O -0.628662 17 O -0.624173 APT charges: 1 1 C -0.744542 2 C 0.339072 3 C -0.023544 4 C 0.219204 5 C -0.612461 6 C 0.309575 7 H 0.166716 8 H 0.217038 9 H 0.145200 10 C -0.397939 11 C -0.519333 12 H 0.185967 13 H 0.163260 14 H 0.218240 15 S 1.275818 16 O -0.761975 17 O -0.566541 18 H 0.170385 19 H 0.215831 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.527504 2 C 0.484272 3 C -0.023544 4 C 0.219204 5 C -0.426494 6 C 0.472835 10 C -0.015392 11 C -0.130708 15 S 1.275818 16 O -0.761975 17 O -0.566541 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4726 Y= 0.3402 Z= 0.0814 Tot= 2.4972 N-N= 3.477592832624D+02 E-N=-6.237467107755D+02 KE=-3.448995535627D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.170719 -0.927971 2 O -1.109351 -1.039711 3 O -1.070075 -0.910517 4 O -1.018425 -1.022802 5 O -0.994982 -1.003381 6 O -0.902389 -0.909153 7 O -0.850846 -0.862410 8 O -0.774912 -0.775790 9 O -0.749828 -0.639414 10 O -0.719563 -0.713620 11 O -0.636348 -0.628318 12 O -0.612116 -0.580065 13 O -0.603498 -0.608304 14 O -0.586139 -0.493913 15 O -0.547641 -0.401825 16 O -0.543850 -0.468420 17 O -0.528218 -0.520672 18 O -0.521173 -0.435089 19 O -0.514934 -0.520539 20 O -0.494116 -0.478177 21 O -0.473594 -0.384982 22 O -0.457181 -0.441296 23 O -0.444274 -0.383640 24 O -0.437590 -0.394400 25 O -0.426627 -0.333280 26 O -0.405884 -0.387291 27 O -0.375553 -0.363670 28 O -0.350537 -0.278865 29 O -0.314145 -0.337463 30 V -0.032865 -0.297200 31 V -0.015029 -0.161480 32 V 0.014976 -0.156398 33 V 0.024366 -0.268624 34 V 0.047543 -0.207698 35 V 0.079100 -0.202436 36 V 0.097061 -0.080046 37 V 0.130786 -0.220402 38 V 0.134657 -0.223538 39 V 0.148253 -0.239201 40 V 0.163247 -0.183416 41 V 0.169340 -0.213334 42 V 0.184624 -0.243103 43 V 0.193211 -0.210234 44 V 0.202728 -0.185526 45 V 0.207500 -0.241332 46 V 0.209045 -0.240901 47 V 0.211135 -0.227791 48 V 0.215975 -0.239464 49 V 0.219403 -0.240657 50 V 0.221918 -0.234869 51 V 0.226233 -0.247094 52 V 0.233682 -0.249050 53 V 0.269947 -0.070476 54 V 0.280082 -0.125982 55 V 0.285767 -0.105895 56 V 0.291373 -0.109247 57 V 0.322441 -0.042683 Total kinetic energy from orbitals=-3.448995535627D+01 Exact polarizability: 120.747 11.407 119.331 18.440 3.487 76.837 Approx polarizability: 95.253 15.565 98.089 20.933 3.374 65.966 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 --- -453.4572 -0.3923 -0.1766 -0.1127 1.4422 1.6922 Low frequencies --- 2.6147 57.4159 91.9197 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 37.2601156 41.3645050 34.4430899 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 -- -453.4572 57.4159 91.9197 Red. masses -- 9.1961 3.7853 7.4133 Frc consts -- 1.1141 0.0074 0.0369 IR Inten -- 35.5114 0.1060 6.8361 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.05 -0.04 0.02 -0.04 -0.08 -0.10 -0.11 0.06 2 6 -0.35 -0.17 0.37 0.02 -0.01 -0.08 -0.03 -0.05 0.01 3 6 -0.01 -0.03 0.04 -0.04 -0.03 0.04 0.04 0.01 -0.01 4 6 -0.01 -0.02 0.02 0.02 -0.01 -0.06 0.10 -0.02 0.01 5 6 -0.20 0.01 0.32 -0.04 -0.04 0.03 0.03 -0.11 0.11 6 6 0.00 0.08 0.01 -0.03 -0.06 -0.01 -0.06 -0.15 0.10 7 1 0.08 0.05 -0.14 -0.22 -0.09 0.40 0.11 0.13 -0.07 8 1 0.24 0.03 -0.12 0.06 -0.05 -0.14 -0.18 -0.14 0.07 9 1 -0.28 -0.10 0.24 0.05 0.03 -0.14 -0.07 -0.03 0.00 10 6 0.00 0.02 -0.02 -0.16 -0.07 0.27 0.06 0.09 -0.06 11 6 0.01 -0.01 -0.02 0.14 0.02 -0.25 0.25 0.04 -0.13 12 1 -0.11 0.04 0.14 -0.07 -0.05 0.09 0.06 -0.15 0.15 13 1 0.19 -0.05 -0.16 -0.06 -0.08 0.02 -0.10 -0.20 0.13 14 1 -0.01 -0.01 0.01 0.18 0.04 -0.32 0.32 0.02 -0.13 15 16 0.09 -0.04 -0.11 0.02 0.05 0.04 -0.11 -0.01 0.00 16 8 0.02 0.04 -0.02 0.01 -0.01 0.08 -0.09 0.41 -0.20 17 8 0.27 0.16 -0.27 0.00 0.09 -0.04 0.06 -0.16 0.13 18 1 0.05 0.00 -0.08 0.20 0.03 -0.35 0.33 0.12 -0.24 19 1 -0.04 0.02 0.03 -0.21 -0.08 0.34 0.01 0.12 -0.08 4 5 6 A A A Frequencies -- 145.7791 175.8286 222.8996 Red. masses -- 6.3146 10.7378 5.6717 Frc consts -- 0.0791 0.1956 0.1660 IR Inten -- 4.2331 6.3199 16.5394 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 -0.02 0.05 -0.14 -0.01 0.06 0.12 0.06 -0.10 2 6 0.06 -0.04 0.10 0.00 0.01 -0.04 0.20 0.11 -0.16 3 6 0.06 -0.04 0.05 -0.04 -0.02 -0.03 0.10 0.08 -0.03 4 6 0.04 -0.03 0.05 -0.06 -0.03 0.00 -0.04 0.09 0.09 5 6 -0.01 -0.01 0.14 -0.11 -0.02 0.10 -0.19 0.08 0.29 6 6 0.07 -0.01 0.09 -0.20 -0.02 0.14 -0.10 0.05 0.13 7 1 0.24 -0.02 -0.33 -0.09 -0.10 0.01 -0.06 -0.06 0.22 8 1 0.19 -0.01 0.01 -0.19 -0.02 0.09 0.21 0.07 -0.20 9 1 0.06 -0.05 0.13 0.10 0.03 -0.11 0.21 0.13 -0.20 10 6 0.19 -0.03 -0.18 -0.05 -0.07 -0.01 0.06 0.01 0.06 11 6 0.15 -0.01 -0.17 -0.10 -0.05 -0.01 -0.05 0.07 0.00 12 1 -0.07 -0.01 0.19 -0.16 -0.02 0.15 -0.23 0.06 0.35 13 1 0.08 0.00 0.08 -0.33 -0.04 0.25 -0.19 0.01 0.21 14 1 0.16 0.01 -0.23 -0.16 -0.04 0.02 -0.18 0.07 0.11 15 16 -0.14 0.10 0.02 0.13 0.07 0.12 -0.04 -0.11 -0.05 16 8 -0.09 -0.22 -0.04 0.35 -0.12 -0.55 -0.06 -0.06 -0.05 17 8 -0.23 0.17 -0.06 -0.03 0.16 0.14 0.06 -0.16 -0.08 18 1 0.23 -0.01 -0.30 -0.08 -0.08 -0.06 0.06 0.05 -0.19 19 1 0.26 -0.03 -0.25 0.00 -0.08 -0.02 0.14 0.01 -0.01 7 8 9 A A A Frequencies -- 261.7278 307.3750 329.2932 Red. masses -- 4.4655 12.7398 2.6949 Frc consts -- 0.1802 0.7092 0.1722 IR Inten -- 0.1933 57.5049 7.5394 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 0.01 -0.17 -0.01 -0.04 -0.03 0.00 -0.01 0.04 2 6 -0.07 0.01 0.01 -0.05 -0.05 0.02 0.04 -0.04 -0.01 3 6 -0.10 0.00 0.07 0.03 -0.01 -0.03 0.06 -0.03 0.01 4 6 -0.10 0.00 0.07 0.00 0.00 -0.01 0.06 -0.04 0.01 5 6 -0.07 0.03 0.03 -0.01 0.00 -0.01 0.04 0.00 0.02 6 6 0.19 0.01 -0.17 0.06 -0.03 -0.09 -0.02 -0.01 0.05 7 1 0.02 0.15 -0.10 0.06 0.27 0.15 0.18 0.42 0.17 8 1 0.36 0.02 -0.34 0.05 -0.04 -0.07 -0.04 -0.01 0.08 9 1 -0.18 0.00 0.06 -0.05 -0.03 -0.02 0.06 -0.03 -0.01 10 6 -0.04 0.10 -0.08 -0.04 0.16 0.05 0.01 0.24 0.05 11 6 -0.06 0.00 -0.11 -0.06 -0.04 -0.05 -0.14 -0.17 -0.10 12 1 -0.15 0.04 0.09 -0.06 -0.01 0.08 0.05 0.00 0.01 13 1 0.37 0.01 -0.33 0.17 -0.04 -0.19 -0.07 -0.02 0.10 14 1 -0.06 0.05 -0.23 -0.15 -0.01 -0.03 -0.37 -0.05 -0.18 15 16 0.01 -0.08 0.14 -0.18 0.30 -0.02 0.03 -0.01 -0.04 16 8 0.05 0.06 -0.06 -0.05 -0.35 -0.06 0.00 0.03 0.02 17 8 -0.03 -0.05 0.11 0.49 -0.25 0.21 -0.06 0.03 -0.01 18 1 -0.03 -0.05 -0.17 -0.04 -0.10 -0.10 -0.15 -0.43 -0.15 19 1 -0.05 0.15 -0.18 -0.20 0.23 0.03 -0.22 0.37 -0.03 10 11 12 A A A Frequencies -- 340.1107 402.0441 429.0890 Red. masses -- 11.7530 2.5722 3.0372 Frc consts -- 0.8010 0.2450 0.3295 IR Inten -- 81.9081 0.1837 7.8607 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.07 -0.01 -0.14 -0.06 0.03 -0.03 0.03 0.03 2 6 0.00 -0.08 0.03 -0.03 0.05 -0.02 0.04 0.05 -0.03 3 6 0.16 0.00 -0.14 0.07 0.12 0.03 -0.12 -0.03 0.20 4 6 0.15 0.03 -0.21 0.03 0.12 0.08 -0.11 -0.04 0.19 5 6 0.13 0.06 -0.14 0.05 0.00 0.05 0.07 -0.01 -0.09 6 6 -0.03 0.09 0.01 0.08 -0.08 -0.10 -0.05 0.01 0.06 7 1 0.12 0.13 0.08 -0.10 -0.27 0.02 -0.09 -0.02 0.13 8 1 0.04 0.10 0.07 -0.36 -0.11 0.13 -0.05 0.01 0.02 9 1 -0.02 -0.11 0.10 -0.10 0.09 -0.06 0.13 0.10 -0.13 10 6 0.02 0.05 0.10 0.10 -0.09 0.04 0.00 0.02 -0.05 11 6 -0.03 -0.03 0.06 -0.12 0.01 -0.08 0.02 -0.01 -0.06 12 1 0.12 0.09 -0.16 0.14 -0.05 0.08 0.16 -0.01 -0.21 13 1 -0.17 0.11 0.13 0.25 -0.16 -0.25 -0.12 0.02 0.12 14 1 -0.13 -0.04 0.19 -0.35 0.13 -0.16 0.27 0.08 -0.50 15 16 -0.18 -0.09 0.37 -0.01 -0.01 0.02 0.00 0.00 0.01 16 8 -0.04 0.01 -0.14 0.00 0.00 0.00 0.02 0.00 -0.01 17 8 0.13 0.00 -0.42 0.00 0.00 -0.03 0.10 -0.03 -0.15 18 1 -0.09 -0.06 0.15 -0.08 -0.24 -0.20 -0.12 -0.07 0.17 19 1 -0.19 0.04 0.33 0.32 -0.19 0.06 0.22 0.11 -0.46 13 14 15 A A A Frequencies -- 454.9019 492.4376 550.1834 Red. masses -- 2.7984 3.6328 3.5533 Frc consts -- 0.3412 0.5190 0.6337 IR Inten -- 7.3122 3.6248 2.4694 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.12 0.10 0.02 0.14 -0.12 0.10 -0.07 0.14 2 6 0.06 0.04 -0.06 -0.12 0.14 -0.01 0.09 0.18 0.11 3 6 -0.03 -0.05 -0.13 -0.12 0.09 -0.05 -0.09 0.06 -0.03 4 6 -0.03 -0.13 0.06 0.18 -0.05 0.01 -0.08 0.04 -0.04 5 6 -0.03 0.03 0.09 0.17 0.01 0.08 -0.05 -0.20 -0.06 6 6 0.17 0.06 -0.02 0.04 0.01 0.15 0.11 -0.11 0.12 7 1 -0.17 0.02 0.27 -0.20 -0.21 -0.30 0.07 0.09 -0.40 8 1 -0.40 0.08 0.29 0.13 0.08 -0.35 0.00 -0.15 0.02 9 1 0.16 -0.03 0.00 -0.14 0.10 0.03 0.12 0.18 0.07 10 6 -0.10 0.01 -0.03 -0.11 -0.08 -0.07 -0.10 0.03 -0.04 11 6 0.08 -0.08 0.01 0.02 -0.16 0.00 -0.07 0.06 -0.03 12 1 -0.10 0.09 0.01 0.14 0.03 0.06 -0.04 -0.19 -0.08 13 1 0.41 0.01 -0.24 -0.12 -0.12 0.29 0.14 0.05 0.08 14 1 0.07 -0.15 0.20 -0.16 -0.05 -0.11 -0.26 0.01 0.26 15 16 0.00 -0.01 0.01 -0.01 0.00 -0.01 0.01 0.01 -0.01 16 8 0.00 0.00 0.00 -0.02 -0.01 0.01 0.02 0.01 0.00 17 8 0.01 0.00 -0.04 0.02 -0.02 0.03 0.04 -0.02 -0.10 18 1 0.23 0.05 -0.19 -0.05 -0.41 0.03 0.11 0.11 -0.33 19 1 -0.10 0.09 -0.22 0.02 -0.22 0.12 -0.27 -0.06 0.32 16 17 18 A A A Frequencies -- 599.2349 604.6195 721.5639 Red. masses -- 1.1495 1.4050 3.4739 Frc consts -- 0.2432 0.3026 1.0657 IR Inten -- 6.4953 4.0322 4.1160 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.02 0.05 -0.03 0.03 -0.03 -0.04 0.05 2 6 -0.04 -0.02 0.03 -0.01 0.03 0.06 0.05 0.05 -0.01 3 6 0.01 0.01 0.00 0.02 0.04 -0.09 -0.16 -0.05 0.26 4 6 -0.02 0.00 0.04 0.02 0.02 -0.08 0.18 0.03 -0.26 5 6 0.04 0.00 -0.06 -0.02 -0.06 0.00 -0.03 0.05 0.06 6 6 -0.04 0.01 0.02 0.04 -0.03 0.04 0.00 0.00 -0.07 7 1 -0.16 -0.08 0.30 -0.32 -0.12 0.54 -0.07 -0.03 0.03 8 1 0.11 0.02 -0.07 0.03 -0.05 -0.01 -0.06 -0.04 0.08 9 1 -0.08 -0.03 0.06 -0.10 -0.02 0.16 0.25 0.17 -0.26 10 6 0.01 0.00 0.00 -0.03 0.01 0.00 -0.01 0.01 -0.04 11 6 0.00 0.00 0.00 -0.03 0.02 0.00 0.00 -0.03 0.03 12 1 0.12 0.00 -0.14 -0.08 -0.06 0.08 -0.23 0.03 0.33 13 1 -0.09 0.02 0.07 0.01 0.02 0.06 0.04 0.00 -0.10 14 1 -0.30 -0.08 0.45 0.12 0.06 -0.24 -0.21 -0.10 0.39 15 16 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 -0.01 0.00 0.00 17 8 0.00 0.00 0.01 -0.01 0.01 0.01 0.01 -0.02 -0.02 18 1 0.31 0.08 -0.51 -0.21 -0.04 0.30 0.04 -0.01 -0.02 19 1 0.18 0.06 -0.30 0.22 0.11 -0.47 0.21 0.08 -0.41 19 20 21 A A A Frequencies -- 783.7188 824.2727 840.9563 Red. masses -- 1.3368 5.2217 3.0404 Frc consts -- 0.4838 2.0903 1.2669 IR Inten -- 115.6844 0.1221 1.2000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.02 0.03 -0.11 0.27 -0.13 -0.05 0.02 0.01 2 6 0.02 0.01 0.01 -0.09 -0.10 -0.14 -0.04 0.18 0.03 3 6 0.01 -0.01 -0.02 0.04 -0.08 0.15 0.09 0.11 0.05 4 6 0.01 0.01 -0.02 -0.04 0.04 -0.15 -0.02 -0.15 -0.03 5 6 0.00 -0.02 0.01 -0.06 -0.21 -0.02 -0.12 -0.05 -0.09 6 6 -0.03 0.01 0.04 0.19 -0.01 0.24 -0.06 0.02 -0.04 7 1 -0.02 0.00 0.06 0.29 0.12 0.08 -0.01 -0.10 -0.02 8 1 0.41 0.04 -0.31 -0.25 0.16 -0.19 0.14 -0.01 -0.29 9 1 0.40 0.14 -0.34 -0.16 -0.19 0.04 -0.21 0.22 0.02 10 6 0.00 0.00 -0.01 0.14 -0.02 0.06 0.13 0.07 0.09 11 6 0.00 0.01 0.00 -0.09 0.08 -0.04 0.04 -0.18 -0.01 12 1 0.31 -0.01 -0.36 -0.03 -0.12 -0.25 -0.31 0.02 -0.04 13 1 0.32 -0.04 -0.28 0.27 -0.14 0.14 0.07 0.14 -0.16 14 1 -0.01 0.02 -0.02 0.02 -0.02 0.13 0.33 -0.33 0.12 15 16 -0.01 -0.04 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 16 8 -0.05 -0.01 -0.02 0.01 0.00 0.00 0.01 0.00 0.00 17 8 0.03 0.07 0.06 0.00 0.01 0.02 -0.01 -0.01 0.00 18 1 -0.04 -0.01 0.05 -0.11 0.30 0.06 0.06 0.08 0.05 19 1 -0.01 0.01 -0.02 0.08 0.07 -0.06 0.40 -0.10 0.21 22 23 24 A A A Frequencies -- 863.5304 920.1842 945.9440 Red. masses -- 2.6217 1.4091 1.5572 Frc consts -- 1.1518 0.7030 0.8209 IR Inten -- 4.6677 4.4404 7.6747 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.02 0.08 -0.08 0.03 0.04 -0.02 -0.02 -0.01 2 6 -0.01 -0.04 -0.01 -0.03 0.00 0.02 0.01 0.14 0.02 3 6 0.00 -0.02 -0.02 0.02 -0.01 -0.02 0.01 -0.04 0.01 4 6 0.01 0.03 0.00 -0.03 0.01 0.03 0.00 0.00 -0.01 5 6 0.02 0.02 0.02 0.06 -0.01 -0.07 0.03 0.04 0.03 6 6 -0.05 -0.01 0.04 0.08 -0.01 -0.04 -0.02 -0.02 -0.03 7 1 0.02 0.02 0.05 0.09 0.06 0.08 0.44 0.33 0.29 8 1 0.62 0.09 -0.44 0.28 0.05 -0.26 -0.05 -0.09 -0.17 9 1 -0.04 -0.12 0.12 0.25 0.07 -0.19 -0.28 0.07 0.20 10 6 -0.01 -0.02 -0.01 0.02 -0.02 0.00 0.04 -0.13 -0.01 11 6 0.00 0.03 0.01 -0.01 0.02 0.01 -0.02 -0.01 -0.02 12 1 -0.05 -0.01 0.17 -0.47 -0.01 0.55 0.16 0.01 -0.05 13 1 0.34 -0.07 -0.31 -0.27 0.01 0.27 -0.03 -0.10 -0.02 14 1 -0.05 0.06 -0.04 -0.03 0.05 -0.05 0.10 -0.08 0.06 15 16 0.01 0.08 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 16 8 0.14 0.03 0.04 -0.03 0.00 -0.01 -0.01 0.00 0.00 17 8 -0.11 -0.18 -0.10 0.02 0.04 0.01 0.01 0.01 0.00 18 1 -0.02 -0.04 0.02 0.04 0.00 -0.08 -0.02 0.15 0.02 19 1 -0.07 0.02 -0.05 -0.09 0.03 -0.01 -0.48 0.20 -0.21 25 26 27 A A A Frequencies -- 950.0995 981.7947 988.0920 Red. masses -- 1.5577 1.6252 1.5652 Frc consts -- 0.8285 0.9230 0.9003 IR Inten -- 3.4859 13.3151 44.2132 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.02 0.00 0.00 0.01 -0.09 -0.01 0.07 2 6 -0.01 -0.02 0.02 0.08 -0.02 -0.05 0.09 0.00 -0.06 3 6 0.00 0.01 -0.01 -0.02 -0.01 0.01 -0.02 -0.01 0.02 4 6 -0.04 0.00 -0.02 0.00 0.01 0.01 0.00 0.00 -0.01 5 6 0.09 0.07 0.07 0.09 0.01 -0.04 -0.05 0.00 0.04 6 6 0.05 -0.02 -0.01 -0.09 -0.01 0.07 0.08 -0.01 -0.08 7 1 -0.14 -0.10 -0.06 -0.08 -0.06 -0.15 -0.09 -0.07 -0.14 8 1 0.05 -0.03 -0.03 0.09 0.03 0.00 0.36 0.04 -0.25 9 1 0.14 0.03 -0.12 -0.35 -0.21 0.41 -0.37 -0.20 0.41 10 6 -0.02 0.04 0.00 -0.03 0.03 0.00 -0.02 0.03 0.00 11 6 -0.12 -0.04 -0.08 -0.04 -0.01 -0.01 0.02 0.01 0.00 12 1 0.19 0.03 0.00 -0.20 -0.04 0.41 0.20 0.01 -0.28 13 1 -0.16 -0.15 0.19 0.39 -0.10 -0.36 -0.35 0.03 0.31 14 1 0.42 -0.31 0.19 0.12 -0.06 0.01 -0.10 0.03 0.04 15 16 0.00 0.01 0.00 0.01 -0.03 0.00 0.01 0.00 0.00 16 8 0.02 0.00 0.01 -0.07 -0.01 -0.02 -0.03 -0.01 -0.01 17 8 -0.01 -0.02 -0.01 0.05 0.07 0.01 0.02 0.03 0.00 18 1 -0.07 0.65 0.07 0.03 0.20 -0.06 -0.03 -0.09 0.05 19 1 0.12 -0.06 0.07 0.08 -0.03 0.01 0.12 -0.04 0.01 28 29 30 A A A Frequencies -- 1026.0013 1039.1600 1137.3294 Red. masses -- 1.3821 1.3604 1.5414 Frc consts -- 0.8572 0.8655 1.1747 IR Inten -- 50.1972 115.9056 13.2678 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.13 -0.03 2 6 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 0.05 0.05 3 6 -0.01 -0.01 0.02 -0.02 -0.01 0.05 0.00 -0.02 0.00 4 6 0.03 0.01 -0.05 -0.01 0.00 0.01 0.03 0.03 0.02 5 6 -0.01 0.00 0.01 0.00 0.00 0.00 -0.04 -0.07 0.00 6 6 0.01 0.00 -0.01 0.00 0.00 0.00 -0.06 -0.04 -0.10 7 1 -0.09 -0.04 0.18 -0.30 -0.13 0.57 0.00 0.00 0.01 8 1 0.01 0.00 -0.01 0.01 0.01 0.01 0.07 0.22 0.16 9 1 -0.03 0.00 0.01 -0.06 -0.01 0.03 0.48 -0.25 0.33 10 6 0.02 0.01 -0.05 0.07 0.03 -0.14 0.00 0.01 0.00 11 6 -0.08 -0.02 0.14 0.02 0.01 -0.04 -0.01 -0.02 -0.01 12 1 0.06 0.00 -0.08 -0.02 0.00 0.03 0.42 -0.39 0.29 13 1 -0.03 0.01 0.03 0.01 0.00 -0.01 -0.10 -0.14 -0.06 14 1 0.33 0.11 -0.56 -0.11 -0.03 0.18 0.07 -0.06 0.03 15 16 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.34 0.08 -0.55 -0.11 -0.03 0.17 -0.01 0.02 0.01 19 1 -0.09 -0.04 0.18 -0.30 -0.13 0.58 0.04 -0.02 0.02 31 32 33 A A A Frequencies -- 1146.7257 1160.5489 1182.5783 Red. masses -- 1.4850 11.1794 1.0783 Frc consts -- 1.1505 8.8714 0.8885 IR Inten -- 40.9509 200.8947 2.6837 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.03 0.03 0.01 0.00 0.00 -0.02 0.01 2 6 -0.01 -0.07 -0.05 -0.08 0.00 0.05 -0.02 -0.01 -0.02 3 6 -0.02 0.10 0.00 0.02 -0.04 -0.02 0.00 -0.03 0.00 4 6 0.07 0.03 0.05 -0.02 -0.01 -0.01 0.04 0.03 0.03 5 6 -0.04 -0.06 -0.01 0.00 0.05 0.02 -0.02 0.02 -0.01 6 6 0.01 0.01 0.00 0.00 -0.03 0.01 0.00 0.00 0.01 7 1 0.08 0.06 0.04 -0.01 -0.01 0.03 -0.03 -0.02 -0.02 8 1 0.33 0.28 0.39 -0.23 -0.21 -0.28 -0.31 -0.32 -0.43 9 1 -0.30 0.16 -0.28 0.33 -0.07 0.01 0.15 -0.14 0.11 10 6 -0.01 -0.05 -0.02 0.01 0.02 0.01 -0.01 0.00 0.00 11 6 -0.02 -0.04 -0.02 0.00 0.02 0.01 -0.01 -0.01 -0.01 12 1 0.15 -0.18 0.12 -0.08 0.17 -0.26 0.15 -0.10 0.13 13 1 0.01 0.49 0.00 0.01 -0.23 -0.01 0.05 0.70 -0.01 14 1 0.16 -0.13 0.07 -0.05 0.06 -0.05 0.05 -0.03 0.02 15 16 0.02 0.01 0.01 0.33 0.14 0.11 0.00 0.00 0.00 16 8 -0.04 0.00 -0.01 -0.53 -0.05 -0.16 0.00 0.00 0.00 17 8 0.00 -0.01 -0.01 -0.11 -0.21 -0.08 0.00 0.00 0.00 18 1 0.00 0.09 0.01 0.00 -0.01 0.00 0.00 0.05 0.01 19 1 -0.20 0.07 -0.09 0.11 -0.04 0.04 0.01 -0.01 0.01 34 35 36 A A A Frequencies -- 1244.5380 1305.5655 1328.9222 Red. masses -- 1.3881 1.3336 1.2448 Frc consts -- 1.2667 1.3393 1.2952 IR Inten -- 0.3027 15.3371 17.5526 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.01 0.02 0.04 0.04 0.00 -0.04 0.01 2 6 0.01 0.03 0.02 0.05 -0.08 0.03 -0.01 -0.02 -0.03 3 6 0.03 -0.12 -0.02 0.01 0.06 0.01 -0.04 0.07 -0.01 4 6 -0.08 -0.04 -0.05 0.02 0.04 0.02 -0.07 -0.01 -0.04 5 6 0.02 0.02 0.01 -0.07 0.01 -0.05 0.02 0.04 0.00 6 6 0.01 0.02 0.00 0.01 0.05 0.00 0.02 0.01 0.03 7 1 -0.07 -0.06 -0.05 -0.18 -0.19 -0.13 0.33 0.35 0.25 8 1 -0.02 0.01 -0.02 -0.21 -0.21 -0.32 0.03 -0.01 0.03 9 1 -0.43 0.35 -0.32 -0.11 0.07 -0.12 0.10 -0.11 0.07 10 6 0.00 0.04 0.01 0.00 -0.01 0.00 -0.02 -0.01 -0.02 11 6 0.02 0.03 0.02 -0.01 0.00 -0.01 0.00 0.03 0.00 12 1 0.47 -0.33 0.39 0.11 -0.12 0.10 0.12 -0.05 0.10 13 1 0.01 0.05 0.00 -0.02 -0.43 0.02 0.03 0.01 0.03 14 1 -0.11 0.09 -0.05 0.33 -0.20 0.17 0.32 -0.18 0.17 15 16 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 -0.10 -0.02 0.00 -0.34 -0.06 -0.02 -0.50 -0.10 19 1 0.14 -0.05 0.05 -0.32 0.18 -0.13 0.36 -0.22 0.14 37 38 39 A A A Frequencies -- 1344.2666 1371.2865 1435.2632 Red. masses -- 1.3860 2.4113 4.2106 Frc consts -- 1.4756 2.6716 5.1105 IR Inten -- 5.1497 31.9752 6.5372 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 0.04 0.00 -0.05 0.00 0.00 0.23 -0.01 2 6 0.04 -0.07 0.01 -0.01 -0.05 -0.04 0.16 -0.13 0.15 3 6 -0.04 0.06 -0.01 -0.02 0.22 0.04 -0.03 0.13 0.01 4 6 0.06 -0.01 0.03 -0.15 -0.13 -0.11 -0.11 -0.06 -0.07 5 6 -0.06 0.00 -0.04 0.03 0.06 0.01 0.19 -0.13 0.17 6 6 0.00 0.04 -0.01 0.03 0.02 0.04 -0.13 -0.12 -0.16 7 1 0.27 0.31 0.21 -0.08 -0.14 -0.07 0.05 0.08 0.05 8 1 -0.15 -0.15 -0.22 0.02 -0.04 0.01 -0.24 -0.04 -0.32 9 1 -0.12 0.06 -0.11 0.28 -0.24 0.18 -0.19 0.21 -0.19 10 6 -0.05 -0.02 -0.03 0.07 -0.03 0.03 -0.01 -0.01 -0.01 11 6 0.02 -0.06 0.00 0.06 -0.05 0.03 -0.01 0.03 0.00 12 1 0.09 -0.10 0.07 0.33 -0.18 0.24 -0.26 0.19 -0.27 13 1 -0.02 -0.29 0.00 0.03 0.03 0.03 -0.08 0.44 -0.14 14 1 -0.32 0.15 -0.17 -0.39 0.19 -0.20 0.01 0.00 0.01 15 16 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.03 0.45 0.10 0.04 0.18 0.05 -0.03 -0.12 -0.04 19 1 0.31 -0.21 0.12 -0.36 0.24 -0.13 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1499.9836 1604.8648 1763.8419 Red. masses -- 10.2200 8.7241 9.9426 Frc consts -- 13.5480 13.2387 18.2251 IR Inten -- 258.7450 48.8216 7.7619 Atom AN X Y Z X Y Z X Y Z 1 6 0.29 0.28 0.39 -0.23 0.04 -0.31 0.02 0.01 0.02 2 6 -0.28 -0.02 -0.22 0.26 -0.06 0.29 0.00 -0.02 0.00 3 6 0.03 -0.01 0.00 0.01 0.04 0.01 -0.26 -0.10 -0.16 4 6 0.00 -0.04 -0.03 0.03 0.03 0.02 -0.27 0.57 -0.07 5 6 -0.11 0.29 -0.03 -0.18 0.34 -0.19 0.05 -0.02 0.04 6 6 -0.04 -0.52 -0.01 0.11 -0.39 0.17 0.01 -0.02 0.00 7 1 -0.02 -0.04 -0.02 -0.02 0.05 0.02 0.07 -0.10 0.02 8 1 0.10 -0.01 -0.01 0.09 0.28 0.18 0.00 -0.01 0.01 9 1 -0.12 -0.01 -0.23 -0.04 0.18 0.02 -0.06 0.00 -0.04 10 6 0.03 0.00 0.02 -0.06 0.00 -0.03 0.21 0.03 0.11 11 6 0.02 0.01 0.02 0.04 -0.06 0.01 0.23 -0.43 0.06 12 1 0.02 0.20 -0.17 0.12 0.08 0.08 -0.09 0.08 -0.06 13 1 0.06 -0.09 -0.05 0.12 0.30 0.09 0.00 0.01 0.03 14 1 -0.02 0.03 -0.03 -0.03 -0.02 -0.02 -0.08 -0.23 -0.09 15 16 -0.01 -0.03 -0.02 0.01 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 8 0.08 0.08 -0.02 -0.01 0.00 0.00 0.01 0.00 0.00 18 1 0.01 -0.05 0.02 0.05 0.03 0.03 0.22 -0.01 0.13 19 1 0.00 0.02 -0.01 0.00 -0.03 -0.01 0.07 0.09 0.05 43 44 45 A A A Frequencies -- 1768.1971 2723.4157 2729.5770 Red. masses -- 9.8051 1.0945 1.0945 Frc consts -- 18.0619 4.7830 4.8046 IR Inten -- 6.9880 37.0632 41.5490 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.05 0.03 -0.04 0.00 0.01 0.01 0.00 0.00 0.00 3 6 0.55 0.04 0.30 0.00 -0.01 0.00 0.00 0.00 0.00 4 6 -0.19 0.23 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.03 -0.04 0.02 0.00 0.00 0.00 0.01 0.01 0.00 6 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.16 0.22 -0.04 -0.48 0.51 -0.13 0.05 -0.05 0.01 8 1 0.00 0.01 -0.01 -0.01 0.02 -0.01 0.00 0.01 0.00 9 1 0.09 -0.05 0.03 -0.03 -0.13 -0.09 0.00 -0.01 0.00 10 6 -0.44 -0.05 -0.24 0.02 -0.08 -0.01 0.00 0.01 0.00 11 6 0.12 -0.21 0.04 -0.01 0.00 0.00 -0.06 -0.04 -0.05 12 1 -0.05 0.00 -0.03 -0.01 -0.02 -0.01 -0.06 -0.14 -0.05 13 1 0.00 0.00 0.01 0.01 0.00 0.01 0.05 0.00 0.05 14 1 -0.08 -0.09 -0.07 0.02 0.06 0.02 0.19 0.60 0.23 15 16 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 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.11 -0.01 0.07 0.06 -0.01 0.04 0.60 -0.12 0.35 19 1 -0.07 -0.24 -0.09 0.26 0.56 0.26 -0.03 -0.06 -0.03 46 47 48 A A A Frequencies -- 2736.1009 2739.2770 2750.0778 Red. masses -- 1.0734 1.0706 1.0732 Frc consts -- 4.7346 4.7331 4.7823 IR Inten -- 101.6586 34.8170 135.1155 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 2 6 -0.02 -0.06 -0.04 0.00 -0.01 -0.01 0.00 0.00 0.00 3 6 0.00 -0.01 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 0.03 0.01 -0.03 -0.06 -0.02 6 6 0.00 0.00 0.01 -0.04 0.00 -0.05 -0.02 -0.01 -0.03 7 1 -0.09 0.10 -0.03 -0.01 0.01 0.00 0.01 -0.01 0.00 8 1 0.06 -0.14 0.06 -0.04 0.08 -0.03 -0.07 0.18 -0.07 9 1 0.18 0.79 0.51 0.03 0.13 0.09 -0.01 -0.05 -0.03 10 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.01 0.01 0.01 -0.01 0.00 -0.01 12 1 0.06 0.12 0.05 -0.18 -0.40 -0.15 0.33 0.73 0.28 13 1 -0.06 0.00 -0.06 0.57 -0.01 0.64 0.31 -0.01 0.35 14 1 0.01 0.03 0.01 -0.02 -0.08 -0.03 0.00 0.02 0.01 15 16 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.03 -0.01 0.02 -0.08 0.02 -0.05 0.10 -0.02 0.06 19 1 0.03 0.07 0.03 0.00 0.01 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2769.2511 2780.2982 2790.1397 Red. masses -- 1.0746 1.0549 1.0542 Frc consts -- 4.8553 4.8043 4.8355 IR Inten -- 205.4727 217.5099 151.8591 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.06 0.03 0.00 0.01 0.00 0.00 0.01 0.00 2 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.06 0.08 -0.02 -0.39 0.46 -0.10 -0.17 0.20 -0.04 8 1 -0.34 0.82 -0.33 0.04 -0.09 0.04 0.02 -0.06 0.02 9 1 0.03 0.12 0.08 -0.01 -0.04 -0.02 -0.01 -0.03 -0.02 10 6 0.01 0.00 0.00 0.05 0.01 0.03 0.02 0.00 0.01 11 6 0.00 0.00 0.00 -0.01 0.02 0.00 0.03 -0.05 0.01 12 1 -0.04 -0.09 -0.03 0.00 0.00 0.00 0.02 0.05 0.02 13 1 -0.13 0.00 -0.15 0.01 0.00 0.01 0.03 0.00 0.03 14 1 0.01 0.02 0.01 -0.10 -0.26 -0.11 0.22 0.58 0.25 15 16 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.03 0.00 -0.02 0.23 -0.03 0.14 -0.53 0.06 -0.32 19 1 -0.03 -0.09 -0.04 -0.22 -0.58 -0.24 -0.10 -0.25 -0.11 ------------------- - 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 16 and mass 31.97207 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 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 -- 1157.698971915.512622101.18892 X 0.99861 -0.02361 0.04716 Y 0.02259 0.99950 0.02199 Z -0.04766 -0.02089 0.99865 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07482 0.04522 0.04122 Rotational constants (GHZ): 1.55890 0.94217 0.85891 1 imaginary frequencies ignored. Zero-point vibrational energy 344896.7 (Joules/Mol) 82.43229 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 82.61 132.25 209.74 252.98 320.70 (Kelvin) 376.57 442.24 473.78 489.34 578.45 617.36 654.50 708.51 791.59 862.16 869.91 1038.17 1127.60 1185.94 1209.95 1242.43 1323.94 1361.00 1366.98 1412.58 1421.64 1476.19 1495.12 1636.36 1649.88 1669.77 1701.46 1790.61 1878.42 1912.02 1934.10 1972.97 2065.02 2158.14 2309.04 2537.77 2544.04 3918.38 3927.25 3936.63 3941.20 3956.74 3984.33 4000.22 4014.38 Zero-point correction= 0.131364 (Hartree/Particle) Thermal correction to Energy= 0.141589 Thermal correction to Enthalpy= 0.142533 Thermal correction to Gibbs Free Energy= 0.095629 Sum of electronic and zero-point Energies= 0.137805 Sum of electronic and thermal Energies= 0.148030 Sum of electronic and thermal Enthalpies= 0.148974 Sum of electronic and thermal Free Energies= 0.102069 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.848 38.738 98.718 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.923 Vibrational 87.071 32.777 27.531 Vibration 1 0.596 1.975 4.544 Vibration 2 0.602 1.955 3.619 Vibration 3 0.617 1.907 2.727 Vibration 4 0.628 1.872 2.372 Vibration 5 0.649 1.806 1.935 Vibration 6 0.669 1.743 1.650 Vibration 7 0.697 1.660 1.376 Vibration 8 0.712 1.617 1.264 Vibration 9 0.720 1.595 1.212 Vibration 10 0.768 1.466 0.955 Vibration 11 0.790 1.407 0.862 Vibration 12 0.813 1.350 0.781 Vibration 13 0.848 1.267 0.677 Vibration 14 0.905 1.139 0.544 Vibration 15 0.957 1.033 0.451 Vibration 16 0.963 1.022 0.442 Q Log10(Q) Ln(Q) Total Bot 0.103247D-43 -43.986123 -101.281790 Total V=0 0.273587D+17 16.437095 37.847809 Vib (Bot) 0.156079D-57 -57.806656 -133.104744 Vib (Bot) 1 0.359767D+01 0.556021 1.280286 Vib (Bot) 2 0.223604D+01 0.349479 0.804704 Vib (Bot) 3 0.139260D+01 0.143828 0.331176 Vib (Bot) 4 0.114394D+01 0.058402 0.134475 Vib (Bot) 5 0.886327D+00 -0.052406 -0.120669 Vib (Bot) 6 0.741481D+00 -0.129900 -0.299105 Vib (Bot) 7 0.616120D+00 -0.210334 -0.484313 Vib (Bot) 8 0.567663D+00 -0.245910 -0.566228 Vib (Bot) 9 0.545917D+00 -0.262874 -0.605289 Vib (Bot) 10 0.442661D+00 -0.353929 -0.814951 Vib (Bot) 11 0.406355D+00 -0.391094 -0.900528 Vib (Bot) 12 0.375473D+00 -0.425422 -0.979569 Vib (Bot) 13 0.335988D+00 -0.473677 -1.090681 Vib (Bot) 14 0.285187D+00 -0.544871 -1.254612 Vib (Bot) 15 0.249380D+00 -0.603138 -1.388777 Vib (Bot) 16 0.245791D+00 -0.609434 -1.403275 Vib (V=0) 0.413582D+03 2.616561 6.024855 Vib (V=0) 1 0.413225D+01 0.616186 1.418822 Vib (V=0) 2 0.279126D+01 0.445800 1.026492 Vib (V=0) 3 0.197964D+01 0.296587 0.682917 Vib (V=0) 4 0.174844D+01 0.242650 0.558721 Vib (V=0) 5 0.151763D+01 0.181167 0.417152 Vib (V=0) 6 0.139431D+01 0.144360 0.332401 Vib (V=0) 7 0.129348D+01 0.111758 0.257333 Vib (V=0) 8 0.125647D+01 0.099151 0.228303 Vib (V=0) 9 0.124029D+01 0.093522 0.215343 Vib (V=0) 10 0.116779D+01 0.067366 0.155117 Vib (V=0) 11 0.114430D+01 0.058541 0.134795 Vib (V=0) 12 0.112528D+01 0.051262 0.118035 Vib (V=0) 13 0.110240D+01 0.042340 0.097491 Vib (V=0) 14 0.107561D+01 0.031656 0.072892 Vib (V=0) 15 0.105874D+01 0.024789 0.057080 Vib (V=0) 16 0.105715D+01 0.024136 0.055574 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.772715D+06 5.888019 13.557665 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000018249 -0.000010620 -0.000029051 2 6 -0.000017570 -0.000010922 0.000039443 3 6 0.000015555 -0.000005128 -0.000008463 4 6 -0.000000831 0.000002210 -0.000000771 5 6 0.000005907 -0.000005938 0.000010941 6 6 0.000004811 0.000029013 0.000002461 7 1 0.000000306 -0.000000412 0.000000588 8 1 0.000003668 -0.000000612 -0.000002172 9 1 0.000018710 0.000015629 -0.000009063 10 6 0.000001400 0.000001442 -0.000002916 11 6 0.000001068 -0.000001587 -0.000001074 12 1 0.000002621 -0.000001966 -0.000005123 13 1 0.000002279 -0.000000230 -0.000001933 14 1 0.000000340 0.000000199 -0.000000116 15 16 -0.000035915 -0.000041942 0.000005290 16 8 -0.000001664 0.000002309 -0.000002510 17 8 0.000017567 0.000029004 0.000004785 18 1 -0.000000199 -0.000000552 0.000000219 19 1 0.000000197 0.000000102 -0.000000534 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041942 RMS 0.000013048 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000041580 RMS 0.000006668 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 --- -0.03954 0.00197 0.00542 0.01030 0.01101 Eigenvalues --- 0.01471 0.01598 0.01781 0.01879 0.01949 Eigenvalues --- 0.02257 0.02423 0.02630 0.03169 0.04167 Eigenvalues --- 0.04362 0.04446 0.04894 0.05909 0.06550 Eigenvalues --- 0.06902 0.07357 0.08521 0.08583 0.09900 Eigenvalues --- 0.10373 0.10654 0.10714 0.10789 0.12765 Eigenvalues --- 0.14660 0.15049 0.16893 0.25871 0.26170 Eigenvalues --- 0.26760 0.26843 0.26967 0.27634 0.27935 Eigenvalues --- 0.28062 0.32374 0.34328 0.35816 0.38358 Eigenvalues --- 0.44617 0.50380 0.51256 0.58651 0.75686 Eigenvalues --- 0.76550 Eigenvectors required to have negative eigenvalues: R6 R13 R20 D1 D11 1 0.73403 0.45098 -0.15663 0.14904 -0.14615 D4 D38 D28 R1 R2 1 0.13779 -0.12790 0.11945 -0.11728 0.11717 Angle between quadratic step and forces= 72.77 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00037238 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62395 -0.00002 0.00000 -0.00002 -0.00002 2.62393 R2 2.66841 0.00002 0.00000 0.00002 0.00002 2.66843 R3 2.05118 0.00000 0.00000 0.00001 0.00001 2.05119 R4 2.81292 -0.00001 0.00000 -0.00001 -0.00001 2.81291 R5 2.06274 -0.00001 0.00000 -0.00003 -0.00003 2.06271 R6 3.67329 -0.00001 0.00000 -0.00024 -0.00024 3.67305 R7 2.81184 0.00000 0.00000 0.00001 0.00001 2.81185 R8 2.53199 0.00000 0.00000 0.00000 0.00000 2.53199 R9 2.79268 0.00000 0.00000 0.00002 0.00002 2.79270 R10 2.53488 0.00000 0.00000 -0.00001 -0.00001 2.53487 R11 2.62299 -0.00002 0.00000 0.00001 0.00001 2.62300 R12 2.06304 0.00000 0.00000 0.00000 0.00000 2.06304 R13 4.35637 -0.00001 0.00000 -0.00045 -0.00045 4.35592 R14 2.06352 0.00000 0.00000 0.00000 0.00000 2.06352 R15 2.04313 0.00000 0.00000 0.00000 0.00000 2.04312 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.03955 0.00000 0.00000 0.00000 0.00000 2.03955 R18 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R19 2.70170 0.00000 0.00000 0.00001 0.00001 2.70171 R20 2.78078 -0.00004 0.00000 -0.00005 -0.00005 2.78073 A1 2.06052 0.00000 0.00000 0.00000 0.00000 2.06052 A2 2.11449 0.00000 0.00000 0.00000 0.00000 2.11449 A3 2.09727 0.00000 0.00000 -0.00002 -0.00002 2.09725 A4 2.08763 0.00000 0.00000 0.00007 0.00007 2.08770 A5 2.11554 0.00000 0.00000 0.00003 0.00003 2.11557 A6 1.70020 0.00000 0.00000 0.00005 0.00005 1.70025 A7 2.04567 0.00000 0.00000 0.00002 0.00002 2.04569 A8 1.58685 -0.00001 0.00000 -0.00013 -0.00013 1.58672 A9 1.66724 -0.00001 0.00000 -0.00034 -0.00034 1.66690 A10 2.01237 0.00000 0.00000 0.00001 0.00001 2.01237 A11 2.10576 0.00000 0.00000 0.00001 0.00001 2.10576 A12 2.16492 0.00000 0.00000 -0.00001 -0.00001 2.16491 A13 2.01073 0.00000 0.00000 -0.00001 -0.00001 2.01072 A14 2.15253 0.00000 0.00000 0.00001 0.00001 2.15254 A15 2.11991 0.00000 0.00000 0.00000 0.00000 2.11991 A16 2.09842 0.00000 0.00000 -0.00005 -0.00005 2.09838 A17 2.03308 0.00000 0.00000 0.00001 0.00001 2.03309 A18 1.58791 -0.00001 0.00000 0.00006 0.00006 1.58796 A19 2.09267 0.00000 0.00000 0.00002 0.00002 2.09269 A20 1.62481 0.00000 0.00000 0.00004 0.00004 1.62485 A21 1.82167 0.00000 0.00000 -0.00006 -0.00006 1.82161 A22 2.09103 0.00000 0.00000 -0.00002 -0.00002 2.09101 A23 2.08281 0.00000 0.00000 0.00000 0.00000 2.08281 A24 2.10141 0.00000 0.00000 0.00001 0.00001 2.10142 A25 2.15578 0.00000 0.00000 0.00000 0.00000 2.15578 A26 2.15454 0.00000 0.00000 0.00000 0.00000 2.15453 A27 1.97287 0.00000 0.00000 0.00000 0.00000 1.97287 A28 2.15391 0.00000 0.00000 0.00000 0.00000 2.15391 A29 2.15854 0.00000 0.00000 0.00000 0.00000 2.15853 A30 1.97067 0.00000 0.00000 0.00000 0.00000 1.97068 A31 1.80399 0.00000 0.00000 0.00000 0.00000 1.80399 A32 1.68401 0.00001 0.00000 0.00015 0.00015 1.68416 A33 2.24482 0.00000 0.00000 0.00004 0.00004 2.24486 A34 2.08087 0.00000 0.00000 -0.00010 -0.00010 2.08077 D1 -0.51196 0.00000 0.00000 0.00007 0.00007 -0.51189 D2 2.91594 -0.00001 0.00000 -0.00041 -0.00041 2.91553 D3 1.15155 0.00000 0.00000 -0.00004 -0.00004 1.15151 D4 2.78760 0.00001 0.00000 0.00017 0.00017 2.78777 D5 -0.06768 -0.00001 0.00000 -0.00030 -0.00030 -0.06798 D6 -1.83207 0.00000 0.00000 0.00006 0.00006 -1.83201 D7 0.00401 0.00000 0.00000 0.00005 0.00005 0.00406 D8 -3.00310 0.00000 0.00000 0.00014 0.00014 -3.00296 D9 2.98925 0.00000 0.00000 -0.00006 -0.00006 2.98920 D10 -0.01785 0.00000 0.00000 0.00004 0.00004 -0.01782 D11 0.53508 0.00000 0.00000 -0.00039 -0.00039 0.53469 D12 -2.58913 -0.00001 0.00000 -0.00054 -0.00054 -2.58967 D13 -2.88156 0.00001 0.00000 0.00007 0.00007 -2.88149 D14 0.27742 0.00001 0.00000 -0.00008 -0.00008 0.27734 D15 -1.19395 0.00000 0.00000 -0.00038 -0.00038 -1.19433 D16 1.96503 0.00000 0.00000 -0.00053 -0.00053 1.96450 D17 -0.89804 0.00000 0.00000 -0.00009 -0.00009 -0.89814 D18 1.19687 0.00000 0.00000 -0.00004 -0.00004 1.19683 D19 -3.03642 0.00000 0.00000 -0.00006 -0.00006 -3.03648 D20 -0.07365 0.00000 0.00000 0.00056 0.00056 -0.07309 D21 3.07304 0.00000 0.00000 0.00053 0.00053 3.07357 D22 3.04990 0.00000 0.00000 0.00071 0.00071 3.05061 D23 -0.08660 0.00000 0.00000 0.00069 0.00069 -0.08592 D24 3.11127 0.00000 0.00000 0.00011 0.00011 3.11138 D25 -0.02720 0.00000 0.00000 0.00011 0.00011 -0.02709 D26 -0.01136 0.00000 0.00000 -0.00005 -0.00005 -0.01140 D27 3.13336 0.00000 0.00000 -0.00005 -0.00005 3.13331 D28 -0.41229 0.00000 0.00000 -0.00046 -0.00046 -0.41275 D29 3.09181 -0.00001 0.00000 -0.00041 -0.00041 3.09140 D30 1.23104 -0.00001 0.00000 -0.00038 -0.00038 1.23066 D31 2.72432 0.00001 0.00000 -0.00043 -0.00043 2.72388 D32 -0.05477 0.00000 0.00000 -0.00039 -0.00039 -0.05515 D33 -1.91554 0.00000 0.00000 -0.00036 -0.00036 -1.91589 D34 3.12878 0.00000 0.00000 0.00004 0.00004 3.12882 D35 0.00046 0.00000 0.00000 0.00006 0.00006 0.00051 D36 -0.00741 0.00000 0.00000 0.00001 0.00001 -0.00740 D37 -3.13574 0.00000 0.00000 0.00003 0.00003 -3.13571 D38 0.46910 0.00000 0.00000 0.00014 0.00014 0.46924 D39 -2.80844 -0.00001 0.00000 0.00005 0.00005 -2.80839 D40 -3.04735 0.00000 0.00000 0.00009 0.00009 -3.04726 D41 -0.04170 0.00000 0.00000 0.00000 0.00000 -0.04170 D42 -1.15306 0.00001 0.00000 0.00006 0.00006 -1.15301 D43 1.85259 0.00000 0.00000 -0.00004 -0.00004 1.85255 D44 2.95033 0.00000 0.00000 -0.00016 -0.00016 2.95018 D45 -1.02429 0.00000 0.00000 -0.00005 -0.00005 -1.02434 D46 -1.23242 0.00000 0.00000 -0.00020 -0.00020 -1.23262 D47 1.07614 0.00000 0.00000 -0.00009 -0.00009 1.07605 D48 0.89606 0.00000 0.00000 -0.00018 -0.00018 0.89588 D49 -3.07856 0.00000 0.00000 -0.00007 -0.00007 -3.07863 D50 -0.11418 0.00000 0.00000 0.00011 0.00011 -0.11408 D51 1.85561 0.00001 0.00000 0.00026 0.00026 1.85587 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001437 0.001800 YES RMS Displacement 0.000372 0.001200 YES Predicted change in Energy=-2.142872D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3885 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4121 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0854 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4885 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0916 -DE/DX = 0.0 ! ! R6 R(2,17) 1.9438 -DE/DX = 0.0 ! ! R7 R(3,4) 1.488 -DE/DX = 0.0 ! ! R8 R(3,10) 1.3399 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4778 -DE/DX = 0.0 ! ! R10 R(4,11) 1.3414 -DE/DX = 0.0 ! ! R11 R(5,6) 1.388 -DE/DX = 0.0 ! ! R12 R(5,12) 1.0917 -DE/DX = 0.0 ! ! R13 R(5,15) 2.3053 -DE/DX = 0.0 ! ! R14 R(6,13) 1.092 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0812 -DE/DX = 0.0 ! ! R16 R(10,19) 1.0808 -DE/DX = 0.0 ! ! R17 R(11,14) 1.0793 -DE/DX = 0.0 ! ! R18 R(11,18) 1.0793 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4297 -DE/DX = 0.0 ! ! R20 R(15,17) 1.4715 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.0592 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.1512 -DE/DX = 0.0 ! ! A3 A(6,1,8) 120.1645 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.6126 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.2112 -DE/DX = 0.0 ! ! A6 A(1,2,17) 97.4141 -DE/DX = 0.0 ! ! A7 A(3,2,9) 117.2084 -DE/DX = 0.0 ! ! A8 A(3,2,17) 90.9198 -DE/DX = 0.0 ! ! A9 A(9,2,17) 95.526 -DE/DX = 0.0 ! ! A10 A(2,3,4) 115.3001 -DE/DX = 0.0 ! ! A11 A(2,3,10) 120.651 -DE/DX = 0.0 ! ! A12 A(4,3,10) 124.0408 -DE/DX = 0.0 ! ! A13 A(3,4,5) 115.2063 -DE/DX = 0.0 ! ! A14 A(3,4,11) 123.331 -DE/DX = 0.0 ! ! A15 A(5,4,11) 121.462 -DE/DX = 0.0 ! ! A16 A(4,5,6) 120.2308 -DE/DX = 0.0 ! ! A17 A(4,5,12) 116.4869 -DE/DX = 0.0 ! ! A18 A(4,5,15) 90.9804 -DE/DX = 0.0 ! ! A19 A(6,5,12) 119.9012 -DE/DX = 0.0 ! ! A20 A(6,5,15) 93.0949 -DE/DX = 0.0 ! ! A21 A(12,5,15) 104.374 -DE/DX = 0.0 ! ! A22 A(1,6,5) 119.8072 -DE/DX = 0.0 ! ! A23 A(1,6,13) 119.3363 -DE/DX = 0.0 ! ! A24 A(5,6,13) 120.4017 -DE/DX = 0.0 ! ! A25 A(3,10,7) 123.5168 -DE/DX = 0.0 ! ! A26 A(3,10,19) 123.4459 -DE/DX = 0.0 ! ! A27 A(7,10,19) 113.0371 -DE/DX = 0.0 ! ! A28 A(4,11,14) 123.4099 -DE/DX = 0.0 ! ! A29 A(4,11,18) 123.675 -DE/DX = 0.0 ! ! A30 A(14,11,18) 112.9112 -DE/DX = 0.0 ! ! A31 A(5,15,16) 103.361 -DE/DX = 0.0 ! ! A32 A(5,15,17) 96.4866 -DE/DX = 0.0 ! ! A33 A(16,15,17) 128.6189 -DE/DX = 0.0 ! ! A34 A(2,17,15) 119.225 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -29.3331 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 167.0712 -DE/DX = 0.0 ! ! D3 D(6,1,2,17) 65.9791 -DE/DX = 0.0 ! ! D4 D(8,1,2,3) 159.7178 -DE/DX = 0.0 ! ! D5 D(8,1,2,9) -3.8779 -DE/DX = 0.0 ! ! D6 D(8,1,2,17) -104.97 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.2297 -DE/DX = 0.0 ! ! D8 D(2,1,6,13) -172.0647 -DE/DX = 0.0 ! ! D9 D(8,1,6,5) 171.2715 -DE/DX = 0.0 ! ! D10 D(8,1,6,13) -1.023 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 30.6578 -DE/DX = 0.0 ! ! D12 D(1,2,3,10) -148.3462 -DE/DX = 0.0 ! ! D13 D(9,2,3,4) -165.101 -DE/DX = 0.0 ! ! D14 D(9,2,3,10) 15.895 -DE/DX = 0.0 ! ! D15 D(17,2,3,4) -68.4081 -DE/DX = 0.0 ! ! D16 D(17,2,3,10) 112.5879 -DE/DX = 0.0 ! ! D17 D(1,2,17,15) -51.4541 -DE/DX = 0.0 ! ! D18 D(3,2,17,15) 68.5759 -DE/DX = 0.0 ! ! D19 D(9,2,17,15) -173.974 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) -4.2197 -DE/DX = 0.0 ! ! D21 D(2,3,4,11) 176.072 -DE/DX = 0.0 ! ! D22 D(10,3,4,5) 174.7463 -DE/DX = 0.0 ! ! D23 D(10,3,4,11) -4.962 -DE/DX = 0.0 ! ! D24 D(2,3,10,7) 178.2626 -DE/DX = 0.0 ! ! D25 D(2,3,10,19) -1.5586 -DE/DX = 0.0 ! ! D26 D(4,3,10,7) -0.6507 -DE/DX = 0.0 ! ! D27 D(4,3,10,19) 179.5281 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) -23.6225 -DE/DX = 0.0 ! ! D29 D(3,4,5,12) 177.1479 -DE/DX = 0.0 ! ! D30 D(3,4,5,15) 70.5334 -DE/DX = 0.0 ! ! D31 D(11,4,5,6) 156.0918 -DE/DX = 0.0 ! ! D32 D(11,4,5,12) -3.1378 -DE/DX = 0.0 ! ! D33 D(11,4,5,15) -109.7523 -DE/DX = 0.0 ! ! D34 D(3,4,11,14) 179.266 -DE/DX = 0.0 ! ! D35 D(3,4,11,18) 0.0261 -DE/DX = 0.0 ! ! D36 D(5,4,11,14) -0.4246 -DE/DX = 0.0 ! ! D37 D(5,4,11,18) -179.6645 -DE/DX = 0.0 ! ! D38 D(4,5,6,1) 26.8772 -DE/DX = 0.0 ! ! D39 D(4,5,6,13) -160.9116 -DE/DX = 0.0 ! ! D40 D(12,5,6,1) -174.6005 -DE/DX = 0.0 ! ! D41 D(12,5,6,13) -2.3893 -DE/DX = 0.0 ! ! D42 D(15,5,6,1) -66.0656 -DE/DX = 0.0 ! ! D43 D(15,5,6,13) 106.1455 -DE/DX = 0.0 ! ! D44 D(4,5,15,16) 169.0415 -DE/DX = 0.0 ! ! D45 D(4,5,15,17) -58.6875 -DE/DX = 0.0 ! ! D46 D(6,5,15,16) -70.6126 -DE/DX = 0.0 ! ! D47 D(6,5,15,17) 61.6584 -DE/DX = 0.0 ! ! D48 D(12,5,15,16) 51.3404 -DE/DX = 0.0 ! ! D49 D(12,5,15,17) -176.3886 -DE/DX = 0.0 ! ! D50 D(5,15,17,2) -6.5423 -DE/DX = 0.0 ! ! 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BUT AS IT ISN'T, IT AIN'T.... THAT'S LOGIC..... ALICE THROUGH THE LOOKING GLASS Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 08 14:13:22 2018.