Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6888. 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 22-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\as6115\Year 3\Y3 transition structures\3\exo ts opt.ch k Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ---------- exo ts opt ---------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.74761 -1.0928 -0.4695 C -1.60594 -1.54838 0.10075 C -0.60172 -0.63387 0.63771 C -0.86471 0.79351 0.5266 C -2.09434 1.22068 -0.12494 C -3.00083 0.32623 -0.5893 H 0.84002 -2.16608 1.08136 H -3.50449 -1.77686 -0.85355 H -1.40623 -2.61462 0.19623 C 0.60197 -1.11141 1.09339 C 0.09855 1.71433 0.87329 H -2.26269 2.29446 -0.21373 H -3.92917 0.64172 -1.05957 H 0.88905 1.51534 1.58902 S 1.98766 -0.1555 -0.61719 O 1.44645 1.19509 -0.51003 O 3.25495 -0.64649 -0.18212 H 0.01334 2.76085 0.60159 H 1.23435 -0.56542 1.78291 Add virtual bond connecting atoms O16 and C11 Dist= 3.78D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.355 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4464 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0901 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4605 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.089 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4557 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3728 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4557 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3769 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3555 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0905 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0874 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0813 calculate D2E/DX2 analytically ! ! R14 R(10,19) 1.0833 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0848 calculate D2E/DX2 analytically ! ! R16 R(11,16) 2.0 calculate D2E/DX2 analytically ! ! R17 R(11,18) 1.0846 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.4589 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.427 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8104 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.4852 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.7044 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.568 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.3728 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 117.0486 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.4975 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.4714 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.6579 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.3284 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 120.674 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.4899 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.641 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 117.1159 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.2391 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.1274 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 118.0283 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.8442 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 121.914 calculate D2E/DX2 analytically ! ! A20 A(3,10,19) 123.2184 calculate D2E/DX2 analytically ! ! A21 A(7,10,19) 111.7267 calculate D2E/DX2 analytically ! ! A22 A(4,11,14) 123.5893 calculate D2E/DX2 analytically ! ! A23 A(4,11,16) 97.1061 calculate D2E/DX2 analytically ! ! A24 A(4,11,18) 121.8198 calculate D2E/DX2 analytically ! ! A25 A(14,11,16) 85.2736 calculate D2E/DX2 analytically ! ! A26 A(14,11,18) 113.5492 calculate D2E/DX2 analytically ! ! A27 A(16,11,18) 97.4806 calculate D2E/DX2 analytically ! ! A28 A(16,15,17) 128.7238 calculate D2E/DX2 analytically ! ! A29 A(11,16,15) 122.7624 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 1.1805 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.9602 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -178.874 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.0943 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.2275 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 179.6643 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.825 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -0.2832 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.6045 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -173.7073 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -179.4347 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 7.4626 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.8507 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -172.7171 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 172.1651 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 0.2987 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) -0.7147 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,19) -159.0108 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) -173.5256 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,19) 28.1783 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 1.8152 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) -178.9058 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) 173.6972 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,12) -7.0238 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,14) -25.9706 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,16) 63.0618 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,18) 166.4624 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,14) 162.339 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,16) -108.6285 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,18) -5.2279 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -1.2945 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) 178.818 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) 179.4561 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) -0.4314 calculate D2E/DX2 analytically ! ! D35 D(4,11,16,15) -57.7722 calculate D2E/DX2 analytically ! ! D36 D(14,11,16,15) 65.5341 calculate D2E/DX2 analytically ! ! D37 D(18,11,16,15) 178.7056 calculate D2E/DX2 analytically ! ! D38 D(17,15,16,11) -102.1819 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 -2.747609 -1.092799 -0.469503 2 6 0 -1.605943 -1.548376 0.100754 3 6 0 -0.601724 -0.633871 0.637710 4 6 0 -0.864706 0.793513 0.526600 5 6 0 -2.094344 1.220680 -0.124936 6 6 0 -3.000829 0.326226 -0.589300 7 1 0 0.840018 -2.166077 1.081356 8 1 0 -3.504485 -1.776856 -0.853550 9 1 0 -1.406226 -2.614623 0.196230 10 6 0 0.601965 -1.111405 1.093390 11 6 0 0.098545 1.714328 0.873286 12 1 0 -2.262691 2.294460 -0.213726 13 1 0 -3.929170 0.641720 -1.059572 14 1 0 0.889049 1.515341 1.589015 15 16 0 1.987658 -0.155496 -0.617192 16 8 0 1.446448 1.195090 -0.510025 17 8 0 3.254945 -0.646494 -0.182122 18 1 0 0.013338 2.760848 0.601587 19 1 0 1.234351 -0.565423 1.782906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355044 0.000000 3 C 2.457917 1.460513 0.000000 4 C 2.845297 2.493035 1.455655 0.000000 5 C 2.428511 2.820841 2.499781 1.455672 0.000000 6 C 1.446411 2.436394 2.860602 2.454916 1.355506 7 H 4.053166 2.706633 2.150139 3.460204 4.640662 8 H 1.090086 2.137138 3.457787 3.934469 3.391843 9 H 2.135054 1.088984 2.183004 3.466667 3.909757 10 C 3.696299 2.459904 1.372789 2.470038 3.767363 11 C 4.217065 3.761293 2.461689 1.376933 2.459451 12 H 3.431340 3.911215 3.472589 2.180662 1.090517 13 H 2.180097 3.397096 3.947125 3.453972 2.139001 14 H 4.925969 4.222117 2.783253 2.173803 3.453272 15 S 4.829400 3.920399 2.916937 3.216342 4.335772 16 O 4.777676 4.149307 2.976139 2.564622 3.561763 17 O 6.025980 4.951933 3.942864 4.421248 5.666083 18 H 4.860109 4.630585 3.450177 2.155688 2.709664 19 H 4.605158 3.444285 2.165024 2.798402 4.232049 6 7 8 9 10 6 C 0.000000 7 H 4.873887 0.000000 8 H 2.178635 4.771798 0.000000 9 H 3.436337 2.455657 2.491301 0.000000 10 C 4.228280 1.081271 4.593074 2.664093 0.000000 11 C 3.697581 3.956086 5.305860 4.632770 2.878653 12 H 2.135380 5.585735 4.304305 5.000069 4.638397 13 H 1.087432 5.934008 2.464206 4.306513 5.314121 14 H 4.614131 3.716579 6.008979 4.925925 2.688467 15 S 5.011770 2.871337 5.731344 4.269357 2.400000 16 O 4.532051 3.767983 5.784653 4.811492 2.933259 17 O 6.344028 3.120478 6.886104 5.073775 2.980164 18 H 4.053492 5.018782 5.923112 5.574510 3.947492 19 H 4.935499 1.791581 5.556531 3.699920 1.083255 11 12 13 14 15 11 C 0.000000 12 H 2.663378 0.000000 13 H 4.594444 2.494826 0.000000 14 H 1.084786 3.713538 5.567177 0.000000 15 S 3.047378 4.922452 5.986661 2.977581 0.000000 16 O 2.000000 3.879964 5.431896 2.195273 1.458930 17 O 4.080469 6.252561 7.351253 3.661683 1.427018 18 H 1.084567 2.462227 4.774256 1.814710 3.726718 19 H 2.704575 4.939106 6.016546 2.118114 2.548722 16 17 18 19 16 O 0.000000 17 O 2.601848 0.000000 18 H 2.396056 4.767829 0.000000 19 H 2.898607 2.819700 3.735032 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 -2.747609 -1.092799 -0.469503 2 6 0 -1.605943 -1.548376 0.100754 3 6 0 -0.601724 -0.633871 0.637710 4 6 0 -0.864706 0.793513 0.526600 5 6 0 -2.094344 1.220680 -0.124936 6 6 0 -3.000829 0.326226 -0.589300 7 1 0 0.840018 -2.166077 1.081356 8 1 0 -3.504485 -1.776856 -0.853550 9 1 0 -1.406226 -2.614623 0.196230 10 6 0 0.601965 -1.111405 1.093390 11 6 0 0.098545 1.714328 0.873286 12 1 0 -2.262691 2.294460 -0.213726 13 1 0 -3.929170 0.641720 -1.059572 14 1 0 0.889049 1.515341 1.589015 15 16 0 1.987658 -0.155496 -0.617192 16 8 0 1.446448 1.195090 -0.510025 17 8 0 3.254945 -0.646494 -0.182122 18 1 0 0.013338 2.760848 0.601587 19 1 0 1.234351 -0.565423 1.782906 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0172870 0.6905079 0.5923989 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -5.192228396265 -2.065090366334 -0.887232174465 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -3.034792390513 -2.926006302879 0.190397380896 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 -1.137093363611 -1.197842458868 1.205097166306 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -1.634057103815 1.499522427700 0.995129695681 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -3.957736101261 2.306751258225 -0.236094910035 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 -5.670744631234 0.616478298000 -1.113615696006 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 1.587403937007 -4.093292397896 2.043466606256 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 -6.622516857137 -3.357770640195 -1.612975826621 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -2.657382119033 -4.940921153347 0.370820873160 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 1.137549122732 -2.100251121571 2.066207570539 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 0.186223623837 3.239610449858 1.650271289787 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 -4.275865662803 4.335901410868 -0.403883693374 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 -7.425054831050 1.212675696140 -2.002300983971 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 1.680059660443 2.863579395302 3.002803085151 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S15 Shell 15 SPD 6 bf 39 - 47 3.756129542764 -0.293845114927 -1.166323937305 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O16 Shell 16 SP 6 bf 48 - 51 2.733391068349 2.258392626516 -0.963807656822 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O17 Shell 17 SP 6 bf 52 - 55 6.150954829654 -1.221697059983 -0.344160788670 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 0.025205888826 5.217246655439 1.136834589208 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 2.332585556265 -1.068494764524 3.369203974782 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4731736753 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.356295323928E-02 A.U. after 22 cycles NFock= 21 Conv=0.70D-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=6.86D-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=5.81D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.50D-05 Max=8.67D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.89D-05 Max=2.83D-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=5.98D-09 Max=5.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17035 -1.10101 -1.08244 -1.01651 -0.99015 Alpha occ. eigenvalues -- -0.90387 -0.84756 -0.77480 -0.75078 -0.71703 Alpha occ. eigenvalues -- -0.63539 -0.61215 -0.59174 -0.56591 -0.54709 Alpha occ. eigenvalues -- -0.54124 -0.52934 -0.51815 -0.51250 -0.49646 Alpha occ. eigenvalues -- -0.48079 -0.45684 -0.44771 -0.43501 -0.42973 Alpha occ. eigenvalues -- -0.39917 -0.37751 -0.34521 -0.31023 Alpha virt. eigenvalues -- -0.03512 -0.01766 0.02047 0.03125 0.04161 Alpha virt. eigenvalues -- 0.08908 0.09980 0.14108 0.14240 0.15933 Alpha virt. eigenvalues -- 0.16800 0.18096 0.18655 0.19129 0.20447 Alpha virt. eigenvalues -- 0.20628 0.20946 0.21162 0.21439 0.22158 Alpha virt. eigenvalues -- 0.22342 0.22482 0.23725 0.27406 0.28369 Alpha virt. eigenvalues -- 0.28925 0.29517 0.32602 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17035 -1.10101 -1.08244 -1.01651 -0.99015 1 1 C 1S 0.00674 0.27253 -0.19463 0.37672 -0.14017 2 1PX 0.00465 0.07990 -0.04635 0.01875 -0.09285 3 1PY 0.00184 0.05815 -0.03825 0.06033 0.10575 4 1PZ 0.00200 0.04014 -0.02401 0.00999 -0.04561 5 2 C 1S 0.01759 0.29607 -0.18229 0.15833 -0.36661 6 1PX 0.00928 -0.00416 0.02431 -0.15950 -0.05081 7 1PY 0.00753 0.10767 -0.05803 0.02076 -0.01226 8 1PZ 0.00308 -0.00216 0.01003 -0.07858 -0.02473 9 3 C 1S 0.06091 0.37396 -0.14489 -0.26346 -0.32883 10 1PX 0.02722 -0.03653 0.05421 -0.15087 -0.04124 11 1PY 0.00755 0.04777 -0.00008 -0.07119 0.18900 12 1PZ -0.00136 -0.03224 0.02113 -0.06481 -0.00453 13 4 C 1S 0.04349 0.37787 -0.13028 -0.30043 0.26555 14 1PX 0.02036 -0.00921 0.05766 -0.17298 -0.04899 15 1PY -0.01100 -0.05490 0.03346 -0.02673 0.20929 16 1PZ 0.00157 -0.02379 0.01856 -0.07333 -0.03526 17 5 C 1S 0.01059 0.29903 -0.17595 0.11956 0.39364 18 1PX 0.00654 0.03373 0.00638 -0.14351 0.02121 19 1PY -0.00447 -0.09756 0.06297 -0.08565 0.00343 20 1PZ 0.00225 0.01572 0.00085 -0.07155 0.01095 21 6 C 1S 0.00566 0.26758 -0.18954 0.35287 0.20199 22 1PX 0.00410 0.09520 -0.05605 0.03529 0.05594 23 1PY -0.00084 -0.02172 0.01842 -0.06373 0.12927 24 1PZ 0.00172 0.04780 -0.02896 0.01789 0.02916 25 7 H 1S 0.02994 0.05241 -0.02302 -0.09665 -0.14011 26 8 H 1S 0.00116 0.07823 -0.06008 0.14541 -0.05731 27 9 H 1S 0.00666 0.09005 -0.05600 0.04287 -0.16909 28 10 C 1S 0.08313 0.17232 -0.04623 -0.29017 -0.31387 29 1PX 0.01461 -0.08825 0.02953 0.06889 0.10651 30 1PY 0.02677 0.04846 0.00294 -0.06656 0.00866 31 1PZ -0.02408 -0.03414 0.00853 0.01677 0.04114 32 11 C 1S 0.03822 0.20632 -0.00999 -0.36216 0.29104 33 1PX 0.00883 -0.05351 0.04587 0.05340 -0.08707 34 1PY -0.02411 -0.07819 0.00528 0.08559 -0.00889 35 1PZ -0.00531 -0.03060 -0.00699 0.00455 -0.03569 36 12 H 1S 0.00297 0.09337 -0.05310 0.02438 0.18157 37 13 H 1S 0.00087 0.07571 -0.05765 0.13411 0.08160 38 14 H 1S 0.03012 0.08176 0.01147 -0.15925 0.08845 39 15 S 1S 0.62216 -0.02191 0.05111 0.03823 -0.00992 40 1PX 0.15907 -0.17912 -0.26965 0.00353 0.03753 41 1PY 0.11378 0.12737 0.30871 0.08980 0.01632 42 1PZ 0.12605 -0.01005 -0.04381 -0.04292 -0.01227 43 1D 0 -0.05484 0.00164 -0.01150 -0.01103 -0.00258 44 1D+1 0.02894 -0.01875 -0.02660 0.00222 0.00440 45 1D-1 -0.00793 0.00932 0.01681 0.00119 0.00207 46 1D+2 0.00803 -0.03070 -0.06797 -0.01798 0.00378 47 1D-2 -0.07602 0.00410 -0.00968 -0.01048 -0.00573 48 16 O 1S 0.39399 0.23938 0.58120 0.14666 0.03258 49 1PX 0.10513 -0.01522 0.05187 0.07088 -0.02213 50 1PY -0.20864 -0.06492 -0.17012 -0.05256 0.01787 51 1PZ 0.00901 0.01580 -0.01389 -0.05431 0.01984 52 17 O 1S 0.48994 -0.28085 -0.46259 -0.03997 0.04974 53 1PX -0.23944 0.08238 0.12434 0.01071 -0.00357 54 1PY 0.11937 -0.02658 -0.02193 0.01168 0.00925 55 1PZ -0.06855 0.03625 0.04790 -0.00830 -0.00828 56 18 H 1S 0.00877 0.06960 -0.00359 -0.12860 0.13947 57 19 H 1S 0.05106 0.06315 -0.01136 -0.13325 -0.09787 6 7 8 9 10 O O O O O Eigenvalues -- -0.90387 -0.84756 -0.77480 -0.75078 -0.71703 1 1 C 1S 0.31649 0.25511 0.11557 0.12765 -0.20425 2 1PX 0.07743 -0.18185 -0.14350 0.00491 0.05707 3 1PY -0.16065 0.09950 0.16747 -0.11964 0.13269 4 1PZ 0.03810 -0.09315 -0.06998 -0.00058 0.02876 5 2 C 1S 0.26568 -0.21152 -0.29927 -0.01846 0.13363 6 1PX -0.18197 -0.11137 -0.03140 -0.14949 0.20632 7 1PY -0.02911 -0.04693 0.19650 -0.05688 0.03282 8 1PZ -0.08994 -0.06146 -0.01113 -0.08296 0.10231 9 3 C 1S -0.16009 -0.15761 0.18589 -0.16720 0.14159 10 1PX -0.14283 0.24011 -0.01138 0.05165 -0.11403 11 1PY 0.04250 -0.04505 0.32390 0.06218 -0.11377 12 1PZ -0.05881 0.10709 0.00644 0.00233 -0.07550 13 4 C 1S 0.09044 -0.21134 0.23602 0.11130 -0.16923 14 1PX 0.15067 0.18188 0.09560 -0.07478 0.12708 15 1PY 0.13226 0.09971 -0.27644 0.10931 -0.07121 16 1PZ 0.06494 0.08324 0.05768 -0.02681 0.07196 17 5 C 1S -0.29917 -0.16471 -0.27985 0.08679 -0.11151 18 1PX 0.13697 -0.16561 0.07101 0.13293 -0.20996 19 1PY 0.04356 -0.01882 -0.18607 0.06568 -0.06047 20 1PZ 0.06708 -0.08931 0.03926 0.07207 -0.10862 21 6 C 1S -0.24115 0.31915 0.08957 -0.15455 0.20081 22 1PX -0.04314 -0.12926 -0.06715 0.04846 -0.07495 23 1PY -0.20961 -0.12454 -0.23017 -0.04865 0.11675 24 1PZ -0.02378 -0.06822 -0.03385 0.02490 -0.03854 25 7 H 1S -0.14129 0.16296 -0.17421 0.06998 -0.15486 26 8 H 1S 0.16034 0.17102 0.06403 0.10075 -0.17565 27 9 H 1S 0.11140 -0.08108 -0.25463 0.00424 0.06955 28 10 C 1S -0.32108 0.33740 -0.16493 0.09809 -0.24805 29 1PX 0.04169 0.08738 -0.06329 0.15469 -0.12864 30 1PY -0.00223 0.00634 0.15689 -0.00348 0.03408 31 1PZ 0.01272 0.05231 -0.02789 0.01507 -0.11276 32 11 C 1S 0.38323 0.25308 -0.15209 -0.07430 0.21883 33 1PX -0.01034 0.10329 -0.04620 -0.13809 0.12566 34 1PY 0.00632 0.03890 -0.18537 -0.04179 0.09324 35 1PZ 0.00128 0.05597 0.00183 -0.00104 0.10951 36 12 H 1S -0.12404 -0.06374 -0.24641 0.06239 -0.06240 37 13 H 1S -0.11557 0.20321 0.04434 -0.10958 0.16176 38 14 H 1S 0.16639 0.18582 -0.07721 -0.08609 0.18421 39 15 S 1S -0.04166 0.00731 0.04101 0.43728 0.28222 40 1PX 0.04146 -0.04143 -0.00359 -0.07493 -0.00175 41 1PY 0.01308 -0.04948 0.01483 -0.03105 -0.00071 42 1PZ -0.01144 0.06430 -0.02103 -0.00795 -0.03814 43 1D 0 -0.00196 0.01104 -0.00307 0.00733 0.00029 44 1D+1 0.00438 -0.00652 0.00016 -0.00652 -0.00159 45 1D-1 0.00410 0.00185 0.00013 -0.00294 0.00675 46 1D+2 0.00678 0.00542 0.00043 -0.00969 0.00303 47 1D-2 -0.00506 0.00902 -0.00375 0.00717 0.00230 48 16 O 1S 0.05113 -0.03838 -0.07128 -0.43070 -0.26613 49 1PX -0.04153 -0.05034 0.01817 0.09782 0.04945 50 1PY 0.04281 0.02380 -0.05917 -0.25958 -0.13724 51 1PZ 0.04379 0.07306 -0.02810 -0.05451 0.02262 52 17 O 1S 0.06924 -0.03686 -0.02386 -0.43134 -0.26384 53 1PX 0.00694 -0.01446 -0.00807 -0.19905 -0.14022 54 1PY 0.00704 -0.01329 0.01056 0.05790 0.06569 55 1PZ -0.00732 0.02446 -0.01371 -0.05216 -0.07039 56 18 H 1S 0.17802 0.12447 -0.17669 -0.05597 0.13555 57 19 H 1S -0.12559 0.21368 -0.07090 0.10283 -0.18490 11 12 13 14 15 O O O O O Eigenvalues -- -0.63539 -0.61215 -0.59174 -0.56591 -0.54709 1 1 C 1S -0.02969 -0.03059 -0.18224 -0.00337 -0.02988 2 1PX 0.27612 0.11823 0.11990 0.01184 -0.10652 3 1PY 0.17738 -0.27810 0.12958 0.00307 -0.09878 4 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0.82483 26 8 H 1S 0.85962 27 9 H 1S 0.84003 28 10 C 1S 1.12772 29 1PX 1.08622 30 1PY 1.17136 31 1PZ 1.16312 32 11 C 1S 1.13802 33 1PX 0.95131 34 1PY 1.06797 35 1PZ 0.90889 36 12 H 1S 0.85842 37 13 H 1S 0.84601 38 14 H 1S 0.85568 39 15 S 1S 1.88302 40 1PX 0.80043 41 1PY 0.82689 42 1PZ 0.82683 43 1D 0 0.07406 44 1D+1 0.05255 45 1D-1 0.04506 46 1D+2 0.09510 47 1D-2 0.20470 48 16 O 1S 1.88502 49 1PX 1.61488 50 1PY 1.50710 51 1PZ 1.62119 52 17 O 1S 1.87464 53 1PX 1.49159 54 1PY 1.62144 55 1PZ 1.63738 56 18 H 1S 0.85330 57 19 H 1S 0.82390 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.054957 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.260905 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.792553 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.163092 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.063921 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.226282 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.824834 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.859625 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.840029 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.548411 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.066189 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858423 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.846013 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.855676 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.808644 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.628191 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.625051 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.853303 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.823902 Mulliken charges: 1 1 C -0.054957 2 C -0.260905 3 C 0.207447 4 C -0.163092 5 C -0.063921 6 C -0.226282 7 H 0.175166 8 H 0.140375 9 H 0.159971 10 C -0.548411 11 C -0.066189 12 H 0.141577 13 H 0.153987 14 H 0.144324 15 S 1.191356 16 O -0.628191 17 O -0.625051 18 H 0.146697 19 H 0.176098 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.085418 2 C -0.100935 3 C 0.207447 4 C -0.163092 5 C 0.077657 6 C -0.072295 10 C -0.197147 11 C 0.224832 15 S 1.191356 16 O -0.628191 17 O -0.625051 APT charges: 1 1 C -0.054957 2 C -0.260905 3 C 0.207447 4 C -0.163092 5 C -0.063921 6 C -0.226282 7 H 0.175166 8 H 0.140375 9 H 0.159971 10 C -0.548411 11 C -0.066189 12 H 0.141577 13 H 0.153987 14 H 0.144324 15 S 1.191356 16 O -0.628191 17 O -0.625051 18 H 0.146697 19 H 0.176098 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.085418 2 C -0.100935 3 C 0.207447 4 C -0.163092 5 C 0.077657 6 C -0.072295 10 C -0.197147 11 C 0.224832 15 S 1.191356 16 O -0.628191 17 O -0.625051 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4844 Y= 0.7167 Z= -0.5317 Tot= 2.6398 N-N= 3.374731736753D+02 E-N=-6.034677436282D+02 KE=-3.431236527998D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.170352 -0.901104 2 O -1.101011 -1.065701 3 O -1.082437 -0.908839 4 O -1.016510 -1.013579 5 O -0.990155 -1.003125 6 O -0.903868 -0.908309 7 O -0.847564 -0.860584 8 O -0.774805 -0.776475 9 O -0.750785 -0.651047 10 O -0.717031 -0.690418 11 O -0.635390 -0.620678 12 O -0.612152 -0.578159 13 O -0.591737 -0.608532 14 O -0.565908 -0.452173 15 O -0.547089 -0.408014 16 O -0.541244 -0.436867 17 O -0.529343 -0.525326 18 O -0.518151 -0.431420 19 O -0.512502 -0.528181 20 O -0.496456 -0.472481 21 O -0.480789 -0.444095 22 O -0.456838 -0.436696 23 O -0.447707 -0.340904 24 O -0.435006 -0.429868 25 O -0.429735 -0.287968 26 O -0.399174 -0.383599 27 O -0.377509 -0.365054 28 O -0.345208 -0.288258 29 O -0.310228 -0.338730 30 V -0.035123 -0.290308 31 V -0.017665 -0.168656 32 V 0.020475 -0.145694 33 V 0.031248 -0.252751 34 V 0.041609 -0.204560 35 V 0.089077 -0.173640 36 V 0.099799 -0.103185 37 V 0.141084 -0.213481 38 V 0.142397 -0.210090 39 V 0.159333 -0.223951 40 V 0.167997 -0.197377 41 V 0.180962 -0.223116 42 V 0.186552 -0.204807 43 V 0.191288 -0.215168 44 V 0.204473 -0.221502 45 V 0.206277 -0.235211 46 V 0.209461 -0.257041 47 V 0.211623 -0.241716 48 V 0.214389 -0.238763 49 V 0.221581 -0.221164 50 V 0.223416 -0.211912 51 V 0.224823 -0.223996 52 V 0.237247 -0.256708 53 V 0.274057 -0.063134 54 V 0.283689 -0.119527 55 V 0.289254 -0.097037 56 V 0.295170 -0.102116 57 V 0.326024 -0.035429 Total kinetic energy from orbitals=-3.431236527998D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 130.183 -15.555 106.919 17.178 -1.738 38.815 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000033333 -0.000019831 -0.000007392 2 6 0.000017729 0.000038931 0.000023516 3 6 0.000011212 -0.000023619 0.000003837 4 6 -0.000037728 -0.000170198 -0.000013172 5 6 0.000012726 0.000022627 0.000002090 6 6 -0.000051866 0.000001729 -0.000034272 7 1 -0.000030158 0.000033965 0.000028490 8 1 -0.000002882 0.000005685 0.000001482 9 1 0.000019655 -0.000024353 -0.000003715 10 6 0.002755585 0.001912834 -0.003404004 11 6 0.000764634 -0.000139732 -0.000617247 12 1 -0.000005356 0.000021199 -0.000010789 13 1 0.000003530 -0.000009399 0.000006370 14 1 -0.000011149 0.000009077 -0.000005636 15 16 -0.002670942 -0.001773902 0.003411269 16 8 -0.000684042 0.000173327 0.000667754 17 8 -0.000049945 -0.000017523 -0.000026438 18 1 0.000020357 -0.000014239 -0.000004148 19 1 -0.000028027 -0.000026577 -0.000017996 ------------------------------------------------------------------- Cartesian Forces: Max 0.003411269 RMS 0.000905504 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012894186 RMS 0.002582983 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 --- -0.08585 0.00709 0.00851 0.00910 0.01120 Eigenvalues --- 0.01639 0.01983 0.02269 0.02292 0.02450 Eigenvalues --- 0.02545 0.02797 0.03045 0.03271 0.04351 Eigenvalues --- 0.04961 0.06425 0.07053 0.07890 0.08464 Eigenvalues --- 0.10269 0.10711 0.10936 0.10968 0.11183 Eigenvalues --- 0.11214 0.14194 0.14848 0.15034 0.16485 Eigenvalues --- 0.19987 0.23612 0.25802 0.26254 0.26372 Eigenvalues --- 0.26650 0.27391 0.27499 0.27958 0.28060 Eigenvalues --- 0.29301 0.40556 0.41590 0.42441 0.45496 Eigenvalues --- 0.49572 0.61744 0.63742 0.66894 0.70745 Eigenvalues --- 0.85525 Eigenvectors required to have negative eigenvalues: R16 D20 D18 R18 D25 1 -0.71075 0.30473 0.25656 0.21681 -0.18417 A28 R7 R9 D28 D26 1 -0.16320 0.15899 0.14204 -0.13913 -0.13753 RFO step: Lambda0=1.075650143D-03 Lambda=-1.44380050D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02799593 RMS(Int)= 0.00039725 Iteration 2 RMS(Cart)= 0.00056474 RMS(Int)= 0.00017798 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00017798 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56066 0.00038 0.00000 -0.00152 -0.00153 2.55914 R2 2.73332 0.00060 0.00000 0.00305 0.00305 2.73637 R3 2.05996 0.00000 0.00000 0.00015 0.00015 2.06011 R4 2.75997 -0.00022 0.00000 0.00114 0.00114 2.76111 R5 2.05788 0.00003 0.00000 0.00054 0.00054 2.05842 R6 2.75079 -0.00222 0.00000 0.00698 0.00698 2.75777 R7 2.59420 0.00057 0.00000 -0.00142 -0.00142 2.59278 R8 2.75082 -0.00029 0.00000 0.00610 0.00611 2.75693 R9 2.60203 -0.00216 0.00000 -0.01264 -0.01264 2.58938 R10 2.56154 0.00030 0.00000 -0.00265 -0.00265 2.55889 R11 2.06078 0.00002 0.00000 0.00024 0.00024 2.06102 R12 2.05495 -0.00001 0.00000 0.00048 0.00048 2.05543 R13 2.04331 -0.00004 0.00000 0.00246 0.00246 2.04577 R14 2.04705 -0.00004 0.00000 0.00359 0.00359 2.05064 R15 2.04995 -0.00001 0.00000 -0.00203 -0.00203 2.04792 R16 3.77945 -0.00468 0.00000 0.14423 0.14423 3.92369 R17 2.04953 -0.00001 0.00000 -0.00185 -0.00185 2.04769 R18 2.75698 0.00040 0.00000 -0.00998 -0.00998 2.74700 R19 2.69667 -0.00005 0.00000 0.00195 0.00195 2.69863 A1 2.10854 0.00009 0.00000 0.00019 0.00019 2.10873 A2 2.12032 -0.00004 0.00000 0.00083 0.00083 2.12115 A3 2.05433 -0.00005 0.00000 -0.00102 -0.00102 2.05331 A4 2.12176 -0.00064 0.00000 0.00083 0.00083 2.12259 A5 2.11835 0.00035 0.00000 0.00008 0.00008 2.11843 A6 2.04288 0.00030 0.00000 -0.00089 -0.00089 2.04200 A7 2.05072 0.00036 0.00000 0.00028 0.00028 2.05100 A8 2.10262 0.00239 0.00000 0.00007 0.00007 2.10269 A9 2.12333 -0.00292 0.00000 -0.00064 -0.00065 2.12269 A10 2.06522 0.00111 0.00000 -0.00313 -0.00313 2.06209 A11 2.10616 -0.00621 0.00000 0.00432 0.00432 2.11048 A12 2.10295 0.00495 0.00000 -0.00045 -0.00046 2.10249 A13 2.12304 -0.00093 0.00000 0.00091 0.00092 2.12395 A14 2.04406 0.00047 0.00000 -0.00217 -0.00217 2.04188 A15 2.11602 0.00046 0.00000 0.00127 0.00127 2.11729 A16 2.09662 -0.00001 0.00000 0.00095 0.00095 2.09757 A17 2.05998 0.00000 0.00000 -0.00158 -0.00158 2.05840 A18 2.12658 0.00001 0.00000 0.00063 0.00063 2.12721 A19 2.12780 -0.00002 0.00000 -0.00140 -0.00149 2.12631 A20 2.15057 0.00000 0.00000 -0.00405 -0.00414 2.14643 A21 1.95000 0.00000 0.00000 -0.00196 -0.00205 1.94795 A22 2.15704 -0.00055 0.00000 0.00824 0.00714 2.16418 A23 1.69482 -0.01003 0.00000 -0.02462 -0.02442 1.67040 A24 2.12616 0.00138 0.00000 0.00538 0.00502 2.13118 A25 1.48830 0.00019 0.00000 -0.05213 -0.05197 1.43633 A26 1.98181 -0.00026 0.00000 -0.00255 -0.00282 1.97899 A27 1.70136 0.00778 0.00000 0.02335 0.02340 1.72476 A28 2.24665 0.00010 0.00000 -0.00013 -0.00013 2.24652 A29 2.14261 -0.01289 0.00000 -0.01372 -0.01372 2.12889 D1 0.02060 0.00051 0.00000 -0.00034 -0.00034 0.02026 D2 3.14090 0.00098 0.00000 0.00051 0.00051 3.14141 D3 -3.12194 -0.00010 0.00000 -0.00037 -0.00037 -3.12231 D4 -0.00165 0.00037 0.00000 0.00049 0.00049 -0.00116 D5 -0.00397 -0.00039 0.00000 -0.00102 -0.00102 -0.00499 D6 3.13573 -0.00049 0.00000 -0.00107 -0.00107 3.13467 D7 3.13854 0.00019 0.00000 -0.00099 -0.00099 3.13754 D8 -0.00494 0.00009 0.00000 -0.00104 -0.00104 -0.00599 D9 -0.01055 0.00029 0.00000 0.00096 0.00096 -0.00959 D10 -3.03176 0.00201 0.00000 0.00372 0.00372 -3.02804 D11 -3.13173 -0.00016 0.00000 0.00013 0.00013 -3.13159 D12 0.13025 0.00156 0.00000 0.00289 0.00289 0.13314 D13 -0.01485 -0.00119 0.00000 -0.00023 -0.00023 -0.01508 D14 -3.01448 -0.00033 0.00000 -0.00612 -0.00613 -3.02061 D15 3.00485 -0.00254 0.00000 -0.00297 -0.00297 3.00188 D16 0.00521 -0.00168 0.00000 -0.00887 -0.00887 -0.00366 D17 -0.01247 -0.00080 0.00000 -0.02034 -0.02033 -0.03280 D18 -2.77526 -0.00076 0.00000 0.00478 0.00476 -2.77050 D19 -3.02859 0.00074 0.00000 -0.01753 -0.01752 -3.04611 D20 0.49180 0.00078 0.00000 0.00759 0.00757 0.49938 D21 0.03168 0.00134 0.00000 -0.00112 -0.00111 0.03057 D22 -3.12249 0.00089 0.00000 -0.00013 -0.00013 -3.12262 D23 3.03159 -0.00045 0.00000 0.00517 0.00516 3.03675 D24 -0.12259 -0.00091 0.00000 0.00616 0.00615 -0.11644 D25 -0.45327 -0.00049 0.00000 0.05459 0.05469 -0.39858 D26 1.10064 -0.00696 0.00000 -0.02363 -0.02367 1.07696 D27 2.90532 -0.00387 0.00000 -0.01035 -0.01039 2.89493 D28 2.83335 0.00071 0.00000 0.04877 0.04886 2.88221 D29 -1.89593 -0.00576 0.00000 -0.02945 -0.02950 -1.92543 D30 -0.09124 -0.00267 0.00000 -0.01617 -0.01622 -0.10747 D31 -0.02259 -0.00054 0.00000 0.00171 0.00171 -0.02089 D32 3.12096 -0.00043 0.00000 0.00176 0.00176 3.12272 D33 3.13210 -0.00007 0.00000 0.00071 0.00070 3.13280 D34 -0.00753 0.00004 0.00000 0.00076 0.00076 -0.00677 D35 -1.00831 0.00069 0.00000 0.01338 0.01266 -0.99566 D36 1.14379 0.00033 0.00000 0.01716 0.01798 1.16177 D37 3.11900 -0.00017 0.00000 0.00819 0.00809 3.12709 D38 -1.78341 0.00000 0.00000 -0.02967 -0.02967 -1.81309 Item Value Threshold Converged? Maximum Force 0.012894 0.000450 NO RMS Force 0.002583 0.000300 NO Maximum Displacement 0.126587 0.001800 NO RMS Displacement 0.028256 0.001200 NO Predicted change in Energy=-1.937675D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.737958 -1.092545 -0.475795 2 6 0 -1.592505 -1.541339 0.090313 3 6 0 -0.595338 -0.621997 0.633759 4 6 0 -0.871383 0.807562 0.534460 5 6 0 -2.109123 1.226077 -0.114571 6 6 0 -3.005025 0.326418 -0.585286 7 1 0 0.853894 -2.147385 1.074271 8 1 0 -3.489139 -1.780156 -0.864870 9 1 0 -1.382441 -2.606599 0.177493 10 6 0 0.613690 -1.091818 1.080983 11 6 0 0.073458 1.733582 0.891292 12 1 0 -2.287747 2.299003 -0.194723 13 1 0 -3.936717 0.634909 -1.054161 14 1 0 0.893502 1.531844 1.570454 15 16 0 1.979728 -0.204849 -0.601885 16 8 0 1.474716 1.156252 -0.527966 17 8 0 3.242858 -0.713481 -0.171623 18 1 0 -0.014634 2.779468 0.621980 19 1 0 1.238752 -0.544160 1.778783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354236 0.000000 3 C 2.458322 1.461118 0.000000 4 C 2.848706 2.496922 1.459350 0.000000 5 C 2.429388 2.822670 2.503382 1.458903 0.000000 6 C 1.448023 2.437245 2.862194 2.457186 1.354105 7 H 4.051764 2.705612 2.149682 3.464057 4.644681 8 H 1.090166 2.136967 3.458512 3.937900 3.391877 9 H 2.134612 1.089268 2.183198 3.470605 3.911876 10 C 3.695552 2.459836 1.372038 2.472200 3.770371 11 C 4.214259 3.760600 2.462188 1.370243 2.456212 12 H 3.432826 3.913162 3.476043 2.182245 1.090643 13 H 2.180740 3.397235 3.948886 3.456848 2.138319 14 H 4.925653 4.220841 2.780841 2.170872 3.456669 15 S 4.802131 3.876363 2.886485 3.231886 4.359326 16 O 4.775607 4.131236 2.965957 2.598944 3.608278 17 O 6.000531 4.912708 3.922851 4.442871 5.692876 18 H 4.859433 4.630520 3.450699 2.151764 2.709688 19 H 4.604137 3.444026 2.163568 2.797885 4.234005 6 7 8 9 10 6 C 0.000000 7 H 4.874945 0.000000 8 H 2.179492 4.770436 0.000000 9 H 3.437615 2.452812 2.491526 0.000000 10 C 4.228823 1.082573 4.592751 2.663718 0.000000 11 C 3.692892 3.962887 5.303071 4.633176 2.882832 12 H 2.134976 5.590226 4.304879 5.002305 4.641490 13 H 1.087685 5.934756 2.463472 4.306816 5.314756 14 H 4.615061 3.712747 6.008967 4.924121 2.683557 15 S 5.013012 2.801865 5.697303 4.204761 2.341969 16 O 4.556313 3.723788 5.777183 4.777035 2.895497 17 O 6.347327 3.052127 6.851144 5.009907 2.936782 18 H 4.051837 5.023224 5.922252 5.574780 3.948712 19 H 4.935218 1.792982 5.556037 3.699789 1.085153 11 12 13 14 15 11 C 0.000000 12 H 2.659777 0.000000 13 H 4.590574 2.495385 0.000000 14 H 1.083713 3.718162 5.569929 0.000000 15 S 3.101767 4.964514 5.992834 2.985807 0.000000 16 O 2.076325 3.946271 5.461893 2.209580 1.453649 17 O 4.142826 6.297871 7.358215 3.687247 1.428051 18 H 1.083589 2.462700 4.774025 1.811320 3.792291 19 H 2.708074 4.941103 6.016748 2.114802 2.516299 16 17 18 19 16 O 0.000000 17 O 2.597924 0.000000 18 H 2.485028 4.841668 0.000000 19 H 2.875443 2.801641 3.735729 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 -2.717689 -1.140415 -0.449529 2 6 0 -1.563534 -1.555406 0.124637 3 6 0 -0.582715 -0.606051 0.645772 4 6 0 -0.885004 0.815642 0.514956 5 6 0 -2.130975 1.196822 -0.141286 6 6 0 -3.010821 0.270621 -0.590312 7 1 0 0.894728 -2.094447 1.117973 8 1 0 -3.456622 -1.850183 -0.821912 9 1 0 -1.333899 -2.614428 0.235292 10 6 0 0.635247 -1.043561 1.101452 11 6 0 0.043153 1.766536 0.849459 12 1 0 -2.329308 2.264240 -0.245137 13 1 0 -3.948565 0.551452 -1.064473 14 1 0 0.867566 1.595083 1.531645 15 16 0 1.982800 -0.169694 -0.603036 16 8 0 1.453043 1.183264 -0.558778 17 8 0 3.255545 -0.645390 -0.163533 18 1 0 -0.064394 2.804341 0.556954 19 1 0 1.251014 -0.469077 1.785817 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0148296 0.6914738 0.5923941 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 337.4075932012 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: "\\icnas4.cc.ic.ac.uk\as6115\Year 3\Y3 transition structures\3\exo ts opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999891 0.013690 0.000014 -0.005607 Ang= 1.70 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372355226153E-02 A.U. after 16 cycles NFock= 15 Conv=0.35D-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 -0.000102780 0.000147996 -0.000051572 2 6 0.000157612 0.000041823 0.000123357 3 6 -0.000530947 0.000197071 -0.000047288 4 6 -0.000655598 -0.000630279 -0.000330261 5 6 0.000187337 0.000018396 0.000169622 6 6 -0.000071026 -0.000192213 -0.000034772 7 1 -0.000078071 -0.000096952 0.000129892 8 1 0.000002207 -0.000001065 -0.000000037 9 1 -0.000003178 0.000001871 -0.000001436 10 6 0.000418056 0.000002215 -0.000100315 11 6 0.000806134 0.000126234 -0.000378327 12 1 -0.000000017 -0.000002404 -0.000004964 13 1 0.000007125 0.000000453 -0.000004199 14 1 0.000073171 0.000019138 0.000102603 15 16 0.000156473 -0.000558754 -0.000240418 16 8 -0.000247974 0.000773957 0.000240850 17 8 0.000098124 -0.000011523 0.000025505 18 1 -0.000126213 0.000186493 0.000192999 19 1 -0.000090435 -0.000022458 0.000208761 ------------------------------------------------------------------- Cartesian Forces: Max 0.000806134 RMS 0.000256480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000870992 RMS 0.000185681 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 --- -0.08592 0.00707 0.00846 0.00909 0.01120 Eigenvalues --- 0.01652 0.01951 0.02275 0.02288 0.02474 Eigenvalues --- 0.02599 0.02784 0.03047 0.03260 0.04351 Eigenvalues --- 0.04960 0.06423 0.07055 0.07888 0.08468 Eigenvalues --- 0.10271 0.10715 0.10943 0.11013 0.11192 Eigenvalues --- 0.11217 0.14192 0.14848 0.15033 0.16485 Eigenvalues --- 0.19999 0.23618 0.25802 0.26254 0.26371 Eigenvalues --- 0.26648 0.27391 0.27499 0.27960 0.28060 Eigenvalues --- 0.29284 0.40556 0.41595 0.42441 0.45495 Eigenvalues --- 0.49604 0.61783 0.63742 0.66911 0.70750 Eigenvalues --- 0.85844 Eigenvectors required to have negative eigenvalues: R16 D20 D18 R18 D25 1 -0.70951 0.30521 0.25539 0.21403 -0.18637 A28 R7 D26 R9 D28 1 -0.16275 0.15832 -0.14164 0.13909 -0.13898 RFO step: Lambda0=7.572545066D-07 Lambda=-1.10901117D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00337151 RMS(Int)= 0.00000728 Iteration 2 RMS(Cart)= 0.00000937 RMS(Int)= 0.00000125 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000125 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55914 0.00008 0.00000 0.00009 0.00009 2.55922 R2 2.73637 -0.00015 0.00000 -0.00010 -0.00010 2.73627 R3 2.06011 0.00000 0.00000 -0.00001 -0.00001 2.06011 R4 2.76111 -0.00011 0.00000 -0.00009 -0.00009 2.76102 R5 2.05842 0.00000 0.00000 -0.00004 -0.00004 2.05838 R6 2.75777 -0.00014 0.00000 -0.00011 -0.00011 2.75766 R7 2.59278 0.00034 0.00000 -0.00024 -0.00024 2.59254 R8 2.75693 -0.00014 0.00000 -0.00048 -0.00048 2.75644 R9 2.58938 0.00087 0.00000 0.00079 0.00079 2.59017 R10 2.55889 0.00011 0.00000 0.00019 0.00019 2.55908 R11 2.06102 0.00000 0.00000 -0.00001 -0.00001 2.06100 R12 2.05543 0.00000 0.00000 -0.00004 -0.00004 2.05539 R13 2.04577 0.00008 0.00000 0.00005 0.00005 2.04581 R14 2.05064 0.00007 0.00000 -0.00014 -0.00014 2.05050 R15 2.04792 0.00012 0.00000 0.00047 0.00047 2.04839 R16 3.92369 -0.00007 0.00000 -0.00084 -0.00084 3.92284 R17 2.04769 0.00014 0.00000 0.00036 0.00036 2.04804 R18 2.74700 0.00063 0.00000 0.00082 0.00082 2.74782 R19 2.69863 0.00010 0.00000 -0.00031 -0.00031 2.69832 A1 2.10873 -0.00003 0.00000 0.00007 0.00007 2.10880 A2 2.12115 0.00001 0.00000 -0.00008 -0.00008 2.12107 A3 2.05331 0.00002 0.00000 0.00001 0.00001 2.05332 A4 2.12259 0.00001 0.00000 -0.00014 -0.00014 2.12245 A5 2.11843 -0.00001 0.00000 0.00002 0.00002 2.11845 A6 2.04200 0.00000 0.00000 0.00012 0.00012 2.04211 A7 2.05100 0.00002 0.00000 -0.00003 -0.00003 2.05097 A8 2.10269 -0.00004 0.00000 0.00045 0.00045 2.10314 A9 2.12269 0.00003 0.00000 -0.00028 -0.00028 2.12241 A10 2.06209 0.00000 0.00000 0.00028 0.00027 2.06236 A11 2.11048 0.00015 0.00000 -0.00046 -0.00046 2.11001 A12 2.10249 -0.00014 0.00000 0.00053 0.00053 2.10302 A13 2.12395 0.00003 0.00000 -0.00015 -0.00015 2.12380 A14 2.04188 -0.00001 0.00000 0.00019 0.00019 2.04208 A15 2.11729 -0.00002 0.00000 -0.00003 -0.00003 2.11726 A16 2.09757 -0.00003 0.00000 0.00000 0.00000 2.09757 A17 2.05840 0.00002 0.00000 0.00006 0.00006 2.05845 A18 2.12721 0.00002 0.00000 -0.00005 -0.00005 2.12716 A19 2.12631 -0.00006 0.00000 -0.00006 -0.00006 2.12625 A20 2.14643 -0.00008 0.00000 0.00011 0.00011 2.14654 A21 1.94795 0.00003 0.00000 0.00000 0.00000 1.94794 A22 2.16418 0.00001 0.00000 0.00003 0.00002 2.16421 A23 1.67040 0.00061 0.00000 0.00281 0.00281 1.67321 A24 2.13118 -0.00003 0.00000 0.00028 0.00027 2.13145 A25 1.43633 -0.00002 0.00000 -0.00195 -0.00195 1.43438 A26 1.97899 -0.00002 0.00000 -0.00093 -0.00093 1.97806 A27 1.72476 -0.00032 0.00000 0.00322 0.00322 1.72798 A28 2.24652 -0.00006 0.00000 0.00015 0.00015 2.24667 A29 2.12889 0.00050 0.00000 -0.00092 -0.00092 2.12796 D1 0.02026 -0.00004 0.00000 -0.00012 -0.00012 0.02014 D2 3.14141 -0.00007 0.00000 -0.00006 -0.00006 3.14136 D3 -3.12231 0.00001 0.00000 -0.00001 -0.00001 -3.12232 D4 -0.00116 -0.00003 0.00000 0.00005 0.00005 -0.00111 D5 -0.00499 0.00003 0.00000 0.00010 0.00010 -0.00488 D6 3.13467 0.00003 0.00000 0.00008 0.00008 3.13475 D7 3.13754 -0.00001 0.00000 0.00000 0.00000 3.13755 D8 -0.00599 -0.00001 0.00000 -0.00002 -0.00002 -0.00601 D9 -0.00959 -0.00002 0.00000 -0.00039 -0.00039 -0.00998 D10 -3.02804 -0.00014 0.00000 -0.00164 -0.00164 -3.02968 D11 -3.13159 0.00001 0.00000 -0.00045 -0.00045 -3.13204 D12 0.13314 -0.00011 0.00000 -0.00170 -0.00170 0.13144 D13 -0.01508 0.00009 0.00000 0.00088 0.00088 -0.01420 D14 -3.02061 -0.00001 0.00000 -0.00200 -0.00200 -3.02261 D15 3.00188 0.00020 0.00000 0.00220 0.00220 3.00408 D16 -0.00366 0.00010 0.00000 -0.00068 -0.00068 -0.00433 D17 -0.03280 -0.00008 0.00000 -0.00103 -0.00103 -0.03383 D18 -2.77050 0.00025 0.00000 -0.00116 -0.00116 -2.77166 D19 -3.04611 -0.00020 0.00000 -0.00235 -0.00235 -3.04847 D20 0.49938 0.00013 0.00000 -0.00249 -0.00249 0.49689 D21 0.03057 -0.00010 0.00000 -0.00093 -0.00093 0.02964 D22 -3.12262 -0.00006 0.00000 -0.00048 -0.00048 -3.12310 D23 3.03675 0.00002 0.00000 0.00186 0.00186 3.03861 D24 -0.11644 0.00006 0.00000 0.00231 0.00231 -0.11413 D25 -0.39858 0.00001 0.00000 0.00367 0.00367 -0.39492 D26 1.07696 0.00040 0.00000 0.00319 0.00319 1.08015 D27 2.89493 0.00041 0.00000 0.00905 0.00905 2.90397 D28 2.88221 -0.00010 0.00000 0.00074 0.00074 2.88295 D29 -1.92543 0.00028 0.00000 0.00026 0.00026 -1.92517 D30 -0.10747 0.00030 0.00000 0.00612 0.00612 -0.10135 D31 -0.02089 0.00004 0.00000 0.00044 0.00044 -0.02045 D32 3.12272 0.00004 0.00000 0.00046 0.00046 3.12319 D33 3.13280 0.00000 0.00000 -0.00004 -0.00004 3.13277 D34 -0.00677 0.00000 0.00000 -0.00002 -0.00001 -0.00679 D35 -0.99566 0.00008 0.00000 0.00492 0.00493 -0.99073 D36 1.16177 0.00003 0.00000 0.00462 0.00462 1.16639 D37 3.12709 0.00003 0.00000 0.00320 0.00319 3.13028 D38 -1.81309 -0.00003 0.00000 -0.00529 -0.00529 -1.81838 Item Value Threshold Converged? Maximum Force 0.000871 0.000450 NO RMS Force 0.000186 0.000300 YES Maximum Displacement 0.014204 0.001800 NO RMS Displacement 0.003375 0.001200 NO Predicted change in Energy=-5.166440D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.738551 -1.092993 -0.475621 2 6 0 -1.593423 -1.542052 0.091041 3 6 0 -0.595881 -0.622758 0.633750 4 6 0 -0.870964 0.806798 0.532624 5 6 0 -2.108412 1.225597 -0.116207 6 6 0 -3.004836 0.325973 -0.586285 7 1 0 0.851191 -2.148282 1.080230 8 1 0 -3.490068 -1.780519 -0.864185 9 1 0 -1.384013 -2.607346 0.179127 10 6 0 0.612149 -1.092409 1.083455 11 6 0 0.074192 1.732457 0.891156 12 1 0 -2.286465 2.298539 -0.197293 13 1 0 -3.936286 0.634636 -1.055476 14 1 0 0.894531 1.529453 1.569980 15 16 0 1.981399 -0.200823 -0.605806 16 8 0 1.478993 1.161403 -0.526484 17 8 0 3.243917 -0.713528 -0.179139 18 1 0 -0.016158 2.779937 0.628102 19 1 0 1.237275 -0.543297 1.779937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354282 0.000000 3 C 2.458223 1.461069 0.000000 4 C 2.848447 2.496806 1.459291 0.000000 5 C 2.429426 2.822772 2.503319 1.458647 0.000000 6 C 1.447970 2.437288 2.862104 2.456941 1.354205 7 H 4.052228 2.705946 2.149554 3.463840 4.644757 8 H 1.090161 2.136957 3.458401 3.937638 3.391928 9 H 2.134651 1.089249 2.183214 3.470528 3.911959 10 C 3.695661 2.460002 1.371912 2.471847 3.770118 11 C 4.214591 3.760789 2.462173 1.370660 2.456715 12 H 3.432833 3.913258 3.476016 2.182135 1.090635 13 H 2.180711 3.397275 3.948777 3.456574 2.138361 14 H 4.925545 4.220345 2.780264 2.171476 3.457343 15 S 4.805293 3.881216 2.890830 3.232227 4.359006 16 O 4.782527 4.138810 2.972285 2.601874 3.611360 17 O 6.001818 4.915211 3.925949 4.444124 5.693118 18 H 4.860989 4.632038 3.451731 2.152460 2.710626 19 H 4.604010 3.444232 2.163451 2.797002 4.232963 6 7 8 9 10 6 C 0.000000 7 H 4.875259 0.000000 8 H 2.179447 4.771009 0.000000 9 H 3.437627 2.453337 2.491507 0.000000 10 C 4.228761 1.082598 4.592928 2.664115 0.000000 11 C 3.693432 3.962274 5.303412 4.633275 2.882056 12 H 2.135039 5.590275 4.304895 5.002382 4.641208 13 H 1.087664 5.935133 2.463468 4.306830 5.314694 14 H 4.615507 3.710454 6.008809 4.923347 2.681531 15 S 5.014023 2.812949 5.700803 4.211113 2.350186 16 O 4.561386 3.732249 5.784507 4.785203 2.902239 17 O 6.347696 3.060991 6.852321 5.013246 2.943450 18 H 4.053254 5.024346 5.923911 5.576327 3.949326 19 H 4.934587 1.792938 5.556067 3.700547 1.085078 11 12 13 14 15 11 C 0.000000 12 H 2.660428 0.000000 13 H 4.591136 2.495388 0.000000 14 H 1.083959 3.719339 5.570504 0.000000 15 S 3.100952 4.962697 5.993262 2.984825 0.000000 16 O 2.075878 3.947166 5.466495 2.207310 1.454085 17 O 4.144337 6.297460 7.358045 3.689173 1.427887 18 H 1.083778 2.463192 4.775370 1.811132 3.794429 19 H 2.705874 4.939861 6.016048 2.111362 2.522455 16 17 18 19 16 O 0.000000 17 O 2.598263 0.000000 18 H 2.487608 4.846032 0.000000 19 H 2.878196 2.809549 3.733859 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 -2.719863 -1.137860 -0.451745 2 6 0 -1.567078 -1.555083 0.123660 3 6 0 -0.585202 -0.607496 0.645888 4 6 0 -0.884656 0.814668 0.514329 5 6 0 -2.129255 1.198306 -0.142515 6 6 0 -3.010342 0.273663 -0.592617 7 1 0 0.887807 -2.098210 1.124008 8 1 0 -3.459658 -1.846268 -0.824991 9 1 0 -1.339505 -2.614520 0.234418 10 6 0 0.630793 -1.046738 1.104762 11 6 0 0.044680 1.763776 0.852321 12 1 0 -2.325606 2.266073 -0.246460 13 1 0 -3.947058 0.556274 -1.067704 14 1 0 0.868559 1.589384 1.534801 15 16 0 1.984146 -0.168364 -0.604117 16 8 0 1.458603 1.186489 -0.553677 17 8 0 3.255348 -0.650210 -0.167390 18 1 0 -0.063599 2.803683 0.566939 19 1 0 1.246666 -0.472246 1.788905 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0118144 0.6907798 0.5919380 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 337.3182838305 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: "\\icnas4.cc.ic.ac.uk\as6115\Year 3\Y3 transition structures\3\exo ts opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000764 0.000212 0.000468 Ang= -0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372757481495E-02 A.U. after 14 cycles NFock= 13 Conv=0.92D-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 -0.000000319 0.000000573 0.000001287 2 6 -0.000001080 -0.000003230 -0.000004286 3 6 0.000046789 0.000003077 -0.000016250 4 6 -0.000018869 0.000022103 0.000020624 5 6 0.000001968 -0.000006427 0.000001311 6 6 0.000001251 -0.000001814 -0.000000427 7 1 0.000020548 0.000028272 -0.000032265 8 1 0.000000436 -0.000000012 -0.000000096 9 1 0.000000558 0.000000005 -0.000000342 10 6 0.000016190 0.000036233 -0.000019414 11 6 0.000065840 -0.000000412 -0.000041007 12 1 -0.000000640 -0.000000356 0.000000286 13 1 -0.000000183 0.000000351 0.000000467 14 1 -0.000017050 0.000000689 0.000006746 15 16 -0.000065424 -0.000042657 0.000071775 16 8 -0.000009300 -0.000026456 0.000052443 17 8 -0.000020997 0.000001111 0.000000774 18 1 -0.000028280 -0.000002230 -0.000007872 19 1 0.000008561 -0.000008819 -0.000033753 ------------------------------------------------------------------- Cartesian Forces: Max 0.000071775 RMS 0.000023610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000338317 RMS 0.000078205 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 --- -0.08046 0.00361 0.00744 0.00901 0.01118 Eigenvalues --- 0.01658 0.01698 0.02198 0.02281 0.02392 Eigenvalues --- 0.02633 0.02769 0.03046 0.03254 0.04356 Eigenvalues --- 0.04962 0.06459 0.07056 0.07891 0.08483 Eigenvalues --- 0.10279 0.10721 0.10946 0.11124 0.11210 Eigenvalues --- 0.11335 0.14196 0.14848 0.15032 0.16485 Eigenvalues --- 0.20043 0.23708 0.25813 0.26254 0.26371 Eigenvalues --- 0.26648 0.27394 0.27499 0.27966 0.28060 Eigenvalues --- 0.29240 0.40557 0.41604 0.42476 0.45494 Eigenvalues --- 0.49665 0.61951 0.63742 0.66933 0.70770 Eigenvalues --- 0.86796 Eigenvectors required to have negative eigenvalues: R16 D20 D18 R18 A28 1 0.72711 -0.29510 -0.25173 -0.21639 0.16443 D25 R7 R9 R6 D28 1 0.15991 -0.15639 -0.13958 0.13666 0.13368 RFO step: Lambda0=7.780814894D-07 Lambda=-1.53876025D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00194953 RMS(Int)= 0.00000283 Iteration 2 RMS(Cart)= 0.00000415 RMS(Int)= 0.00000030 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55922 0.00001 0.00000 -0.00004 -0.00004 2.55918 R2 2.73627 0.00002 0.00000 0.00006 0.00006 2.73633 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.76102 0.00000 0.00000 0.00005 0.00005 2.76107 R5 2.05838 0.00000 0.00000 0.00001 0.00001 2.05839 R6 2.75766 -0.00006 0.00000 0.00017 0.00017 2.75783 R7 2.59254 -0.00001 0.00000 -0.00010 -0.00010 2.59244 R8 2.75644 -0.00001 0.00000 0.00013 0.00013 2.75657 R9 2.59017 -0.00008 0.00000 -0.00029 -0.00029 2.58989 R10 2.55908 0.00001 0.00000 -0.00006 -0.00006 2.55902 R11 2.06100 0.00000 0.00000 0.00001 0.00001 2.06101 R12 2.05539 0.00000 0.00000 0.00001 0.00001 2.05540 R13 2.04581 -0.00002 0.00000 -0.00001 -0.00001 2.04581 R14 2.05050 -0.00002 0.00000 0.00001 0.00001 2.05051 R15 2.04839 -0.00001 0.00000 -0.00008 -0.00008 2.04830 R16 3.92284 -0.00013 0.00000 0.00380 0.00380 3.92664 R17 2.04804 0.00000 0.00000 0.00001 0.00001 2.04805 R18 2.74782 0.00001 0.00000 -0.00028 -0.00028 2.74754 R19 2.69832 -0.00002 0.00000 -0.00005 -0.00005 2.69827 A1 2.10880 0.00000 0.00000 -0.00002 -0.00002 2.10878 A2 2.12107 0.00000 0.00000 0.00002 0.00002 2.12109 A3 2.05332 0.00000 0.00000 -0.00001 -0.00001 2.05331 A4 2.12245 -0.00002 0.00000 0.00001 0.00001 2.12246 A5 2.11845 0.00001 0.00000 0.00001 0.00001 2.11846 A6 2.04211 0.00001 0.00000 -0.00002 -0.00002 2.04210 A7 2.05097 0.00001 0.00000 0.00005 0.00005 2.05102 A8 2.10314 0.00007 0.00000 -0.00009 -0.00009 2.10305 A9 2.12241 -0.00008 0.00000 0.00005 0.00005 2.12245 A10 2.06236 0.00003 0.00000 -0.00014 -0.00014 2.06222 A11 2.11001 -0.00020 0.00000 0.00022 0.00022 2.11023 A12 2.10302 0.00016 0.00000 -0.00001 -0.00001 2.10301 A13 2.12380 -0.00003 0.00000 0.00006 0.00006 2.12386 A14 2.04208 0.00001 0.00000 -0.00004 -0.00004 2.04204 A15 2.11726 0.00001 0.00000 -0.00002 -0.00002 2.11724 A16 2.09757 0.00000 0.00000 0.00003 0.00003 2.09760 A17 2.05845 0.00000 0.00000 -0.00003 -0.00003 2.05843 A18 2.12716 0.00000 0.00000 0.00000 0.00000 2.12716 A19 2.12625 0.00001 0.00000 0.00015 0.00015 2.12640 A20 2.14654 0.00002 0.00000 0.00012 0.00012 2.14665 A21 1.94794 -0.00001 0.00000 -0.00004 -0.00004 1.94791 A22 2.16421 -0.00003 0.00000 0.00042 0.00042 2.16463 A23 1.67321 -0.00031 0.00000 -0.00018 -0.00018 1.67303 A24 2.13145 0.00003 0.00000 -0.00041 -0.00041 2.13104 A25 1.43438 0.00001 0.00000 -0.00257 -0.00257 1.43181 A26 1.97806 0.00001 0.00000 0.00004 0.00004 1.97810 A27 1.72798 0.00026 0.00000 0.00247 0.00247 1.73045 A28 2.24667 0.00001 0.00000 0.00043 0.00043 2.24710 A29 2.12796 -0.00034 0.00000 0.00035 0.00035 2.12831 D1 0.02014 0.00002 0.00000 0.00021 0.00021 0.02035 D2 3.14136 0.00003 0.00000 0.00032 0.00032 -3.14151 D3 -3.12232 0.00000 0.00000 0.00008 0.00008 -3.12224 D4 -0.00111 0.00001 0.00000 0.00019 0.00019 -0.00092 D5 -0.00488 -0.00001 0.00000 -0.00007 -0.00007 -0.00496 D6 3.13475 -0.00002 0.00000 -0.00016 -0.00016 3.13458 D7 3.13755 0.00001 0.00000 0.00005 0.00005 3.13760 D8 -0.00601 0.00000 0.00000 -0.00004 -0.00004 -0.00605 D9 -0.00998 0.00001 0.00000 -0.00016 -0.00016 -0.01014 D10 -3.02968 0.00006 0.00000 -0.00024 -0.00024 -3.02993 D11 -3.13204 -0.00001 0.00000 -0.00026 -0.00026 -3.13230 D12 0.13144 0.00005 0.00000 -0.00034 -0.00034 0.13109 D13 -0.01420 -0.00003 0.00000 -0.00002 -0.00002 -0.01422 D14 -3.02261 0.00000 0.00000 -0.00065 -0.00065 -3.02326 D15 3.00408 -0.00008 0.00000 0.00005 0.00005 3.00414 D16 -0.00433 -0.00005 0.00000 -0.00058 -0.00058 -0.00491 D17 -0.03383 0.00001 0.00000 0.00003 0.00003 -0.03380 D18 -2.77166 -0.00005 0.00000 -0.00067 -0.00067 -2.77233 D19 -3.04847 0.00006 0.00000 -0.00006 -0.00006 -3.04852 D20 0.49689 0.00000 0.00000 -0.00076 -0.00076 0.49613 D21 0.02964 0.00004 0.00000 0.00015 0.00015 0.02979 D22 -3.12310 0.00003 0.00000 0.00024 0.00024 -3.12286 D23 3.03861 -0.00002 0.00000 0.00080 0.00080 3.03941 D24 -0.11413 -0.00003 0.00000 0.00089 0.00089 -0.11324 D25 -0.39492 -0.00003 0.00000 0.00171 0.00171 -0.39321 D26 1.08015 -0.00022 0.00000 -0.00149 -0.00149 1.07866 D27 2.90397 -0.00012 0.00000 0.00126 0.00126 2.90523 D28 2.88295 0.00001 0.00000 0.00107 0.00107 2.88402 D29 -1.92517 -0.00018 0.00000 -0.00213 -0.00213 -1.92730 D30 -0.10135 -0.00008 0.00000 0.00062 0.00062 -0.10072 D31 -0.02045 -0.00002 0.00000 -0.00011 -0.00011 -0.02056 D32 3.12319 -0.00001 0.00000 -0.00002 -0.00002 3.12317 D33 3.13277 0.00000 0.00000 -0.00020 -0.00020 3.13256 D34 -0.00679 0.00000 0.00000 -0.00011 -0.00011 -0.00690 D35 -0.99073 0.00003 0.00000 0.00471 0.00471 -0.98602 D36 1.16639 0.00003 0.00000 0.00508 0.00508 1.17147 D37 3.13028 0.00002 0.00000 0.00462 0.00462 3.13490 D38 -1.81838 0.00002 0.00000 -0.00539 -0.00539 -1.82376 Item Value Threshold Converged? Maximum Force 0.000338 0.000450 YES RMS Force 0.000078 0.000300 YES Maximum Displacement 0.011057 0.001800 NO RMS Displacement 0.001948 0.001200 NO Predicted change in Energy=-3.803950D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.737988 -1.093121 -0.475791 2 6 0 -1.592662 -1.541744 0.090762 3 6 0 -0.595523 -0.622083 0.633656 4 6 0 -0.871128 0.807474 0.532665 5 6 0 -2.108764 1.225729 -0.116311 6 6 0 -3.004810 0.325781 -0.586395 7 1 0 0.852044 -2.147156 1.080239 8 1 0 -3.489235 -1.780907 -0.864420 9 1 0 -1.382697 -2.606960 0.178551 10 6 0 0.612539 -1.091392 1.083470 11 6 0 0.073096 1.733549 0.891998 12 1 0 -2.287180 2.298606 -0.197544 13 1 0 -3.936354 0.634089 -1.055652 14 1 0 0.894050 1.530945 1.570124 15 16 0 1.980261 -0.202574 -0.605513 16 8 0 1.481616 1.160755 -0.524197 17 8 0 3.242199 -0.719379 -0.182171 18 1 0 -0.018658 2.781133 0.629829 19 1 0 1.237784 -0.541960 1.779606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354259 0.000000 3 C 2.458233 1.461094 0.000000 4 C 2.848581 2.496941 1.459380 0.000000 5 C 2.429447 2.822791 2.503350 1.458716 0.000000 6 C 1.448002 2.437284 2.862103 2.457015 1.354173 7 H 4.052228 2.705952 2.149590 3.463957 4.644833 8 H 1.090163 2.136952 3.458422 3.937773 3.391936 9 H 2.134640 1.089256 2.183232 3.470657 3.911985 10 C 3.695583 2.459919 1.371859 2.471911 3.770148 11 C 4.214629 3.760887 2.462274 1.370508 2.456640 12 H 3.432850 3.913281 3.476064 2.182175 1.090640 13 H 2.180727 3.397264 3.948782 3.456649 2.138336 14 H 4.925768 4.220624 2.780527 2.171540 3.457473 15 S 4.803309 3.878653 2.888977 3.232037 4.358841 16 O 4.784074 4.139186 2.972144 2.603299 3.614059 17 O 5.999044 4.911889 3.924684 4.445416 5.693908 18 H 4.860761 4.631992 3.451763 2.152087 2.710083 19 H 4.604059 3.444297 2.163477 2.797024 4.233038 6 7 8 9 10 6 C 0.000000 7 H 4.875286 0.000000 8 H 2.179473 4.771011 0.000000 9 H 3.437639 2.453269 2.491517 0.000000 10 C 4.228716 1.082595 4.592849 2.663981 0.000000 11 C 3.693367 3.962584 5.303453 4.633396 2.882352 12 H 2.135003 5.590373 4.304891 5.002411 4.641278 13 H 1.087672 5.935159 2.463471 4.306834 5.314655 14 H 4.615637 3.710819 6.009040 4.923648 2.681926 15 S 5.013028 2.809988 5.698557 4.207768 2.348046 16 O 4.563887 3.729994 5.786060 4.784749 2.900354 17 O 6.346721 3.056970 6.848687 5.008267 2.941998 18 H 4.052784 5.024841 5.923673 5.576361 3.949766 19 H 4.934626 1.792920 5.556130 3.700611 1.085085 11 12 13 14 15 11 C 0.000000 12 H 2.660319 0.000000 13 H 4.591061 2.495344 0.000000 14 H 1.083915 3.719433 5.570624 0.000000 15 S 3.102965 4.963204 5.992408 2.986359 0.000000 16 O 2.077890 3.950346 5.469389 2.206457 1.453935 17 O 4.148965 6.299405 7.357069 3.694360 1.427863 18 H 1.083782 2.462432 4.774829 1.811122 3.797928 19 H 2.705973 4.939971 6.016102 2.111627 2.520961 16 17 18 19 16 O 0.000000 17 O 2.598372 0.000000 18 H 2.491630 4.852434 0.000000 19 H 2.875100 2.810289 3.734111 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 -2.718140 -1.140512 -0.450461 2 6 0 -1.564840 -1.555387 0.125557 3 6 0 -0.584282 -0.605761 0.646625 4 6 0 -0.885535 0.815925 0.513034 5 6 0 -2.130599 1.196896 -0.144634 6 6 0 -3.010421 0.270460 -0.593424 7 1 0 0.890521 -2.093956 1.127217 8 1 0 -3.456983 -1.850409 -0.822769 9 1 0 -1.335763 -2.614368 0.237631 10 6 0 0.632094 -1.042864 1.106372 11 6 0 0.041969 1.766801 0.850474 12 1 0 -2.328269 2.264251 -0.250349 13 1 0 -3.947436 0.551148 -1.069079 14 1 0 0.866550 1.594578 1.532585 15 16 0 1.983331 -0.168624 -0.603360 16 8 0 1.460296 1.187042 -0.553041 17 8 0 3.254422 -0.652844 -0.169021 18 1 0 -0.068631 2.806278 0.564400 19 1 0 1.247494 -0.466471 1.789353 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0108457 0.6910141 0.5919999 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 337.3184750611 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: "\\icnas4.cc.ic.ac.uk\as6115\Year 3\Y3 transition structures\3\exo ts opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000748 0.000015 -0.000235 Ang= 0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372752930070E-02 A.U. after 14 cycles NFock= 13 Conv=0.53D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001226 -0.000000049 -0.000004651 2 6 0.000002664 0.000001191 0.000000533 3 6 -0.000016121 0.000001659 -0.000011650 4 6 -0.000016526 -0.000010103 0.000037558 5 6 0.000000476 0.000001654 -0.000005861 6 6 0.000000492 0.000000749 -0.000001845 7 1 -0.000006177 -0.000012878 0.000003951 8 1 -0.000000095 0.000000143 -0.000000295 9 1 -0.000002979 -0.000000298 0.000006107 10 6 0.000001060 -0.000014271 0.000007076 11 6 -0.000010581 0.000016282 0.000029893 12 1 -0.000002140 0.000000130 0.000005477 13 1 -0.000000758 -0.000000331 0.000000976 14 1 -0.000011331 -0.000008811 0.000012376 15 16 0.000057717 0.000025842 -0.000058468 16 8 -0.000024926 0.000007192 -0.000026572 17 8 0.000005199 -0.000003817 0.000015562 18 1 0.000033065 -0.000004078 -0.000035135 19 1 -0.000010266 -0.000000204 0.000024970 ------------------------------------------------------------------- Cartesian Forces: Max 0.000058468 RMS 0.000017065 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000188318 RMS 0.000039107 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 --- -0.08903 0.00599 0.00757 0.00898 0.01118 Eigenvalues --- 0.01639 0.01938 0.02256 0.02277 0.02431 Eigenvalues --- 0.02556 0.02781 0.03045 0.03264 0.04352 Eigenvalues --- 0.04962 0.06459 0.07062 0.07907 0.08485 Eigenvalues --- 0.10281 0.10722 0.10946 0.11129 0.11211 Eigenvalues --- 0.11355 0.14195 0.14848 0.15033 0.16485 Eigenvalues --- 0.20051 0.23851 0.25836 0.26254 0.26374 Eigenvalues --- 0.26659 0.27398 0.27499 0.27969 0.28061 Eigenvalues --- 0.29327 0.40561 0.41604 0.42513 0.45497 Eigenvalues --- 0.49677 0.62029 0.63742 0.66935 0.70779 Eigenvalues --- 0.87083 Eigenvectors required to have negative eigenvalues: R16 D20 D18 R18 D25 1 -0.73697 0.28088 0.23734 0.21471 -0.17231 A28 R7 D28 R9 R6 1 -0.15941 0.15477 -0.13887 0.13886 -0.13585 RFO step: Lambda0=1.458263182D-07 Lambda=-6.65240232D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00104338 RMS(Int)= 0.00000101 Iteration 2 RMS(Cart)= 0.00000160 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55918 0.00000 0.00000 0.00000 0.00000 2.55918 R2 2.73633 -0.00001 0.00000 -0.00001 -0.00001 2.73632 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.76107 0.00000 0.00000 0.00002 0.00002 2.76108 R5 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R6 2.75783 0.00003 0.00000 0.00000 0.00000 2.75782 R7 2.59244 0.00001 0.00000 0.00000 0.00000 2.59243 R8 2.75657 0.00001 0.00000 -0.00001 -0.00001 2.75656 R9 2.58989 0.00004 0.00000 0.00006 0.00006 2.58995 R10 2.55902 0.00000 0.00000 0.00000 0.00000 2.55902 R11 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R12 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R13 2.04581 0.00001 0.00000 0.00000 0.00000 2.04581 R14 2.05051 0.00001 0.00000 -0.00002 -0.00002 2.05050 R15 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R16 3.92664 0.00007 0.00000 -0.00092 -0.00092 3.92573 R17 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R18 2.74754 0.00000 0.00000 0.00002 0.00002 2.74755 R19 2.69827 0.00001 0.00000 0.00002 0.00002 2.69829 A1 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A2 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A3 2.05331 0.00000 0.00000 0.00000 0.00000 2.05331 A4 2.12246 0.00001 0.00000 0.00002 0.00002 2.12248 A5 2.11846 -0.00001 0.00000 -0.00001 -0.00001 2.11845 A6 2.04210 0.00000 0.00000 -0.00002 -0.00002 2.04208 A7 2.05102 0.00000 0.00000 -0.00004 -0.00004 2.05098 A8 2.10305 -0.00003 0.00000 -0.00003 -0.00003 2.10302 A9 2.12245 0.00004 0.00000 0.00007 0.00007 2.12252 A10 2.06222 -0.00002 0.00000 0.00003 0.00003 2.06225 A11 2.11023 0.00009 0.00000 -0.00008 -0.00008 2.11015 A12 2.10301 -0.00007 0.00000 -0.00002 -0.00002 2.10299 A13 2.12386 0.00001 0.00000 0.00001 0.00001 2.12386 A14 2.04204 -0.00001 0.00000 -0.00001 -0.00001 2.04202 A15 2.11724 -0.00001 0.00000 0.00001 0.00001 2.11724 A16 2.09760 0.00000 0.00000 -0.00001 -0.00001 2.09759 A17 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 A18 2.12716 0.00000 0.00000 0.00001 0.00001 2.12717 A19 2.12640 -0.00001 0.00000 -0.00004 -0.00004 2.12636 A20 2.14665 -0.00001 0.00000 -0.00004 -0.00004 2.14662 A21 1.94791 0.00001 0.00000 0.00005 0.00005 1.94796 A22 2.16463 0.00000 0.00000 -0.00025 -0.00025 2.16438 A23 1.67303 0.00016 0.00000 -0.00001 -0.00001 1.67302 A24 2.13104 -0.00001 0.00000 0.00017 0.00017 2.13121 A25 1.43181 0.00000 0.00000 0.00120 0.00120 1.43302 A26 1.97810 0.00000 0.00000 0.00013 0.00013 1.97823 A27 1.73045 -0.00015 0.00000 -0.00153 -0.00153 1.72891 A28 2.24710 -0.00001 0.00000 -0.00018 -0.00018 2.24692 A29 2.12831 0.00019 0.00000 -0.00006 -0.00006 2.12826 D1 0.02035 -0.00001 0.00000 -0.00022 -0.00022 0.02014 D2 -3.14151 -0.00002 0.00000 -0.00033 -0.00033 3.14134 D3 -3.12224 0.00000 0.00000 -0.00009 -0.00009 -3.12233 D4 -0.00092 -0.00001 0.00000 -0.00021 -0.00021 -0.00113 D5 -0.00496 0.00001 0.00000 0.00010 0.00010 -0.00486 D6 3.13458 0.00001 0.00000 0.00020 0.00020 3.13479 D7 3.13760 0.00000 0.00000 -0.00002 -0.00002 3.13758 D8 -0.00605 0.00000 0.00000 0.00009 0.00009 -0.00596 D9 -0.01014 0.00000 0.00000 0.00012 0.00012 -0.01002 D10 -3.02993 -0.00002 0.00000 0.00017 0.00017 -3.02976 D11 -3.13230 0.00001 0.00000 0.00023 0.00023 -3.13208 D12 0.13109 -0.00002 0.00000 0.00027 0.00027 0.13136 D13 -0.01422 0.00001 0.00000 0.00009 0.00009 -0.01412 D14 -3.02326 0.00001 0.00000 0.00075 0.00075 -3.02252 D15 3.00414 0.00003 0.00000 0.00004 0.00004 3.00417 D16 -0.00491 0.00003 0.00000 0.00069 0.00069 -0.00422 D17 -0.03380 0.00000 0.00000 0.00019 0.00019 -0.03361 D18 -2.77233 0.00003 0.00000 0.00025 0.00025 -2.77209 D19 -3.04852 -0.00002 0.00000 0.00024 0.00024 -3.04828 D20 0.49613 0.00001 0.00000 0.00030 0.00030 0.49643 D21 0.02979 -0.00002 0.00000 -0.00021 -0.00021 0.02958 D22 -3.12286 -0.00001 0.00000 -0.00032 -0.00032 -3.12318 D23 3.03941 0.00000 0.00000 -0.00087 -0.00087 3.03854 D24 -0.11324 0.00000 0.00000 -0.00098 -0.00098 -0.11421 D25 -0.39321 -0.00001 0.00000 -0.00117 -0.00117 -0.39438 D26 1.07866 0.00010 0.00000 0.00027 0.00027 1.07893 D27 2.90523 0.00002 0.00000 -0.00155 -0.00155 2.90368 D28 2.88402 -0.00001 0.00000 -0.00050 -0.00050 2.88352 D29 -1.92730 0.00009 0.00000 0.00094 0.00094 -1.92636 D30 -0.10072 0.00002 0.00000 -0.00088 -0.00088 -0.10161 D31 -0.02056 0.00001 0.00000 0.00012 0.00012 -0.02044 D32 3.12317 0.00000 0.00000 0.00001 0.00001 3.12318 D33 3.13256 0.00000 0.00000 0.00023 0.00023 3.13279 D34 -0.00690 0.00000 0.00000 0.00012 0.00012 -0.00677 D35 -0.98602 -0.00002 0.00000 -0.00261 -0.00261 -0.98863 D36 1.17147 -0.00003 0.00000 -0.00283 -0.00283 1.16864 D37 3.13490 -0.00001 0.00000 -0.00243 -0.00243 3.13247 D38 -1.82376 0.00003 0.00000 0.00350 0.00350 -1.82027 Item Value Threshold Converged? Maximum Force 0.000188 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.005026 0.001800 NO RMS Displacement 0.001044 0.001200 YES Predicted change in Energy=-2.597076D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.738154 -1.093019 -0.475859 2 6 0 -1.592927 -1.541807 0.090763 3 6 0 -0.595675 -0.622313 0.633756 4 6 0 -0.871171 0.807272 0.532902 5 6 0 -2.108818 1.225718 -0.115915 6 6 0 -3.004900 0.325913 -0.586212 7 1 0 0.851746 -2.147629 1.079864 8 1 0 -3.489427 -1.780694 -0.864632 9 1 0 -1.383165 -2.607056 0.178633 10 6 0 0.612346 -1.091842 1.083446 11 6 0 0.073531 1.733183 0.891530 12 1 0 -2.287257 2.298620 -0.196754 13 1 0 -3.936451 0.634357 -1.055360 14 1 0 0.894259 1.530461 1.569896 15 16 0 1.981035 -0.202111 -0.605618 16 8 0 1.480331 1.160557 -0.525731 17 8 0 3.243081 -0.716719 -0.179889 18 1 0 -0.017345 2.780570 0.628278 19 1 0 1.237552 -0.542674 1.779810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354259 0.000000 3 C 2.458257 1.461103 0.000000 4 C 2.848567 2.496917 1.459378 0.000000 5 C 2.429437 2.822774 2.503364 1.458709 0.000000 6 C 1.447999 2.437282 2.862136 2.457015 1.354175 7 H 4.052142 2.705876 2.149565 3.463965 4.644814 8 H 1.090162 2.136951 3.458441 3.937758 3.391927 9 H 2.134634 1.089255 2.183227 3.470631 3.911967 10 C 3.695576 2.459902 1.371858 2.471954 3.770184 11 C 4.214587 3.760834 2.462244 1.370542 2.456647 12 H 3.432844 3.913265 3.476068 2.182158 1.090639 13 H 2.180726 3.397263 3.948813 3.456649 2.138342 14 H 4.925666 4.220517 2.780413 2.171429 3.457355 15 S 4.804300 3.879811 2.889992 3.232671 4.359519 16 O 4.782961 4.138569 2.972009 2.602897 3.613058 17 O 6.000364 4.913348 3.925172 4.444962 5.693855 18 H 4.860722 4.631882 3.451682 2.152213 2.710287 19 H 4.604038 3.444236 2.163447 2.797115 4.233106 6 7 8 9 10 6 C 0.000000 7 H 4.875237 0.000000 8 H 2.179467 4.770900 0.000000 9 H 3.437633 2.453184 2.491509 0.000000 10 C 4.228742 1.082595 4.592828 2.663948 0.000000 11 C 3.693354 3.962549 5.303405 4.633342 2.882347 12 H 2.135008 5.590369 4.304889 5.002395 4.641319 13 H 1.087670 5.935104 2.463469 4.306828 5.314679 14 H 4.615537 3.710834 6.008942 4.923547 2.681900 15 S 5.013855 2.810905 5.699559 4.209115 2.349015 16 O 4.562630 3.730570 5.784835 4.784417 2.901060 17 O 6.347397 3.058262 6.850371 5.010395 2.942363 18 H 4.052878 5.024579 5.923620 5.576214 3.949591 19 H 4.934664 1.792945 5.556087 3.700486 1.085077 11 12 13 14 15 11 C 0.000000 12 H 2.660339 0.000000 13 H 4.591052 2.495359 0.000000 14 H 1.083915 3.719297 5.570524 0.000000 15 S 3.102481 4.963783 5.993212 2.985926 0.000000 16 O 2.077406 3.949448 5.467991 2.207252 1.453943 17 O 4.146807 6.298984 7.357822 3.691684 1.427875 18 H 1.083780 2.462815 4.774963 1.811198 3.796368 19 H 2.706200 4.940045 6.016137 2.111825 2.521710 16 17 18 19 16 O 0.000000 17 O 2.598280 0.000000 18 H 2.489822 4.849180 0.000000 19 H 2.876709 2.809423 3.734266 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.718749 -1.139528 -0.451113 2 6 0 -1.565627 -1.555281 0.124627 3 6 0 -0.584630 -0.606444 0.646331 4 6 0 -0.885358 0.815451 0.513804 5 6 0 -2.130371 1.197408 -0.143373 6 6 0 -3.010543 0.271660 -0.592903 7 1 0 0.889620 -2.095643 1.125393 8 1 0 -3.457860 -1.848858 -0.823965 9 1 0 -1.337061 -2.614436 0.236091 10 6 0 0.631612 -1.044429 1.105589 11 6 0 0.042937 1.765662 0.851080 12 1 0 -2.327752 2.264923 -0.247999 13 1 0 -3.947518 0.553071 -1.068204 14 1 0 0.867293 1.592640 1.533262 15 16 0 1.983935 -0.168575 -0.603788 16 8 0 1.459264 1.186486 -0.553978 17 8 0 3.254983 -0.651202 -0.167514 18 1 0 -0.066491 2.805149 0.564599 19 1 0 1.247202 -0.468914 1.789126 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0113765 0.6908591 0.5919456 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 337.3166519232 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: "\\icnas4.cc.ic.ac.uk\as6115\Year 3\Y3 transition structures\3\exo ts opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000283 -0.000004 0.000064 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372778325459E-02 A.U. after 13 cycles NFock= 12 Conv=0.44D-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 -0.000001421 0.000002044 -0.000000623 2 6 0.000001875 0.000000321 0.000001185 3 6 -0.000003978 0.000003023 -0.000003304 4 6 -0.000009831 -0.000009689 -0.000000233 5 6 0.000003128 0.000000892 0.000002919 6 6 -0.000000742 -0.000002971 -0.000000695 7 1 0.000000293 0.000001082 -0.000000866 8 1 0.000000055 0.000000004 -0.000000024 9 1 0.000000014 0.000000047 -0.000000120 10 6 0.000006883 0.000003527 -0.000001022 11 6 0.000018793 0.000000857 -0.000014648 12 1 -0.000000103 -0.000000067 0.000000060 13 1 0.000000074 0.000000005 0.000000014 14 1 -0.000001402 -0.000000232 0.000003460 15 16 -0.000001903 -0.000012636 0.000004029 16 8 -0.000007976 0.000012977 0.000007383 17 8 -0.000000623 -0.000000143 0.000000659 18 1 -0.000002647 0.000001777 0.000002892 19 1 -0.000000486 -0.000000820 -0.000001066 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018793 RMS 0.000004956 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024547 RMS 0.000005122 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 --- -0.08539 0.00543 0.00737 0.00883 0.01115 Eigenvalues --- 0.01656 0.01876 0.02242 0.02280 0.02434 Eigenvalues --- 0.02585 0.02776 0.03045 0.03252 0.04332 Eigenvalues --- 0.04962 0.06453 0.07051 0.07904 0.08487 Eigenvalues --- 0.10283 0.10722 0.10946 0.11137 0.11211 Eigenvalues --- 0.11423 0.14195 0.14848 0.15033 0.16485 Eigenvalues --- 0.20062 0.23862 0.25838 0.26254 0.26374 Eigenvalues --- 0.26658 0.27397 0.27498 0.27972 0.28061 Eigenvalues --- 0.29310 0.40561 0.41607 0.42517 0.45496 Eigenvalues --- 0.49691 0.62065 0.63742 0.66939 0.70782 Eigenvalues --- 0.87302 Eigenvectors required to have negative eigenvalues: R16 D20 D18 R18 A28 1 0.72590 -0.28798 -0.24471 -0.21512 0.16524 D25 R7 R9 R6 D28 1 0.16411 -0.15479 -0.13791 0.13506 0.13113 RFO step: Lambda0=8.808044759D-09 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00008479 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 2.55918 0.00000 0.00000 -0.00001 -0.00001 2.55917 R2 2.73632 0.00000 0.00000 0.00001 0.00001 2.73633 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.76108 0.00000 0.00000 0.00001 0.00001 2.76109 R5 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R6 2.75782 -0.00001 0.00000 0.00002 0.00002 2.75784 R7 2.59243 0.00000 0.00000 -0.00003 -0.00003 2.59241 R8 2.75656 0.00000 0.00000 0.00001 0.00001 2.75657 R9 2.58995 0.00001 0.00000 -0.00001 -0.00001 2.58994 R10 2.55902 0.00000 0.00000 0.00000 0.00000 2.55902 R11 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R12 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R13 2.04581 0.00000 0.00000 0.00000 0.00000 2.04580 R14 2.05050 0.00000 0.00000 -0.00001 -0.00001 2.05049 R15 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R16 3.92573 -0.00002 0.00000 0.00020 0.00020 3.92593 R17 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R18 2.74755 0.00001 0.00000 -0.00002 -0.00002 2.74754 R19 2.69829 0.00000 0.00000 -0.00001 -0.00001 2.69828 A1 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A2 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A3 2.05331 0.00000 0.00000 0.00000 0.00000 2.05331 A4 2.12248 0.00000 0.00000 0.00000 0.00000 2.12249 A5 2.11845 0.00000 0.00000 0.00000 0.00000 2.11846 A6 2.04208 0.00000 0.00000 0.00000 0.00000 2.04207 A7 2.05098 0.00000 0.00000 0.00000 0.00000 2.05097 A8 2.10302 0.00001 0.00000 0.00000 0.00000 2.10302 A9 2.12252 -0.00001 0.00000 0.00000 0.00000 2.12252 A10 2.06225 0.00000 0.00000 0.00000 0.00000 2.06225 A11 2.11015 -0.00001 0.00000 0.00001 0.00001 2.11016 A12 2.10299 0.00001 0.00000 0.00000 0.00000 2.10298 A13 2.12386 0.00000 0.00000 0.00000 0.00000 2.12387 A14 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 A15 2.11724 0.00000 0.00000 0.00000 0.00000 2.11724 A16 2.09759 0.00000 0.00000 0.00000 0.00000 2.09759 A17 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 A18 2.12717 0.00000 0.00000 0.00000 0.00000 2.12717 A19 2.12636 0.00000 0.00000 0.00002 0.00002 2.12638 A20 2.14662 0.00000 0.00000 0.00002 0.00002 2.14664 A21 1.94796 0.00000 0.00000 0.00001 0.00001 1.94797 A22 2.16438 0.00000 0.00000 0.00000 0.00000 2.16438 A23 1.67302 -0.00001 0.00000 0.00005 0.00005 1.67307 A24 2.13121 0.00000 0.00000 0.00000 0.00000 2.13121 A25 1.43302 0.00000 0.00000 -0.00010 -0.00010 1.43291 A26 1.97823 0.00000 0.00000 0.00000 0.00000 1.97823 A27 1.72891 0.00001 0.00000 0.00007 0.00007 1.72898 A28 2.24692 0.00000 0.00000 0.00004 0.00004 2.24696 A29 2.12826 -0.00002 0.00000 0.00000 0.00000 2.12826 D1 0.02014 0.00000 0.00000 -0.00001 -0.00001 0.02013 D2 3.14134 0.00000 0.00000 0.00000 0.00000 3.14134 D3 -3.12233 0.00000 0.00000 0.00000 0.00000 -3.12234 D4 -0.00113 0.00000 0.00000 0.00000 0.00000 -0.00113 D5 -0.00486 0.00000 0.00000 0.00001 0.00001 -0.00485 D6 3.13479 0.00000 0.00000 0.00001 0.00001 3.13480 D7 3.13758 0.00000 0.00000 0.00001 0.00001 3.13758 D8 -0.00596 0.00000 0.00000 0.00001 0.00001 -0.00595 D9 -0.01002 0.00000 0.00000 -0.00001 -0.00001 -0.01003 D10 -3.02976 0.00000 0.00000 -0.00005 -0.00005 -3.02981 D11 -3.13208 0.00000 0.00000 -0.00002 -0.00002 -3.13209 D12 0.13136 0.00000 0.00000 -0.00005 -0.00005 0.13132 D13 -0.01412 0.00000 0.00000 0.00003 0.00003 -0.01410 D14 -3.02252 0.00000 0.00000 0.00001 0.00001 -3.02250 D15 3.00417 0.00000 0.00000 0.00006 0.00006 3.00423 D16 -0.00422 0.00000 0.00000 0.00005 0.00005 -0.00417 D17 -0.03361 0.00000 0.00000 0.00003 0.00003 -0.03358 D18 -2.77209 0.00000 0.00000 -0.00013 -0.00013 -2.77222 D19 -3.04828 0.00000 0.00000 -0.00001 -0.00001 -3.04829 D20 0.49643 0.00000 0.00000 -0.00017 -0.00017 0.49627 D21 0.02958 0.00000 0.00000 -0.00003 -0.00003 0.02955 D22 -3.12318 0.00000 0.00000 -0.00002 -0.00002 -3.12320 D23 3.03854 0.00000 0.00000 -0.00001 -0.00001 3.03853 D24 -0.11421 0.00000 0.00000 -0.00001 -0.00001 -0.11422 D25 -0.39438 0.00000 0.00000 0.00004 0.00004 -0.39433 D26 1.07893 -0.00001 0.00000 -0.00005 -0.00005 1.07888 D27 2.90368 0.00000 0.00000 0.00007 0.00007 2.90376 D28 2.88352 0.00000 0.00000 0.00003 0.00003 2.88355 D29 -1.92636 -0.00001 0.00000 -0.00006 -0.00006 -1.92643 D30 -0.10161 0.00000 0.00000 0.00006 0.00006 -0.10155 D31 -0.02044 0.00000 0.00000 0.00001 0.00001 -0.02043 D32 3.12318 0.00000 0.00000 0.00000 0.00000 3.12318 D33 3.13279 0.00000 0.00000 0.00000 0.00000 3.13280 D34 -0.00677 0.00000 0.00000 0.00000 0.00000 -0.00677 D35 -0.98863 0.00000 0.00000 0.00023 0.00023 -0.98840 D36 1.16864 0.00000 0.00000 0.00022 0.00022 1.16886 D37 3.13247 0.00000 0.00000 0.00020 0.00020 3.13267 D38 -1.82027 0.00000 0.00000 -0.00020 -0.00020 -1.82047 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000438 0.001800 YES RMS Displacement 0.000085 0.001200 YES Predicted change in Energy= 1.380730D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3543 -DE/DX = 0.0 ! ! R2 R(1,6) 1.448 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0902 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4611 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0893 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4594 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3719 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4587 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3705 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3542 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0906 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0877 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0826 -DE/DX = 0.0 ! ! R14 R(10,19) 1.0851 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0839 -DE/DX = 0.0 ! ! R16 R(11,16) 2.0774 -DE/DX = 0.0 ! ! R17 R(11,18) 1.0838 -DE/DX = 0.0 ! ! R18 R(15,16) 1.4539 -DE/DX = 0.0 ! ! R19 R(15,17) 1.4279 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8243 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.5295 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.6461 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6094 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3785 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.0024 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5123 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4943 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.6114 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.1584 -DE/DX = 0.0 ! ! A11 A(3,4,11) 120.9028 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.4922 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6885 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.9992 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3092 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.1829 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.9394 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.8776 -DE/DX = 0.0 ! ! A19 A(3,10,7) 121.8316 -DE/DX = 0.0 ! ! A20 A(3,10,19) 122.992 -DE/DX = 0.0 ! ! A21 A(7,10,19) 111.6099 -DE/DX = 0.0 ! ! A22 A(4,11,14) 124.0099 -DE/DX = 0.0 ! ! A23 A(4,11,16) 95.8569 -DE/DX = 0.0 ! ! A24 A(4,11,18) 122.1094 -DE/DX = 0.0 ! ! A25 A(14,11,16) 82.1058 -DE/DX = 0.0 ! ! A26 A(14,11,18) 113.3444 -DE/DX = 0.0 ! ! A27 A(16,11,18) 99.0594 -DE/DX = 0.0 ! ! A28 A(16,15,17) 128.7391 -DE/DX = 0.0 ! ! A29 A(11,16,15) 121.9402 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 1.1537 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.9857 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -178.8965 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.0645 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.2784 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.6101 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.7699 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.3416 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.574 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -173.5925 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -179.4548 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 7.5266 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.8093 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -173.1775 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 172.1264 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -0.2419 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) -1.9259 -DE/DX = 0.0 ! ! D18 D(2,3,10,19) -158.8288 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) -174.6536 -DE/DX = 0.0 ! ! D20 D(4,3,10,19) 28.4435 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 1.6949 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) -178.9448 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) 174.0957 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) -6.544 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) -22.5961 -DE/DX = 0.0 ! ! D26 D(3,4,11,16) 61.8179 -DE/DX = 0.0 ! ! D27 D(3,4,11,18) 166.3688 -DE/DX = 0.0 ! ! D28 D(5,4,11,14) 165.2134 -DE/DX = 0.0 ! ! D29 D(5,4,11,16) -110.3726 -DE/DX = 0.0 ! ! D30 D(5,4,11,18) -5.8217 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -1.1712 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) 178.9448 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) 179.4959 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) -0.388 -DE/DX = 0.0 ! ! D35 D(4,11,16,15) -56.6442 -DE/DX = 0.0 ! ! D36 D(14,11,16,15) 66.9582 -DE/DX = 0.0 ! ! D37 D(18,11,16,15) 179.4774 -DE/DX = 0.0 ! ! D38 D(17,15,16,11) -104.2936 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.738154 -1.093019 -0.475859 2 6 0 -1.592927 -1.541807 0.090763 3 6 0 -0.595675 -0.622313 0.633756 4 6 0 -0.871171 0.807272 0.532902 5 6 0 -2.108818 1.225718 -0.115915 6 6 0 -3.004900 0.325913 -0.586212 7 1 0 0.851746 -2.147629 1.079864 8 1 0 -3.489427 -1.780694 -0.864632 9 1 0 -1.383165 -2.607056 0.178633 10 6 0 0.612346 -1.091842 1.083446 11 6 0 0.073531 1.733183 0.891530 12 1 0 -2.287257 2.298620 -0.196754 13 1 0 -3.936451 0.634357 -1.055360 14 1 0 0.894259 1.530461 1.569896 15 16 0 1.981035 -0.202111 -0.605618 16 8 0 1.480331 1.160557 -0.525731 17 8 0 3.243081 -0.716719 -0.179889 18 1 0 -0.017345 2.780570 0.628278 19 1 0 1.237552 -0.542674 1.779810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354259 0.000000 3 C 2.458257 1.461103 0.000000 4 C 2.848567 2.496917 1.459378 0.000000 5 C 2.429437 2.822774 2.503364 1.458709 0.000000 6 C 1.447999 2.437282 2.862136 2.457015 1.354175 7 H 4.052142 2.705876 2.149565 3.463965 4.644814 8 H 1.090162 2.136951 3.458441 3.937758 3.391927 9 H 2.134634 1.089255 2.183227 3.470631 3.911967 10 C 3.695576 2.459902 1.371858 2.471954 3.770184 11 C 4.214587 3.760834 2.462244 1.370542 2.456647 12 H 3.432844 3.913265 3.476068 2.182158 1.090639 13 H 2.180726 3.397263 3.948813 3.456649 2.138342 14 H 4.925666 4.220517 2.780413 2.171429 3.457355 15 S 4.804300 3.879811 2.889992 3.232671 4.359519 16 O 4.782961 4.138569 2.972009 2.602897 3.613058 17 O 6.000364 4.913348 3.925172 4.444962 5.693855 18 H 4.860722 4.631882 3.451682 2.152213 2.710287 19 H 4.604038 3.444236 2.163447 2.797115 4.233106 6 7 8 9 10 6 C 0.000000 7 H 4.875237 0.000000 8 H 2.179467 4.770900 0.000000 9 H 3.437633 2.453184 2.491509 0.000000 10 C 4.228742 1.082595 4.592828 2.663948 0.000000 11 C 3.693354 3.962549 5.303405 4.633342 2.882347 12 H 2.135008 5.590369 4.304889 5.002395 4.641319 13 H 1.087670 5.935104 2.463469 4.306828 5.314679 14 H 4.615537 3.710834 6.008942 4.923547 2.681900 15 S 5.013855 2.810905 5.699559 4.209115 2.349015 16 O 4.562630 3.730570 5.784835 4.784417 2.901060 17 O 6.347397 3.058262 6.850371 5.010395 2.942363 18 H 4.052878 5.024579 5.923620 5.576214 3.949591 19 H 4.934664 1.792945 5.556087 3.700486 1.085077 11 12 13 14 15 11 C 0.000000 12 H 2.660339 0.000000 13 H 4.591052 2.495359 0.000000 14 H 1.083915 3.719297 5.570524 0.000000 15 S 3.102481 4.963783 5.993212 2.985926 0.000000 16 O 2.077406 3.949448 5.467991 2.207252 1.453943 17 O 4.146807 6.298984 7.357822 3.691684 1.427875 18 H 1.083780 2.462815 4.774963 1.811198 3.796368 19 H 2.706200 4.940045 6.016137 2.111825 2.521710 16 17 18 19 16 O 0.000000 17 O 2.598280 0.000000 18 H 2.489822 4.849180 0.000000 19 H 2.876709 2.809423 3.734266 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.718749 -1.139528 -0.451113 2 6 0 -1.565627 -1.555281 0.124627 3 6 0 -0.584630 -0.606444 0.646331 4 6 0 -0.885358 0.815451 0.513804 5 6 0 -2.130371 1.197408 -0.143373 6 6 0 -3.010543 0.271660 -0.592903 7 1 0 0.889620 -2.095643 1.125393 8 1 0 -3.457860 -1.848858 -0.823965 9 1 0 -1.337061 -2.614436 0.236091 10 6 0 0.631612 -1.044429 1.105589 11 6 0 0.042937 1.765662 0.851080 12 1 0 -2.327752 2.264923 -0.247999 13 1 0 -3.947518 0.553071 -1.068204 14 1 0 0.867293 1.592640 1.533262 15 16 0 1.983935 -0.168575 -0.603788 16 8 0 1.459264 1.186486 -0.553978 17 8 0 3.254983 -0.651202 -0.167514 18 1 0 -0.066491 2.805149 0.564599 19 1 0 1.247202 -0.468914 1.789126 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0113765 0.6908591 0.5919456 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16873 -1.10168 -1.08056 -1.01845 -0.99243 Alpha occ. eigenvalues -- -0.90568 -0.84891 -0.77590 -0.74768 -0.71678 Alpha occ. eigenvalues -- -0.63686 -0.61353 -0.59376 -0.56141 -0.54490 Alpha occ. eigenvalues -- -0.54017 -0.53152 -0.51862 -0.51312 -0.49681 Alpha occ. eigenvalues -- -0.48165 -0.45781 -0.44367 -0.43622 -0.42761 Alpha occ. eigenvalues -- -0.40141 -0.38039 -0.34388 -0.31283 Alpha virt. eigenvalues -- -0.03882 -0.01312 0.02282 0.03064 0.04073 Alpha virt. eigenvalues -- 0.08866 0.10092 0.13864 0.14011 0.15607 Alpha virt. eigenvalues -- 0.16549 0.17958 0.18550 0.18986 0.20315 Alpha virt. eigenvalues -- 0.20569 0.20984 0.21087 0.21236 0.21969 Alpha virt. eigenvalues -- 0.22123 0.22269 0.23446 0.27921 0.28862 Alpha virt. eigenvalues -- 0.29451 0.29985 0.33106 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16873 -1.10168 -1.08056 -1.01845 -0.99243 1 1 C 1S 0.00815 0.29041 -0.16789 0.37551 -0.14887 2 1PX 0.00532 0.08267 -0.03733 0.01595 -0.09562 3 1PY 0.00230 0.06404 -0.03370 0.06206 0.10134 4 1PZ 0.00229 0.04143 -0.01940 0.00851 -0.04709 5 2 C 1S 0.02044 0.31354 -0.15229 0.15303 -0.36895 6 1PX 0.01011 -0.00934 0.02580 -0.16206 -0.04618 7 1PY 0.00878 0.11234 -0.04610 0.01501 -0.01341 8 1PZ 0.00328 -0.00476 0.01082 -0.07968 -0.02225 9 3 C 1S 0.06750 0.38694 -0.10598 -0.27089 -0.31984 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 -0.03435 0.01765 -0.06424 -0.00616 13 4 C 1S 0.04704 0.38666 -0.09376 -0.29623 0.27741 14 1PX 0.02075 -0.01403 0.05371 -0.17129 -0.05060 15 1PY -0.01161 -0.05883 0.02784 -0.02852 0.20613 16 1PZ 0.00198 -0.02347 0.01598 -0.07351 -0.03552 17 5 C 1S 0.01235 0.31334 -0.14635 0.12572 0.39194 18 1PX 0.00714 0.03504 0.00819 -0.14048 0.02506 19 1PY -0.00487 -0.10197 0.05335 -0.09071 0.00507 20 1PZ 0.00258 0.01688 0.00183 -0.06991 0.01298 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 0.03373 0.05443 -0.01882 -0.10067 -0.13834 26 8 H 1S 0.00148 0.08376 -0.05254 0.14490 -0.06083 27 9 H 1S 0.00777 0.09560 -0.04689 0.04020 -0.16973 28 10 C 1S 0.09249 0.17710 -0.02935 -0.29949 -0.30797 29 1PX 0.01508 -0.09345 0.01913 0.07318 0.10423 30 1PY 0.02791 0.04498 0.00930 -0.06395 0.01429 31 1PZ -0.02721 -0.03524 0.00458 0.01834 0.03988 32 11 C 1S 0.03904 0.20251 0.00424 -0.35200 0.29780 33 1PX 0.00704 -0.05692 0.03669 0.04906 -0.08985 34 1PY -0.02377 -0.08027 0.00041 0.08843 -0.01650 35 1PZ -0.00396 -0.02788 -0.00591 0.00473 -0.03659 36 12 H 1S 0.00348 0.09744 -0.04401 0.02713 0.18068 37 13 H 1S 0.00115 0.08087 -0.05037 0.13529 0.07828 38 14 H 1S 0.03051 0.07831 0.01719 -0.15477 0.09021 39 15 S 1S 0.62413 -0.03484 0.04119 0.03671 -0.00784 40 1PX 0.15321 -0.15557 -0.28717 0.00746 0.03910 41 1PY 0.12469 0.09535 0.32011 0.08976 0.01915 42 1PZ 0.11732 -0.01004 -0.05770 -0.04703 -0.01498 43 1D 0 -0.05505 0.00333 -0.01128 -0.01131 -0.00327 44 1D+1 0.02966 -0.01633 -0.02717 0.00320 0.00484 45 1D-1 -0.01114 0.00664 0.01362 0.00006 0.00207 46 1D+2 0.00546 -0.02478 -0.07262 -0.01774 0.00298 47 1D-2 -0.07479 0.00616 -0.00818 -0.01074 -0.00621 48 16 O 1S 0.40302 0.17223 0.59208 0.15136 0.03339 49 1PX 0.10522 -0.01917 0.04834 0.06496 -0.01665 50 1PY -0.21446 -0.04575 -0.17578 -0.05217 0.01446 51 1PZ 0.01634 0.01604 -0.00722 -0.04666 0.01550 52 17 O 1S 0.47652 -0.24402 -0.49701 -0.03440 0.04954 53 1PX -0.23622 0.07413 0.13657 0.01029 -0.00386 54 1PY 0.11708 -0.02569 -0.02514 0.01212 0.00986 55 1PZ -0.06831 0.03243 0.05104 -0.00947 -0.00913 56 18 H 1S 0.00919 0.06776 0.00092 -0.12347 0.14048 57 19 H 1S 0.05520 0.06382 -0.00560 -0.13605 -0.09490 6 7 8 9 10 O O O O O Eigenvalues -- -0.90568 -0.84891 -0.77590 -0.74768 -0.71678 1 1 C 1S 0.30818 0.26573 0.10561 0.14541 -0.19176 2 1PX 0.08556 -0.18384 -0.14761 -0.00134 0.05211 3 1PY -0.16064 0.08743 0.17028 -0.11662 0.12763 4 1PZ 0.04253 -0.09418 -0.07207 -0.00368 0.02523 5 2 C 1S 0.26833 -0.20911 -0.29716 -0.04864 0.12729 6 1PX -0.17807 -0.11895 -0.02564 -0.16423 0.19338 7 1PY -0.03351 -0.05227 0.20079 -0.04618 0.03842 8 1PZ -0.08746 -0.06514 -0.00814 -0.09061 0.09388 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 -0.10791 12 1PZ -0.06093 0.10571 0.00152 0.00068 -0.07645 13 4 C 1S 0.10516 -0.20156 0.22713 0.13987 -0.15582 14 1PX 0.14444 0.18321 0.10338 -0.08941 0.12488 15 1PY 0.13546 0.11249 -0.28260 0.08298 -0.06004 16 1PZ 0.06294 0.08343 0.06119 -0.03755 0.06835 17 5 C 1S -0.29640 -0.17197 -0.28256 0.08111 -0.10915 18 1PX 0.14320 -0.15736 0.06829 0.15535 -0.19428 19 1PY 0.05003 -0.02312 -0.18796 0.05888 -0.06537 20 1PZ 0.07047 -0.08486 0.03766 0.08280 -0.10093 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 -0.01927 -0.06664 -0.03096 0.02954 -0.03903 25 7 H 1S -0.14468 0.15788 -0.17706 0.06746 -0.15042 26 8 H 1S 0.15553 0.17754 0.05646 0.11268 -0.16631 27 9 H 1S 0.11189 -0.08052 -0.25494 -0.02143 0.06552 28 10 C 1S -0.32728 0.32720 -0.16772 0.10095 -0.24095 29 1PX 0.03949 0.09165 -0.07831 0.16433 -0.11442 30 1PY 0.00041 0.01057 0.15467 0.00905 0.03073 31 1PZ 0.01143 0.05288 -0.03179 0.01546 -0.11700 32 11 C 1S 0.37824 0.26298 -0.15397 -0.11639 0.20960 33 1PX -0.01653 0.09878 -0.03095 -0.14314 0.11432 34 1PY 0.00058 0.04045 -0.18318 -0.06415 0.09305 35 1PZ -0.00078 0.05377 0.00329 -0.01969 0.09787 36 12 H 1S -0.12272 -0.06708 -0.24895 0.04957 -0.06184 37 13 H 1S -0.12188 0.19839 0.04967 -0.12427 0.15277 38 14 H 1S 0.16105 0.18874 -0.07485 -0.11662 0.17108 39 15 S 1S -0.03712 0.01419 0.00795 0.41392 0.31698 40 1PX 0.04398 -0.04526 0.00498 -0.07479 -0.00701 41 1PY 0.01866 -0.04693 0.01637 -0.03753 -0.00531 42 1PZ -0.01788 0.06678 -0.02189 0.00017 -0.04347 43 1D 0 -0.00343 0.01119 -0.00360 0.00861 -0.00013 44 1D+1 0.00511 -0.00717 0.00103 -0.00661 -0.00163 45 1D-1 0.00400 0.00232 0.00041 -0.00336 0.00608 46 1D+2 0.00530 0.00477 0.00184 -0.00833 0.00241 47 1D-2 -0.00601 0.00887 -0.00420 0.00764 0.00220 48 16 O 1S 0.05050 -0.04618 -0.03670 -0.41144 -0.30346 49 1PX -0.03125 -0.04679 0.00922 0.08625 0.05600 50 1PY 0.03600 0.02007 -0.03590 -0.24658 -0.16210 51 1PZ 0.03224 0.06667 -0.02040 -0.03961 0.01664 52 17 O 1S 0.06762 -0.04545 0.00981 -0.41212 -0.29642 53 1PX 0.00663 -0.01564 0.00520 -0.19167 -0.15647 54 1PY 0.00847 -0.01254 0.00732 0.05158 0.06851 55 1PZ -0.00957 0.02528 -0.01154 -0.04636 -0.07750 56 18 H 1S 0.17367 0.12866 -0.17568 -0.08340 0.13064 57 19 H 1S -0.12880 0.21035 -0.07592 0.10791 -0.17717 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 -0.03268 -0.03112 -0.18268 -0.00426 -0.02844 2 1PX 0.27513 0.12697 0.10999 0.00954 -0.16908 3 1PY 0.18980 -0.27659 0.12774 -0.00342 -0.10032 4 1PZ 0.14156 0.06506 0.05647 0.09730 -0.02892 5 2 C 1S -0.00753 0.07970 0.17719 0.00424 0.00149 6 1PX -0.12527 -0.20478 0.06593 -0.09694 0.06563 7 1PY 0.25011 -0.18299 -0.20865 -0.02375 -0.07554 8 1PZ -0.05739 -0.09876 0.03371 0.08259 0.11039 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 0.05656 -0.06071 0.23564 0.05458 13 4 C 1S -0.09592 -0.01551 0.21243 0.01720 0.06751 14 1PX -0.11852 0.18830 0.11581 -0.07691 -0.14036 15 1PY -0.14139 -0.20251 0.13188 0.00400 -0.14859 16 1PZ -0.05577 0.10834 0.04904 0.23941 0.02314 17 5 C 1S -0.00205 0.07564 -0.17456 -0.00557 0.01402 18 1PX -0.00478 -0.25132 0.03361 -0.08446 0.05739 19 1PY -0.27969 0.06210 -0.22376 -0.04682 0.00832 20 1PZ -0.00071 -0.12403 0.01627 0.08631 0.08612 21 6 C 1S -0.04184 -0.02306 0.19246 0.01158 -0.01725 22 1PX 0.32493 0.00228 -0.13979 0.00300 -0.14045 23 1PY -0.04235 0.31659 0.03664 0.02904 0.02781 24 1PZ 0.16629 0.00452 -0.07112 0.09383 -0.02217 25 7 H 1S 0.07758 -0.20234 0.17716 0.01971 0.04168 26 8 H 1S -0.25361 0.03097 -0.21562 -0.02953 0.12424 27 9 H 1S -0.17876 0.11330 0.24417 0.01022 0.07233 28 10 C 1S 0.07090 -0.06153 0.02578 0.06327 -0.01150 29 1PX 0.25878 0.06940 0.28163 -0.06731 0.09027 30 1PY -0.00766 0.30592 -0.17539 0.00295 -0.04046 31 1PZ 0.12398 0.06832 0.11833 0.26250 0.15587 32 11 C 1S 0.05903 -0.05715 -0.02328 0.05254 -0.03551 33 1PX 0.23428 0.18034 -0.20859 -0.08213 0.13003 34 1PY 0.11900 -0.26779 -0.27718 0.01641 0.03434 35 1PZ 0.09851 0.13156 -0.08000 0.24780 0.06104 36 12 H 1S -0.17838 0.10808 -0.25045 -0.03102 0.00009 37 13 H 1S -0.25658 0.03838 0.20744 -0.01931 0.09044 38 14 H 1S 0.18783 0.15700 -0.12322 0.08736 0.08497 39 15 S 1S -0.00361 -0.03349 -0.02013 -0.07741 -0.01229 40 1PX -0.01563 -0.05018 -0.02916 0.20604 0.31405 41 1PY -0.03578 0.00324 -0.01831 0.30814 -0.12387 42 1PZ 0.10652 0.12519 0.02459 -0.27352 0.02473 43 1D 0 0.01297 0.00984 0.00221 -0.01956 0.00900 44 1D+1 -0.00110 -0.00387 0.00299 -0.01029 0.02040 45 1D-1 0.00620 0.01343 -0.00594 -0.00224 -0.00240 46 1D+2 0.00130 0.00340 -0.00630 -0.03317 0.04815 47 1D-2 0.00734 -0.00049 -0.00743 0.03785 0.02842 48 16 O 1S 0.01705 -0.02840 0.01985 -0.12515 0.22131 49 1PX -0.02628 -0.04994 -0.03855 0.42064 0.07961 50 1PY 0.04989 -0.03387 -0.02352 -0.08984 0.47028 51 1PZ 0.11509 0.14721 -0.01703 -0.27904 0.06449 52 17 O 1S -0.03601 0.03205 0.02087 0.06372 -0.31547 53 1PX -0.04660 0.01051 0.00252 0.27862 -0.38454 54 1PY -0.00607 -0.00707 -0.03695 0.20122 0.17805 55 1PZ 0.05933 0.09076 0.04090 -0.17356 -0.19015 56 18 H 1S 0.06891 -0.22919 -0.17240 -0.00518 -0.01021 57 19 H 1S 0.18724 0.13681 0.10474 0.11336 0.08604 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 -0.02332 0.02695 0.03763 -0.05881 0.00801 2 1PX -0.20302 0.22862 0.12248 0.10158 -0.11271 3 1PY 0.01519 0.07471 0.17684 -0.02859 0.30330 4 1PZ -0.07570 0.13370 0.05221 0.03698 0.10510 5 2 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0.02287 0.00838 -0.00145 45 1D-1 0.03561 -0.00642 0.02981 -0.00828 -0.01528 46 1D+2 -0.04121 0.00033 0.02528 0.00630 -0.00606 47 1D-2 0.03917 0.00125 0.06340 0.01592 -0.05733 48 16 O 1S -0.16458 0.02511 0.01460 -0.00386 0.05784 49 1PX 0.19821 0.01109 0.20883 0.02436 -0.17643 50 1PY -0.20194 0.03691 0.17312 0.03480 -0.02625 51 1PZ 0.33168 -0.03084 0.28040 -0.05409 -0.05893 52 17 O 1S 0.08898 -0.02425 -0.14031 -0.00532 0.01100 53 1PX 0.13374 -0.03733 -0.13288 -0.00410 -0.10335 54 1PY 0.13576 0.01142 0.36543 0.06517 -0.26208 55 1PZ 0.40533 0.00893 0.15474 0.07319 -0.04534 56 18 H 1S 0.00422 -0.01014 -0.11658 0.35521 -0.13447 57 19 H 1S 0.08129 0.12170 -0.09427 0.22141 0.17232 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 0.00770 0.02965 0.00486 0.01692 -0.00621 2 1PX -0.10791 -0.27343 0.08995 -0.02537 0.01669 3 1PY -0.15889 -0.04001 0.02176 0.30216 -0.04338 4 1PZ 0.29497 -0.12311 -0.25728 0.06157 0.02583 5 2 C 1S -0.04255 0.00914 0.00406 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8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.821415 Mulliken charges: 1 1 C -0.055095 2 C -0.259802 3 C 0.204524 4 C -0.142571 5 C -0.069768 6 C -0.221148 7 H 0.176693 8 H 0.141272 9 H 0.160587 10 C -0.543476 11 C -0.089120 12 H 0.143321 13 H 0.154487 14 H 0.147592 15 S 1.198156 16 O -0.638809 17 O -0.633191 18 H 0.147765 19 H 0.178585 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.086177 2 C -0.099215 3 C 0.204524 4 C -0.142571 5 C 0.073553 6 C -0.066661 10 C -0.188199 11 C 0.206237 15 S 1.198156 16 O -0.638809 17 O -0.633191 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8206 Y= 0.5584 Z= -0.3802 Tot= 2.9004 N-N= 3.373166519232D+02 E-N=-6.031500954648D+02 KE=-3.430472376793D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168734 -0.903633 2 O -1.101676 -1.079850 3 O -1.080559 -0.893060 4 O -1.018450 -1.014047 5 O -0.992433 -1.003332 6 O -0.905683 -0.908851 7 O -0.848908 -0.859794 8 O -0.775896 -0.777238 9 O -0.747679 -0.660452 10 O -0.716776 -0.679373 11 O -0.636858 -0.621374 12 O -0.613533 -0.578995 13 O -0.593756 -0.609627 14 O -0.561413 -0.453694 15 O -0.544897 -0.420817 16 O -0.540172 -0.425705 17 O -0.531518 -0.525534 18 O -0.518623 -0.427107 19 O -0.513120 -0.530803 20 O -0.496814 -0.469507 21 O -0.481655 -0.445770 22 O -0.457807 -0.442639 23 O -0.443671 -0.332513 24 O -0.436216 -0.436628 25 O -0.427614 -0.277543 26 O -0.401411 -0.384022 27 O -0.380387 -0.366192 28 O -0.343875 -0.288719 29 O -0.312834 -0.335542 30 V -0.038823 -0.289049 31 V -0.013120 -0.178003 32 V 0.022820 -0.163636 33 V 0.030635 -0.238909 34 V 0.040734 -0.195651 35 V 0.088662 -0.205858 36 V 0.100917 -0.068902 37 V 0.138643 -0.214489 38 V 0.140114 -0.210250 39 V 0.156066 -0.225793 40 V 0.165490 -0.197082 41 V 0.179583 -0.216216 42 V 0.185501 -0.207822 43 V 0.189861 -0.214365 44 V 0.203147 -0.217396 45 V 0.205688 -0.239005 46 V 0.209840 -0.244589 47 V 0.210874 -0.255879 48 V 0.212360 -0.238425 49 V 0.219694 -0.221972 50 V 0.221229 -0.212581 51 V 0.222686 -0.224492 52 V 0.234456 -0.256056 53 V 0.279214 -0.063815 54 V 0.288615 -0.119637 55 V 0.294510 -0.095718 56 V 0.299854 -0.102749 57 V 0.331060 -0.035809 Total kinetic energy from orbitals=-3.430472376793D+01 1|1| IMPERIAL COLLEGE-CHWS-270|FTS|RPM6|ZDO|C8H8O2S1|AS6115|22-Feb-201 8|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=gri d=ultrafine pop=full gfprint||exo ts opt||0,1|C,-2.7381540938,-1.09301 91466,-0.4758587697|C,-1.5929268758,-1.5418072734,0.0907630832|C,-0.59 56749944,-0.6223130594,0.6337563405|C,-0.8711709956,0.8072724616,0.532 9015582|C,-2.1088184414,1.225717794,-0.1159154665|C,-3.0049003278,0.32 59131658,-0.5862117643|H,0.8517455222,-2.1476292739,1.0798638308|H,-3. 4894270481,-1.7806940255,-0.8646324184|H,-1.3831645357,-2.6070559395,0 .1786333186|C,0.6123458071,-1.0918422922,1.0834462867|C,0.0735308796,1 .7331832832,0.8915295844|H,-2.28725729,2.2986195633,-0.1967544092|H,-3 .9364513294,0.6343568064,-1.0553603131|H,0.8942589964,1.5304613787,1.5 698960465|S,1.9810350276,-0.2021110193,-0.60561845|O,1.480331357,1.160 5569848,-0.5257305095|O,3.2430808698,-0.7167193862,-0.1798888233|H,-0. 017344719,2.7805702259,0.6282784537|H,1.2375521912,-0.5426742477,1.779 8104214||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0037278|RMSD=4.447e- 009|RMSF=4.956e-006|Dipole=-1.1055603,0.2425483,-0.1449364|PG=C01 [X(C 8H8O2S1)]||@ ALL MY ATTEMPTS TO ADAPT THE THEORETICAL FOUNDATIONS OF PHYSICS TO THESE NEW NOTIONS FAILED COMPLETELY. IT WAS AS IF THE GROUND HAD BEEN PULLED OUT FROM UNDER ONE WITH NO FIRM FOUNDATION TO BE SEEN ANYWHERE, UPON WHICH ONE COULD HAVE BUILT. -- A.EINSTEIN Job cpu time: 0 days 0 hours 0 minutes 12.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 22 12:48:47 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\as6115\Year 3\Y3 transition structures\3\exo ts opt.chk" ---------- exo ts opt ---------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.7381540938,-1.0930191466,-0.4758587697 C,0,-1.5929268758,-1.5418072734,0.0907630832 C,0,-0.5956749944,-0.6223130594,0.6337563405 C,0,-0.8711709956,0.8072724616,0.5329015582 C,0,-2.1088184414,1.225717794,-0.1159154665 C,0,-3.0049003278,0.3259131658,-0.5862117643 H,0,0.8517455222,-2.1476292739,1.0798638308 H,0,-3.4894270481,-1.7806940255,-0.8646324184 H,0,-1.3831645357,-2.6070559395,0.1786333186 C,0,0.6123458071,-1.0918422922,1.0834462867 C,0,0.0735308796,1.7331832832,0.8915295844 H,0,-2.28725729,2.2986195633,-0.1967544092 H,0,-3.9364513294,0.6343568064,-1.0553603131 H,0,0.8942589964,1.5304613787,1.5698960465 S,0,1.9810350276,-0.2021110193,-0.60561845 O,0,1.480331357,1.1605569848,-0.5257305095 O,0,3.2430808698,-0.7167193862,-0.1798888233 H,0,-0.017344719,2.7805702259,0.6282784537 H,0,1.2375521912,-0.5426742477,1.7798104214 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3543 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.448 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0902 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4611 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0893 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4594 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3719 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4587 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3705 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3542 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0906 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0877 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0826 calculate D2E/DX2 analytically ! ! R14 R(10,19) 1.0851 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0839 calculate D2E/DX2 analytically ! ! R16 R(11,16) 2.0774 calculate D2E/DX2 analytically ! ! R17 R(11,18) 1.0838 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.4539 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.4279 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8243 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.5295 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.6461 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6094 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.3785 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 117.0024 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.5123 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.4943 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.6114 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.1584 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 120.9028 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.4922 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6885 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 116.9992 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.3092 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.1829 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.9394 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.8776 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 121.8316 calculate D2E/DX2 analytically ! ! A20 A(3,10,19) 122.992 calculate D2E/DX2 analytically ! ! A21 A(7,10,19) 111.6099 calculate D2E/DX2 analytically ! ! A22 A(4,11,14) 124.0099 calculate D2E/DX2 analytically ! ! A23 A(4,11,16) 95.8569 calculate D2E/DX2 analytically ! ! A24 A(4,11,18) 122.1094 calculate D2E/DX2 analytically ! ! A25 A(14,11,16) 82.1058 calculate D2E/DX2 analytically ! ! A26 A(14,11,18) 113.3444 calculate D2E/DX2 analytically ! ! A27 A(16,11,18) 99.0594 calculate D2E/DX2 analytically ! ! A28 A(16,15,17) 128.7391 calculate D2E/DX2 analytically ! ! A29 A(11,16,15) 121.9402 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 1.1537 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.9857 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -178.8965 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.0645 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.2784 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 179.6101 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.7699 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -0.3416 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.574 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -173.5925 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -179.4548 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 7.5266 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.8093 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -173.1775 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 172.1264 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -0.2419 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) -1.9259 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,19) -158.8288 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) -174.6536 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,19) 28.4435 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 1.6949 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) -178.9448 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) 174.0957 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,12) -6.544 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,14) -22.5961 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,16) 61.8179 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,18) 166.3688 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,14) 165.2134 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,16) -110.3726 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,18) -5.8217 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -1.1712 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) 178.9448 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) 179.4959 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) -0.388 calculate D2E/DX2 analytically ! ! D35 D(4,11,16,15) -56.6442 calculate D2E/DX2 analytically ! ! D36 D(14,11,16,15) 66.9582 calculate D2E/DX2 analytically ! ! D37 D(18,11,16,15) 179.4774 calculate D2E/DX2 analytically ! ! D38 D(17,15,16,11) -104.2936 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 -2.738154 -1.093019 -0.475859 2 6 0 -1.592927 -1.541807 0.090763 3 6 0 -0.595675 -0.622313 0.633756 4 6 0 -0.871171 0.807272 0.532902 5 6 0 -2.108818 1.225718 -0.115915 6 6 0 -3.004900 0.325913 -0.586212 7 1 0 0.851746 -2.147629 1.079864 8 1 0 -3.489427 -1.780694 -0.864632 9 1 0 -1.383165 -2.607056 0.178633 10 6 0 0.612346 -1.091842 1.083446 11 6 0 0.073531 1.733183 0.891530 12 1 0 -2.287257 2.298620 -0.196754 13 1 0 -3.936451 0.634357 -1.055360 14 1 0 0.894259 1.530461 1.569896 15 16 0 1.981035 -0.202111 -0.605618 16 8 0 1.480331 1.160557 -0.525731 17 8 0 3.243081 -0.716719 -0.179889 18 1 0 -0.017345 2.780570 0.628278 19 1 0 1.237552 -0.542674 1.779810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354259 0.000000 3 C 2.458257 1.461103 0.000000 4 C 2.848567 2.496917 1.459378 0.000000 5 C 2.429437 2.822774 2.503364 1.458709 0.000000 6 C 1.447999 2.437282 2.862136 2.457015 1.354175 7 H 4.052142 2.705876 2.149565 3.463965 4.644814 8 H 1.090162 2.136951 3.458441 3.937758 3.391927 9 H 2.134634 1.089255 2.183227 3.470631 3.911967 10 C 3.695576 2.459902 1.371858 2.471954 3.770184 11 C 4.214587 3.760834 2.462244 1.370542 2.456647 12 H 3.432844 3.913265 3.476068 2.182158 1.090639 13 H 2.180726 3.397263 3.948813 3.456649 2.138342 14 H 4.925666 4.220517 2.780413 2.171429 3.457355 15 S 4.804300 3.879811 2.889992 3.232671 4.359519 16 O 4.782961 4.138569 2.972009 2.602897 3.613058 17 O 6.000364 4.913348 3.925172 4.444962 5.693855 18 H 4.860722 4.631882 3.451682 2.152213 2.710287 19 H 4.604038 3.444236 2.163447 2.797115 4.233106 6 7 8 9 10 6 C 0.000000 7 H 4.875237 0.000000 8 H 2.179467 4.770900 0.000000 9 H 3.437633 2.453184 2.491509 0.000000 10 C 4.228742 1.082595 4.592828 2.663948 0.000000 11 C 3.693354 3.962549 5.303405 4.633342 2.882347 12 H 2.135008 5.590369 4.304889 5.002395 4.641319 13 H 1.087670 5.935104 2.463469 4.306828 5.314679 14 H 4.615537 3.710834 6.008942 4.923547 2.681900 15 S 5.013855 2.810905 5.699559 4.209115 2.349015 16 O 4.562630 3.730570 5.784835 4.784417 2.901060 17 O 6.347397 3.058262 6.850371 5.010395 2.942363 18 H 4.052878 5.024579 5.923620 5.576214 3.949591 19 H 4.934664 1.792945 5.556087 3.700486 1.085077 11 12 13 14 15 11 C 0.000000 12 H 2.660339 0.000000 13 H 4.591052 2.495359 0.000000 14 H 1.083915 3.719297 5.570524 0.000000 15 S 3.102481 4.963783 5.993212 2.985926 0.000000 16 O 2.077406 3.949448 5.467991 2.207252 1.453943 17 O 4.146807 6.298984 7.357822 3.691684 1.427875 18 H 1.083780 2.462815 4.774963 1.811198 3.796368 19 H 2.706200 4.940045 6.016137 2.111825 2.521710 16 17 18 19 16 O 0.000000 17 O 2.598280 0.000000 18 H 2.489822 4.849180 0.000000 19 H 2.876709 2.809423 3.734266 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.718749 -1.139528 -0.451113 2 6 0 -1.565627 -1.555281 0.124627 3 6 0 -0.584630 -0.606444 0.646331 4 6 0 -0.885358 0.815451 0.513804 5 6 0 -2.130371 1.197408 -0.143373 6 6 0 -3.010543 0.271660 -0.592903 7 1 0 0.889620 -2.095643 1.125393 8 1 0 -3.457860 -1.848858 -0.823965 9 1 0 -1.337061 -2.614436 0.236091 10 6 0 0.631612 -1.044429 1.105589 11 6 0 0.042937 1.765662 0.851080 12 1 0 -2.327752 2.264923 -0.247999 13 1 0 -3.947518 0.553071 -1.068204 14 1 0 0.867293 1.592640 1.533262 15 16 0 1.983935 -0.168575 -0.603788 16 8 0 1.459264 1.186486 -0.553978 17 8 0 3.254983 -0.651202 -0.167514 18 1 0 -0.066491 2.805149 0.564599 19 1 0 1.247202 -0.468914 1.789126 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0113765 0.6908591 0.5919456 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -5.137691317903 -2.153395870730 -0.852479878516 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 -2.958606916559 -2.939054632211 0.235510612937 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 -1.104790327163 -1.146012664273 1.221388153353 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -1.673083549341 1.540978560744 0.970949465487 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 -4.025817209282 2.262773466699 -0.270936100399 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 -5.689101556330 0.513363342848 -1.120425027944 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 1.681138058600 -3.960191420859 2.126684675376 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 -6.534409092994 -3.493834447075 -1.557068905683 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -2.526679191647 -4.940567527642 0.446147293502 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 1.193573164111 -1.973684948376 2.089260802062 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 0.081138885726 3.336617001750 1.608308401056 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 -4.398813327422 4.280083994991 -0.468650014501 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 -7.459727588610 1.045152906541 -2.018613596758 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 1.638946733916 3.009654072253 2.897445164569 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S15 Shell 15 SPD 6 bf 39 - 47 3.749094359808 -0.318560257201 -1.140994768267 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O16 Shell 16 SP 6 bf 48 - 51 2.757608709024 2.242132976380 -1.046866501418 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O17 Shell 17 SP 6 bf 52 - 55 6.151027245204 -1.230593197452 -0.316556490747 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 -0.125650330293 5.300962722551 1.066938210103 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 2.356870308141 -0.886119955672 3.380958834762 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3166519232 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: "\\icnas4.cc.ic.ac.uk\as6115\Year 3\Y3 transition structures\3\exo ts opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372778325703E-02 A.U. after 2 cycles NFock= 1 Conv=0.38D-09 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.22D-01 Max=4.71D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.14D-02 Max=7.46D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.85D-02 Max=2.65D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=8.45D-03 Max=6.23D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.60D-03 Max=1.94D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=4.96D-04 Max=3.79D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.57D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.50D-05 Max=4.42D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 59 RMS=1.14D-05 Max=1.01D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=2.59D-06 Max=2.21D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 23 RMS=5.79D-07 Max=3.80D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.03D-07 Max=7.18D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=1.87D-08 Max=1.56D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=3.87D-09 Max=3.47D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 108.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16873 -1.10168 -1.08056 -1.01845 -0.99243 Alpha occ. eigenvalues -- -0.90568 -0.84891 -0.77590 -0.74768 -0.71678 Alpha occ. eigenvalues -- -0.63686 -0.61353 -0.59376 -0.56141 -0.54490 Alpha occ. eigenvalues -- -0.54017 -0.53152 -0.51862 -0.51312 -0.49681 Alpha occ. eigenvalues -- -0.48165 -0.45781 -0.44367 -0.43622 -0.42761 Alpha occ. eigenvalues -- -0.40141 -0.38039 -0.34388 -0.31283 Alpha virt. eigenvalues -- -0.03882 -0.01312 0.02282 0.03064 0.04073 Alpha virt. eigenvalues -- 0.08866 0.10092 0.13864 0.14011 0.15607 Alpha virt. eigenvalues -- 0.16549 0.17958 0.18550 0.18986 0.20315 Alpha virt. eigenvalues -- 0.20569 0.20984 0.21087 0.21236 0.21969 Alpha virt. eigenvalues -- 0.22123 0.22269 0.23446 0.27921 0.28862 Alpha virt. eigenvalues -- 0.29451 0.29985 0.33106 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16873 -1.10168 -1.08056 -1.01845 -0.99243 1 1 C 1S 0.00815 0.29041 -0.16789 0.37551 -0.14887 2 1PX 0.00532 0.08267 -0.03733 0.01595 -0.09562 3 1PY 0.00230 0.06404 -0.03370 0.06206 0.10134 4 1PZ 0.00229 0.04143 -0.01940 0.00851 -0.04709 5 2 C 1S 0.02044 0.31354 -0.15229 0.15303 -0.36895 6 1PX 0.01011 -0.00934 0.02580 -0.16206 -0.04618 7 1PY 0.00878 0.11234 -0.04610 0.01501 -0.01341 8 1PZ 0.00328 -0.00476 0.01082 -0.07968 -0.02225 9 3 C 1S 0.06750 0.38694 -0.10598 -0.27089 -0.31984 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 -0.03435 0.01765 -0.06424 -0.00616 13 4 C 1S 0.04704 0.38666 -0.09376 -0.29623 0.27741 14 1PX 0.02075 -0.01403 0.05371 -0.17129 -0.05060 15 1PY -0.01161 -0.05883 0.02784 -0.02852 0.20613 16 1PZ 0.00198 -0.02347 0.01598 -0.07351 -0.03552 17 5 C 1S 0.01235 0.31334 -0.14635 0.12572 0.39194 18 1PX 0.00714 0.03504 0.00819 -0.14048 0.02506 19 1PY -0.00487 -0.10197 0.05335 -0.09071 0.00507 20 1PZ 0.00258 0.01688 0.00183 -0.06991 0.01298 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 0.03373 0.05443 -0.01882 -0.10067 -0.13834 26 8 H 1S 0.00148 0.08376 -0.05254 0.14490 -0.06083 27 9 H 1S 0.00777 0.09560 -0.04689 0.04020 -0.16973 28 10 C 1S 0.09249 0.17710 -0.02935 -0.29949 -0.30797 29 1PX 0.01508 -0.09345 0.01913 0.07318 0.10423 30 1PY 0.02791 0.04498 0.00930 -0.06395 0.01429 31 1PZ -0.02721 -0.03524 0.00458 0.01834 0.03988 32 11 C 1S 0.03904 0.20251 0.00424 -0.35200 0.29780 33 1PX 0.00704 -0.05692 0.03669 0.04906 -0.08985 34 1PY -0.02377 -0.08027 0.00041 0.08843 -0.01650 35 1PZ -0.00396 -0.02788 -0.00591 0.00473 -0.03659 36 12 H 1S 0.00348 0.09744 -0.04401 0.02713 0.18068 37 13 H 1S 0.00115 0.08087 -0.05037 0.13529 0.07828 38 14 H 1S 0.03051 0.07831 0.01719 -0.15477 0.09021 39 15 S 1S 0.62413 -0.03484 0.04119 0.03671 -0.00784 40 1PX 0.15321 -0.15557 -0.28717 0.00746 0.03910 41 1PY 0.12469 0.09535 0.32011 0.08976 0.01915 42 1PZ 0.11732 -0.01004 -0.05770 -0.04703 -0.01498 43 1D 0 -0.05505 0.00333 -0.01128 -0.01131 -0.00327 44 1D+1 0.02966 -0.01633 -0.02717 0.00320 0.00484 45 1D-1 -0.01114 0.00664 0.01362 0.00006 0.00207 46 1D+2 0.00546 -0.02478 -0.07262 -0.01774 0.00298 47 1D-2 -0.07479 0.00616 -0.00818 -0.01074 -0.00621 48 16 O 1S 0.40302 0.17223 0.59208 0.15136 0.03339 49 1PX 0.10522 -0.01917 0.04834 0.06496 -0.01665 50 1PY -0.21446 -0.04575 -0.17578 -0.05217 0.01446 51 1PZ 0.01634 0.01604 -0.00722 -0.04666 0.01550 52 17 O 1S 0.47652 -0.24402 -0.49701 -0.03440 0.04954 53 1PX -0.23622 0.07413 0.13657 0.01029 -0.00386 54 1PY 0.11708 -0.02569 -0.02514 0.01212 0.00986 55 1PZ -0.06831 0.03243 0.05104 -0.00947 -0.00913 56 18 H 1S 0.00919 0.06776 0.00092 -0.12347 0.14048 57 19 H 1S 0.05520 0.06382 -0.00560 -0.13605 -0.09490 6 7 8 9 10 O O O O O Eigenvalues -- -0.90568 -0.84891 -0.77590 -0.74768 -0.71678 1 1 C 1S 0.30818 0.26573 0.10561 0.14541 -0.19176 2 1PX 0.08556 -0.18384 -0.14761 -0.00134 0.05211 3 1PY -0.16064 0.08743 0.17028 -0.11662 0.12763 4 1PZ 0.04253 -0.09418 -0.07207 -0.00368 0.02523 5 2 C 1S 0.26833 -0.20911 -0.29716 -0.04864 0.12729 6 1PX -0.17807 -0.11895 -0.02564 -0.16423 0.19338 7 1PY -0.03351 -0.05227 0.20079 -0.04618 0.03842 8 1PZ -0.08746 -0.06514 -0.00814 -0.09061 0.09388 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 -0.10791 12 1PZ -0.06093 0.10571 0.00152 0.00068 -0.07645 13 4 C 1S 0.10516 -0.20156 0.22713 0.13987 -0.15582 14 1PX 0.14444 0.18321 0.10338 -0.08941 0.12488 15 1PY 0.13546 0.11249 -0.28260 0.08298 -0.06004 16 1PZ 0.06294 0.08343 0.06119 -0.03755 0.06835 17 5 C 1S -0.29640 -0.17197 -0.28256 0.08111 -0.10915 18 1PX 0.14320 -0.15736 0.06829 0.15535 -0.19428 19 1PY 0.05003 -0.02312 -0.18796 0.05888 -0.06537 20 1PZ 0.07047 -0.08486 0.03766 0.08280 -0.10093 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 -0.01927 -0.06664 -0.03096 0.02954 -0.03903 25 7 H 1S -0.14468 0.15788 -0.17706 0.06746 -0.15042 26 8 H 1S 0.15553 0.17754 0.05646 0.11268 -0.16631 27 9 H 1S 0.11189 -0.08052 -0.25494 -0.02143 0.06552 28 10 C 1S -0.32728 0.32720 -0.16772 0.10095 -0.24095 29 1PX 0.03949 0.09165 -0.07831 0.16433 -0.11442 30 1PY 0.00041 0.01057 0.15467 0.00905 0.03073 31 1PZ 0.01143 0.05288 -0.03179 0.01546 -0.11700 32 11 C 1S 0.37824 0.26298 -0.15397 -0.11639 0.20960 33 1PX -0.01653 0.09878 -0.03095 -0.14314 0.11432 34 1PY 0.00058 0.04045 -0.18318 -0.06415 0.09305 35 1PZ -0.00078 0.05377 0.00329 -0.01969 0.09787 36 12 H 1S -0.12272 -0.06708 -0.24895 0.04957 -0.06184 37 13 H 1S -0.12188 0.19839 0.04967 -0.12427 0.15277 38 14 H 1S 0.16105 0.18874 -0.07485 -0.11662 0.17108 39 15 S 1S -0.03712 0.01419 0.00795 0.41392 0.31698 40 1PX 0.04398 -0.04526 0.00498 -0.07479 -0.00701 41 1PY 0.01866 -0.04693 0.01637 -0.03753 -0.00531 42 1PZ -0.01788 0.06678 -0.02189 0.00017 -0.04347 43 1D 0 -0.00343 0.01119 -0.00360 0.00861 -0.00013 44 1D+1 0.00511 -0.00717 0.00103 -0.00661 -0.00163 45 1D-1 0.00400 0.00232 0.00041 -0.00336 0.00608 46 1D+2 0.00530 0.00477 0.00184 -0.00833 0.00241 47 1D-2 -0.00601 0.00887 -0.00420 0.00764 0.00220 48 16 O 1S 0.05050 -0.04618 -0.03670 -0.41144 -0.30346 49 1PX -0.03125 -0.04679 0.00922 0.08625 0.05600 50 1PY 0.03600 0.02007 -0.03590 -0.24658 -0.16210 51 1PZ 0.03224 0.06667 -0.02040 -0.03961 0.01664 52 17 O 1S 0.06762 -0.04545 0.00981 -0.41212 -0.29642 53 1PX 0.00663 -0.01564 0.00520 -0.19167 -0.15647 54 1PY 0.00847 -0.01254 0.00732 0.05158 0.06851 55 1PZ -0.00957 0.02528 -0.01154 -0.04636 -0.07750 56 18 H 1S 0.17367 0.12866 -0.17568 -0.08340 0.13064 57 19 H 1S -0.12880 0.21035 -0.07592 0.10791 -0.17717 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 -0.03268 -0.03112 -0.18268 -0.00426 -0.02844 2 1PX 0.27513 0.12697 0.10999 0.00954 -0.16908 3 1PY 0.18980 -0.27659 0.12774 -0.00342 -0.10032 4 1PZ 0.14156 0.06506 0.05647 0.09730 -0.02892 5 2 C 1S -0.00753 0.07970 0.17719 0.00424 0.00149 6 1PX -0.12527 -0.20478 0.06593 -0.09694 0.06563 7 1PY 0.25011 -0.18299 -0.20865 -0.02375 -0.07554 8 1PZ -0.05739 -0.09876 0.03371 0.08259 0.11039 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 0.05656 -0.06071 0.23564 0.05458 13 4 C 1S -0.09592 -0.01551 0.21243 0.01720 0.06751 14 1PX -0.11852 0.18830 0.11581 -0.07691 -0.14036 15 1PY -0.14139 -0.20251 0.13188 0.00400 -0.14859 16 1PZ -0.05577 0.10834 0.04904 0.23941 0.02314 17 5 C 1S -0.00205 0.07564 -0.17456 -0.00557 0.01402 18 1PX -0.00478 -0.25132 0.03361 -0.08446 0.05739 19 1PY -0.27969 0.06210 -0.22376 -0.04682 0.00832 20 1PZ -0.00071 -0.12403 0.01627 0.08631 0.08612 21 6 C 1S -0.04184 -0.02306 0.19246 0.01158 -0.01725 22 1PX 0.32493 0.00228 -0.13979 0.00300 -0.14045 23 1PY -0.04235 0.31659 0.03664 0.02904 0.02781 24 1PZ 0.16629 0.00452 -0.07112 0.09383 -0.02217 25 7 H 1S 0.07758 -0.20234 0.17716 0.01971 0.04168 26 8 H 1S -0.25361 0.03097 -0.21562 -0.02953 0.12424 27 9 H 1S -0.17876 0.11330 0.24417 0.01022 0.07233 28 10 C 1S 0.07090 -0.06153 0.02578 0.06327 -0.01150 29 1PX 0.25878 0.06940 0.28163 -0.06731 0.09027 30 1PY -0.00766 0.30592 -0.17539 0.00295 -0.04046 31 1PZ 0.12398 0.06832 0.11833 0.26250 0.15587 32 11 C 1S 0.05903 -0.05715 -0.02328 0.05254 -0.03551 33 1PX 0.23428 0.18034 -0.20859 -0.08213 0.13003 34 1PY 0.11900 -0.26779 -0.27718 0.01641 0.03434 35 1PZ 0.09851 0.13156 -0.08000 0.24780 0.06104 36 12 H 1S -0.17838 0.10808 -0.25045 -0.03102 0.00009 37 13 H 1S -0.25658 0.03838 0.20744 -0.01931 0.09044 38 14 H 1S 0.18783 0.15700 -0.12322 0.08736 0.08497 39 15 S 1S -0.00361 -0.03349 -0.02013 -0.07741 -0.01229 40 1PX -0.01563 -0.05018 -0.02916 0.20604 0.31405 41 1PY -0.03578 0.00324 -0.01831 0.30814 -0.12387 42 1PZ 0.10652 0.12519 0.02459 -0.27352 0.02473 43 1D 0 0.01297 0.00984 0.00221 -0.01956 0.00900 44 1D+1 -0.00110 -0.00387 0.00299 -0.01029 0.02040 45 1D-1 0.00620 0.01343 -0.00594 -0.00224 -0.00240 46 1D+2 0.00130 0.00340 -0.00630 -0.03317 0.04815 47 1D-2 0.00734 -0.00049 -0.00743 0.03785 0.02842 48 16 O 1S 0.01705 -0.02840 0.01985 -0.12515 0.22131 49 1PX -0.02628 -0.04994 -0.03855 0.42064 0.07961 50 1PY 0.04989 -0.03387 -0.02352 -0.08984 0.47028 51 1PZ 0.11509 0.14721 -0.01703 -0.27904 0.06449 52 17 O 1S -0.03601 0.03205 0.02087 0.06372 -0.31547 53 1PX -0.04660 0.01051 0.00252 0.27862 -0.38454 54 1PY -0.00607 -0.00707 -0.03695 0.20122 0.17805 55 1PZ 0.05933 0.09076 0.04090 -0.17356 -0.19015 56 18 H 1S 0.06891 -0.22919 -0.17240 -0.00518 -0.01021 57 19 H 1S 0.18724 0.13681 0.10474 0.11336 0.08604 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 -0.02332 0.02695 0.03763 -0.05881 0.00801 2 1PX -0.20302 0.22862 0.12248 0.10158 -0.11271 3 1PY 0.01519 0.07471 0.17684 -0.02859 0.30330 4 1PZ -0.07570 0.13370 0.05221 0.03698 0.10510 5 2 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0.02287 0.00838 -0.00145 45 1D-1 0.03561 -0.00642 0.02981 -0.00828 -0.01528 46 1D+2 -0.04121 0.00033 0.02528 0.00630 -0.00606 47 1D-2 0.03917 0.00125 0.06340 0.01592 -0.05733 48 16 O 1S -0.16458 0.02511 0.01460 -0.00386 0.05784 49 1PX 0.19821 0.01109 0.20883 0.02436 -0.17643 50 1PY -0.20194 0.03691 0.17312 0.03480 -0.02625 51 1PZ 0.33168 -0.03084 0.28040 -0.05409 -0.05893 52 17 O 1S 0.08898 -0.02425 -0.14031 -0.00532 0.01100 53 1PX 0.13374 -0.03733 -0.13288 -0.00410 -0.10335 54 1PY 0.13576 0.01142 0.36543 0.06517 -0.26208 55 1PZ 0.40533 0.00893 0.15474 0.07319 -0.04534 56 18 H 1S 0.00422 -0.01014 -0.11658 0.35521 -0.13447 57 19 H 1S 0.08129 0.12170 -0.09427 0.22141 0.17232 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 0.00770 0.02965 0.00486 0.01692 -0.00621 2 1PX -0.10791 -0.27343 0.08995 -0.02537 0.01669 3 1PY -0.15889 -0.04001 0.02176 0.30216 -0.04338 4 1PZ 0.29497 -0.12311 -0.25728 0.06157 0.02583 5 2 C 1S -0.04255 0.00914 0.00406 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8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.821415 Mulliken charges: 1 1 C -0.055095 2 C -0.259802 3 C 0.204524 4 C -0.142571 5 C -0.069768 6 C -0.221148 7 H 0.176693 8 H 0.141272 9 H 0.160587 10 C -0.543476 11 C -0.089120 12 H 0.143321 13 H 0.154487 14 H 0.147592 15 S 1.198156 16 O -0.638809 17 O -0.633191 18 H 0.147765 19 H 0.178585 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.086177 2 C -0.099215 3 C 0.204524 4 C -0.142571 5 C 0.073553 6 C -0.066661 10 C -0.188199 11 C 0.206237 15 S 1.198156 16 O -0.638809 17 O -0.633191 APT charges: 1 1 C 0.118611 2 C -0.407818 3 C 0.488963 4 C -0.430179 5 C 0.039201 6 C -0.439012 7 H 0.227718 8 H 0.172897 9 H 0.183926 10 C -0.885610 11 C 0.039430 12 H 0.161255 13 H 0.201006 14 H 0.129416 15 S 1.399860 16 O -0.536314 17 O -0.835925 18 H 0.185734 19 H 0.186822 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.291509 2 C -0.223892 3 C 0.488963 4 C -0.430179 5 C 0.200456 6 C -0.238006 10 C -0.471070 11 C 0.354580 15 S 1.399860 16 O -0.536314 17 O -0.835925 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8206 Y= 0.5584 Z= -0.3802 Tot= 2.9004 N-N= 3.373166519232D+02 E-N=-6.031500954663D+02 KE=-3.430472376711D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168734 -0.903633 2 O -1.101676 -1.079850 3 O -1.080559 -0.893060 4 O -1.018450 -1.014047 5 O -0.992433 -1.003332 6 O -0.905683 -0.908851 7 O -0.848908 -0.859794 8 O -0.775896 -0.777238 9 O -0.747679 -0.660452 10 O -0.716776 -0.679373 11 O -0.636858 -0.621374 12 O -0.613533 -0.578995 13 O -0.593756 -0.609627 14 O -0.561413 -0.453694 15 O -0.544897 -0.420817 16 O -0.540172 -0.425705 17 O -0.531518 -0.525534 18 O -0.518623 -0.427107 19 O -0.513120 -0.530803 20 O -0.496814 -0.469507 21 O -0.481655 -0.445770 22 O -0.457807 -0.442639 23 O -0.443671 -0.332513 24 O -0.436216 -0.436628 25 O -0.427614 -0.277543 26 O -0.401411 -0.384022 27 O -0.380387 -0.366192 28 O -0.343875 -0.288719 29 O -0.312834 -0.335542 30 V -0.038823 -0.289049 31 V -0.013120 -0.178003 32 V 0.022820 -0.163636 33 V 0.030635 -0.238909 34 V 0.040734 -0.195651 35 V 0.088662 -0.205858 36 V 0.100917 -0.068902 37 V 0.138643 -0.214489 38 V 0.140114 -0.210250 39 V 0.156066 -0.225793 40 V 0.165490 -0.197082 41 V 0.179583 -0.216216 42 V 0.185501 -0.207822 43 V 0.189861 -0.214365 44 V 0.203147 -0.217396 45 V 0.205688 -0.239005 46 V 0.209840 -0.244589 47 V 0.210874 -0.255879 48 V 0.212360 -0.238425 49 V 0.219694 -0.221972 50 V 0.221229 -0.212581 51 V 0.222686 -0.224492 52 V 0.234456 -0.256056 53 V 0.279214 -0.063815 54 V 0.288615 -0.119637 55 V 0.294510 -0.095718 56 V 0.299854 -0.102749 57 V 0.331060 -0.035809 Total kinetic energy from orbitals=-3.430472376711D+01 Exact polarizability: 159.978 -11.122 117.254 17.450 0.062 47.191 Approx polarizability: 127.269 -14.941 106.598 18.808 -1.834 37.928 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -351.7831 -1.4263 -0.4312 -0.1238 0.3558 0.5385 Low frequencies --- 1.3218 66.1131 96.0157 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 69.2711869 37.4151305 41.2725443 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 -- -351.7831 66.1131 96.0157 Red. masses -- 7.2556 7.5121 5.8483 Frc consts -- 0.5290 0.0193 0.0318 IR Inten -- 33.3697 3.0373 0.9187 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.01 -0.11 0.05 0.03 -0.22 -0.02 0.22 2 6 0.02 0.02 0.02 -0.04 0.01 -0.14 -0.18 -0.04 0.12 3 6 0.00 0.02 -0.06 -0.01 -0.03 -0.12 -0.06 -0.05 -0.09 4 6 0.02 -0.06 -0.06 -0.01 -0.01 -0.03 -0.02 -0.04 -0.13 5 6 0.05 -0.01 0.01 -0.10 0.03 0.16 0.01 -0.03 -0.17 6 6 0.01 -0.01 0.02 -0.16 0.06 0.21 -0.11 -0.02 0.03 7 1 0.14 0.06 -0.26 -0.04 -0.07 -0.18 -0.06 -0.07 -0.18 8 1 0.00 0.00 0.03 -0.14 0.08 0.04 -0.34 -0.01 0.43 9 1 0.00 0.02 0.03 0.00 0.01 -0.29 -0.24 -0.04 0.21 10 6 0.20 0.08 -0.27 -0.02 -0.07 -0.13 -0.04 -0.07 -0.15 11 6 0.31 -0.10 -0.29 0.03 -0.04 -0.10 -0.04 -0.05 -0.03 12 1 0.05 -0.01 0.02 -0.12 0.04 0.27 0.11 -0.03 -0.33 13 1 0.00 0.03 0.05 -0.23 0.09 0.38 -0.11 0.00 0.04 14 1 -0.02 -0.04 0.14 0.12 -0.06 -0.21 -0.12 -0.07 0.06 15 16 -0.12 -0.04 0.11 0.13 -0.06 0.00 0.13 0.10 0.00 16 8 -0.23 0.06 0.24 -0.04 -0.11 -0.24 0.18 0.11 0.17 17 8 -0.02 0.05 0.02 0.12 0.22 0.34 0.09 -0.04 -0.03 18 1 0.39 -0.14 -0.47 0.01 -0.03 -0.07 -0.01 -0.05 -0.02 19 1 -0.04 -0.06 0.07 -0.03 -0.11 -0.08 -0.01 -0.09 -0.17 4 5 6 A A A Frequencies -- 107.7863 158.3606 218.3089 Red. masses -- 4.9989 13.1318 5.5492 Frc consts -- 0.0342 0.1940 0.1558 IR Inten -- 3.9392 6.9541 38.8485 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.05 0.04 0.05 -0.05 0.08 0.02 -0.01 0.06 2 6 -0.13 -0.02 0.16 0.07 -0.05 0.03 0.03 0.05 0.09 3 6 -0.03 -0.08 0.08 0.10 -0.04 -0.05 0.05 0.10 -0.06 4 6 0.06 -0.06 0.06 0.11 -0.03 -0.01 -0.09 0.09 0.07 5 6 0.17 0.01 -0.11 0.11 -0.04 -0.02 -0.06 0.03 -0.03 6 6 0.14 0.07 -0.16 0.09 -0.05 0.04 0.03 -0.02 -0.10 7 1 -0.07 -0.15 -0.02 0.16 -0.04 -0.20 0.17 0.13 -0.37 8 1 -0.11 0.09 0.08 0.00 -0.05 0.16 0.01 -0.05 0.16 9 1 -0.27 -0.04 0.32 0.07 -0.05 0.05 0.03 0.06 0.21 10 6 -0.03 -0.14 0.02 0.11 -0.04 -0.13 0.18 0.13 -0.32 11 6 0.07 -0.10 0.12 0.07 -0.03 0.05 -0.18 0.11 0.22 12 1 0.29 0.02 -0.22 0.12 -0.04 -0.06 -0.09 0.02 -0.07 13 1 0.24 0.12 -0.33 0.08 -0.04 0.04 0.08 -0.08 -0.25 14 1 0.06 -0.16 0.12 0.11 -0.06 0.00 -0.12 0.06 0.13 15 16 -0.03 0.01 -0.06 -0.11 0.14 -0.18 0.01 -0.13 -0.06 16 8 -0.16 -0.04 -0.10 0.12 0.22 -0.12 -0.04 -0.13 0.09 17 8 0.03 0.25 0.04 -0.47 -0.23 0.49 0.04 0.00 0.08 18 1 0.11 -0.09 0.17 0.04 -0.01 0.13 -0.22 0.13 0.33 19 1 0.06 -0.17 -0.05 0.17 -0.08 -0.15 0.15 0.08 -0.22 7 8 9 A A A Frequencies -- 239.2876 291.8214 304.0118 Red. masses -- 3.7029 10.5490 10.8843 Frc consts -- 0.1249 0.5293 0.5927 IR Inten -- 8.2960 42.1473 109.5378 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 -0.15 -0.03 0.01 0.06 0.01 0.02 0.01 2 6 -0.12 0.00 0.18 0.00 0.00 0.01 0.04 0.02 -0.05 3 6 -0.09 0.00 0.13 0.05 -0.02 -0.06 -0.01 0.03 0.03 4 6 -0.08 -0.01 0.12 0.01 -0.02 0.06 -0.04 0.01 -0.02 5 6 -0.12 -0.01 0.19 0.03 0.00 0.01 0.01 0.03 -0.07 6 6 0.03 -0.01 -0.12 0.05 0.02 -0.06 -0.04 0.02 0.04 7 1 0.00 0.00 -0.16 0.11 -0.08 -0.43 0.03 0.15 0.34 8 1 0.13 -0.01 -0.33 -0.10 0.02 0.19 0.02 0.02 0.00 9 1 -0.22 0.00 0.38 -0.04 0.00 0.04 0.10 0.03 -0.16 10 6 0.00 0.00 -0.08 0.09 -0.06 -0.19 -0.05 0.12 0.18 11 6 0.03 -0.02 -0.14 -0.07 0.05 0.06 0.05 -0.07 0.01 12 1 -0.24 -0.01 0.42 0.07 0.00 -0.03 0.05 0.03 -0.16 13 1 0.10 0.00 -0.25 0.12 0.03 -0.18 -0.08 0.00 0.11 14 1 0.06 0.05 -0.14 0.05 0.10 -0.09 -0.14 -0.14 0.24 15 16 0.08 0.04 -0.04 0.08 0.16 0.30 0.25 0.13 -0.20 16 8 0.05 0.03 -0.01 -0.26 0.00 -0.39 -0.47 -0.19 0.20 17 8 0.02 -0.06 0.03 0.00 -0.31 -0.11 -0.01 -0.22 0.09 18 1 0.06 -0.05 -0.28 -0.23 0.06 0.18 0.19 -0.07 -0.04 19 1 0.06 -0.04 -0.11 0.02 -0.23 0.03 -0.02 0.30 -0.02 10 11 12 A A A Frequencies -- 348.0502 419.6492 436.5635 Red. masses -- 2.7380 2.6537 2.5805 Frc consts -- 0.1954 0.2753 0.2898 IR Inten -- 15.6232 4.4570 8.3237 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 -0.01 0.07 -0.09 -0.06 -0.08 -0.05 0.15 2 6 -0.03 -0.03 0.00 0.03 0.04 0.07 0.08 0.02 -0.13 3 6 -0.05 -0.01 -0.04 -0.06 0.15 0.03 -0.03 0.07 -0.01 4 6 -0.06 -0.02 -0.02 0.00 0.15 -0.06 -0.08 0.07 0.14 5 6 -0.04 0.01 0.00 -0.04 0.01 -0.08 -0.06 -0.01 0.05 6 6 -0.02 -0.01 -0.03 -0.03 -0.10 0.08 0.07 -0.05 -0.13 7 1 0.21 0.29 0.20 -0.34 -0.14 -0.22 -0.13 -0.04 -0.13 8 1 -0.04 0.00 0.00 0.20 -0.14 -0.22 -0.21 -0.07 0.48 9 1 -0.04 -0.03 0.03 0.12 0.06 0.14 0.23 0.04 -0.29 10 6 0.03 0.24 0.01 -0.11 -0.08 -0.06 -0.08 -0.03 0.02 11 6 0.10 -0.21 0.11 0.13 -0.01 0.09 0.09 -0.01 -0.03 12 1 -0.05 0.01 0.03 -0.13 -0.02 -0.16 -0.08 -0.02 -0.02 13 1 -0.01 -0.01 -0.05 -0.14 -0.16 0.24 0.24 -0.07 -0.47 14 1 0.06 -0.48 0.10 0.04 -0.28 0.13 0.11 -0.07 -0.06 15 16 0.00 -0.01 0.02 0.00 0.01 0.01 0.01 0.00 -0.01 16 8 0.05 0.04 -0.10 -0.01 0.00 -0.03 0.02 0.01 0.00 17 8 0.01 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.01 0.00 18 1 0.29 -0.14 0.30 0.36 0.04 0.22 0.20 -0.02 -0.09 19 1 -0.14 0.46 0.00 0.06 -0.31 -0.04 -0.08 -0.15 0.11 13 14 15 A A A Frequencies -- 448.2753 489.4007 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 0.00 0.02 -0.02 0.12 0.16 0.08 -0.25 -0.04 -0.13 2 6 0.02 0.02 -0.06 0.13 0.14 0.06 -0.12 0.33 -0.05 3 6 -0.09 -0.02 0.22 0.18 0.02 0.08 0.15 0.05 0.05 4 6 -0.10 -0.03 0.19 -0.15 -0.07 -0.10 0.16 0.02 0.06 5 6 0.07 -0.02 -0.14 -0.18 0.06 -0.07 0.03 -0.35 0.02 6 6 -0.07 0.01 0.08 -0.17 0.08 -0.11 -0.24 -0.08 -0.12 7 1 0.14 0.05 -0.26 -0.03 -0.20 -0.05 0.13 0.00 0.11 8 1 0.11 0.02 -0.24 0.18 0.03 0.17 -0.10 -0.22 -0.05 9 1 0.16 0.01 -0.39 0.03 0.11 0.03 -0.13 0.31 0.00 10 6 0.05 0.04 -0.07 0.14 -0.15 0.09 0.15 0.00 0.09 11 6 -0.03 -0.03 -0.02 -0.08 -0.20 -0.04 0.12 0.08 0.09 12 1 0.30 -0.01 -0.52 -0.11 0.08 0.03 0.01 -0.33 0.05 13 1 -0.08 0.03 0.12 -0.18 -0.08 -0.14 -0.18 0.17 -0.07 14 1 -0.07 0.08 0.05 -0.15 -0.41 0.00 0.14 0.10 0.08 15 16 0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 16 8 0.04 0.02 -0.04 0.02 0.02 -0.01 0.00 0.01 -0.01 17 8 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 18 1 0.05 -0.09 -0.29 0.11 -0.16 0.07 0.07 0.09 0.12 19 1 0.05 -0.02 -0.01 0.28 -0.36 0.13 0.15 -0.01 0.10 16 17 18 A A A Frequencies -- 707.5668 712.6977 747.5131 Red. masses -- 1.4231 1.7249 1.1258 Frc consts -- 0.4198 0.5162 0.3706 IR Inten -- 21.3507 0.7180 7.5477 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.02 -0.03 0.00 0.05 0.00 0.00 0.01 2 6 0.01 0.00 -0.03 0.00 -0.01 0.00 0.00 0.01 0.01 3 6 -0.05 -0.01 0.10 -0.07 -0.01 0.16 0.03 0.00 -0.05 4 6 0.05 -0.01 -0.11 0.07 0.00 -0.13 -0.02 0.01 0.05 5 6 0.01 0.00 0.02 -0.02 0.00 0.03 -0.01 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 0.05 0.02 -0.14 -0.10 -0.02 0.15 -0.28 -0.09 0.62 8 1 -0.08 0.01 0.14 0.06 0.01 -0.12 0.05 0.00 -0.09 9 1 0.05 -0.01 -0.12 0.23 -0.01 -0.49 0.04 0.01 -0.08 10 6 0.01 0.01 -0.01 0.02 0.01 -0.05 0.00 -0.04 -0.04 11 6 -0.03 0.02 0.07 0.01 0.01 -0.02 0.00 0.00 0.01 12 1 -0.17 0.00 0.37 -0.04 0.00 0.09 0.05 0.00 -0.10 13 1 -0.02 0.01 0.08 0.10 0.00 -0.21 0.05 -0.01 -0.10 14 1 -0.40 0.08 0.52 0.20 -0.09 -0.27 -0.13 0.04 0.18 15 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 16 8 0.01 0.00 -0.03 -0.01 -0.01 0.02 0.00 0.01 -0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.31 -0.08 -0.43 -0.23 0.11 0.45 0.15 -0.05 -0.24 19 1 0.02 -0.03 0.01 0.23 0.07 -0.29 0.29 0.19 -0.47 19 20 21 A A A Frequencies -- 813.7911 822.3799 855.4526 Red. masses -- 1.2855 5.2305 2.8849 Frc consts -- 0.5016 2.0842 1.2439 IR Inten -- 51.6953 5.3852 28.6729 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 0.03 -0.21 -0.22 -0.12 0.04 0.04 0.02 2 6 -0.04 0.01 0.05 -0.09 0.19 -0.07 0.06 0.14 0.04 3 6 0.03 0.00 -0.05 0.09 0.04 0.07 -0.07 0.11 -0.04 4 6 0.01 0.00 -0.05 -0.11 -0.02 -0.04 -0.01 -0.13 -0.02 5 6 -0.03 0.02 0.06 0.03 0.22 -0.01 0.11 -0.10 0.05 6 6 0.00 -0.01 0.07 0.29 -0.09 0.12 0.05 -0.01 0.02 7 1 0.11 0.01 -0.15 -0.04 -0.06 0.08 -0.56 -0.04 0.05 8 1 0.21 0.00 -0.47 -0.33 -0.12 0.01 0.12 -0.05 0.04 9 1 0.11 0.01 -0.21 0.00 0.21 0.10 0.17 0.16 0.04 10 6 0.01 -0.01 0.03 0.14 -0.01 0.06 -0.11 0.09 -0.04 11 6 -0.02 0.01 0.01 -0.11 -0.10 -0.07 -0.07 -0.12 -0.01 12 1 0.14 0.01 -0.29 -0.14 0.17 0.01 0.18 -0.08 0.14 13 1 0.30 0.00 -0.53 0.19 0.03 0.31 0.08 0.11 0.05 14 1 -0.15 -0.02 0.17 -0.09 -0.25 -0.12 -0.13 0.14 0.11 15 16 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.04 -0.03 16 8 0.00 0.01 -0.01 0.00 0.00 0.01 -0.03 0.12 -0.03 17 8 0.01 0.00 0.00 0.00 0.00 0.00 0.07 -0.04 0.02 18 1 0.09 -0.01 -0.08 -0.08 -0.06 0.07 -0.50 -0.13 0.03 19 1 -0.15 -0.08 0.24 0.34 -0.16 -0.01 -0.10 -0.18 0.15 22 23 24 A A A Frequencies -- 893.3384 897.8424 945.4782 Red. masses -- 4.4578 1.6001 1.5382 Frc consts -- 2.0961 0.7600 0.8101 IR Inten -- 84.3414 16.2885 6.3010 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 0.00 0.03 0.00 -0.07 0.03 0.02 -0.01 2 6 0.06 0.12 -0.03 0.04 -0.04 -0.11 0.02 0.10 0.03 3 6 -0.02 0.05 0.00 -0.04 -0.01 0.08 -0.03 -0.02 0.02 4 6 0.04 -0.06 -0.05 0.03 0.00 -0.06 -0.02 0.00 -0.01 5 6 0.06 -0.09 0.07 -0.04 0.00 0.07 0.03 -0.04 0.05 6 6 0.01 0.00 0.07 -0.04 0.00 0.06 0.04 -0.02 0.00 7 1 -0.03 0.09 -0.35 -0.10 -0.02 0.02 0.42 0.05 0.18 8 1 0.08 -0.06 0.08 -0.20 0.03 0.33 0.02 -0.06 0.18 9 1 -0.03 0.13 0.33 -0.31 -0.04 0.53 0.08 0.09 -0.02 10 6 -0.10 0.08 -0.04 0.02 0.01 0.00 -0.05 -0.11 -0.05 11 6 -0.06 -0.11 -0.02 0.00 0.03 0.00 -0.06 0.04 -0.06 12 1 0.25 -0.07 -0.09 0.22 0.00 -0.42 0.10 -0.04 -0.12 13 1 0.21 0.10 -0.26 0.16 0.01 -0.32 0.01 0.03 0.11 14 1 0.05 -0.10 -0.16 -0.08 -0.04 0.08 -0.17 -0.38 0.02 15 16 0.01 0.09 0.05 0.00 -0.02 -0.01 0.00 -0.01 0.00 16 8 0.10 -0.29 0.03 -0.02 0.05 -0.01 -0.01 0.02 0.00 17 8 -0.19 0.09 -0.06 0.04 -0.02 0.01 0.01 -0.01 0.00 18 1 0.05 -0.17 -0.30 0.03 0.06 0.10 0.23 0.12 0.20 19 1 0.14 0.12 -0.31 0.15 -0.07 -0.06 -0.46 0.40 -0.05 25 26 27 A A A Frequencies -- 955.6366 962.5815 985.6938 Red. masses -- 1.5446 1.5123 1.6817 Frc consts -- 0.8311 0.8256 0.9627 IR Inten -- 3.0118 1.4696 3.7767 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.01 -0.03 0.02 0.07 0.07 0.00 -0.14 2 6 0.04 0.08 -0.03 0.03 -0.02 -0.07 -0.05 -0.01 0.09 3 6 -0.03 -0.01 0.03 0.00 0.00 0.01 0.01 0.00 -0.02 4 6 0.03 -0.01 -0.01 -0.03 0.01 0.04 -0.01 0.00 0.02 5 6 -0.03 0.08 -0.07 0.09 -0.04 -0.10 0.04 -0.01 -0.07 6 6 -0.03 -0.02 0.05 -0.02 0.00 0.07 -0.06 0.00 0.12 7 1 0.31 0.04 0.12 -0.04 -0.01 0.00 -0.06 -0.01 0.02 8 1 0.10 -0.11 -0.01 0.15 0.04 -0.34 -0.30 0.01 0.57 9 1 -0.04 0.08 0.23 -0.20 -0.02 0.32 0.18 -0.01 -0.38 10 6 -0.02 -0.08 -0.03 0.00 0.01 0.00 0.01 0.01 0.00 11 6 0.06 -0.06 0.07 -0.04 0.04 -0.05 -0.01 0.01 -0.01 12 1 -0.21 0.06 0.16 -0.23 -0.03 0.55 -0.13 -0.01 0.27 13 1 0.10 -0.15 -0.28 0.18 0.08 -0.28 0.23 0.02 -0.43 14 1 0.21 0.45 -0.03 -0.08 -0.31 -0.06 -0.01 -0.05 -0.02 15 16 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 16 8 -0.01 0.02 0.00 -0.01 0.02 0.00 0.00 -0.01 0.00 17 8 0.01 -0.01 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 18 1 -0.34 -0.14 -0.21 0.20 0.10 0.17 0.04 0.01 0.01 19 1 -0.26 0.27 -0.07 0.07 -0.01 -0.05 -0.01 -0.05 0.07 28 29 30 A A A Frequencies -- 1040.5412 1058.0270 1106.3713 Red. masses -- 1.3833 1.2668 1.7929 Frc consts -- 0.8824 0.8355 1.2930 IR Inten -- 122.4913 19.8804 4.0106 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.04 0.16 0.02 2 6 0.01 -0.01 -0.02 0.00 0.00 0.00 -0.03 0.06 -0.01 3 6 -0.02 0.00 0.04 0.00 0.00 -0.01 -0.01 -0.04 -0.01 4 6 0.00 0.00 0.00 -0.01 0.00 0.04 -0.02 0.03 -0.01 5 6 -0.01 0.01 -0.01 -0.01 0.02 -0.01 -0.01 -0.06 0.00 6 6 0.00 -0.01 0.00 -0.01 0.00 0.00 0.10 -0.13 0.05 7 1 -0.31 -0.08 0.54 0.11 0.02 -0.13 -0.05 0.00 -0.05 8 1 -0.01 0.02 -0.03 0.00 -0.01 0.00 -0.07 0.29 -0.03 9 1 -0.07 -0.02 0.07 0.01 0.00 0.01 -0.53 -0.07 -0.28 10 6 0.08 0.01 -0.09 -0.02 -0.01 0.03 0.00 0.02 0.01 11 6 0.01 0.02 -0.01 0.08 -0.01 -0.09 0.01 -0.01 0.01 12 1 -0.04 0.01 0.01 -0.03 0.01 0.02 -0.49 -0.18 -0.27 13 1 -0.01 -0.02 0.00 -0.01 -0.04 -0.02 0.04 -0.34 0.02 14 1 -0.07 0.02 0.10 -0.43 0.16 0.56 0.02 0.05 0.01 15 16 0.03 0.02 0.00 0.01 0.00 0.01 0.00 0.00 0.00 16 8 0.03 -0.05 -0.01 0.02 -0.03 -0.02 0.00 0.00 0.00 17 8 -0.07 0.03 -0.02 -0.04 0.02 -0.01 -0.01 0.00 0.00 18 1 -0.06 0.04 0.11 -0.38 0.10 0.47 -0.05 -0.02 -0.02 19 1 -0.43 -0.20 0.55 0.11 0.06 -0.15 0.06 -0.02 -0.02 31 32 33 A A A Frequencies -- 1166.9201 1178.5215 1194.4453 Red. masses -- 1.3701 11.5426 1.0587 Frc consts -- 1.0992 9.4456 0.8900 IR Inten -- 11.9934 266.7692 1.8197 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 2 6 0.01 -0.07 0.00 0.00 0.01 0.00 -0.02 0.00 -0.01 3 6 0.02 0.08 0.02 -0.01 -0.02 -0.01 0.01 0.04 0.01 4 6 -0.05 0.06 -0.04 0.00 -0.04 -0.01 0.03 -0.03 0.01 5 6 0.01 -0.07 0.01 0.00 0.04 0.00 -0.01 -0.01 -0.01 6 6 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 7 1 0.18 0.01 0.07 -0.03 -0.01 -0.25 0.02 0.01 0.00 8 1 -0.34 0.45 -0.17 0.13 -0.19 0.07 -0.36 0.48 -0.18 9 1 0.29 0.02 0.15 -0.11 -0.02 -0.07 0.24 0.08 0.12 10 6 0.01 -0.05 0.00 -0.01 0.00 0.04 0.00 -0.01 0.00 11 6 0.00 -0.05 0.01 -0.04 0.05 0.06 -0.01 0.00 0.00 12 1 -0.28 -0.13 -0.15 0.18 0.07 0.10 0.27 0.05 0.14 13 1 0.13 0.53 0.07 -0.05 -0.21 -0.02 -0.14 -0.63 -0.08 14 1 0.02 0.05 -0.01 0.19 -0.09 -0.24 0.00 -0.04 -0.01 15 16 0.01 -0.01 0.00 0.29 -0.24 0.07 0.00 0.00 0.00 16 8 0.00 0.01 0.00 -0.11 0.30 0.01 0.00 0.00 0.00 17 8 -0.02 0.01 -0.01 -0.47 0.18 -0.16 0.00 0.00 0.00 18 1 -0.16 -0.07 -0.08 0.18 0.02 -0.14 0.03 0.00 0.01 19 1 -0.04 0.05 -0.01 0.11 0.12 -0.20 -0.03 0.03 -0.01 34 35 36 A A A Frequencies -- 1271.4444 1301.9196 1322.5801 Red. masses -- 1.3234 1.1477 1.2029 Frc consts -- 1.2605 1.1461 1.2397 IR Inten -- 1.0049 27.1097 23.0341 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.00 0.00 0.04 0.00 0.02 0.02 0.01 2 6 -0.01 0.03 -0.01 -0.03 -0.02 -0.01 0.02 0.04 0.01 3 6 -0.04 -0.10 -0.03 -0.05 0.03 -0.02 -0.03 -0.06 -0.02 4 6 0.06 -0.07 0.04 -0.03 0.04 -0.02 -0.04 -0.03 -0.02 5 6 0.00 0.03 0.00 0.03 -0.03 0.02 -0.04 0.00 -0.02 6 6 -0.01 0.02 0.00 0.01 0.00 0.01 0.01 -0.06 0.01 7 1 -0.05 0.01 0.00 0.57 0.16 0.36 0.10 0.04 0.07 8 1 0.05 -0.05 0.03 0.13 -0.15 0.06 -0.08 0.14 -0.04 9 1 0.60 0.19 0.30 0.06 0.01 0.03 0.07 0.05 0.04 10 6 -0.01 0.03 0.00 -0.03 0.00 -0.01 -0.02 0.02 0.00 11 6 -0.01 0.03 -0.01 0.00 -0.01 0.01 -0.01 -0.01 -0.01 12 1 -0.57 -0.11 -0.29 0.12 0.00 0.06 0.21 0.05 0.11 13 1 -0.03 -0.08 -0.02 -0.02 -0.16 -0.01 0.08 0.23 0.04 14 1 -0.01 -0.08 -0.01 -0.01 -0.09 -0.01 0.12 0.61 -0.01 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.10 0.04 0.03 -0.15 -0.04 -0.09 0.52 0.14 0.33 19 1 0.11 -0.13 0.01 0.33 -0.51 0.10 0.11 -0.16 0.02 37 38 39 A A A Frequencies -- 1359.6754 1382.1714 1448.0935 Red. masses -- 1.9050 1.9547 6.5206 Frc consts -- 2.0750 2.2001 8.0562 IR Inten -- 7.2001 14.5442 16.7483 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.07 -0.02 -0.01 0.14 -0.01 0.00 0.19 0.00 2 6 -0.08 -0.09 -0.04 -0.06 -0.01 -0.03 -0.18 -0.15 -0.09 3 6 0.04 0.09 0.03 -0.04 -0.09 -0.02 0.11 0.35 0.06 4 6 -0.08 0.06 -0.05 -0.07 0.07 -0.03 0.25 -0.28 0.12 5 6 0.10 -0.06 0.05 -0.05 -0.02 -0.03 -0.22 0.06 -0.12 6 6 0.03 0.07 0.01 0.04 -0.14 0.02 0.07 -0.18 0.03 7 1 -0.11 -0.07 -0.09 -0.24 -0.10 -0.15 0.22 0.09 0.10 8 1 0.28 -0.36 0.14 0.14 -0.09 0.07 0.29 -0.25 0.14 9 1 0.21 0.01 0.11 0.45 0.13 0.22 0.07 -0.02 0.04 10 6 0.06 -0.04 0.02 0.08 -0.02 0.04 -0.05 -0.02 -0.03 11 6 -0.04 -0.07 -0.01 0.06 0.05 0.03 -0.05 0.01 -0.02 12 1 -0.13 -0.09 -0.06 0.48 0.10 0.25 0.02 0.05 0.02 13 1 -0.08 -0.42 -0.04 0.09 0.15 0.05 0.15 0.39 0.08 14 1 0.06 0.45 -0.02 0.01 -0.20 0.02 -0.02 -0.12 -0.02 15 16 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.27 0.03 0.20 -0.29 -0.03 -0.17 0.22 0.02 0.09 19 1 -0.13 0.23 -0.02 -0.04 0.17 -0.03 -0.06 0.04 0.00 40 41 42 A A A Frequencies -- 1572.6702 1651.0551 1658.7772 Red. masses -- 8.3344 9.6258 9.8553 Frc consts -- 12.1451 15.4601 15.9770 IR Inten -- 140.3687 98.5141 18.0571 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.04 0.05 -0.05 0.00 -0.02 0.35 -0.24 0.17 2 6 -0.17 0.03 -0.08 -0.03 -0.02 -0.01 -0.32 0.13 -0.16 3 6 0.31 -0.25 0.13 0.44 -0.10 0.19 -0.21 0.05 -0.09 4 6 0.24 0.39 0.09 -0.37 -0.26 -0.15 -0.06 -0.09 -0.02 5 6 -0.15 -0.09 -0.07 -0.04 -0.08 -0.02 -0.25 -0.26 -0.13 6 6 0.07 0.07 0.03 0.10 0.12 0.05 0.20 0.37 0.10 7 1 -0.14 0.10 0.06 0.00 0.18 0.04 0.00 -0.09 -0.03 8 1 0.09 -0.02 0.04 0.05 -0.10 0.02 0.19 0.03 0.10 9 1 0.21 0.11 0.09 0.11 0.02 0.05 -0.09 0.16 -0.03 10 6 -0.20 0.14 -0.14 -0.32 0.12 -0.15 0.18 -0.06 0.08 11 6 -0.15 -0.25 -0.11 0.25 0.26 0.11 0.08 0.08 0.03 12 1 0.22 0.01 0.10 -0.07 -0.08 -0.02 -0.01 -0.18 0.00 13 1 0.07 0.08 0.03 0.06 -0.09 0.03 0.17 0.10 0.09 14 1 -0.22 0.06 0.05 0.19 -0.07 0.08 0.06 -0.02 0.03 15 16 0.00 -0.03 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 16 8 -0.04 0.05 0.02 0.01 0.00 -0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 18 1 -0.07 -0.18 0.02 -0.08 0.16 -0.08 0.00 0.05 -0.02 19 1 -0.15 -0.18 0.13 -0.15 -0.14 -0.05 0.10 0.07 0.04 43 44 45 A A A Frequencies -- 1734.2651 2707.7582 2709.9197 Red. masses -- 9.6141 1.0962 1.0939 Frc consts -- 17.0369 4.7355 4.7331 IR Inten -- 48.6941 34.7680 63.6620 Atom AN X Y Z X Y Z X Y Z 1 6 0.36 -0.14 0.18 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.39 0.07 -0.20 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 -0.10 -0.02 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.33 0.25 0.17 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 0.00 0.02 0.00 0.02 -0.08 0.00 -0.16 0.52 -0.03 8 1 -0.02 0.27 -0.01 0.00 0.00 0.00 0.01 0.01 0.01 9 1 0.04 0.18 0.02 0.00 0.01 0.00 0.01 -0.05 0.01 10 6 -0.02 0.01 -0.01 0.00 0.01 0.01 -0.03 -0.07 -0.04 11 6 0.01 0.02 0.01 -0.05 0.05 -0.05 -0.01 0.01 -0.01 12 1 -0.11 0.14 -0.05 -0.01 0.05 0.00 0.00 0.00 0.00 13 1 -0.09 0.25 -0.04 0.01 0.00 0.01 0.00 0.00 0.00 14 1 0.01 0.01 -0.01 0.59 -0.08 0.49 0.08 -0.01 0.07 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.02 0.00 0.03 -0.59 0.14 0.00 -0.09 0.02 19 1 -0.02 0.01 0.01 -0.07 -0.06 -0.07 0.49 0.40 0.53 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 -- 62.5684 50.1989 71.8219 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 0.01 -0.04 -0.03 -0.02 -0.02 -0.02 -0.01 2 6 0.01 -0.02 0.00 -0.01 0.02 0.00 0.01 -0.06 0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.05 0.00 0.01 -0.05 0.00 0.00 -0.01 0.00 6 6 -0.02 0.01 -0.01 -0.01 -0.01 0.00 0.03 -0.01 0.02 7 1 -0.01 0.02 0.00 0.00 0.00 0.00 0.02 -0.10 0.00 8 1 -0.35 -0.33 -0.17 0.45 0.43 0.23 0.25 0.23 0.12 9 1 -0.08 0.34 -0.04 0.08 -0.35 0.04 -0.17 0.75 -0.08 10 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 12 1 -0.12 0.67 -0.06 -0.11 0.62 -0.06 -0.02 0.11 -0.01 13 1 0.32 -0.09 0.16 0.06 -0.02 0.03 -0.40 0.12 -0.20 14 1 -0.04 0.01 -0.03 -0.04 0.01 -0.04 -0.05 0.01 -0.04 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.01 0.00 0.00 -0.03 0.01 0.01 -0.08 0.02 19 1 0.02 0.01 0.02 -0.02 -0.01 -0.02 0.06 0.06 0.07 49 50 51 A A A Frequencies -- 2761.2228 2765.5643 2776.0002 Red. masses -- 1.0566 1.0746 1.0549 Frc consts -- 4.7463 4.8425 4.7895 IR Inten -- 225.1342 209.5198 111.9359 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 -0.02 -0.01 -0.01 -0.01 -0.01 0.00 2 6 0.00 0.01 0.00 0.01 -0.02 0.00 0.00 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.01 0.02 0.00 0.00 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 0.03 -0.11 0.00 0.06 -0.23 0.00 -0.19 0.76 -0.01 8 1 -0.13 -0.13 -0.07 0.22 0.21 0.11 0.08 0.08 0.04 9 1 0.04 -0.19 0.02 -0.05 0.25 -0.03 -0.04 0.17 -0.02 10 6 0.00 0.01 0.00 -0.01 0.01 -0.01 0.04 -0.04 0.03 11 6 0.03 0.05 0.01 0.01 0.01 0.00 0.01 0.01 0.00 12 1 -0.01 0.04 0.00 0.05 -0.30 0.03 0.01 -0.08 0.01 13 1 -0.18 0.05 -0.09 0.65 -0.19 0.33 0.11 -0.03 0.05 14 1 -0.44 0.10 -0.37 -0.13 0.03 -0.11 -0.10 0.02 -0.09 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.07 -0.69 0.19 0.02 -0.21 0.06 0.02 -0.17 0.05 19 1 0.03 0.03 0.04 0.09 0.09 0.10 -0.29 -0.28 -0.33 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 16 and mass 31.97207 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 897.266702612.314353048.82958 X 0.99981 0.00227 0.01922 Y -0.00237 0.99999 0.00493 Z -0.01921 -0.00498 0.99980 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09653 0.03316 0.02841 Rotational constants (GHZ): 2.01138 0.69086 0.59195 1 imaginary frequencies ignored. Zero-point vibrational energy 346301.0 (Joules/Mol) 82.76792 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 95.12 138.15 155.08 227.85 314.10 (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 2375.50 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 0.856326D-44 -44.067361 -101.468848 Total V=0 0.399831D+17 16.601876 38.227232 Vib (Bot) 0.104529D-57 -57.980761 -133.505637 Vib (Bot) 1 0.312115D+01 0.494314 1.138200 Vib (Bot) 2 0.213905D+01 0.330222 0.760363 Vib (Bot) 3 0.190105D+01 0.278994 0.642406 Vib (Bot) 4 0.127726D+01 0.106278 0.244714 Vib (Bot) 5 0.906713D+00 -0.042530 -0.097930 Vib (Bot) 6 0.819702D+00 -0.086344 -0.198815 Vib (Bot) 7 0.654657D+00 -0.183986 -0.423644 Vib (Bot) 8 0.624138D+00 -0.204720 -0.471385 Vib (Bot) 9 0.530764D+00 -0.275098 -0.633437 Vib (Bot) 10 0.418532D+00 -0.378272 -0.871003 Vib (Bot) 11 0.397062D+00 -0.401141 -0.923662 Vib (Bot) 12 0.383084D+00 -0.416706 -0.959501 Vib (Bot) 13 0.338971D+00 -0.469837 -1.081841 Vib (Bot) 14 0.278910D+00 -0.554535 -1.276865 Vib (V=0) 0.488063D+03 2.688475 6.190443 Vib (V=0) 1 0.366094D+01 0.563593 1.297721 Vib (V=0) 2 0.269671D+01 0.430835 0.992034 Vib (V=0) 3 0.246570D+01 0.391941 0.902477 Vib (V=0) 4 0.187164D+01 0.272221 0.626813 Vib (V=0) 5 0.153544D+01 0.186232 0.428814 Vib (V=0) 6 0.146016D+01 0.164401 0.378547 Vib (V=0) 7 0.132376D+01 0.121808 0.280474 Vib (V=0) 8 0.129972D+01 0.113849 0.262147 Vib (V=0) 9 0.122918D+01 0.089617 0.206351 Vib (V=0) 10 0.115205D+01 0.061471 0.141543 Vib (V=0) 11 0.113848D+01 0.056326 0.129695 Vib (V=0) 12 0.112988D+01 0.053034 0.122115 Vib (V=0) 13 0.110407D+01 0.042997 0.099004 Vib (V=0) 14 0.107253D+01 0.030410 0.070021 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.956944D+06 5.980886 13.771500 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001421 0.000002044 -0.000000623 2 6 0.000001875 0.000000322 0.000001185 3 6 -0.000003979 0.000003022 -0.000003303 4 6 -0.000009831 -0.000009688 -0.000000232 5 6 0.000003128 0.000000892 0.000002919 6 6 -0.000000742 -0.000002971 -0.000000695 7 1 0.000000293 0.000001082 -0.000000867 8 1 0.000000054 0.000000004 -0.000000024 9 1 0.000000014 0.000000047 -0.000000120 10 6 0.000006883 0.000003528 -0.000001022 11 6 0.000018793 0.000000856 -0.000014649 12 1 -0.000000103 -0.000000067 0.000000060 13 1 0.000000074 0.000000006 0.000000014 14 1 -0.000001402 -0.000000232 0.000003460 15 16 -0.000001904 -0.000012636 0.000004029 16 8 -0.000007976 0.000012978 0.000007383 17 8 -0.000000624 -0.000000143 0.000000660 18 1 -0.000002646 0.000001777 0.000002892 19 1 -0.000000486 -0.000000820 -0.000001066 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018793 RMS 0.000004956 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000024549 RMS 0.000005123 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: R16 D20 D18 D25 R18 1 -0.74601 0.32284 0.27505 -0.21019 0.16788 D28 A28 R7 R6 R9 1 -0.16630 -0.15394 0.12897 -0.11371 0.11289 Angle between quadratic step and forces= 97.76 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00009174 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 2.55918 0.00000 0.00000 -0.00001 -0.00001 2.55917 R2 2.73632 0.00000 0.00000 0.00001 0.00001 2.73633 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.76108 0.00000 0.00000 0.00001 0.00001 2.76110 R5 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R6 2.75782 -0.00001 0.00000 0.00002 0.00002 2.75785 R7 2.59243 0.00000 0.00000 -0.00003 -0.00003 2.59240 R8 2.75656 0.00000 0.00000 0.00001 0.00001 2.75657 R9 2.58995 0.00001 0.00000 -0.00002 -0.00002 2.58993 R10 2.55902 0.00000 0.00000 -0.00001 -0.00001 2.55901 R11 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R12 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R13 2.04581 0.00000 0.00000 0.00000 0.00000 2.04580 R14 2.05050 0.00000 0.00000 -0.00001 -0.00001 2.05049 R15 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R16 3.92573 -0.00002 0.00000 0.00029 0.00029 3.92602 R17 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R18 2.74755 0.00001 0.00000 -0.00003 -0.00003 2.74753 R19 2.69829 0.00000 0.00000 -0.00002 -0.00002 2.69828 A1 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A2 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A3 2.05331 0.00000 0.00000 0.00000 0.00000 2.05331 A4 2.12248 0.00000 0.00000 0.00000 0.00000 2.12249 A5 2.11845 0.00000 0.00000 0.00000 0.00000 2.11846 A6 2.04208 0.00000 0.00000 0.00000 0.00000 2.04207 A7 2.05098 0.00000 0.00000 0.00000 0.00000 2.05097 A8 2.10302 0.00001 0.00000 0.00000 0.00000 2.10303 A9 2.12252 -0.00001 0.00000 0.00000 0.00000 2.12252 A10 2.06225 0.00000 0.00000 0.00000 0.00000 2.06225 A11 2.11015 -0.00001 0.00000 0.00001 0.00001 2.11016 A12 2.10299 0.00001 0.00000 0.00000 0.00000 2.10299 A13 2.12386 0.00000 0.00000 0.00000 0.00000 2.12387 A14 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 A15 2.11724 0.00000 0.00000 0.00000 0.00000 2.11725 A16 2.09759 0.00000 0.00000 0.00000 0.00000 2.09759 A17 2.05843 0.00000 0.00000 -0.00001 -0.00001 2.05843 A18 2.12717 0.00000 0.00000 0.00000 0.00000 2.12717 A19 2.12636 0.00000 0.00000 0.00002 0.00002 2.12638 A20 2.14662 0.00000 0.00000 0.00003 0.00003 2.14664 A21 1.94796 0.00000 0.00000 0.00001 0.00001 1.94797 A22 2.16438 0.00000 0.00000 0.00000 0.00000 2.16438 A23 1.67302 -0.00001 0.00000 0.00003 0.00003 1.67305 A24 2.13121 0.00000 0.00000 0.00001 0.00001 2.13122 A25 1.43302 0.00000 0.00000 -0.00013 -0.00013 1.43289 A26 1.97823 0.00000 0.00000 -0.00001 -0.00001 1.97823 A27 1.72891 0.00001 0.00000 0.00011 0.00011 1.72903 A28 2.24692 0.00000 0.00000 0.00005 0.00005 2.24697 A29 2.12826 -0.00002 0.00000 -0.00003 -0.00003 2.12823 D1 0.02014 0.00000 0.00000 -0.00001 -0.00001 0.02013 D2 3.14134 0.00000 0.00000 -0.00001 -0.00001 3.14134 D3 -3.12233 0.00000 0.00000 -0.00001 -0.00001 -3.12234 D4 -0.00113 0.00000 0.00000 0.00000 0.00000 -0.00113 D5 -0.00486 0.00000 0.00000 0.00002 0.00002 -0.00484 D6 3.13479 0.00000 0.00000 0.00002 0.00002 3.13481 D7 3.13758 0.00000 0.00000 0.00001 0.00001 3.13759 D8 -0.00596 0.00000 0.00000 0.00002 0.00002 -0.00595 D9 -0.01002 0.00000 0.00000 -0.00003 -0.00003 -0.01004 D10 -3.02976 0.00000 0.00000 -0.00007 -0.00007 -3.02983 D11 -3.13208 0.00000 0.00000 -0.00003 -0.00003 -3.13211 D12 0.13136 0.00000 0.00000 -0.00007 -0.00007 0.13130 D13 -0.01412 0.00000 0.00000 0.00005 0.00005 -0.01407 D14 -3.02252 0.00000 0.00000 0.00003 0.00003 -3.02249 D15 3.00417 0.00000 0.00000 0.00009 0.00009 3.00427 D16 -0.00422 0.00000 0.00000 0.00007 0.00007 -0.00415 D17 -0.03361 0.00000 0.00000 0.00002 0.00002 -0.03359 D18 -2.77209 0.00000 0.00000 -0.00017 -0.00017 -2.77225 D19 -3.04828 0.00000 0.00000 -0.00002 -0.00002 -3.04830 D20 0.49643 0.00000 0.00000 -0.00021 -0.00021 0.49622 D21 0.02958 0.00000 0.00000 -0.00005 -0.00005 0.02953 D22 -3.12318 0.00000 0.00000 -0.00004 -0.00004 -3.12322 D23 3.03854 0.00000 0.00000 -0.00002 -0.00002 3.03852 D24 -0.11421 0.00000 0.00000 -0.00002 -0.00002 -0.11423 D25 -0.39438 0.00000 0.00000 0.00010 0.00010 -0.39428 D26 1.07893 -0.00001 0.00000 -0.00004 -0.00004 1.07889 D27 2.90368 0.00000 0.00000 0.00012 0.00012 2.90380 D28 2.88352 0.00000 0.00000 0.00007 0.00007 2.88359 D29 -1.92636 -0.00001 0.00000 -0.00006 -0.00006 -1.92643 D30 -0.10161 0.00000 0.00000 0.00009 0.00009 -0.10151 D31 -0.02044 0.00000 0.00000 0.00001 0.00001 -0.02043 D32 3.12318 0.00000 0.00000 0.00001 0.00001 3.12319 D33 3.13279 0.00000 0.00000 0.00001 0.00001 3.13280 D34 -0.00677 0.00000 0.00000 0.00000 0.00000 -0.00677 D35 -0.98863 0.00000 0.00000 0.00017 0.00017 -0.98845 D36 1.16864 0.00000 0.00000 0.00016 0.00016 1.16881 D37 3.13247 0.00000 0.00000 0.00013 0.00013 3.13261 D38 -1.82027 0.00000 0.00000 -0.00015 -0.00015 -1.82042 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000448 0.001800 YES RMS Displacement 0.000092 0.001200 YES Predicted change in Energy= 1.952718D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3543 -DE/DX = 0.0 ! ! R2 R(1,6) 1.448 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0902 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4611 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0893 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4594 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3719 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4587 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3705 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3542 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0906 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0877 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0826 -DE/DX = 0.0 ! ! R14 R(10,19) 1.0851 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0839 -DE/DX = 0.0 ! ! R16 R(11,16) 2.0774 -DE/DX = 0.0 ! ! R17 R(11,18) 1.0838 -DE/DX = 0.0 ! ! R18 R(15,16) 1.4539 -DE/DX = 0.0 ! ! R19 R(15,17) 1.4279 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8243 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.5295 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.6461 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6094 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3785 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.0024 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5123 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4943 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.6114 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.1584 -DE/DX = 0.0 ! ! A11 A(3,4,11) 120.9028 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.4922 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6885 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.9992 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3092 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.1829 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.9394 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.8776 -DE/DX = 0.0 ! ! A19 A(3,10,7) 121.8316 -DE/DX = 0.0 ! ! A20 A(3,10,19) 122.992 -DE/DX = 0.0 ! ! A21 A(7,10,19) 111.6099 -DE/DX = 0.0 ! ! A22 A(4,11,14) 124.0099 -DE/DX = 0.0 ! ! A23 A(4,11,16) 95.8569 -DE/DX = 0.0 ! ! A24 A(4,11,18) 122.1094 -DE/DX = 0.0 ! ! A25 A(14,11,16) 82.1058 -DE/DX = 0.0 ! ! A26 A(14,11,18) 113.3444 -DE/DX = 0.0 ! ! A27 A(16,11,18) 99.0594 -DE/DX = 0.0 ! ! A28 A(16,15,17) 128.7391 -DE/DX = 0.0 ! ! A29 A(11,16,15) 121.9402 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 1.1537 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.9857 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -178.8965 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.0645 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.2784 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.6101 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.7699 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.3416 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.574 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -173.5925 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -179.4548 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 7.5266 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.8093 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -173.1775 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 172.1264 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -0.2419 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) -1.9259 -DE/DX = 0.0 ! ! D18 D(2,3,10,19) -158.8288 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) -174.6536 -DE/DX = 0.0 ! ! D20 D(4,3,10,19) 28.4435 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 1.6949 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) -178.9448 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) 174.0957 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) -6.544 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) -22.5961 -DE/DX = 0.0 ! ! D26 D(3,4,11,16) 61.8179 -DE/DX = 0.0 ! ! D27 D(3,4,11,18) 166.3688 -DE/DX = 0.0 ! ! D28 D(5,4,11,14) 165.2134 -DE/DX = 0.0 ! ! D29 D(5,4,11,16) -110.3726 -DE/DX = 0.0 ! ! D30 D(5,4,11,18) -5.8217 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -1.1712 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) 178.9448 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) 179.4959 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) -0.388 -DE/DX = 0.0 ! ! D35 D(4,11,16,15) -56.6442 -DE/DX = 0.0 ! ! D36 D(14,11,16,15) 66.9582 -DE/DX = 0.0 ! ! D37 D(18,11,16,15) 179.4774 -DE/DX = 0.0 ! ! D38 D(17,15,16,11) -104.2936 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-270|Freq|RPM6|ZDO|C8H8O2S1|AS6115|22-Feb-20 18|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||e xo ts opt||0,1|C,-2.7381540938,-1.0930191466,-0.4758587697|C,-1.592926 8758,-1.5418072734,0.0907630832|C,-0.5956749944,-0.6223130594,0.633756 3405|C,-0.8711709956,0.8072724616,0.5329015582|C,-2.1088184414,1.22571 7794,-0.1159154665|C,-3.0049003278,0.3259131658,-0.5862117643|H,0.8517 455222,-2.1476292739,1.0798638308|H,-3.4894270481,-1.7806940255,-0.864 6324184|H,-1.3831645357,-2.6070559395,0.1786333186|C,0.6123458071,-1.0 918422922,1.0834462867|C,0.0735308796,1.7331832832,0.8915295844|H,-2.2 8725729,2.2986195633,-0.1967544092|H,-3.9364513294,0.6343568064,-1.055 3603131|H,0.8942589964,1.5304613787,1.5698960465|S,1.9810350276,-0.202 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-0.00000313,-0.00000089,-0.00000292,0.00000074,0.00000297,0.00000069,- 0.00000029,-0.00000108,0.00000087,-0.00000005,0.,0.00000002,-0.0000000 1,-0.00000005,0.00000012,-0.00000688,-0.00000353,0.00000102,-0.0000187 9,-0.00000086,0.00001465,0.00000010,0.00000007,-0.00000006,-0.00000007 ,0.,-0.00000001,0.00000140,0.00000023,-0.00000346,0.00000190,0.0000126 4,-0.00000403,0.00000798,-0.00001298,-0.00000738,0.00000062,0.00000014 ,-0.00000066,0.00000265,-0.00000178,-0.00000289,0.00000049,0.00000082, 0.00000107|||@ ALL MY ATTEMPTS TO ADAPT THE THEORETICAL FOUNDATIONS OF PHYSICS TO THESE NEW NOTIONS FAILED COMPLETELY. IT WAS AS IF THE GROUND HAD BEEN PULLED OUT FROM UNDER ONE WITH NO FIRM FOUNDATION TO BE SEEN ANYWHERE, UPON WHICH ONE COULD HAVE BUILT. -- A.EINSTEIN Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 22 12:48:51 2018.