Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9108. 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 30-Nov-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex3exoTS.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine gfprint pop=full ---------------------------------------------------------------------- 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; -------- ex3exoTS -------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.09426 1.22047 -0.12608 C 0.86475 0.79375 0.52623 C 0.60158 -0.63348 0.63788 C 1.60566 -1.54836 0.10133 C 2.74744 -1.0933 -0.46911 C 3.00071 0.3257 -0.58994 H 2.26262 2.29421 -0.2159 H 1.40559 -2.61457 0.1972 H 3.50433 -1.77761 -0.85264 H 3.929 0.64077 -1.06052 C -0.60203 -1.11064 1.09405 H -1.23428 -0.56444 1.78336 C -0.09817 1.71491 0.87343 H -0.01284 2.76131 0.60153 H -0.88821 1.51608 1.58965 H -0.83968 -2.16536 1.08321 S -1.98747 -0.15526 -0.61703 O -3.25463 -0.64784 -0.1836 O -1.44691 1.19527 -0.50892 Add virtual bond connecting atoms O19 and C13 Dist= 3.78D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4558 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3555 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0906 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4556 calculate D2E/DX2 analytically ! ! R5 R(2,13) 1.3771 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4605 calculate D2E/DX2 analytically ! ! R7 R(3,11) 1.3727 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.355 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.089 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4465 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0901 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0874 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.0832 calculate D2E/DX2 analytically ! ! R14 R(11,16) 1.0812 calculate D2E/DX2 analytically ! ! R15 R(13,14) 1.0845 calculate D2E/DX2 analytically ! ! R16 R(13,15) 1.0847 calculate D2E/DX2 analytically ! ! R17 R(13,19) 2.0 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.427 calculate D2E/DX2 analytically ! ! R19 R(17,19) 1.4587 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 121.6423 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 117.1229 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.2308 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.326 calculate D2E/DX2 analytically ! ! A5 A(1,2,13) 120.4951 calculate D2E/DX2 analytically ! ! A6 A(3,2,13) 120.6731 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.4992 calculate D2E/DX2 analytically ! ! A8 A(2,3,11) 121.6575 calculate D2E/DX2 analytically ! ! A9 A(4,3,11) 120.4722 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 121.5723 calculate D2E/DX2 analytically ! ! A11 A(3,4,8) 117.0419 calculate D2E/DX2 analytically ! ! A12 A(5,4,8) 121.3753 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.807 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 121.4906 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 117.7024 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.1249 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 121.8496 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 118.0255 calculate D2E/DX2 analytically ! ! A19 A(3,11,12) 123.2288 calculate D2E/DX2 analytically ! ! A20 A(3,11,16) 121.9021 calculate D2E/DX2 analytically ! ! A21 A(12,11,16) 111.7148 calculate D2E/DX2 analytically ! ! A22 A(2,13,14) 121.8158 calculate D2E/DX2 analytically ! ! A23 A(2,13,15) 123.5828 calculate D2E/DX2 analytically ! ! A24 A(2,13,19) 97.0933 calculate D2E/DX2 analytically ! ! A25 A(14,13,15) 113.5597 calculate D2E/DX2 analytically ! ! A26 A(14,13,19) 97.4964 calculate D2E/DX2 analytically ! ! A27 A(15,13,19) 85.2726 calculate D2E/DX2 analytically ! ! A28 A(18,17,19) 128.7677 calculate D2E/DX2 analytically ! ! A29 A(13,19,17) 122.7981 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -1.8527 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,13) -173.7493 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 178.8691 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,13) 6.9725 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 1.3095 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) -178.8027 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -179.4418 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) 0.446 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.8808 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,11) -172.1541 calculate D2E/DX2 analytically ! ! D11 D(13,2,3,4) 172.7624 calculate D2E/DX2 analytically ! ! D12 D(13,2,3,11) -0.2725 calculate D2E/DX2 analytically ! ! D13 D(1,2,13,14) 5.2332 calculate D2E/DX2 analytically ! ! D14 D(1,2,13,15) -162.3347 calculate D2E/DX2 analytically ! ! D15 D(1,2,13,19) 108.6433 calculate D2E/DX2 analytically ! ! D16 D(3,2,13,14) -166.472 calculate D2E/DX2 analytically ! ! D17 D(3,2,13,15) 25.96 calculate D2E/DX2 analytically ! ! D18 D(3,2,13,19) -63.062 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,5) 0.6028 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,8) 179.4414 calculate D2E/DX2 analytically ! ! D21 D(11,3,4,5) 173.7244 calculate D2E/DX2 analytically ! ! D22 D(11,3,4,8) -7.437 calculate D2E/DX2 analytically ! ! D23 D(2,3,11,12) -28.1668 calculate D2E/DX2 analytically ! ! D24 D(2,3,11,16) 173.5846 calculate D2E/DX2 analytically ! ! D25 D(4,3,11,12) 159.0026 calculate D2E/DX2 analytically ! ! D26 D(4,3,11,16) 0.754 calculate D2E/DX2 analytically ! ! D27 D(3,4,5,6) -1.2019 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,9) 178.8596 calculate D2E/DX2 analytically ! ! D29 D(8,4,5,6) -179.9903 calculate D2E/DX2 analytically ! ! D30 D(8,4,5,9) 0.0712 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 0.2424 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,10) -179.6497 calculate D2E/DX2 analytically ! ! D33 D(9,5,6,1) -179.8168 calculate D2E/DX2 analytically ! ! D34 D(9,5,6,10) 0.2911 calculate D2E/DX2 analytically ! ! D35 D(2,13,19,17) 57.6963 calculate D2E/DX2 analytically ! ! D36 D(14,13,19,17) -178.7849 calculate D2E/DX2 analytically ! ! D37 D(15,13,19,17) -65.6035 calculate D2E/DX2 analytically ! ! D38 D(18,17,19,13) 102.2819 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 96 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.094257 1.220472 -0.126075 2 6 0 0.864749 0.793745 0.526226 3 6 0 0.601579 -0.633482 0.637877 4 6 0 1.605664 -1.548364 0.101334 5 6 0 2.747443 -1.093299 -0.469110 6 6 0 3.000708 0.325697 -0.589935 7 1 0 2.262625 2.294209 -0.215897 8 1 0 1.405594 -2.614572 0.197195 9 1 0 3.504330 -1.777612 -0.852644 10 1 0 3.929000 0.640771 -1.060522 11 6 0 -0.602025 -1.110644 1.094047 12 1 0 -1.234282 -0.564438 1.783359 13 6 0 -0.098172 1.714911 0.873430 14 1 0 -0.012836 2.761305 0.601528 15 1 0 -0.888205 1.516081 1.589649 16 1 0 -0.839681 -2.165356 1.083210 17 16 0 -1.987466 -0.155255 -0.617031 18 8 0 -3.254632 -0.647841 -0.183598 19 8 0 -1.446907 1.195274 -0.508920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.455776 0.000000 3 C 2.499771 1.455576 0.000000 4 C 2.820796 2.492983 1.460505 0.000000 5 C 2.428551 2.845376 2.457963 1.355046 0.000000 6 C 1.355523 2.455037 2.860658 2.436412 1.446476 7 H 1.090563 2.180870 3.472662 3.911215 3.431381 8 H 3.909773 3.466612 2.182970 1.089044 2.135133 9 H 3.391860 3.934533 3.457839 2.137185 1.090074 10 H 2.139048 3.454100 3.947152 3.397074 2.180102 11 C 3.767325 2.469928 1.372748 2.459872 3.696309 12 H 4.232141 2.798388 2.165013 3.444214 4.605154 13 C 2.459721 1.377067 2.461724 3.761403 4.217343 14 H 2.709873 2.155718 3.450131 4.630657 4.860389 15 H 3.453429 2.173818 2.783154 4.222000 4.925981 16 H 4.640495 3.459999 2.149928 2.706376 4.052957 17 S 4.335219 3.216017 2.916616 3.920126 4.829200 18 O 5.666085 4.421687 3.942764 4.951223 6.025351 19 O 3.561888 2.564470 2.975867 4.149476 4.778255 6 7 8 9 10 6 C 0.000000 7 H 2.135348 0.000000 8 H 3.436444 5.000128 0.000000 9 H 2.178660 4.304301 2.491457 0.000000 10 H 1.087405 2.494805 4.306587 2.464170 0.000000 11 C 4.228304 4.638448 2.663959 4.593104 5.314114 12 H 4.935586 4.939357 3.699718 5.556505 6.016616 13 C 3.697893 2.663753 4.632821 5.306135 4.594786 14 H 4.053791 2.462536 5.574539 5.923415 4.774636 15 H 4.614244 3.713921 4.925722 6.008958 5.567319 16 H 4.873741 5.585669 2.455214 4.771615 5.933823 17 S 5.011380 4.921794 4.268965 5.731263 5.986227 18 O 6.343671 6.252745 5.072548 6.885316 7.350788 19 O 4.532550 3.879968 4.811475 5.785408 5.432505 11 12 13 14 15 11 C 0.000000 12 H 1.083162 0.000000 13 C 2.878594 2.704468 0.000000 14 H 3.947367 3.734866 1.084506 0.000000 15 H 2.688346 2.117983 1.084737 1.814728 0.000000 16 H 1.081210 1.791328 3.956048 5.018733 3.716425 17 S 2.400001 2.548841 3.047692 3.726979 2.978452 18 O 2.980417 2.820938 4.082052 4.769480 3.664279 19 O 2.932676 2.897644 2.000000 2.396269 2.195235 16 17 18 19 16 H 0.000000 17 S 2.872061 0.000000 18 O 3.120840 1.426960 0.000000 19 O 3.767948 1.458705 2.602072 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 2.094257 1.220472 -0.126075 2 6 0 0.864749 0.793745 0.526226 3 6 0 0.601579 -0.633482 0.637877 4 6 0 1.605664 -1.548364 0.101334 5 6 0 2.747443 -1.093299 -0.469110 6 6 0 3.000708 0.325697 -0.589935 7 1 0 2.262625 2.294209 -0.215897 8 1 0 1.405594 -2.614572 0.197195 9 1 0 3.504330 -1.777612 -0.852644 10 1 0 3.929000 0.640771 -1.060522 11 6 0 -0.602025 -1.110644 1.094047 12 1 0 -1.234282 -0.564438 1.783359 13 6 0 -0.098172 1.714911 0.873430 14 1 0 -0.012836 2.761305 0.601528 15 1 0 -0.888205 1.516081 1.589649 16 1 0 -0.839681 -2.165356 1.083210 17 16 0 -1.987466 -0.155255 -0.617031 18 8 0 -3.254632 -0.647840 -0.183598 19 8 0 -1.446907 1.195274 -0.508920 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0168148 0.6905620 0.5924271 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 3.957572561969 2.306357622575 -0.238247265152 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 1.634139068423 1.499960733806 0.994422981056 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 1.136819523112 -1.197107366848 1.205412793518 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 3.034264982817 -2.925984015121 0.191493465002 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 5.191914698783 -2.066036047594 -0.886489469146 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 5.670516504908 0.615477719473 -1.114815629152 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 4.275742211441 4.335426453699 -0.407986245860 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 2.656187237162 -4.940825091106 0.372644501826 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 6.622223689412 -3.359200375897 -1.611263691796 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 H10 Shell 10 S 6 bf 28 - 28 7.424734226661 1.210881083635 -2.004096180848 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 C11 Shell 11 SP 6 bf 29 - 32 -1.137662515957 -2.098812598918 2.067449163557 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 33 - 33 -2.332454969505 -1.066632705499 3.370060063668 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 C13 Shell 13 SP 6 bf 34 - 37 -0.185517703343 3.240712411900 1.650543453298 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 H14 Shell 14 S 6 bf 38 - 38 -0.024255800247 5.218110479926 1.136723138314 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 H15 Shell 15 S 6 bf 39 - 39 -1.678463753715 2.864978341434 3.004001214467 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 H16 Shell 16 S 6 bf 40 - 40 -1.586767505474 -4.091929374881 2.046970201455 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 S17 Shell 17 SPD 6 bf 41 - 49 -3.755766365743 -0.293388728964 -1.166019648449 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 O18 Shell 18 SP 6 bf 50 - 53 -6.150363180718 -1.224241082705 -0.346949981494 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 O19 Shell 19 SP 6 bf 54 - 57 -2.734257595296 2.258741094765 -0.961719466496 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 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4722171534 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) = -0.356305442568E-02 A.U. after 22 cycles NFock= 21 Conv=0.73D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.65D-03 Max=6.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.31D-03 Max=9.05D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.46D-04 Max=5.80D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.52D-05 Max=8.69D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.89D-05 Max=2.84D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.75D-06 Max=9.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.50D-06 Max=2.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.12D-07 Max=6.36D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 44 RMS=1.66D-07 Max=1.27D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=3.48D-08 Max=3.38D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.97D-09 Max=5.18D-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 -- -1.17036 -1.10101 -1.08252 -1.01650 -0.99012 Alpha occ. eigenvalues -- -0.90386 -0.84756 -0.77480 -0.75076 -0.71701 Alpha occ. eigenvalues -- -0.63538 -0.61215 -0.59172 -0.56592 -0.54708 Alpha occ. eigenvalues -- -0.54127 -0.52933 -0.51817 -0.51250 -0.49642 Alpha occ. eigenvalues -- -0.48080 -0.45684 -0.44770 -0.43499 -0.42975 Alpha occ. eigenvalues -- -0.39918 -0.37750 -0.34517 -0.31022 Alpha virt. eigenvalues -- -0.03512 -0.01762 0.02046 0.03126 0.04162 Alpha virt. eigenvalues -- 0.08912 0.09988 0.14109 0.14240 0.15935 Alpha virt. eigenvalues -- 0.16800 0.18096 0.18656 0.19130 0.20449 Alpha virt. eigenvalues -- 0.20629 0.20947 0.21162 0.21440 0.22159 Alpha virt. eigenvalues -- 0.22342 0.22483 0.23728 0.27422 0.28384 Alpha virt. eigenvalues -- 0.28940 0.29534 0.32617 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17036 -1.10101 -1.08252 -1.01650 -0.99012 1 1 C 1S 0.01058 0.29836 -0.17682 0.11999 0.39357 2 1PX -0.00653 -0.03370 -0.00624 0.14343 -0.02132 3 1PY -0.00447 -0.09735 0.06326 -0.08570 0.00347 4 1PZ 0.00225 0.01579 0.00074 -0.07150 0.01104 5 2 C 1S 0.04346 0.37735 -0.13157 -0.30010 0.26596 6 1PX -0.02036 0.00900 -0.05760 0.17298 0.04881 7 1PY -0.01101 -0.05490 0.03367 -0.02655 0.20925 8 1PZ 0.00158 -0.02367 0.01861 -0.07345 -0.03524 9 3 C 1S 0.06092 0.37361 -0.14622 -0.26374 -0.32843 10 1PX -0.02723 0.03635 -0.05427 0.15093 0.04114 11 1PY 0.00754 0.04771 -0.00022 -0.07107 0.18912 12 1PZ -0.00136 -0.03216 0.02122 -0.06486 -0.00460 13 4 C 1S 0.01759 0.29557 -0.18322 0.15808 -0.36664 14 1PX -0.00928 0.00408 -0.02427 0.15956 0.05068 15 1PY 0.00753 0.10749 -0.05837 0.02070 -0.01225 16 1PZ 0.00307 -0.00217 0.01004 -0.07864 -0.02466 17 5 C 1S 0.00674 0.27192 -0.19540 0.37666 -0.14040 18 1PX -0.00465 -0.07977 0.04661 -0.01871 0.09285 19 1PY 0.00184 0.05804 -0.03843 0.06042 0.10567 20 1PZ 0.00200 0.04003 -0.02410 0.00991 -0.04566 21 6 C 1S 0.00565 0.26694 -0.19028 0.35307 0.20174 22 1PX -0.00410 -0.09500 0.05633 -0.03537 -0.05592 23 1PY -0.00084 -0.02165 0.01846 -0.06361 0.12932 24 1PZ 0.00172 0.04772 -0.02912 0.01797 0.02909 25 7 H 1S 0.00296 0.09315 -0.05337 0.02459 0.18154 26 8 H 1S 0.00667 0.08990 -0.05629 0.04274 -0.16910 27 9 H 1S 0.00116 0.07805 -0.06029 0.14538 -0.05741 28 10 H 1S 0.00087 0.07552 -0.05785 0.13418 0.08150 29 11 C 1S 0.08313 0.17229 -0.04691 -0.29052 -0.31359 30 1PX -0.01459 0.08819 -0.02986 -0.06900 -0.10642 31 1PY 0.02676 0.04845 0.00278 -0.06654 0.00881 32 1PZ -0.02409 -0.03415 0.00867 0.01683 0.04110 33 12 H 1S 0.05105 0.06316 -0.01160 -0.13338 -0.09775 34 13 C 1S 0.03816 0.20617 -0.01078 -0.36186 0.29153 35 1PX -0.00882 0.05329 -0.04602 -0.05324 0.08709 36 1PY -0.02410 -0.07817 0.00557 0.08557 -0.00902 37 1PZ -0.00531 -0.03061 -0.00687 0.00453 -0.03575 38 14 H 1S 0.00874 0.06954 -0.00386 -0.12848 0.13966 39 15 H 1S 0.03008 0.08177 0.01113 -0.15919 0.08868 40 16 H 1S 0.02993 0.05239 -0.02323 -0.09681 -0.14006 41 17 S 1S 0.62223 -0.02189 0.05088 0.03813 -0.00993 42 1PX -0.15899 0.17999 0.26905 -0.00365 -0.03749 43 1PY 0.11374 0.12847 0.30854 0.08975 0.01623 44 1PZ 0.12586 -0.01000 -0.04346 -0.04287 -0.01225 45 1D 0 -0.05494 0.00165 -0.01143 -0.01102 -0.00257 46 1D+1 -0.02878 0.01879 0.02648 -0.00223 -0.00439 47 1D-1 -0.00784 0.00939 0.01684 0.00121 0.00207 48 1D+2 0.00788 -0.03090 -0.06788 -0.01797 0.00380 49 1D-2 0.07614 -0.00415 0.00955 0.01046 0.00574 50 18 O 1S 0.48963 -0.28243 -0.46196 -0.03987 0.04977 51 1PX 0.23929 -0.08284 -0.12423 -0.01070 0.00358 52 1PY 0.11963 -0.02681 -0.02210 0.01167 0.00924 53 1PZ -0.06819 0.03631 0.04767 -0.00831 -0.00826 54 19 O 1S 0.39436 0.24110 0.58023 0.14644 0.03251 55 1PX -0.10510 0.01512 -0.05182 -0.07085 0.02222 56 1PY -0.20882 -0.06542 -0.16983 -0.05248 0.01792 57 1PZ 0.00882 0.01571 -0.01408 -0.05431 0.01988 6 7 8 9 10 O O O O O Eigenvalues -- -0.90386 -0.84756 -0.77480 -0.75076 -0.71701 1 1 C 1S -0.29922 -0.16466 -0.27988 0.08692 -0.11155 2 1PX -0.13696 0.16560 -0.07100 -0.13295 0.20988 3 1PY 0.04359 -0.01885 -0.18599 0.06582 -0.06050 4 1PZ 0.06710 -0.08932 0.03940 0.07207 -0.10859 5 2 C 1S 0.09046 -0.21144 0.23599 0.11131 -0.16924 6 1PX -0.15059 -0.18176 -0.09564 0.07481 -0.12702 7 1PY 0.13224 0.09984 -0.27635 0.10943 -0.07111 8 1PZ 0.06501 0.08329 0.05781 -0.02694 0.07208 9 3 C 1S -0.15996 -0.15771 0.18583 -0.16730 0.14156 10 1PX 0.14283 -0.24010 0.01131 -0.05172 0.11391 11 1PY 0.04246 -0.04507 0.32391 0.06214 -0.11385 12 1PZ -0.05884 0.10717 0.00633 0.00234 -0.07544 13 4 C 1S 0.26573 -0.21143 -0.29933 -0.01842 0.13359 14 1PX 0.18193 0.11139 0.03151 0.14956 -0.20629 15 1PY -0.02915 -0.04704 0.19643 -0.05702 0.03286 16 1PZ -0.08991 -0.06144 -0.01127 -0.08296 0.10225 17 5 C 1S 0.31649 0.25513 0.11568 0.12770 -0.20418 18 1PX -0.07748 0.18181 0.14359 -0.00493 -0.05701 19 1PY -0.16062 0.09936 0.16737 -0.11973 0.13268 20 1PZ 0.03821 -0.09320 -0.07011 -0.00049 0.02863 21 6 C 1S -0.24121 0.31912 0.08960 -0.15464 0.20080 22 1PX 0.04313 0.12924 0.06720 -0.04850 0.07499 23 1PY -0.20963 -0.12455 -0.23023 -0.04859 0.11665 24 1PZ -0.02363 -0.06813 -0.03372 0.02497 -0.03867 25 7 H 1S -0.12408 -0.06369 -0.24638 0.06249 -0.06238 26 8 H 1S 0.11140 -0.08101 -0.25463 0.00429 0.06956 27 9 H 1S 0.16032 0.17104 0.06414 0.10080 -0.17558 28 10 H 1S -0.11560 0.20320 0.04440 -0.10965 0.16178 29 11 C 1S -0.32101 0.33743 -0.16479 0.09824 -0.24794 30 1PX -0.04166 -0.08739 0.06323 -0.15473 0.12861 31 1PY -0.00218 0.00632 0.15690 -0.00349 0.03402 32 1PZ 0.01269 0.05239 -0.02802 0.01518 -0.11288 33 12 H 1S -0.12558 0.21373 -0.07083 0.10295 -0.18489 34 13 C 1S 0.38324 0.25308 -0.15211 -0.07426 0.21881 35 1PX 0.01033 -0.10325 0.04617 0.13813 -0.12545 36 1PY 0.00631 0.03896 -0.18535 -0.04175 0.09331 37 1PZ 0.00127 0.05601 0.00184 -0.00116 0.10956 38 14 H 1S 0.17804 0.12450 -0.17669 -0.05590 0.13557 39 15 H 1S 0.16641 0.18581 -0.07722 -0.08611 0.18413 40 16 H 1S -0.14129 0.16300 -0.17417 0.07005 -0.15482 41 17 S 1S -0.04161 0.00728 0.04114 0.43709 0.28238 42 1PX -0.04143 0.04138 0.00366 0.07490 0.00182 43 1PY 0.01305 -0.04946 0.01478 -0.03099 -0.00076 44 1PZ -0.01148 0.06429 -0.02099 -0.00785 -0.03816 45 1D 0 -0.00197 0.01104 -0.00306 0.00735 0.00030 46 1D+1 -0.00437 0.00650 -0.00015 0.00650 0.00159 47 1D-1 0.00409 0.00183 0.00013 -0.00294 0.00673 48 1D+2 0.00677 0.00544 0.00043 -0.00967 0.00304 49 1D-2 0.00507 -0.00901 0.00374 -0.00721 -0.00232 50 18 O 1S 0.06923 -0.03676 -0.02400 -0.43123 -0.26402 51 1PX -0.00693 0.01443 0.00814 0.19900 0.14033 52 1PY 0.00703 -0.01328 0.01057 0.05813 0.06587 53 1PZ -0.00733 0.02444 -0.01369 -0.05189 -0.07023 54 19 O 1S 0.05120 -0.03828 -0.07143 -0.43065 -0.26622 55 1PX 0.04155 0.05035 -0.01815 -0.09773 -0.04940 56 1PY 0.04280 0.02381 -0.05924 -0.25958 -0.13737 57 1PZ 0.04376 0.07307 -0.02810 -0.05463 0.02241 11 12 13 14 15 O O O O O Eigenvalues -- -0.63538 -0.61215 -0.59172 -0.56592 -0.54708 1 1 C 1S -0.00096 0.07678 0.17447 0.00399 0.00045 2 1PX -0.00955 0.24659 0.02810 -0.07714 -0.00953 3 1PY 0.27815 0.07131 0.22866 0.03789 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0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PX 1.49192 52 1PY 0.00000 1.62103 53 1PZ 0.00000 0.00000 1.63739 54 19 O 1S 0.00000 0.00000 0.00000 1.88493 55 1PX 0.00000 0.00000 0.00000 0.00000 1.61485 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 1PY 1.50717 57 1PZ 0.00000 1.62117 Gross orbital populations: 1 1 1 C 1S 1.10906 2 1PX 0.95996 3 1PY 1.05421 4 1PZ 0.94072 5 2 C 1S 1.08662 6 1PX 0.99749 7 1PY 0.98133 8 1PZ 1.09765 9 3 C 1S 1.08721 10 1PX 0.90549 11 1PY 0.92773 12 1PZ 0.87219 13 4 C 1S 1.11331 14 1PX 1.01283 15 1PY 1.07874 16 1PZ 1.05599 17 5 C 1S 1.10794 18 1PX 1.00087 19 1PY 0.99930 20 1PZ 0.94688 21 6 C 1S 1.10513 22 1PX 1.06668 23 1PY 0.98938 24 1PZ 1.06509 25 7 H 1S 0.85842 26 8 H 1S 0.84003 27 9 H 1S 0.85962 28 10 H 1S 0.84602 29 11 C 1S 1.12769 30 1PX 1.08626 31 1PY 1.17136 32 1PZ 1.16306 33 12 H 1S 0.82394 34 13 C 1S 1.13804 35 1PX 0.95110 36 1PY 1.06790 37 1PZ 0.90910 38 14 H 1S 0.85334 39 15 H 1S 0.85568 40 16 H 1S 0.82485 41 17 S 1S 1.88306 42 1PX 0.80058 43 1PY 0.82673 44 1PZ 0.82665 45 1D 0 0.07412 46 1D+1 0.05243 47 1D-1 0.04507 48 1D+2 0.09511 49 1D-2 0.20492 50 18 O 1S 1.87462 51 1PX 1.49192 52 1PY 1.62103 53 1PZ 1.63739 54 19 O 1S 1.88493 55 1PX 1.61485 56 1PY 1.50717 57 1PZ 1.62117 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.063956 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.163092 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.792620 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.260876 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.054991 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.226278 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 0.858425 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.840029 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.859624 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.846021 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.548368 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.823935 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 H 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 C 4.066140 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.853339 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.855683 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.824848 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.808696 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.624958 19 O 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 H 0.000000 11 C 0.000000 12 H 0.000000 13 C 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.628122 Mulliken charges: 1 1 C -0.063956 2 C -0.163092 3 C 0.207380 4 C -0.260876 5 C -0.054991 6 C -0.226278 7 H 0.141575 8 H 0.159971 9 H 0.140376 10 H 0.153979 11 C -0.548368 12 H 0.176065 13 C -0.066140 14 H 0.146661 15 H 0.144317 16 H 0.175152 17 S 1.191304 18 O -0.624958 19 O -0.628122 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.077619 2 C -0.163092 3 C 0.207380 4 C -0.100905 5 C 0.085385 6 C -0.072298 11 C -0.197151 13 C 0.224838 17 S 1.191304 18 O -0.624958 19 O -0.628122 APT charges: 1 1 C -0.063956 2 C -0.163092 3 C 0.207380 4 C -0.260876 5 C -0.054991 6 C -0.226278 7 H 0.141575 8 H 0.159971 9 H 0.140376 10 H 0.153979 11 C -0.548368 12 H 0.176065 13 C -0.066140 14 H 0.146661 15 H 0.144317 16 H 0.175152 17 S 1.191304 18 O -0.624958 19 O -0.628122 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.077619 2 C -0.163092 3 C 0.207380 4 C -0.100905 5 C 0.085385 6 C -0.072298 11 C -0.197151 13 C 0.224838 17 S 1.191304 18 O -0.624958 19 O -0.628122 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.4834 Y= 0.7206 Z= -0.5293 Tot= 2.6394 N-N= 3.374722171534D+02 E-N=-6.034657378740D+02 KE=-3.431266856039D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.170361 -0.901142 2 O -1.101013 -1.065128 3 O -1.082522 -0.909472 4 O -1.016501 -1.013613 5 O -0.990123 -1.003107 6 O -0.903857 -0.908312 7 O -0.847563 -0.860601 8 O -0.774797 -0.776466 9 O -0.750755 -0.651074 10 O -0.717014 -0.690370 11 O -0.635379 -0.620678 12 O -0.612149 -0.578164 13 O -0.591722 -0.608537 14 O -0.565921 -0.452215 15 O -0.547076 -0.408038 16 O -0.541267 -0.436633 17 O -0.529328 -0.525340 18 O -0.518165 -0.431552 19 O -0.512502 -0.528125 20 O -0.496425 -0.472586 21 O -0.480802 -0.444091 22 O -0.456841 -0.436647 23 O -0.447697 -0.340895 24 O -0.434988 -0.429702 25 O -0.429751 -0.288182 26 O -0.399176 -0.383633 27 O -0.377497 -0.365088 28 O -0.345167 -0.288208 29 O -0.310217 -0.338736 30 V -0.035123 -0.290325 31 V -0.017615 -0.168607 32 V 0.020459 -0.145764 33 V 0.031259 -0.252719 34 V 0.041622 -0.204563 35 V 0.089123 -0.174474 36 V 0.099876 -0.102212 37 V 0.141093 -0.213461 38 V 0.142403 -0.210098 39 V 0.159350 -0.223926 40 V 0.168000 -0.197445 41 V 0.180956 -0.223150 42 V 0.186557 -0.204756 43 V 0.191300 -0.215169 44 V 0.204489 -0.221482 45 V 0.206290 -0.235233 46 V 0.209473 -0.256993 47 V 0.211619 -0.241763 48 V 0.214400 -0.238748 49 V 0.221592 -0.221175 50 V 0.223419 -0.212003 51 V 0.224829 -0.223876 52 V 0.237284 -0.256712 53 V 0.274224 -0.063096 54 V 0.283841 -0.119540 55 V 0.289400 -0.097009 56 V 0.295344 -0.102107 57 V 0.326166 -0.035480 Total kinetic energy from orbitals=-3.431266856039D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 130.146 15.564 106.950 -17.170 -1.727 38.809 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 -0.000048689 0.000018147 0.000020802 2 6 0.000029552 -0.000002808 -0.000021057 3 6 0.000026028 -0.000021745 0.000016616 4 6 -0.000007673 -0.000002842 0.000003646 5 6 0.000016066 0.000021158 -0.000005925 6 6 0.000007416 -0.000032143 -0.000003257 7 1 -0.000013581 -0.000003333 0.000005353 8 1 -0.000000157 0.000000582 -0.000001302 9 1 -0.000001218 0.000001473 0.000000124 10 1 -0.000000391 -0.000001182 0.000000229 11 6 -0.002721244 0.001864597 -0.003364271 12 1 -0.000002089 0.000011506 -0.000006742 13 6 -0.000625361 -0.000263059 -0.000666690 14 1 -0.000024991 0.000005636 -0.000011357 15 1 -0.000006095 0.000008528 0.000003252 16 1 -0.000006951 -0.000003056 -0.000004112 17 16 0.002625818 -0.001900613 0.003400320 18 8 0.000042833 -0.000008542 -0.000016643 19 8 0.000710727 0.000307697 0.000651013 ------------------------------------------------------------------- Cartesian Forces: Max 0.003400320 RMS 0.000900384 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012902183 RMS 0.002575819 Search for a saddle point. Step number 1 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.08574 0.00709 0.00851 0.00910 0.01120 Eigenvalues --- 0.01639 0.01983 0.02269 0.02292 0.02450 Eigenvalues --- 0.02544 0.02797 0.03045 0.03272 0.04344 Eigenvalues --- 0.04960 0.06424 0.07051 0.07885 0.08459 Eigenvalues --- 0.10268 0.10711 0.10935 0.10967 0.11182 Eigenvalues --- 0.11215 0.14195 0.14848 0.15033 0.16484 Eigenvalues --- 0.19990 0.23600 0.25804 0.26251 0.26372 Eigenvalues --- 0.26653 0.27394 0.27501 0.27958 0.28060 Eigenvalues --- 0.29300 0.40551 0.41586 0.42442 0.45498 Eigenvalues --- 0.49579 0.61741 0.63737 0.66894 0.70740 Eigenvalues --- 0.85502 Eigenvectors required to have negative eigenvalues: R17 D23 D25 R19 D17 1 0.71069 0.30488 0.25657 -0.21655 -0.18446 A28 R7 R5 D14 D18 1 0.16309 -0.15889 -0.14208 -0.13934 -0.13768 RFO step: Lambda0=1.070847595D-03 Lambda=-1.43920529D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02792797 RMS(Int)= 0.00039828 Iteration 2 RMS(Cart)= 0.00056445 RMS(Int)= 0.00017696 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00017696 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75102 -0.00039 0.00000 0.00591 0.00591 2.75693 R2 2.56157 0.00026 0.00000 -0.00268 -0.00268 2.55889 R3 2.06086 -0.00001 0.00000 0.00015 0.00015 2.06102 R4 2.75064 -0.00216 0.00000 0.00712 0.00713 2.75777 R5 2.60228 -0.00229 0.00000 -0.01291 -0.01291 2.58937 R6 2.75995 -0.00021 0.00000 0.00116 0.00116 2.76111 R7 2.59412 0.00062 0.00000 -0.00134 -0.00134 2.59278 R8 2.56067 0.00036 0.00000 -0.00153 -0.00153 2.55914 R9 2.05799 0.00000 0.00000 0.00042 0.00042 2.05842 R10 2.73344 0.00056 0.00000 0.00293 0.00292 2.73637 R11 2.05994 0.00000 0.00000 0.00017 0.00017 2.06011 R12 2.05490 0.00000 0.00000 0.00053 0.00053 2.05543 R13 2.04688 0.00000 0.00000 0.00376 0.00376 2.05064 R14 2.04319 0.00000 0.00000 0.00258 0.00258 2.04577 R15 2.04942 0.00001 0.00000 -0.00173 -0.00173 2.04769 R16 2.04986 0.00001 0.00000 -0.00193 -0.00193 2.04792 R17 3.77945 -0.00465 0.00000 0.14424 0.14424 3.92369 R18 2.69656 -0.00004 0.00000 0.00206 0.00206 2.69862 R19 2.75655 0.00053 0.00000 -0.00953 -0.00953 2.74703 A1 2.12306 -0.00093 0.00000 0.00089 0.00090 2.12395 A2 2.04418 0.00045 0.00000 -0.00229 -0.00230 2.04188 A3 2.11588 0.00047 0.00000 0.00141 0.00141 2.11729 A4 2.06518 0.00111 0.00000 -0.00310 -0.00310 2.06208 A5 2.10304 0.00489 0.00000 -0.00053 -0.00054 2.10250 A6 2.10614 -0.00615 0.00000 0.00435 0.00434 2.11048 A7 2.05075 0.00034 0.00000 0.00026 0.00026 2.05101 A8 2.12332 -0.00290 0.00000 -0.00064 -0.00064 2.12268 A9 2.10264 0.00239 0.00000 0.00006 0.00005 2.10269 A10 2.12184 -0.00066 0.00000 0.00075 0.00075 2.12259 A11 2.04277 0.00032 0.00000 -0.00077 -0.00077 2.04200 A12 2.11840 0.00035 0.00000 0.00004 0.00004 2.11843 A13 2.10848 0.00010 0.00000 0.00025 0.00024 2.10873 A14 2.12041 -0.00005 0.00000 0.00074 0.00074 2.12115 A15 2.05429 -0.00005 0.00000 -0.00098 -0.00098 2.05331 A16 2.09657 0.00000 0.00000 0.00100 0.00100 2.09757 A17 2.12668 0.00000 0.00000 0.00054 0.00054 2.12721 A18 2.05993 0.00000 0.00000 -0.00153 -0.00153 2.05840 A19 2.15075 -0.00001 0.00000 -0.00423 -0.00431 2.14644 A20 2.12759 0.00001 0.00000 -0.00119 -0.00127 2.12632 A21 1.94979 0.00000 0.00000 -0.00177 -0.00186 1.94793 A22 2.12609 0.00136 0.00000 0.00545 0.00509 2.13118 A23 2.15693 -0.00053 0.00000 0.00835 0.00727 2.16419 A24 1.69460 -0.00996 0.00000 -0.02432 -0.02413 1.67047 A25 1.98199 -0.00026 0.00000 -0.00274 -0.00301 1.97898 A26 1.70163 0.00775 0.00000 0.02308 0.02313 1.72477 A27 1.48829 0.00016 0.00000 -0.05219 -0.05203 1.43626 A28 2.24742 0.00006 0.00000 -0.00090 -0.00090 2.24653 A29 2.14323 -0.01290 0.00000 -0.01430 -0.01430 2.12893 D1 -0.03233 -0.00133 0.00000 0.00160 0.00160 -0.03073 D2 -3.03250 0.00045 0.00000 -0.00449 -0.00448 -3.03698 D3 3.12186 -0.00088 0.00000 0.00061 0.00060 3.12246 D4 0.12169 0.00091 0.00000 -0.00549 -0.00548 0.11621 D5 0.02286 0.00053 0.00000 -0.00191 -0.00191 0.02094 D6 -3.12069 0.00043 0.00000 -0.00199 -0.00199 -3.12269 D7 -3.13185 0.00006 0.00000 -0.00090 -0.00089 -3.13274 D8 0.00779 -0.00004 0.00000 -0.00098 -0.00097 0.00681 D9 0.01537 0.00118 0.00000 -0.00014 -0.00014 0.01523 D10 -3.00466 0.00254 0.00000 0.00292 0.00292 -3.00173 D11 3.01527 0.00032 0.00000 0.00555 0.00556 3.02083 D12 -0.00476 0.00168 0.00000 0.00862 0.00862 0.00387 D13 0.09134 0.00266 0.00000 0.01607 0.01612 0.10745 D14 -2.83328 -0.00070 0.00000 -0.04884 -0.04893 -2.88221 D15 1.89618 0.00575 0.00000 0.02924 0.02929 1.92547 D16 -2.90548 0.00387 0.00000 0.01044 0.01048 -2.89500 D17 0.45309 0.00050 0.00000 -0.05447 -0.05456 0.39852 D18 -1.10064 0.00696 0.00000 0.02361 0.02365 -1.07698 D19 0.01052 -0.00029 0.00000 -0.00098 -0.00098 0.00954 D20 3.13184 0.00016 0.00000 -0.00028 -0.00028 3.13156 D21 3.03206 -0.00201 0.00000 -0.00406 -0.00406 3.02800 D22 -0.12980 -0.00157 0.00000 -0.00337 -0.00337 -0.13317 D23 -0.49160 -0.00077 0.00000 -0.00780 -0.00778 -0.49938 D24 3.02962 -0.00078 0.00000 0.01649 0.01648 3.04610 D25 2.77512 0.00079 0.00000 -0.00465 -0.00464 2.77048 D26 0.01316 0.00077 0.00000 0.01963 0.01962 0.03278 D27 -0.02098 -0.00051 0.00000 0.00065 0.00065 -0.02032 D28 3.12169 0.00010 0.00000 0.00058 0.00058 3.12226 D29 -3.14142 -0.00097 0.00000 -0.00006 -0.00006 -3.14149 D30 0.00124 -0.00037 0.00000 -0.00014 -0.00014 0.00110 D31 0.00423 0.00039 0.00000 0.00081 0.00081 0.00504 D32 -3.13548 0.00049 0.00000 0.00089 0.00089 -3.13459 D33 -3.13840 -0.00019 0.00000 0.00089 0.00089 -3.13750 D34 0.00508 -0.00009 0.00000 0.00096 0.00097 0.00605 D35 1.00699 -0.00066 0.00000 -0.01259 -0.01188 0.99511 D36 -3.12039 0.00019 0.00000 -0.00734 -0.00723 -3.12762 D37 -1.14500 -0.00031 0.00000 -0.01650 -0.01732 -1.16231 D38 1.78516 -0.00001 0.00000 0.02852 0.02852 1.81368 Item Value Threshold Converged? Maximum Force 0.012902 0.000450 NO RMS Force 0.002576 0.000300 NO Maximum Displacement 0.124339 0.001800 NO RMS Displacement 0.028182 0.001200 NO Predicted change in Energy=-1.937355D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.109124 1.225878 -0.115328 2 6 0 0.871497 0.807723 0.534153 3 6 0 0.595361 -0.621773 0.634070 4 6 0 1.592414 -1.541417 0.090931 5 6 0 2.737831 -1.092942 -0.475504 6 6 0 3.004930 0.325958 -0.585731 7 1 0 2.287749 2.298759 -0.196082 8 1 0 1.382292 -2.606626 0.178604 9 1 0 3.488950 -1.780770 -0.864315 10 1 0 3.936555 0.634187 -1.054909 11 6 0 -0.613664 -1.091314 1.081597 12 1 0 -1.238627 -0.543327 1.779228 13 6 0 -0.073150 1.733962 0.890911 14 1 0 0.014997 2.779750 0.621235 15 1 0 -0.893047 1.532548 1.570351 16 1 0 -0.853960 -2.146863 1.075339 17 16 0 -1.979737 -0.204850 -0.601474 18 8 0 -3.242817 -0.713639 -0.171256 19 8 0 -1.474955 1.156359 -0.527698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.458903 0.000000 3 C 2.503375 1.459347 0.000000 4 C 2.822668 2.496924 1.461116 0.000000 5 C 2.429388 2.848708 2.458319 1.354237 0.000000 6 C 1.354106 2.457188 2.862189 2.437245 1.448023 7 H 1.090643 2.182247 3.476037 3.913160 3.432825 8 H 3.911874 3.470606 2.183197 1.089269 2.134615 9 H 3.391877 3.937902 3.458509 2.136968 1.090166 10 H 2.138320 3.456850 3.948881 3.397234 2.180740 11 C 3.770356 2.472194 1.372039 2.459836 3.695549 12 H 4.234013 2.797888 2.163575 3.444028 4.604141 13 C 2.456214 1.370238 2.462186 3.760609 4.214272 14 H 2.709688 2.151758 3.450702 4.630545 4.859465 15 H 3.456674 2.170874 2.780842 4.220837 4.925647 16 H 4.644667 3.464053 2.149686 2.705618 4.051768 17 S 4.359140 3.231793 2.886438 3.876351 4.802085 18 O 5.692814 4.442941 3.922831 4.912578 6.000383 19 O 3.608393 2.599021 2.966086 4.131519 4.775944 6 7 8 9 10 6 C 0.000000 7 H 2.134975 0.000000 8 H 3.437617 5.002303 0.000000 9 H 2.179493 4.304878 2.491531 0.000000 10 H 1.087685 2.495385 4.306818 2.463472 0.000000 11 C 4.228814 4.641471 2.663720 4.592751 5.314744 12 H 4.935227 4.941117 3.699786 5.556039 6.016759 13 C 3.692901 2.659773 4.633184 5.303085 4.590583 14 H 4.051859 2.462673 5.574805 5.922293 4.774046 15 H 4.615060 3.718176 4.924113 6.008958 5.569928 16 H 4.874939 5.590206 2.452822 4.770445 5.934748 17 S 5.012874 4.964256 4.204793 5.697293 5.992670 18 O 6.347196 6.297803 5.009734 6.850970 7.358047 19 O 4.556567 3.946262 4.777319 5.777577 5.462147 11 12 13 14 15 11 C 0.000000 12 H 1.085153 0.000000 13 C 2.882829 2.708042 0.000000 14 H 3.948706 3.735688 1.083590 0.000000 15 H 2.683577 2.114784 1.083715 1.811319 0.000000 16 H 1.082573 1.792974 3.962888 5.023227 3.712766 17 S 2.341944 2.516258 3.101819 3.792337 2.986013 18 O 2.936789 2.801816 4.143156 4.842020 3.687813 19 O 2.895460 2.875186 2.076327 2.485036 2.209513 16 17 18 19 16 H 0.000000 17 S 2.801872 0.000000 18 O 3.052011 1.428050 0.000000 19 O 3.723793 1.453663 2.597938 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 2.130901 1.196800 -0.141550 2 6 0 0.885008 0.815678 0.514875 3 6 0 0.582723 -0.606001 0.645812 4 6 0 1.563552 -1.555405 0.124786 5 6 0 2.717695 -1.140464 -0.449440 6 6 0 3.010764 0.270561 -0.590466 7 1 0 2.329163 2.264209 -0.245634 8 1 0 1.333928 -2.614418 0.235564 9 1 0 3.456656 -1.850263 -0.821707 10 1 0 3.948467 0.551352 -1.064733 11 6 0 -0.635246 -1.043467 1.101515 12 1 0 -1.251026 -0.468931 1.785826 13 6 0 -0.043060 1.766605 0.849511 14 1 0 0.064493 2.804408 0.556994 15 1 0 -0.867381 1.595194 1.531823 16 1 0 -0.894740 -2.094349 1.118120 17 16 0 -1.982727 -0.169657 -0.603024 18 8 0 -3.255436 -0.645753 -0.163853 19 8 0 -1.453307 1.183436 -0.558414 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0147028 0.6914881 0.5923953 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4068310774 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: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex3exoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999892 0.013579 -0.000006 0.005590 Ang= 1.68 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) = -0.372365209358E-02 A.U. after 16 cycles NFock= 15 Conv=0.34D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000186837 0.000019135 0.000169906 2 6 0.000659496 -0.000631305 -0.000329673 3 6 0.000528315 0.000194169 -0.000047077 4 6 -0.000156897 0.000041739 0.000121709 5 6 0.000102024 0.000147316 -0.000051627 6 6 0.000069912 -0.000191791 -0.000034859 7 1 0.000000510 -0.000002545 -0.000003574 8 1 0.000003927 0.000002029 -0.000000460 9 1 -0.000002460 -0.000001131 -0.000000537 10 1 -0.000007146 0.000000562 -0.000004289 11 6 -0.000415659 0.000002173 -0.000099665 12 1 0.000090969 -0.000021701 0.000209140 13 6 -0.000809656 0.000130862 -0.000374527 14 1 0.000124860 0.000186168 0.000191670 15 1 -0.000072630 0.000018208 0.000102571 16 1 0.000078721 -0.000097759 0.000129522 17 16 -0.000159438 -0.000545515 -0.000238785 18 8 -0.000097225 -0.000011980 0.000026170 19 8 0.000249214 0.000761365 0.000234388 ------------------------------------------------------------------- Cartesian Forces: Max 0.000809656 RMS 0.000255298 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000876493 RMS 0.000186164 Search for a saddle point. Step number 2 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.08585 0.00707 0.00846 0.00909 0.01120 Eigenvalues --- 0.01651 0.01952 0.02275 0.02288 0.02473 Eigenvalues --- 0.02599 0.02784 0.03047 0.03261 0.04344 Eigenvalues --- 0.04960 0.06422 0.07053 0.07883 0.08463 Eigenvalues --- 0.10270 0.10715 0.10942 0.11012 0.11191 Eigenvalues --- 0.11217 0.14194 0.14848 0.15033 0.16484 Eigenvalues --- 0.20002 0.23606 0.25804 0.26251 0.26372 Eigenvalues --- 0.26652 0.27394 0.27501 0.27959 0.28060 Eigenvalues --- 0.29283 0.40550 0.41591 0.42443 0.45497 Eigenvalues --- 0.49611 0.61779 0.63737 0.66912 0.70745 Eigenvalues --- 0.85824 Eigenvectors required to have negative eigenvalues: R17 D23 D25 R19 D17 1 0.70956 0.30523 0.25530 -0.21383 -0.18670 A28 R7 D18 D14 R5 1 0.16263 -0.15822 -0.14173 -0.13925 -0.13911 RFO step: Lambda0=7.134616668D-07 Lambda=-1.08815833D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00328020 RMS(Int)= 0.00000678 Iteration 2 RMS(Cart)= 0.00000845 RMS(Int)= 0.00000122 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000122 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75693 -0.00014 0.00000 -0.00049 -0.00048 2.75644 R2 2.55889 0.00011 0.00000 0.00019 0.00019 2.55908 R3 2.06102 0.00000 0.00000 -0.00002 -0.00002 2.06100 R4 2.75777 -0.00014 0.00000 -0.00011 -0.00011 2.75766 R5 2.58937 0.00088 0.00000 0.00080 0.00080 2.59017 R6 2.76111 -0.00011 0.00000 -0.00009 -0.00009 2.76102 R7 2.59278 0.00033 0.00000 -0.00024 -0.00024 2.59254 R8 2.55914 0.00008 0.00000 0.00008 0.00008 2.55922 R9 2.05842 0.00000 0.00000 -0.00004 -0.00004 2.05838 R10 2.73637 -0.00015 0.00000 -0.00010 -0.00010 2.73627 R11 2.06011 0.00000 0.00000 -0.00001 -0.00001 2.06011 R12 2.05543 0.00000 0.00000 -0.00004 -0.00004 2.05539 R13 2.05064 0.00007 0.00000 -0.00014 -0.00014 2.05050 R14 2.04577 0.00008 0.00000 0.00005 0.00005 2.04581 R15 2.04769 0.00014 0.00000 0.00035 0.00035 2.04804 R16 2.04792 0.00012 0.00000 0.00046 0.00046 2.04839 R17 3.92369 -0.00007 0.00000 -0.00089 -0.00089 3.92280 R18 2.69862 0.00010 0.00000 -0.00031 -0.00031 2.69832 R19 2.74703 0.00062 0.00000 0.00080 0.00080 2.74782 A1 2.12395 0.00003 0.00000 -0.00015 -0.00015 2.12380 A2 2.04188 -0.00001 0.00000 0.00019 0.00019 2.04208 A3 2.11729 -0.00002 0.00000 -0.00003 -0.00003 2.11726 A4 2.06208 0.00000 0.00000 0.00028 0.00028 2.06236 A5 2.10250 -0.00014 0.00000 0.00052 0.00052 2.10302 A6 2.11048 0.00016 0.00000 -0.00047 -0.00047 2.11001 A7 2.05101 0.00002 0.00000 -0.00004 -0.00004 2.05097 A8 2.12268 0.00003 0.00000 -0.00027 -0.00027 2.12241 A9 2.10269 -0.00004 0.00000 0.00045 0.00045 2.10314 A10 2.12259 0.00001 0.00000 -0.00013 -0.00013 2.12245 A11 2.04200 0.00000 0.00000 0.00011 0.00011 2.04211 A12 2.11843 -0.00001 0.00000 0.00002 0.00002 2.11845 A13 2.10873 -0.00003 0.00000 0.00007 0.00007 2.10880 A14 2.12115 0.00001 0.00000 -0.00008 -0.00008 2.12107 A15 2.05331 0.00002 0.00000 0.00001 0.00001 2.05332 A16 2.09757 -0.00003 0.00000 0.00000 0.00000 2.09757 A17 2.12721 0.00001 0.00000 -0.00005 -0.00005 2.12716 A18 2.05840 0.00002 0.00000 0.00006 0.00006 2.05846 A19 2.14644 -0.00008 0.00000 0.00010 0.00010 2.14654 A20 2.12632 -0.00006 0.00000 -0.00006 -0.00006 2.12626 A21 1.94793 0.00003 0.00000 0.00001 0.00001 1.94795 A22 2.13118 -0.00003 0.00000 0.00028 0.00027 2.13145 A23 2.16419 0.00001 0.00000 0.00001 0.00001 2.16420 A24 1.67047 0.00061 0.00000 0.00276 0.00276 1.67323 A25 1.97898 -0.00002 0.00000 -0.00091 -0.00092 1.97807 A26 1.72477 -0.00032 0.00000 0.00320 0.00320 1.72796 A27 1.43626 -0.00002 0.00000 -0.00188 -0.00188 1.43438 A28 2.24653 -0.00006 0.00000 0.00015 0.00015 2.24667 A29 2.12893 0.00050 0.00000 -0.00095 -0.00095 2.12799 D1 -0.03073 0.00010 0.00000 0.00108 0.00108 -0.02965 D2 -3.03698 -0.00002 0.00000 -0.00164 -0.00164 -3.03862 D3 3.12246 0.00006 0.00000 0.00063 0.00063 3.12309 D4 0.11621 -0.00006 0.00000 -0.00208 -0.00209 0.11413 D5 0.02094 -0.00004 0.00000 -0.00050 -0.00050 0.02044 D6 -3.12269 -0.00004 0.00000 -0.00050 -0.00050 -3.12319 D7 -3.13274 0.00000 0.00000 -0.00003 -0.00003 -3.13278 D8 0.00681 0.00000 0.00000 -0.00003 -0.00003 0.00678 D9 0.01523 -0.00009 0.00000 -0.00101 -0.00101 0.01422 D10 -3.00173 -0.00020 0.00000 -0.00231 -0.00231 -3.00404 D11 3.02083 0.00001 0.00000 0.00181 0.00181 3.02263 D12 0.00387 -0.00010 0.00000 0.00050 0.00050 0.00437 D13 0.10745 -0.00030 0.00000 -0.00610 -0.00610 0.10135 D14 -2.88221 0.00010 0.00000 -0.00073 -0.00073 -2.88294 D15 1.92547 -0.00029 0.00000 -0.00030 -0.00030 1.92517 D16 -2.89500 -0.00041 0.00000 -0.00896 -0.00896 -2.90396 D17 0.39852 -0.00001 0.00000 -0.00359 -0.00359 0.39494 D18 -1.07698 -0.00040 0.00000 -0.00316 -0.00316 -1.08014 D19 0.00954 0.00002 0.00000 0.00041 0.00041 0.00995 D20 3.13156 -0.00001 0.00000 0.00046 0.00046 3.13201 D21 3.02800 0.00014 0.00000 0.00165 0.00165 3.02965 D22 -0.13317 0.00011 0.00000 0.00169 0.00169 -0.13147 D23 -0.49938 -0.00013 0.00000 0.00249 0.00249 -0.49689 D24 3.04610 0.00020 0.00000 0.00235 0.00235 3.04845 D25 2.77048 -0.00025 0.00000 0.00119 0.00119 2.77167 D26 0.03278 0.00008 0.00000 0.00104 0.00104 0.03382 D27 -0.02032 0.00004 0.00000 0.00019 0.00019 -0.02013 D28 3.12226 -0.00001 0.00000 0.00007 0.00007 3.12233 D29 -3.14149 0.00007 0.00000 0.00014 0.00014 -3.14135 D30 0.00110 0.00003 0.00000 0.00002 0.00002 0.00112 D31 0.00504 -0.00003 0.00000 -0.00015 -0.00015 0.00489 D32 -3.13459 -0.00003 0.00000 -0.00015 -0.00015 -3.13474 D33 -3.13750 0.00001 0.00000 -0.00004 -0.00004 -3.13754 D34 0.00605 0.00001 0.00000 -0.00004 -0.00004 0.00601 D35 0.99511 -0.00007 0.00000 -0.00451 -0.00452 0.99060 D36 -3.12762 -0.00002 0.00000 -0.00280 -0.00280 -3.13041 D37 -1.16231 -0.00002 0.00000 -0.00420 -0.00420 -1.16652 D38 1.81368 0.00002 0.00000 0.00481 0.00481 1.81849 Item Value Threshold Converged? Maximum Force 0.000876 0.000450 NO RMS Force 0.000186 0.000300 YES Maximum Displacement 0.013502 0.001800 NO RMS Displacement 0.003283 0.001200 NO Predicted change in Energy=-5.084070D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.108463 1.225409 -0.116831 2 6 0 0.871082 0.806957 0.532350 3 6 0 0.595909 -0.622540 0.634077 4 6 0 1.593319 -1.542120 0.091609 5 6 0 2.738396 -1.093367 -0.475400 6 6 0 3.004758 0.325536 -0.586678 7 1 0 2.286580 2.298307 -0.198370 8 1 0 1.383856 -2.607365 0.180166 9 1 0 3.489812 -1.781101 -0.863791 10 1 0 3.936160 0.633947 -1.056131 11 6 0 -0.612102 -1.091930 1.084104 12 1 0 -1.237112 -0.542503 1.780441 13 6 0 -0.073954 1.732825 0.890659 14 1 0 0.016430 2.780192 0.627169 15 1 0 -0.894197 1.530148 1.569697 16 1 0 -0.851223 -2.147787 1.081309 17 16 0 -1.981461 -0.200899 -0.605348 18 8 0 -3.243946 -0.713450 -0.178401 19 8 0 -1.479025 1.161344 -0.526511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.458647 0.000000 3 C 2.503318 1.459291 0.000000 4 C 2.822771 2.496806 1.461070 0.000000 5 C 2.429425 2.848447 2.458225 1.354282 0.000000 6 C 1.354205 2.456942 2.862105 2.437287 1.447970 7 H 1.090635 2.182134 3.476016 3.913256 3.432832 8 H 3.911958 3.470527 2.183214 1.089249 2.134650 9 H 3.391928 3.937639 3.458403 2.136957 1.090161 10 H 2.138360 3.456574 3.948777 3.397275 2.180712 11 C 3.770117 2.471849 1.371911 2.459999 3.695658 12 H 4.232969 2.797008 2.163451 3.444231 4.604013 13 C 2.456716 1.370661 2.462173 3.760790 4.214593 14 H 2.710626 2.152459 3.451729 4.632039 4.860990 15 H 3.457341 2.171475 2.780263 4.220344 4.925544 16 H 4.644753 3.463842 2.149554 2.705942 4.052222 17 S 4.358955 3.232203 2.890812 3.881195 4.805251 18 O 5.693088 4.444127 3.925923 4.915153 6.001747 19 O 3.611373 2.601881 2.972299 4.138851 4.782570 6 7 8 9 10 6 C 0.000000 7 H 2.135038 0.000000 8 H 3.437627 5.002380 0.000000 9 H 2.179447 4.304895 2.491507 0.000000 10 H 1.087664 2.495388 4.306830 2.463469 0.000000 11 C 4.228758 4.641207 2.664112 4.592923 5.314691 12 H 4.934593 4.939868 3.700542 5.556068 6.016055 13 C 3.693434 2.660427 4.633277 5.303414 4.591137 14 H 4.053254 2.463191 5.576328 5.923913 4.775369 15 H 4.615505 3.719337 4.923345 6.008807 5.570502 16 H 4.875253 5.590271 2.453334 4.771001 5.935127 17 S 5.013967 4.962644 4.211113 5.700760 5.993197 18 O 6.347636 6.297444 5.013186 6.852236 7.357976 19 O 4.561415 3.947169 4.785253 5.784556 5.466523 11 12 13 14 15 11 C 0.000000 12 H 1.085078 0.000000 13 C 2.882060 2.705876 0.000000 14 H 3.949326 3.733860 1.083778 0.000000 15 H 2.681543 2.111370 1.083960 1.811135 0.000000 16 H 1.082599 1.792940 3.962278 5.024345 3.710468 17 S 2.350177 2.522447 3.100953 3.794413 2.984877 18 O 2.943428 2.809567 4.144394 4.846084 3.689296 19 O 2.902220 2.878132 2.075859 2.487576 2.207291 16 17 18 19 16 H 0.000000 17 S 2.812939 0.000000 18 O 3.060934 1.427887 0.000000 19 O 3.732234 1.454084 2.598265 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 2.129241 1.198297 -0.142563 2 6 0 0.884657 0.814679 0.514322 3 6 0 0.585197 -0.607480 0.645913 4 6 0 1.567070 -1.555083 0.123705 5 6 0 2.719843 -1.137877 -0.451735 6 6 0 3.010318 0.273640 -0.592659 7 1 0 2.325593 2.266061 -0.246537 8 1 0 1.339504 -2.614516 0.234510 9 1 0 3.459631 -1.846297 -0.824973 10 1 0 3.947022 0.556238 -1.067776 11 6 0 -0.630803 -1.046712 1.104783 12 1 0 -1.246683 -0.472206 1.788909 13 6 0 -0.044665 1.763800 0.852319 14 1 0 0.063609 2.803698 0.566904 15 1 0 -0.868518 1.589425 1.534836 16 1 0 -0.887824 -2.098182 1.124036 17 16 0 -1.984117 -0.168353 -0.604123 18 8 0 -3.255306 -0.650292 -0.167461 19 8 0 -1.458645 1.186523 -0.553597 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0117786 0.6907888 0.5919431 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3185122387 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: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex3exoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000772 -0.000208 -0.000462 Ang= -0.11 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) = -0.372758550742E-02 A.U. after 14 cycles NFock= 13 Conv=0.85D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002167 -0.000006043 0.000002040 2 6 0.000019100 0.000020608 0.000020154 3 6 -0.000044325 0.000003492 -0.000017149 4 6 0.000000829 -0.000003021 -0.000003973 5 6 0.000000491 0.000000722 0.000001129 6 6 -0.000001185 -0.000002116 -0.000000583 7 1 0.000000565 -0.000000333 0.000000069 8 1 -0.000000671 -0.000000008 -0.000000541 9 1 -0.000000364 0.000000010 0.000000025 10 1 0.000000182 0.000000312 0.000000503 11 6 -0.000017327 0.000036579 -0.000019890 12 1 -0.000008435 -0.000008949 -0.000033274 13 6 -0.000066965 -0.000000513 -0.000040534 14 1 0.000028171 -0.000002068 -0.000007556 15 1 0.000016948 0.000000798 0.000006838 16 1 -0.000020328 0.000028099 -0.000031748 17 16 0.000063753 -0.000043869 0.000073018 18 8 0.000020562 0.000001021 0.000000567 19 8 0.000011166 -0.000024721 0.000050907 ------------------------------------------------------------------- Cartesian Forces: Max 0.000073018 RMS 0.000023486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000337544 RMS 0.000077821 Search for a saddle point. Step number 3 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.08022 0.00392 0.00740 0.00899 0.01117 Eigenvalues --- 0.01652 0.01662 0.02189 0.02281 0.02387 Eigenvalues --- 0.02631 0.02769 0.03045 0.03254 0.04349 Eigenvalues --- 0.04962 0.06459 0.07050 0.07887 0.08479 Eigenvalues --- 0.10279 0.10722 0.10945 0.11125 0.11212 Eigenvalues --- 0.11345 0.14197 0.14848 0.15031 0.16484 Eigenvalues --- 0.20051 0.23710 0.25817 0.26251 0.26372 Eigenvalues --- 0.26653 0.27398 0.27501 0.27966 0.28060 Eigenvalues --- 0.29241 0.40551 0.41600 0.42484 0.45496 Eigenvalues --- 0.49675 0.61958 0.63737 0.66936 0.70767 Eigenvalues --- 0.86847 Eigenvectors required to have negative eigenvalues: R17 D23 D25 R19 A28 1 0.72846 0.29383 0.25060 -0.21621 0.16440 D17 R7 R5 R4 A26 1 -0.15910 -0.15608 -0.13960 0.13653 -0.13459 RFO step: Lambda0=7.790352101D-07 Lambda=-1.47250698D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00180954 RMS(Int)= 0.00000226 Iteration 2 RMS(Cart)= 0.00000315 RMS(Int)= 0.00000028 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75644 -0.00001 0.00000 0.00013 0.00013 2.75657 R2 2.55908 0.00001 0.00000 -0.00006 -0.00006 2.55902 R3 2.06100 0.00000 0.00000 0.00001 0.00001 2.06101 R4 2.75766 -0.00006 0.00000 0.00017 0.00017 2.75783 R5 2.59017 -0.00008 0.00000 -0.00028 -0.00028 2.58989 R6 2.76102 0.00000 0.00000 0.00005 0.00005 2.76107 R7 2.59254 -0.00001 0.00000 -0.00010 -0.00010 2.59244 R8 2.55922 0.00001 0.00000 -0.00004 -0.00004 2.55918 R9 2.05838 0.00000 0.00000 0.00001 0.00001 2.05839 R10 2.73627 0.00002 0.00000 0.00006 0.00006 2.73633 R11 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R12 2.05539 0.00000 0.00000 0.00001 0.00001 2.05540 R13 2.05050 -0.00002 0.00000 0.00001 0.00001 2.05051 R14 2.04581 -0.00002 0.00000 -0.00001 -0.00001 2.04581 R15 2.04804 0.00000 0.00000 0.00001 0.00001 2.04805 R16 2.04839 -0.00001 0.00000 -0.00008 -0.00008 2.04830 R17 3.92280 -0.00013 0.00000 0.00372 0.00372 3.92653 R18 2.69832 -0.00002 0.00000 -0.00004 -0.00004 2.69827 R19 2.74782 0.00001 0.00000 -0.00028 -0.00028 2.74754 A1 2.12380 -0.00003 0.00000 0.00006 0.00006 2.12386 A2 2.04208 0.00001 0.00000 -0.00004 -0.00004 2.04203 A3 2.11726 0.00001 0.00000 -0.00002 -0.00002 2.11724 A4 2.06236 0.00003 0.00000 -0.00013 -0.00013 2.06223 A5 2.10302 0.00016 0.00000 0.00000 0.00000 2.10302 A6 2.11001 -0.00020 0.00000 0.00020 0.00020 2.11022 A7 2.05097 0.00001 0.00000 0.00005 0.00005 2.05101 A8 2.12241 -0.00008 0.00000 0.00005 0.00005 2.12246 A9 2.10314 0.00007 0.00000 -0.00008 -0.00008 2.10305 A10 2.12245 -0.00002 0.00000 0.00001 0.00001 2.12246 A11 2.04211 0.00001 0.00000 -0.00002 -0.00002 2.04209 A12 2.11845 0.00001 0.00000 0.00001 0.00001 2.11846 A13 2.10880 0.00000 0.00000 -0.00002 -0.00002 2.10878 A14 2.12107 0.00000 0.00000 0.00002 0.00002 2.12109 A15 2.05332 0.00000 0.00000 -0.00001 -0.00001 2.05331 A16 2.09757 0.00000 0.00000 0.00003 0.00003 2.09760 A17 2.12716 0.00000 0.00000 0.00000 0.00000 2.12716 A18 2.05846 0.00000 0.00000 -0.00003 -0.00003 2.05843 A19 2.14654 0.00002 0.00000 0.00012 0.00012 2.14665 A20 2.12626 0.00001 0.00000 0.00015 0.00015 2.12640 A21 1.94795 -0.00001 0.00000 -0.00003 -0.00003 1.94791 A22 2.13145 0.00003 0.00000 -0.00038 -0.00038 2.13107 A23 2.16420 -0.00003 0.00000 0.00040 0.00040 2.16460 A24 1.67323 -0.00031 0.00000 -0.00022 -0.00022 1.67301 A25 1.97807 0.00001 0.00000 0.00003 0.00003 1.97810 A26 1.72796 0.00025 0.00000 0.00241 0.00241 1.73038 A27 1.43438 0.00001 0.00000 -0.00246 -0.00246 1.43192 A28 2.24667 0.00001 0.00000 0.00040 0.00040 2.24708 A29 2.12799 -0.00034 0.00000 0.00029 0.00029 2.12828 D1 -0.02965 -0.00004 0.00000 -0.00002 -0.00002 -0.02967 D2 -3.03862 0.00002 0.00000 -0.00062 -0.00062 -3.03924 D3 3.12309 -0.00003 0.00000 -0.00010 -0.00010 3.12299 D4 0.11413 0.00003 0.00000 -0.00070 -0.00070 0.11343 D5 0.02044 0.00002 0.00000 0.00008 0.00008 0.02052 D6 -3.12319 0.00001 0.00000 0.00000 0.00000 -3.12319 D7 -3.13278 0.00000 0.00000 0.00016 0.00016 -3.13262 D8 0.00678 0.00000 0.00000 0.00008 0.00008 0.00686 D9 0.01422 0.00003 0.00000 -0.00012 -0.00012 0.01410 D10 -3.00404 0.00008 0.00000 -0.00019 -0.00019 -3.00423 D11 3.02263 0.00000 0.00000 0.00047 0.00047 3.02310 D12 0.00437 0.00005 0.00000 0.00040 0.00040 0.00477 D13 0.10135 0.00007 0.00000 -0.00062 -0.00062 0.10073 D14 -2.88294 -0.00001 0.00000 -0.00105 -0.00105 -2.88399 D15 1.92517 0.00018 0.00000 0.00205 0.00205 1.92722 D16 -2.90396 0.00012 0.00000 -0.00122 -0.00122 -2.90518 D17 0.39494 0.00003 0.00000 -0.00165 -0.00165 0.39329 D18 -1.08014 0.00022 0.00000 0.00145 0.00145 -1.07869 D19 0.00995 -0.00001 0.00000 0.00022 0.00022 0.01017 D20 3.13201 0.00001 0.00000 0.00032 0.00032 3.13233 D21 3.02965 -0.00006 0.00000 0.00029 0.00029 3.02994 D22 -0.13147 -0.00005 0.00000 0.00040 0.00040 -0.13108 D23 -0.49689 0.00000 0.00000 0.00079 0.00079 -0.49610 D24 3.04845 -0.00006 0.00000 0.00009 0.00009 3.04854 D25 2.77167 0.00005 0.00000 0.00071 0.00071 2.77238 D26 0.03382 -0.00001 0.00000 0.00001 0.00001 0.03383 D27 -0.02013 -0.00002 0.00000 -0.00017 -0.00017 -0.02030 D28 3.12233 0.00000 0.00000 -0.00005 -0.00005 3.12228 D29 -3.14135 -0.00003 0.00000 -0.00027 -0.00027 3.14157 D30 0.00112 -0.00001 0.00000 -0.00016 -0.00016 0.00096 D31 0.00489 0.00001 0.00000 0.00002 0.00002 0.00491 D32 -3.13474 0.00002 0.00000 0.00009 0.00009 -3.13465 D33 -3.13754 -0.00001 0.00000 -0.00009 -0.00009 -3.13763 D34 0.00601 0.00000 0.00000 -0.00002 -0.00002 0.00599 D35 0.99060 -0.00003 0.00000 -0.00418 -0.00418 0.98642 D36 -3.13041 -0.00002 0.00000 -0.00408 -0.00407 -3.13449 D37 -1.16652 -0.00003 0.00000 -0.00453 -0.00453 -1.17104 D38 1.81849 -0.00002 0.00000 0.00479 0.00479 1.82328 Item Value Threshold Converged? Maximum Force 0.000338 0.000450 YES RMS Force 0.000078 0.000300 YES Maximum Displacement 0.010327 0.001800 NO RMS Displacement 0.001808 0.001200 NO Predicted change in Energy=-3.467863D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.108855 1.225550 -0.116823 2 6 0 0.871241 0.807614 0.532398 3 6 0 0.595568 -0.621888 0.633986 4 6 0 1.592564 -1.541812 0.091271 5 6 0 2.737834 -1.093472 -0.475620 6 6 0 3.004765 0.325370 -0.586724 7 1 0 2.287376 2.298384 -0.198383 8 1 0 1.382542 -2.606982 0.179478 9 1 0 3.488957 -1.781450 -0.864150 10 1 0 3.936286 0.633443 -1.056179 11 6 0 -0.612447 -1.090959 1.084170 12 1 0 -1.237564 -0.541215 1.780171 13 6 0 -0.072951 1.733866 0.891365 14 1 0 0.018779 2.781336 0.628737 15 1 0 -0.893853 1.531557 1.569646 16 1 0 -0.852005 -2.146712 1.081392 17 16 0 -1.980427 -0.202680 -0.605028 18 8 0 -3.242366 -0.718915 -0.180988 19 8 0 -1.481413 1.160569 -0.524594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.458714 0.000000 3 C 2.503354 1.459381 0.000000 4 C 2.822792 2.496939 1.461096 0.000000 5 C 2.429447 2.848578 2.458235 1.354259 0.000000 6 C 1.354173 2.457014 2.862107 2.437285 1.448001 7 H 1.090640 2.182172 3.476067 3.913282 3.432850 8 H 3.911985 3.470655 2.183232 1.089255 2.134639 9 H 3.391935 3.937770 3.458424 2.136951 1.090163 10 H 2.138337 3.456648 3.948786 3.397265 2.180727 11 C 3.770157 2.471914 1.371858 2.459917 3.695583 12 H 4.233033 2.797023 2.163475 3.444300 4.604060 13 C 2.456646 1.370511 2.462264 3.760873 4.214618 14 H 2.710120 2.152104 3.451760 4.631984 4.860761 15 H 3.457467 2.171528 2.780497 4.220600 4.925753 16 H 4.644843 3.463959 2.149588 2.705950 4.052227 17 S 4.358947 3.232096 2.889056 3.878708 4.803358 18 O 5.693911 4.445332 3.924708 4.912009 5.999157 19 O 3.613935 2.603227 2.972089 4.139020 4.783842 6 7 8 9 10 6 C 0.000000 7 H 2.135004 0.000000 8 H 3.437639 5.002412 0.000000 9 H 2.179472 4.304891 2.491515 0.000000 10 H 1.087672 2.495345 4.306833 2.463470 0.000000 11 C 4.228723 4.641289 2.663977 4.592847 5.314662 12 H 4.934624 4.939960 3.700617 5.556134 6.016098 13 C 3.693365 2.660334 4.633380 5.303440 4.591061 14 H 4.052804 2.462499 5.576348 5.923670 4.774856 15 H 4.615630 3.719431 4.923621 6.009027 5.570620 16 H 4.875292 5.590386 2.453263 4.771007 5.935167 17 S 5.013114 4.963349 4.207812 5.698581 5.992507 18 O 6.346794 6.299400 5.008443 6.848824 7.357165 19 O 4.563684 3.950292 4.784600 5.785789 5.469178 11 12 13 14 15 11 C 0.000000 12 H 1.085084 0.000000 13 C 2.882337 2.705974 0.000000 14 H 3.949751 3.734106 1.083781 0.000000 15 H 2.681877 2.111597 1.083916 1.811120 0.000000 16 H 1.082594 1.792922 3.962565 5.024820 3.710769 17 S 2.348148 2.521037 3.102881 3.797809 2.986207 18 O 2.942025 2.810151 4.148646 4.852059 3.693895 19 O 2.900449 2.875322 2.077830 2.491512 2.206514 16 17 18 19 16 H 0.000000 17 S 2.810091 0.000000 18 O 3.057128 1.427865 0.000000 19 O 3.730074 1.453937 2.598361 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 2.130611 1.196942 -0.144427 2 6 0 0.885511 0.815878 0.513117 3 6 0 0.584300 -0.605827 0.646602 4 6 0 1.564874 -1.555380 0.125427 5 6 0 2.718161 -1.140424 -0.450558 6 6 0 3.010444 0.270567 -0.593324 7 1 0 2.328305 2.264312 -0.249944 8 1 0 1.335819 -2.614376 0.237395 9 1 0 3.456996 -1.850269 -0.822980 10 1 0 3.947478 0.551321 -1.068901 11 6 0 -0.632055 -1.043007 1.106329 12 1 0 -1.247477 -0.466677 1.789343 13 6 0 -0.042095 1.766683 0.850487 14 1 0 0.068428 2.806178 0.564452 15 1 0 -0.866705 1.594368 1.532542 16 1 0 -0.890443 -2.094108 1.127103 17 16 0 -1.983383 -0.168638 -0.603405 18 8 0 -3.254486 -0.652588 -0.168795 19 8 0 -1.460110 1.186945 -0.553262 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0109204 0.6910033 0.5920012 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3189198277 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: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex3exoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000719 -0.000012 0.000233 Ang= 0.09 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) = -0.372757791501E-02 A.U. after 14 cycles NFock= 13 Conv=0.51D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000794 0.000001605 -0.000005032 2 6 0.000016523 -0.000010897 0.000035336 3 6 0.000015613 0.000002119 -0.000012548 4 6 -0.000002611 0.000001111 0.000001232 5 6 -0.000001094 0.000000276 -0.000004849 6 6 -0.000000076 0.000000302 -0.000001154 7 1 0.000001414 0.000000139 0.000004019 8 1 0.000002666 -0.000000278 0.000005526 9 1 0.000000365 0.000000128 0.000000263 10 1 0.000000675 -0.000000315 0.000000827 11 6 -0.000002873 -0.000012225 0.000005033 12 1 0.000009851 -0.000000685 0.000023672 13 6 0.000009297 0.000016038 0.000029930 14 1 -0.000030219 -0.000004039 -0.000034645 15 1 0.000010780 -0.000007532 0.000011789 16 1 0.000005311 -0.000011677 0.000003025 17 16 -0.000051459 0.000021751 -0.000053914 18 8 -0.000005099 -0.000003399 0.000014005 19 8 0.000021729 0.000007577 -0.000022514 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053914 RMS 0.000015762 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000171413 RMS 0.000035318 Search for a saddle point. Step number 4 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.08878 0.00608 0.00753 0.00896 0.01117 Eigenvalues --- 0.01638 0.01930 0.02248 0.02277 0.02421 Eigenvalues --- 0.02555 0.02780 0.03044 0.03264 0.04345 Eigenvalues --- 0.04962 0.06459 0.07057 0.07903 0.08482 Eigenvalues --- 0.10281 0.10723 0.10945 0.11129 0.11212 Eigenvalues --- 0.11364 0.14197 0.14848 0.15032 0.16484 Eigenvalues --- 0.20059 0.23854 0.25840 0.26252 0.26375 Eigenvalues --- 0.26663 0.27401 0.27501 0.27969 0.28060 Eigenvalues --- 0.29327 0.40555 0.41600 0.42521 0.45499 Eigenvalues --- 0.49686 0.62035 0.63737 0.66938 0.70776 Eigenvalues --- 0.87132 Eigenvectors required to have negative eigenvalues: R17 D23 D25 R19 D17 1 0.73799 0.28023 0.23684 -0.21449 -0.17110 A28 R7 R5 D14 R4 1 0.15924 -0.15447 -0.13881 -0.13860 0.13574 RFO step: Lambda0=1.157094274D-07 Lambda=-5.39343516D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00091199 RMS(Int)= 0.00000075 Iteration 2 RMS(Cart)= 0.00000113 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75657 0.00001 0.00000 -0.00001 -0.00001 2.75656 R2 2.55902 0.00000 0.00000 0.00000 0.00000 2.55902 R3 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R4 2.75783 0.00002 0.00000 -0.00001 -0.00001 2.75782 R5 2.58989 0.00004 0.00000 0.00006 0.00006 2.58995 R6 2.76107 0.00000 0.00000 0.00001 0.00001 2.76108 R7 2.59244 0.00001 0.00000 0.00000 0.00000 2.59244 R8 2.55918 0.00000 0.00000 0.00000 0.00000 2.55918 R9 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R10 2.73633 -0.00001 0.00000 -0.00001 -0.00001 2.73632 R11 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R12 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R13 2.05051 0.00001 0.00000 -0.00001 -0.00001 2.05050 R14 2.04581 0.00001 0.00000 0.00000 0.00000 2.04581 R15 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R16 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R17 3.92653 0.00006 0.00000 -0.00080 -0.00080 3.92572 R18 2.69827 0.00001 0.00000 0.00002 0.00002 2.69829 R19 2.74754 0.00000 0.00000 0.00001 0.00001 2.74756 A1 2.12386 0.00001 0.00000 0.00001 0.00001 2.12386 A2 2.04203 -0.00001 0.00000 -0.00001 -0.00001 2.04202 A3 2.11724 -0.00001 0.00000 0.00001 0.00001 2.11724 A4 2.06223 -0.00001 0.00000 0.00002 0.00002 2.06225 A5 2.10302 -0.00007 0.00000 -0.00003 -0.00003 2.10299 A6 2.11022 0.00008 0.00000 -0.00006 -0.00006 2.11015 A7 2.05101 0.00000 0.00000 -0.00003 -0.00003 2.05098 A8 2.12246 0.00004 0.00000 0.00006 0.00006 2.12252 A9 2.10305 -0.00003 0.00000 -0.00003 -0.00003 2.10302 A10 2.12246 0.00001 0.00000 0.00002 0.00002 2.12248 A11 2.04209 0.00000 0.00000 -0.00002 -0.00002 2.04208 A12 2.11846 0.00000 0.00000 -0.00001 -0.00001 2.11845 A13 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A14 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A15 2.05331 0.00000 0.00000 0.00000 0.00000 2.05331 A16 2.09760 0.00000 0.00000 -0.00001 -0.00001 2.09759 A17 2.12716 0.00000 0.00000 0.00001 0.00001 2.12717 A18 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 A19 2.14665 -0.00001 0.00000 -0.00004 -0.00004 2.14661 A20 2.12640 -0.00001 0.00000 -0.00004 -0.00004 2.12636 A21 1.94791 0.00001 0.00000 0.00005 0.00005 1.94796 A22 2.13107 -0.00001 0.00000 0.00014 0.00014 2.13121 A23 2.16460 0.00000 0.00000 -0.00022 -0.00022 2.16438 A24 1.67301 0.00014 0.00000 0.00001 0.00001 1.67302 A25 1.97810 0.00000 0.00000 0.00013 0.00013 1.97823 A26 1.73038 -0.00013 0.00000 -0.00147 -0.00147 1.72890 A27 1.43192 0.00000 0.00000 0.00110 0.00110 1.43302 A28 2.24708 -0.00001 0.00000 -0.00016 -0.00016 2.24692 A29 2.12828 0.00017 0.00000 -0.00002 -0.00002 2.12826 D1 -0.02967 0.00001 0.00000 0.00009 0.00009 -0.02958 D2 -3.03924 0.00000 0.00000 0.00070 0.00070 -3.03854 D3 3.12299 0.00001 0.00000 0.00019 0.00019 3.12318 D4 0.11343 0.00000 0.00000 0.00079 0.00079 0.11422 D5 0.02052 -0.00001 0.00000 -0.00008 -0.00008 0.02044 D6 -3.12319 0.00000 0.00000 0.00001 0.00001 -3.12318 D7 -3.13262 0.00000 0.00000 -0.00018 -0.00018 -3.13280 D8 0.00686 0.00000 0.00000 -0.00009 -0.00009 0.00677 D9 0.01410 -0.00001 0.00000 0.00002 0.00002 0.01412 D10 -3.00423 -0.00003 0.00000 0.00006 0.00006 -3.00418 D11 3.02310 -0.00001 0.00000 -0.00059 -0.00059 3.02251 D12 0.00477 -0.00003 0.00000 -0.00055 -0.00055 0.00422 D13 0.10073 -0.00001 0.00000 0.00089 0.00089 0.10162 D14 -2.88399 0.00001 0.00000 0.00048 0.00048 -2.88351 D15 1.92722 -0.00008 0.00000 -0.00085 -0.00085 1.92637 D16 -2.90518 -0.00002 0.00000 0.00151 0.00151 -2.90367 D17 0.39329 0.00001 0.00000 0.00110 0.00110 0.39439 D18 -1.07869 -0.00009 0.00000 -0.00023 -0.00023 -1.07892 D19 0.01017 0.00000 0.00000 -0.00015 -0.00015 0.01002 D20 3.13233 -0.00001 0.00000 -0.00025 -0.00025 3.13208 D21 3.02994 0.00002 0.00000 -0.00018 -0.00018 3.02976 D22 -0.13108 0.00001 0.00000 -0.00029 -0.00029 -0.13136 D23 -0.49610 -0.00001 0.00000 -0.00034 -0.00034 -0.49644 D24 3.04854 0.00002 0.00000 -0.00026 -0.00026 3.04828 D25 2.77238 -0.00003 0.00000 -0.00030 -0.00030 2.77208 D26 0.03383 0.00000 0.00000 -0.00021 -0.00021 0.03361 D27 -0.02030 0.00001 0.00000 0.00017 0.00017 -0.02013 D28 3.12228 0.00000 0.00000 0.00005 0.00005 3.12233 D29 3.14157 0.00001 0.00000 0.00028 0.00028 -3.14134 D30 0.00096 0.00001 0.00000 0.00017 0.00017 0.00113 D31 0.00491 -0.00001 0.00000 -0.00005 -0.00005 0.00486 D32 -3.13465 -0.00001 0.00000 -0.00014 -0.00014 -3.13479 D33 -3.13763 0.00000 0.00000 0.00006 0.00006 -3.13758 D34 0.00599 0.00000 0.00000 -0.00003 -0.00003 0.00596 D35 0.98642 0.00001 0.00000 0.00221 0.00221 0.98863 D36 -3.13449 0.00001 0.00000 0.00201 0.00201 -3.13248 D37 -1.17104 0.00002 0.00000 0.00240 0.00240 -1.16864 D38 1.82328 -0.00002 0.00000 -0.00302 -0.00302 1.82026 Item Value Threshold Converged? Maximum Force 0.000171 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.004453 0.001800 NO RMS Displacement 0.000912 0.001200 YES Predicted change in Energy=-2.118175D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.108881 1.225533 -0.116517 2 6 0 0.871287 0.807426 0.532620 3 6 0 0.595705 -0.622101 0.634069 4 6 0 1.592823 -1.541876 0.091304 5 6 0 2.738008 -1.093388 -0.475641 6 6 0 3.004839 0.325483 -0.586579 7 1 0 2.287385 2.298390 -0.197794 8 1 0 1.382998 -2.607075 0.179616 9 1 0 3.489182 -1.781266 -0.864245 10 1 0 3.936352 0.633679 -1.055966 11 6 0 -0.612290 -1.091371 1.084099 12 1 0 -1.237365 -0.541889 1.780333 13 6 0 -0.073307 1.733543 0.891004 14 1 0 0.017604 2.780818 0.627321 15 1 0 -0.893960 1.531145 1.569558 16 1 0 -0.851763 -2.147143 1.080959 17 16 0 -1.981140 -0.202206 -0.605137 18 8 0 -3.243165 -0.716559 -0.179035 19 8 0 -1.480331 1.160458 -0.525846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.458709 0.000000 3 C 2.503363 1.459378 0.000000 4 C 2.822774 2.496916 1.461103 0.000000 5 C 2.429437 2.848566 2.458257 1.354259 0.000000 6 C 1.354175 2.457015 2.862136 2.437282 1.447999 7 H 1.090639 2.182158 3.476067 3.913264 3.432844 8 H 3.911967 3.470631 2.183227 1.089255 2.134634 9 H 3.391927 3.937758 3.458441 2.136951 1.090162 10 H 2.138342 3.456648 3.948812 3.397263 2.180726 11 C 3.770184 2.471954 1.371858 2.459902 3.695577 12 H 4.233105 2.797114 2.163447 3.444235 4.604037 13 C 2.456647 1.370543 2.462245 3.760834 4.214587 14 H 2.710285 2.152213 3.451681 4.631880 4.860720 15 H 3.457354 2.171429 2.780415 4.220518 4.925667 16 H 4.644814 3.463965 2.149564 2.705875 4.052142 17 S 4.359525 3.232675 2.889996 3.879814 4.804303 18 O 5.693859 4.444964 3.925174 4.913350 6.000367 19 O 3.613063 2.602900 2.972010 4.138569 4.782962 6 7 8 9 10 6 C 0.000000 7 H 2.135008 0.000000 8 H 3.437633 5.002394 0.000000 9 H 2.179467 4.304889 2.491509 0.000000 10 H 1.087670 2.495359 4.306828 2.463469 0.000000 11 C 4.228742 4.641319 2.663948 4.592828 5.314679 12 H 4.934663 4.940044 3.700485 5.556086 6.016136 13 C 3.693354 2.660338 4.633342 5.303405 4.591052 14 H 4.052876 2.462815 5.576212 5.923617 4.774961 15 H 4.615537 3.719294 4.923550 6.008943 5.570523 16 H 4.875237 5.590369 2.453184 4.770900 5.935104 17 S 5.013860 4.963791 4.209116 5.699561 5.993218 18 O 6.347401 6.298989 5.010396 6.850373 7.357827 19 O 4.562633 3.949454 4.784416 5.784835 5.467996 11 12 13 14 15 11 C 0.000000 12 H 1.085077 0.000000 13 C 2.882347 2.706201 0.000000 14 H 3.949590 3.734269 1.083780 0.000000 15 H 2.681902 2.111829 1.083915 1.811199 0.000000 16 H 1.082595 1.792946 3.962549 5.024578 3.710837 17 S 2.349017 2.521716 3.102481 3.796362 2.985928 18 O 2.942363 2.809425 4.146804 4.849172 3.691682 19 O 2.901061 2.876713 2.077404 2.489813 2.207251 16 17 18 19 16 H 0.000000 17 S 2.810906 0.000000 18 O 3.058262 1.427875 0.000000 19 O 3.730569 1.453944 2.598280 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 2.130374 1.197408 -0.143369 2 6 0 0.885359 0.815450 0.513805 3 6 0 0.584631 -0.606444 0.646330 4 6 0 1.565628 -1.555281 0.124624 5 6 0 2.718750 -1.139528 -0.451115 6 6 0 3.010545 0.271660 -0.592901 7 1 0 2.327757 2.264923 -0.247990 8 1 0 1.337061 -2.614436 0.236087 9 1 0 3.457860 -1.848857 -0.823969 10 1 0 3.947522 0.553072 -1.068199 11 6 0 -0.631611 -1.044429 1.105589 12 1 0 -1.247198 -0.468916 1.789130 13 6 0 -0.042937 1.765662 0.851076 14 1 0 0.066487 2.805146 0.564584 15 1 0 -0.867293 1.592643 1.533259 16 1 0 -0.889619 -2.095643 1.125391 17 16 0 -1.983938 -0.168575 -0.603789 18 8 0 -3.254985 -0.651200 -0.167509 19 8 0 -1.459265 1.186485 -0.553978 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0113784 0.6908583 0.5919449 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3166120400 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: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex3exoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000258 0.000001 -0.000062 Ang= -0.03 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) = -0.372778327471E-02 A.U. after 13 cycles NFock= 12 Conv=0.36D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003092 0.000000817 0.000002833 2 6 0.000009665 -0.000009372 -0.000000368 3 6 0.000003642 0.000003001 -0.000003091 4 6 -0.000001819 0.000000285 0.000001135 5 6 0.000001393 0.000002013 -0.000000561 6 6 0.000000751 -0.000002907 -0.000000664 7 1 0.000000091 -0.000000069 0.000000018 8 1 -0.000000026 0.000000049 -0.000000151 9 1 -0.000000056 0.000000004 -0.000000019 10 1 -0.000000087 0.000000009 0.000000000 11 6 -0.000006674 0.000003537 -0.000001163 12 1 0.000000361 -0.000000810 -0.000001300 13 6 -0.000018939 0.000000535 -0.000015083 14 1 0.000002771 0.000001805 0.000003234 15 1 0.000001389 -0.000000211 0.000003467 16 1 -0.000000349 0.000001182 -0.000000877 17 16 0.000002177 -0.000012569 0.000004676 18 8 0.000000722 -0.000000114 0.000000547 19 8 0.000008078 0.000012815 0.000007365 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018939 RMS 0.000004967 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000026110 RMS 0.000005363 Search for a saddle point. Step number 5 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.08538 0.00538 0.00733 0.00884 0.01114 Eigenvalues --- 0.01657 0.01883 0.02242 0.02280 0.02431 Eigenvalues --- 0.02585 0.02777 0.03045 0.03253 0.04325 Eigenvalues --- 0.04962 0.06452 0.07047 0.07899 0.08484 Eigenvalues --- 0.10283 0.10723 0.10945 0.11136 0.11212 Eigenvalues --- 0.11430 0.14197 0.14848 0.15032 0.16484 Eigenvalues --- 0.20070 0.23870 0.25843 0.26252 0.26374 Eigenvalues --- 0.26663 0.27401 0.27500 0.27972 0.28061 Eigenvalues --- 0.29310 0.40555 0.41603 0.42526 0.45498 Eigenvalues --- 0.49701 0.62072 0.63737 0.66942 0.70780 Eigenvalues --- 0.87358 Eigenvectors required to have negative eigenvalues: R17 D23 D25 R19 A28 1 0.72559 0.28798 0.24495 -0.21473 0.16522 D17 R7 R5 R4 D14 1 -0.16493 -0.15440 -0.13777 0.13483 -0.13140 RFO step: Lambda0=9.305149436D-09 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00008708 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75656 0.00000 0.00000 0.00001 0.00001 2.75657 R2 2.55902 0.00000 0.00000 0.00000 0.00000 2.55902 R3 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R4 2.75782 -0.00001 0.00000 0.00002 0.00002 2.75784 R5 2.58995 0.00001 0.00000 -0.00002 -0.00002 2.58994 R6 2.76108 0.00000 0.00000 0.00001 0.00001 2.76109 R7 2.59244 0.00000 0.00000 -0.00003 -0.00003 2.59241 R8 2.55918 0.00000 0.00000 -0.00001 -0.00001 2.55917 R9 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R10 2.73632 0.00000 0.00000 0.00001 0.00001 2.73633 R11 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R12 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R13 2.05050 0.00000 0.00000 -0.00001 -0.00001 2.05049 R14 2.04581 0.00000 0.00000 0.00000 0.00000 2.04580 R15 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R16 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R17 3.92572 -0.00002 0.00000 0.00020 0.00020 3.92593 R18 2.69829 0.00000 0.00000 -0.00001 -0.00001 2.69828 R19 2.74756 0.00001 0.00000 -0.00002 -0.00002 2.74754 A1 2.12386 0.00000 0.00000 0.00000 0.00000 2.12387 A2 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 A3 2.11724 0.00000 0.00000 0.00000 0.00000 2.11724 A4 2.06225 0.00000 0.00000 0.00000 0.00000 2.06225 A5 2.10299 0.00001 0.00000 0.00000 0.00000 2.10298 A6 2.11015 -0.00001 0.00000 0.00001 0.00001 2.11016 A7 2.05098 0.00000 0.00000 0.00000 0.00000 2.05097 A8 2.12252 -0.00001 0.00000 0.00000 0.00000 2.12252 A9 2.10302 0.00001 0.00000 0.00000 0.00000 2.10302 A10 2.12248 0.00000 0.00000 0.00000 0.00000 2.12249 A11 2.04208 0.00000 0.00000 0.00000 0.00000 2.04207 A12 2.11845 0.00000 0.00000 0.00000 0.00000 2.11846 A13 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A14 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A15 2.05331 0.00000 0.00000 0.00000 0.00000 2.05331 A16 2.09759 0.00000 0.00000 0.00000 0.00000 2.09759 A17 2.12717 0.00000 0.00000 0.00000 0.00000 2.12717 A18 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 A19 2.14661 0.00000 0.00000 0.00002 0.00002 2.14664 A20 2.12636 0.00000 0.00000 0.00002 0.00002 2.12638 A21 1.94796 0.00000 0.00000 0.00001 0.00001 1.94797 A22 2.13121 0.00000 0.00000 0.00000 0.00000 2.13121 A23 2.16438 0.00000 0.00000 0.00000 0.00000 2.16438 A24 1.67302 -0.00002 0.00000 0.00005 0.00005 1.67307 A25 1.97823 0.00000 0.00000 0.00000 0.00000 1.97823 A26 1.72890 0.00002 0.00000 0.00008 0.00008 1.72899 A27 1.43302 0.00000 0.00000 -0.00011 -0.00011 1.43291 A28 2.24692 0.00000 0.00000 0.00004 0.00004 2.24696 A29 2.12826 -0.00003 0.00000 0.00000 0.00000 2.12826 D1 -0.02958 0.00000 0.00000 0.00002 0.00002 -0.02955 D2 -3.03854 0.00000 0.00000 0.00000 0.00000 -3.03853 D3 3.12318 0.00000 0.00000 0.00002 0.00002 3.12320 D4 0.11422 0.00000 0.00000 0.00000 0.00000 0.11422 D5 0.02044 0.00000 0.00000 0.00000 0.00000 0.02044 D6 -3.12318 0.00000 0.00000 0.00000 0.00000 -3.12318 D7 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D8 0.00677 0.00000 0.00000 0.00000 0.00000 0.00677 D9 0.01412 0.00000 0.00000 -0.00003 -0.00003 0.01409 D10 -3.00418 0.00000 0.00000 -0.00006 -0.00006 -3.00424 D11 3.02251 0.00000 0.00000 -0.00001 -0.00001 3.02250 D12 0.00422 0.00000 0.00000 -0.00004 -0.00004 0.00417 D13 0.10162 0.00000 0.00000 -0.00007 -0.00007 0.10155 D14 -2.88351 0.00000 0.00000 -0.00003 -0.00003 -2.88354 D15 1.92637 0.00001 0.00000 0.00006 0.00006 1.92643 D16 -2.90367 0.00000 0.00000 -0.00009 -0.00009 -2.90376 D17 0.39439 0.00000 0.00000 -0.00005 -0.00005 0.39434 D18 -1.07892 0.00001 0.00000 0.00005 0.00005 -1.07887 D19 0.01002 0.00000 0.00000 0.00002 0.00002 0.01004 D20 3.13208 0.00000 0.00000 0.00002 0.00002 3.13210 D21 3.02976 0.00000 0.00000 0.00005 0.00005 3.02981 D22 -0.13136 0.00000 0.00000 0.00005 0.00005 -0.13131 D23 -0.49644 0.00000 0.00000 0.00017 0.00017 -0.49627 D24 3.04828 0.00000 0.00000 0.00001 0.00001 3.04829 D25 2.77208 0.00000 0.00000 0.00013 0.00013 2.77222 D26 0.03361 0.00000 0.00000 -0.00003 -0.00003 0.03359 D27 -0.02013 0.00000 0.00000 0.00000 0.00000 -0.02013 D28 3.12233 0.00000 0.00000 0.00000 0.00000 3.12233 D29 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D30 0.00113 0.00000 0.00000 0.00000 0.00000 0.00113 D31 0.00486 0.00000 0.00000 -0.00001 -0.00001 0.00485 D32 -3.13479 0.00000 0.00000 -0.00001 -0.00001 -3.13480 D33 -3.13758 0.00000 0.00000 -0.00001 -0.00001 -3.13759 D34 0.00596 0.00000 0.00000 -0.00001 -0.00001 0.00595 D35 0.98863 0.00000 0.00000 -0.00023 -0.00023 0.98839 D36 -3.13248 0.00000 0.00000 -0.00020 -0.00020 -3.13268 D37 -1.16864 0.00000 0.00000 -0.00023 -0.00023 -1.16887 D38 1.82026 0.00000 0.00000 0.00021 0.00021 1.82047 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000450 0.001800 YES RMS Displacement 0.000087 0.001200 YES Predicted change in Energy= 1.375634D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4587 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3542 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0906 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4594 -DE/DX = 0.0 ! ! R5 R(2,13) 1.3705 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4611 -DE/DX = 0.0 ! ! R7 R(3,11) 1.3719 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3543 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0893 -DE/DX = 0.0 ! ! R10 R(5,6) 1.448 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0902 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0877 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0851 -DE/DX = 0.0 ! ! R14 R(11,16) 1.0826 -DE/DX = 0.0 ! ! R15 R(13,14) 1.0838 -DE/DX = 0.0 ! ! R16 R(13,15) 1.0839 -DE/DX = 0.0 ! ! R17 R(13,19) 2.0774 -DE/DX = 0.0 ! ! R18 R(17,18) 1.4279 -DE/DX = 0.0 ! ! R19 R(17,19) 1.4539 -DE/DX = 0.0 ! ! A1 A(2,1,6) 121.6885 -DE/DX = 0.0 ! ! A2 A(2,1,7) 116.9992 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.3092 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.1584 -DE/DX = 0.0 ! ! A5 A(1,2,13) 120.4922 -DE/DX = 0.0 ! ! A6 A(3,2,13) 120.9028 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5123 -DE/DX = 0.0 ! ! A8 A(2,3,11) 121.6114 -DE/DX = 0.0 ! ! A9 A(4,3,11) 120.4943 -DE/DX = 0.0 ! ! A10 A(3,4,5) 121.6094 -DE/DX = 0.0 ! ! A11 A(3,4,8) 117.0024 -DE/DX = 0.0 ! ! A12 A(5,4,8) 121.3785 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.8243 -DE/DX = 0.0 ! ! A14 A(4,5,9) 121.5295 -DE/DX = 0.0 ! ! A15 A(6,5,9) 117.6461 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.1829 -DE/DX = 0.0 ! ! A17 A(1,6,10) 121.8776 -DE/DX = 0.0 ! ! A18 A(5,6,10) 117.9394 -DE/DX = 0.0 ! ! A19 A(3,11,12) 122.992 -DE/DX = 0.0 ! ! A20 A(3,11,16) 121.8315 -DE/DX = 0.0 ! ! A21 A(12,11,16) 111.61 -DE/DX = 0.0 ! ! A22 A(2,13,14) 122.1093 -DE/DX = 0.0 ! ! A23 A(2,13,15) 124.0099 -DE/DX = 0.0 ! ! A24 A(2,13,19) 95.8571 -DE/DX = 0.0 ! ! A25 A(14,13,15) 113.3445 -DE/DX = 0.0 ! ! A26 A(14,13,19) 99.0589 -DE/DX = 0.0 ! ! A27 A(15,13,19) 82.1058 -DE/DX = 0.0 ! ! A28 A(18,17,19) 128.739 -DE/DX = 0.0 ! ! A29 A(13,19,17) 121.9404 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -1.6947 -DE/DX = 0.0 ! ! D2 D(6,1,2,13) -174.0953 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 178.9451 -DE/DX = 0.0 ! ! D4 D(7,1,2,13) 6.5444 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 1.1711 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) -178.9448 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.496 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) 0.388 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.8091 -DE/DX = 0.0 ! ! D10 D(1,2,3,11) -172.1266 -DE/DX = 0.0 ! ! D11 D(13,2,3,4) 173.1772 -DE/DX = 0.0 ! ! D12 D(13,2,3,11) 0.2415 -DE/DX = 0.0 ! ! D13 D(1,2,13,14) 5.8223 -DE/DX = 0.0 ! ! D14 D(1,2,13,15) -165.213 -DE/DX = 0.0 ! ! D15 D(1,2,13,19) 110.3727 -DE/DX = 0.0 ! ! D16 D(3,2,13,14) -166.3681 -DE/DX = 0.0 ! ! D17 D(3,2,13,15) 22.5966 -DE/DX = 0.0 ! ! D18 D(3,2,13,19) -61.8176 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 0.5741 -DE/DX = 0.0 ! ! D20 D(2,3,4,8) 179.4549 -DE/DX = 0.0 ! ! D21 D(11,3,4,5) 173.5926 -DE/DX = 0.0 ! ! D22 D(11,3,4,8) -7.5266 -DE/DX = 0.0 ! ! D23 D(2,3,11,12) -28.4437 -DE/DX = 0.0 ! ! D24 D(2,3,11,16) 174.6536 -DE/DX = 0.0 ! ! D25 D(4,3,11,12) 158.8286 -DE/DX = 0.0 ! ! D26 D(4,3,11,16) 1.9259 -DE/DX = 0.0 ! ! D27 D(3,4,5,6) -1.1536 -DE/DX = 0.0 ! ! D28 D(3,4,5,9) 178.8965 -DE/DX = 0.0 ! ! D29 D(8,4,5,6) -179.9856 -DE/DX = 0.0 ! ! D30 D(8,4,5,9) 0.0646 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 0.2783 -DE/DX = 0.0 ! ! D32 D(4,5,6,10) -179.6102 -DE/DX = 0.0 ! ! D33 D(9,5,6,1) -179.77 -DE/DX = 0.0 ! ! D34 D(9,5,6,10) 0.3415 -DE/DX = 0.0 ! ! D35 D(2,13,19,17) 56.6441 -DE/DX = 0.0 ! ! D36 D(14,13,19,17) -179.4776 -DE/DX = 0.0 ! ! D37 D(15,13,19,17) -66.9583 -DE/DX = 0.0 ! ! D38 D(18,17,19,13) 104.2933 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.108881 1.225533 -0.116517 2 6 0 0.871287 0.807426 0.532620 3 6 0 0.595705 -0.622101 0.634069 4 6 0 1.592823 -1.541876 0.091304 5 6 0 2.738008 -1.093388 -0.475641 6 6 0 3.004839 0.325483 -0.586579 7 1 0 2.287385 2.298390 -0.197794 8 1 0 1.382998 -2.607075 0.179616 9 1 0 3.489182 -1.781266 -0.864245 10 1 0 3.936352 0.633679 -1.055966 11 6 0 -0.612290 -1.091371 1.084099 12 1 0 -1.237365 -0.541889 1.780333 13 6 0 -0.073307 1.733543 0.891004 14 1 0 0.017604 2.780818 0.627321 15 1 0 -0.893960 1.531145 1.569558 16 1 0 -0.851763 -2.147143 1.080959 17 16 0 -1.981140 -0.202206 -0.605137 18 8 0 -3.243165 -0.716559 -0.179035 19 8 0 -1.480331 1.160458 -0.525846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.458709 0.000000 3 C 2.503363 1.459378 0.000000 4 C 2.822774 2.496916 1.461103 0.000000 5 C 2.429437 2.848566 2.458257 1.354259 0.000000 6 C 1.354175 2.457015 2.862136 2.437282 1.447999 7 H 1.090639 2.182158 3.476067 3.913264 3.432844 8 H 3.911967 3.470631 2.183227 1.089255 2.134634 9 H 3.391927 3.937758 3.458441 2.136951 1.090162 10 H 2.138342 3.456648 3.948812 3.397263 2.180726 11 C 3.770184 2.471954 1.371858 2.459902 3.695577 12 H 4.233105 2.797114 2.163447 3.444235 4.604037 13 C 2.456647 1.370543 2.462245 3.760834 4.214587 14 H 2.710285 2.152213 3.451681 4.631880 4.860720 15 H 3.457354 2.171429 2.780415 4.220518 4.925667 16 H 4.644814 3.463965 2.149564 2.705875 4.052142 17 S 4.359525 3.232675 2.889996 3.879814 4.804303 18 O 5.693859 4.444964 3.925174 4.913350 6.000367 19 O 3.613063 2.602900 2.972010 4.138569 4.782962 6 7 8 9 10 6 C 0.000000 7 H 2.135008 0.000000 8 H 3.437633 5.002394 0.000000 9 H 2.179467 4.304889 2.491509 0.000000 10 H 1.087670 2.495359 4.306828 2.463469 0.000000 11 C 4.228742 4.641319 2.663948 4.592828 5.314679 12 H 4.934663 4.940044 3.700485 5.556086 6.016136 13 C 3.693354 2.660338 4.633342 5.303405 4.591052 14 H 4.052876 2.462815 5.576212 5.923617 4.774961 15 H 4.615537 3.719294 4.923550 6.008943 5.570523 16 H 4.875237 5.590369 2.453184 4.770900 5.935104 17 S 5.013860 4.963791 4.209116 5.699561 5.993218 18 O 6.347401 6.298989 5.010396 6.850373 7.357827 19 O 4.562633 3.949454 4.784416 5.784835 5.467996 11 12 13 14 15 11 C 0.000000 12 H 1.085077 0.000000 13 C 2.882347 2.706201 0.000000 14 H 3.949590 3.734269 1.083780 0.000000 15 H 2.681902 2.111829 1.083915 1.811199 0.000000 16 H 1.082595 1.792946 3.962549 5.024578 3.710837 17 S 2.349017 2.521716 3.102481 3.796362 2.985928 18 O 2.942363 2.809425 4.146804 4.849172 3.691682 19 O 2.901061 2.876713 2.077404 2.489813 2.207251 16 17 18 19 16 H 0.000000 17 S 2.810906 0.000000 18 O 3.058262 1.427875 0.000000 19 O 3.730569 1.453944 2.598280 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 2.130374 1.197408 -0.143369 2 6 0 0.885359 0.815450 0.513805 3 6 0 0.584631 -0.606444 0.646330 4 6 0 1.565628 -1.555281 0.124624 5 6 0 2.718750 -1.139528 -0.451115 6 6 0 3.010545 0.271660 -0.592901 7 1 0 2.327757 2.264923 -0.247990 8 1 0 1.337061 -2.614436 0.236087 9 1 0 3.457860 -1.848857 -0.823969 10 1 0 3.947522 0.553072 -1.068199 11 6 0 -0.631611 -1.044429 1.105589 12 1 0 -1.247198 -0.468916 1.789130 13 6 0 -0.042937 1.765662 0.851076 14 1 0 0.066487 2.805146 0.564584 15 1 0 -0.867293 1.592643 1.533259 16 1 0 -0.889619 -2.095643 1.125391 17 16 0 -1.983938 -0.168575 -0.603789 18 8 0 -3.254985 -0.651200 -0.167509 19 8 0 -1.459265 1.186485 -0.553978 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0113784 0.6908583 0.5919449 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16873 -1.10168 -1.08056 -1.01845 -0.99243 Alpha occ. eigenvalues -- -0.90568 -0.84891 -0.77590 -0.74768 -0.71678 Alpha occ. eigenvalues -- -0.63686 -0.61353 -0.59376 -0.56141 -0.54490 Alpha occ. eigenvalues -- -0.54017 -0.53152 -0.51862 -0.51312 -0.49681 Alpha occ. eigenvalues -- -0.48165 -0.45781 -0.44367 -0.43622 -0.42761 Alpha occ. eigenvalues -- -0.40141 -0.38039 -0.34388 -0.31283 Alpha virt. eigenvalues -- -0.03882 -0.01312 0.02282 0.03064 0.04073 Alpha virt. eigenvalues -- 0.08866 0.10092 0.13864 0.14011 0.15607 Alpha virt. eigenvalues -- 0.16549 0.17958 0.18550 0.18986 0.20315 Alpha virt. eigenvalues -- 0.20569 0.20984 0.21087 0.21236 0.21969 Alpha virt. eigenvalues -- 0.22123 0.22269 0.23446 0.27921 0.28861 Alpha virt. eigenvalues -- 0.29451 0.29985 0.33106 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16873 -1.10168 -1.08056 -1.01845 -0.99243 1 1 C 1S 0.01235 0.31334 -0.14635 0.12572 0.39194 2 1PX -0.00714 -0.03504 -0.00819 0.14048 -0.02506 3 1PY -0.00487 -0.10197 0.05335 -0.09071 0.00507 4 1PZ 0.00258 0.01688 0.00183 -0.06991 0.01298 5 2 C 1S 0.04704 0.38666 -0.09376 -0.29623 0.27740 6 1PX -0.02075 0.01403 -0.05371 0.17129 0.05060 7 1PY -0.01161 -0.05883 0.02784 -0.02852 0.20613 8 1PZ 0.00198 -0.02347 0.01597 -0.07351 -0.03552 9 3 C 1S 0.06750 0.38694 -0.10598 -0.27089 -0.31985 10 1PX -0.02935 0.04239 -0.05035 0.15110 0.04395 11 1PY 0.00788 0.04435 0.00588 -0.07191 0.19085 12 1PZ -0.00165 -0.03436 0.01765 -0.06424 -0.00616 13 4 C 1S 0.02044 0.31354 -0.15228 0.15303 -0.36895 14 1PX -0.01011 0.00934 -0.02580 0.16206 0.04618 15 1PY 0.00878 0.11234 -0.04610 0.01501 -0.01341 16 1PZ 0.00328 -0.00476 0.01082 -0.07968 -0.02225 17 5 C 1S 0.00815 0.29041 -0.16789 0.37551 -0.14887 18 1PX -0.00532 -0.08267 0.03732 -0.01595 0.09562 19 1PY 0.00230 0.06404 -0.03370 0.06206 0.10134 20 1PZ 0.00229 0.04143 -0.01940 0.00851 -0.04709 21 6 C 1S 0.00692 0.28449 -0.16338 0.35597 0.19456 22 1PX -0.00475 -0.10053 0.04687 -0.03777 -0.05233 23 1PY -0.00079 -0.01983 0.01453 -0.06051 0.13276 24 1PZ 0.00206 0.05062 -0.02433 0.01931 0.02719 25 7 H 1S 0.00348 0.09744 -0.04401 0.02713 0.18068 26 8 H 1S 0.00777 0.09560 -0.04689 0.04020 -0.16973 27 9 H 1S 0.00148 0.08376 -0.05254 0.14490 -0.06083 28 10 H 1S 0.00115 0.08087 -0.05037 0.13529 0.07828 29 11 C 1S 0.09249 0.17710 -0.02934 -0.29948 -0.30797 30 1PX -0.01508 0.09345 -0.01913 -0.07318 -0.10423 31 1PY 0.02791 0.04498 0.00930 -0.06395 0.01429 32 1PZ -0.02721 -0.03524 0.00458 0.01834 0.03988 33 12 H 1S 0.05520 0.06382 -0.00560 -0.13605 -0.09490 34 13 C 1S 0.03904 0.20251 0.00425 -0.35200 0.29780 35 1PX -0.00704 0.05692 -0.03669 -0.04906 0.08985 36 1PY -0.02377 -0.08027 0.00041 0.08843 -0.01650 37 1PZ -0.00396 -0.02788 -0.00591 0.00473 -0.03659 38 14 H 1S 0.00919 0.06776 0.00092 -0.12347 0.14048 39 15 H 1S 0.03051 0.07831 0.01719 -0.15477 0.09021 40 16 H 1S 0.03373 0.05443 -0.01882 -0.10067 -0.13834 41 17 S 1S 0.62413 -0.03484 0.04119 0.03671 -0.00784 42 1PX 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-0.02312 -0.18796 0.05888 -0.06537 4 1PZ 0.07047 -0.08486 0.03766 0.08280 -0.10093 5 2 C 1S 0.10516 -0.20156 0.22713 0.13987 -0.15582 6 1PX -0.14444 -0.18321 -0.10338 0.08941 -0.12488 7 1PY 0.13546 0.11249 -0.28260 0.08298 -0.06004 8 1PZ 0.06294 0.08343 0.06119 -0.03755 0.06835 9 3 C 1S -0.15308 -0.16655 0.20026 -0.16262 0.13015 10 1PX 0.14889 -0.23834 0.02314 -0.05170 0.10686 11 1PY 0.04239 -0.03094 0.31807 0.09735 -0.10792 12 1PZ -0.06093 0.10571 0.00152 0.00068 -0.07646 13 4 C 1S 0.26833 -0.20911 -0.29716 -0.04864 0.12729 14 1PX 0.17807 0.11895 0.02564 0.16423 -0.19338 15 1PY -0.03351 -0.05227 0.20078 -0.04619 0.03842 16 1PZ -0.08746 -0.06513 -0.00814 -0.09061 0.09388 17 5 C 1S 0.30818 0.26573 0.10561 0.14541 -0.19176 18 1PX -0.08556 0.18384 0.14761 0.00134 -0.05211 19 1PY -0.16064 0.08744 0.17028 -0.11662 0.12763 20 1PZ 0.04253 -0.09418 -0.07207 -0.00368 0.02523 21 6 C 1S -0.25336 0.30969 0.09791 -0.16778 0.18872 22 1PX 0.03509 0.12680 0.06213 -0.05787 0.07494 23 1PY -0.20858 -0.13696 -0.22855 -0.06904 0.10495 24 1PZ -0.01928 -0.06664 -0.03096 0.02954 -0.03903 25 7 H 1S -0.12272 -0.06708 -0.24895 0.04957 -0.06185 26 8 H 1S 0.11189 -0.08052 -0.25494 -0.02143 0.06552 27 9 H 1S 0.15553 0.17754 0.05646 0.11268 -0.16631 28 10 H 1S -0.12188 0.19839 0.04967 -0.12427 0.15277 29 11 C 1S -0.32728 0.32720 -0.16772 0.10095 -0.24095 30 1PX -0.03949 -0.09165 0.07831 -0.16433 0.11442 31 1PY 0.00041 0.01057 0.15467 0.00905 0.03073 32 1PZ 0.01143 0.05288 -0.03179 0.01546 -0.11700 33 12 H 1S -0.12880 0.21035 -0.07592 0.10791 -0.17717 34 13 C 1S 0.37824 0.26298 -0.15397 -0.11639 0.20960 35 1PX 0.01653 -0.09878 0.03095 0.14314 -0.11432 36 1PY 0.00058 0.04045 -0.18318 -0.06415 0.09305 37 1PZ -0.00078 0.05377 0.00329 -0.01969 0.09787 38 14 H 1S 0.17367 0.12866 -0.17568 -0.08340 0.13064 39 15 H 1S 0.16105 0.18874 -0.07485 -0.11662 0.17108 40 16 H 1S -0.14468 0.15788 -0.17706 0.06746 -0.15042 41 17 S 1S -0.03712 0.01419 0.00795 0.41392 0.31698 42 1PX -0.04397 0.04526 -0.00498 0.07479 0.00701 43 1PY 0.01866 -0.04693 0.01637 -0.03753 -0.00531 44 1PZ -0.01788 0.06678 -0.02189 0.00017 -0.04347 45 1D 0 -0.00343 0.01119 -0.00360 0.00861 -0.00013 46 1D+1 -0.00511 0.00717 -0.00103 0.00661 0.00163 47 1D-1 0.00400 0.00232 0.00041 -0.00336 0.00608 48 1D+2 0.00530 0.00477 0.00184 -0.00833 0.00241 49 1D-2 0.00601 -0.00887 0.00420 -0.00764 -0.00220 50 18 O 1S 0.06762 -0.04545 0.00981 -0.41212 -0.29642 51 1PX -0.00663 0.01564 -0.00520 0.19167 0.15647 52 1PY 0.00847 -0.01254 0.00732 0.05158 0.06851 53 1PZ -0.00957 0.02528 -0.01154 -0.04636 -0.07750 54 19 O 1S 0.05050 -0.04618 -0.03670 -0.41144 -0.30346 55 1PX 0.03125 0.04679 -0.00923 -0.08625 -0.05600 56 1PY 0.03600 0.02007 -0.03590 -0.24658 -0.16209 57 1PZ 0.03224 0.06667 -0.02040 -0.03961 0.01664 11 12 13 14 15 O O O O O Eigenvalues -- -0.63686 -0.61353 -0.59376 -0.56141 -0.54490 1 1 C 1S 0.00205 0.07564 0.17456 0.00557 0.01402 2 1PX -0.00478 0.25132 0.03361 -0.08445 -0.05738 3 1PY 0.27969 0.06210 0.22376 0.04682 0.00831 4 1PZ 0.00071 -0.12403 -0.01627 -0.08631 0.08612 5 2 C 1S 0.09592 -0.01551 -0.21243 -0.01720 0.06751 6 1PX -0.11852 -0.18830 0.11581 -0.07691 0.14036 7 1PY 0.14139 -0.20251 -0.13188 -0.00400 -0.14859 8 1PZ 0.05577 0.10834 -0.04904 -0.23941 0.02314 9 3 C 1S 0.10299 -0.02736 0.21074 0.00371 0.03514 10 1PX -0.15024 -0.07587 -0.14925 -0.06067 0.17248 11 1PY -0.07303 0.27014 -0.03601 -0.01852 0.08694 12 1PZ 0.06405 0.05657 0.06071 -0.23564 0.05459 13 4 C 1S 0.00753 0.07970 -0.17719 -0.00424 0.00149 14 1PX -0.12527 0.20478 0.06593 -0.09694 -0.06562 15 1PY -0.25011 -0.18298 0.20865 0.02375 -0.07554 16 1PZ 0.05739 -0.09876 -0.03371 -0.08259 0.11039 17 5 C 1S 0.03268 -0.03112 0.18268 0.00426 -0.02844 18 1PX 0.27513 -0.12697 0.10999 0.00954 0.16908 19 1PY -0.18980 -0.27659 -0.12774 0.00341 -0.10032 20 1PZ -0.14156 0.06506 -0.05647 -0.09730 -0.02892 21 6 C 1S 0.04184 -0.02306 -0.19246 -0.01158 -0.01725 22 1PX 0.32493 -0.00228 -0.13978 0.00300 0.14045 23 1PY 0.04235 0.31659 -0.03664 -0.02904 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0.03578 0.00324 0.01831 -0.30814 -0.12388 44 1PZ -0.10652 0.12519 -0.02459 0.27352 0.02472 45 1D 0 -0.01297 0.00984 -0.00221 0.01956 0.00900 46 1D+1 -0.00110 0.00387 0.00299 -0.01029 -0.02041 47 1D-1 -0.00620 0.01343 0.00594 0.00224 -0.00240 48 1D+2 -0.00130 0.00340 0.00630 0.03317 0.04815 49 1D-2 0.00734 0.00049 -0.00743 0.03785 -0.02842 50 18 O 1S 0.03601 0.03205 -0.02087 -0.06372 -0.31547 51 1PX -0.04660 -0.01051 0.00253 0.27862 0.38454 52 1PY 0.00607 -0.00707 0.03695 -0.20122 0.17805 53 1PZ -0.05933 0.09076 -0.04090 0.17356 -0.19016 54 19 O 1S -0.01704 -0.02840 -0.01985 0.12515 0.22131 55 1PX -0.02628 0.04994 -0.03855 0.42064 -0.07961 56 1PY -0.04989 -0.03387 0.02352 0.08984 0.47028 57 1PZ -0.11509 0.14721 0.01703 0.27904 0.06448 16 17 18 19 20 O O O O O Eigenvalues -- -0.54017 -0.53152 -0.51862 -0.51312 -0.49681 1 1 C 1S 0.02203 -0.06571 -0.00337 -0.07175 0.04170 2 1PX -0.15987 0.05981 0.04451 -0.07651 -0.06096 3 1PY 0.09065 0.44765 -0.00641 -0.10646 0.13163 4 1PZ 0.11883 -0.02127 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-0.15837 44 1PZ 0.34473 0.01222 0.26333 0.04900 -0.03997 45 1D 0 0.02519 0.00339 0.01996 0.01325 -0.00744 46 1D+1 -0.00739 -0.00589 -0.02287 -0.00838 0.00144 47 1D-1 0.03561 -0.00642 0.02981 -0.00828 -0.01528 48 1D+2 -0.04121 0.00033 0.02528 0.00630 -0.00606 49 1D-2 -0.03917 -0.00125 -0.06340 -0.01592 0.05733 50 18 O 1S 0.08897 -0.02425 -0.14031 -0.00532 0.01100 51 1PX -0.13373 0.03733 0.13289 0.00409 0.10335 52 1PY 0.13577 0.01142 0.36543 0.06518 -0.26208 53 1PZ 0.40533 0.00893 0.15474 0.07319 -0.04534 54 19 O 1S -0.16458 0.02511 0.01460 -0.00386 0.05784 55 1PX -0.19821 -0.01109 -0.20883 -0.02436 0.17643 56 1PY -0.20193 0.03691 0.17312 0.03479 -0.02625 57 1PZ 0.33168 -0.03084 0.28040 -0.05408 -0.05893 21 22 23 24 25 O O O O O Eigenvalues -- -0.48165 -0.45781 -0.44367 -0.43622 -0.42761 1 1 C 1S -0.03160 0.00257 -0.00446 -0.01520 0.01768 2 1PX 0.24013 -0.26185 0.01337 0.13260 -0.06610 3 1PY -0.11453 0.01795 0.01546 0.26989 -0.04042 4 1PZ 0.21769 0.21429 -0.10059 -0.01811 0.06281 5 2 C 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8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 H 0.000000 13 C 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.638810 Mulliken charges: 1 1 C -0.069767 2 C -0.142573 3 C 0.204525 4 C -0.259803 5 C -0.055095 6 C -0.221149 7 H 0.143321 8 H 0.160587 9 H 0.141272 10 H 0.154487 11 C -0.543478 12 H 0.178585 13 C -0.089118 14 H 0.147765 15 H 0.147592 16 H 0.176693 17 S 1.198156 18 O -0.633191 19 O -0.638810 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.073554 2 C -0.142573 3 C 0.204525 4 C -0.099215 5 C 0.086177 6 C -0.066662 11 C -0.188200 13 C 0.206239 17 S 1.198156 18 O -0.633191 19 O -0.638810 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8206 Y= 0.5584 Z= -0.3802 Tot= 2.9004 N-N= 3.373166120400D+02 E-N=-6.031500215264D+02 KE=-3.430472147446D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168734 -0.903632 2 O -1.101676 -1.079851 3 O -1.080559 -0.893059 4 O -1.018449 -1.014047 5 O -0.992433 -1.003332 6 O -0.905683 -0.908851 7 O -0.848907 -0.859794 8 O -0.775896 -0.777238 9 O -0.747679 -0.660452 10 O -0.716776 -0.679374 11 O -0.636858 -0.621374 12 O -0.613533 -0.578995 13 O -0.593756 -0.609627 14 O -0.561413 -0.453694 15 O -0.544897 -0.420816 16 O -0.540172 -0.425706 17 O -0.531518 -0.525534 18 O -0.518623 -0.427107 19 O -0.513120 -0.530803 20 O -0.496814 -0.469507 21 O -0.481655 -0.445770 22 O -0.457807 -0.442639 23 O -0.443671 -0.332512 24 O -0.436216 -0.436628 25 O -0.427614 -0.277543 26 O -0.401411 -0.384022 27 O -0.380387 -0.366193 28 O -0.343875 -0.288718 29 O -0.312834 -0.335543 30 V -0.038823 -0.289049 31 V -0.013121 -0.178003 32 V 0.022820 -0.163637 33 V 0.030635 -0.238908 34 V 0.040734 -0.195651 35 V 0.088662 -0.205857 36 V 0.100917 -0.068904 37 V 0.138643 -0.214489 38 V 0.140114 -0.210249 39 V 0.156066 -0.225793 40 V 0.165490 -0.197082 41 V 0.179583 -0.216217 42 V 0.185501 -0.207822 43 V 0.189861 -0.214365 44 V 0.203147 -0.217396 45 V 0.205689 -0.239005 46 V 0.209840 -0.244589 47 V 0.210874 -0.255879 48 V 0.212360 -0.238425 49 V 0.219694 -0.221972 50 V 0.221229 -0.212581 51 V 0.222686 -0.224492 52 V 0.234456 -0.256056 53 V 0.279213 -0.063815 54 V 0.288615 -0.119637 55 V 0.294510 -0.095718 56 V 0.299853 -0.102749 57 V 0.331060 -0.035809 Total kinetic energy from orbitals=-3.430472147446D+01 1|1| IMPERIAL COLLEGE-CHWS-274|FTS|RPM6|ZDO|C8H8O2S1|JEF15|30-Nov-2017 |0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid =ultrafine gfprint pop=full||ex3exoTS||0,1|C,2.1088807263,1.2255326664 ,-0.1165168083|C,0.8712869674,0.8074258882,0.532620483|C,0.5957053525, -0.6221007389,0.6340686129|C,1.5928226024,-1.541875582,0.0913039342|C, 2.7380076241,-1.0933878253,-0.4756412025|C,3.0048392087,0.3254826687,- 0.5865790119|H,2.2873851783,2.2983904265,-0.1977936402|H,1.382997731,- 2.6070753721,0.1796163487|H,3.4891818657,-1.7812663517,-0.8642452901|H ,3.9363520357,0.6336789178,-1.0559658867|C,-0.6122898647,-1.0913708286 ,1.0840989246|H,-1.2373649181,-0.54188864,1.7803331013|C,-0.0733066049 ,1.7335427816,0.891003812|H,0.0176037354,2.7808182377,0.6273208758|H,- 0.8939596561,1.5311450587,1.5695577742|H,-0.8517625401,-2.1471427764,1 .0809589785|S,-1.9811403672,-0.202206201,-0.6051366875|O,-3.2431653596 ,-0.7165587049,-0.1790354115|O,-1.4803307167,1.1604583755,-0.525845906 4||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0037278|RMSD=3.602e-009|RM SF=4.967e-006|Dipole=1.1055581,0.2424166,-0.1451836|PG=C01 [X(C8H8O2S1 )]||@ Some scientists claim that hydrogen, because it is so plentiful, is the basic building block of the universe. I dispute that. I say that stupidity is far more abundant than hydrogen, and THAT is the basic building block of the universe. --Frank Zappa Job cpu time: 0 days 0 hours 2 minutes 54.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 30 13:53:49 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex3exoTS.chk" -------- ex3exoTS -------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.1088807263,1.2255326664,-0.1165168083 C,0,0.8712869674,0.8074258882,0.532620483 C,0,0.5957053525,-0.6221007389,0.6340686129 C,0,1.5928226024,-1.541875582,0.0913039342 C,0,2.7380076241,-1.0933878253,-0.4756412025 C,0,3.0048392087,0.3254826687,-0.5865790119 H,0,2.2873851783,2.2983904265,-0.1977936402 H,0,1.382997731,-2.6070753721,0.1796163487 H,0,3.4891818657,-1.7812663517,-0.8642452901 H,0,3.9363520357,0.6336789178,-1.0559658867 C,0,-0.6122898647,-1.0913708286,1.0840989246 H,0,-1.2373649181,-0.54188864,1.7803331013 C,0,-0.0733066049,1.7335427816,0.891003812 H,0,0.0176037354,2.7808182377,0.6273208758 H,0,-0.8939596561,1.5311450587,1.5695577742 H,0,-0.8517625401,-2.1471427764,1.0809589785 S,0,-1.9811403672,-0.202206201,-0.6051366875 O,0,-3.2431653596,-0.7165587049,-0.1790354115 O,0,-1.4803307167,1.1604583755,-0.5258459064 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4587 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3542 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0906 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4594 calculate D2E/DX2 analytically ! ! R5 R(2,13) 1.3705 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4611 calculate D2E/DX2 analytically ! ! R7 R(3,11) 1.3719 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3543 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0893 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.448 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0902 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0877 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.0851 calculate D2E/DX2 analytically ! ! R14 R(11,16) 1.0826 calculate D2E/DX2 analytically ! ! R15 R(13,14) 1.0838 calculate D2E/DX2 analytically ! ! R16 R(13,15) 1.0839 calculate D2E/DX2 analytically ! ! R17 R(13,19) 2.0774 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.4279 calculate D2E/DX2 analytically ! ! R19 R(17,19) 1.4539 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 121.6885 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 116.9992 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.3092 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.1584 calculate D2E/DX2 analytically ! ! A5 A(1,2,13) 120.4922 calculate D2E/DX2 analytically ! ! A6 A(3,2,13) 120.9028 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.5123 calculate D2E/DX2 analytically ! ! A8 A(2,3,11) 121.6114 calculate D2E/DX2 analytically ! ! A9 A(4,3,11) 120.4943 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 121.6094 calculate D2E/DX2 analytically ! ! A11 A(3,4,8) 117.0024 calculate D2E/DX2 analytically ! ! A12 A(5,4,8) 121.3785 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.8243 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 121.5295 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 117.6461 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.1829 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 121.8776 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 117.9394 calculate D2E/DX2 analytically ! ! A19 A(3,11,12) 122.992 calculate D2E/DX2 analytically ! ! A20 A(3,11,16) 121.8315 calculate D2E/DX2 analytically ! ! A21 A(12,11,16) 111.61 calculate D2E/DX2 analytically ! ! A22 A(2,13,14) 122.1093 calculate D2E/DX2 analytically ! ! A23 A(2,13,15) 124.0099 calculate D2E/DX2 analytically ! ! A24 A(2,13,19) 95.8571 calculate D2E/DX2 analytically ! ! A25 A(14,13,15) 113.3445 calculate D2E/DX2 analytically ! ! A26 A(14,13,19) 99.0589 calculate D2E/DX2 analytically ! ! A27 A(15,13,19) 82.1058 calculate D2E/DX2 analytically ! ! A28 A(18,17,19) 128.739 calculate D2E/DX2 analytically ! ! A29 A(13,19,17) 121.9404 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -1.6947 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,13) -174.0953 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 178.9451 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,13) 6.5444 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 1.1711 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) -178.9448 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -179.496 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) 0.388 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.8091 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,11) -172.1266 calculate D2E/DX2 analytically ! ! D11 D(13,2,3,4) 173.1772 calculate D2E/DX2 analytically ! ! D12 D(13,2,3,11) 0.2415 calculate D2E/DX2 analytically ! ! D13 D(1,2,13,14) 5.8223 calculate D2E/DX2 analytically ! ! D14 D(1,2,13,15) -165.213 calculate D2E/DX2 analytically ! ! D15 D(1,2,13,19) 110.3727 calculate D2E/DX2 analytically ! ! D16 D(3,2,13,14) -166.3681 calculate D2E/DX2 analytically ! ! D17 D(3,2,13,15) 22.5966 calculate D2E/DX2 analytically ! ! D18 D(3,2,13,19) -61.8176 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,5) 0.5741 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,8) 179.4549 calculate D2E/DX2 analytically ! ! D21 D(11,3,4,5) 173.5926 calculate D2E/DX2 analytically ! ! D22 D(11,3,4,8) -7.5266 calculate D2E/DX2 analytically ! ! D23 D(2,3,11,12) -28.4437 calculate D2E/DX2 analytically ! ! D24 D(2,3,11,16) 174.6536 calculate D2E/DX2 analytically ! ! D25 D(4,3,11,12) 158.8286 calculate D2E/DX2 analytically ! ! D26 D(4,3,11,16) 1.9259 calculate D2E/DX2 analytically ! ! D27 D(3,4,5,6) -1.1536 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,9) 178.8965 calculate D2E/DX2 analytically ! ! D29 D(8,4,5,6) -179.9856 calculate D2E/DX2 analytically ! ! D30 D(8,4,5,9) 0.0646 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 0.2783 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,10) -179.6102 calculate D2E/DX2 analytically ! ! D33 D(9,5,6,1) -179.77 calculate D2E/DX2 analytically ! ! D34 D(9,5,6,10) 0.3415 calculate D2E/DX2 analytically ! ! D35 D(2,13,19,17) 56.6441 calculate D2E/DX2 analytically ! ! D36 D(14,13,19,17) -179.4776 calculate D2E/DX2 analytically ! ! D37 D(15,13,19,17) -66.9583 calculate D2E/DX2 analytically ! ! D38 D(18,17,19,13) 104.2933 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 2.108881 1.225533 -0.116517 2 6 0 0.871287 0.807426 0.532620 3 6 0 0.595705 -0.622101 0.634069 4 6 0 1.592823 -1.541876 0.091304 5 6 0 2.738008 -1.093388 -0.475641 6 6 0 3.004839 0.325483 -0.586579 7 1 0 2.287385 2.298390 -0.197794 8 1 0 1.382998 -2.607075 0.179616 9 1 0 3.489182 -1.781266 -0.864245 10 1 0 3.936352 0.633679 -1.055966 11 6 0 -0.612290 -1.091371 1.084099 12 1 0 -1.237365 -0.541889 1.780333 13 6 0 -0.073307 1.733543 0.891004 14 1 0 0.017604 2.780818 0.627321 15 1 0 -0.893960 1.531145 1.569558 16 1 0 -0.851763 -2.147143 1.080959 17 16 0 -1.981140 -0.202206 -0.605137 18 8 0 -3.243165 -0.716559 -0.179035 19 8 0 -1.480331 1.160458 -0.525846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.458709 0.000000 3 C 2.503363 1.459378 0.000000 4 C 2.822774 2.496916 1.461103 0.000000 5 C 2.429437 2.848566 2.458257 1.354259 0.000000 6 C 1.354175 2.457015 2.862136 2.437282 1.447999 7 H 1.090639 2.182158 3.476067 3.913264 3.432844 8 H 3.911967 3.470631 2.183227 1.089255 2.134634 9 H 3.391927 3.937758 3.458441 2.136951 1.090162 10 H 2.138342 3.456648 3.948812 3.397263 2.180726 11 C 3.770184 2.471954 1.371858 2.459902 3.695577 12 H 4.233105 2.797114 2.163447 3.444235 4.604037 13 C 2.456647 1.370543 2.462245 3.760834 4.214587 14 H 2.710285 2.152213 3.451681 4.631880 4.860720 15 H 3.457354 2.171429 2.780415 4.220518 4.925667 16 H 4.644814 3.463965 2.149564 2.705875 4.052142 17 S 4.359525 3.232675 2.889996 3.879814 4.804303 18 O 5.693859 4.444964 3.925174 4.913350 6.000367 19 O 3.613063 2.602900 2.972010 4.138569 4.782962 6 7 8 9 10 6 C 0.000000 7 H 2.135008 0.000000 8 H 3.437633 5.002394 0.000000 9 H 2.179467 4.304889 2.491509 0.000000 10 H 1.087670 2.495359 4.306828 2.463469 0.000000 11 C 4.228742 4.641319 2.663948 4.592828 5.314679 12 H 4.934663 4.940044 3.700485 5.556086 6.016136 13 C 3.693354 2.660338 4.633342 5.303405 4.591052 14 H 4.052876 2.462815 5.576212 5.923617 4.774961 15 H 4.615537 3.719294 4.923550 6.008943 5.570523 16 H 4.875237 5.590369 2.453184 4.770900 5.935104 17 S 5.013860 4.963791 4.209116 5.699561 5.993218 18 O 6.347401 6.298989 5.010396 6.850373 7.357827 19 O 4.562633 3.949454 4.784416 5.784835 5.467996 11 12 13 14 15 11 C 0.000000 12 H 1.085077 0.000000 13 C 2.882347 2.706201 0.000000 14 H 3.949590 3.734269 1.083780 0.000000 15 H 2.681902 2.111829 1.083915 1.811199 0.000000 16 H 1.082595 1.792946 3.962549 5.024578 3.710837 17 S 2.349017 2.521716 3.102481 3.796362 2.985928 18 O 2.942363 2.809425 4.146804 4.849172 3.691682 19 O 2.901061 2.876713 2.077404 2.489813 2.207251 16 17 18 19 16 H 0.000000 17 S 2.810906 0.000000 18 O 3.058262 1.427875 0.000000 19 O 3.730569 1.453944 2.598280 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 2.130374 1.197408 -0.143369 2 6 0 0.885359 0.815450 0.513805 3 6 0 0.584631 -0.606444 0.646330 4 6 0 1.565628 -1.555281 0.124624 5 6 0 2.718750 -1.139528 -0.451115 6 6 0 3.010545 0.271660 -0.592901 7 1 0 2.327757 2.264923 -0.247990 8 1 0 1.337061 -2.614436 0.236087 9 1 0 3.457860 -1.848857 -0.823969 10 1 0 3.947522 0.553072 -1.068199 11 6 0 -0.631611 -1.044429 1.105589 12 1 0 -1.247198 -0.468916 1.789130 13 6 0 -0.042937 1.765662 0.851076 14 1 0 0.066487 2.805146 0.564584 15 1 0 -0.867293 1.592643 1.533259 16 1 0 -0.889619 -2.095643 1.125391 17 16 0 -1.983938 -0.168575 -0.603789 18 8 0 -3.254985 -0.651200 -0.167509 19 8 0 -1.459265 1.186485 -0.553978 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0113784 0.6908583 0.5919449 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 4.025822990034 2.262773396003 -0.270927953088 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 1.673086226110 1.540977544897 0.970950586667 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 1.104792526469 -1.146013039798 1.221386730095 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 2.958607411855 -2.939054434600 0.235505909416 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 5.137692534690 -2.153395420337 -0.852483450365 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 5.689106469782 0.513363580855 -1.120419954005 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 4.398823284236 4.280084007712 -0.468632888386 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 2.526678593103 -4.940567409873 0.446139703534 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 6.534408520522 -3.493833903614 -1.557076212814 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 H10 Shell 10 S 6 bf 28 - 28 7.459735200379 1.045153710586 -2.018602876536 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 C11 Shell 11 SP 6 bf 29 - 32 -1.193571726458 -1.973685229734 2.089259793434 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 33 - 33 -2.356862818914 -0.886122401219 3.380965035620 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 C13 Shell 13 SP 6 bf 34 - 37 -0.081139876911 3.336617400284 1.608299878430 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 H14 Shell 14 S 6 bf 38 - 38 0.125643146337 5.300958617858 1.066909920494 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 H15 Shell 15 S 6 bf 39 - 39 -1.638945641057 3.009658993130 2.897440139847 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 H16 Shell 16 S 6 bf 40 - 40 -1.681136252190 -3.960192037469 2.126681128092 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 S17 Shell 17 SPD 6 bf 41 - 49 -3.749099671948 -0.318561307600 -1.140996790413 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 O18 Shell 18 SP 6 bf 50 - 53 -6.151030457773 -1.230589464996 -0.316545625964 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 O19 Shell 19 SP 6 bf 54 - 57 -2.757610619061 2.242131784879 -1.046867442378 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 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3166120400 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: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex3exoTS.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) = -0.372778327358E-02 A.U. after 2 cycles NFock= 1 Conv=0.35D-09 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.22D-01 Max=4.71D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.14D-02 Max=7.46D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.85D-02 Max=2.65D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=8.45D-03 Max=6.23D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.60D-03 Max=1.94D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=4.96D-04 Max=3.79D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.57D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.50D-05 Max=4.42D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 59 RMS=1.14D-05 Max=1.01D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=2.59D-06 Max=2.21D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 23 RMS=5.79D-07 Max=3.80D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.03D-07 Max=7.18D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=1.87D-08 Max=1.56D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=3.87D-09 Max=3.47D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 108.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16873 -1.10168 -1.08056 -1.01845 -0.99243 Alpha occ. eigenvalues -- -0.90568 -0.84891 -0.77590 -0.74768 -0.71678 Alpha occ. eigenvalues -- -0.63686 -0.61353 -0.59376 -0.56141 -0.54490 Alpha occ. eigenvalues -- -0.54017 -0.53152 -0.51862 -0.51312 -0.49681 Alpha occ. eigenvalues -- -0.48165 -0.45781 -0.44367 -0.43622 -0.42761 Alpha occ. eigenvalues -- -0.40141 -0.38039 -0.34388 -0.31283 Alpha virt. eigenvalues -- -0.03882 -0.01312 0.02282 0.03064 0.04073 Alpha virt. eigenvalues -- 0.08866 0.10092 0.13864 0.14011 0.15607 Alpha virt. eigenvalues -- 0.16549 0.17958 0.18550 0.18986 0.20315 Alpha virt. eigenvalues -- 0.20569 0.20984 0.21087 0.21236 0.21969 Alpha virt. eigenvalues -- 0.22123 0.22269 0.23446 0.27921 0.28861 Alpha virt. eigenvalues -- 0.29451 0.29985 0.33106 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16873 -1.10168 -1.08056 -1.01845 -0.99243 1 1 C 1S 0.01235 0.31334 -0.14635 0.12572 0.39194 2 1PX -0.00714 -0.03504 -0.00819 0.14048 -0.02506 3 1PY -0.00487 -0.10197 0.05335 -0.09071 0.00507 4 1PZ 0.00258 0.01688 0.00183 -0.06991 0.01298 5 2 C 1S 0.04704 0.38666 -0.09376 -0.29623 0.27740 6 1PX -0.02075 0.01403 -0.05371 0.17129 0.05060 7 1PY -0.01161 -0.05883 0.02784 -0.02852 0.20613 8 1PZ 0.00198 -0.02347 0.01597 -0.07351 -0.03552 9 3 C 1S 0.06750 0.38694 -0.10598 -0.27089 -0.31985 10 1PX -0.02935 0.04239 -0.05035 0.15110 0.04395 11 1PY 0.00788 0.04435 0.00588 -0.07191 0.19085 12 1PZ -0.00165 -0.03436 0.01765 -0.06424 -0.00616 13 4 C 1S 0.02044 0.31354 -0.15228 0.15303 -0.36895 14 1PX -0.01011 0.00934 -0.02580 0.16206 0.04618 15 1PY 0.00878 0.11234 -0.04610 0.01501 -0.01341 16 1PZ 0.00328 -0.00476 0.01082 -0.07968 -0.02225 17 5 C 1S 0.00815 0.29041 -0.16789 0.37551 -0.14887 18 1PX -0.00532 -0.08267 0.03732 -0.01595 0.09562 19 1PY 0.00230 0.06404 -0.03370 0.06206 0.10134 20 1PZ 0.00229 0.04143 -0.01940 0.00851 -0.04709 21 6 C 1S 0.00692 0.28449 -0.16338 0.35597 0.19456 22 1PX -0.00475 -0.10053 0.04687 -0.03777 -0.05233 23 1PY -0.00079 -0.01983 0.01453 -0.06051 0.13276 24 1PZ 0.00206 0.05062 -0.02433 0.01931 0.02719 25 7 H 1S 0.00348 0.09744 -0.04401 0.02713 0.18068 26 8 H 1S 0.00777 0.09560 -0.04689 0.04020 -0.16973 27 9 H 1S 0.00148 0.08376 -0.05254 0.14490 -0.06083 28 10 H 1S 0.00115 0.08087 -0.05037 0.13529 0.07828 29 11 C 1S 0.09249 0.17710 -0.02934 -0.29948 -0.30797 30 1PX -0.01508 0.09345 -0.01913 -0.07318 -0.10423 31 1PY 0.02791 0.04498 0.00930 -0.06395 0.01429 32 1PZ -0.02721 -0.03524 0.00458 0.01834 0.03988 33 12 H 1S 0.05520 0.06382 -0.00560 -0.13605 -0.09490 34 13 C 1S 0.03904 0.20251 0.00425 -0.35200 0.29780 35 1PX -0.00704 0.05692 -0.03669 -0.04906 0.08985 36 1PY -0.02377 -0.08027 0.00041 0.08843 -0.01650 37 1PZ -0.00396 -0.02788 -0.00591 0.00473 -0.03659 38 14 H 1S 0.00919 0.06776 0.00092 -0.12347 0.14048 39 15 H 1S 0.03051 0.07831 0.01719 -0.15477 0.09021 40 16 H 1S 0.03373 0.05443 -0.01882 -0.10067 -0.13834 41 17 S 1S 0.62413 -0.03484 0.04119 0.03671 -0.00784 42 1PX 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-0.02312 -0.18796 0.05888 -0.06537 4 1PZ 0.07047 -0.08486 0.03766 0.08280 -0.10093 5 2 C 1S 0.10516 -0.20156 0.22713 0.13987 -0.15582 6 1PX -0.14444 -0.18321 -0.10338 0.08941 -0.12488 7 1PY 0.13546 0.11249 -0.28260 0.08298 -0.06004 8 1PZ 0.06294 0.08343 0.06119 -0.03755 0.06835 9 3 C 1S -0.15308 -0.16655 0.20026 -0.16262 0.13015 10 1PX 0.14889 -0.23834 0.02314 -0.05170 0.10686 11 1PY 0.04239 -0.03094 0.31807 0.09735 -0.10792 12 1PZ -0.06093 0.10571 0.00152 0.00068 -0.07646 13 4 C 1S 0.26833 -0.20911 -0.29716 -0.04864 0.12729 14 1PX 0.17807 0.11895 0.02564 0.16423 -0.19338 15 1PY -0.03351 -0.05227 0.20078 -0.04619 0.03842 16 1PZ -0.08746 -0.06513 -0.00814 -0.09061 0.09388 17 5 C 1S 0.30818 0.26573 0.10561 0.14541 -0.19176 18 1PX -0.08556 0.18384 0.14761 0.00134 -0.05211 19 1PY -0.16064 0.08744 0.17028 -0.11662 0.12763 20 1PZ 0.04253 -0.09418 -0.07207 -0.00368 0.02523 21 6 C 1S -0.25336 0.30969 0.09791 -0.16778 0.18872 22 1PX 0.03509 0.12680 0.06213 -0.05787 0.07494 23 1PY -0.20858 -0.13696 -0.22855 -0.06904 0.10495 24 1PZ -0.01928 -0.06664 -0.03096 0.02954 -0.03903 25 7 H 1S -0.12272 -0.06708 -0.24895 0.04957 -0.06185 26 8 H 1S 0.11189 -0.08052 -0.25494 -0.02143 0.06552 27 9 H 1S 0.15553 0.17754 0.05646 0.11268 -0.16631 28 10 H 1S -0.12188 0.19839 0.04967 -0.12427 0.15277 29 11 C 1S -0.32728 0.32720 -0.16772 0.10095 -0.24095 30 1PX -0.03949 -0.09165 0.07831 -0.16433 0.11442 31 1PY 0.00041 0.01057 0.15467 0.00905 0.03073 32 1PZ 0.01143 0.05288 -0.03179 0.01546 -0.11700 33 12 H 1S -0.12880 0.21035 -0.07592 0.10791 -0.17717 34 13 C 1S 0.37824 0.26298 -0.15397 -0.11639 0.20960 35 1PX 0.01653 -0.09878 0.03095 0.14314 -0.11432 36 1PY 0.00058 0.04045 -0.18318 -0.06415 0.09305 37 1PZ -0.00078 0.05377 0.00329 -0.01969 0.09787 38 14 H 1S 0.17367 0.12866 -0.17568 -0.08340 0.13064 39 15 H 1S 0.16105 0.18874 -0.07485 -0.11662 0.17108 40 16 H 1S -0.14468 0.15788 -0.17706 0.06746 -0.15042 41 17 S 1S -0.03712 0.01419 0.00795 0.41392 0.31698 42 1PX -0.04397 0.04526 -0.00498 0.07479 0.00701 43 1PY 0.01866 -0.04693 0.01637 -0.03753 -0.00531 44 1PZ -0.01788 0.06678 -0.02189 0.00017 -0.04347 45 1D 0 -0.00343 0.01119 -0.00360 0.00861 -0.00013 46 1D+1 -0.00511 0.00717 -0.00103 0.00661 0.00163 47 1D-1 0.00400 0.00232 0.00041 -0.00336 0.00608 48 1D+2 0.00530 0.00477 0.00184 -0.00833 0.00241 49 1D-2 0.00601 -0.00887 0.00420 -0.00764 -0.00220 50 18 O 1S 0.06762 -0.04545 0.00981 -0.41212 -0.29642 51 1PX -0.00663 0.01564 -0.00520 0.19167 0.15647 52 1PY 0.00847 -0.01254 0.00732 0.05158 0.06851 53 1PZ -0.00957 0.02528 -0.01154 -0.04636 -0.07750 54 19 O 1S 0.05050 -0.04618 -0.03670 -0.41144 -0.30346 55 1PX 0.03125 0.04679 -0.00923 -0.08625 -0.05600 56 1PY 0.03600 0.02007 -0.03590 -0.24658 -0.16209 57 1PZ 0.03224 0.06667 -0.02040 -0.03961 0.01664 11 12 13 14 15 O O O O O Eigenvalues -- -0.63686 -0.61353 -0.59376 -0.56141 -0.54490 1 1 C 1S 0.00205 0.07564 0.17456 0.00557 0.01402 2 1PX -0.00478 0.25132 0.03361 -0.08445 -0.05738 3 1PY 0.27969 0.06210 0.22376 0.04682 0.00831 4 1PZ 0.00071 -0.12403 -0.01627 -0.08631 0.08612 5 2 C 1S 0.09592 -0.01551 -0.21243 -0.01720 0.06751 6 1PX -0.11852 -0.18830 0.11581 -0.07691 0.14036 7 1PY 0.14139 -0.20251 -0.13188 -0.00400 -0.14859 8 1PZ 0.05577 0.10834 -0.04904 -0.23941 0.02314 9 3 C 1S 0.10299 -0.02736 0.21074 0.00371 0.03514 10 1PX -0.15024 -0.07587 -0.14925 -0.06067 0.17248 11 1PY -0.07303 0.27014 -0.03601 -0.01852 0.08694 12 1PZ 0.06405 0.05657 0.06071 -0.23564 0.05459 13 4 C 1S 0.00753 0.07970 -0.17719 -0.00424 0.00149 14 1PX -0.12527 0.20478 0.06593 -0.09694 -0.06562 15 1PY -0.25011 -0.18298 0.20865 0.02375 -0.07554 16 1PZ 0.05739 -0.09876 -0.03371 -0.08259 0.11039 17 5 C 1S 0.03268 -0.03112 0.18268 0.00426 -0.02844 18 1PX 0.27513 -0.12697 0.10999 0.00954 0.16908 19 1PY -0.18980 -0.27659 -0.12774 0.00341 -0.10032 20 1PZ -0.14156 0.06506 -0.05647 -0.09730 -0.02892 21 6 C 1S 0.04184 -0.02306 -0.19246 -0.01158 -0.01725 22 1PX 0.32493 -0.00228 -0.13978 0.00300 0.14045 23 1PY 0.04235 0.31659 -0.03664 -0.02904 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0.03578 0.00324 0.01831 -0.30814 -0.12388 44 1PZ -0.10652 0.12519 -0.02459 0.27352 0.02472 45 1D 0 -0.01297 0.00984 -0.00221 0.01956 0.00900 46 1D+1 -0.00110 0.00387 0.00299 -0.01029 -0.02041 47 1D-1 -0.00620 0.01343 0.00594 0.00224 -0.00240 48 1D+2 -0.00130 0.00340 0.00630 0.03317 0.04815 49 1D-2 0.00734 0.00049 -0.00743 0.03785 -0.02842 50 18 O 1S 0.03601 0.03205 -0.02087 -0.06372 -0.31547 51 1PX -0.04660 -0.01051 0.00253 0.27862 0.38454 52 1PY 0.00607 -0.00707 0.03695 -0.20122 0.17805 53 1PZ -0.05933 0.09076 -0.04090 0.17356 -0.19016 54 19 O 1S -0.01704 -0.02840 -0.01985 0.12515 0.22131 55 1PX -0.02628 0.04994 -0.03855 0.42064 -0.07961 56 1PY -0.04989 -0.03387 0.02352 0.08984 0.47028 57 1PZ -0.11509 0.14721 0.01703 0.27904 0.06448 16 17 18 19 20 O O O O O Eigenvalues -- -0.54017 -0.53152 -0.51862 -0.51312 -0.49681 1 1 C 1S 0.02203 -0.06571 -0.00337 -0.07175 0.04170 2 1PX -0.15987 0.05981 0.04451 -0.07651 -0.06096 3 1PY 0.09065 0.44765 -0.00641 -0.10646 0.13163 4 1PZ 0.11883 -0.02127 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-0.15837 44 1PZ 0.34473 0.01222 0.26333 0.04900 -0.03997 45 1D 0 0.02519 0.00339 0.01996 0.01325 -0.00744 46 1D+1 -0.00739 -0.00589 -0.02287 -0.00838 0.00144 47 1D-1 0.03561 -0.00642 0.02981 -0.00828 -0.01528 48 1D+2 -0.04121 0.00033 0.02528 0.00630 -0.00606 49 1D-2 -0.03917 -0.00125 -0.06340 -0.01592 0.05733 50 18 O 1S 0.08897 -0.02425 -0.14031 -0.00532 0.01100 51 1PX -0.13373 0.03733 0.13289 0.00409 0.10335 52 1PY 0.13577 0.01142 0.36543 0.06518 -0.26208 53 1PZ 0.40533 0.00893 0.15474 0.07319 -0.04534 54 19 O 1S -0.16458 0.02511 0.01460 -0.00386 0.05784 55 1PX -0.19821 -0.01109 -0.20883 -0.02436 0.17643 56 1PY -0.20193 0.03691 0.17312 0.03479 -0.02625 57 1PZ 0.33168 -0.03084 0.28040 -0.05408 -0.05893 21 22 23 24 25 O O O O O Eigenvalues -- -0.48165 -0.45781 -0.44367 -0.43622 -0.42761 1 1 C 1S -0.03160 0.00257 -0.00446 -0.01520 0.01768 2 1PX 0.24013 -0.26185 0.01337 0.13260 -0.06610 3 1PY -0.11453 0.01795 0.01546 0.26989 -0.04042 4 1PZ 0.21769 0.21429 -0.10059 -0.01811 0.06281 5 2 C 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8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 H 0.000000 13 C 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.638810 Mulliken charges: 1 1 C -0.069767 2 C -0.142573 3 C 0.204525 4 C -0.259803 5 C -0.055095 6 C -0.221149 7 H 0.143321 8 H 0.160587 9 H 0.141272 10 H 0.154487 11 C -0.543478 12 H 0.178585 13 C -0.089118 14 H 0.147765 15 H 0.147592 16 H 0.176693 17 S 1.198156 18 O -0.633191 19 O -0.638810 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.073554 2 C -0.142573 3 C 0.204525 4 C -0.099216 5 C 0.086177 6 C -0.066662 11 C -0.188200 13 C 0.206239 17 S 1.198156 18 O -0.633191 19 O -0.638810 APT charges: 1 1 C 0.039202 2 C -0.430182 3 C 0.488967 4 C -0.407819 5 C 0.118613 6 C -0.439014 7 H 0.161255 8 H 0.183926 9 H 0.172897 10 H 0.201006 11 C -0.885613 12 H 0.186822 13 C 0.039434 14 H 0.185734 15 H 0.129416 16 H 0.227718 17 S 1.399861 18 O -0.835925 19 O -0.536315 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.200457 2 C -0.430182 3 C 0.488967 4 C -0.223893 5 C 0.291510 6 C -0.238007 11 C -0.471073 13 C 0.354583 17 S 1.399861 18 O -0.835925 19 O -0.536315 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8206 Y= 0.5584 Z= -0.3802 Tot= 2.9004 N-N= 3.373166120400D+02 E-N=-6.031500215271D+02 KE=-3.430472147384D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168734 -0.903632 2 O -1.101676 -1.079851 3 O -1.080559 -0.893059 4 O -1.018449 -1.014047 5 O -0.992433 -1.003332 6 O -0.905683 -0.908851 7 O -0.848907 -0.859794 8 O -0.775896 -0.777238 9 O -0.747679 -0.660452 10 O -0.716776 -0.679374 11 O -0.636858 -0.621374 12 O -0.613533 -0.578995 13 O -0.593756 -0.609627 14 O -0.561413 -0.453694 15 O -0.544897 -0.420816 16 O -0.540172 -0.425706 17 O -0.531518 -0.525534 18 O -0.518623 -0.427107 19 O -0.513120 -0.530803 20 O -0.496814 -0.469507 21 O -0.481655 -0.445770 22 O -0.457807 -0.442639 23 O -0.443671 -0.332512 24 O -0.436216 -0.436628 25 O -0.427614 -0.277543 26 O -0.401411 -0.384022 27 O -0.380387 -0.366193 28 O -0.343875 -0.288718 29 O -0.312834 -0.335543 30 V -0.038823 -0.289049 31 V -0.013121 -0.178003 32 V 0.022820 -0.163637 33 V 0.030635 -0.238908 34 V 0.040734 -0.195651 35 V 0.088662 -0.205857 36 V 0.100917 -0.068904 37 V 0.138643 -0.214489 38 V 0.140114 -0.210249 39 V 0.156066 -0.225793 40 V 0.165490 -0.197082 41 V 0.179583 -0.216217 42 V 0.185501 -0.207822 43 V 0.189861 -0.214365 44 V 0.203147 -0.217396 45 V 0.205689 -0.239005 46 V 0.209840 -0.244589 47 V 0.210874 -0.255879 48 V 0.212360 -0.238425 49 V 0.219694 -0.221972 50 V 0.221229 -0.212581 51 V 0.222686 -0.224492 52 V 0.234456 -0.256056 53 V 0.279213 -0.063815 54 V 0.288615 -0.119637 55 V 0.294510 -0.095718 56 V 0.299853 -0.102749 57 V 0.331060 -0.035809 Total kinetic energy from orbitals=-3.430472147384D+01 Exact polarizability: 159.978 11.122 117.254 -17.450 0.062 47.191 Approx polarizability: 127.270 14.941 106.598 -18.808 -1.834 37.928 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -351.7865 -1.4070 -0.4260 -0.1105 0.3913 0.5535 Low frequencies --- 1.3455 66.1137 96.0161 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 69.2716141 37.4148968 41.2723464 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -351.7865 66.1137 96.0161 Red. masses -- 7.2556 7.5121 5.8483 Frc consts -- 0.5290 0.0193 0.0318 IR Inten -- 33.3705 3.0373 0.9187 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.01 -0.01 0.10 0.03 0.16 -0.01 -0.03 -0.17 2 6 0.02 0.06 0.06 0.01 -0.01 -0.03 0.02 -0.04 -0.13 3 6 0.00 -0.02 0.06 0.01 -0.03 -0.12 0.06 -0.05 -0.09 4 6 0.02 -0.02 -0.02 0.04 0.01 -0.14 0.18 -0.04 0.12 5 6 -0.01 -0.02 -0.01 0.11 0.05 0.03 0.22 -0.02 0.22 6 6 0.01 0.01 -0.02 0.16 0.06 0.21 0.11 -0.02 0.03 7 1 0.05 0.01 -0.02 0.12 0.04 0.27 -0.11 -0.03 -0.33 8 1 0.00 -0.02 -0.03 0.00 0.01 -0.29 0.24 -0.04 0.21 9 1 0.00 0.00 -0.03 0.14 0.08 0.04 0.34 -0.01 0.43 10 1 0.00 -0.03 -0.05 0.23 0.09 0.38 0.11 0.00 0.04 11 6 0.20 -0.08 0.27 0.02 -0.07 -0.13 0.04 -0.07 -0.15 12 1 -0.04 0.06 -0.07 0.03 -0.11 -0.08 0.01 -0.09 -0.17 13 6 0.31 0.10 0.29 -0.03 -0.04 -0.10 0.04 -0.05 -0.03 14 1 0.39 0.14 0.47 -0.01 -0.03 -0.07 0.01 -0.05 -0.02 15 1 -0.02 0.04 -0.14 -0.12 -0.06 -0.21 0.12 -0.07 0.06 16 1 0.14 -0.06 0.26 0.04 -0.07 -0.18 0.06 -0.07 -0.18 17 16 -0.12 0.04 -0.11 -0.13 -0.06 0.00 -0.13 0.10 0.00 18 8 -0.02 -0.05 -0.02 -0.12 0.22 0.34 -0.09 -0.04 -0.03 19 8 -0.23 -0.06 -0.24 0.04 -0.11 -0.24 -0.18 0.11 0.17 4 5 6 A A A Frequencies -- 107.7867 158.3611 218.3093 Red. masses -- 4.9990 13.1318 5.5492 Frc consts -- 0.0342 0.1940 0.1558 IR Inten -- 3.9393 6.9540 38.8489 Atom AN X Y Z X Y Z X Y Z 1 6 -0.17 0.01 -0.11 0.11 0.04 0.02 0.06 0.03 -0.03 2 6 -0.06 -0.06 0.06 0.11 0.03 0.01 0.09 0.09 0.07 3 6 0.03 -0.08 0.08 0.10 0.04 0.05 -0.05 0.10 -0.06 4 6 0.13 -0.02 0.16 0.07 0.05 -0.03 -0.03 0.05 0.09 5 6 0.04 0.05 0.04 0.05 0.05 -0.08 -0.02 -0.01 0.06 6 6 -0.14 0.07 -0.16 0.09 0.05 -0.04 -0.03 -0.02 -0.10 7 1 -0.29 0.02 -0.22 0.12 0.04 0.06 0.09 0.02 -0.07 8 1 0.27 -0.04 0.32 0.07 0.05 -0.05 -0.03 0.06 0.21 9 1 0.11 0.09 0.08 0.00 0.05 -0.16 -0.01 -0.05 0.16 10 1 -0.24 0.12 -0.33 0.08 0.04 -0.04 -0.08 -0.08 -0.25 11 6 0.03 -0.14 0.02 0.11 0.04 0.13 -0.18 0.13 -0.32 12 1 -0.06 -0.17 -0.05 0.17 0.08 0.15 -0.15 0.08 -0.22 13 6 -0.07 -0.10 0.12 0.07 0.03 -0.05 0.18 0.11 0.22 14 1 -0.11 -0.09 0.17 0.04 0.01 -0.13 0.22 0.13 0.33 15 1 -0.06 -0.16 0.12 0.11 0.06 0.00 0.12 0.06 0.13 16 1 0.07 -0.15 -0.02 0.16 0.04 0.20 -0.17 0.13 -0.37 17 16 0.03 0.01 -0.06 -0.11 -0.14 0.18 -0.01 -0.13 -0.06 18 8 -0.03 0.25 0.04 -0.47 0.23 -0.49 -0.04 0.00 0.08 19 8 0.16 -0.04 -0.10 0.12 -0.22 0.12 0.04 -0.13 0.09 7 8 9 A A A Frequencies -- 239.2880 291.8225 304.0117 Red. masses -- 3.7029 10.5491 10.8844 Frc consts -- 0.1249 0.5293 0.5927 IR Inten -- 8.2963 42.1475 109.5383 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.01 0.19 -0.03 0.00 0.01 -0.01 0.03 -0.07 2 6 0.08 -0.01 0.12 -0.01 -0.02 0.06 0.04 0.01 -0.02 3 6 0.09 0.00 0.13 -0.05 -0.02 -0.06 0.01 0.03 0.03 4 6 0.12 0.00 0.18 0.00 0.00 0.01 -0.04 0.02 -0.05 5 6 -0.04 -0.01 -0.15 0.03 0.01 0.06 -0.01 0.02 0.01 6 6 -0.03 -0.01 -0.12 -0.05 0.02 -0.06 0.04 0.02 0.04 7 1 0.24 -0.01 0.42 -0.07 0.00 -0.03 -0.05 0.03 -0.16 8 1 0.22 0.00 0.38 0.04 0.00 0.04 -0.10 0.03 -0.16 9 1 -0.13 -0.01 -0.33 0.10 0.02 0.19 -0.02 0.02 0.00 10 1 -0.10 0.00 -0.25 -0.12 0.03 -0.18 0.08 0.00 0.11 11 6 0.00 0.00 -0.08 -0.09 -0.06 -0.19 0.05 0.12 0.18 12 1 -0.06 -0.04 -0.11 -0.02 -0.23 0.03 0.02 0.30 -0.02 13 6 -0.03 -0.02 -0.14 0.07 0.05 0.06 -0.05 -0.07 0.01 14 1 -0.06 -0.05 -0.28 0.23 0.06 0.18 -0.19 -0.07 -0.04 15 1 -0.06 0.05 -0.14 -0.05 0.10 -0.09 0.14 -0.14 0.24 16 1 0.00 0.00 -0.16 -0.11 -0.08 -0.43 -0.03 0.15 0.34 17 16 -0.08 0.04 -0.04 -0.08 0.16 0.30 -0.25 0.13 -0.20 18 8 -0.02 -0.06 0.03 0.00 -0.31 -0.11 0.01 -0.22 0.09 19 8 -0.05 0.03 -0.01 0.26 0.00 -0.39 0.47 -0.19 0.20 10 11 12 A A A Frequencies -- 348.0505 419.6494 436.5639 Red. masses -- 2.7380 2.6537 2.5805 Frc consts -- 0.1954 0.2753 0.2898 IR Inten -- 15.6228 4.4570 8.3237 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 0.00 0.04 0.01 -0.08 0.06 -0.01 0.05 2 6 0.06 -0.02 -0.02 0.00 0.15 -0.06 0.08 0.07 0.14 3 6 0.05 -0.01 -0.04 0.06 0.15 0.03 0.03 0.07 -0.01 4 6 0.03 -0.03 0.00 -0.03 0.04 0.07 -0.08 0.02 -0.13 5 6 0.03 -0.01 -0.01 -0.07 -0.09 -0.06 0.08 -0.05 0.15 6 6 0.02 -0.01 -0.03 0.03 -0.10 0.08 -0.07 -0.05 -0.13 7 1 0.05 0.01 0.03 0.13 -0.02 -0.16 0.08 -0.02 -0.02 8 1 0.04 -0.03 0.03 -0.12 0.06 0.14 -0.23 0.04 -0.29 9 1 0.04 0.00 0.00 -0.20 -0.14 -0.22 0.21 -0.07 0.48 10 1 0.01 -0.01 -0.05 0.14 -0.16 0.24 -0.24 -0.07 -0.47 11 6 -0.03 0.24 0.01 0.11 -0.08 -0.06 0.08 -0.03 0.02 12 1 0.14 0.46 0.00 -0.06 -0.31 -0.04 0.08 -0.15 0.11 13 6 -0.10 -0.21 0.11 -0.13 -0.01 0.09 -0.09 -0.01 -0.03 14 1 -0.29 -0.14 0.30 -0.36 0.04 0.22 -0.20 -0.02 -0.09 15 1 -0.06 -0.48 0.10 -0.04 -0.28 0.13 -0.11 -0.07 -0.06 16 1 -0.21 0.29 0.20 0.34 -0.14 -0.22 0.13 -0.04 -0.13 17 16 0.00 -0.01 0.02 0.00 0.01 0.01 -0.01 0.00 -0.01 18 8 -0.01 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.01 0.00 19 8 -0.05 0.04 -0.10 0.01 0.00 -0.03 -0.02 0.01 0.00 13 14 15 A A A Frequencies -- 448.2756 489.4009 558.2164 Red. masses -- 2.8239 4.8024 6.7800 Frc consts -- 0.3343 0.6777 1.2448 IR Inten -- 7.6055 0.5121 1.3804 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.02 -0.14 0.18 0.06 -0.07 0.03 0.35 -0.02 2 6 0.10 -0.03 0.19 0.15 -0.07 -0.10 0.16 -0.02 -0.06 3 6 0.09 -0.02 0.22 -0.18 0.02 0.08 0.15 -0.05 -0.05 4 6 -0.02 0.02 -0.06 -0.13 0.14 0.06 -0.12 -0.33 0.05 5 6 0.00 0.02 -0.02 -0.12 0.16 0.08 -0.25 0.04 0.13 6 6 0.07 0.01 0.08 0.17 0.08 -0.11 -0.24 0.08 0.12 7 1 -0.30 -0.01 -0.52 0.11 0.08 0.03 0.01 0.33 -0.05 8 1 -0.16 0.01 -0.39 -0.03 0.11 0.03 -0.13 -0.31 0.00 9 1 -0.11 0.02 -0.24 -0.18 0.03 0.17 -0.10 0.22 0.05 10 1 0.08 0.03 0.12 0.18 -0.08 -0.14 -0.18 -0.17 0.07 11 6 -0.05 0.04 -0.07 -0.14 -0.15 0.09 0.15 0.00 -0.09 12 1 -0.05 -0.02 -0.01 -0.28 -0.36 0.13 0.15 0.01 -0.10 13 6 0.03 -0.03 -0.02 0.08 -0.20 -0.04 0.12 -0.08 -0.09 14 1 -0.05 -0.09 -0.29 -0.11 -0.16 0.07 0.07 -0.09 -0.12 15 1 0.07 0.08 0.05 0.15 -0.41 0.00 0.14 -0.10 -0.08 16 1 -0.14 0.05 -0.26 0.03 -0.20 -0.05 0.13 0.00 -0.11 17 16 -0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 18 8 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 19 8 -0.04 0.02 -0.04 -0.02 0.02 -0.01 0.00 -0.01 0.01 16 17 18 A A A Frequencies -- 707.5677 712.6977 747.5127 Red. masses -- 1.4232 1.7248 1.1258 Frc consts -- 0.4198 0.5162 0.3706 IR Inten -- 21.3503 0.7188 7.5476 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.02 0.02 0.00 0.03 -0.01 0.00 -0.01 2 6 -0.05 -0.01 -0.11 -0.07 0.00 -0.13 -0.02 -0.01 -0.05 3 6 0.05 -0.01 0.10 0.07 -0.01 0.16 0.03 0.00 0.05 4 6 -0.01 0.00 -0.03 0.00 -0.01 0.00 0.00 -0.01 -0.01 5 6 0.02 0.00 0.02 0.03 0.00 0.05 0.00 0.00 -0.01 6 6 -0.03 0.00 -0.04 -0.01 0.00 -0.03 -0.01 0.00 -0.01 7 1 0.17 0.00 0.37 0.04 0.00 0.09 0.05 0.00 0.10 8 1 -0.05 -0.01 -0.12 -0.23 -0.01 -0.49 0.04 -0.01 0.08 9 1 0.08 0.01 0.14 -0.06 0.01 -0.12 0.05 0.00 0.09 10 1 0.02 0.01 0.08 -0.10 0.00 -0.21 0.05 0.01 0.10 11 6 -0.01 0.01 -0.01 -0.02 0.01 -0.05 0.00 0.04 0.04 12 1 -0.02 -0.03 0.01 -0.23 0.07 -0.29 0.29 -0.19 0.47 13 6 0.03 0.02 0.07 -0.01 0.01 -0.02 0.00 0.00 -0.01 14 1 -0.31 -0.08 -0.43 0.23 0.11 0.45 0.15 0.05 0.24 15 1 0.40 0.08 0.52 -0.20 -0.09 -0.27 -0.13 -0.04 -0.18 16 1 -0.05 0.02 -0.14 0.10 -0.02 0.15 -0.28 0.09 -0.62 17 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.01 0.00 -0.03 0.01 -0.01 0.02 0.00 -0.01 0.01 19 20 21 A A A Frequencies -- 813.7910 822.3799 855.4527 Red. masses -- 1.2855 5.2306 2.8849 Frc consts -- 0.5016 2.0842 1.2439 IR Inten -- 51.6950 5.3847 28.6753 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 0.06 0.03 -0.22 0.01 0.11 0.10 -0.05 2 6 -0.01 0.00 -0.05 -0.11 0.02 0.04 -0.01 0.13 0.02 3 6 -0.03 0.00 -0.05 0.09 -0.04 -0.07 -0.07 -0.11 0.04 4 6 0.04 0.01 0.05 -0.09 -0.19 0.07 0.06 -0.14 -0.04 5 6 0.04 -0.02 0.03 -0.21 0.22 0.12 0.04 -0.04 -0.02 6 6 0.00 -0.01 0.07 0.29 0.09 -0.12 0.05 0.01 -0.02 7 1 -0.14 0.01 -0.29 -0.14 -0.17 -0.01 0.18 0.08 -0.14 8 1 -0.11 0.01 -0.21 0.00 -0.21 -0.10 0.17 -0.16 -0.04 9 1 -0.21 0.00 -0.47 -0.33 0.12 -0.01 0.12 0.05 -0.04 10 1 -0.30 0.00 -0.53 0.19 -0.03 -0.31 0.08 -0.11 -0.05 11 6 -0.01 -0.01 0.03 0.14 0.01 -0.06 -0.11 -0.09 0.04 12 1 0.15 -0.08 0.24 0.34 0.16 0.01 -0.10 0.18 -0.15 13 6 0.02 0.01 0.01 -0.11 0.10 0.07 -0.07 0.12 0.01 14 1 -0.09 -0.01 -0.08 -0.08 0.06 -0.07 -0.50 0.13 -0.03 15 1 0.15 -0.02 0.17 -0.09 0.25 0.12 -0.13 -0.14 -0.11 16 1 -0.11 0.01 -0.15 -0.04 0.06 -0.08 -0.56 0.04 -0.05 17 16 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.04 0.03 18 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.07 0.04 -0.02 19 8 0.00 0.01 -0.01 0.00 0.00 -0.01 -0.03 -0.12 0.03 22 23 24 A A A Frequencies -- 893.3374 897.8423 945.4787 Red. masses -- 4.4581 1.6001 1.5382 Frc consts -- 2.0962 0.7600 0.8101 IR Inten -- 84.3427 16.2850 6.3009 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.09 0.07 0.04 0.00 0.07 -0.03 -0.04 0.05 2 6 -0.04 -0.06 -0.05 -0.03 0.00 -0.06 0.02 0.00 -0.01 3 6 0.02 0.05 0.00 0.04 -0.01 0.08 0.03 -0.02 0.02 4 6 -0.06 0.12 -0.03 -0.04 -0.04 -0.11 -0.02 0.10 0.03 5 6 -0.04 0.01 0.00 -0.03 0.00 -0.07 -0.03 0.02 -0.01 6 6 -0.01 0.00 0.07 0.04 0.00 0.06 -0.04 -0.02 0.00 7 1 -0.25 -0.07 -0.09 -0.22 0.00 -0.42 -0.10 -0.04 -0.12 8 1 0.03 0.13 0.33 0.31 -0.04 0.53 -0.08 0.09 -0.02 9 1 -0.08 -0.06 0.08 0.20 0.03 0.33 -0.02 -0.06 0.18 10 1 -0.21 0.10 -0.26 -0.16 0.01 -0.32 -0.01 0.03 0.11 11 6 0.10 0.08 -0.04 -0.02 0.01 0.00 0.05 -0.11 -0.05 12 1 -0.14 0.12 -0.31 -0.15 -0.07 -0.06 0.46 0.40 -0.05 13 6 0.06 -0.11 -0.02 0.00 0.03 0.00 0.06 0.04 -0.06 14 1 -0.05 -0.17 -0.30 -0.03 0.06 0.10 -0.23 0.12 0.20 15 1 -0.05 -0.10 -0.16 0.08 -0.04 0.08 0.17 -0.38 0.02 16 1 0.03 0.09 -0.35 0.10 -0.02 0.02 -0.42 0.05 0.18 17 16 -0.01 0.09 0.05 0.00 -0.02 -0.01 0.00 -0.01 0.00 18 8 0.19 0.09 -0.06 -0.04 -0.02 0.01 -0.01 -0.01 0.00 19 8 -0.10 -0.29 0.03 0.02 0.05 -0.01 0.01 0.02 0.00 25 26 27 A A A Frequencies -- 955.6368 962.5816 985.6938 Red. masses -- 1.5446 1.5123 1.6817 Frc consts -- 0.8311 0.8256 0.9627 IR Inten -- 3.0118 1.4696 3.7766 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.08 -0.07 -0.09 -0.04 -0.10 -0.04 -0.01 -0.07 2 6 -0.03 -0.01 -0.01 0.03 0.01 0.04 0.01 0.00 0.02 3 6 0.03 -0.01 0.03 0.00 0.00 0.01 -0.01 0.00 -0.02 4 6 -0.04 0.08 -0.03 -0.03 -0.02 -0.07 0.05 -0.01 0.09 5 6 0.00 -0.02 0.01 0.03 0.02 0.07 -0.07 0.00 -0.14 6 6 0.03 -0.02 0.05 0.02 0.00 0.07 0.06 0.00 0.12 7 1 0.21 0.06 0.16 0.23 -0.03 0.55 0.13 -0.01 0.27 8 1 0.04 0.08 0.23 0.20 -0.02 0.32 -0.18 -0.01 -0.38 9 1 -0.10 -0.11 -0.01 -0.15 0.04 -0.34 0.30 0.01 0.57 10 1 -0.10 -0.15 -0.28 -0.18 0.08 -0.28 -0.23 0.02 -0.43 11 6 0.02 -0.08 -0.03 0.00 0.01 0.00 -0.01 0.01 0.00 12 1 0.26 0.27 -0.07 -0.07 -0.01 -0.05 0.01 -0.05 0.07 13 6 -0.06 -0.06 0.07 0.04 0.04 -0.05 0.01 0.01 -0.01 14 1 0.34 -0.14 -0.21 -0.20 0.10 0.17 -0.04 0.01 0.01 15 1 -0.21 0.45 -0.03 0.08 -0.31 -0.06 0.01 -0.05 -0.02 16 1 -0.31 0.04 0.12 0.04 -0.01 0.00 0.06 -0.01 0.02 17 16 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 18 8 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 19 8 0.01 0.02 0.00 0.01 0.02 0.00 0.00 -0.01 0.00 28 29 30 A A A Frequencies -- 1040.5406 1058.0270 1106.3715 Red. masses -- 1.3833 1.2668 1.7929 Frc consts -- 0.8824 0.8355 1.2930 IR Inten -- 122.4920 19.8810 4.0105 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.01 0.01 0.02 -0.01 0.01 -0.06 0.00 2 6 0.00 0.00 0.00 0.01 0.00 0.04 0.02 0.03 -0.01 3 6 0.02 0.00 0.04 0.00 0.00 -0.01 0.01 -0.04 -0.01 4 6 -0.01 -0.01 -0.02 0.00 0.00 0.00 0.03 0.06 -0.01 5 6 0.01 0.00 0.01 0.00 0.00 0.00 -0.04 0.16 0.02 6 6 0.00 -0.01 0.00 0.01 0.00 0.00 -0.10 -0.13 0.05 7 1 0.04 0.01 0.01 0.03 0.01 0.02 0.49 -0.18 -0.27 8 1 0.07 -0.02 0.07 -0.01 0.00 0.01 0.53 -0.07 -0.28 9 1 0.01 0.02 -0.03 0.00 -0.01 0.00 0.07 0.29 -0.03 10 1 0.01 -0.02 0.00 0.01 -0.04 -0.02 -0.04 -0.34 0.02 11 6 -0.08 0.01 -0.09 0.02 -0.01 0.03 0.00 0.02 0.01 12 1 0.43 -0.20 0.55 -0.11 0.06 -0.15 -0.06 -0.02 -0.02 13 6 -0.01 0.02 -0.01 -0.08 -0.01 -0.09 -0.01 -0.01 0.01 14 1 0.06 0.04 0.11 0.38 0.10 0.47 0.05 -0.02 -0.02 15 1 0.07 0.02 0.10 0.43 0.16 0.56 -0.02 0.05 0.01 16 1 0.31 -0.08 0.54 -0.11 0.02 -0.13 0.05 0.00 -0.05 17 16 -0.03 0.02 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 18 8 0.07 0.03 -0.02 0.04 0.02 -0.01 0.01 0.00 0.00 19 8 -0.03 -0.05 -0.01 -0.02 -0.03 -0.02 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1166.9201 1178.5206 1194.4453 Red. masses -- 1.3701 11.5421 1.0587 Frc consts -- 1.0992 9.4452 0.8900 IR Inten -- 11.9940 266.7695 1.8198 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.07 0.01 0.00 -0.04 0.00 -0.01 0.01 0.01 2 6 0.05 0.06 -0.04 0.00 0.04 0.01 0.03 0.03 -0.01 3 6 -0.02 0.08 0.02 -0.01 0.02 0.01 0.01 -0.04 -0.01 4 6 -0.01 -0.07 0.00 0.00 -0.01 0.00 -0.02 0.00 0.01 5 6 0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 6 6 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 7 1 0.28 -0.13 -0.15 0.18 -0.07 -0.10 0.27 -0.05 -0.14 8 1 -0.29 0.02 0.15 -0.11 0.02 0.07 0.24 -0.08 -0.12 9 1 0.34 0.45 -0.17 0.13 0.19 -0.07 -0.36 -0.48 0.18 10 1 -0.13 0.53 0.07 -0.05 0.21 0.02 -0.14 0.63 0.08 11 6 -0.01 -0.05 0.00 -0.01 0.00 -0.04 0.00 0.01 0.00 12 1 0.04 0.05 -0.01 0.11 -0.12 0.20 -0.03 -0.03 0.01 13 6 0.00 -0.05 0.01 -0.04 -0.05 -0.06 -0.01 0.00 0.00 14 1 0.16 -0.07 -0.08 0.18 -0.02 0.14 0.03 0.00 -0.01 15 1 -0.02 0.05 -0.01 0.19 0.09 0.24 0.00 0.04 0.01 16 1 -0.18 0.01 0.07 -0.03 0.01 0.25 0.02 -0.01 0.00 17 16 -0.01 -0.01 0.00 0.29 0.24 -0.07 0.00 0.00 0.00 18 8 0.02 0.01 -0.01 -0.47 -0.18 0.16 0.00 0.00 0.00 19 8 0.00 0.01 0.00 -0.11 -0.30 -0.01 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1271.4445 1301.9199 1322.5800 Red. masses -- 1.3234 1.1477 1.2029 Frc consts -- 1.2605 1.1461 1.2397 IR Inten -- 1.0049 27.1095 23.0343 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.00 0.03 0.03 -0.02 0.04 0.00 -0.02 2 6 0.06 0.07 -0.04 -0.03 -0.04 0.02 0.04 -0.03 -0.02 3 6 -0.04 0.10 0.03 -0.05 -0.03 0.02 0.03 -0.06 -0.02 4 6 -0.01 -0.03 0.01 -0.03 0.02 0.01 -0.02 0.04 0.01 5 6 -0.01 -0.03 0.00 0.00 -0.04 0.00 -0.02 0.02 0.01 6 6 -0.01 -0.02 0.00 0.01 0.00 -0.01 -0.01 -0.06 0.01 7 1 -0.57 0.11 0.29 0.12 0.00 -0.06 -0.21 0.05 0.11 8 1 0.60 -0.19 -0.30 0.06 -0.01 -0.03 -0.07 0.05 0.04 9 1 0.05 0.05 -0.03 0.13 0.15 -0.06 0.08 0.14 -0.04 10 1 -0.03 0.08 0.02 -0.02 0.16 0.01 -0.08 0.23 0.04 11 6 -0.01 -0.03 0.00 -0.03 0.00 0.01 0.02 0.02 0.00 12 1 0.11 0.13 -0.01 0.33 0.51 -0.10 -0.11 -0.16 0.02 13 6 -0.01 -0.03 0.01 0.00 0.01 -0.01 0.01 -0.01 -0.01 14 1 0.10 -0.04 -0.03 -0.15 0.04 0.09 -0.52 0.14 0.33 15 1 -0.01 0.08 0.01 -0.01 0.09 0.01 -0.12 0.61 -0.01 16 1 -0.05 -0.01 0.00 0.57 -0.16 -0.36 -0.10 0.04 0.07 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1359.6755 1382.1714 1448.0939 Red. masses -- 1.9050 1.9547 6.5206 Frc consts -- 2.0750 2.2001 8.0562 IR Inten -- 7.2000 14.5447 16.7481 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.06 0.05 0.05 -0.02 -0.03 0.22 0.06 -0.12 2 6 0.08 0.06 -0.05 0.07 0.07 -0.03 -0.25 -0.28 0.12 3 6 -0.04 0.09 0.03 0.04 -0.09 -0.02 -0.11 0.35 0.06 4 6 0.08 -0.09 -0.04 0.06 -0.01 -0.03 0.18 -0.15 -0.09 5 6 0.04 0.07 -0.02 0.01 0.14 -0.01 0.00 0.19 0.00 6 6 -0.03 0.07 0.01 -0.04 -0.14 0.02 -0.07 -0.18 0.03 7 1 0.13 -0.09 -0.06 -0.48 0.10 0.25 -0.02 0.05 0.02 8 1 -0.21 0.01 0.11 -0.45 0.13 0.22 -0.07 -0.02 0.04 9 1 -0.28 -0.36 0.14 -0.14 -0.09 0.07 -0.29 -0.25 0.14 10 1 0.08 -0.42 -0.04 -0.09 0.15 0.05 -0.15 0.39 0.08 11 6 -0.06 -0.04 0.02 -0.08 -0.02 0.04 0.05 -0.02 -0.03 12 1 0.13 0.23 -0.02 0.04 0.17 -0.03 0.06 0.04 0.00 13 6 0.04 -0.07 -0.01 -0.06 0.05 0.03 0.05 0.01 -0.02 14 1 -0.27 0.03 0.20 0.29 -0.03 -0.17 -0.22 0.02 0.09 15 1 -0.06 0.45 -0.02 -0.01 -0.20 0.02 0.02 -0.12 -0.02 16 1 0.11 -0.07 -0.09 0.24 -0.10 -0.15 -0.22 0.09 0.10 17 16 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1572.6683 1651.0533 1658.7762 Red. masses -- 8.3344 9.6258 9.8553 Frc consts -- 12.1450 15.4601 15.9769 IR Inten -- 140.3696 98.5165 18.0574 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 -0.09 -0.07 -0.04 0.08 0.02 0.25 -0.26 -0.13 2 6 -0.24 0.39 0.09 -0.37 0.26 0.15 0.06 -0.09 -0.02 3 6 -0.31 -0.25 0.13 0.44 0.10 -0.19 0.21 0.05 -0.09 4 6 0.17 0.03 -0.08 -0.03 0.02 0.01 0.32 0.13 -0.16 5 6 -0.10 -0.04 0.05 -0.05 0.00 0.02 -0.35 -0.24 0.17 6 6 -0.07 0.07 0.03 0.10 -0.12 -0.05 -0.20 0.37 0.10 7 1 -0.22 0.01 0.10 -0.07 0.08 0.02 0.01 -0.18 0.00 8 1 -0.21 0.11 0.09 0.11 -0.02 -0.05 0.09 0.16 -0.03 9 1 -0.09 -0.02 0.04 0.05 0.10 -0.02 -0.19 0.03 0.10 10 1 -0.07 0.08 0.03 0.06 0.09 -0.03 -0.17 0.10 0.09 11 6 0.20 0.14 -0.14 -0.32 -0.12 0.15 -0.18 -0.06 0.08 12 1 0.15 -0.18 0.13 -0.15 0.14 0.05 -0.10 0.07 0.04 13 6 0.15 -0.25 -0.11 0.25 -0.26 -0.11 -0.08 0.08 0.03 14 1 0.07 -0.18 0.02 -0.08 -0.16 0.08 0.00 0.05 -0.02 15 1 0.22 0.06 0.05 0.19 0.07 -0.08 -0.06 -0.02 0.03 16 1 0.14 0.10 0.06 0.00 -0.18 -0.04 0.00 -0.09 -0.03 17 16 0.00 -0.03 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 19 8 0.04 0.05 0.02 0.01 0.00 0.01 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1734.2646 2707.7582 2709.9199 Red. masses -- 9.6141 1.0962 1.0939 Frc consts -- 17.0369 4.7355 4.7331 IR Inten -- 48.6944 34.7679 63.6625 Atom AN X Y Z X Y Z X Y Z 1 6 -0.33 0.25 0.17 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.10 -0.02 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.10 0.02 0.05 0.00 0.00 0.00 0.00 -0.01 0.00 4 6 0.39 0.07 -0.20 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.36 -0.14 0.18 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.28 -0.28 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.11 0.14 -0.05 -0.01 -0.05 0.00 0.00 0.00 0.00 8 1 -0.04 0.18 0.02 0.00 -0.01 0.00 -0.01 -0.05 0.01 9 1 0.02 0.27 -0.01 0.00 0.00 0.00 -0.01 0.01 0.01 10 1 0.09 0.25 -0.04 0.01 0.00 -0.01 0.00 0.00 0.00 11 6 0.02 0.01 -0.01 0.00 -0.01 -0.01 0.03 -0.07 -0.04 12 1 0.02 0.01 0.01 -0.07 0.06 0.07 -0.49 0.40 0.53 13 6 -0.01 0.02 0.01 -0.05 -0.05 0.05 0.01 0.01 -0.01 14 1 0.01 0.02 0.00 0.03 0.59 -0.14 0.00 -0.09 0.02 15 1 -0.01 0.01 -0.01 0.59 0.08 -0.49 -0.08 -0.01 0.07 16 1 0.00 0.02 0.00 0.02 0.08 0.00 0.16 0.52 -0.03 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2743.8972 2746.8365 2756.4947 Red. masses -- 1.0704 1.0698 1.0720 Frc consts -- 4.7482 4.7557 4.7993 IR Inten -- 62.5681 50.1988 71.8187 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 0.00 -0.01 -0.05 0.00 0.00 -0.01 0.00 2 6 0.00 0.00 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 -0.01 -0.02 0.00 0.01 0.02 0.00 -0.01 -0.06 0.01 5 6 -0.03 0.02 0.01 0.04 -0.03 -0.02 0.02 -0.02 -0.01 6 6 0.02 0.01 -0.01 0.01 -0.01 0.00 -0.03 -0.01 0.02 7 1 0.12 0.67 -0.06 0.11 0.62 -0.06 0.02 0.11 -0.01 8 1 0.08 0.34 -0.04 -0.08 -0.35 0.04 0.17 0.75 -0.08 9 1 0.35 -0.33 -0.17 -0.45 0.43 0.23 -0.25 0.23 0.12 10 1 -0.32 -0.09 0.16 -0.06 -0.02 0.03 0.40 0.12 -0.20 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 12 1 -0.02 0.01 0.02 0.02 -0.01 -0.02 -0.06 0.06 0.07 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 14 1 0.00 0.01 0.00 0.00 -0.03 0.01 -0.01 -0.08 0.02 15 1 0.04 0.01 -0.03 0.04 0.01 -0.04 0.05 0.01 -0.04 16 1 0.01 0.02 0.00 0.00 0.00 0.00 -0.02 -0.10 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2761.2223 2765.5642 2775.9999 Red. masses -- 1.0566 1.0746 1.0549 Frc consts -- 4.7463 4.8425 4.7895 IR Inten -- 225.1348 209.5234 111.9351 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 -0.02 0.00 0.00 0.01 0.00 2 6 0.00 0.00 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 -0.01 0.00 0.01 0.02 0.00 0.00 -0.01 0.00 5 6 0.01 -0.01 -0.01 -0.02 0.01 0.01 0.01 -0.01 0.00 6 6 0.01 0.00 -0.01 -0.05 -0.01 0.03 0.01 0.00 0.00 7 1 -0.01 -0.04 0.00 0.05 0.30 -0.03 -0.01 -0.08 0.01 8 1 0.04 0.19 -0.02 -0.05 -0.25 0.03 0.04 0.17 -0.02 9 1 -0.13 0.13 0.07 0.22 -0.21 -0.11 -0.08 0.08 0.04 10 1 -0.18 -0.05 0.09 0.65 0.19 -0.33 -0.11 -0.03 0.05 11 6 0.00 -0.01 0.00 -0.01 -0.01 0.01 -0.04 -0.04 0.03 12 1 0.03 -0.03 -0.04 0.09 -0.09 -0.10 0.29 -0.28 -0.33 13 6 0.03 -0.05 -0.01 0.01 -0.01 0.00 -0.01 0.01 0.00 14 1 0.07 0.69 -0.19 0.02 0.21 -0.06 -0.02 -0.17 0.05 15 1 -0.44 -0.10 0.37 -0.13 -0.03 0.11 0.10 0.02 -0.09 16 1 0.03 0.11 0.00 0.06 0.23 0.00 0.19 0.76 -0.01 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 16 and mass 31.97207 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 897.265892612.317533048.83309 X 0.99981 -0.00227 -0.01922 Y 0.00237 0.99999 0.00493 Z 0.01921 -0.00498 0.99980 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09653 0.03316 0.02841 Rotational constants (GHZ): 2.01138 0.69086 0.59194 1 imaginary frequencies ignored. Zero-point vibrational energy 346301.0 (Joules/Mol) 82.76792 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 95.12 138.15 155.08 227.85 314.10 (Kelvin) 344.28 419.87 437.40 500.77 603.78 628.12 644.97 704.14 803.15 1018.03 1025.41 1075.50 1170.86 1183.22 1230.80 1285.31 1291.79 1360.33 1374.95 1384.94 1418.19 1497.10 1522.26 1591.82 1678.94 1695.63 1718.54 1829.32 1873.17 1902.90 1956.27 1988.63 2083.48 2262.72 2375.49 2386.61 2495.22 3895.86 3898.97 3947.85 3952.08 3965.98 3972.78 3979.03 3994.04 Zero-point correction= 0.131899 (Hartree/Particle) Thermal correction to Energy= 0.142126 Thermal correction to Enthalpy= 0.143070 Thermal correction to Gibbs Free Energy= 0.095805 Sum of electronic and zero-point Energies= 0.128171 Sum of electronic and thermal Energies= 0.138398 Sum of electronic and thermal Enthalpies= 0.139342 Sum of electronic and thermal Free Energies= 0.092078 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.185 38.223 99.477 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.348 Vibrational 87.408 32.261 27.865 Vibration 1 0.598 1.970 4.266 Vibration 2 0.603 1.952 3.534 Vibration 3 0.606 1.943 3.308 Vibration 4 0.621 1.893 2.569 Vibration 5 0.646 1.813 1.973 Vibration 6 0.657 1.780 1.808 Vibration 7 0.687 1.689 1.463 Vibration 8 0.695 1.666 1.395 Vibration 9 0.726 1.579 1.175 Vibration 10 0.782 1.428 0.893 Vibration 11 0.797 1.391 0.837 Vibration 12 0.807 1.365 0.801 Vibration 13 0.845 1.274 0.685 Vibration 14 0.914 1.122 0.527 Q Log10(Q) Ln(Q) Total Bot 0.856313D-44 -44.067368 -101.468864 Total V=0 0.399823D+17 16.601868 38.227213 Vib (Bot) 0.104528D-57 -57.980768 -133.505653 Vib (Bot) 1 0.312112D+01 0.494310 1.138191 Vib (Bot) 2 0.213905D+01 0.330220 0.760360 Vib (Bot) 3 0.190104D+01 0.278992 0.642403 Vib (Bot) 4 0.127725D+01 0.106276 0.244711 Vib (Bot) 5 0.906711D+00 -0.042531 -0.097931 Vib (Bot) 6 0.819700D+00 -0.086345 -0.198817 Vib (Bot) 7 0.654654D+00 -0.183988 -0.423648 Vib (Bot) 8 0.624138D+00 -0.204720 -0.471384 Vib (Bot) 9 0.530764D+00 -0.275099 -0.633438 Vib (Bot) 10 0.418531D+00 -0.378272 -0.871003 Vib (Bot) 11 0.397062D+00 -0.401142 -0.923663 Vib (Bot) 12 0.383084D+00 -0.416706 -0.959502 Vib (Bot) 13 0.338971D+00 -0.469838 -1.081841 Vib (Bot) 14 0.278910D+00 -0.554535 -1.276865 Vib (V=0) 0.488053D+03 2.688467 6.190424 Vib (V=0) 1 0.366091D+01 0.563589 1.297713 Vib (V=0) 2 0.269671D+01 0.430834 0.992031 Vib (V=0) 3 0.246570D+01 0.391940 0.902475 Vib (V=0) 4 0.187163D+01 0.272220 0.626810 Vib (V=0) 5 0.153543D+01 0.186231 0.428814 Vib (V=0) 6 0.146016D+01 0.164401 0.378546 Vib (V=0) 7 0.132375D+01 0.121808 0.280472 Vib (V=0) 8 0.129972D+01 0.113849 0.262147 Vib (V=0) 9 0.122918D+01 0.089617 0.206351 Vib (V=0) 10 0.115205D+01 0.061471 0.141543 Vib (V=0) 11 0.113848D+01 0.056326 0.129695 Vib (V=0) 12 0.112988D+01 0.053034 0.122114 Vib (V=0) 13 0.110407D+01 0.042997 0.099004 Vib (V=0) 14 0.107253D+01 0.030410 0.070021 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.956945D+06 5.980887 13.771501 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003092 0.000000817 0.000002832 2 6 0.000009665 -0.000009372 -0.000000367 3 6 0.000003642 0.000003000 -0.000003091 4 6 -0.000001819 0.000000285 0.000001135 5 6 0.000001393 0.000002013 -0.000000561 6 6 0.000000751 -0.000002907 -0.000000663 7 1 0.000000091 -0.000000069 0.000000018 8 1 -0.000000025 0.000000049 -0.000000151 9 1 -0.000000056 0.000000004 -0.000000019 10 1 -0.000000087 0.000000009 0.000000000 11 6 -0.000006674 0.000003537 -0.000001163 12 1 0.000000361 -0.000000810 -0.000001300 13 6 -0.000018938 0.000000535 -0.000015083 14 1 0.000002771 0.000001804 0.000003234 15 1 0.000001389 -0.000000211 0.000003468 16 1 -0.000000349 0.000001182 -0.000000877 17 16 0.000002178 -0.000012569 0.000004675 18 8 0.000000722 -0.000000114 0.000000548 19 8 0.000008077 0.000012815 0.000007365 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018938 RMS 0.000004967 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000026111 RMS 0.000005363 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04920 0.00558 0.00717 0.00865 0.01095 Eigenvalues --- 0.01712 0.01973 0.02251 0.02277 0.02339 Eigenvalues --- 0.02621 0.02789 0.03048 0.03308 0.04259 Eigenvalues --- 0.04718 0.06361 0.07158 0.08028 0.08478 Eigenvalues --- 0.10303 0.10760 0.10943 0.11130 0.11242 Eigenvalues --- 0.11381 0.14279 0.14804 0.14990 0.16466 Eigenvalues --- 0.20328 0.24761 0.26095 0.26240 0.26409 Eigenvalues --- 0.26900 0.27405 0.27554 0.27992 0.28044 Eigenvalues --- 0.31121 0.40351 0.41658 0.43522 0.45663 Eigenvalues --- 0.49730 0.64044 0.64520 0.67271 0.71104 Eigenvalues --- 0.96931 Eigenvectors required to have negative eigenvalues: R17 D23 D25 D17 R19 1 0.74601 0.32284 0.27505 -0.21019 -0.16789 D14 A28 R7 R4 R5 1 -0.16630 0.15394 -0.12898 0.11371 -0.11290 Angle between quadratic step and forces= 97.38 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00009264 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75656 0.00000 0.00000 0.00001 0.00001 2.75657 R2 2.55902 0.00000 0.00000 -0.00001 -0.00001 2.55901 R3 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R4 2.75782 -0.00001 0.00000 0.00002 0.00002 2.75785 R5 2.58995 0.00001 0.00000 -0.00002 -0.00002 2.58993 R6 2.76108 0.00000 0.00000 0.00001 0.00001 2.76110 R7 2.59244 0.00000 0.00000 -0.00003 -0.00003 2.59240 R8 2.55918 0.00000 0.00000 -0.00001 -0.00001 2.55917 R9 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R10 2.73632 0.00000 0.00000 0.00001 0.00001 2.73633 R11 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R12 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R13 2.05050 0.00000 0.00000 -0.00001 -0.00001 2.05049 R14 2.04581 0.00000 0.00000 0.00000 0.00000 2.04580 R15 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R16 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R17 3.92572 -0.00002 0.00000 0.00030 0.00030 3.92602 R18 2.69829 0.00000 0.00000 -0.00002 -0.00002 2.69828 R19 2.74756 0.00001 0.00000 -0.00003 -0.00003 2.74753 A1 2.12386 0.00000 0.00000 0.00000 0.00000 2.12387 A2 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 A3 2.11724 0.00000 0.00000 0.00000 0.00000 2.11725 A4 2.06225 0.00000 0.00000 0.00000 0.00000 2.06225 A5 2.10299 0.00001 0.00000 0.00000 0.00000 2.10299 A6 2.11015 -0.00001 0.00000 0.00001 0.00001 2.11016 A7 2.05098 0.00000 0.00000 0.00000 0.00000 2.05097 A8 2.12252 -0.00001 0.00000 0.00000 0.00000 2.12252 A9 2.10302 0.00001 0.00000 0.00000 0.00000 2.10303 A10 2.12248 0.00000 0.00000 0.00000 0.00000 2.12249 A11 2.04208 0.00000 0.00000 0.00000 0.00000 2.04207 A12 2.11845 0.00000 0.00000 0.00000 0.00000 2.11846 A13 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A14 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A15 2.05331 0.00000 0.00000 0.00000 0.00000 2.05331 A16 2.09759 0.00000 0.00000 0.00000 0.00000 2.09759 A17 2.12717 0.00000 0.00000 0.00000 0.00000 2.12717 A18 2.05843 0.00000 0.00000 -0.00001 -0.00001 2.05843 A19 2.14661 0.00000 0.00000 0.00003 0.00003 2.14664 A20 2.12636 0.00000 0.00000 0.00002 0.00002 2.12638 A21 1.94796 0.00000 0.00000 0.00001 0.00001 1.94797 A22 2.13121 0.00000 0.00000 0.00001 0.00001 2.13122 A23 2.16438 0.00000 0.00000 0.00000 0.00000 2.16438 A24 1.67302 -0.00002 0.00000 0.00002 0.00002 1.67305 A25 1.97823 0.00000 0.00000 -0.00001 -0.00001 1.97823 A26 1.72890 0.00002 0.00000 0.00012 0.00012 1.72903 A27 1.43302 0.00000 0.00000 -0.00013 -0.00013 1.43289 A28 2.24692 0.00000 0.00000 0.00005 0.00005 2.24697 A29 2.12826 -0.00003 0.00000 -0.00003 -0.00003 2.12823 D1 -0.02958 0.00000 0.00000 0.00005 0.00005 -0.02953 D2 -3.03854 0.00000 0.00000 0.00002 0.00002 -3.03852 D3 3.12318 0.00000 0.00000 0.00004 0.00004 3.12322 D4 0.11422 0.00000 0.00000 0.00001 0.00001 0.11423 D5 0.02044 0.00000 0.00000 -0.00001 -0.00001 0.02043 D6 -3.12318 0.00000 0.00000 -0.00001 -0.00001 -3.12319 D7 -3.13280 0.00000 0.00000 -0.00001 -0.00001 -3.13280 D8 0.00677 0.00000 0.00000 0.00000 0.00000 0.00677 D9 0.01412 0.00000 0.00000 -0.00005 -0.00005 0.01407 D10 -3.00418 0.00000 0.00000 -0.00009 -0.00009 -3.00427 D11 3.02251 0.00000 0.00000 -0.00002 -0.00002 3.02249 D12 0.00422 0.00000 0.00000 -0.00006 -0.00006 0.00415 D13 0.10162 0.00000 0.00000 -0.00010 -0.00010 0.10151 D14 -2.88351 0.00000 0.00000 -0.00008 -0.00008 -2.88359 D15 1.92637 0.00001 0.00000 0.00006 0.00006 1.92643 D16 -2.90367 0.00000 0.00000 -0.00013 -0.00013 -2.90380 D17 0.39439 0.00000 0.00000 -0.00011 -0.00011 0.39428 D18 -1.07892 0.00001 0.00000 0.00003 0.00003 -1.07889 D19 0.01002 0.00000 0.00000 0.00003 0.00003 0.01004 D20 3.13208 0.00000 0.00000 0.00003 0.00003 3.13211 D21 3.02976 0.00000 0.00000 0.00007 0.00007 3.02983 D22 -0.13136 0.00000 0.00000 0.00007 0.00007 -0.13130 D23 -0.49644 0.00000 0.00000 0.00021 0.00021 -0.49622 D24 3.04828 0.00000 0.00000 0.00002 0.00002 3.04830 D25 2.77208 0.00000 0.00000 0.00017 0.00017 2.77225 D26 0.03361 0.00000 0.00000 -0.00003 -0.00003 0.03359 D27 -0.02013 0.00000 0.00000 0.00001 0.00001 -0.02013 D28 3.12233 0.00000 0.00000 0.00000 0.00000 3.12234 D29 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D30 0.00113 0.00000 0.00000 0.00000 0.00000 0.00113 D31 0.00486 0.00000 0.00000 -0.00001 -0.00001 0.00484 D32 -3.13479 0.00000 0.00000 -0.00002 -0.00002 -3.13481 D33 -3.13758 0.00000 0.00000 -0.00001 -0.00001 -3.13759 D34 0.00596 0.00000 0.00000 -0.00001 -0.00001 0.00595 D35 0.98863 0.00000 0.00000 -0.00017 -0.00017 0.98845 D36 -3.13248 0.00000 0.00000 -0.00013 -0.00013 -3.13261 D37 -1.16864 0.00000 0.00000 -0.00016 -0.00016 -1.16881 D38 1.82026 0.00000 0.00000 0.00015 0.00015 1.82042 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000451 0.001800 YES RMS Displacement 0.000093 0.001200 YES Predicted change in Energy= 1.973895D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4587 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3542 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0906 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4594 -DE/DX = 0.0 ! ! R5 R(2,13) 1.3705 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4611 -DE/DX = 0.0 ! ! R7 R(3,11) 1.3719 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3543 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0893 -DE/DX = 0.0 ! ! R10 R(5,6) 1.448 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0902 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0877 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0851 -DE/DX = 0.0 ! ! R14 R(11,16) 1.0826 -DE/DX = 0.0 ! ! R15 R(13,14) 1.0838 -DE/DX = 0.0 ! ! R16 R(13,15) 1.0839 -DE/DX = 0.0 ! ! R17 R(13,19) 2.0774 -DE/DX = 0.0 ! ! R18 R(17,18) 1.4279 -DE/DX = 0.0 ! ! R19 R(17,19) 1.4539 -DE/DX = 0.0 ! ! A1 A(2,1,6) 121.6885 -DE/DX = 0.0 ! ! A2 A(2,1,7) 116.9992 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.3092 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.1584 -DE/DX = 0.0 ! ! A5 A(1,2,13) 120.4922 -DE/DX = 0.0 ! ! A6 A(3,2,13) 120.9028 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5123 -DE/DX = 0.0 ! ! A8 A(2,3,11) 121.6114 -DE/DX = 0.0 ! ! A9 A(4,3,11) 120.4943 -DE/DX = 0.0 ! ! A10 A(3,4,5) 121.6094 -DE/DX = 0.0 ! ! A11 A(3,4,8) 117.0024 -DE/DX = 0.0 ! ! A12 A(5,4,8) 121.3785 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.8243 -DE/DX = 0.0 ! ! A14 A(4,5,9) 121.5295 -DE/DX = 0.0 ! ! A15 A(6,5,9) 117.6461 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.1829 -DE/DX = 0.0 ! ! A17 A(1,6,10) 121.8776 -DE/DX = 0.0 ! ! A18 A(5,6,10) 117.9394 -DE/DX = 0.0 ! ! A19 A(3,11,12) 122.992 -DE/DX = 0.0 ! ! A20 A(3,11,16) 121.8315 -DE/DX = 0.0 ! ! A21 A(12,11,16) 111.61 -DE/DX = 0.0 ! ! A22 A(2,13,14) 122.1093 -DE/DX = 0.0 ! ! A23 A(2,13,15) 124.0099 -DE/DX = 0.0 ! ! A24 A(2,13,19) 95.8571 -DE/DX = 0.0 ! ! A25 A(14,13,15) 113.3445 -DE/DX = 0.0 ! ! A26 A(14,13,19) 99.0589 -DE/DX = 0.0 ! ! A27 A(15,13,19) 82.1058 -DE/DX = 0.0 ! ! A28 A(18,17,19) 128.739 -DE/DX = 0.0 ! ! A29 A(13,19,17) 121.9404 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -1.6947 -DE/DX = 0.0 ! ! D2 D(6,1,2,13) -174.0953 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 178.9451 -DE/DX = 0.0 ! ! D4 D(7,1,2,13) 6.5444 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 1.1711 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) -178.9448 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.496 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) 0.388 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.8091 -DE/DX = 0.0 ! ! D10 D(1,2,3,11) -172.1266 -DE/DX = 0.0 ! ! D11 D(13,2,3,4) 173.1772 -DE/DX = 0.0 ! ! D12 D(13,2,3,11) 0.2415 -DE/DX = 0.0 ! ! D13 D(1,2,13,14) 5.8223 -DE/DX = 0.0 ! ! D14 D(1,2,13,15) -165.213 -DE/DX = 0.0 ! ! D15 D(1,2,13,19) 110.3727 -DE/DX = 0.0 ! ! D16 D(3,2,13,14) -166.3681 -DE/DX = 0.0 ! ! D17 D(3,2,13,15) 22.5966 -DE/DX = 0.0 ! ! D18 D(3,2,13,19) -61.8176 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 0.5741 -DE/DX = 0.0 ! ! D20 D(2,3,4,8) 179.4549 -DE/DX = 0.0 ! ! D21 D(11,3,4,5) 173.5926 -DE/DX = 0.0 ! ! D22 D(11,3,4,8) -7.5266 -DE/DX = 0.0 ! ! D23 D(2,3,11,12) -28.4437 -DE/DX = 0.0 ! ! D24 D(2,3,11,16) 174.6536 -DE/DX = 0.0 ! ! D25 D(4,3,11,12) 158.8286 -DE/DX = 0.0 ! ! D26 D(4,3,11,16) 1.9259 -DE/DX = 0.0 ! ! D27 D(3,4,5,6) -1.1536 -DE/DX = 0.0 ! ! D28 D(3,4,5,9) 178.8965 -DE/DX = 0.0 ! ! D29 D(8,4,5,6) -179.9856 -DE/DX = 0.0 ! ! D30 D(8,4,5,9) 0.0646 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 0.2783 -DE/DX = 0.0 ! ! D32 D(4,5,6,10) -179.6102 -DE/DX = 0.0 ! ! D33 D(9,5,6,1) -179.77 -DE/DX = 0.0 ! ! D34 D(9,5,6,10) 0.3415 -DE/DX = 0.0 ! ! D35 D(2,13,19,17) 56.6441 -DE/DX = 0.0 ! ! D36 D(14,13,19,17) -179.4776 -DE/DX = 0.0 ! ! D37 D(15,13,19,17) -66.9583 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 30 13:54:37 2017.