Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7316. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 13-Dec-2016 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\hjt14\Desktop\Year 3\Year 3 lab\Computational Lab - Tr ansition State\TS Tutorial\method3\Cheletropic\cheletropic_sem_IRCproduct_opt_fr e_sem.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfpr int ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=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=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=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; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ---------------------------------------------------------- optimisation of sem IRC (cheletropic TS) product using sem ---------------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.7432 0.70966 -0.1053 C -0.74318 -0.70964 -0.10555 C -1.94603 -1.40903 -0.17562 C -3.15285 -0.69787 -0.24326 C -3.15286 0.69789 -0.24301 C -1.94606 1.40905 -0.17512 C 0.60042 1.34892 -0.01573 C 0.60045 -1.3489 -0.01621 H -1.9514 -2.49744 -0.17584 H -4.09496 -1.24247 -0.29536 H -4.09499 1.24249 -0.29492 H -1.95146 2.49746 -0.17495 H 0.81703 1.97002 -0.9098 H 0.81707 -1.96968 -0.9105 H 0.65722 2.06455 0.83067 H 0.65727 -2.06483 0.82994 S 1.74744 -0.00001 0.16291 O 2.28076 -0.00024 1.50731 O 2.66745 0.0002 -0.95349 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4193 estimate D2E/DX2 ! ! R2 R(1,6) 1.3932 estimate D2E/DX2 ! ! R3 R(1,7) 1.4906 estimate D2E/DX2 ! ! R4 R(2,3) 1.3932 estimate D2E/DX2 ! ! R5 R(2,8) 1.4906 estimate D2E/DX2 ! ! R6 R(3,4) 1.4024 estimate D2E/DX2 ! ! R7 R(3,9) 1.0884 estimate D2E/DX2 ! ! R8 R(4,5) 1.3958 estimate D2E/DX2 ! ! R9 R(4,10) 1.0894 estimate D2E/DX2 ! ! R10 R(5,6) 1.4024 estimate D2E/DX2 ! ! R11 R(5,11) 1.0894 estimate D2E/DX2 ! ! R12 R(6,12) 1.0884 estimate D2E/DX2 ! ! R13 R(7,13) 1.11 estimate D2E/DX2 ! ! R14 R(7,15) 1.1098 estimate D2E/DX2 ! ! R15 R(7,17) 1.7797 estimate D2E/DX2 ! ! R16 R(8,14) 1.11 estimate D2E/DX2 ! ! R17 R(8,16) 1.1098 estimate D2E/DX2 ! ! R18 R(8,17) 1.7797 estimate D2E/DX2 ! ! R19 R(17,18) 1.4463 estimate D2E/DX2 ! ! R20 R(17,19) 1.4466 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.1338 estimate D2E/DX2 ! ! A2 A(2,1,7) 115.3949 estimate D2E/DX2 ! ! A3 A(6,1,7) 124.4694 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.1338 estimate D2E/DX2 ! ! A5 A(1,2,8) 115.3948 estimate D2E/DX2 ! ! A6 A(3,2,8) 124.4695 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.3953 estimate D2E/DX2 ! ! A8 A(2,3,9) 120.417 estimate D2E/DX2 ! ! A9 A(4,3,9) 120.1876 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.4708 estimate D2E/DX2 ! ! A11 A(3,4,10) 119.5365 estimate D2E/DX2 ! ! A12 A(5,4,10) 119.9927 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.4709 estimate D2E/DX2 ! ! A14 A(4,5,11) 119.9926 estimate D2E/DX2 ! ! A15 A(6,5,11) 119.5365 estimate D2E/DX2 ! ! A16 A(1,6,5) 119.3952 estimate D2E/DX2 ! ! A17 A(1,6,12) 120.417 estimate D2E/DX2 ! ! A18 A(5,6,12) 120.1876 estimate D2E/DX2 ! ! A19 A(1,7,13) 111.5595 estimate D2E/DX2 ! ! A20 A(1,7,15) 111.6223 estimate D2E/DX2 ! ! A21 A(1,7,17) 105.1843 estimate D2E/DX2 ! ! A22 A(13,7,15) 104.0929 estimate D2E/DX2 ! ! A23 A(13,7,17) 112.2845 estimate D2E/DX2 ! ! A24 A(15,7,17) 112.2847 estimate D2E/DX2 ! ! A25 A(2,8,14) 111.5595 estimate D2E/DX2 ! ! A26 A(2,8,16) 111.6223 estimate D2E/DX2 ! ! A27 A(2,8,17) 105.1844 estimate D2E/DX2 ! ! A28 A(14,8,16) 104.0928 estimate D2E/DX2 ! ! A29 A(14,8,17) 112.2845 estimate D2E/DX2 ! ! A30 A(16,8,17) 112.2847 estimate D2E/DX2 ! ! A31 A(7,17,8) 98.5694 estimate D2E/DX2 ! ! A32 A(7,17,18) 109.3346 estimate D2E/DX2 ! ! A33 A(7,17,19) 109.4095 estimate D2E/DX2 ! ! A34 A(8,17,18) 109.3346 estimate D2E/DX2 ! ! A35 A(8,17,19) 109.4095 estimate D2E/DX2 ! ! A36 A(18,17,19) 118.8707 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -179.5184 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 179.5184 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.1122 estimate D2E/DX2 ! ! D6 D(2,1,6,12) 179.9826 estimate D2E/DX2 ! ! D7 D(7,1,6,5) -179.36 estimate D2E/DX2 ! ! D8 D(7,1,6,12) 0.5104 estimate D2E/DX2 ! ! D9 D(2,1,7,13) 118.5723 estimate D2E/DX2 ! ! D10 D(2,1,7,15) -125.436 estimate D2E/DX2 ! ! D11 D(2,1,7,17) -3.4139 estimate D2E/DX2 ! ! D12 D(6,1,7,13) -61.933 estimate D2E/DX2 ! ! D13 D(6,1,7,15) 54.0587 estimate D2E/DX2 ! ! D14 D(6,1,7,17) 176.0808 estimate D2E/DX2 ! ! D15 D(1,2,3,4) -0.1123 estimate D2E/DX2 ! ! D16 D(1,2,3,9) -179.9826 estimate D2E/DX2 ! ! D17 D(8,2,3,4) 179.36 estimate D2E/DX2 ! ! D18 D(8,2,3,9) -0.5103 estimate D2E/DX2 ! ! D19 D(1,2,8,14) -118.5723 estimate D2E/DX2 ! ! D20 D(1,2,8,16) 125.4361 estimate D2E/DX2 ! ! D21 D(1,2,8,17) 3.414 estimate D2E/DX2 ! ! D22 D(3,2,8,14) 61.933 estimate D2E/DX2 ! ! D23 D(3,2,8,16) -54.0587 estimate D2E/DX2 ! ! D24 D(3,2,8,17) -176.0808 estimate D2E/DX2 ! ! D25 D(2,3,4,5) 0.1126 estimate D2E/DX2 ! ! D26 D(2,3,4,10) -179.833 estimate D2E/DX2 ! ! D27 D(9,3,4,5) 179.9833 estimate D2E/DX2 ! ! D28 D(9,3,4,10) 0.0376 estimate D2E/DX2 ! ! D29 D(3,4,5,6) 0.0 estimate D2E/DX2 ! ! D30 D(3,4,5,11) -179.9454 estimate D2E/DX2 ! ! D31 D(10,4,5,6) 179.9454 estimate D2E/DX2 ! ! D32 D(10,4,5,11) 0.0 estimate D2E/DX2 ! ! D33 D(4,5,6,1) -0.1126 estimate D2E/DX2 ! ! D34 D(4,5,6,12) -179.9833 estimate D2E/DX2 ! ! D35 D(11,5,6,1) 179.833 estimate D2E/DX2 ! ! D36 D(11,5,6,12) -0.0377 estimate D2E/DX2 ! ! D37 D(1,7,17,8) 4.7305 estimate D2E/DX2 ! ! D38 D(1,7,17,18) -109.3304 estimate D2E/DX2 ! ! D39 D(1,7,17,19) 118.8986 estimate D2E/DX2 ! ! D40 D(13,7,17,8) -116.7842 estimate D2E/DX2 ! ! D41 D(13,7,17,18) 129.1549 estimate D2E/DX2 ! ! D42 D(13,7,17,19) -2.6161 estimate D2E/DX2 ! ! D43 D(15,7,17,8) 126.322 estimate D2E/DX2 ! ! D44 D(15,7,17,18) 12.2611 estimate D2E/DX2 ! ! D45 D(15,7,17,19) -119.5099 estimate D2E/DX2 ! ! D46 D(2,8,17,7) -4.7306 estimate D2E/DX2 ! ! D47 D(2,8,17,18) 109.3303 estimate D2E/DX2 ! ! D48 D(2,8,17,19) -118.8986 estimate D2E/DX2 ! ! D49 D(14,8,17,7) 116.7842 estimate D2E/DX2 ! ! D50 D(14,8,17,18) -129.1549 estimate D2E/DX2 ! ! D51 D(14,8,17,19) 2.6161 estimate D2E/DX2 ! ! D52 D(16,8,17,7) -126.3221 estimate D2E/DX2 ! ! D53 D(16,8,17,18) -12.2612 estimate D2E/DX2 ! ! D54 D(16,8,17,19) 119.5098 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 114 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.743195 0.709655 -0.105302 2 6 0 -0.743179 -0.709635 -0.105553 3 6 0 -1.946025 -1.409033 -0.175615 4 6 0 -3.152849 -0.697874 -0.243260 5 6 0 -3.152864 0.697888 -0.243013 6 6 0 -1.946057 1.409051 -0.175116 7 6 0 0.600419 1.348918 -0.015727 8 6 0 0.600449 -1.348898 -0.016205 9 1 0 -1.951400 -2.497443 -0.175835 10 1 0 -4.094960 -1.242474 -0.295362 11 1 0 -4.094989 1.242485 -0.294922 12 1 0 -1.951457 2.497460 -0.174951 13 1 0 0.817029 1.970019 -0.909801 14 1 0 0.817073 -1.969677 -0.910499 15 1 0 0.657218 2.064549 0.830671 16 1 0 0.657265 -2.064829 0.829939 17 16 0 1.747441 -0.000009 0.162908 18 8 0 2.280758 -0.000241 1.507313 19 8 0 2.667445 0.000199 -0.953490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419290 0.000000 3 C 2.437331 1.393164 0.000000 4 C 2.794030 2.413630 1.402408 0.000000 5 C 2.413630 2.794029 2.429016 1.395762 0.000000 6 C 1.393164 2.437332 2.818084 2.429017 1.402407 7 C 1.490631 2.459871 3.757158 4.281139 3.816102 8 C 2.459869 1.490630 2.552167 3.816102 4.281137 9 H 3.427858 2.158934 1.088423 2.164827 3.414406 10 H 3.883460 3.399174 2.158704 1.089439 2.157612 11 H 3.399174 3.883460 3.415088 2.157612 1.089440 12 H 2.158934 3.427858 3.906497 3.414406 2.164826 13 H 2.161026 3.203375 4.426227 4.829271 4.221726 14 H 3.203373 2.161025 2.913604 4.221726 4.829269 15 H 2.161698 3.245570 4.455924 4.827103 4.187754 16 H 3.245570 2.161698 2.866762 4.187755 4.827102 17 S 2.603618 2.603618 3.967573 4.966370 4.966369 18 O 3.499824 3.499825 4.762629 5.751111 5.751111 19 O 3.585417 3.585417 4.886218 5.904876 5.904875 6 7 8 9 10 6 C 0.000000 7 C 2.552168 0.000000 8 C 3.757157 2.697816 0.000000 9 H 3.906498 4.618648 2.802957 0.000000 10 H 3.415088 5.370297 4.704904 2.486782 0.000000 11 H 2.158705 4.704905 5.370297 4.312333 2.484959 12 H 1.088422 2.802958 4.618646 4.994903 4.312332 13 H 2.913605 1.109980 3.443927 5.306705 5.901295 14 H 4.426226 3.443926 1.109979 2.912509 5.003527 15 H 2.866762 1.109839 3.517391 5.350674 5.898097 16 H 4.455925 3.517393 1.109840 2.829111 4.952395 17 S 3.967573 1.779656 1.779655 4.475863 5.990608 18 O 4.762629 2.638829 2.638830 5.194244 6.741110 19 O 4.886218 2.640272 2.640272 5.308172 6.907061 11 12 13 14 15 11 H 0.000000 12 H 2.486782 0.000000 13 H 5.003529 2.912510 0.000000 14 H 5.901294 5.306704 3.939696 0.000000 15 H 4.952395 2.829112 1.750348 4.396840 0.000000 16 H 5.898098 5.350674 4.396842 1.750348 4.129378 17 S 5.990608 4.475863 2.428452 2.428452 2.428352 18 O 6.741110 5.194244 3.444832 3.444832 2.712395 19 O 6.907062 5.308172 2.702987 2.702987 3.389068 16 17 18 19 16 H 0.000000 17 S 2.428352 0.000000 18 O 2.712395 1.446324 0.000000 19 O 3.389068 1.446635 2.490999 0.000000 Stoichiometry C8H8O2S Framework group CS[SG(O2S),X(C8H8)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.057272 0.696791 0.709645 2 6 0 0.057272 0.696791 -0.709645 3 6 0 0.054411 1.901673 -1.409042 4 6 0 0.049149 3.110379 -0.697881 5 6 0 0.049149 3.110379 0.697881 6 6 0 0.054411 1.901673 1.409042 7 6 0 0.049149 -0.649781 1.348908 8 6 0 0.049149 -0.649781 -1.348908 9 1 0 0.054113 1.907052 -2.497452 10 1 0 0.044141 4.053917 -1.242479 11 1 0 0.044141 4.053917 1.242479 12 1 0 0.054113 1.907052 2.497452 13 1 0 0.954786 -0.811980 1.969849 14 1 0 0.954786 -0.811980 -1.969849 15 1 0 -0.792145 -0.757612 2.064689 16 1 0 -0.792145 -0.757612 -2.064689 17 16 0 -0.060102 -1.805499 0.000000 18 8 0 -1.369831 -2.419064 0.000000 19 8 0 1.109839 -2.656375 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5268087 0.6764007 0.6005436 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.108228374129 1.316743853111 1.341034462651 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 0.108228374129 1.316743853111 -1.341034462651 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 0.102822802388 3.593641479446 -2.662703083005 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 0.092877515387 5.877764434630 -1.318803905811 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 0.092877515387 5.877764434630 1.318803905811 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 0.102822802388 3.593641479446 2.662703083005 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 C7 Shell 7 SP 6 bf 25 - 28 0.092877515387 -1.227908098372 2.549067370276 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 C8 Shell 8 SP 6 bf 29 - 32 0.092877515387 -1.227908098372 -2.549067370276 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 H9 Shell 9 S 6 bf 33 - 33 0.102259184010 3.603806801269 -4.719499828353 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 34 - 34 0.083414581099 7.660793271052 -2.347945811231 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 H11 Shell 11 S 6 bf 35 - 35 0.083414581099 7.660793271052 2.347945811231 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 H12 Shell 12 S 6 bf 36 - 36 0.102259184010 3.603806801269 4.719499828353 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 1.804284444279 -1.534420107953 3.722474297424 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 1.804284444279 -1.534420107953 -3.722474297424 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 39 - 39 -1.496936620198 -1.431679184581 3.901695933897 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 40 - 40 -1.496936620198 -1.431679184581 -3.901695933897 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S17 Shell 17 SPD 6 bf 41 - 49 -0.113576095261 -3.411898727280 0.000000000000 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O18 Shell 18 SP 6 bf 50 - 53 -2.588604884488 -4.571368963668 0.000000000000 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O19 Shell 19 SP 6 bf 54 - 57 2.097291805568 -5.019821574302 0.000000000000 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 There are 33 symmetry adapted cartesian basis functions of A' symmetry. There are 25 symmetry adapted cartesian basis functions of A" symmetry. There are 32 symmetry adapted basis functions of A' symmetry. There are 25 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 340.9835562354 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= T EigKep= 7.07D-01 NBF= 32 25 NBsUse= 57 1.00D-06 EigRej= -1.00D+00 NBFU= 32 25 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (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 of the initial guess is 1-A'. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902527. 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. Fock symm off for IB=2 I1= 1 I= 33 J= 19 Cut=1.00D-07 Err=1.15D-02 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.101545736746 A.U. after 19 cycles NFock= 18 Conv=0.90D-08 -V/T= 0.9971 ********************************************************************** 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 -- -1.17795 -1.11929 -1.04473 -1.03174 -0.99806 Alpha occ. eigenvalues -- -0.91455 -0.89281 -0.79305 -0.76049 -0.72276 Alpha occ. eigenvalues -- -0.64533 -0.59837 -0.59740 -0.59364 -0.55613 Alpha occ. eigenvalues -- -0.54819 -0.53897 -0.53392 -0.52423 -0.52183 Alpha occ. eigenvalues -- -0.48034 -0.47602 -0.45924 -0.43304 -0.42816 Alpha occ. eigenvalues -- -0.42112 -0.40655 -0.37281 -0.36099 Alpha virt. eigenvalues -- -0.00753 -0.00744 0.02406 0.07694 0.09672 Alpha virt. eigenvalues -- 0.10711 0.12238 0.13345 0.13886 0.14559 Alpha virt. eigenvalues -- 0.15940 0.16286 0.16478 0.16966 0.17223 Alpha virt. eigenvalues -- 0.17730 0.18795 0.19789 0.20411 0.20670 Alpha virt. eigenvalues -- 0.20949 0.21155 0.21497 0.32217 0.32726 Alpha virt. eigenvalues -- 0.32956 0.34530 0.36200 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17795 -1.11929 -1.04473 -1.03174 -0.99806 1 1 C 1S 0.19765 0.37283 -0.00913 -0.23017 -0.28945 2 1PX -0.00200 -0.00033 0.01284 -0.00030 0.00074 3 1PY -0.06153 0.09868 0.01084 0.17661 -0.02750 4 1PZ -0.04093 -0.06812 0.00222 0.04601 -0.20378 5 2 C 1S 0.19765 0.37283 -0.00913 -0.23017 0.28945 6 1PX -0.00200 -0.00033 0.01284 -0.00030 -0.00074 7 1PY -0.06153 0.09868 0.01084 0.17661 0.02750 8 1PZ 0.04093 0.06812 -0.00222 -0.04601 -0.20378 9 3 C 1S 0.06692 0.33424 0.01113 0.13744 0.38424 10 1PX -0.00030 -0.00014 0.00265 -0.00051 -0.00013 11 1PY -0.03221 -0.01605 0.00793 0.14945 -0.05671 12 1PZ 0.02946 0.12996 0.00394 0.04876 0.00720 13 4 C 1S 0.03578 0.31594 0.02259 0.35750 0.15508 14 1PX 0.00001 0.00044 0.00057 0.00016 0.00028 15 1PY -0.02238 -0.11098 -0.00279 -0.02772 -0.07839 16 1PZ 0.00807 0.06031 0.00462 0.07502 -0.11349 17 5 C 1S 0.03578 0.31594 0.02259 0.35750 -0.15508 18 1PX 0.00001 0.00044 0.00057 0.00016 -0.00028 19 1PY -0.02238 -0.11098 -0.00279 -0.02772 0.07839 20 1PZ -0.00807 -0.06031 -0.00462 -0.07502 -0.11349 21 6 C 1S 0.06692 0.33424 0.01113 0.13744 -0.38424 22 1PX -0.00030 -0.00014 0.00265 -0.00051 0.00013 23 1PY -0.03221 -0.01605 0.00793 0.14945 0.05671 24 1PZ -0.02946 -0.12996 -0.00394 -0.04876 0.00720 25 7 C 1S 0.24867 0.08735 -0.01058 -0.28019 -0.30487 26 1PX -0.00652 0.00227 0.04964 -0.00515 -0.00003 27 1PY -0.03745 0.09855 -0.00759 -0.07390 -0.07720 28 1PZ -0.10565 -0.02275 0.00290 0.06467 -0.02101 29 8 C 1S 0.24867 0.08735 -0.01058 -0.28019 0.30487 30 1PX -0.00652 0.00227 0.04964 -0.00515 0.00003 31 1PY -0.03745 0.09855 -0.00759 -0.07390 0.07720 32 1PZ 0.10565 0.02275 -0.00290 -0.06467 -0.02101 33 9 H 1S 0.01996 0.09567 0.00319 0.03822 0.17251 34 10 H 1S 0.00705 0.08878 0.00806 0.13319 0.06555 35 11 H 1S 0.00705 0.08878 0.00806 0.13319 -0.06555 36 12 H 1S 0.01996 0.09567 0.00319 0.03822 -0.17251 37 13 H 1S 0.08559 0.02941 0.01836 -0.10174 -0.13690 38 14 H 1S 0.08559 0.02941 0.01836 -0.10174 0.13690 39 15 H 1S 0.08539 0.02933 -0.02339 -0.09674 -0.13994 40 16 H 1S 0.08539 0.02933 -0.02339 -0.09674 0.13994 41 17 S 1S 0.62011 -0.17552 0.00335 0.05209 0.00000 42 1PX -0.00712 0.00629 0.45149 -0.04602 0.00000 43 1PY -0.05255 0.13051 -0.05361 -0.25119 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 -0.12047 45 1D 0 -0.03541 0.02023 -0.00148 -0.03497 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 -0.00159 47 1D-1 0.00000 0.00000 0.00000 0.00000 -0.01975 48 1D+2 0.02549 -0.02226 -0.01726 0.03779 0.00000 49 1D-2 -0.00486 0.00493 -0.09831 -0.00163 0.00000 50 18 O 1S 0.32795 -0.17005 -0.57558 0.28028 0.00000 51 1PX 0.21620 -0.09479 -0.16424 0.10866 0.00000 52 1PY 0.10074 -0.02497 -0.11998 0.00703 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 -0.02806 54 19 O 1S 0.32487 -0.18135 0.59717 0.21957 0.00000 55 1PX -0.19224 0.09139 -0.14717 -0.09092 0.00000 56 1PY 0.13875 -0.04626 0.15141 0.01289 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 -0.02764 6 7 8 9 10 O O O O O Eigenvalues -- -0.91455 -0.89281 -0.79305 -0.76049 -0.72276 1 1 C 1S 0.05281 -0.22513 -0.20015 0.24557 -0.06336 2 1PX -0.00044 -0.00087 -0.00009 0.00022 -0.00627 3 1PY -0.17191 -0.19144 0.07526 0.09805 0.11074 4 1PZ 0.03525 0.05667 0.31927 0.15746 -0.09832 5 2 C 1S -0.05281 -0.22513 -0.20015 -0.24557 -0.06336 6 1PX 0.00044 -0.00087 -0.00009 -0.00022 -0.00627 7 1PY 0.17191 -0.19144 0.07526 -0.09805 0.11074 8 1PZ 0.03525 -0.05667 -0.31927 0.15746 0.09832 9 3 C 1S 0.29541 -0.16081 0.30735 -0.07742 0.08764 10 1PX -0.00029 -0.00088 -0.00011 -0.00123 -0.00205 11 1PY 0.13204 0.17539 0.02065 0.32338 0.06172 12 1PZ 0.00996 -0.02233 -0.18923 -0.00584 0.02915 13 4 C 1S 0.24106 0.32287 -0.09268 0.28167 -0.06352 14 1PX 0.00035 -0.00068 0.00052 -0.00021 -0.00003 15 1PY -0.06913 0.14488 -0.11903 0.05315 -0.14076 16 1PZ -0.16971 0.12254 -0.19274 -0.18935 -0.07415 17 5 C 1S -0.24106 0.32287 -0.09268 -0.28167 -0.06352 18 1PX -0.00035 -0.00068 0.00052 0.00021 -0.00003 19 1PY 0.06913 0.14488 -0.11903 -0.05315 -0.14076 20 1PZ -0.16971 -0.12254 0.19274 -0.18935 0.07415 21 6 C 1S -0.29541 -0.16081 0.30735 0.07742 0.08764 22 1PX 0.00029 -0.00088 -0.00011 0.00123 -0.00205 23 1PY -0.13204 0.17539 0.02065 -0.32338 0.06172 24 1PZ 0.00996 0.02233 0.18923 -0.00584 -0.02915 25 7 C 1S 0.38444 0.24450 0.16195 -0.17564 -0.14987 26 1PX -0.00052 -0.00076 0.00026 0.00272 -0.01819 27 1PY -0.02030 -0.09933 -0.06458 0.20974 -0.18741 28 1PZ 0.02820 -0.01709 0.16491 -0.04846 -0.22154 29 8 C 1S -0.38444 0.24450 0.16195 0.17564 -0.14987 30 1PX 0.00052 -0.00076 0.00026 -0.00272 -0.01819 31 1PY 0.02030 -0.09933 -0.06458 -0.20974 -0.18741 32 1PZ 0.02820 0.01709 -0.16491 -0.04846 0.22154 33 9 H 1S 0.12753 -0.05769 0.25067 -0.02973 0.02036 34 10 H 1S 0.12165 0.18162 -0.04463 0.21194 -0.08157 35 11 H 1S -0.12165 0.18162 -0.04463 -0.21194 -0.08157 36 12 H 1S -0.12753 -0.05769 0.25067 0.02973 0.02036 37 13 H 1S 0.17932 0.10815 0.13126 -0.11146 -0.13536 38 14 H 1S -0.17932 0.10815 0.13126 0.11146 -0.13536 39 15 H 1S 0.18025 0.10530 0.13743 -0.11030 -0.13512 40 16 H 1S -0.18025 0.10530 0.13743 0.11030 -0.13512 41 17 S 1S 0.00000 0.12753 0.02492 0.00000 0.39214 42 1PX 0.00000 0.01946 0.00177 0.00000 0.01256 43 1PY 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-0.01212 5 2 C 1S -0.06705 -0.18970 -0.06023 0.06740 0.10725 6 1PX 0.00494 -0.00293 0.19788 0.18964 -0.03590 7 1PY 0.20886 0.16438 -0.09349 0.10607 0.14126 8 1PZ -0.02637 0.08510 0.13099 -0.12351 -0.01212 9 3 C 1S -0.07100 0.18934 0.02301 -0.01895 0.01923 10 1PX 0.00237 -0.00107 0.09975 0.09848 -0.01855 11 1PY -0.05991 -0.00736 0.22696 -0.24049 -0.04525 12 1PZ 0.29966 -0.21600 0.03700 -0.04862 0.35313 13 4 C 1S -0.02052 -0.19495 -0.00201 -0.00100 0.04973 14 1PX 0.00218 0.00042 0.05887 0.05585 -0.00557 15 1PY -0.23844 -0.16033 -0.21183 0.23776 -0.11652 16 1PZ 0.24082 0.10126 -0.11344 0.10472 0.00100 17 5 C 1S -0.02052 0.19495 -0.00201 -0.00100 -0.04973 18 1PX 0.00218 -0.00042 0.05887 0.05585 0.00557 19 1PY -0.23844 0.16033 -0.21183 0.23776 0.11652 20 1PZ -0.24082 0.10126 0.11344 -0.10472 0.00100 21 6 C 1S -0.07100 -0.18934 0.02301 -0.01895 -0.01923 22 1PX 0.00237 0.00107 0.09975 0.09848 0.01855 23 1PY -0.05991 0.00736 0.22696 -0.24049 0.04525 24 1PZ -0.29966 -0.21600 -0.03700 0.04862 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0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 17 S 1S 1.21581 42 1PX 0.00000 0.63907 43 1PY 0.00000 0.00000 0.65754 44 1PZ 0.00000 0.00000 0.00000 0.67443 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.03669 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1D+1 0.05883 47 1D-1 0.00000 0.07345 48 1D+2 0.00000 0.00000 0.10531 49 1D-2 0.00000 0.00000 0.00000 0.09475 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 1.87843 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PX 1.44504 52 1PY 0.00000 1.76025 53 1PZ 0.00000 0.00000 1.83924 54 19 O 1S 0.00000 0.00000 0.00000 1.87854 55 1PX 0.00000 0.00000 0.00000 0.00000 1.51887 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 1PY 1.68800 57 1PZ 0.00000 1.83961 Gross orbital populations: 1 1 1 C 1S 1.08290 2 1PX 1.00448 3 1PY 0.92099 4 1PZ 0.94874 5 2 C 1S 1.08290 6 1PX 1.00448 7 1PY 0.92099 8 1PZ 0.94874 9 3 C 1S 1.10634 10 1PX 1.01689 11 1PY 0.97271 12 1PZ 1.07359 13 4 C 1S 1.10576 14 1PX 0.99624 15 1PY 1.03959 16 1PZ 0.99563 17 5 C 1S 1.10576 18 1PX 0.99624 19 1PY 1.03959 20 1PZ 0.99563 21 6 C 1S 1.10634 22 1PX 1.01689 23 1PY 0.97271 24 1PZ 1.07359 25 7 C 1S 1.14665 26 1PX 1.25899 27 1PY 1.15803 28 1PZ 1.23319 29 8 C 1S 1.14665 30 1PX 1.25899 31 1PY 1.15803 32 1PZ 1.23319 33 9 H 1S 0.84248 34 10 H 1S 0.84886 35 11 H 1S 0.84886 36 12 H 1S 0.84248 37 13 H 1S 0.77291 38 14 H 1S 0.77291 39 15 H 1S 0.77312 40 16 H 1S 0.77312 41 17 S 1S 1.21581 42 1PX 0.63907 43 1PY 0.65754 44 1PZ 0.67443 45 1D 0 0.03669 46 1D+1 0.05883 47 1D-1 0.07345 48 1D+2 0.10531 49 1D-2 0.09475 50 18 O 1S 1.87843 51 1PX 1.44504 52 1PY 1.76025 53 1PZ 1.83924 54 19 O 1S 1.87854 55 1PX 1.51887 56 1PY 1.68800 57 1PZ 1.83961 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.957101 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.957101 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169533 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.137210 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.137210 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.169533 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.796859 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.796859 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.842482 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.848856 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.848856 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.842482 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 0.772910 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.772910 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.773121 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.773121 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 3.555891 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.922958 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.925008 Mulliken charges: 1 1 C 0.042899 2 C 0.042899 3 C -0.169533 4 C -0.137210 5 C -0.137210 6 C -0.169533 7 C -0.796859 8 C -0.796859 9 H 0.157518 10 H 0.151144 11 H 0.151144 12 H 0.157518 13 H 0.227090 14 H 0.227090 15 H 0.226879 16 H 0.226879 17 S 2.444109 18 O -0.922958 19 O -0.925008 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.042899 2 C 0.042899 3 C -0.012015 4 C 0.013934 5 C 0.013934 6 C -0.012015 7 C -0.342890 8 C -0.342890 17 S 2.444109 18 O -0.922958 19 O -0.925008 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4654 Y= 4.9785 Z= 0.0000 Tot= 5.0002 N-N= 3.409835562354D+02 E-N=-6.098099188244D+02 KE=-3.445683392489D+01 Symmetry A' KE=-2.210986797482D+01 Symmetry A" KE=-1.234696595008D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.177947 -1.008126 2 O -1.119292 -1.081361 3 O -1.044728 -0.846984 4 O -1.031744 -0.985559 5 O -0.998064 -1.003104 6 O -0.914549 -0.917570 7 O -0.892814 -0.861606 8 O -0.793050 -0.778414 9 O -0.760493 -0.732032 10 O -0.722764 -0.650969 11 O -0.645331 -0.624191 12 O -0.598367 -0.585308 13 O -0.597401 -0.539533 14 O -0.593639 -0.529916 15 O -0.556132 -0.501862 16 O -0.548192 -0.540684 17 O -0.538974 -0.473415 18 O -0.533919 -0.487206 19 O -0.524227 -0.427036 20 O -0.521831 -0.403955 21 O -0.480342 -0.458478 22 O -0.476016 -0.442025 23 O -0.459237 -0.434161 24 O -0.433035 -0.302754 25 O -0.428159 -0.264119 26 O -0.421119 -0.258092 27 O -0.406554 -0.303954 28 O -0.372813 -0.395619 29 O -0.360989 -0.390385 30 V -0.007529 -0.287265 31 V -0.007440 -0.285197 32 V 0.024056 -0.191624 33 V 0.076940 -0.243478 34 V 0.096720 -0.192264 35 V 0.107110 -0.157521 36 V 0.122376 -0.172547 37 V 0.133451 -0.123816 38 V 0.138860 -0.114675 39 V 0.145592 -0.223778 40 V 0.159402 -0.193611 41 V 0.162859 -0.175440 42 V 0.164781 -0.184138 43 V 0.169659 -0.269857 44 V 0.172231 -0.201025 45 V 0.177296 -0.211915 46 V 0.187953 -0.248218 47 V 0.197886 -0.259568 48 V 0.204115 -0.266017 49 V 0.206699 -0.257989 50 V 0.209486 -0.234434 51 V 0.211546 -0.229000 52 V 0.214973 -0.200604 53 V 0.322168 -0.117614 54 V 0.327259 -0.116767 55 V 0.329561 -0.111733 56 V 0.345300 -0.076473 57 V 0.362003 -0.039417 Total kinetic energy from orbitals=-3.445683392489D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000021001 0.000012607 0.000078684 2 6 -0.000021001 -0.000012635 0.000078680 3 6 -0.000004833 0.000018194 -0.000021475 4 6 0.000017109 -0.000008616 -0.000127854 5 6 0.000017109 0.000008662 -0.000127851 6 6 -0.000004833 -0.000018187 -0.000021481 7 6 -0.000007100 0.000009719 0.000166132 8 6 -0.000007100 -0.000009778 0.000166128 9 1 -0.000000426 0.000002104 -0.000001900 10 1 0.000011623 0.000003104 -0.000017422 11 1 0.000011624 -0.000003098 -0.000017423 12 1 -0.000000425 -0.000002103 -0.000001900 13 1 -0.000006089 -0.000006323 0.000042625 14 1 -0.000006089 0.000006308 0.000042627 15 1 -0.000003265 -0.000027057 0.000001131 16 1 -0.000003266 0.000027057 0.000001140 17 16 0.000051665 -0.000000004 0.000025645 18 8 0.000229985 0.000000032 -0.000164739 19 8 -0.000253689 0.000000015 -0.000100746 ------------------------------------------------------------------- Cartesian Forces: Max 0.000253689 RMS 0.000068593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000241763 RMS 0.000078736 Search for a local minimum. Step number 1 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00703 0.01195 0.01426 0.01624 0.02083 Eigenvalues --- 0.02100 0.02104 0.02118 0.02135 0.02139 Eigenvalues --- 0.03178 0.04775 0.05814 0.05989 0.06476 Eigenvalues --- 0.08094 0.08567 0.08606 0.09184 0.09351 Eigenvalues --- 0.10596 0.13482 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22541 0.23230 0.24039 Eigenvalues --- 0.24646 0.27370 0.27455 0.32130 0.32602 Eigenvalues --- 0.32602 0.32617 0.32617 0.33069 0.34878 Eigenvalues --- 0.34878 0.34995 0.34995 0.38719 0.41783 Eigenvalues --- 0.44102 0.45681 0.46113 0.46654 0.97458 Eigenvalues --- 0.97600 RFO step: Lambda=-4.19598555D-05 EMin= 7.03075279D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01026086 RMS(Int)= 0.00005624 Iteration 2 RMS(Cart)= 0.00007241 RMS(Int)= 0.00000640 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000640 ClnCor: largest displacement from symmetrization is 1.21D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68207 0.00000 0.00000 -0.00001 -0.00001 2.68206 R2 2.63270 -0.00002 0.00000 -0.00003 -0.00003 2.63267 R3 2.81688 0.00000 0.00000 -0.00001 -0.00001 2.81688 R4 2.63270 -0.00002 0.00000 -0.00003 -0.00003 2.63267 R5 2.81688 0.00000 0.00000 -0.00001 -0.00001 2.81688 R6 2.65017 -0.00002 0.00000 -0.00006 -0.00006 2.65011 R7 2.05682 0.00000 0.00000 -0.00001 -0.00001 2.05682 R8 2.63761 0.00000 0.00000 -0.00002 -0.00002 2.63759 R9 2.05874 -0.00001 0.00000 -0.00003 -0.00003 2.05871 R10 2.65017 -0.00002 0.00000 -0.00006 -0.00006 2.65011 R11 2.05874 -0.00001 0.00000 -0.00003 -0.00003 2.05871 R12 2.05682 0.00000 0.00000 -0.00001 -0.00001 2.05682 R13 2.09756 -0.00004 0.00000 -0.00012 -0.00012 2.09744 R14 2.09729 -0.00002 0.00000 -0.00005 -0.00005 2.09724 R15 3.36306 -0.00002 0.00000 -0.00003 -0.00004 3.36302 R16 2.09756 -0.00004 0.00000 -0.00012 -0.00012 2.09744 R17 2.09729 -0.00002 0.00000 -0.00005 -0.00005 2.09724 R18 3.36306 -0.00002 0.00000 -0.00003 -0.00004 3.36302 R19 2.73316 -0.00007 0.00000 -0.00007 -0.00007 2.73309 R20 2.73374 -0.00008 0.00000 -0.00009 -0.00009 2.73366 A1 2.09673 0.00000 0.00000 -0.00002 -0.00002 2.09671 A2 2.01402 -0.00001 0.00000 0.00013 0.00011 2.01413 A3 2.17240 0.00001 0.00000 -0.00007 -0.00006 2.17234 A4 2.09673 0.00000 0.00000 -0.00002 -0.00002 2.09671 A5 2.01402 -0.00001 0.00000 0.00013 0.00011 2.01413 A6 2.17240 0.00001 0.00000 -0.00007 -0.00006 2.17234 A7 2.08384 0.00000 0.00000 0.00003 0.00003 2.08387 A8 2.10167 0.00000 0.00000 -0.00001 -0.00001 2.10166 A9 2.09767 0.00000 0.00000 -0.00001 -0.00002 2.09765 A10 2.10261 0.00000 0.00000 -0.00001 -0.00001 2.10260 A11 2.08631 0.00000 0.00000 -0.00001 -0.00001 2.08629 A12 2.09427 0.00000 0.00000 0.00002 0.00002 2.09429 A13 2.10261 0.00000 0.00000 -0.00001 -0.00001 2.10260 A14 2.09427 0.00000 0.00000 0.00002 0.00002 2.09429 A15 2.08631 0.00000 0.00000 -0.00001 -0.00001 2.08629 A16 2.08384 0.00000 0.00000 0.00003 0.00003 2.08387 A17 2.10167 0.00000 0.00000 -0.00001 -0.00001 2.10166 A18 2.09767 0.00000 0.00000 -0.00001 -0.00002 2.09765 A19 1.94708 -0.00012 0.00000 -0.00208 -0.00208 1.94500 A20 1.94818 0.00010 0.00000 0.00187 0.00188 1.95005 A21 1.83581 0.00003 0.00000 0.00050 0.00048 1.83629 A22 1.81676 0.00001 0.00000 -0.00008 -0.00008 1.81668 A23 1.95973 -0.00007 0.00000 -0.00186 -0.00186 1.95788 A24 1.95974 0.00005 0.00000 0.00162 0.00163 1.96137 A25 1.94708 -0.00012 0.00000 -0.00208 -0.00208 1.94500 A26 1.94818 0.00010 0.00000 0.00187 0.00188 1.95005 A27 1.83581 0.00003 0.00000 0.00050 0.00048 1.83629 A28 1.81676 0.00001 0.00000 -0.00008 -0.00008 1.81668 A29 1.95973 -0.00007 0.00000 -0.00186 -0.00186 1.95788 A30 1.95974 0.00005 0.00000 0.00162 0.00163 1.96137 A31 1.72036 -0.00002 0.00000 0.00030 0.00027 1.72063 A32 1.90825 0.00008 0.00000 0.00101 0.00102 1.90927 A33 1.90956 -0.00006 0.00000 -0.00107 -0.00106 1.90849 A34 1.90825 0.00008 0.00000 0.00101 0.00102 1.90927 A35 1.90956 -0.00006 0.00000 -0.00107 -0.00106 1.90849 A36 2.07469 -0.00001 0.00000 -0.00010 -0.00011 2.07458 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.13319 -0.00010 0.00000 -0.00503 -0.00503 -3.13821 D3 3.13319 0.00010 0.00000 0.00503 0.00503 3.13821 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00196 -0.00007 0.00000 -0.00294 -0.00294 -0.00099 D6 3.14129 0.00003 0.00000 0.00147 0.00147 -3.14042 D7 -3.13042 -0.00018 0.00000 -0.00845 -0.00845 -3.13887 D8 0.00891 -0.00008 0.00000 -0.00404 -0.00404 0.00487 D9 2.06948 -0.00003 0.00000 0.00665 0.00665 2.07613 D10 -2.18927 -0.00004 0.00000 0.00642 0.00642 -2.18285 D11 -0.05958 0.00010 0.00000 0.00978 0.00978 -0.04981 D12 -1.08093 0.00007 0.00000 0.01192 0.01192 -1.06901 D13 0.94350 0.00007 0.00000 0.01169 0.01169 0.95520 D14 3.07319 0.00021 0.00000 0.01505 0.01505 3.08824 D15 -0.00196 0.00007 0.00000 0.00294 0.00294 0.00099 D16 -3.14129 -0.00003 0.00000 -0.00147 -0.00147 3.14042 D17 3.13042 0.00018 0.00000 0.00845 0.00845 3.13887 D18 -0.00891 0.00008 0.00000 0.00404 0.00404 -0.00487 D19 -2.06948 0.00003 0.00000 -0.00665 -0.00665 -2.07613 D20 2.18927 0.00004 0.00000 -0.00642 -0.00642 2.18285 D21 0.05958 -0.00010 0.00000 -0.00978 -0.00978 0.04981 D22 1.08093 -0.00007 0.00000 -0.01192 -0.01192 1.06901 D23 -0.94350 -0.00007 0.00000 -0.01169 -0.01169 -0.95520 D24 -3.07319 -0.00021 0.00000 -0.01505 -0.01505 -3.08824 D25 0.00197 -0.00007 0.00000 -0.00295 -0.00295 -0.00099 D26 -3.13868 -0.00006 0.00000 -0.00298 -0.00298 3.14153 D27 3.14130 0.00003 0.00000 0.00145 0.00145 -3.14043 D28 0.00066 0.00003 0.00000 0.00143 0.00143 0.00209 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -3.14064 0.00000 0.00000 -0.00002 -0.00002 -3.14066 D31 3.14064 0.00000 0.00000 0.00002 0.00002 3.14066 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -0.00197 0.00007 0.00000 0.00295 0.00295 0.00099 D34 -3.14130 -0.00003 0.00000 -0.00145 -0.00145 3.14043 D35 3.13868 0.00006 0.00000 0.00298 0.00298 -3.14153 D36 -0.00066 -0.00003 0.00000 -0.00143 -0.00143 -0.00209 D37 0.08256 -0.00014 0.00000 -0.01355 -0.01355 0.06901 D38 -1.90818 -0.00024 0.00000 -0.01514 -0.01513 -1.92331 D39 2.07517 -0.00024 0.00000 -0.01495 -0.01496 2.06022 D40 -2.03827 0.00003 0.00000 -0.01027 -0.01027 -2.04854 D41 2.25418 -0.00007 0.00000 -0.01186 -0.01185 2.24233 D42 -0.04566 -0.00007 0.00000 -0.01167 -0.01167 -0.05733 D43 2.20474 0.00003 0.00000 -0.01001 -0.01002 2.19472 D44 0.21400 -0.00007 0.00000 -0.01160 -0.01160 0.20240 D45 -2.08584 -0.00007 0.00000 -0.01141 -0.01142 -2.09726 D46 -0.08256 0.00014 0.00000 0.01355 0.01355 -0.06901 D47 1.90818 0.00024 0.00000 0.01514 0.01513 1.92331 D48 -2.07517 0.00024 0.00000 0.01495 0.01496 -2.06022 D49 2.03827 -0.00003 0.00000 0.01027 0.01027 2.04854 D50 -2.25418 0.00007 0.00000 0.01186 0.01185 -2.24233 D51 0.04566 0.00007 0.00000 0.01167 0.01167 0.05733 D52 -2.20474 -0.00003 0.00000 0.01001 0.01002 -2.19472 D53 -0.21400 0.00007 0.00000 0.01160 0.01160 -0.20240 D54 2.08584 0.00007 0.00000 0.01141 0.01142 2.09726 Item Value Threshold Converged? Maximum Force 0.000242 0.000450 YES RMS Force 0.000079 0.000300 YES Maximum Displacement 0.043938 0.001800 NO RMS Displacement 0.010260 0.001200 NO Predicted change in Energy=-2.108663D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.743947 0.709651 -0.096510 2 6 0 -0.743931 -0.709633 -0.096761 3 6 0 -1.946408 -1.409002 -0.172888 4 6 0 -3.152630 -0.697867 -0.250208 5 6 0 -3.152646 0.697883 -0.249961 6 6 0 -1.946440 1.409018 -0.172389 7 6 0 0.599593 1.349056 -0.006916 8 6 0 0.599624 -1.349040 -0.007393 9 1 0 -1.951703 -2.497408 -0.174515 10 1 0 -4.094266 -1.242477 -0.309883 11 1 0 -4.094295 1.242493 -0.309443 12 1 0 -1.951760 2.497425 -0.173631 13 1 0 0.811285 1.975024 -0.898692 14 1 0 0.811330 -1.974687 -0.899391 15 1 0 0.660336 2.060225 0.842927 16 1 0 0.660383 -2.060509 0.842197 17 16 0 1.748892 -0.000007 0.155073 18 8 0 2.304009 -0.000238 1.490584 19 8 0 2.650697 0.000203 -0.976019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419284 0.000000 3 C 2.437300 1.393148 0.000000 4 C 2.794008 2.413610 1.402378 0.000000 5 C 2.413610 2.794008 2.428974 1.395750 0.000000 6 C 1.393148 2.437300 2.818020 2.428974 1.402378 7 C 1.490626 2.459946 3.757200 4.281152 3.816070 8 C 2.459946 1.490626 2.552109 3.816070 4.281152 9 H 3.427825 2.158911 1.088420 2.164787 3.414358 10 H 3.883422 3.399131 2.158656 1.089422 2.157600 11 H 3.399131 3.883422 3.415039 2.157600 1.089422 12 H 2.158911 3.427825 3.906430 3.414358 2.164787 13 H 2.159494 3.204555 4.425301 4.824676 4.214818 14 H 3.204555 2.159494 2.907392 4.214818 4.824676 15 H 2.163008 3.244549 4.456740 4.831224 4.193949 16 H 3.244549 2.163008 2.872319 4.193949 4.831224 17 S 2.604066 2.604066 3.968383 4.967512 4.967512 18 O 3.508966 3.508966 4.776798 5.769918 5.769918 19 O 3.577774 3.577774 4.874859 5.890051 5.890051 6 7 8 9 10 6 C 0.000000 7 C 2.552109 0.000000 8 C 3.757200 2.698096 0.000000 9 H 3.906430 4.618710 2.802846 0.000000 10 H 3.415039 5.370303 4.704834 2.486715 0.000000 11 H 2.158656 4.704834 5.370303 4.312281 2.484971 12 H 1.088420 2.802846 4.618710 4.994832 4.312281 13 H 2.907392 1.109916 3.447987 5.306711 5.896053 14 H 4.425301 3.447987 1.109916 2.903969 4.994850 15 H 2.872319 1.109812 3.514231 5.350697 5.902801 16 H 4.456740 3.514231 1.109812 2.836825 4.960157 17 S 3.968383 1.779635 1.779635 4.476610 5.991863 18 O 4.776798 2.639722 2.639722 5.207638 6.761861 19 O 4.874859 2.639241 2.639241 5.297410 6.890757 11 12 13 14 15 11 H 0.000000 12 H 2.486715 0.000000 13 H 4.994850 2.903969 0.000000 14 H 5.896053 5.306711 3.949711 0.000000 15 H 4.960157 2.836825 1.750223 4.397612 0.000000 16 H 5.902801 5.350697 4.397612 1.750223 4.120734 17 S 5.991863 4.476610 2.426989 2.426989 2.429538 18 O 6.761861 5.207638 3.440715 3.440715 2.714153 19 O 6.890757 5.297410 2.699876 2.699876 3.393198 16 17 18 19 16 H 0.000000 17 S 2.429538 0.000000 18 O 2.714153 1.446287 0.000000 19 O 3.393198 1.446589 2.490848 0.000000 Stoichiometry C8H8O2S Framework group CS[SG(O2S),X(C8H8)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.029562 0.698255 0.709642 2 6 0 0.029562 0.698255 -0.709642 3 6 0 0.005290 1.902895 -1.409010 4 6 0 -0.017854 3.111371 -0.697875 5 6 0 -0.017854 3.111371 0.697875 6 6 0 0.005290 1.902895 1.409010 7 6 0 0.052135 -0.648080 1.349048 8 6 0 0.052135 -0.648080 -1.349048 9 1 0 0.006278 1.908303 -2.497416 10 1 0 -0.036800 4.054706 -1.242485 11 1 0 -0.036800 4.054706 1.242485 12 1 0 0.006278 1.908303 2.497416 13 1 0 0.958540 -0.784867 1.974855 14 1 0 0.958540 -0.784867 -1.974855 15 1 0 -0.789584 -0.779292 2.060367 16 1 0 -0.789584 -0.779292 -2.060367 17 16 0 -0.013943 -1.806874 0.000000 18 8 0 -1.298657 -2.471143 0.000000 19 8 0 1.188234 -2.611481 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5272479 0.6761565 0.6003118 Standard basis: VSTO-6G (5D, 7F) There are 33 symmetry adapted cartesian basis functions of A' symmetry. There are 25 symmetry adapted cartesian basis functions of A" symmetry. There are 32 symmetry adapted basis functions of A' symmetry. There are 25 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 340.9719429366 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= T EigKep= 7.07D-01 NBF= 32 25 NBsUse= 57 1.00D-06 EigRej= -1.00D+00 NBFU= 32 25 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hjt14\Desktop\Year 3\Year 3 lab\Computational Lab - Transition State\TS Tutorial\method3\Cheletropic\cheletropic_sem_IRCproduct_opt_fre_sem.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999918 0.000000 0.000000 -0.012813 Ang= -1.47 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (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') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902527. 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. Fock symm off for IB=2 I1= 1 I= 33 J= 22 Cut=1.00D-07 Err=1.46D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.101578944244 A.U. after 11 cycles NFock= 10 Conv=0.52D-08 -V/T= 0.9971 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014416 -0.000006927 0.000131748 2 6 0.000014416 0.000006880 0.000131750 3 6 0.000018899 -0.000007773 -0.000282491 4 6 -0.000011470 -0.000008074 0.000040614 5 6 -0.000011470 0.000008059 0.000040616 6 6 0.000018899 0.000007873 -0.000282488 7 6 -0.000012084 -0.000030246 0.000072653 8 6 -0.000012084 0.000030220 0.000072663 9 1 -0.000005053 -0.000003057 0.000094927 10 1 0.000001101 0.000000220 -0.000010820 11 1 0.000001101 -0.000000216 -0.000010820 12 1 -0.000005053 0.000003024 0.000094928 13 1 0.000059377 0.000172861 -0.000015807 14 1 0.000059381 -0.000172854 -0.000015869 15 1 -0.000058927 -0.000171862 0.000008331 16 1 -0.000058931 0.000171858 0.000008392 17 16 -0.000012609 -0.000000036 0.000200506 18 8 0.000125548 0.000000027 -0.000142991 19 8 -0.000125460 0.000000023 -0.000135842 ------------------------------------------------------------------- Cartesian Forces: Max 0.000282491 RMS 0.000091248 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000121515 RMS 0.000045853 Search for a local minimum. Step number 2 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -3.32D-05 DEPred=-2.11D-05 R= 1.57D+00 TightC=F SS= 1.41D+00 RLast= 6.68D-02 DXNew= 5.0454D-01 2.0045D-01 Trust test= 1.57D+00 RLast= 6.68D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00211 0.01195 0.01442 0.01624 0.02077 Eigenvalues --- 0.02100 0.02104 0.02120 0.02135 0.02483 Eigenvalues --- 0.03177 0.05609 0.05814 0.05989 0.06457 Eigenvalues --- 0.08098 0.08571 0.08610 0.09187 0.09349 Eigenvalues --- 0.10591 0.13487 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22541 0.23237 0.24046 Eigenvalues --- 0.24651 0.27375 0.27457 0.32135 0.32602 Eigenvalues --- 0.32608 0.32617 0.32991 0.33102 0.34878 Eigenvalues --- 0.34879 0.34995 0.34996 0.38722 0.41783 Eigenvalues --- 0.44107 0.45685 0.46113 0.46664 0.97507 Eigenvalues --- 0.97597 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-3.42444050D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.39808 -1.39808 Iteration 1 RMS(Cart)= 0.02382287 RMS(Int)= 0.00030173 Iteration 2 RMS(Cart)= 0.00037345 RMS(Int)= 0.00005803 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00005803 ClnCor: largest displacement from symmetrization is 1.52D-08 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68206 -0.00001 -0.00002 -0.00006 -0.00006 2.68199 R2 2.63267 0.00001 -0.00004 0.00007 0.00002 2.63269 R3 2.81688 -0.00002 -0.00001 -0.00015 -0.00014 2.81673 R4 2.63267 0.00001 -0.00004 0.00007 0.00002 2.63269 R5 2.81688 -0.00002 -0.00001 -0.00015 -0.00014 2.81673 R6 2.65011 0.00001 -0.00008 0.00007 0.00000 2.65011 R7 2.05682 0.00000 -0.00001 0.00002 0.00001 2.05683 R8 2.63759 0.00001 -0.00003 0.00006 0.00005 2.63763 R9 2.05871 0.00000 -0.00004 0.00001 -0.00003 2.05868 R10 2.65011 0.00001 -0.00008 0.00007 0.00000 2.65011 R11 2.05871 0.00000 -0.00004 0.00001 -0.00003 2.05868 R12 2.05682 0.00000 -0.00001 0.00002 0.00001 2.05683 R13 2.09744 0.00012 -0.00017 0.00096 0.00079 2.09823 R14 2.09724 -0.00011 -0.00007 -0.00076 -0.00083 2.09641 R15 3.36302 -0.00002 -0.00005 -0.00013 -0.00021 3.36281 R16 2.09744 0.00012 -0.00017 0.00096 0.00079 2.09823 R17 2.09724 -0.00011 -0.00007 -0.00076 -0.00083 2.09641 R18 3.36302 -0.00002 -0.00005 -0.00013 -0.00021 3.36281 R19 2.73309 -0.00008 -0.00010 -0.00017 -0.00027 2.73282 R20 2.73366 0.00003 -0.00012 0.00011 -0.00001 2.73365 A1 2.09671 0.00000 -0.00002 0.00000 -0.00001 2.09670 A2 2.01413 0.00000 0.00015 0.00019 0.00019 2.01432 A3 2.17234 0.00000 -0.00009 -0.00019 -0.00018 2.17216 A4 2.09671 0.00000 -0.00002 0.00000 -0.00001 2.09670 A5 2.01413 0.00000 0.00015 0.00019 0.00019 2.01432 A6 2.17234 0.00000 -0.00009 -0.00019 -0.00018 2.17216 A7 2.08387 0.00000 0.00004 0.00004 0.00005 2.08392 A8 2.10166 0.00000 -0.00001 -0.00003 -0.00004 2.10163 A9 2.09765 0.00000 -0.00002 0.00001 -0.00001 2.09764 A10 2.10260 0.00000 -0.00001 -0.00003 -0.00003 2.10257 A11 2.08629 0.00000 -0.00002 0.00002 0.00000 2.08629 A12 2.09429 0.00000 0.00003 0.00001 0.00003 2.09432 A13 2.10260 0.00000 -0.00001 -0.00003 -0.00003 2.10257 A14 2.09429 0.00000 0.00003 0.00001 0.00003 2.09432 A15 2.08629 0.00000 -0.00002 0.00002 0.00000 2.08629 A16 2.08387 0.00000 0.00004 0.00004 0.00005 2.08392 A17 2.10166 0.00000 -0.00001 -0.00003 -0.00004 2.10163 A18 2.09765 0.00000 -0.00002 0.00001 -0.00001 2.09764 A19 1.94500 -0.00002 -0.00290 0.00074 -0.00209 1.94292 A20 1.95005 0.00001 0.00262 -0.00099 0.00170 1.95176 A21 1.83629 0.00001 0.00066 0.00042 0.00084 1.83713 A22 1.81668 0.00000 -0.00011 0.00003 -0.00011 1.81657 A23 1.95788 0.00000 -0.00260 0.00050 -0.00203 1.95584 A24 1.96137 -0.00001 0.00228 -0.00072 0.00162 1.96299 A25 1.94500 -0.00002 -0.00290 0.00074 -0.00209 1.94292 A26 1.95005 0.00001 0.00262 -0.00099 0.00170 1.95176 A27 1.83629 0.00001 0.00066 0.00042 0.00084 1.83713 A28 1.81668 0.00000 -0.00011 0.00003 -0.00011 1.81657 A29 1.95788 0.00000 -0.00260 0.00050 -0.00203 1.95584 A30 1.96137 -0.00001 0.00228 -0.00072 0.00162 1.96299 A31 1.72063 0.00000 0.00037 0.00045 0.00051 1.72113 A32 1.90927 0.00003 0.00143 0.00037 0.00187 1.91114 A33 1.90849 -0.00003 -0.00149 -0.00059 -0.00200 1.90649 A34 1.90927 0.00003 0.00143 0.00037 0.00187 1.91114 A35 1.90849 -0.00003 -0.00149 -0.00059 -0.00200 1.90649 A36 2.07458 0.00000 -0.00015 0.00006 -0.00014 2.07444 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.13821 -0.00002 -0.00703 0.00076 -0.00627 3.13871 D3 3.13821 0.00002 0.00703 -0.00076 0.00627 -3.13871 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00099 0.00002 -0.00412 0.00358 -0.00054 -0.00153 D6 -3.14042 -0.00004 0.00206 -0.00503 -0.00297 3.13979 D7 -3.13887 -0.00001 -0.01182 0.00441 -0.00741 3.13691 D8 0.00487 -0.00006 -0.00564 -0.00419 -0.00983 -0.00496 D9 2.07613 0.00004 0.00930 0.01384 0.02312 2.09924 D10 -2.18285 0.00004 0.00898 0.01372 0.02272 -2.16012 D11 -0.04981 0.00004 0.01367 0.01255 0.02623 -0.02358 D12 -1.06901 0.00007 0.01667 0.01304 0.02969 -1.03932 D13 0.95520 0.00007 0.01635 0.01293 0.02930 0.98449 D14 3.08824 0.00007 0.02104 0.01175 0.03280 3.12104 D15 0.00099 -0.00002 0.00412 -0.00358 0.00054 0.00153 D16 3.14042 0.00004 -0.00206 0.00503 0.00297 -3.13979 D17 3.13887 0.00001 0.01182 -0.00441 0.00741 -3.13691 D18 -0.00487 0.00006 0.00564 0.00419 0.00983 0.00496 D19 -2.07613 -0.00004 -0.00930 -0.01384 -0.02312 -2.09924 D20 2.18285 -0.00004 -0.00898 -0.01372 -0.02272 2.16012 D21 0.04981 -0.00004 -0.01367 -0.01255 -0.02623 0.02358 D22 1.06901 -0.00007 -0.01667 -0.01304 -0.02969 1.03932 D23 -0.95520 -0.00007 -0.01635 -0.01293 -0.02930 -0.98449 D24 -3.08824 -0.00007 -0.02104 -0.01175 -0.03280 -3.12104 D25 -0.00099 0.00002 -0.00413 0.00359 -0.00054 -0.00153 D26 3.14153 0.00002 -0.00416 0.00358 -0.00058 3.14095 D27 -3.14043 -0.00004 0.00203 -0.00500 -0.00297 3.13979 D28 0.00209 -0.00004 0.00200 -0.00500 -0.00300 -0.00091 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -3.14066 0.00000 -0.00003 -0.00001 -0.00004 -3.14070 D31 3.14066 0.00000 0.00003 0.00001 0.00004 3.14070 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00099 -0.00002 0.00413 -0.00359 0.00054 0.00153 D34 3.14043 0.00004 -0.00203 0.00500 0.00297 -3.13979 D35 -3.14153 -0.00002 0.00416 -0.00358 0.00058 -3.14095 D36 -0.00209 0.00004 -0.00200 0.00500 0.00300 0.00091 D37 0.06901 -0.00006 -0.01895 -0.01739 -0.03634 0.03267 D38 -1.92331 -0.00009 -0.02116 -0.01813 -0.03926 -1.96257 D39 2.06022 -0.00010 -0.02091 -0.01804 -0.03897 2.02124 D40 -2.04854 -0.00005 -0.01436 -0.01885 -0.03319 -2.08172 D41 2.24233 -0.00008 -0.01657 -0.01958 -0.03610 2.20622 D42 -0.05733 -0.00009 -0.01632 -0.01949 -0.03582 -0.09315 D43 2.19472 -0.00005 -0.01400 -0.01874 -0.03276 2.16196 D44 0.20240 -0.00008 -0.01621 -0.01948 -0.03568 0.16672 D45 -2.09726 -0.00009 -0.01596 -0.01939 -0.03540 -2.13265 D46 -0.06901 0.00006 0.01895 0.01739 0.03634 -0.03267 D47 1.92331 0.00009 0.02116 0.01813 0.03926 1.96257 D48 -2.06022 0.00010 0.02091 0.01804 0.03897 -2.02124 D49 2.04854 0.00005 0.01436 0.01885 0.03319 2.08172 D50 -2.24233 0.00008 0.01657 0.01958 0.03610 -2.20622 D51 0.05733 0.00009 0.01632 0.01949 0.03582 0.09315 D52 -2.19472 0.00005 0.01400 0.01874 0.03276 -2.16196 D53 -0.20240 0.00008 0.01621 0.01948 0.03568 -0.16672 D54 2.09726 0.00009 0.01596 0.01939 0.03540 2.13265 Item Value Threshold Converged? Maximum Force 0.000122 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.098005 0.001800 NO RMS Displacement 0.023819 0.001200 NO Predicted change in Energy=-3.523899D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.745060 0.709632 -0.083638 2 6 0 -0.745044 -0.709619 -0.083889 3 6 0 -1.946601 -1.408973 -0.173623 4 6 0 -3.151845 -0.697876 -0.265251 5 6 0 -3.151861 0.697898 -0.265003 6 6 0 -1.946634 1.408990 -0.173124 7 6 0 0.597819 1.349262 0.012729 8 6 0 0.597850 -1.349252 0.012251 9 1 0 -1.952065 -2.497387 -0.172528 10 1 0 -4.092675 -1.242507 -0.336124 11 1 0 -4.092703 1.242532 -0.335684 12 1 0 -1.952122 2.497403 -0.171643 13 1 0 0.802167 1.993709 -0.868050 14 1 0 0.802213 -1.993383 -0.868756 15 1 0 0.663223 2.043120 0.875857 16 1 0 0.663270 -2.043415 0.875133 17 16 0 1.751529 -0.000004 0.135767 18 8 0 2.355749 -0.000230 1.449637 19 8 0 2.610912 0.000212 -1.027881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419251 0.000000 3 C 2.437270 1.393158 0.000000 4 C 2.794042 2.413652 1.402379 0.000000 5 C 2.413652 2.794042 2.428973 1.395775 0.000000 6 C 1.393158 2.437270 2.817964 2.428973 1.402379 7 C 1.490550 2.460001 3.757215 4.281124 3.815954 8 C 2.460001 1.490550 2.551931 3.815954 4.281124 9 H 3.427788 2.158905 1.088428 2.164788 3.414368 10 H 3.883441 3.399150 2.158645 1.089407 2.157629 11 H 3.399150 3.883441 3.415040 2.157629 1.089407 12 H 2.158905 3.427788 3.906381 3.414368 2.164788 13 H 2.158256 3.211970 4.429019 4.821018 4.204418 14 H 3.211970 2.158256 2.894948 4.204418 4.821018 15 H 2.163813 3.237577 4.453038 4.834246 4.203100 16 H 3.237577 2.163813 2.883372 4.203100 4.834246 17 S 2.604742 2.604742 3.969520 4.968996 4.968996 18 O 3.531268 3.531268 4.809340 5.810434 5.810434 19 O 3.557727 3.557727 4.846286 5.854767 5.854767 6 7 8 9 10 6 C 0.000000 7 C 2.551931 0.000000 8 C 3.757215 2.698514 0.000000 9 H 3.906381 4.618759 2.802574 0.000000 10 H 3.415040 5.370260 4.704656 2.486705 0.000000 11 H 2.158645 4.704656 5.370260 4.312302 2.485039 12 H 1.088428 2.802574 4.618759 4.994791 4.312302 13 H 2.894948 1.110335 3.462957 5.314084 5.891988 14 H 4.429019 3.462957 1.110335 2.885273 4.980707 15 H 2.883372 1.109373 3.501183 5.343693 5.906167 16 H 4.453038 3.501183 1.109373 2.853709 4.972686 17 S 3.969520 1.779523 1.779523 4.477564 5.993431 18 O 4.809340 2.641240 2.641240 5.236838 6.805466 19 O 4.846286 2.637299 2.637299 5.271658 6.852806 11 12 13 14 15 11 H 0.000000 12 H 2.486705 0.000000 13 H 4.980707 2.885273 0.000000 14 H 5.891988 5.314084 3.987093 0.000000 15 H 4.972686 2.853709 1.750131 4.399586 0.000000 16 H 5.906167 5.343693 4.399586 1.750131 4.086536 17 S 5.993431 4.477564 2.425660 2.425660 2.430330 18 O 6.805466 5.236838 3.429443 3.429443 2.714618 19 O 6.852806 5.271658 2.696504 2.696504 3.404583 16 17 18 19 16 H 0.000000 17 S 2.430330 0.000000 18 O 2.714618 1.446146 0.000000 19 O 3.404583 1.446587 2.490623 0.000000 Stoichiometry C8H8O2S Framework group CS[SG(O2S),X(C8H8)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.009029 0.698685 0.709625 2 6 0 0.009029 0.698685 -0.709625 3 6 0 0.000499 1.903557 -1.408982 4 6 0 -0.006192 3.112261 -0.697887 5 6 0 -0.006192 3.112261 0.697887 6 6 0 0.000499 1.903557 1.408982 7 6 0 0.022443 -0.647580 1.349257 8 6 0 0.022443 -0.647580 -1.349257 9 1 0 -0.001230 1.908910 -2.497395 10 1 0 -0.012260 4.055736 -1.242519 11 1 0 -0.012260 4.055736 1.242519 12 1 0 -0.001230 1.908910 2.497395 13 1 0 0.917051 -0.779528 1.993546 14 1 0 0.917051 -0.779528 -1.993546 15 1 0 -0.832370 -0.783048 2.043268 16 1 0 -0.832370 -0.783048 -2.043268 17 16 0 -0.006480 -1.807482 0.000000 18 8 0 -1.266787 -2.516681 0.000000 19 8 0 1.223281 -2.569257 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5277493 0.6758373 0.6000041 Standard basis: VSTO-6G (5D, 7F) There are 33 symmetry adapted cartesian basis functions of A' symmetry. There are 25 symmetry adapted cartesian basis functions of A" symmetry. There are 32 symmetry adapted basis functions of A' symmetry. There are 25 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 340.9569474346 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= T EigKep= 7.07D-01 NBF= 32 25 NBsUse= 57 1.00D-06 EigRej= -1.00D+00 NBFU= 32 25 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hjt14\Desktop\Year 3\Year 3 lab\Computational Lab - Transition State\TS Tutorial\method3\Cheletropic\cheletropic_sem_IRCproduct_opt_fre_sem.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000000 0.000000 -0.002246 Ang= -0.26 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (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') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902527. 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. Fock symm off for IB=2 I1= 1 I= 33 J= 22 Cut=1.00D-07 Err=2.71D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.101622823447 A.U. after 13 cycles NFock= 12 Conv=0.54D-08 -V/T= 0.9971 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000018928 -0.000042037 0.000035176 2 6 0.000018927 0.000042025 0.000035191 3 6 -0.000023121 -0.000011639 0.000030862 4 6 0.000004126 0.000007181 0.000080991 5 6 0.000004126 -0.000007210 0.000080988 6 6 -0.000023121 0.000011627 0.000030866 7 6 0.000025197 -0.000005652 -0.000297234 8 6 0.000025197 0.000005758 -0.000297232 9 1 0.000002941 -0.000000030 -0.000040252 10 1 -0.000004193 -0.000000478 -0.000018012 11 1 -0.000004193 0.000000484 -0.000018012 12 1 0.000002941 0.000000045 -0.000040252 13 1 0.000091191 0.000214656 0.000083887 14 1 0.000091195 -0.000214684 0.000083811 15 1 -0.000102871 -0.000168122 0.000151706 16 1 -0.000102874 0.000168066 0.000151765 17 16 -0.000062739 -0.000000001 -0.000000098 18 8 -0.000067002 -0.000000006 0.000030037 19 8 0.000105344 0.000000016 -0.000084188 ------------------------------------------------------------------- Cartesian Forces: Max 0.000297234 RMS 0.000091699 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000165027 RMS 0.000064618 Search for a local minimum. Step number 3 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.39D-05 DEPred=-3.52D-05 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 1.81D-01 DXNew= 5.0454D-01 5.4438D-01 Trust test= 1.25D+00 RLast= 1.81D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00135 0.01194 0.01490 0.01624 0.02080 Eigenvalues --- 0.02100 0.02104 0.02135 0.02164 0.02481 Eigenvalues --- 0.03175 0.05812 0.05988 0.06304 0.07008 Eigenvalues --- 0.08105 0.08577 0.08617 0.09194 0.09345 Eigenvalues --- 0.10831 0.13495 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22542 0.23263 0.24058 Eigenvalues --- 0.24653 0.27384 0.27462 0.32143 0.32602 Eigenvalues --- 0.32617 0.32625 0.32994 0.33102 0.34878 Eigenvalues --- 0.34879 0.34995 0.34996 0.38724 0.41783 Eigenvalues --- 0.44108 0.45686 0.46113 0.46665 0.97562 Eigenvalues --- 0.97594 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-2.06370700D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.47592 -0.79915 0.32322 Iteration 1 RMS(Cart)= 0.01268364 RMS(Int)= 0.00008431 Iteration 2 RMS(Cart)= 0.00010195 RMS(Int)= 0.00002558 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002558 ClnCor: largest displacement from symmetrization is 2.45D-09 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68199 -0.00001 -0.00003 0.00000 -0.00003 2.68197 R2 2.63269 0.00002 0.00002 0.00003 0.00004 2.63273 R3 2.81673 0.00001 -0.00007 0.00006 0.00000 2.81673 R4 2.63269 0.00002 0.00002 0.00003 0.00004 2.63273 R5 2.81673 0.00001 -0.00007 0.00006 0.00000 2.81673 R6 2.65011 0.00000 0.00002 -0.00007 -0.00005 2.65006 R7 2.05683 0.00000 0.00001 -0.00001 0.00000 2.05683 R8 2.63763 -0.00001 0.00003 -0.00006 -0.00002 2.63761 R9 2.05868 0.00001 0.00000 0.00000 -0.00001 2.05868 R10 2.65011 0.00000 0.00002 -0.00007 -0.00005 2.65006 R11 2.05868 0.00001 0.00000 0.00000 -0.00001 2.05868 R12 2.05683 0.00000 0.00001 -0.00001 0.00000 2.05683 R13 2.09823 0.00007 0.00041 -0.00003 0.00038 2.09861 R14 2.09641 0.00001 -0.00038 0.00023 -0.00015 2.09626 R15 3.36281 0.00000 -0.00009 0.00004 -0.00006 3.36275 R16 2.09823 0.00007 0.00041 -0.00003 0.00038 2.09861 R17 2.09641 0.00001 -0.00038 0.00023 -0.00015 2.09626 R18 3.36281 0.00000 -0.00009 0.00004 -0.00006 3.36275 R19 2.73282 0.00000 -0.00010 0.00001 -0.00009 2.73272 R20 2.73365 0.00013 0.00003 0.00011 0.00013 2.73379 A1 2.09670 0.00000 0.00000 -0.00003 -0.00002 2.09668 A2 2.01432 0.00002 0.00006 0.00011 0.00010 2.01442 A3 2.17216 -0.00001 -0.00006 -0.00008 -0.00009 2.17208 A4 2.09670 0.00000 0.00000 -0.00003 -0.00002 2.09668 A5 2.01432 0.00002 0.00006 0.00011 0.00010 2.01442 A6 2.17216 -0.00001 -0.00006 -0.00008 -0.00009 2.17208 A7 2.08392 0.00000 0.00001 0.00001 0.00001 2.08393 A8 2.10163 0.00000 -0.00001 0.00000 -0.00001 2.10162 A9 2.09764 0.00000 0.00000 -0.00001 -0.00001 2.09764 A10 2.10257 0.00000 -0.00001 0.00001 0.00000 2.10257 A11 2.08629 0.00000 0.00001 0.00000 0.00001 2.08630 A12 2.09432 0.00000 0.00001 -0.00001 -0.00001 2.09431 A13 2.10257 0.00000 -0.00001 0.00001 0.00000 2.10257 A14 2.09432 0.00000 0.00001 -0.00001 -0.00001 2.09431 A15 2.08629 0.00000 0.00001 0.00000 0.00001 2.08630 A16 2.08392 0.00000 0.00001 0.00001 0.00001 2.08393 A17 2.10163 0.00000 -0.00001 0.00000 -0.00001 2.10162 A18 2.09764 0.00000 0.00000 -0.00001 -0.00001 2.09764 A19 1.94292 0.00014 -0.00032 0.00182 0.00153 1.94445 A20 1.95176 -0.00012 0.00020 -0.00180 -0.00156 1.95019 A21 1.83713 -0.00003 0.00025 -0.00006 0.00008 1.83721 A22 1.81657 0.00000 -0.00003 0.00007 0.00002 1.81660 A23 1.95584 0.00007 -0.00037 0.00118 0.00084 1.95668 A24 1.96299 -0.00005 0.00024 -0.00117 -0.00090 1.96209 A25 1.94292 0.00014 -0.00032 0.00182 0.00153 1.94445 A26 1.95176 -0.00012 0.00020 -0.00180 -0.00156 1.95019 A27 1.83713 -0.00003 0.00025 -0.00006 0.00008 1.83721 A28 1.81657 0.00000 -0.00003 0.00007 0.00002 1.81660 A29 1.95584 0.00007 -0.00037 0.00118 0.00084 1.95668 A30 1.96299 -0.00005 0.00024 -0.00117 -0.00090 1.96209 A31 1.72113 0.00003 0.00015 0.00025 0.00027 1.72141 A32 1.91114 -0.00009 0.00056 -0.00105 -0.00045 1.91069 A33 1.90649 0.00006 -0.00061 0.00090 0.00032 1.90681 A34 1.91114 -0.00009 0.00056 -0.00105 -0.00045 1.91069 A35 1.90649 0.00006 -0.00061 0.00090 0.00032 1.90681 A36 2.07444 0.00002 -0.00003 0.00009 0.00004 2.07447 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.13871 0.00007 -0.00136 0.00201 0.00065 3.13936 D3 -3.13871 -0.00007 0.00136 -0.00201 -0.00065 -3.13936 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00153 0.00001 0.00069 -0.00206 -0.00136 -0.00289 D6 3.13979 0.00000 -0.00189 0.00236 0.00047 3.14026 D7 3.13691 0.00009 -0.00079 0.00014 -0.00065 3.13625 D8 -0.00496 0.00008 -0.00338 0.00455 0.00118 -0.00378 D9 2.09924 0.00012 0.00885 0.00781 0.01665 2.11589 D10 -2.16012 0.00013 0.00874 0.00791 0.01666 -2.14346 D11 -0.02358 -0.00002 0.00932 0.00539 0.01472 -0.00887 D12 -1.03932 0.00005 0.01028 0.00570 0.01597 -1.02336 D13 0.98449 0.00006 0.01016 0.00581 0.01598 1.00048 D14 3.12104 -0.00009 0.01074 0.00329 0.01404 3.13507 D15 0.00153 -0.00001 -0.00069 0.00206 0.00136 0.00289 D16 -3.13979 0.00000 0.00189 -0.00236 -0.00047 -3.14026 D17 -3.13691 -0.00009 0.00079 -0.00014 0.00065 -3.13625 D18 0.00496 -0.00008 0.00338 -0.00455 -0.00118 0.00378 D19 -2.09924 -0.00012 -0.00885 -0.00781 -0.01665 -2.11589 D20 2.16012 -0.00013 -0.00874 -0.00791 -0.01666 2.14346 D21 0.02358 0.00002 -0.00932 -0.00539 -0.01472 0.00887 D22 1.03932 -0.00005 -0.01028 -0.00570 -0.01597 1.02336 D23 -0.98449 -0.00006 -0.01016 -0.00581 -0.01598 -1.00048 D24 -3.12104 0.00009 -0.01074 -0.00329 -0.01404 -3.13507 D25 -0.00153 0.00001 0.00070 -0.00207 -0.00137 -0.00290 D26 3.14095 0.00000 0.00069 -0.00303 -0.00234 3.13861 D27 3.13979 0.00000 -0.00188 0.00234 0.00046 3.14024 D28 -0.00091 -0.00001 -0.00189 0.00138 -0.00051 -0.00143 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -3.14070 -0.00002 -0.00001 -0.00096 -0.00097 3.14151 D31 3.14070 0.00002 0.00001 0.00096 0.00097 -3.14151 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00153 -0.00001 -0.00070 0.00207 0.00137 0.00290 D34 -3.13979 0.00000 0.00188 -0.00234 -0.00046 -3.14024 D35 -3.14095 0.00000 -0.00069 0.00303 0.00234 -3.13861 D36 0.00091 0.00001 0.00189 -0.00138 0.00051 0.00143 D37 0.03267 0.00003 -0.01291 -0.00747 -0.02039 0.01228 D38 -1.96257 0.00014 -0.01379 -0.00608 -0.01986 -1.98243 D39 2.02124 0.00013 -0.01371 -0.00608 -0.01981 2.00144 D40 -2.08172 -0.00016 -0.01247 -0.01031 -0.02278 -2.10450 D41 2.20622 -0.00004 -0.01335 -0.00892 -0.02225 2.18397 D42 -0.09315 -0.00005 -0.01327 -0.00892 -0.02220 -0.11535 D43 2.16196 -0.00017 -0.01235 -0.01041 -0.02277 2.13918 D44 0.16672 -0.00005 -0.01323 -0.00902 -0.02225 0.14447 D45 -2.13265 -0.00006 -0.01316 -0.00902 -0.02219 -2.15485 D46 -0.03267 -0.00003 0.01291 0.00747 0.02039 -0.01228 D47 1.96257 -0.00014 0.01379 0.00608 0.01986 1.98243 D48 -2.02124 -0.00013 0.01371 0.00608 0.01981 -2.00144 D49 2.08172 0.00016 0.01247 0.01031 0.02278 2.10450 D50 -2.20622 0.00004 0.01335 0.00892 0.02225 -2.18397 D51 0.09315 0.00005 0.01327 0.00892 0.02220 0.11535 D52 -2.16196 0.00017 0.01235 0.01041 0.02277 -2.13918 D53 -0.16672 0.00005 0.01323 0.00902 0.02225 -0.14447 D54 2.13265 0.00006 0.01316 0.00902 0.02219 2.15485 Item Value Threshold Converged? Maximum Force 0.000165 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.050087 0.001800 NO RMS Displacement 0.012683 0.001200 NO Predicted change in Energy=-9.613219D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.745331 0.709624 -0.080211 2 6 0 -0.745315 -0.709613 -0.080462 3 6 0 -1.946598 -1.408958 -0.174175 4 6 0 -3.151375 -0.697870 -0.271453 5 6 0 -3.151391 0.697894 -0.271206 6 6 0 -1.946630 1.408975 -0.173676 7 6 0 0.597092 1.349393 0.021467 8 6 0 0.597123 -1.349387 0.020990 9 1 0 -1.952042 -2.497371 -0.173537 10 1 0 -4.091791 -1.242490 -0.347655 11 1 0 -4.091820 1.242519 -0.347215 12 1 0 -1.952099 2.497388 -0.172653 13 1 0 0.799424 2.007728 -0.849711 14 1 0 0.799470 -2.007409 -0.850422 15 1 0 0.662789 2.029883 0.895053 16 1 0 0.662836 -2.030184 0.894334 17 16 0 1.752613 -0.000002 0.123914 18 8 0 2.379252 -0.000226 1.427186 19 8 0 2.591915 0.000216 -1.054385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419237 0.000000 3 C 2.437265 1.393179 0.000000 4 C 2.794040 2.413657 1.402354 0.000000 5 C 2.413657 2.794040 2.428943 1.395764 0.000000 6 C 1.393179 2.437265 2.817933 2.428943 1.402354 7 C 1.490551 2.460071 3.757278 4.281132 3.815918 8 C 2.460071 1.490551 2.551892 3.815918 4.281132 9 H 3.427781 2.158920 1.088427 2.164761 3.414337 10 H 3.883436 3.399155 2.158625 1.089404 2.157612 11 H 3.399155 3.883436 3.415004 2.157612 1.089404 12 H 2.158920 3.427781 3.906350 3.414337 2.164761 13 H 2.159508 3.218991 4.435169 4.823221 4.202294 14 H 3.218991 2.159508 2.890734 4.202294 4.823221 15 H 2.162643 3.230978 4.447221 4.832103 4.205036 16 H 3.230978 2.162643 2.887348 4.205036 4.832103 17 S 2.604796 2.604796 3.969657 4.969148 4.969148 18 O 3.541066 3.541066 4.823055 5.827513 5.827513 19 O 3.548166 3.548166 4.833078 5.838295 5.838295 6 7 8 9 10 6 C 0.000000 7 C 2.551892 0.000000 8 C 3.757278 2.698781 0.000000 9 H 3.906350 4.618843 2.802490 0.000000 10 H 3.415004 5.370264 4.704598 2.486679 0.000000 11 H 2.158625 4.704598 5.370264 4.312261 2.485010 12 H 1.088427 2.802490 4.618843 4.994759 4.312261 13 H 2.890734 1.110538 3.474085 5.322001 5.894062 14 H 4.435169 3.474085 1.110538 2.875597 4.976175 15 H 2.887348 1.109294 3.491098 5.336221 5.904133 16 H 4.447221 3.491098 1.109294 2.862900 4.976894 17 S 3.969657 1.779492 1.779492 4.477701 5.993598 18 O 4.823055 2.640759 2.640759 5.249586 6.824051 19 O 4.833078 2.637623 2.637623 5.259409 6.834890 11 12 13 14 15 11 H 0.000000 12 H 2.486679 0.000000 13 H 4.976175 2.875597 0.000000 14 H 5.894062 5.322001 4.015137 0.000000 15 H 4.976894 2.862900 1.750246 4.400578 0.000000 16 H 5.904133 5.336221 4.400578 1.750246 4.060067 17 S 5.993598 4.477701 2.426416 2.426416 2.429568 18 O 6.824051 5.249586 3.422278 3.422278 2.711226 19 O 6.834890 5.259409 2.699077 2.699077 3.411946 16 17 18 19 16 H 0.000000 17 S 2.429568 0.000000 18 O 2.711226 1.446096 0.000000 19 O 3.411946 1.446657 2.490667 0.000000 Stoichiometry C8H8O2S Framework group CS[SG(O2S),X(C8H8)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000860 0.698725 0.709618 2 6 0 0.000860 0.698725 -0.709618 3 6 0 -0.002662 1.903652 -1.408966 4 6 0 -0.002662 3.112352 -0.697882 5 6 0 -0.002662 3.112352 0.697882 6 6 0 -0.002662 1.903652 1.408966 7 6 0 0.007806 -0.647523 1.349390 8 6 0 0.007806 -0.647523 -1.349390 9 1 0 -0.003930 1.909024 -2.497379 10 1 0 -0.002588 4.055849 -1.242505 11 1 0 -0.002588 4.055849 1.242505 12 1 0 -0.003930 1.909024 2.497379 13 1 0 0.892573 -0.778991 2.007568 14 1 0 0.892573 -0.778991 -2.007568 15 1 0 -0.857523 -0.783403 2.030034 16 1 0 -0.857523 -0.783403 -2.030034 17 16 0 -0.001429 -1.807546 0.000000 18 8 0 -1.249964 -2.537171 0.000000 19 8 0 1.240674 -2.549164 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5277320 0.6758077 0.5999656 Standard basis: VSTO-6G (5D, 7F) There are 33 symmetry adapted cartesian basis functions of A' symmetry. There are 25 symmetry adapted cartesian basis functions of A" symmetry. There are 32 symmetry adapted basis functions of A' symmetry. There are 25 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 340.9542658228 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= T EigKep= 7.07D-01 NBF= 32 25 NBsUse= 57 1.00D-06 EigRej= -1.00D+00 NBFU= 32 25 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hjt14\Desktop\Year 3\Year 3 lab\Computational Lab - Transition State\TS Tutorial\method3\Cheletropic\cheletropic_sem_IRCproduct_opt_fre_sem.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 -0.001257 Ang= -0.14 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (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') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902527. 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. Fock symm off for IB=2 I1= 1 I= 33 J= 22 Cut=1.00D-07 Err=1.20D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.101637688960 A.U. after 13 cycles NFock= 12 Conv=0.15D-08 -V/T= 0.9971 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000017696 -0.000039814 0.000089385 2 6 0.000017695 0.000039783 0.000089399 3 6 0.000004482 -0.000015289 -0.000114653 4 6 -0.000005833 -0.000005375 0.000068003 5 6 -0.000005833 0.000005351 0.000068005 6 6 0.000004481 0.000015330 -0.000114648 7 6 0.000029510 0.000020713 -0.000404804 8 6 0.000029511 -0.000020569 -0.000404811 9 1 0.000002113 -0.000001088 -0.000002100 10 1 -0.000010481 -0.000002456 0.000026966 11 1 -0.000010481 0.000002446 0.000026967 12 1 0.000002113 0.000001088 -0.000002099 13 1 0.000019736 0.000051549 0.000169725 14 1 0.000019738 -0.000051609 0.000169707 15 1 -0.000049982 -0.000040116 0.000191341 16 1 -0.000049983 0.000040047 0.000191355 17 16 -0.000035911 0.000000044 -0.000248000 18 8 -0.000037174 -0.000000029 0.000158563 19 8 0.000058601 -0.000000007 0.000041698 ------------------------------------------------------------------- Cartesian Forces: Max 0.000404811 RMS 0.000104933 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000126794 RMS 0.000056066 Search for a local minimum. Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.49D-05 DEPred=-9.61D-06 R= 1.55D+00 TightC=F SS= 1.41D+00 RLast= 1.07D-01 DXNew= 8.4853D-01 3.2070D-01 Trust test= 1.55D+00 RLast= 1.07D-01 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00103 0.01194 0.01472 0.01624 0.02100 Eigenvalues --- 0.02103 0.02104 0.02135 0.02140 0.02603 Eigenvalues --- 0.03175 0.05813 0.05872 0.05988 0.06568 Eigenvalues --- 0.08107 0.08578 0.08617 0.09197 0.09344 Eigenvalues --- 0.10650 0.13497 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22542 0.23247 0.24061 Eigenvalues --- 0.24653 0.27387 0.27464 0.32145 0.32602 Eigenvalues --- 0.32616 0.32617 0.33078 0.33605 0.34878 Eigenvalues --- 0.34879 0.34995 0.34996 0.38727 0.41783 Eigenvalues --- 0.44111 0.45686 0.46113 0.46664 0.97519 Eigenvalues --- 0.97793 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-1.38060968D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.77571 -0.68682 -0.69064 0.60175 Iteration 1 RMS(Cart)= 0.00744617 RMS(Int)= 0.00003520 Iteration 2 RMS(Cart)= 0.00003963 RMS(Int)= 0.00001134 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001134 ClnCor: largest displacement from symmetrization is 1.41D-08 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68197 -0.00001 -0.00002 -0.00003 -0.00005 2.68192 R2 2.63273 0.00002 0.00005 0.00000 0.00005 2.63277 R3 2.81673 0.00000 -0.00001 0.00001 -0.00001 2.81673 R4 2.63273 0.00002 0.00005 0.00000 0.00005 2.63277 R5 2.81673 0.00000 -0.00001 0.00001 -0.00001 2.81673 R6 2.65006 0.00001 0.00000 -0.00001 -0.00001 2.65006 R7 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 R8 2.63761 0.00001 0.00000 0.00003 0.00003 2.63764 R9 2.05868 0.00001 0.00001 0.00001 0.00003 2.05870 R10 2.65006 0.00001 0.00000 -0.00001 -0.00001 2.65006 R11 2.05868 0.00001 0.00001 0.00001 0.00003 2.05870 R12 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 R13 2.09861 -0.00010 0.00044 -0.00099 -0.00055 2.09806 R14 2.09626 0.00012 -0.00016 0.00083 0.00067 2.09693 R15 3.36275 0.00001 -0.00004 0.00004 0.00001 3.36276 R16 2.09861 -0.00010 0.00044 -0.00099 -0.00055 2.09806 R17 2.09626 0.00012 -0.00016 0.00083 0.00067 2.09693 R18 3.36275 0.00001 -0.00004 0.00004 0.00001 3.36276 R19 2.73272 0.00013 -0.00005 0.00024 0.00018 2.73291 R20 2.73379 0.00000 0.00015 -0.00016 0.00000 2.73378 A1 2.09668 0.00000 0.00000 0.00000 0.00000 2.09668 A2 2.01442 0.00001 0.00003 0.00003 0.00009 2.01452 A3 2.17208 -0.00001 -0.00005 -0.00003 -0.00009 2.17198 A4 2.09668 0.00000 0.00000 0.00000 0.00000 2.09668 A5 2.01442 0.00001 0.00003 0.00003 0.00009 2.01452 A6 2.17208 -0.00001 -0.00005 -0.00003 -0.00009 2.17198 A7 2.08393 0.00000 0.00000 0.00001 0.00001 2.08393 A8 2.10162 0.00000 0.00000 -0.00002 -0.00002 2.10160 A9 2.09764 0.00000 0.00000 0.00001 0.00001 2.09765 A10 2.10257 0.00000 0.00000 -0.00001 -0.00001 2.10257 A11 2.08630 0.00000 0.00001 0.00001 0.00002 2.08632 A12 2.09431 0.00000 -0.00002 0.00000 -0.00001 2.09430 A13 2.10257 0.00000 0.00000 -0.00001 -0.00001 2.10257 A14 2.09431 0.00000 -0.00002 0.00000 -0.00001 2.09430 A15 2.08630 0.00000 0.00001 0.00001 0.00002 2.08632 A16 2.08393 0.00000 0.00000 0.00001 0.00001 2.08393 A17 2.10162 0.00000 0.00000 -0.00002 -0.00002 2.10160 A18 2.09764 0.00000 0.00000 0.00001 0.00001 2.09765 A19 1.94445 0.00010 0.00225 0.00019 0.00243 1.94688 A20 1.95019 -0.00008 -0.00219 -0.00022 -0.00243 1.94777 A21 1.83721 -0.00002 -0.00015 -0.00003 -0.00013 1.83708 A22 1.81660 0.00000 0.00006 0.00003 0.00010 1.81670 A23 1.95668 0.00005 0.00159 0.00028 0.00186 1.95854 A24 1.96209 -0.00004 -0.00153 -0.00026 -0.00181 1.96028 A25 1.94445 0.00010 0.00225 0.00019 0.00243 1.94688 A26 1.95019 -0.00008 -0.00219 -0.00022 -0.00243 1.94777 A27 1.83721 -0.00002 -0.00015 -0.00003 -0.00013 1.83708 A28 1.81660 0.00000 0.00006 0.00003 0.00010 1.81670 A29 1.95668 0.00005 0.00159 0.00028 0.00186 1.95854 A30 1.96209 -0.00004 -0.00153 -0.00026 -0.00181 1.96028 A31 1.72141 0.00002 0.00009 0.00003 0.00018 1.72159 A32 1.91069 -0.00008 -0.00080 -0.00065 -0.00146 1.90923 A33 1.90681 0.00006 0.00071 0.00061 0.00131 1.90812 A34 1.91069 -0.00008 -0.00080 -0.00065 -0.00146 1.90923 A35 1.90681 0.00006 0.00071 0.00061 0.00131 1.90812 A36 2.07447 0.00001 0.00008 0.00004 0.00013 2.07460 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.13936 0.00005 0.00297 -0.00077 0.00220 3.14155 D3 -3.13936 -0.00005 -0.00297 0.00077 -0.00220 -3.14155 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00289 0.00005 0.00067 0.00143 0.00210 -0.00079 D6 3.14026 -0.00001 -0.00079 0.00099 0.00021 3.14047 D7 3.13625 0.00011 0.00392 0.00059 0.00451 3.14076 D8 -0.00378 0.00004 0.00247 0.00015 0.00262 -0.00117 D9 2.11589 0.00009 0.01096 0.00169 0.01266 2.12855 D10 -2.14346 0.00009 0.01108 0.00172 0.01280 -2.13067 D11 -0.00887 -0.00002 0.00786 0.00126 0.00912 0.00025 D12 -1.02336 0.00003 0.00785 0.00250 0.01036 -1.01300 D13 1.00048 0.00004 0.00797 0.00253 0.01049 1.01097 D14 3.13507 -0.00007 0.00475 0.00207 0.00681 -3.14130 D15 0.00289 -0.00005 -0.00067 -0.00143 -0.00210 0.00079 D16 -3.14026 0.00001 0.00079 -0.00099 -0.00021 -3.14047 D17 -3.13625 -0.00011 -0.00392 -0.00059 -0.00451 -3.14076 D18 0.00378 -0.00004 -0.00247 -0.00015 -0.00262 0.00117 D19 -2.11589 -0.00009 -0.01096 -0.00169 -0.01266 -2.12855 D20 2.14346 -0.00009 -0.01108 -0.00172 -0.01280 2.13067 D21 0.00887 0.00002 -0.00786 -0.00126 -0.00912 -0.00025 D22 1.02336 -0.00003 -0.00785 -0.00250 -0.01036 1.01300 D23 -1.00048 -0.00004 -0.00797 -0.00253 -0.01049 -1.01097 D24 -3.13507 0.00007 -0.00475 -0.00207 -0.00681 3.14130 D25 -0.00290 0.00005 0.00067 0.00144 0.00211 -0.00080 D26 3.13861 0.00006 -0.00008 0.00216 0.00208 3.14070 D27 3.14024 -0.00001 -0.00078 0.00100 0.00022 3.14046 D28 -0.00143 -0.00001 -0.00152 0.00172 0.00020 -0.00123 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14151 0.00000 -0.00075 0.00072 -0.00002 3.14149 D31 -3.14151 0.00000 0.00075 -0.00072 0.00002 -3.14149 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00290 -0.00005 -0.00067 -0.00144 -0.00211 0.00080 D34 -3.14024 0.00001 0.00078 -0.00100 -0.00022 -3.14046 D35 -3.13861 -0.00006 0.00008 -0.00216 -0.00208 -3.14070 D36 0.00143 0.00001 0.00152 -0.00172 -0.00020 0.00123 D37 0.01228 0.00002 -0.01089 -0.00175 -0.01264 -0.00035 D38 -1.98243 0.00013 -0.00979 -0.00083 -0.01062 -1.99305 D39 2.00144 0.00012 -0.00983 -0.00086 -0.01068 1.99076 D40 -2.10450 -0.00011 -0.01444 -0.00212 -0.01657 -2.12107 D41 2.18397 -0.00001 -0.01334 -0.00121 -0.01456 2.16941 D42 -0.11535 -0.00001 -0.01338 -0.00123 -0.01461 -0.12996 D43 2.13918 -0.00012 -0.01455 -0.00218 -0.01673 2.12245 D44 0.14447 -0.00002 -0.01345 -0.00127 -0.01472 0.12975 D45 -2.15485 -0.00002 -0.01349 -0.00129 -0.01478 -2.16962 D46 -0.01228 -0.00002 0.01089 0.00175 0.01264 0.00035 D47 1.98243 -0.00013 0.00979 0.00083 0.01062 1.99305 D48 -2.00144 -0.00012 0.00983 0.00086 0.01068 -1.99076 D49 2.10450 0.00011 0.01444 0.00212 0.01657 2.12107 D50 -2.18397 0.00001 0.01334 0.00121 0.01456 -2.16941 D51 0.11535 0.00001 0.01338 0.00123 0.01461 0.12996 D52 -2.13918 0.00012 0.01455 0.00218 0.01673 -2.12245 D53 -0.14447 0.00002 0.01345 0.00127 0.01472 -0.12975 D54 2.15485 0.00002 0.01349 0.00129 0.01478 2.16962 Item Value Threshold Converged? Maximum Force 0.000127 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.026006 0.001800 NO RMS Displacement 0.007446 0.001200 NO Predicted change in Energy=-4.453037D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.745178 0.709610 -0.081431 2 6 0 -0.745162 -0.709599 -0.081683 3 6 0 -1.946321 -1.408957 -0.177244 4 6 0 -3.151155 -0.697878 -0.273818 5 6 0 -3.151171 0.697903 -0.273571 6 6 0 -1.946353 1.408975 -0.176745 7 6 0 0.596794 1.349503 0.025256 8 6 0 0.596825 -1.349498 0.024778 9 1 0 -1.951727 -2.497370 -0.176806 10 1 0 -4.091633 -1.242491 -0.349493 11 1 0 -4.091662 1.242521 -0.349053 12 1 0 -1.951784 2.497388 -0.175921 13 1 0 0.799369 2.018351 -0.837445 14 1 0 0.799416 -2.018037 -0.838159 15 1 0 0.660842 2.019571 0.907427 16 1 0 0.660888 -2.019877 0.906712 17 16 0 1.753141 -0.000001 0.116410 18 8 0 2.389407 -0.000223 1.415115 19 8 0 2.583587 0.000219 -1.068147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419209 0.000000 3 C 2.437263 1.393204 0.000000 4 C 2.794058 2.413681 1.402349 0.000000 5 C 2.413681 2.794058 2.428950 1.395781 0.000000 6 C 1.393204 2.437263 2.817932 2.428950 1.402349 7 C 1.490548 2.460118 3.757332 4.281160 3.815903 8 C 2.460118 1.490548 2.551850 3.815903 4.281160 9 H 3.427766 2.158929 1.088427 2.164766 3.414352 10 H 3.883467 3.399201 2.158644 1.089417 2.157629 11 H 3.399201 3.883467 3.415016 2.157629 1.089417 12 H 2.158929 3.427766 3.906349 3.414352 2.164766 13 H 2.161015 3.224665 4.440847 4.827237 4.203368 14 H 3.224665 2.161015 2.889093 4.203368 4.827237 15 H 2.161187 3.225454 4.441690 4.828166 4.203927 16 H 3.225454 2.161187 2.888897 4.203927 4.828166 17 S 2.604666 2.604666 3.969561 4.969047 4.969047 18 O 3.545298 3.545298 4.828941 5.834127 5.834127 19 O 3.543659 3.543659 4.826961 5.831428 5.831428 6 7 8 9 10 6 C 0.000000 7 C 2.551850 0.000000 8 C 3.757332 2.699001 0.000000 9 H 3.906349 4.618898 2.802385 0.000000 10 H 3.415016 5.370309 4.704590 2.486713 0.000000 11 H 2.158644 4.704590 5.370309 4.312282 2.485012 12 H 1.088427 2.802385 4.618898 4.994758 4.312282 13 H 2.889093 1.110246 3.482365 5.328857 5.898567 14 H 4.440847 3.482365 1.110246 2.869832 4.976206 15 H 2.888897 1.109649 3.483360 5.329525 5.899738 16 H 4.441690 3.483360 1.109649 2.868408 4.976830 17 S 3.969561 1.779496 1.779496 4.477597 5.993516 18 O 4.828941 2.639494 2.639494 5.255035 6.830882 19 O 4.826961 2.638834 2.638834 5.253714 6.827837 11 12 13 14 15 11 H 0.000000 12 H 2.486713 0.000000 13 H 4.976206 2.869832 0.000000 14 H 5.898567 5.328857 4.036388 0.000000 15 H 4.976830 2.868408 1.750363 4.400971 0.000000 16 H 5.899738 5.329525 4.400971 1.750363 4.039448 17 S 5.993516 4.477597 2.427604 2.427604 2.428476 18 O 6.830882 5.255035 3.417146 3.417146 2.706520 19 O 6.827837 5.253714 2.703611 2.703611 3.417254 16 17 18 19 16 H 0.000000 17 S 2.428476 0.000000 18 O 2.706520 1.446192 0.000000 19 O 3.417254 1.446656 2.490843 0.000000 Stoichiometry C8H8O2S Framework group CS[SG(O2S),X(C8H8)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000586 0.698652 0.709604 2 6 0 -0.000586 0.698652 -0.709604 3 6 0 -0.000540 1.903605 -1.408966 4 6 0 0.000475 3.112305 -0.697890 5 6 0 0.000475 3.112305 0.697890 6 6 0 -0.000540 1.903605 1.408966 7 6 0 -0.000586 -0.647552 1.349501 8 6 0 -0.000586 -0.647552 -1.349501 9 1 0 -0.001598 1.908956 -2.497379 10 1 0 0.001362 4.055821 -1.242506 11 1 0 0.001362 4.055821 1.242506 12 1 0 -0.001598 1.908956 2.497379 13 1 0 0.875562 -0.781193 2.018194 14 1 0 0.875562 -0.781193 -2.018194 15 1 0 -0.874800 -0.781235 2.019724 16 1 0 -0.874800 -0.781235 -2.019724 17 16 0 -0.000150 -1.807490 0.000000 18 8 0 -1.244409 -2.544572 0.000000 19 8 0 1.246432 -2.541552 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5275503 0.6758378 0.5999867 Standard basis: VSTO-6G (5D, 7F) There are 33 symmetry adapted cartesian basis functions of A' symmetry. There are 25 symmetry adapted cartesian basis functions of A" symmetry. There are 32 symmetry adapted basis functions of A' symmetry. There are 25 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 340.9540685062 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= T EigKep= 7.07D-01 NBF= 32 25 NBsUse= 57 1.00D-06 EigRej= -1.00D+00 NBFU= 32 25 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hjt14\Desktop\Year 3\Year 3 lab\Computational Lab - Transition State\TS Tutorial\method3\Cheletropic\cheletropic_sem_IRCproduct_opt_fre_sem.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000121 Ang= -0.01 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (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') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902527. 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. Fock symm off for IB=2 I1= 1 I= 33 J= 22 Cut=1.00D-07 Err=3.09D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.101644666151 A.U. after 12 cycles NFock= 11 Conv=0.51D-08 -V/T= 0.9971 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000930 -0.000014461 0.000029097 2 6 -0.000000930 0.000014451 0.000029102 3 6 -0.000006124 -0.000002876 0.000014678 4 6 0.000002234 -0.000003695 -0.000005357 5 6 0.000002234 0.000003697 -0.000005356 6 6 -0.000006124 0.000002870 0.000014679 7 6 0.000015976 0.000012801 -0.000217042 8 6 0.000015977 -0.000012724 -0.000217046 9 1 0.000003601 -0.000000586 -0.000030435 10 1 -0.000002386 0.000000413 0.000013067 11 1 -0.000002386 -0.000000418 0.000013067 12 1 0.000003601 0.000000597 -0.000030435 13 1 -0.000029229 -0.000037809 0.000097155 14 1 -0.000029230 0.000037774 0.000097168 15 1 0.000013129 0.000027311 0.000091961 16 1 0.000013130 -0.000027343 0.000091951 17 16 0.000017153 0.000000052 -0.000291309 18 8 0.000048002 -0.000000030 0.000173681 19 8 -0.000057698 -0.000000024 0.000131375 ------------------------------------------------------------------- Cartesian Forces: Max 0.000291309 RMS 0.000070141 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000177087 RMS 0.000030810 Search for a local minimum. Step number 5 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -6.98D-06 DEPred=-4.45D-06 R= 1.57D+00 TightC=F SS= 1.41D+00 RLast= 7.13D-02 DXNew= 8.4853D-01 2.1388D-01 Trust test= 1.57D+00 RLast= 7.13D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00117 0.01194 0.01443 0.01624 0.01985 Eigenvalues --- 0.02100 0.02104 0.02115 0.02135 0.02586 Eigenvalues --- 0.03175 0.04011 0.05812 0.05988 0.06403 Eigenvalues --- 0.08107 0.08576 0.08616 0.09199 0.09342 Eigenvalues --- 0.10501 0.13499 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22541 0.23227 0.24062 Eigenvalues --- 0.24653 0.27388 0.27464 0.32145 0.32578 Eigenvalues --- 0.32602 0.32617 0.33077 0.33635 0.34878 Eigenvalues --- 0.34878 0.34995 0.34996 0.38727 0.41783 Eigenvalues --- 0.44111 0.45685 0.46113 0.46659 0.97480 Eigenvalues --- 0.98190 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-2.10702901D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.48328 -0.71774 0.09024 0.42632 -0.28210 Iteration 1 RMS(Cart)= 0.00077292 RMS(Int)= 0.00000430 Iteration 2 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000428 ClnCor: largest displacement from symmetrization is 6.54D-09 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68192 -0.00001 -0.00001 -0.00003 -0.00004 2.68188 R2 2.63277 0.00000 0.00000 0.00001 0.00002 2.63279 R3 2.81673 0.00000 0.00002 0.00000 0.00001 2.81674 R4 2.63277 0.00000 0.00000 0.00001 0.00002 2.63279 R5 2.81673 0.00000 0.00002 0.00000 0.00001 2.81674 R6 2.65006 0.00000 -0.00001 0.00001 0.00000 2.65005 R7 2.05683 0.00000 0.00000 0.00001 0.00000 2.05683 R8 2.63764 0.00000 0.00001 0.00001 0.00001 2.63765 R9 2.05870 0.00000 0.00001 0.00000 0.00001 2.05871 R10 2.65006 0.00000 -0.00001 0.00001 0.00000 2.65005 R11 2.05870 0.00000 0.00001 0.00000 0.00001 2.05871 R12 2.05683 0.00000 0.00000 0.00001 0.00000 2.05683 R13 2.09806 -0.00010 -0.00050 -0.00004 -0.00054 2.09752 R14 2.09693 0.00009 0.00046 0.00002 0.00048 2.09741 R15 3.36276 0.00000 0.00004 -0.00001 0.00003 3.36279 R16 2.09806 -0.00010 -0.00050 -0.00004 -0.00054 2.09752 R17 2.09693 0.00009 0.00046 0.00002 0.00048 2.09741 R18 3.36276 0.00000 0.00004 -0.00001 0.00003 3.36279 R19 2.73291 0.00018 0.00013 0.00016 0.00029 2.73319 R20 2.73378 -0.00014 -0.00006 -0.00016 -0.00022 2.73357 A1 2.09668 0.00000 0.00000 0.00001 0.00001 2.09669 A2 2.01452 0.00000 0.00002 -0.00002 0.00001 2.01453 A3 2.17198 0.00000 -0.00002 0.00001 -0.00002 2.17197 A4 2.09668 0.00000 0.00000 0.00001 0.00001 2.09669 A5 2.01452 0.00000 0.00002 -0.00002 0.00001 2.01453 A6 2.17198 0.00000 -0.00002 0.00001 -0.00002 2.17197 A7 2.08393 0.00000 0.00000 -0.00001 -0.00001 2.08393 A8 2.10160 0.00000 -0.00001 0.00000 -0.00001 2.10159 A9 2.09765 0.00000 0.00001 0.00001 0.00001 2.09767 A10 2.10257 0.00000 0.00000 0.00000 0.00000 2.10257 A11 2.08632 0.00000 0.00000 0.00001 0.00001 2.08633 A12 2.09430 0.00000 0.00000 -0.00001 -0.00001 2.09429 A13 2.10257 0.00000 0.00000 0.00000 0.00000 2.10257 A14 2.09430 0.00000 0.00000 -0.00001 -0.00001 2.09429 A15 2.08632 0.00000 0.00000 0.00001 0.00001 2.08633 A16 2.08393 0.00000 0.00000 -0.00001 -0.00001 2.08393 A17 2.10160 0.00000 -0.00001 0.00000 -0.00001 2.10159 A18 2.09765 0.00000 0.00001 0.00001 0.00001 2.09767 A19 1.94688 0.00001 0.00053 -0.00002 0.00051 1.94738 A20 1.94777 -0.00001 -0.00052 0.00001 -0.00052 1.94725 A21 1.83708 0.00000 -0.00007 0.00005 0.00000 1.83707 A22 1.81670 0.00000 0.00004 0.00000 0.00004 1.81674 A23 1.95854 0.00002 0.00047 0.00028 0.00075 1.95928 A24 1.96028 -0.00002 -0.00044 -0.00033 -0.00077 1.95951 A25 1.94688 0.00001 0.00053 -0.00002 0.00051 1.94738 A26 1.94777 -0.00001 -0.00052 0.00001 -0.00052 1.94725 A27 1.83708 0.00000 -0.00007 0.00005 0.00000 1.83707 A28 1.81670 0.00000 0.00004 0.00000 0.00004 1.81674 A29 1.95854 0.00002 0.00047 0.00028 0.00075 1.95928 A30 1.96028 -0.00002 -0.00044 -0.00033 -0.00077 1.95951 A31 1.72159 0.00000 0.00003 -0.00006 -0.00001 1.72158 A32 1.90923 -0.00001 -0.00058 0.00012 -0.00047 1.90876 A33 1.90812 0.00001 0.00055 -0.00010 0.00044 1.90856 A34 1.90923 -0.00001 -0.00058 0.00012 -0.00047 1.90876 A35 1.90812 0.00001 0.00055 -0.00010 0.00044 1.90856 A36 2.07460 0.00000 0.00004 0.00001 0.00005 2.07465 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14155 0.00001 0.00040 -0.00030 0.00009 -3.14154 D3 -3.14155 -0.00001 -0.00040 0.00030 -0.00009 3.14154 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00079 0.00001 0.00058 0.00019 0.00077 -0.00002 D6 3.14047 0.00001 0.00083 0.00027 0.00110 3.14157 D7 3.14076 0.00002 0.00101 -0.00014 0.00088 -3.14155 D8 -0.00117 0.00002 0.00127 -0.00006 0.00121 0.00004 D9 2.12855 0.00002 0.00076 0.00020 0.00096 2.12951 D10 -2.13067 0.00003 0.00081 0.00020 0.00100 -2.12966 D11 0.00025 -0.00001 -0.00007 -0.00016 -0.00023 0.00002 D12 -1.01300 0.00002 0.00034 0.00052 0.00086 -1.01214 D13 1.01097 0.00002 0.00040 0.00051 0.00091 1.01187 D14 -3.14130 -0.00001 -0.00048 0.00015 -0.00033 3.14156 D15 0.00079 -0.00001 -0.00058 -0.00019 -0.00077 0.00002 D16 -3.14047 -0.00001 -0.00083 -0.00027 -0.00110 -3.14157 D17 -3.14076 -0.00002 -0.00101 0.00014 -0.00088 3.14155 D18 0.00117 -0.00002 -0.00127 0.00006 -0.00121 -0.00004 D19 -2.12855 -0.00002 -0.00076 -0.00020 -0.00096 -2.12951 D20 2.13067 -0.00003 -0.00081 -0.00020 -0.00100 2.12966 D21 -0.00025 0.00001 0.00007 0.00016 0.00023 -0.00002 D22 1.01300 -0.00002 -0.00034 -0.00052 -0.00086 1.01214 D23 -1.01097 -0.00002 -0.00040 -0.00051 -0.00091 -1.01187 D24 3.14130 0.00001 0.00048 -0.00015 0.00033 -3.14156 D25 -0.00080 0.00001 0.00058 0.00019 0.00078 -0.00002 D26 3.14070 0.00001 0.00080 0.00000 0.00080 3.14149 D27 3.14046 0.00001 0.00084 0.00027 0.00111 3.14157 D28 -0.00123 0.00001 0.00105 0.00008 0.00113 -0.00010 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14149 0.00000 0.00022 -0.00020 0.00002 3.14151 D31 -3.14149 0.00000 -0.00022 0.00020 -0.00002 -3.14151 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00080 -0.00001 -0.00058 -0.00019 -0.00078 0.00002 D34 -3.14046 -0.00001 -0.00084 -0.00027 -0.00111 -3.14157 D35 -3.14070 -0.00001 -0.00080 0.00000 -0.00080 -3.14149 D36 0.00123 -0.00001 -0.00105 -0.00008 -0.00113 0.00010 D37 -0.00035 0.00001 0.00009 0.00023 0.00032 -0.00003 D38 -1.99305 0.00003 0.00091 0.00008 0.00099 -1.99206 D39 1.99076 0.00003 0.00088 0.00006 0.00095 1.99171 D40 -2.12107 -0.00002 -0.00078 0.00006 -0.00072 -2.12180 D41 2.16941 0.00001 0.00004 -0.00009 -0.00005 2.16936 D42 -0.12996 0.00000 0.00002 -0.00011 -0.00010 -0.13006 D43 2.12245 -0.00002 -0.00085 0.00009 -0.00076 2.12169 D44 0.12975 0.00001 -0.00002 -0.00005 -0.00008 0.12967 D45 -2.16962 0.00000 -0.00005 -0.00008 -0.00013 -2.16975 D46 0.00035 -0.00001 -0.00009 -0.00023 -0.00032 0.00003 D47 1.99305 -0.00003 -0.00091 -0.00008 -0.00099 1.99206 D48 -1.99076 -0.00003 -0.00088 -0.00006 -0.00095 -1.99171 D49 2.12107 0.00002 0.00078 -0.00006 0.00072 2.12180 D50 -2.16941 -0.00001 -0.00004 0.00009 0.00005 -2.16936 D51 0.12996 0.00000 -0.00002 0.00011 0.00010 0.13006 D52 -2.12245 0.00002 0.00085 -0.00009 0.00076 -2.12169 D53 -0.12975 -0.00001 0.00002 0.00005 0.00008 -0.12967 D54 2.16962 0.00000 0.00005 0.00008 0.00013 2.16975 Item Value Threshold Converged? Maximum Force 0.000177 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.002856 0.001800 NO RMS Displacement 0.000773 0.001200 YES Predicted change in Energy=-3.200690D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.745129 0.709600 -0.082034 2 6 0 -0.745113 -0.709588 -0.082286 3 6 0 -1.946285 -1.408958 -0.177724 4 6 0 -3.151202 -0.697881 -0.273233 5 6 0 -3.151218 0.697905 -0.272986 6 6 0 -1.946317 1.408976 -0.177225 7 6 0 0.596844 1.349507 0.024641 8 6 0 0.596874 -1.349502 0.024163 9 1 0 -1.951592 -2.497372 -0.178317 10 1 0 -4.091757 -1.242486 -0.348057 11 1 0 -4.091785 1.242515 -0.347617 12 1 0 -1.951649 2.497391 -0.177433 13 1 0 0.799454 2.019070 -0.837127 14 1 0 0.799500 -2.018755 -0.837842 15 1 0 0.660700 2.018810 0.907728 16 1 0 0.660746 -2.019116 0.907013 17 16 0 1.753178 -0.000001 0.116178 18 8 0 2.388052 -0.000223 1.415734 19 8 0 2.584823 0.000219 -1.067395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419188 0.000000 3 C 2.437256 1.393213 0.000000 4 C 2.794055 2.413683 1.402347 0.000000 5 C 2.413683 2.794055 2.428952 1.395786 0.000000 6 C 1.393213 2.437256 2.817934 2.428952 1.402347 7 C 1.490554 2.460112 3.757337 4.281165 3.815905 8 C 2.460112 1.490554 2.551853 3.815905 4.281165 9 H 3.427753 2.158932 1.088428 2.164773 3.414362 10 H 3.883468 3.399212 2.158651 1.089420 2.157630 11 H 3.399212 3.883468 3.415017 2.157630 1.089420 12 H 2.158932 3.427753 3.906352 3.414362 2.164773 13 H 2.161160 3.225065 4.441313 4.827782 4.203753 14 H 3.225065 2.161160 2.889108 4.203753 4.827782 15 H 2.161022 3.224994 4.441190 4.827595 4.203521 16 H 3.224994 2.161022 2.888868 4.203521 4.827595 17 S 2.604680 2.604680 3.969580 4.969066 4.969066 18 O 3.544571 3.544571 4.828055 5.832896 5.832896 19 O 3.544395 3.544395 4.827860 5.832668 5.832668 6 7 8 9 10 6 C 0.000000 7 C 2.551853 0.000000 8 C 3.757337 2.699009 0.000000 9 H 3.906352 4.618896 2.802371 0.000000 10 H 3.415017 5.370317 4.704600 2.486737 0.000000 11 H 2.158651 4.704600 5.370317 4.312290 2.485001 12 H 1.088428 2.802371 4.618896 4.994763 4.312290 13 H 2.889108 1.109959 3.482834 5.329215 5.899226 14 H 4.441313 3.482834 1.109959 2.869242 4.976633 15 H 2.888868 1.109904 3.482856 5.329114 5.899058 16 H 4.441190 3.482856 1.109904 2.868968 4.976408 17 S 3.969580 1.779511 1.779511 4.477601 5.993542 18 O 4.828055 2.639193 2.639193 5.254451 6.829502 19 O 4.827860 2.639163 2.639163 5.254282 6.829237 11 12 13 14 15 11 H 0.000000 12 H 2.486737 0.000000 13 H 4.976633 2.869242 0.000000 14 H 5.899226 5.329215 4.037824 0.000000 15 H 4.976408 2.868968 1.750364 4.400933 0.000000 16 H 5.899058 5.329114 4.400933 1.750364 4.037925 17 S 5.993542 4.477601 2.427967 2.427967 2.428097 18 O 6.829502 5.254451 3.417100 3.417100 2.705237 19 O 6.829237 5.254282 2.704871 2.704871 3.417319 16 17 18 19 16 H 0.000000 17 S 2.428097 0.000000 18 O 2.705237 1.446344 0.000000 19 O 3.417319 1.446540 2.490912 0.000000 Stoichiometry C8H8O2S Framework group CS[SG(O2S),X(C8H8)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000007 0.698654 0.709594 2 6 0 0.000007 0.698654 -0.709594 3 6 0 0.000007 1.903610 -1.408967 4 6 0 0.000032 3.112308 -0.697893 5 6 0 0.000032 3.112308 0.697893 6 6 0 0.000007 1.903610 1.408967 7 6 0 -0.000068 -0.647551 1.349505 8 6 0 -0.000068 -0.647551 -1.349505 9 1 0 -0.000015 1.908944 -2.497382 10 1 0 0.000125 4.055833 -1.242500 11 1 0 0.000125 4.055833 1.242500 12 1 0 -0.000015 1.908944 2.497382 13 1 0 0.875145 -0.781357 2.018912 14 1 0 0.875145 -0.781357 -2.018912 15 1 0 -0.875219 -0.781059 2.018963 16 1 0 -0.875219 -0.781059 -2.018963 17 16 0 -0.000090 -1.807506 0.000000 18 8 0 -1.245354 -2.543188 0.000000 19 8 0 1.245559 -2.542922 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5275188 0.6758338 0.5999858 Standard basis: VSTO-6G (5D, 7F) There are 33 symmetry adapted cartesian basis functions of A' symmetry. There are 25 symmetry adapted cartesian basis functions of A" symmetry. There are 32 symmetry adapted basis functions of A' symmetry. There are 25 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 340.9535937467 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= T EigKep= 7.07D-01 NBF= 32 25 NBsUse= 57 1.00D-06 EigRej= -1.00D+00 NBFU= 32 25 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hjt14\Desktop\Year 3\Year 3 lab\Computational Lab - Transition State\TS Tutorial\method3\Cheletropic\cheletropic_sem_IRCproduct_opt_fre_sem.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000072 Ang= 0.01 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (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') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902527. 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. Fock symm off for IB=2 I1= 1 I= 33 J= 22 Cut=1.00D-07 Err=1.12D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.101645179212 A.U. after 11 cycles NFock= 10 Conv=0.42D-08 -V/T= 0.9971 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001287 0.000000224 -0.000001906 2 6 0.000001287 -0.000000223 -0.000001906 3 6 -0.000004734 -0.000000248 0.000000158 4 6 0.000003439 -0.000004648 -0.000005014 5 6 0.000003439 0.000004650 -0.000005012 6 6 -0.000004734 0.000000248 0.000000158 7 6 0.000000642 -0.000001445 -0.000010061 8 6 0.000000642 0.000001448 -0.000010060 9 1 0.000000351 0.000000339 -0.000000810 10 1 0.000000225 0.000000490 0.000003352 11 1 0.000000225 -0.000000491 0.000003352 12 1 0.000000351 -0.000000339 -0.000000810 13 1 -0.000008878 -0.000005528 0.000007014 14 1 -0.000008878 0.000005525 0.000007016 15 1 0.000008112 0.000006196 0.000009703 16 1 0.000008113 -0.000006200 0.000009701 17 16 0.000007364 0.000000026 -0.000146262 18 8 0.000031470 -0.000000012 0.000070476 19 8 -0.000039725 -0.000000013 0.000070911 ------------------------------------------------------------------- Cartesian Forces: Max 0.000146262 RMS 0.000024826 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000080859 RMS 0.000011062 Search for a local minimum. Step number 6 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -5.13D-07 DEPred=-3.20D-07 R= 1.60D+00 Trust test= 1.60D+00 RLast= 5.87D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00106 0.01194 0.01438 0.01624 0.01739 Eigenvalues --- 0.02100 0.02104 0.02131 0.02135 0.02616 Eigenvalues --- 0.03176 0.03838 0.05812 0.05988 0.06326 Eigenvalues --- 0.08107 0.08576 0.08615 0.09199 0.09343 Eigenvalues --- 0.10532 0.13498 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22540 0.23229 0.24062 Eigenvalues --- 0.24653 0.27388 0.27463 0.30561 0.32145 Eigenvalues --- 0.32602 0.32617 0.32630 0.33081 0.34878 Eigenvalues --- 0.34879 0.34995 0.34996 0.38726 0.41783 Eigenvalues --- 0.44110 0.45689 0.46113 0.46656 0.92311 Eigenvalues --- 0.97544 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.61731186D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.18752 -0.20164 -0.00440 0.03177 -0.01324 Iteration 1 RMS(Cart)= 0.00008282 RMS(Int)= 0.00000118 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000118 ClnCor: largest displacement from symmetrization is 2.83D-09 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68188 0.00000 -0.00001 0.00001 0.00000 2.68188 R2 2.63279 0.00000 0.00000 0.00000 0.00000 2.63279 R3 2.81674 0.00000 0.00000 0.00000 0.00000 2.81674 R4 2.63279 0.00000 0.00000 0.00000 0.00000 2.63279 R5 2.81674 0.00000 0.00000 0.00000 0.00000 2.81674 R6 2.65005 0.00000 0.00000 -0.00001 -0.00001 2.65004 R7 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 R8 2.63765 0.00000 0.00000 0.00001 0.00001 2.63766 R9 2.05871 0.00000 0.00000 0.00000 0.00000 2.05870 R10 2.65005 0.00000 0.00000 -0.00001 -0.00001 2.65004 R11 2.05871 0.00000 0.00000 0.00000 0.00000 2.05870 R12 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 R13 2.09752 -0.00001 -0.00009 0.00002 -0.00007 2.09745 R14 2.09741 0.00001 0.00007 0.00000 0.00007 2.09748 R15 3.36279 0.00000 0.00000 -0.00001 0.00000 3.36279 R16 2.09752 -0.00001 -0.00009 0.00002 -0.00007 2.09745 R17 2.09741 0.00001 0.00007 0.00000 0.00007 2.09748 R18 3.36279 0.00000 0.00000 -0.00001 0.00000 3.36279 R19 2.73319 0.00008 0.00005 0.00006 0.00011 2.73330 R20 2.73357 -0.00008 -0.00004 -0.00007 -0.00011 2.73345 A1 2.09669 0.00000 0.00000 0.00000 0.00000 2.09669 A2 2.01453 0.00000 0.00000 0.00000 0.00000 2.01453 A3 2.17197 0.00000 0.00000 0.00000 0.00000 2.17197 A4 2.09669 0.00000 0.00000 0.00000 0.00000 2.09669 A5 2.01453 0.00000 0.00000 0.00000 0.00000 2.01453 A6 2.17197 0.00000 0.00000 0.00000 0.00000 2.17197 A7 2.08393 0.00000 0.00000 0.00000 0.00000 2.08392 A8 2.10159 0.00000 0.00000 0.00000 0.00000 2.10159 A9 2.09767 0.00000 0.00000 0.00000 0.00001 2.09767 A10 2.10257 0.00000 0.00000 0.00000 0.00000 2.10257 A11 2.08633 0.00000 0.00000 0.00000 0.00000 2.08633 A12 2.09429 0.00000 0.00000 0.00000 0.00000 2.09428 A13 2.10257 0.00000 0.00000 0.00000 0.00000 2.10257 A14 2.09429 0.00000 0.00000 0.00000 0.00000 2.09428 A15 2.08633 0.00000 0.00000 0.00000 0.00000 2.08633 A16 2.08393 0.00000 0.00000 0.00000 0.00000 2.08392 A17 2.10159 0.00000 0.00000 0.00000 0.00000 2.10159 A18 2.09767 0.00000 0.00000 0.00000 0.00001 2.09767 A19 1.94738 0.00000 0.00000 -0.00004 -0.00004 1.94735 A20 1.94725 0.00000 -0.00001 0.00005 0.00004 1.94729 A21 1.83707 0.00000 0.00001 -0.00001 0.00000 1.83707 A22 1.81674 0.00000 0.00000 0.00000 0.00000 1.81674 A23 1.95928 0.00000 0.00007 0.00002 0.00009 1.95938 A24 1.95951 0.00000 -0.00008 -0.00002 -0.00010 1.95941 A25 1.94738 0.00000 0.00000 -0.00004 -0.00004 1.94735 A26 1.94725 0.00000 -0.00001 0.00005 0.00004 1.94729 A27 1.83707 0.00000 0.00001 -0.00001 0.00000 1.83707 A28 1.81674 0.00000 0.00000 0.00000 0.00000 1.81674 A29 1.95928 0.00000 0.00007 0.00002 0.00009 1.95938 A30 1.95951 0.00000 -0.00008 -0.00002 -0.00010 1.95941 A31 1.72158 0.00000 0.00000 0.00001 0.00000 1.72158 A32 1.90876 0.00000 -0.00003 -0.00004 -0.00007 1.90869 A33 1.90856 0.00000 0.00003 0.00005 0.00008 1.90865 A34 1.90876 0.00000 -0.00003 -0.00004 -0.00007 1.90869 A35 1.90856 0.00000 0.00003 0.00005 0.00008 1.90865 A36 2.07465 0.00000 0.00001 -0.00003 -0.00002 2.07463 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14154 0.00000 -0.00011 0.00008 -0.00003 -3.14157 D3 3.14154 0.00000 0.00011 -0.00008 0.00003 3.14157 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00002 0.00000 0.00013 -0.00009 0.00005 0.00003 D6 3.14157 0.00000 0.00016 -0.00009 0.00007 -3.14155 D7 -3.14155 0.00000 0.00001 0.00000 0.00002 -3.14154 D8 0.00004 0.00000 0.00004 0.00000 0.00004 0.00008 D9 2.12951 0.00000 0.00000 0.00006 0.00006 2.12957 D10 -2.12966 0.00000 0.00000 0.00006 0.00006 -2.12960 D11 0.00002 0.00000 -0.00010 0.00006 -0.00004 -0.00001 D12 -1.01214 0.00000 0.00011 -0.00003 0.00009 -1.01205 D13 1.01187 0.00000 0.00011 -0.00002 0.00009 1.01197 D14 3.14156 0.00000 0.00002 -0.00002 -0.00001 3.14155 D15 0.00002 0.00000 -0.00013 0.00009 -0.00005 -0.00003 D16 -3.14157 0.00000 -0.00016 0.00009 -0.00007 3.14155 D17 3.14155 0.00000 -0.00001 0.00000 -0.00002 3.14154 D18 -0.00004 0.00000 -0.00004 0.00000 -0.00004 -0.00008 D19 -2.12951 0.00000 0.00000 -0.00006 -0.00006 -2.12957 D20 2.12966 0.00000 0.00000 -0.00006 -0.00006 2.12960 D21 -0.00002 0.00000 0.00010 -0.00006 0.00004 0.00001 D22 1.01214 0.00000 -0.00011 0.00003 -0.00009 1.01205 D23 -1.01187 0.00000 -0.00011 0.00002 -0.00009 -1.01197 D24 -3.14156 0.00000 -0.00002 0.00002 0.00001 -3.14155 D25 -0.00002 0.00000 0.00013 -0.00009 0.00005 0.00003 D26 3.14149 0.00000 0.00016 0.00000 0.00016 -3.14153 D27 3.14157 0.00000 0.00016 -0.00009 0.00007 -3.14155 D28 -0.00010 0.00000 0.00018 0.00000 0.00018 0.00008 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14151 0.00000 0.00002 0.00009 0.00011 -3.14156 D31 -3.14151 0.00000 -0.00002 -0.00009 -0.00011 3.14156 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00002 0.00000 -0.00013 0.00009 -0.00005 -0.00003 D34 -3.14157 0.00000 -0.00016 0.00009 -0.00007 3.14155 D35 -3.14149 0.00000 -0.00016 0.00000 -0.00016 3.14153 D36 0.00010 0.00000 -0.00018 0.00000 -0.00018 -0.00008 D37 -0.00003 0.00000 0.00013 -0.00008 0.00005 0.00002 D38 -1.99206 0.00000 0.00018 -0.00004 0.00015 -1.99191 D39 1.99171 0.00000 0.00018 -0.00001 0.00017 1.99187 D40 -2.12180 0.00000 0.00008 -0.00004 0.00005 -2.12175 D41 2.16936 0.00000 0.00013 0.00001 0.00014 2.16951 D42 -0.13006 0.00000 0.00013 0.00004 0.00016 -0.12990 D43 2.12169 0.00000 0.00008 -0.00004 0.00004 2.12174 D44 0.12967 0.00000 0.00013 0.00001 0.00014 0.12981 D45 -2.16975 0.00000 0.00013 0.00003 0.00016 -2.16959 D46 0.00003 0.00000 -0.00013 0.00008 -0.00005 -0.00002 D47 1.99206 0.00000 -0.00018 0.00004 -0.00015 1.99191 D48 -1.99171 0.00000 -0.00018 0.00001 -0.00017 -1.99187 D49 2.12180 0.00000 -0.00008 0.00004 -0.00005 2.12175 D50 -2.16936 0.00000 -0.00013 -0.00001 -0.00014 -2.16951 D51 0.13006 0.00000 -0.00013 -0.00004 -0.00016 0.12990 D52 -2.12169 0.00000 -0.00008 0.00004 -0.00004 -2.12174 D53 -0.12967 0.00000 -0.00013 -0.00001 -0.00014 -0.12981 D54 2.16975 0.00000 -0.00013 -0.00003 -0.00016 2.16959 Item Value Threshold Converged? Maximum Force 0.000081 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000318 0.001800 YES RMS Displacement 0.000083 0.001200 YES Predicted change in Energy=-1.415667D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4192 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3932 -DE/DX = 0.0 ! ! R3 R(1,7) 1.4906 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3932 -DE/DX = 0.0 ! ! R5 R(2,8) 1.4906 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4023 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0884 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3958 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0894 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4023 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0894 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0884 -DE/DX = 0.0 ! ! R13 R(7,13) 1.11 -DE/DX = 0.0 ! ! R14 R(7,15) 1.1099 -DE/DX = 0.0 ! ! R15 R(7,17) 1.7795 -DE/DX = 0.0 ! ! R16 R(8,14) 1.11 -DE/DX = 0.0 ! ! R17 R(8,16) 1.1099 -DE/DX = 0.0 ! ! R18 R(8,17) 1.7795 -DE/DX = 0.0 ! ! R19 R(17,18) 1.4463 -DE/DX = 0.0001 ! ! R20 R(17,19) 1.4465 -DE/DX = -0.0001 ! ! A1 A(2,1,6) 120.1315 -DE/DX = 0.0 ! ! A2 A(2,1,7) 115.4238 -DE/DX = 0.0 ! ! A3 A(6,1,7) 124.4447 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.1315 -DE/DX = 0.0 ! ! A5 A(1,2,8) 115.4238 -DE/DX = 0.0 ! ! A6 A(3,2,8) 124.4447 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.4004 -DE/DX = 0.0 ! ! A8 A(2,3,9) 120.4122 -DE/DX = 0.0 ! ! A9 A(4,3,9) 120.1874 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.4682 -DE/DX = 0.0 ! ! A11 A(3,4,10) 119.5381 -DE/DX = 0.0 ! ! A12 A(5,4,10) 119.9938 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.4682 -DE/DX = 0.0 ! ! A14 A(4,5,11) 119.9938 -DE/DX = 0.0 ! ! A15 A(6,5,11) 119.5381 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.4004 -DE/DX = 0.0 ! ! A17 A(1,6,12) 120.4122 -DE/DX = 0.0 ! ! A18 A(5,6,12) 120.1874 -DE/DX = 0.0 ! ! A19 A(1,7,13) 111.5769 -DE/DX = 0.0 ! ! A20 A(1,7,15) 111.5692 -DE/DX = 0.0 ! ! A21 A(1,7,17) 105.2566 -DE/DX = 0.0 ! ! A22 A(13,7,15) 104.0913 -DE/DX = 0.0 ! ! A23 A(13,7,17) 112.2587 -DE/DX = 0.0 ! ! A24 A(15,7,17) 112.2716 -DE/DX = 0.0 ! ! A25 A(2,8,14) 111.5769 -DE/DX = 0.0 ! ! A26 A(2,8,16) 111.5692 -DE/DX = 0.0 ! ! A27 A(2,8,17) 105.2566 -DE/DX = 0.0 ! ! A28 A(14,8,16) 104.0913 -DE/DX = 0.0 ! ! A29 A(14,8,17) 112.2587 -DE/DX = 0.0 ! ! A30 A(16,8,17) 112.2716 -DE/DX = 0.0 ! ! A31 A(7,17,8) 98.6392 -DE/DX = 0.0 ! ! A32 A(7,17,18) 109.364 -DE/DX = 0.0 ! ! A33 A(7,17,19) 109.3527 -DE/DX = 0.0 ! ! A34 A(8,17,18) 109.364 -DE/DX = 0.0 ! ! A35 A(8,17,19) 109.3527 -DE/DX = 0.0 ! ! A36 A(18,17,19) 118.869 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -179.9968 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 179.9968 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0012 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -180.0013 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.9977 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 0.0022 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) 122.0121 -DE/DX = 0.0 ! ! D10 D(2,1,7,15) -122.0206 -DE/DX = 0.0 ! ! D11 D(2,1,7,17) 0.0014 -DE/DX = 0.0 ! ! D12 D(6,1,7,13) -57.9912 -DE/DX = 0.0 ! ! D13 D(6,1,7,15) 57.976 -DE/DX = 0.0 ! ! D14 D(6,1,7,17) 179.9981 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 0.0012 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) 180.0013 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) 179.9977 -DE/DX = 0.0 ! ! D18 D(8,2,3,9) -0.0022 -DE/DX = 0.0 ! ! D19 D(1,2,8,14) -122.0121 -DE/DX = 0.0 ! ! D20 D(1,2,8,16) 122.0206 -DE/DX = 0.0 ! ! D21 D(1,2,8,17) -0.0014 -DE/DX = 0.0 ! ! D22 D(3,2,8,14) 57.9912 -DE/DX = 0.0 ! ! D23 D(3,2,8,16) -57.976 -DE/DX = 0.0 ! ! D24 D(3,2,8,17) -179.9981 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -0.0012 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) -180.0056 -DE/DX = 0.0 ! ! D27 D(9,3,4,5) -180.0013 -DE/DX = 0.0 ! ! D28 D(9,3,4,10) -0.0057 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) -180.0045 -DE/DX = 0.0 ! ! D31 D(10,4,5,6) 180.0045 -DE/DX = 0.0 ! ! D32 D(10,4,5,11) 0.0 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.0012 -DE/DX = 0.0 ! ! D34 D(4,5,6,12) 180.0013 -DE/DX = 0.0 ! ! D35 D(11,5,6,1) 180.0056 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) 0.0057 -DE/DX = 0.0 ! ! D37 D(1,7,17,8) -0.002 -DE/DX = 0.0 ! ! D38 D(1,7,17,18) -114.1365 -DE/DX = 0.0 ! ! D39 D(1,7,17,19) 114.1164 -DE/DX = 0.0 ! ! D40 D(13,7,17,8) -121.5701 -DE/DX = 0.0 ! ! D41 D(13,7,17,18) 124.2954 -DE/DX = 0.0 ! ! D42 D(13,7,17,19) -7.4517 -DE/DX = 0.0 ! ! D43 D(15,7,17,8) 121.5641 -DE/DX = 0.0 ! ! D44 D(15,7,17,18) 7.4295 -DE/DX = 0.0 ! ! D45 D(15,7,17,19) -124.3176 -DE/DX = 0.0 ! ! D46 D(2,8,17,7) 0.002 -DE/DX = 0.0 ! ! D47 D(2,8,17,18) 114.1365 -DE/DX = 0.0 ! ! D48 D(2,8,17,19) -114.1164 -DE/DX = 0.0 ! ! D49 D(14,8,17,7) 121.5701 -DE/DX = 0.0 ! ! D50 D(14,8,17,18) -124.2954 -DE/DX = 0.0 ! ! D51 D(14,8,17,19) 7.4517 -DE/DX = 0.0 ! ! D52 D(16,8,17,7) -121.5641 -DE/DX = 0.0 ! ! D53 D(16,8,17,18) -7.4295 -DE/DX = 0.0 ! ! D54 D(16,8,17,19) 124.3176 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.745129 0.709600 -0.082034 2 6 0 -0.745113 -0.709588 -0.082286 3 6 0 -1.946285 -1.408958 -0.177724 4 6 0 -3.151202 -0.697881 -0.273233 5 6 0 -3.151218 0.697905 -0.272986 6 6 0 -1.946317 1.408976 -0.177225 7 6 0 0.596844 1.349507 0.024641 8 6 0 0.596874 -1.349502 0.024163 9 1 0 -1.951592 -2.497372 -0.178317 10 1 0 -4.091757 -1.242486 -0.348057 11 1 0 -4.091785 1.242515 -0.347617 12 1 0 -1.951649 2.497391 -0.177433 13 1 0 0.799454 2.019070 -0.837127 14 1 0 0.799500 -2.018755 -0.837842 15 1 0 0.660700 2.018810 0.907728 16 1 0 0.660746 -2.019116 0.907013 17 16 0 1.753178 -0.000001 0.116178 18 8 0 2.388052 -0.000223 1.415734 19 8 0 2.584823 0.000219 -1.067395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419188 0.000000 3 C 2.437256 1.393213 0.000000 4 C 2.794055 2.413683 1.402347 0.000000 5 C 2.413683 2.794055 2.428952 1.395786 0.000000 6 C 1.393213 2.437256 2.817934 2.428952 1.402347 7 C 1.490554 2.460112 3.757337 4.281165 3.815905 8 C 2.460112 1.490554 2.551853 3.815905 4.281165 9 H 3.427753 2.158932 1.088428 2.164773 3.414362 10 H 3.883468 3.399212 2.158651 1.089420 2.157630 11 H 3.399212 3.883468 3.415017 2.157630 1.089420 12 H 2.158932 3.427753 3.906352 3.414362 2.164773 13 H 2.161160 3.225065 4.441313 4.827782 4.203753 14 H 3.225065 2.161160 2.889108 4.203753 4.827782 15 H 2.161022 3.224994 4.441190 4.827595 4.203521 16 H 3.224994 2.161022 2.888868 4.203521 4.827595 17 S 2.604680 2.604680 3.969580 4.969066 4.969066 18 O 3.544571 3.544571 4.828055 5.832896 5.832896 19 O 3.544395 3.544395 4.827860 5.832668 5.832668 6 7 8 9 10 6 C 0.000000 7 C 2.551853 0.000000 8 C 3.757337 2.699009 0.000000 9 H 3.906352 4.618896 2.802371 0.000000 10 H 3.415017 5.370317 4.704600 2.486737 0.000000 11 H 2.158651 4.704600 5.370317 4.312290 2.485001 12 H 1.088428 2.802371 4.618896 4.994763 4.312290 13 H 2.889108 1.109959 3.482834 5.329215 5.899226 14 H 4.441313 3.482834 1.109959 2.869242 4.976633 15 H 2.888868 1.109904 3.482856 5.329114 5.899058 16 H 4.441190 3.482856 1.109904 2.868968 4.976408 17 S 3.969580 1.779511 1.779511 4.477601 5.993542 18 O 4.828055 2.639193 2.639193 5.254451 6.829502 19 O 4.827860 2.639163 2.639163 5.254282 6.829237 11 12 13 14 15 11 H 0.000000 12 H 2.486737 0.000000 13 H 4.976633 2.869242 0.000000 14 H 5.899226 5.329215 4.037824 0.000000 15 H 4.976408 2.868968 1.750364 4.400933 0.000000 16 H 5.899058 5.329114 4.400933 1.750364 4.037925 17 S 5.993542 4.477601 2.427967 2.427967 2.428097 18 O 6.829502 5.254451 3.417100 3.417100 2.705237 19 O 6.829237 5.254282 2.704871 2.704871 3.417319 16 17 18 19 16 H 0.000000 17 S 2.428097 0.000000 18 O 2.705237 1.446344 0.000000 19 O 3.417319 1.446540 2.490912 0.000000 Stoichiometry C8H8O2S Framework group CS[SG(O2S),X(C8H8)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000007 0.698654 0.709594 2 6 0 0.000007 0.698654 -0.709594 3 6 0 0.000007 1.903610 -1.408967 4 6 0 0.000032 3.112308 -0.697893 5 6 0 0.000032 3.112308 0.697893 6 6 0 0.000007 1.903610 1.408967 7 6 0 -0.000068 -0.647551 1.349505 8 6 0 -0.000068 -0.647551 -1.349505 9 1 0 -0.000015 1.908944 -2.497382 10 1 0 0.000125 4.055833 -1.242500 11 1 0 0.000125 4.055833 1.242500 12 1 0 -0.000015 1.908944 2.497382 13 1 0 0.875145 -0.781357 2.018912 14 1 0 0.875145 -0.781357 -2.018912 15 1 0 -0.875219 -0.781059 2.018963 16 1 0 -0.875219 -0.781059 -2.018963 17 16 0 -0.000090 -1.807506 0.000000 18 8 0 -1.245354 -2.543188 0.000000 19 8 0 1.245559 -2.542922 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5275188 0.6758338 0.5999858 ********************************************************************** 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 -- -1.17793 -1.11935 -1.04470 -1.03176 -0.99816 Alpha occ. eigenvalues -- -0.91463 -0.89281 -0.79311 -0.76058 -0.72277 Alpha occ. eigenvalues -- -0.64535 -0.59844 -0.59574 -0.59534 -0.55559 Alpha occ. eigenvalues -- -0.54856 -0.53902 -0.53413 -0.52354 -0.52252 Alpha occ. eigenvalues -- -0.48035 -0.47608 -0.45929 -0.43302 -0.42816 Alpha occ. eigenvalues -- -0.42113 -0.40654 -0.37286 -0.36102 Alpha virt. eigenvalues -- -0.00755 -0.00747 0.02409 0.07691 0.09667 Alpha virt. eigenvalues -- 0.10709 0.12246 0.13358 0.13875 0.14559 Alpha virt. eigenvalues -- 0.15939 0.16282 0.16476 0.16962 0.17226 Alpha virt. eigenvalues -- 0.17726 0.18793 0.19785 0.20411 0.20669 Alpha virt. eigenvalues -- 0.20946 0.21151 0.21495 0.32222 0.32731 Alpha virt. eigenvalues -- 0.32961 0.34536 0.36205 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17793 -1.11935 -1.04470 -1.03176 -0.99816 1 1 C 1S 0.19731 0.37296 -0.00066 -0.23068 -0.28944 2 1PX -0.00001 0.00000 -0.01281 0.00006 0.00001 3 1PY -0.06148 0.09871 0.00070 0.17684 -0.02740 4 1PZ -0.04082 -0.06813 0.00014 0.04605 -0.20382 5 2 C 1S 0.19731 0.37296 -0.00066 -0.23068 0.28944 6 1PX -0.00001 0.00000 -0.01281 0.00006 -0.00001 7 1PY -0.06148 0.09871 0.00070 0.17684 0.02740 8 1PZ 0.04082 0.06813 -0.00014 -0.04605 -0.20382 9 3 C 1S 0.06679 0.33436 0.00061 0.13764 0.38405 10 1PX 0.00000 0.00000 -0.00267 0.00001 0.00000 11 1PY -0.03216 -0.01606 0.00048 0.14982 -0.05676 12 1PZ 0.02940 0.13000 0.00022 0.04886 0.00718 13 4 C 1S 0.03570 0.31604 0.00130 0.35826 0.15496 14 1PX 0.00000 0.00000 -0.00056 0.00000 0.00000 15 1PY -0.02234 -0.11103 -0.00015 -0.02775 -0.07835 16 1PZ 0.00805 0.06032 0.00026 0.07518 -0.11341 17 5 C 1S 0.03570 0.31604 0.00130 0.35826 -0.15496 18 1PX 0.00000 0.00000 -0.00056 0.00000 0.00000 19 1PY -0.02234 -0.11103 -0.00015 -0.02775 0.07835 20 1PZ -0.00805 -0.06032 -0.00026 -0.07518 -0.11341 21 6 C 1S 0.06679 0.33436 0.00061 0.13764 -0.38405 22 1PX 0.00000 0.00000 -0.00267 0.00001 0.00000 23 1PY -0.03216 -0.01606 0.00048 0.14982 0.05676 24 1PZ -0.02940 -0.13000 -0.00022 -0.04886 0.00718 25 7 C 1S 0.24859 0.08742 -0.00107 -0.28034 -0.30510 26 1PX -0.00002 0.00002 -0.05006 0.00018 0.00000 27 1PY -0.03784 0.09860 -0.00015 -0.07437 -0.07720 28 1PZ -0.10562 -0.02277 0.00028 0.06471 -0.02097 29 8 C 1S 0.24859 0.08742 -0.00107 -0.28034 0.30510 30 1PX -0.00002 0.00002 -0.05006 0.00018 0.00000 31 1PY -0.03784 0.09860 -0.00015 -0.07437 0.07720 32 1PZ 0.10562 0.02277 -0.00028 -0.06471 -0.02097 33 9 H 1S 0.01993 0.09570 0.00017 0.03826 0.17243 34 10 H 1S 0.00704 0.08881 0.00047 0.13348 0.06549 35 11 H 1S 0.00704 0.08881 0.00047 0.13348 -0.06549 36 12 H 1S 0.01993 0.09570 0.00017 0.03826 -0.17243 37 13 H 1S 0.08549 0.02940 -0.02145 -0.09911 -0.13854 38 14 H 1S 0.08549 0.02940 -0.02145 -0.09911 0.13854 39 15 H 1S 0.08550 0.02940 0.02068 -0.09927 -0.13856 40 16 H 1S 0.08550 0.02940 0.02068 -0.09927 0.13856 41 17 S 1S 0.62022 -0.17516 -0.00023 0.05211 0.00000 42 1PX -0.00023 0.00021 -0.45512 0.00155 0.00000 43 1PY -0.05321 0.13033 -0.00088 -0.25446 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 -0.12056 45 1D 0 -0.03540 0.02018 -0.00011 -0.03500 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 -0.01982 48 1D+2 0.02598 -0.02276 0.00009 0.03742 0.00000 49 1D-2 0.00008 -0.00006 0.09997 -0.00032 0.00000 50 18 O 1S 0.32688 -0.17564 0.58782 0.24796 0.00000 51 1PX 0.20529 -0.09359 0.15686 0.09912 0.00000 52 1PY 0.12048 -0.03563 0.13606 0.01033 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 -0.02789 54 19 O 1S 0.32630 -0.17509 -0.58656 0.25195 0.00000 55 1PX -0.20512 0.09343 0.15655 -0.10016 0.00000 56 1PY 0.12027 -0.03547 -0.13609 0.01123 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 -0.02788 6 7 8 9 10 O O O O O Eigenvalues -- -0.91463 -0.89281 -0.79311 -0.76058 -0.72277 1 1 C 1S 0.05263 -0.22495 -0.20015 0.24559 -0.06336 2 1PX -0.00001 -0.00001 -0.00001 0.00000 0.00001 3 1PY -0.17187 -0.19152 0.07531 0.09794 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0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 1PY 1.15816 32 1PZ 0.00000 1.23314 33 9 H 1S 0.00000 0.00000 0.84247 34 10 H 1S 0.00000 0.00000 0.00000 0.84885 35 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.84885 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 12 H 1S 0.84247 37 13 H 1S 0.00000 0.77286 38 14 H 1S 0.00000 0.00000 0.77286 39 15 H 1S 0.00000 0.00000 0.00000 0.77289 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.77289 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 17 S 1S 1.21566 42 1PX 0.00000 0.63878 43 1PY 0.00000 0.00000 0.65772 44 1PZ 0.00000 0.00000 0.00000 0.67442 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.03671 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1D+1 0.05866 47 1D-1 0.00000 0.07360 48 1D+2 0.00000 0.00000 0.10578 49 1D-2 0.00000 0.00000 0.00000 0.09426 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 1.87841 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PX 1.47988 52 1PY 0.00000 1.72634 53 1PZ 0.00000 0.00000 1.83948 54 19 O 1S 0.00000 0.00000 0.00000 1.87850 55 1PX 0.00000 0.00000 0.00000 0.00000 1.47969 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 1PY 1.72650 57 1PZ 0.00000 1.83956 Gross orbital populations: 1 1 1 C 1S 1.08286 2 1PX 1.00443 3 1PY 0.92099 4 1PZ 0.94869 5 2 C 1S 1.08286 6 1PX 1.00443 7 1PY 0.92099 8 1PZ 0.94869 9 3 C 1S 1.10634 10 1PX 1.01697 11 1PY 0.97272 12 1PZ 1.07362 13 4 C 1S 1.10575 14 1PX 0.99624 15 1PY 1.03959 16 1PZ 0.99563 17 5 C 1S 1.10575 18 1PX 0.99624 19 1PY 1.03959 20 1PZ 0.99563 21 6 C 1S 1.10634 22 1PX 1.01697 23 1PY 0.97272 24 1PZ 1.07362 25 7 C 1S 1.14666 26 1PX 1.25915 27 1PY 1.15816 28 1PZ 1.23314 29 8 C 1S 1.14666 30 1PX 1.25915 31 1PY 1.15816 32 1PZ 1.23314 33 9 H 1S 0.84247 34 10 H 1S 0.84885 35 11 H 1S 0.84885 36 12 H 1S 0.84247 37 13 H 1S 0.77286 38 14 H 1S 0.77286 39 15 H 1S 0.77289 40 16 H 1S 0.77289 41 17 S 1S 1.21566 42 1PX 0.63878 43 1PY 0.65772 44 1PZ 0.67442 45 1D 0 0.03671 46 1D+1 0.05866 47 1D-1 0.07360 48 1D+2 0.10578 49 1D-2 0.09426 50 18 O 1S 1.87841 51 1PX 1.47988 52 1PY 1.72634 53 1PZ 1.83948 54 19 O 1S 1.87850 55 1PX 1.47969 56 1PY 1.72650 57 1PZ 1.83956 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.956972 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.956972 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169651 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.137211 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.137211 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.169651 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.797111 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.797111 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.842475 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.848855 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.848855 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.842475 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 0.772861 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.772861 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.772887 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.772887 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 3.555580 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.924115 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.924259 Mulliken charges: 1 1 C 0.043028 2 C 0.043028 3 C -0.169651 4 C -0.137211 5 C -0.137211 6 C -0.169651 7 C -0.797111 8 C -0.797111 9 H 0.157525 10 H 0.151145 11 H 0.151145 12 H 0.157525 13 H 0.227139 14 H 0.227139 15 H 0.227113 16 H 0.227113 17 S 2.444420 18 O -0.924115 19 O -0.924259 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.043028 2 C 0.043028 3 C -0.012125 4 C 0.013934 5 C 0.013934 6 C -0.012125 7 C -0.342860 8 C -0.342860 17 S 2.444420 18 O -0.924115 19 O -0.924259 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0020 Y= 5.0178 Z= 0.0000 Tot= 5.0178 N-N= 3.409535937467D+02 E-N=-6.097491952681D+02 KE=-3.445633133531D+01 Symmetry A' KE=-2.210929897829D+01 Symmetry A" KE=-1.234703235702D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.177931 -1.007988 2 O -1.119350 -1.081506 3 O -1.044699 -0.846544 4 O -1.031758 -0.985981 5 O -0.998161 -1.003175 6 O -0.914635 -0.917604 7 O -0.892811 -0.861527 8 O -0.793108 -0.778425 9 O -0.760581 -0.732013 10 O -0.722768 -0.650947 11 O -0.645348 -0.624183 12 O -0.598435 -0.585353 13 O -0.595742 -0.562588 14 O -0.595345 -0.506912 15 O -0.555592 -0.499050 16 O -0.548558 -0.543573 17 O -0.539018 -0.473645 18 O -0.534128 -0.487103 19 O -0.523544 -0.436748 20 O -0.522522 -0.393912 21 O -0.480350 -0.458391 22 O -0.476080 -0.442094 23 O -0.459286 -0.434135 24 O -0.433021 -0.302708 25 O -0.428159 -0.264089 26 O -0.421127 -0.258113 27 O -0.406535 -0.303774 28 O -0.372863 -0.395687 29 O -0.361020 -0.390397 30 V -0.007552 -0.287261 31 V -0.007473 -0.285220 32 V 0.024092 -0.191583 33 V 0.076914 -0.243508 34 V 0.096673 -0.192242 35 V 0.107086 -0.157887 36 V 0.122457 -0.172061 37 V 0.133577 -0.123951 38 V 0.138747 -0.114761 39 V 0.145589 -0.223728 40 V 0.159391 -0.193466 41 V 0.162823 -0.175591 42 V 0.164762 -0.183517 43 V 0.169621 -0.270385 44 V 0.172263 -0.200697 45 V 0.177261 -0.212090 46 V 0.187928 -0.248189 47 V 0.197848 -0.259573 48 V 0.204114 -0.266051 49 V 0.206694 -0.257915 50 V 0.209459 -0.234427 51 V 0.211512 -0.228983 52 V 0.214946 -0.200665 53 V 0.322221 -0.117598 54 V 0.327311 -0.116749 55 V 0.329605 -0.111707 56 V 0.345355 -0.076459 57 V 0.362048 -0.039394 Total kinetic energy from orbitals=-3.445633133531D+01 1|1| IMPERIAL COLLEGE-CHWS-272|FOpt|RPM6|ZDO|C8H8O2S1|HJT14|13-Dec-201 6|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint||optimisation of sem IRC (cheletropic TS) product using sem|| 0,1|C,-0.7451290781,0.7095998394,-0.0820344802|C,-0.745112845,-0.70958 78482,-0.0822857705|C,-1.9462851958,-1.4089576414,-0.1777238613|C,-3.1 51202088,-0.6978807649,-0.2732331055|C,-3.1512180535,0.6979053342,-0.2 729859589|C,-1.9463174283,1.4089759075,-0.1772249004|C,0.5968436058,1. 3495071834,0.0246408694|C,0.596874478,-1.3495022293,0.024162966|H,-1.9 515915749,-2.4973723317,-0.1783172278|H,-4.0917566692,-1.242485617,-0. 3480567698|H,-4.0917850934,1.2425151327,-0.34761676|H,-1.9516487066,2. 497390618,-0.1774328239|H,0.7994536569,2.0190695999,-0.8371270897|H,0. 7994998429,-2.0187547886,-0.8378420521|H,0.660699845,2.01880956,0.9077 282209|H,0.6607460321,-2.0191158328,0.9070132406|S,1.7531776203,-0.000 0005471,0.116178291|O,2.3880522403,-0.0002233925,1.4157336068|O,2.5848 230457,0.0002185364,-1.0673946124||Version=EM64W-G09RevD.01|State=1-A' |HF=-0.1016452|RMSD=4.206e-009|RMSF=2.483e-005|Dipole=-1.9680243,0.000 005,-0.1553776|PG=CS [SG(O2S1),X(C8H8)]||@ Fatherhood is pretending the present you love most is soap-on-a-rope. -- Bill Cosby Job cpu time: 0 days 0 hours 0 minutes 21.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 13 19:14:54 2016. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=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; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hjt14\Desktop\Year 3\Year 3 lab\Computational Lab - Transition State\TS Tutorial\method3\Cheletropic\cheletropic_sem_IRCproduct_opt_fre_sem.chk" ---------------------------------------------------------- optimisation of sem IRC (cheletropic TS) product using sem ---------------------------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.7451290781,0.7095998394,-0.0820344802 C,0,-0.745112845,-0.7095878482,-0.0822857705 C,0,-1.9462851958,-1.4089576414,-0.1777238613 C,0,-3.151202088,-0.6978807649,-0.2732331055 C,0,-3.1512180535,0.6979053342,-0.2729859589 C,0,-1.9463174283,1.4089759075,-0.1772249004 C,0,0.5968436058,1.3495071834,0.0246408694 C,0,0.596874478,-1.3495022293,0.024162966 H,0,-1.9515915749,-2.4973723317,-0.1783172278 H,0,-4.0917566692,-1.242485617,-0.3480567698 H,0,-4.0917850934,1.2425151327,-0.34761676 H,0,-1.9516487066,2.497390618,-0.1774328239 H,0,0.7994536569,2.0190695999,-0.8371270897 H,0,0.7994998429,-2.0187547886,-0.8378420521 H,0,0.660699845,2.01880956,0.9077282209 H,0,0.6607460321,-2.0191158328,0.9070132406 S,0,1.7531776203,-0.0000005471,0.116178291 O,0,2.3880522403,-0.0002233925,1.4157336068 O,0,2.5848230457,0.0002185364,-1.0673946124 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4192 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3932 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.4906 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3932 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.4906 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4023 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0884 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3958 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0894 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4023 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0894 calculate D2E/DX2 analytically ! ! R12 R(6,12) 1.0884 calculate D2E/DX2 analytically ! ! R13 R(7,13) 1.11 calculate D2E/DX2 analytically ! ! R14 R(7,15) 1.1099 calculate D2E/DX2 analytically ! ! R15 R(7,17) 1.7795 calculate D2E/DX2 analytically ! ! R16 R(8,14) 1.11 calculate D2E/DX2 analytically ! ! R17 R(8,16) 1.1099 calculate D2E/DX2 analytically ! ! R18 R(8,17) 1.7795 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.4463 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.4465 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.1315 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 115.4238 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 124.4447 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.1315 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 115.4238 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 124.4447 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.4004 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 120.4122 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 120.1874 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.4682 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 119.5381 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 119.9938 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.4682 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 119.9938 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 119.5381 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.4004 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 120.4122 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 120.1874 calculate D2E/DX2 analytically ! ! A19 A(1,7,13) 111.5769 calculate D2E/DX2 analytically ! ! A20 A(1,7,15) 111.5692 calculate D2E/DX2 analytically ! ! A21 A(1,7,17) 105.2566 calculate D2E/DX2 analytically ! ! A22 A(13,7,15) 104.0913 calculate D2E/DX2 analytically ! ! A23 A(13,7,17) 112.2587 calculate D2E/DX2 analytically ! ! A24 A(15,7,17) 112.2716 calculate D2E/DX2 analytically ! ! A25 A(2,8,14) 111.5769 calculate D2E/DX2 analytically ! ! A26 A(2,8,16) 111.5692 calculate D2E/DX2 analytically ! ! A27 A(2,8,17) 105.2566 calculate D2E/DX2 analytically ! ! A28 A(14,8,16) 104.0913 calculate D2E/DX2 analytically ! ! A29 A(14,8,17) 112.2587 calculate D2E/DX2 analytically ! ! A30 A(16,8,17) 112.2716 calculate D2E/DX2 analytically ! ! A31 A(7,17,8) 98.6392 calculate D2E/DX2 analytically ! ! A32 A(7,17,18) 109.364 calculate D2E/DX2 analytically ! ! A33 A(7,17,19) 109.3527 calculate D2E/DX2 analytically ! ! A34 A(8,17,18) 109.364 calculate D2E/DX2 analytically ! ! A35 A(8,17,19) 109.3527 calculate D2E/DX2 analytically ! ! A36 A(18,17,19) 118.869 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -179.9968 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 179.9968 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.0012 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 179.9987 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -179.9977 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) 0.0022 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,13) 122.0121 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,15) -122.0206 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,17) 0.0014 calculate D2E/DX2 analytically ! ! D12 D(6,1,7,13) -57.9912 calculate D2E/DX2 analytically ! ! D13 D(6,1,7,15) 57.976 calculate D2E/DX2 analytically ! ! D14 D(6,1,7,17) 179.9981 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) 0.0012 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,9) -179.9987 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,4) 179.9977 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,9) -0.0022 calculate D2E/DX2 analytically ! ! D19 D(1,2,8,14) -122.0121 calculate D2E/DX2 analytically ! ! D20 D(1,2,8,16) 122.0206 calculate D2E/DX2 analytically ! ! D21 D(1,2,8,17) -0.0014 calculate D2E/DX2 analytically ! ! D22 D(3,2,8,14) 57.9912 calculate D2E/DX2 analytically ! ! D23 D(3,2,8,16) -57.976 calculate D2E/DX2 analytically ! ! D24 D(3,2,8,17) -179.9981 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) -0.0012 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,10) 179.9944 calculate D2E/DX2 analytically ! ! D27 D(9,3,4,5) 179.9987 calculate D2E/DX2 analytically ! ! D28 D(9,3,4,10) -0.0057 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,11) 179.9955 calculate D2E/DX2 analytically ! ! D31 D(10,4,5,6) -179.9955 calculate D2E/DX2 analytically ! ! D32 D(10,4,5,11) 0.0 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 0.0012 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,12) -179.9987 calculate D2E/DX2 analytically ! ! D35 D(11,5,6,1) -179.9944 calculate D2E/DX2 analytically ! ! D36 D(11,5,6,12) 0.0057 calculate D2E/DX2 analytically ! ! D37 D(1,7,17,8) -0.002 calculate D2E/DX2 analytically ! ! D38 D(1,7,17,18) -114.1365 calculate D2E/DX2 analytically ! ! D39 D(1,7,17,19) 114.1164 calculate D2E/DX2 analytically ! ! D40 D(13,7,17,8) -121.5701 calculate D2E/DX2 analytically ! ! D41 D(13,7,17,18) 124.2954 calculate D2E/DX2 analytically ! ! D42 D(13,7,17,19) -7.4517 calculate D2E/DX2 analytically ! ! D43 D(15,7,17,8) 121.5641 calculate D2E/DX2 analytically ! ! D44 D(15,7,17,18) 7.4295 calculate D2E/DX2 analytically ! ! D45 D(15,7,17,19) -124.3176 calculate D2E/DX2 analytically ! ! D46 D(2,8,17,7) 0.002 calculate D2E/DX2 analytically ! ! D47 D(2,8,17,18) 114.1365 calculate D2E/DX2 analytically ! ! D48 D(2,8,17,19) -114.1164 calculate D2E/DX2 analytically ! ! D49 D(14,8,17,7) 121.5701 calculate D2E/DX2 analytically ! ! D50 D(14,8,17,18) -124.2954 calculate D2E/DX2 analytically ! ! D51 D(14,8,17,19) 7.4517 calculate D2E/DX2 analytically ! ! D52 D(16,8,17,7) -121.5641 calculate D2E/DX2 analytically ! ! D53 D(16,8,17,18) -7.4295 calculate D2E/DX2 analytically ! ! D54 D(16,8,17,19) 124.3176 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.745129 0.709600 -0.082034 2 6 0 -0.745113 -0.709588 -0.082286 3 6 0 -1.946285 -1.408958 -0.177724 4 6 0 -3.151202 -0.697881 -0.273233 5 6 0 -3.151218 0.697905 -0.272986 6 6 0 -1.946317 1.408976 -0.177225 7 6 0 0.596844 1.349507 0.024641 8 6 0 0.596874 -1.349502 0.024163 9 1 0 -1.951592 -2.497372 -0.178317 10 1 0 -4.091757 -1.242486 -0.348057 11 1 0 -4.091785 1.242515 -0.347617 12 1 0 -1.951649 2.497391 -0.177433 13 1 0 0.799454 2.019070 -0.837127 14 1 0 0.799500 -2.018755 -0.837842 15 1 0 0.660700 2.018810 0.907728 16 1 0 0.660746 -2.019116 0.907013 17 16 0 1.753178 -0.000001 0.116178 18 8 0 2.388052 -0.000223 1.415734 19 8 0 2.584823 0.000219 -1.067395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419188 0.000000 3 C 2.437256 1.393213 0.000000 4 C 2.794055 2.413683 1.402347 0.000000 5 C 2.413683 2.794055 2.428952 1.395786 0.000000 6 C 1.393213 2.437256 2.817934 2.428952 1.402347 7 C 1.490554 2.460112 3.757337 4.281165 3.815905 8 C 2.460112 1.490554 2.551853 3.815905 4.281165 9 H 3.427753 2.158932 1.088428 2.164773 3.414362 10 H 3.883468 3.399212 2.158651 1.089420 2.157630 11 H 3.399212 3.883468 3.415017 2.157630 1.089420 12 H 2.158932 3.427753 3.906352 3.414362 2.164773 13 H 2.161160 3.225065 4.441313 4.827782 4.203753 14 H 3.225065 2.161160 2.889108 4.203753 4.827782 15 H 2.161022 3.224994 4.441190 4.827595 4.203521 16 H 3.224994 2.161022 2.888868 4.203521 4.827595 17 S 2.604680 2.604680 3.969580 4.969066 4.969066 18 O 3.544571 3.544571 4.828055 5.832896 5.832896 19 O 3.544395 3.544395 4.827860 5.832668 5.832668 6 7 8 9 10 6 C 0.000000 7 C 2.551853 0.000000 8 C 3.757337 2.699009 0.000000 9 H 3.906352 4.618896 2.802371 0.000000 10 H 3.415017 5.370317 4.704600 2.486737 0.000000 11 H 2.158651 4.704600 5.370317 4.312290 2.485001 12 H 1.088428 2.802371 4.618896 4.994763 4.312290 13 H 2.889108 1.109959 3.482834 5.329215 5.899226 14 H 4.441313 3.482834 1.109959 2.869242 4.976633 15 H 2.888868 1.109904 3.482856 5.329114 5.899058 16 H 4.441190 3.482856 1.109904 2.868968 4.976408 17 S 3.969580 1.779511 1.779511 4.477601 5.993542 18 O 4.828055 2.639193 2.639193 5.254451 6.829502 19 O 4.827860 2.639163 2.639163 5.254282 6.829237 11 12 13 14 15 11 H 0.000000 12 H 2.486737 0.000000 13 H 4.976633 2.869242 0.000000 14 H 5.899226 5.329215 4.037824 0.000000 15 H 4.976408 2.868968 1.750364 4.400933 0.000000 16 H 5.899058 5.329114 4.400933 1.750364 4.037925 17 S 5.993542 4.477601 2.427967 2.427967 2.428097 18 O 6.829502 5.254451 3.417100 3.417100 2.705237 19 O 6.829237 5.254282 2.704871 2.704871 3.417319 16 17 18 19 16 H 0.000000 17 S 2.428097 0.000000 18 O 2.705237 1.446344 0.000000 19 O 3.417319 1.446540 2.490912 0.000000 Stoichiometry C8H8O2S Framework group CS[SG(O2S),X(C8H8)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000007 0.698654 0.709594 2 6 0 0.000007 0.698654 -0.709594 3 6 0 0.000007 1.903610 -1.408967 4 6 0 0.000032 3.112308 -0.697893 5 6 0 0.000032 3.112308 0.697893 6 6 0 0.000007 1.903610 1.408967 7 6 0 -0.000068 -0.647551 1.349505 8 6 0 -0.000068 -0.647551 -1.349505 9 1 0 -0.000015 1.908944 -2.497382 10 1 0 0.000125 4.055833 -1.242500 11 1 0 0.000125 4.055833 1.242500 12 1 0 -0.000015 1.908944 2.497382 13 1 0 0.875145 -0.781357 2.018912 14 1 0 0.875145 -0.781357 -2.018912 15 1 0 -0.875219 -0.781059 2.018963 16 1 0 -0.875219 -0.781059 -2.018963 17 16 0 -0.000090 -1.807506 0.000000 18 8 0 -1.245354 -2.543188 0.000000 19 8 0 1.245559 -2.542922 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5275188 0.6758338 0.5999858 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.000012848479 1.320264116371 1.340938051501 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 0.000012848479 1.320264116371 -1.340938051501 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 0.000012848479 3.597301021100 -2.662561375996 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 0.000060028098 5.881409486696 -1.318826754472 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 0.000060028098 5.881409486696 1.318826754472 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 0.000012848479 3.597301021100 2.662561375996 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 C7 Shell 7 SP 6 bf 25 - 28 -0.000128936821 -1.223693172224 2.550194350209 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 C8 Shell 8 SP 6 bf 29 - 32 -0.000128936821 -1.223693172224 -2.550194350209 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 H9 Shell 9 S 6 bf 33 - 33 -0.000027477502 3.607380544641 -4.719367111102 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 34 - 34 0.000235724375 7.664412698703 -2.347985465448 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 H11 Shell 11 S 6 bf 35 - 35 0.000235724375 7.664412698703 2.347985465448 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 H12 Shell 12 S 6 bf 36 - 36 -0.000027477502 3.607380544641 4.719367111102 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 1.653784415482 -1.476549856224 3.815191193565 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 1.653784415482 -1.476549856224 -3.815191193565 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 39 - 39 -1.653923378086 -1.475987204202 3.815286628768 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 40 - 40 -1.653923378086 -1.475987204202 -3.815286628768 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S17 Shell 17 SPD 6 bf 41 - 49 -0.000170232913 -3.415690412039 0.000000000000 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O18 Shell 18 SP 6 bf 50 - 53 -2.353377155443 -4.805928857385 0.000000000000 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O19 Shell 19 SP 6 bf 54 - 57 2.353765117850 -4.805426542181 0.000000000000 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 There are 33 symmetry adapted cartesian basis functions of A' symmetry. There are 25 symmetry adapted cartesian basis functions of A" symmetry. There are 32 symmetry adapted basis functions of A' symmetry. There are 25 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 340.9535937467 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= T EigKep= 7.07D-01 NBF= 32 25 NBsUse= 57 1.00D-06 EigRej= -1.00D+00 NBFU= 32 25 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hjt14\Desktop\Year 3\Year 3 lab\Computational Lab - Transition State\TS Tutorial\method3\Cheletropic\cheletropic_sem_IRCproduct_opt_fre_sem.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (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') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902527. 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) = -0.101645179218 A.U. after 2 cycles NFock= 1 Conv=0.63D-09 -V/T= 0.9971 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=1881883. There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 36. LinEq1: Iter= 0 NonCon= 36 RMS=2.38D-01 Max=3.88D+00 NDo= 36 AX will form 36 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 36 RMS=4.50D-02 Max=4.87D-01 NDo= 36 LinEq1: Iter= 2 NonCon= 36 RMS=7.39D-03 Max=6.88D-02 NDo= 36 LinEq1: Iter= 3 NonCon= 36 RMS=1.65D-03 Max=1.50D-02 NDo= 36 LinEq1: Iter= 4 NonCon= 36 RMS=5.42D-04 Max=4.09D-03 NDo= 36 LinEq1: Iter= 5 NonCon= 36 RMS=1.47D-04 Max=1.28D-03 NDo= 36 LinEq1: Iter= 6 NonCon= 34 RMS=2.82D-05 Max=3.37D-04 NDo= 36 LinEq1: Iter= 7 NonCon= 30 RMS=6.93D-06 Max=7.00D-05 NDo= 36 LinEq1: Iter= 8 NonCon= 18 RMS=1.10D-06 Max=8.54D-06 NDo= 36 LinEq1: Iter= 9 NonCon= 8 RMS=1.38D-07 Max=9.66D-07 NDo= 36 LinEq1: Iter= 10 NonCon= 1 RMS=1.77D-08 Max=1.16D-07 NDo= 36 LinEq1: Iter= 11 NonCon= 0 RMS=2.32D-09 Max=1.59D-08 NDo= 36 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 80.67 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 -- -1.17793 -1.11935 -1.04470 -1.03176 -0.99816 Alpha occ. eigenvalues -- -0.91463 -0.89281 -0.79311 -0.76058 -0.72277 Alpha occ. eigenvalues -- -0.64535 -0.59844 -0.59574 -0.59534 -0.55559 Alpha occ. eigenvalues -- -0.54856 -0.53902 -0.53413 -0.52354 -0.52252 Alpha occ. eigenvalues -- -0.48035 -0.47608 -0.45929 -0.43302 -0.42816 Alpha occ. eigenvalues -- -0.42113 -0.40654 -0.37286 -0.36102 Alpha virt. eigenvalues -- -0.00755 -0.00747 0.02409 0.07691 0.09667 Alpha virt. eigenvalues -- 0.10709 0.12246 0.13358 0.13875 0.14559 Alpha virt. eigenvalues -- 0.15939 0.16282 0.16476 0.16962 0.17226 Alpha virt. eigenvalues -- 0.17726 0.18793 0.19785 0.20411 0.20669 Alpha virt. eigenvalues -- 0.20946 0.21151 0.21495 0.32222 0.32731 Alpha virt. eigenvalues -- 0.32961 0.34536 0.36205 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17793 -1.11935 -1.04470 -1.03176 -0.99816 1 1 C 1S 0.19731 0.37296 -0.00066 -0.23068 -0.28944 2 1PX -0.00001 0.00000 -0.01281 0.00006 0.00001 3 1PY -0.06148 0.09871 0.00070 0.17684 -0.02740 4 1PZ -0.04082 -0.06813 0.00014 0.04605 -0.20382 5 2 C 1S 0.19731 0.37296 -0.00066 -0.23068 0.28944 6 1PX -0.00001 0.00000 -0.01281 0.00006 -0.00001 7 1PY -0.06148 0.09871 0.00070 0.17684 0.02740 8 1PZ 0.04082 0.06813 -0.00014 -0.04605 -0.20382 9 3 C 1S 0.06679 0.33436 0.00061 0.13764 0.38405 10 1PX 0.00000 0.00000 -0.00267 0.00001 0.00000 11 1PY -0.03216 -0.01606 0.00048 0.14982 -0.05676 12 1PZ 0.02940 0.13000 0.00022 0.04886 0.00718 13 4 C 1S 0.03570 0.31604 0.00130 0.35826 0.15496 14 1PX 0.00000 0.00000 -0.00056 0.00000 0.00000 15 1PY -0.02234 -0.11103 -0.00015 -0.02775 -0.07835 16 1PZ 0.00805 0.06032 0.00026 0.07518 -0.11341 17 5 C 1S 0.03570 0.31604 0.00130 0.35826 -0.15496 18 1PX 0.00000 0.00000 -0.00056 0.00000 0.00000 19 1PY -0.02234 -0.11103 -0.00015 -0.02775 0.07835 20 1PZ -0.00805 -0.06032 -0.00026 -0.07518 -0.11341 21 6 C 1S 0.06679 0.33436 0.00061 0.13764 -0.38405 22 1PX 0.00000 0.00000 -0.00267 0.00001 0.00000 23 1PY -0.03216 -0.01606 0.00048 0.14982 0.05676 24 1PZ -0.02940 -0.13000 -0.00022 -0.04886 0.00718 25 7 C 1S 0.24859 0.08742 -0.00107 -0.28034 -0.30510 26 1PX -0.00002 0.00002 -0.05006 0.00018 0.00000 27 1PY -0.03784 0.09860 -0.00015 -0.07437 -0.07720 28 1PZ -0.10562 -0.02277 0.00028 0.06471 -0.02097 29 8 C 1S 0.24859 0.08742 -0.00107 -0.28034 0.30510 30 1PX -0.00002 0.00002 -0.05006 0.00018 0.00000 31 1PY -0.03784 0.09860 -0.00015 -0.07437 0.07720 32 1PZ 0.10562 0.02277 -0.00028 -0.06471 -0.02097 33 9 H 1S 0.01993 0.09570 0.00017 0.03826 0.17243 34 10 H 1S 0.00704 0.08881 0.00047 0.13348 0.06549 35 11 H 1S 0.00704 0.08881 0.00047 0.13348 -0.06549 36 12 H 1S 0.01993 0.09570 0.00017 0.03826 -0.17243 37 13 H 1S 0.08549 0.02940 -0.02145 -0.09911 -0.13854 38 14 H 1S 0.08549 0.02940 -0.02145 -0.09911 0.13854 39 15 H 1S 0.08550 0.02940 0.02068 -0.09927 -0.13856 40 16 H 1S 0.08550 0.02940 0.02068 -0.09927 0.13856 41 17 S 1S 0.62022 -0.17516 -0.00023 0.05211 0.00000 42 1PX -0.00023 0.00021 -0.45512 0.00155 0.00000 43 1PY -0.05321 0.13033 -0.00088 -0.25446 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 -0.12056 45 1D 0 -0.03540 0.02018 -0.00011 -0.03500 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 -0.01982 48 1D+2 0.02598 -0.02276 0.00009 0.03742 0.00000 49 1D-2 0.00008 -0.00006 0.09997 -0.00032 0.00000 50 18 O 1S 0.32688 -0.17564 0.58782 0.24796 0.00000 51 1PX 0.20529 -0.09359 0.15686 0.09912 0.00000 52 1PY 0.12048 -0.03563 0.13606 0.01033 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 -0.02789 54 19 O 1S 0.32630 -0.17509 -0.58656 0.25195 0.00000 55 1PX -0.20512 0.09343 0.15655 -0.10016 0.00000 56 1PY 0.12027 -0.03547 -0.13609 0.01123 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 -0.02788 6 7 8 9 10 O O O O O Eigenvalues -- -0.91463 -0.89281 -0.79311 -0.76058 -0.72277 1 1 C 1S 0.05263 -0.22495 -0.20015 0.24559 -0.06336 2 1PX -0.00001 -0.00001 -0.00001 0.00000 0.00001 3 1PY -0.17187 -0.19152 0.07531 0.09794 0.11082 4 1PZ 0.03516 0.05678 0.31934 0.15748 -0.09852 5 2 C 1S -0.05263 -0.22495 -0.20015 -0.24559 -0.06336 6 1PX 0.00001 -0.00001 -0.00001 0.00000 0.00001 7 1PY 0.17187 -0.19152 0.07531 -0.09794 0.11082 8 1PZ 0.03516 -0.05678 -0.31934 0.15748 0.09852 9 3 C 1S 0.29562 -0.16074 0.30736 -0.07734 0.08780 10 1PX 0.00000 0.00000 -0.00001 0.00001 0.00000 11 1PY 0.13202 0.17529 0.02059 0.32334 0.06184 12 1PZ 0.00996 -0.02236 -0.18922 -0.00583 0.02923 13 4 C 1S 0.24115 0.32270 -0.09273 0.28161 -0.06362 14 1PX 0.00000 0.00001 -0.00001 0.00001 -0.00001 15 1PY -0.06918 0.14486 -0.11907 0.05310 -0.14104 16 1PZ -0.16977 0.12247 -0.19274 -0.18931 -0.07427 17 5 C 1S -0.24115 0.32270 -0.09273 -0.28161 -0.06362 18 1PX 0.00000 0.00001 -0.00001 -0.00001 -0.00001 19 1PY 0.06918 0.14486 -0.11907 -0.05310 -0.14104 20 1PZ -0.16977 -0.12247 0.19274 -0.18931 0.07427 21 6 C 1S -0.29562 -0.16074 0.30736 0.07734 0.08780 22 1PX 0.00000 0.00000 -0.00001 -0.00001 0.00000 23 1PY -0.13202 0.17529 0.02059 -0.32334 0.06184 24 1PZ 0.00996 0.02236 0.18922 -0.00583 -0.02923 25 7 C 1S 0.38425 0.24470 0.16189 -0.17555 -0.14976 26 1PX -0.00001 -0.00002 -0.00002 0.00000 0.00001 27 1PY -0.02044 -0.09926 -0.06434 0.20999 -0.18813 28 1PZ 0.02815 -0.01702 0.16500 -0.04846 -0.22168 29 8 C 1S -0.38425 0.24470 0.16189 0.17555 -0.14976 30 1PX 0.00001 -0.00002 -0.00002 0.00000 0.00001 31 1PY 0.02044 -0.09926 -0.06434 -0.20999 -0.18813 32 1PZ 0.02815 0.01702 -0.16500 -0.04846 0.22168 33 9 H 1S 0.12763 -0.05764 0.25066 -0.02971 0.02039 34 10 H 1S 0.12169 0.18156 -0.04466 0.21187 -0.08173 35 11 H 1S -0.12169 0.18156 -0.04466 -0.21187 -0.08173 36 12 H 1S -0.12763 -0.05764 0.25066 0.02971 0.02039 37 13 H 1S 0.17968 0.10674 0.13433 -0.11079 -0.13510 38 14 H 1S -0.17968 0.10674 0.13433 0.11079 -0.13510 39 15 H 1S 0.17969 0.10675 0.13436 -0.11077 -0.13515 40 16 H 1S -0.17969 0.10675 0.13436 0.11077 -0.13515 41 17 S 1S 0.00000 0.12757 0.02473 0.00000 0.39206 42 1PX 0.00000 -0.00008 -0.00001 0.00000 -0.00002 43 1PY 0.00000 0.20992 0.00847 0.00000 0.12891 44 1PZ 0.20758 0.00000 0.00000 -0.21007 0.00000 45 1D 0 0.00000 0.03815 0.01825 0.00000 0.01747 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.03248 0.00000 0.00000 -0.02235 0.00000 48 1D+2 0.00000 -0.02557 0.00218 0.00000 -0.01077 49 1D-2 0.00000 0.00000 0.00000 0.00000 -0.00001 50 18 O 1S 0.00000 -0.22323 -0.05095 0.00000 -0.38922 51 1PX 0.00000 -0.03047 0.00386 0.00000 0.16292 52 1PY 0.00000 0.03447 0.00710 0.00000 0.13486 53 1PZ 0.05631 0.00000 0.00000 -0.08297 0.00000 54 19 O 1S 0.00000 -0.22342 -0.05096 0.00000 -0.38922 55 1PX 0.00000 0.03050 -0.00385 0.00000 -0.16289 56 1PY 0.00000 0.03442 0.00709 0.00000 0.13474 57 1PZ 0.05629 0.00000 0.00000 -0.08293 0.00000 11 12 13 14 15 O O O O O Eigenvalues -- -0.64535 -0.59844 -0.59574 -0.59534 -0.55559 1 1 C 1S -0.06703 0.18957 -0.00001 -0.09026 -0.10920 2 1PX 0.00000 -0.00002 0.27423 -0.00007 -0.00014 3 1PY 0.20887 -0.16464 -0.00004 -0.14147 -0.15260 4 1PZ 0.02675 0.08512 -0.00005 -0.17984 -0.01107 5 2 C 1S -0.06703 -0.18957 -0.00001 -0.09026 0.10920 6 1PX 0.00000 0.00002 0.27423 -0.00007 0.00014 7 1PY 0.20887 0.16464 -0.00004 -0.14147 0.15260 8 1PZ -0.02675 0.08512 0.00005 0.17984 -0.01107 9 3 C 1S -0.07110 0.18958 0.00001 0.02935 0.02305 10 1PX 0.00000 0.00000 0.14016 -0.00004 0.00008 11 1PY -0.06022 -0.00754 0.00008 0.33086 -0.04597 12 1PZ 0.29968 -0.21579 0.00001 0.06104 0.37273 13 4 C 1S -0.02046 -0.19510 0.00000 -0.00061 0.05042 14 1PX -0.00002 -0.00001 0.08117 -0.00004 0.00002 15 1PY -0.23822 -0.16058 -0.00007 -0.31850 -0.12781 16 1PZ 0.24113 0.10136 -0.00005 -0.15399 0.00228 17 5 C 1S -0.02046 0.19510 0.00000 -0.00061 -0.05042 18 1PX -0.00002 0.00001 0.08117 -0.00004 -0.00002 19 1PY -0.23822 0.16058 -0.00007 -0.31850 0.12781 20 1PZ -0.24113 0.10136 0.00005 0.15399 0.00228 21 6 C 1S -0.07110 -0.18958 0.00001 0.02935 -0.02305 22 1PX 0.00000 0.00000 0.14016 -0.00004 -0.00008 23 1PY -0.06022 0.00754 0.00008 0.33086 0.04597 24 1PZ -0.29968 -0.21579 -0.00001 -0.06104 0.37273 25 7 C 1S 0.09139 0.03116 0.00004 0.05939 0.02787 26 1PX -0.00002 -0.00004 0.45639 -0.00011 -0.00057 27 1PY -0.15539 0.31265 -0.00006 -0.07525 0.16513 28 1PZ 0.23936 -0.08008 0.00000 -0.12271 0.22398 29 8 C 1S 0.09139 -0.03116 0.00004 0.05939 -0.02787 30 1PX -0.00002 0.00004 0.45639 -0.00011 0.00057 31 1PY -0.15539 -0.31265 -0.00006 -0.07525 -0.16513 32 1PZ -0.23936 -0.08008 0.00000 0.12271 0.22398 33 9 H 1S -0.22663 0.24504 0.00000 -0.02681 -0.25638 34 10 H 1S -0.22355 -0.22920 -0.00002 -0.13612 -0.05306 35 11 H 1S -0.22355 0.22920 -0.00002 -0.13612 0.05306 36 12 H 1S -0.22663 -0.24504 0.00000 -0.02681 0.25638 37 13 H 1S 0.14226 -0.04339 0.22782 -0.01234 0.08937 38 14 H 1S 0.14226 0.04339 0.22782 -0.01234 -0.08937 39 15 H 1S 0.14227 -0.04331 -0.22777 -0.01226 0.09002 40 16 H 1S 0.14227 0.04331 -0.22777 -0.01226 -0.09002 41 17 S 1S 0.00400 0.00000 -0.00004 -0.09694 0.00000 42 1PX 0.00000 0.00000 0.16705 -0.00007 0.00000 43 1PY -0.05859 0.00000 0.00002 0.22274 0.00000 44 1PZ 0.00000 -0.22148 0.00000 0.00000 -0.34348 45 1D 0 0.01968 0.00000 0.00001 0.02600 0.00000 46 1D+1 0.00000 0.00001 0.00000 0.00000 -0.00002 47 1D-1 0.00000 0.00580 0.00000 0.00000 -0.00293 48 1D+2 0.00750 0.00000 -0.00002 -0.00614 0.00000 49 1D-2 0.00000 0.00000 0.02438 -0.00002 0.00000 50 18 O 1S -0.04988 0.00000 0.18790 0.21678 0.00000 51 1PX 0.03616 0.00000 -0.08919 -0.28220 0.00000 52 1PY -0.00499 0.00000 -0.17036 -0.00458 0.00000 53 1PZ 0.00000 -0.16441 0.00000 0.00000 -0.28705 54 19 O 1S -0.04988 0.00000 -0.18784 0.21680 0.00000 55 1PX -0.03615 0.00000 -0.08915 0.28208 0.00000 56 1PY -0.00500 0.00000 0.17023 -0.00458 0.00000 57 1PZ 0.00000 -0.16429 0.00000 0.00000 -0.28695 16 17 18 19 20 O O O O O Eigenvalues -- -0.54856 -0.53902 -0.53413 -0.52354 -0.52252 1 1 C 1S -0.00007 -0.06410 -0.05013 -0.00463 -0.00001 2 1PX 0.12908 0.00003 0.00004 -0.00085 0.19564 3 1PY -0.00023 -0.02988 0.20993 -0.29196 -0.00127 4 1PZ 0.00001 0.31987 -0.02290 0.10465 0.00043 5 2 C 1S 0.00007 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0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 0.772861 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.772861 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.772887 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.772887 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 3.555580 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.924115 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.924259 Mulliken charges: 1 1 C 0.043028 2 C 0.043028 3 C -0.169651 4 C -0.137211 5 C -0.137211 6 C -0.169651 7 C -0.797111 8 C -0.797111 9 H 0.157525 10 H 0.151145 11 H 0.151145 12 H 0.157525 13 H 0.227139 14 H 0.227139 15 H 0.227113 16 H 0.227113 17 S 2.444420 18 O -0.924115 19 O -0.924259 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.043028 2 C 0.043028 3 C -0.012125 4 C 0.013934 5 C 0.013934 6 C -0.012125 7 C -0.342860 8 C -0.342860 17 S 2.444420 18 O -0.924115 19 O -0.924259 APT charges: 1 1 C 0.143811 2 C 0.143811 3 C -0.190015 4 C -0.187213 5 C -0.187213 6 C -0.190015 7 C -1.157966 8 C -1.157966 9 H 0.187672 10 H 0.190203 11 H 0.190203 12 H 0.187672 13 H 0.270518 14 H 0.270518 15 H 0.270492 16 H 0.270492 17 S 3.458280 18 O -1.256604 19 O -1.256594 Sum of APT charges = 0.00009 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.143811 2 C 0.143811 3 C -0.002342 4 C 0.002990 5 C 0.002990 6 C -0.002342 7 C -0.616956 8 C -0.616956 17 S 3.458280 18 O -1.256604 19 O -1.256594 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0020 Y= 5.0178 Z= 0.0000 Tot= 5.0178 N-N= 3.409535937467D+02 E-N=-6.097491952781D+02 KE=-3.445633133177D+01 Symmetry A' KE=-2.210929897581D+01 Symmetry A" KE=-1.234703235596D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.177931 -1.007988 2 O -1.119350 -1.081506 3 O -1.044699 -0.846544 4 O -1.031758 -0.985981 5 O -0.998161 -1.003175 6 O -0.914635 -0.917604 7 O -0.892811 -0.861527 8 O -0.793108 -0.778425 9 O -0.760581 -0.732013 10 O -0.722768 -0.650947 11 O -0.645348 -0.624183 12 O -0.598435 -0.585353 13 O -0.595742 -0.562588 14 O -0.595345 -0.506912 15 O -0.555592 -0.499050 16 O -0.548558 -0.543573 17 O -0.539018 -0.473645 18 O -0.534128 -0.487103 19 O -0.523544 -0.436748 20 O -0.522522 -0.393912 21 O -0.480350 -0.458391 22 O -0.476080 -0.442094 23 O -0.459286 -0.434135 24 O -0.433021 -0.302708 25 O -0.428159 -0.264089 26 O -0.421127 -0.258113 27 O -0.406535 -0.303774 28 O -0.372863 -0.395687 29 O -0.361020 -0.390397 30 V -0.007552 -0.287261 31 V -0.007473 -0.285220 32 V 0.024092 -0.191583 33 V 0.076914 -0.243508 34 V 0.096673 -0.192242 35 V 0.107086 -0.157887 36 V 0.122457 -0.172061 37 V 0.133577 -0.123951 38 V 0.138747 -0.114761 39 V 0.145589 -0.223728 40 V 0.159391 -0.193466 41 V 0.162823 -0.175591 42 V 0.164762 -0.183517 43 V 0.169621 -0.270385 44 V 0.172263 -0.200697 45 V 0.177261 -0.212090 46 V 0.187928 -0.248189 47 V 0.197848 -0.259573 48 V 0.204114 -0.266051 49 V 0.206694 -0.257915 50 V 0.209459 -0.234427 51 V 0.211512 -0.228983 52 V 0.214946 -0.200665 53 V 0.322221 -0.117598 54 V 0.327311 -0.116749 55 V 0.329605 -0.111707 56 V 0.345355 -0.076459 57 V 0.362048 -0.039394 Total kinetic energy from orbitals=-3.445633133177D+01 Exact polarizability: 44.201 0.001 112.244 0.000 0.000 85.578 Approx polarizability: 34.355 0.001 83.321 0.000 0.000 76.631 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -2.8300 -0.9804 -0.0874 -0.0094 0.4704 1.7005 Low frequencies --- 51.5818 127.8419 230.4198 Diagonal vibrational polarizability: 100.3594546 45.6475882 41.5357800 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 -- 51.5818 127.8419 230.4198 Red. masses -- 5.0463 3.8454 3.5022 Frc consts -- 0.0079 0.0370 0.1096 IR Inten -- 6.9442 0.0000 11.8032 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.00 0.00 -0.04 0.00 0.00 0.20 0.00 0.00 2 6 -0.11 0.00 0.00 0.04 0.00 0.00 0.20 0.00 0.00 3 6 0.03 0.00 0.00 0.22 0.00 0.00 0.16 0.00 0.00 4 6 0.17 0.00 0.00 0.15 0.00 0.00 -0.16 0.00 0.00 5 6 0.17 0.00 0.00 -0.15 0.00 0.00 -0.16 0.00 0.00 6 6 0.03 0.00 0.00 -0.22 0.00 0.00 0.16 0.00 0.00 7 6 -0.22 0.00 0.00 0.12 0.00 0.00 -0.07 0.00 0.00 8 6 -0.22 0.00 0.00 -0.12 0.00 0.00 -0.07 0.00 0.00 9 1 0.03 0.00 0.00 0.39 0.00 0.00 0.27 0.00 0.00 10 1 0.28 0.00 0.00 0.29 0.00 0.00 -0.41 0.00 0.00 11 1 0.28 0.00 0.00 -0.29 0.00 0.00 -0.41 0.00 0.00 12 1 0.03 0.00 0.00 -0.39 0.00 0.00 0.27 0.00 0.00 13 1 -0.33 -0.01 0.14 0.23 0.07 -0.13 -0.19 -0.15 0.13 14 1 -0.33 -0.01 -0.14 -0.23 -0.07 -0.13 -0.19 -0.15 -0.13 15 1 -0.33 0.01 -0.14 0.23 -0.07 0.13 -0.19 0.15 -0.13 16 1 -0.33 0.01 0.14 -0.23 0.07 0.13 -0.19 0.15 0.13 17 16 -0.01 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 18 8 0.13 -0.23 0.00 0.00 0.00 0.18 -0.01 -0.08 0.00 19 8 0.13 0.23 0.00 0.00 0.00 -0.18 -0.01 0.08 0.00 4 5 6 A" A' A" Frequencies -- 263.4051 298.7353 299.2856 Red. masses -- 3.2579 10.8267 5.8767 Frc consts -- 0.1332 0.5693 0.3101 IR Inten -- 0.0001 13.8228 19.6850 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.00 0.00 0.17 -0.01 0.00 0.03 0.25 2 6 -0.03 0.00 0.00 0.00 0.17 0.01 0.00 -0.03 0.25 3 6 0.02 0.00 0.00 0.00 0.21 0.03 0.00 -0.16 0.04 4 6 0.04 0.00 0.00 0.00 0.24 0.00 0.00 -0.07 -0.16 5 6 -0.04 0.00 0.00 0.00 0.24 0.00 0.00 0.07 -0.16 6 6 -0.02 0.00 0.00 0.00 0.21 -0.03 0.00 0.16 0.04 7 6 0.18 0.00 0.00 0.00 0.08 -0.12 0.00 -0.05 0.16 8 6 -0.18 0.00 0.00 0.00 0.08 0.12 0.00 0.05 0.16 9 1 0.03 0.00 0.00 0.00 0.21 0.03 0.00 -0.37 0.04 10 1 0.09 0.00 0.00 0.00 0.22 -0.02 0.00 -0.14 -0.28 11 1 -0.09 0.00 0.00 0.00 0.22 0.02 0.00 0.14 -0.28 12 1 -0.03 0.00 0.00 0.00 0.21 -0.03 0.00 0.37 0.04 13 1 0.38 0.03 -0.24 0.00 0.10 -0.11 0.00 -0.10 0.13 14 1 -0.38 -0.03 -0.24 0.00 0.10 0.11 0.00 0.10 0.13 15 1 0.38 -0.03 0.24 0.00 0.10 -0.11 0.00 -0.10 0.13 16 1 -0.38 0.03 0.24 0.00 0.10 0.11 0.00 0.10 0.13 17 16 0.00 0.00 0.00 0.00 -0.14 0.00 0.00 0.00 0.01 18 8 0.00 0.00 -0.22 0.16 -0.42 0.00 0.00 0.00 -0.23 19 8 0.00 0.00 0.22 -0.16 -0.42 0.00 0.00 0.00 -0.23 7 8 9 A' A' A" Frequencies -- 324.9287 403.9902 450.0196 Red. masses -- 2.6821 2.5577 6.7350 Frc consts -- 0.1668 0.2459 0.8036 IR Inten -- 7.3908 14.1432 154.1439 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.20 0.00 0.00 0.00 0.02 0.18 2 6 0.01 0.00 0.00 0.20 0.00 0.00 0.00 -0.02 0.18 3 6 -0.01 0.00 0.00 -0.17 0.00 0.00 0.00 -0.11 0.08 4 6 0.01 0.00 0.00 0.05 0.00 0.00 0.00 -0.05 -0.05 5 6 0.01 0.00 0.00 0.05 0.00 0.00 0.00 0.05 -0.05 6 6 -0.01 0.00 0.00 -0.17 0.00 0.00 0.00 0.11 0.08 7 6 0.11 0.00 0.00 0.00 0.00 0.00 0.00 -0.09 -0.13 8 6 0.11 0.00 0.00 0.00 0.00 0.00 0.00 0.09 -0.13 9 1 -0.03 0.00 0.00 -0.57 0.00 0.00 0.00 -0.23 0.08 10 1 0.04 0.00 0.00 0.12 0.00 0.00 0.00 -0.11 -0.15 11 1 0.04 0.00 0.00 0.12 0.00 0.00 0.00 0.11 -0.15 12 1 -0.03 0.00 0.00 -0.57 0.00 0.00 0.00 0.23 0.08 13 1 0.36 -0.01 -0.30 -0.12 -0.13 0.12 0.00 -0.30 -0.17 14 1 0.36 -0.01 0.30 -0.12 -0.13 -0.12 0.00 0.30 -0.17 15 1 0.36 0.01 0.30 -0.12 0.13 -0.12 0.00 -0.30 -0.17 16 1 0.36 0.01 -0.30 -0.12 0.13 0.12 0.00 0.30 -0.17 17 16 -0.12 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.27 18 8 -0.02 -0.17 0.00 -0.01 -0.02 0.00 0.00 0.00 0.23 19 8 -0.02 0.17 0.00 -0.01 0.02 0.00 0.00 0.00 0.23 10 11 12 A" A' A" Frequencies -- 454.9639 495.8712 535.1863 Red. masses -- 2.3523 12.6015 6.0897 Frc consts -- 0.2869 1.8256 1.0277 IR Inten -- 0.0000 138.0195 1.5843 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.00 0.00 0.00 0.01 0.01 0.00 0.22 -0.05 2 6 -0.13 0.00 0.00 0.00 0.01 -0.01 0.00 -0.22 -0.05 3 6 -0.09 0.00 0.00 0.00 -0.13 -0.16 0.00 -0.18 0.10 4 6 0.19 0.00 0.00 0.00 -0.25 0.00 0.00 -0.20 0.17 5 6 -0.19 0.00 0.00 0.00 -0.25 0.00 0.00 0.20 0.17 6 6 0.09 0.00 0.00 0.00 -0.13 0.16 0.00 0.18 0.10 7 6 0.00 0.00 0.00 0.00 0.12 0.12 0.00 0.23 -0.11 8 6 0.00 0.00 0.00 0.00 0.12 -0.12 0.00 -0.23 -0.11 9 1 -0.20 0.00 0.00 0.00 -0.14 -0.15 0.00 -0.04 0.10 10 1 0.56 0.00 0.00 0.00 -0.19 0.09 0.00 -0.28 0.00 11 1 -0.56 0.00 0.00 0.00 -0.19 -0.09 0.00 0.28 0.00 12 1 0.20 0.00 0.00 0.00 -0.14 0.15 0.00 0.04 0.10 13 1 -0.13 -0.10 0.13 -0.02 0.09 0.15 0.01 0.27 -0.12 14 1 0.13 0.10 0.13 -0.02 0.09 -0.15 -0.01 -0.27 -0.12 15 1 -0.13 0.10 -0.13 0.02 0.09 0.15 -0.01 0.27 -0.12 16 1 0.13 -0.10 -0.13 0.02 0.09 -0.15 0.01 -0.27 -0.12 17 16 0.00 0.00 0.00 0.00 0.36 0.00 0.00 0.00 -0.01 18 8 0.00 0.00 0.00 0.36 -0.17 0.00 0.00 0.00 -0.06 19 8 0.00 0.00 0.00 -0.36 -0.17 0.00 0.00 0.00 -0.06 13 14 15 A' A" A' Frequencies -- 586.9466 637.9518 796.5454 Red. masses -- 6.5185 2.5557 1.1838 Frc consts -- 1.3231 0.6128 0.4425 IR Inten -- 18.4446 0.0000 43.9329 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.18 0.00 0.23 0.00 0.00 -0.02 0.00 0.00 2 6 0.00 -0.18 0.00 -0.23 0.00 0.00 -0.02 0.00 0.00 3 6 0.00 0.00 0.31 0.10 0.00 0.00 0.05 0.00 0.00 4 6 0.00 0.20 0.02 -0.08 0.00 0.00 0.06 0.00 0.00 5 6 0.00 0.20 -0.02 0.08 0.00 0.00 0.06 0.00 0.00 6 6 0.00 0.00 -0.31 -0.10 0.00 0.00 0.05 0.00 0.00 7 6 0.00 -0.11 0.20 0.06 0.00 0.00 -0.04 0.00 0.00 8 6 0.00 -0.11 -0.20 -0.06 0.00 0.00 -0.04 0.00 0.00 9 1 0.00 0.01 0.29 0.41 0.00 0.00 -0.39 0.00 0.00 10 1 0.00 0.08 -0.17 -0.23 0.00 0.00 -0.56 0.00 0.00 11 1 0.00 0.08 0.17 0.23 0.00 0.00 -0.56 0.00 0.00 12 1 0.00 0.01 -0.29 -0.41 0.00 0.00 -0.39 0.00 0.00 13 1 -0.02 -0.16 0.21 -0.15 -0.18 0.22 0.06 0.06 -0.09 14 1 -0.02 -0.16 -0.21 0.15 0.18 0.22 0.06 0.06 0.09 15 1 0.02 -0.16 0.21 -0.15 0.18 -0.22 0.06 -0.06 0.09 16 1 0.02 -0.16 -0.21 0.15 -0.18 -0.22 0.06 -0.06 -0.09 17 16 0.00 0.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.09 -0.01 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 19 8 -0.09 -0.01 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 16 17 18 A' A" A" Frequencies -- 797.9096 824.5972 850.0599 Red. masses -- 4.5348 5.8581 6.3761 Frc consts -- 1.7010 2.3469 2.7146 IR Inten -- 40.0749 15.4580 198.9655 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.01 0.00 0.09 0.05 0.00 0.00 -0.02 2 6 0.00 0.01 -0.01 0.00 -0.09 0.05 0.00 0.00 -0.02 3 6 0.00 0.03 -0.06 0.00 0.05 0.24 0.00 0.05 -0.01 4 6 0.00 -0.03 -0.01 0.00 0.28 -0.17 0.00 0.08 -0.01 5 6 0.00 -0.03 0.01 0.00 -0.28 -0.17 0.00 -0.08 -0.01 6 6 0.00 0.03 0.06 0.00 -0.05 0.24 0.00 -0.05 -0.01 7 6 0.00 0.15 0.32 0.00 0.13 -0.14 0.00 0.24 0.30 8 6 0.00 0.15 -0.32 0.00 -0.13 -0.14 0.00 -0.24 0.30 9 1 0.00 0.04 -0.06 0.00 -0.15 0.22 0.00 0.10 -0.01 10 1 0.00 0.01 0.06 0.00 0.30 -0.08 0.00 0.13 0.09 11 1 0.00 0.01 -0.06 0.00 -0.30 -0.08 0.00 -0.13 0.09 12 1 0.00 0.04 0.06 0.00 0.15 0.22 0.00 -0.10 -0.01 13 1 -0.02 0.26 0.32 0.02 0.20 -0.13 -0.03 0.25 0.27 14 1 -0.02 0.26 -0.32 -0.02 -0.20 -0.13 0.03 -0.25 0.27 15 1 0.02 0.26 0.32 -0.02 0.20 -0.13 0.03 0.25 0.27 16 1 0.02 0.26 -0.32 0.02 -0.20 -0.13 -0.03 -0.25 0.27 17 16 0.00 -0.12 0.00 0.00 0.00 0.04 0.00 0.00 -0.25 18 8 -0.07 -0.04 0.00 0.00 0.00 -0.02 0.00 0.00 0.02 19 8 0.07 -0.04 0.00 0.00 0.00 -0.02 0.00 0.00 0.02 19 20 21 A" A' A' Frequencies -- 874.6258 885.0648 900.1922 Red. masses -- 1.4867 2.9396 1.8409 Frc consts -- 0.6701 1.3567 0.8789 IR Inten -- 0.0000 9.9399 60.1249 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.00 0.00 0.00 -0.03 -0.11 -0.05 0.00 0.00 2 6 -0.06 0.00 0.00 0.00 -0.03 0.11 -0.05 0.00 0.00 3 6 -0.06 0.00 0.00 0.00 -0.08 0.17 -0.02 0.00 0.00 4 6 -0.03 0.00 0.00 0.00 -0.06 0.00 0.05 0.00 0.00 5 6 0.03 0.00 0.00 0.00 -0.06 0.00 0.05 0.00 0.00 6 6 0.06 0.00 0.00 0.00 -0.08 -0.17 -0.02 0.00 0.00 7 6 -0.12 0.00 0.00 0.00 0.17 -0.08 0.15 0.00 0.00 8 6 0.12 0.00 0.00 0.00 0.17 0.08 0.15 0.00 0.00 9 1 0.42 0.00 0.00 0.00 -0.26 0.16 0.07 0.00 0.00 10 1 0.18 0.00 0.00 0.00 -0.13 -0.10 -0.29 0.00 0.00 11 1 -0.18 0.00 0.00 0.00 -0.13 0.10 -0.29 0.00 0.00 12 1 -0.42 0.00 0.00 0.00 -0.26 -0.16 0.07 0.00 0.00 13 1 0.16 -0.07 -0.32 0.03 0.37 -0.08 -0.18 0.06 0.39 14 1 -0.16 0.07 -0.32 0.03 0.37 0.08 -0.18 0.06 -0.39 15 1 0.16 0.07 0.32 -0.03 0.37 -0.08 -0.18 -0.06 -0.39 16 1 -0.16 -0.07 0.32 -0.03 0.37 0.08 -0.18 -0.06 0.39 17 16 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.01 0.00 0.00 0.00 -0.06 -0.06 0.00 19 8 0.00 0.00 -0.01 0.00 0.00 0.00 -0.06 0.06 0.00 22 23 24 A" A' A" Frequencies -- 913.2306 956.4804 983.6269 Red. masses -- 1.4437 1.4839 1.6450 Frc consts -- 0.7094 0.7998 0.9377 IR Inten -- 0.0000 1.8419 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.00 0.00 0.03 0.00 0.00 0.01 0.00 0.00 2 6 0.07 0.00 0.00 0.03 0.00 0.00 -0.01 0.00 0.00 3 6 -0.09 0.00 0.00 -0.11 0.00 0.00 0.08 0.00 0.00 4 6 -0.05 0.00 0.00 0.07 0.00 0.00 -0.15 0.00 0.00 5 6 0.05 0.00 0.00 0.07 0.00 0.00 0.15 0.00 0.00 6 6 0.09 0.00 0.00 -0.11 0.00 0.00 -0.08 0.00 0.00 7 6 0.07 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 8 6 -0.07 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 9 1 0.47 0.00 0.00 0.52 0.00 0.00 -0.32 0.00 0.00 10 1 0.32 0.00 0.00 -0.36 0.00 0.00 0.60 0.00 0.00 11 1 -0.32 0.00 0.00 -0.36 0.00 0.00 -0.60 0.00 0.00 12 1 -0.47 0.00 0.00 0.52 0.00 0.00 0.32 0.00 0.00 13 1 -0.09 0.16 0.21 0.03 -0.17 -0.10 0.00 -0.07 -0.02 14 1 0.09 -0.16 0.21 0.03 -0.17 0.10 0.00 0.07 -0.02 15 1 -0.09 -0.16 -0.21 0.03 0.17 0.10 0.00 0.07 0.02 16 1 0.09 0.16 -0.21 0.03 0.17 -0.10 0.00 -0.07 0.02 17 16 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 -0.01 0.03 0.02 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.01 0.03 -0.02 0.00 0.00 0.00 0.00 25 26 27 A' A' A" Frequencies -- 1028.4417 1036.0611 1052.3992 Red. masses -- 15.5987 1.2137 1.1908 Frc consts -- 9.7207 0.7676 0.7770 IR Inten -- 428.4262 94.1961 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 -0.05 -0.06 0.00 0.00 -0.08 0.00 0.00 2 6 0.00 -0.03 0.05 -0.06 0.00 0.00 0.08 0.00 0.00 3 6 0.00 0.08 -0.04 0.03 0.00 0.00 -0.02 0.00 0.00 4 6 0.00 -0.01 -0.06 -0.01 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.01 0.06 -0.01 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.08 0.04 0.03 0.00 0.00 0.02 0.00 0.00 7 6 0.00 -0.03 0.03 0.04 0.00 0.00 0.04 0.00 0.00 8 6 0.00 -0.03 -0.03 0.04 0.00 0.00 -0.04 0.00 0.00 9 1 0.00 -0.03 -0.04 -0.16 0.00 0.00 0.08 0.00 0.00 10 1 0.00 0.10 0.14 0.02 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.10 -0.14 0.02 0.00 0.00 0.00 0.00 0.00 12 1 0.00 -0.03 0.04 -0.16 0.00 0.00 -0.08 0.00 0.00 13 1 0.05 0.12 -0.07 -0.05 -0.48 0.00 -0.04 -0.49 -0.02 14 1 0.05 0.12 0.07 -0.05 -0.48 0.00 0.04 0.49 -0.02 15 1 -0.05 0.10 -0.07 -0.05 0.48 0.00 -0.04 0.49 0.02 16 1 -0.05 0.10 0.07 -0.05 0.48 0.00 0.04 -0.49 0.02 17 16 0.00 -0.35 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 18 8 0.50 0.32 0.00 0.03 0.02 0.00 0.00 0.00 0.00 19 8 -0.50 0.32 0.00 0.03 -0.02 0.00 0.00 0.00 0.00 28 29 30 A' A' A" Frequencies -- 1076.2890 1136.9221 1146.4480 Red. masses -- 3.4480 1.4859 1.5243 Frc consts -- 2.3533 1.1316 1.1804 IR Inten -- 73.3522 16.4510 9.9419 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 0.18 0.00 -0.02 -0.01 0.00 -0.02 0.09 2 6 0.00 0.06 -0.18 0.00 -0.02 0.01 0.00 0.02 0.09 3 6 0.00 -0.18 0.01 0.00 0.06 0.07 0.00 -0.01 -0.10 4 6 0.00 0.06 0.18 0.00 -0.10 0.05 0.00 0.01 0.03 5 6 0.00 0.06 -0.18 0.00 -0.10 -0.05 0.00 -0.01 0.03 6 6 0.00 -0.18 -0.01 0.00 0.06 -0.07 0.00 0.01 -0.10 7 6 0.00 0.07 -0.01 0.00 0.00 -0.01 0.00 0.05 -0.04 8 6 0.00 0.07 0.01 0.00 0.00 0.01 0.00 -0.05 -0.04 9 1 0.00 0.49 0.02 0.00 0.55 0.07 0.00 -0.37 -0.09 10 1 0.00 -0.23 -0.31 0.00 0.11 0.40 0.00 0.27 0.48 11 1 0.00 -0.23 0.31 0.00 0.11 -0.40 0.00 -0.27 0.48 12 1 0.00 0.49 -0.02 0.00 0.55 -0.07 0.00 0.37 -0.09 13 1 0.01 0.00 -0.03 -0.01 0.03 0.01 0.05 0.08 -0.08 14 1 0.01 0.00 0.03 -0.01 0.03 -0.01 -0.05 -0.08 -0.08 15 1 -0.01 0.00 -0.03 0.01 0.03 0.01 -0.05 0.08 -0.08 16 1 -0.01 0.00 0.03 0.01 0.03 -0.01 0.05 -0.08 -0.08 17 16 0.00 -0.04 0.00 0.00 0.01 0.00 0.00 0.00 0.01 18 8 0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A' A" A' Frequencies -- 1185.7186 1204.2265 1209.1096 Red. masses -- 6.3958 1.1305 1.1624 Frc consts -- 5.2980 0.9659 1.0012 IR Inten -- 648.4212 128.8483 29.8187 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 -0.01 -0.01 2 6 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 -0.01 0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 4 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 -0.02 5 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.01 0.02 6 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.02 7 6 -0.07 0.00 0.00 0.00 -0.04 -0.06 0.00 -0.05 -0.06 8 6 -0.07 0.00 0.00 0.00 0.04 -0.06 0.00 -0.05 0.06 9 1 0.01 0.00 0.00 0.00 -0.24 0.01 0.00 0.11 -0.01 10 1 0.00 0.00 0.00 0.00 -0.02 -0.02 0.00 -0.07 -0.15 11 1 0.00 0.00 0.00 0.00 0.02 -0.02 0.00 -0.07 0.15 12 1 0.01 0.00 0.00 0.00 0.24 0.01 0.00 0.11 0.01 13 1 0.09 -0.33 -0.26 -0.26 0.18 0.34 -0.27 0.19 0.35 14 1 0.09 -0.33 0.26 0.26 -0.18 0.34 -0.27 0.19 -0.35 15 1 0.10 0.33 0.26 0.26 0.18 0.34 0.27 0.19 0.34 16 1 0.10 0.33 -0.26 -0.26 -0.18 0.34 0.27 0.19 -0.34 17 16 0.30 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 18 8 -0.26 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.26 0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 35 36 A" A' A' Frequencies -- 1219.2355 1232.4376 1246.4578 Red. masses -- 1.1973 1.2289 1.3703 Frc consts -- 1.0486 1.0998 1.2544 IR Inten -- 60.1694 116.1419 286.5299 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.03 0.00 0.02 0.03 0.00 -0.03 0.03 2 6 0.00 0.07 0.03 0.00 0.02 -0.03 0.00 -0.03 -0.03 3 6 0.00 0.03 0.00 0.00 -0.05 0.02 0.00 -0.05 -0.04 4 6 0.00 -0.02 0.01 0.00 0.02 0.05 0.00 0.06 0.02 5 6 0.00 0.02 0.01 0.00 0.02 -0.05 0.00 0.06 -0.02 6 6 0.00 -0.03 0.00 0.00 -0.05 -0.02 0.00 -0.05 0.04 7 6 0.00 -0.04 0.00 0.00 0.04 -0.03 0.00 -0.08 0.00 8 6 0.00 0.04 0.00 0.00 0.04 0.03 0.00 -0.08 0.00 9 1 0.00 -0.05 0.00 0.00 -0.31 0.02 0.00 -0.05 -0.04 10 1 0.00 -0.15 -0.22 0.00 0.25 0.44 0.00 0.21 0.26 11 1 0.00 0.15 -0.22 0.00 0.25 -0.44 0.00 0.21 -0.26 12 1 0.00 0.05 0.00 0.00 -0.31 -0.02 0.00 -0.05 0.04 13 1 0.18 0.39 -0.14 -0.16 -0.14 0.16 0.15 0.39 -0.09 14 1 -0.18 -0.39 -0.14 -0.16 -0.14 -0.16 0.15 0.39 0.09 15 1 -0.18 0.39 -0.14 0.16 -0.14 0.16 -0.15 0.39 -0.09 16 1 0.18 -0.39 -0.14 0.16 -0.14 -0.16 -0.15 0.39 0.09 17 16 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.02 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A" A" A' Frequencies -- 1256.0961 1288.6221 1374.3370 Red. masses -- 1.9390 1.5775 3.9683 Frc consts -- 1.8025 1.5434 4.4162 IR Inten -- 61.8033 0.9969 56.1114 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 0.14 0.00 -0.07 0.00 0.00 0.22 0.01 2 6 0.00 0.06 0.14 0.00 0.07 0.00 0.00 0.22 -0.01 3 6 0.00 0.02 -0.05 0.00 0.07 -0.01 0.00 0.09 0.10 4 6 0.00 -0.01 -0.01 0.00 0.01 0.05 0.00 -0.11 0.17 5 6 0.00 0.01 -0.01 0.00 -0.01 0.05 0.00 -0.11 -0.17 6 6 0.00 -0.02 -0.05 0.00 -0.07 -0.01 0.00 0.09 -0.10 7 6 0.00 0.09 -0.08 0.00 0.11 -0.02 0.00 -0.16 0.05 8 6 0.00 -0.09 -0.08 0.00 -0.11 -0.02 0.00 -0.16 -0.05 9 1 0.00 0.62 -0.04 0.00 -0.42 -0.01 0.00 -0.48 0.09 10 1 0.00 -0.06 -0.11 0.00 -0.24 -0.38 0.00 -0.25 -0.10 11 1 0.00 0.06 -0.11 0.00 0.24 -0.38 0.00 -0.25 0.10 12 1 0.00 -0.62 -0.04 0.00 0.42 -0.01 0.00 -0.48 -0.09 13 1 -0.13 0.03 0.11 -0.02 -0.22 -0.04 0.04 0.15 0.04 14 1 0.13 -0.03 0.11 0.02 0.22 -0.04 0.04 0.15 -0.04 15 1 0.13 0.03 0.11 0.02 -0.22 -0.04 -0.04 0.15 0.04 16 1 -0.13 -0.03 0.11 -0.02 0.22 -0.04 -0.04 0.15 -0.04 17 16 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 18 8 0.00 0.00 -0.01 0.00 0.00 -0.01 0.01 0.00 0.00 19 8 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 40 41 42 A" A' A' Frequencies -- 1498.3636 1519.2199 1642.0490 Red. masses -- 5.1515 5.5943 10.3481 Frc consts -- 6.8142 7.6074 16.4393 IR Inten -- 6.8891 75.9077 0.8611 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.21 0.07 0.00 -0.22 0.29 0.00 -0.21 -0.34 2 6 0.00 -0.21 0.07 0.00 -0.22 -0.29 0.00 -0.21 0.34 3 6 0.00 -0.07 -0.19 0.00 0.23 -0.01 0.00 0.07 -0.21 4 6 0.00 0.25 0.17 0.00 -0.06 0.07 0.00 0.11 0.45 5 6 0.00 -0.25 0.17 0.00 -0.06 -0.07 0.00 0.11 -0.45 6 6 0.00 0.07 -0.19 0.00 0.23 0.01 0.00 0.07 0.21 7 6 0.00 -0.08 0.01 0.00 0.08 -0.07 0.00 0.05 0.00 8 6 0.00 0.08 0.01 0.00 0.08 0.07 0.00 0.05 0.00 9 1 0.00 0.01 -0.16 0.00 -0.46 -0.03 0.00 -0.08 -0.12 10 1 0.00 -0.17 -0.50 0.00 -0.16 -0.14 0.00 -0.15 -0.11 11 1 0.00 0.17 -0.50 0.00 -0.16 0.14 0.00 -0.15 0.11 12 1 0.00 -0.01 -0.16 0.00 -0.46 0.03 0.00 -0.08 0.12 13 1 -0.01 0.05 0.03 0.02 0.13 -0.02 -0.02 -0.09 -0.02 14 1 0.01 -0.05 0.03 0.02 0.13 0.02 -0.02 -0.09 0.02 15 1 0.01 0.05 0.03 -0.02 0.13 -0.02 0.02 -0.09 -0.02 16 1 -0.01 -0.05 0.03 -0.02 0.13 0.02 0.02 -0.09 0.02 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A" A" A' Frequencies -- 1660.0087 2657.8712 2659.1748 Red. masses -- 11.3501 1.0841 1.0854 Frc consts -- 18.4277 4.5120 4.5218 IR Inten -- 2.9065 0.0004 325.0594 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.39 0.14 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.39 0.14 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.49 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.21 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.21 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.49 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 -0.05 0.01 -0.06 0.00 0.00 -0.06 0.00 0.00 8 6 0.00 0.05 0.01 0.06 0.00 0.00 -0.06 0.00 0.00 9 1 0.00 -0.14 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 -0.06 0.02 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.06 0.02 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.14 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.03 0.03 0.02 0.38 -0.07 0.32 0.38 -0.07 0.32 14 1 0.03 -0.03 0.02 -0.38 0.07 0.32 0.38 -0.07 -0.32 15 1 0.03 0.03 0.02 0.38 0.07 -0.32 0.38 0.07 -0.32 16 1 -0.03 -0.03 0.02 -0.38 -0.07 -0.32 0.38 0.07 0.32 17 16 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A" A' A" Frequencies -- 2740.0806 2745.4391 2747.2008 Red. masses -- 1.0499 1.0531 1.0691 Frc consts -- 4.6441 4.6769 4.7538 IR Inten -- 257.3677 24.6339 4.0829 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.03 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.03 6 6 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.02 7 6 0.00 -0.01 0.04 0.00 0.01 -0.04 0.00 0.00 -0.01 8 6 0.00 0.01 0.04 0.00 0.01 0.04 0.00 0.00 -0.01 9 1 0.00 0.00 0.13 0.00 0.00 0.18 0.00 0.00 0.28 10 1 0.00 0.06 -0.03 0.00 -0.02 0.01 0.00 0.55 -0.32 11 1 0.00 -0.06 -0.03 0.00 -0.02 -0.01 0.00 -0.55 -0.32 12 1 0.00 0.00 0.13 0.00 0.00 -0.18 0.00 0.00 0.28 13 1 -0.39 0.06 -0.29 0.38 -0.06 0.29 0.06 -0.01 0.05 14 1 0.39 -0.06 -0.29 0.38 -0.06 -0.29 -0.06 0.01 0.05 15 1 0.39 0.06 -0.29 -0.38 -0.06 0.29 -0.06 -0.01 0.05 16 1 -0.39 -0.06 -0.29 -0.38 -0.06 -0.29 0.06 0.01 0.05 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A' A" A' Frequencies -- 2753.8327 2758.3001 2767.5533 Red. masses -- 1.0700 1.0722 1.0783 Frc consts -- 4.7810 4.8064 4.8661 IR Inten -- 88.8881 329.5428 80.8522 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 -0.03 0.00 0.00 -0.05 0.00 0.00 -0.04 4 6 0.00 -0.04 0.01 0.00 0.02 -0.01 0.00 0.03 -0.02 5 6 0.00 -0.04 -0.01 0.00 -0.02 -0.01 0.00 0.03 0.02 6 6 0.00 0.00 0.03 0.00 0.00 -0.05 0.00 0.00 0.04 7 6 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 8 6 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 9 1 0.00 0.00 0.46 0.00 0.00 0.64 0.00 0.00 0.50 10 1 0.00 0.45 -0.26 0.00 -0.25 0.15 0.00 -0.41 0.24 11 1 0.00 0.45 0.26 0.00 0.25 0.15 0.00 -0.41 -0.24 12 1 0.00 0.00 -0.46 0.00 0.00 0.64 0.00 0.00 -0.50 13 1 -0.06 0.01 -0.05 0.05 -0.01 0.04 -0.08 0.01 -0.06 14 1 -0.06 0.01 0.05 -0.05 0.01 0.04 -0.08 0.01 0.06 15 1 0.06 0.01 -0.05 -0.05 -0.01 0.04 0.08 0.01 -0.06 16 1 0.06 0.01 0.05 0.05 0.01 0.04 0.08 0.01 0.06 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 16 and mass 31.97207 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 714.036722670.391923007.97321 X 0.00001 0.00000 1.00000 Y 1.00000 0.00000 -0.00001 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.12130 0.03243 0.02879 Rotational constants (GHZ): 2.52752 0.67583 0.59999 Zero-point vibrational energy 357595.8 (Joules/Mol) 85.46746 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 74.21 183.94 331.52 378.98 429.81 (Kelvin) 430.60 467.50 581.25 647.48 654.59 713.45 770.01 844.48 917.87 1146.05 1148.01 1186.41 1223.05 1258.39 1273.41 1295.17 1313.93 1376.16 1415.22 1479.70 1490.66 1514.17 1548.54 1635.78 1649.48 1705.98 1732.61 1739.64 1754.21 1773.20 1793.37 1807.24 1854.04 1977.36 2155.81 2185.82 2362.54 2388.38 3824.08 3825.95 3942.36 3950.07 3952.60 3962.15 3968.57 3981.89 Zero-point correction= 0.136201 (Hartree/Particle) Thermal correction to Energy= 0.145233 Thermal correction to Enthalpy= 0.146178 Thermal correction to Gibbs Free Energy= 0.101643 Sum of electronic and zero-point Energies= 0.034556 Sum of electronic and thermal Energies= 0.043588 Sum of electronic and thermal Enthalpies= 0.044532 Sum of electronic and thermal Free Energies= -0.000002 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 91.135 35.996 93.730 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.129 Vibrational 89.358 30.035 22.336 Vibration 1 0.596 1.977 4.756 Vibration 2 0.611 1.925 2.978 Vibration 3 0.652 1.795 1.876 Vibration 4 0.670 1.740 1.639 Vibration 5 0.692 1.676 1.424 Vibration 6 0.692 1.675 1.421 Vibration 7 0.709 1.626 1.285 Vibration 8 0.769 1.462 0.948 Vibration 9 0.809 1.361 0.796 Vibration 10 0.813 1.350 0.781 Vibration 11 0.851 1.259 0.669 Vibration 12 0.890 1.172 0.576 Vibration 13 0.944 1.060 0.473 Q Log10(Q) Ln(Q) Total Bot 0.176796D-46 -46.752527 -107.651672 Total V=0 0.786102D+16 15.895479 36.600693 Vib (Bot) 0.240895D-60 -60.618173 -139.578500 Vib (Bot) 1 0.400705D+01 0.602825 1.388056 Vib (Bot) 2 0.159552D+01 0.202903 0.467202 Vib (Bot) 3 0.854624D+00 -0.068225 -0.157094 Vib (Bot) 4 0.736146D+00 -0.133036 -0.306326 Vib (Bot) 5 0.637059D+00 -0.195820 -0.450893 Vib (Bot) 6 0.635691D+00 -0.196754 -0.453043 Vib (Bot) 7 0.576821D+00 -0.238959 -0.550223 Vib (Bot) 8 0.439898D+00 -0.356648 -0.821213 Vib (Bot) 9 0.381060D+00 -0.419006 -0.964798 Vib (Bot) 10 0.375403D+00 -0.425503 -0.979756 Vib (Bot) 11 0.332656D+00 -0.478005 -1.100647 Vib (Bot) 12 0.297383D+00 -0.526684 -1.212735 Vib (Bot) 13 0.257810D+00 -0.588700 -1.355532 Vib (V=0) 0.107111D+03 2.029834 4.673865 Vib (V=0) 1 0.453813D+01 0.656876 1.512514 Vib (V=0) 2 0.217203D+01 0.336867 0.775664 Vib (V=0) 3 0.149014D+01 0.173228 0.398872 Vib (V=0) 4 0.138989D+01 0.142982 0.329228 Vib (V=0) 5 0.130984D+01 0.117219 0.269906 Vib (V=0) 6 0.130877D+01 0.116862 0.269085 Vib (V=0) 7 0.126336D+01 0.101528 0.233777 Vib (V=0) 8 0.116597D+01 0.066686 0.153549 Vib (V=0) 9 0.112865D+01 0.052561 0.121027 Vib (V=0) 10 0.112524D+01 0.051246 0.117998 Vib (V=0) 11 0.110055D+01 0.041610 0.095810 Vib (V=0) 12 0.108175D+01 0.034128 0.078583 Vib (V=0) 13 0.106255D+01 0.026351 0.060675 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.857297D+06 5.933131 13.661539 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001290 0.000000220 -0.000001906 2 6 0.000001290 -0.000000220 -0.000001906 3 6 -0.000004739 -0.000000248 0.000000157 4 6 0.000003442 -0.000004653 -0.000005014 5 6 0.000003442 0.000004655 -0.000005012 6 6 -0.000004739 0.000000248 0.000000157 7 6 0.000000643 -0.000001446 -0.000010061 8 6 0.000000643 0.000001449 -0.000010060 9 1 0.000000351 0.000000339 -0.000000809 10 1 0.000000225 0.000000489 0.000003353 11 1 0.000000225 -0.000000491 0.000003352 12 1 0.000000351 -0.000000339 -0.000000809 13 1 -0.000008878 -0.000005528 0.000007014 14 1 -0.000008879 0.000005525 0.000007016 15 1 0.000008112 0.000006197 0.000009703 16 1 0.000008113 -0.000006200 0.000009701 17 16 0.000007363 0.000000026 -0.000146263 18 8 0.000031470 -0.000000012 0.000070475 19 8 -0.000039726 -0.000000013 0.000070912 ------------------------------------------------------------------- Cartesian Forces: Max 0.000146263 RMS 0.000024826 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000080860 RMS 0.000011062 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00103 0.00530 0.01154 0.01230 0.01311 Eigenvalues --- 0.01596 0.02133 0.02618 0.02738 0.02784 Eigenvalues --- 0.03020 0.03131 0.03166 0.03192 0.05143 Eigenvalues --- 0.05982 0.06200 0.06598 0.07698 0.07738 Eigenvalues --- 0.08942 0.09144 0.10737 0.10892 0.10960 Eigenvalues --- 0.10968 0.14917 0.15377 0.15467 0.16230 Eigenvalues --- 0.16736 0.21592 0.22425 0.24284 0.25033 Eigenvalues --- 0.25134 0.26293 0.26405 0.27466 0.28071 Eigenvalues --- 0.28309 0.28531 0.36961 0.39097 0.46345 Eigenvalues --- 0.46736 0.51631 0.52343 0.53748 0.54470 Eigenvalues --- 0.68759 Angle between quadratic step and forces= 64.30 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00007830 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.06D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68188 0.00000 0.00000 0.00000 0.00000 2.68187 R2 2.63279 0.00000 0.00000 0.00001 0.00001 2.63280 R3 2.81674 0.00000 0.00000 0.00000 0.00000 2.81674 R4 2.63279 0.00000 0.00000 0.00001 0.00001 2.63280 R5 2.81674 0.00000 0.00000 0.00000 0.00000 2.81674 R6 2.65005 0.00000 0.00000 -0.00001 -0.00001 2.65004 R7 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 R8 2.63765 0.00000 0.00000 0.00001 0.00001 2.63767 R9 2.05871 0.00000 0.00000 0.00000 0.00000 2.05870 R10 2.65005 0.00000 0.00000 -0.00001 -0.00001 2.65004 R11 2.05871 0.00000 0.00000 0.00000 0.00000 2.05870 R12 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 R13 2.09752 -0.00001 0.00000 -0.00005 -0.00005 2.09747 R14 2.09741 0.00001 0.00000 0.00006 0.00006 2.09747 R15 3.36279 0.00000 0.00000 -0.00001 -0.00001 3.36278 R16 2.09752 -0.00001 0.00000 -0.00005 -0.00005 2.09747 R17 2.09741 0.00001 0.00000 0.00006 0.00006 2.09747 R18 3.36279 0.00000 0.00000 -0.00001 -0.00001 3.36278 R19 2.73319 0.00008 0.00000 0.00018 0.00018 2.73338 R20 2.73357 -0.00008 0.00000 -0.00019 -0.00019 2.73338 A1 2.09669 0.00000 0.00000 0.00000 0.00000 2.09669 A2 2.01453 0.00000 0.00000 0.00000 0.00000 2.01453 A3 2.17197 0.00000 0.00000 0.00000 0.00000 2.17197 A4 2.09669 0.00000 0.00000 0.00000 0.00000 2.09669 A5 2.01453 0.00000 0.00000 0.00000 0.00000 2.01453 A6 2.17197 0.00000 0.00000 0.00000 0.00000 2.17197 A7 2.08393 0.00000 0.00000 0.00000 0.00000 2.08393 A8 2.10159 0.00000 0.00000 -0.00001 -0.00001 2.10158 A9 2.09767 0.00000 0.00000 0.00001 0.00001 2.09768 A10 2.10257 0.00000 0.00000 0.00000 0.00000 2.10257 A11 2.08633 0.00000 0.00000 0.00001 0.00001 2.08634 A12 2.09429 0.00000 0.00000 -0.00001 -0.00001 2.09428 A13 2.10257 0.00000 0.00000 0.00000 0.00000 2.10257 A14 2.09429 0.00000 0.00000 -0.00001 -0.00001 2.09428 A15 2.08633 0.00000 0.00000 0.00001 0.00001 2.08634 A16 2.08393 0.00000 0.00000 0.00000 0.00000 2.08393 A17 2.10159 0.00000 0.00000 -0.00001 -0.00001 2.10158 A18 2.09767 0.00000 0.00000 0.00001 0.00001 2.09768 A19 1.94738 0.00000 0.00000 -0.00007 -0.00007 1.94732 A20 1.94725 0.00000 0.00000 0.00007 0.00007 1.94732 A21 1.83707 0.00000 0.00000 0.00000 0.00000 1.83707 A22 1.81674 0.00000 0.00000 0.00000 0.00000 1.81673 A23 1.95928 0.00000 0.00000 0.00011 0.00011 1.95940 A24 1.95951 0.00000 0.00000 -0.00011 -0.00011 1.95940 A25 1.94738 0.00000 0.00000 -0.00007 -0.00007 1.94732 A26 1.94725 0.00000 0.00000 0.00007 0.00007 1.94732 A27 1.83707 0.00000 0.00000 0.00000 0.00000 1.83707 A28 1.81674 0.00000 0.00000 0.00000 0.00000 1.81673 A29 1.95928 0.00000 0.00000 0.00011 0.00011 1.95940 A30 1.95951 0.00000 0.00000 -0.00011 -0.00011 1.95940 A31 1.72158 0.00000 0.00000 0.00000 0.00000 1.72158 A32 1.90876 0.00000 0.00000 -0.00009 -0.00009 1.90867 A33 1.90856 0.00000 0.00000 0.00011 0.00011 1.90867 A34 1.90876 0.00000 0.00000 -0.00009 -0.00009 1.90867 A35 1.90856 0.00000 0.00000 0.00011 0.00011 1.90867 A36 2.07465 0.00000 0.00000 -0.00003 -0.00003 2.07463 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14154 0.00000 0.00000 -0.00006 -0.00006 3.14159 D3 3.14154 0.00000 0.00000 0.00006 0.00006 -3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D6 3.14157 0.00000 0.00000 0.00002 0.00002 3.14159 D7 -3.14155 0.00000 0.00000 -0.00004 -0.00004 3.14159 D8 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D9 2.12951 0.00000 0.00000 0.00007 0.00007 2.12959 D10 -2.12966 0.00000 0.00000 0.00007 0.00007 -2.12959 D11 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D12 -1.01214 0.00000 0.00000 0.00013 0.00013 -1.01201 D13 1.01187 0.00000 0.00000 0.00013 0.00013 1.01201 D14 3.14156 0.00000 0.00000 0.00003 0.00003 -3.14159 D15 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D16 -3.14157 0.00000 0.00000 -0.00002 -0.00002 3.14159 D17 3.14155 0.00000 0.00000 0.00004 0.00004 3.14159 D18 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D19 -2.12951 0.00000 0.00000 -0.00007 -0.00007 -2.12959 D20 2.12966 0.00000 0.00000 -0.00007 -0.00007 2.12959 D21 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D22 1.01214 0.00000 0.00000 -0.00013 -0.00013 1.01201 D23 -1.01187 0.00000 0.00000 -0.00013 -0.00013 -1.01201 D24 -3.14156 0.00000 0.00000 -0.00003 -0.00003 3.14159 D25 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D26 3.14149 0.00000 0.00000 0.00010 0.00010 3.14159 D27 3.14157 0.00000 0.00000 0.00002 0.00002 3.14159 D28 -0.00010 0.00000 0.00000 0.00010 0.00010 0.00000 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14151 0.00000 0.00000 0.00008 0.00008 3.14159 D31 -3.14151 0.00000 0.00000 -0.00008 -0.00008 3.14159 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D34 -3.14157 0.00000 0.00000 -0.00002 -0.00002 3.14159 D35 -3.14149 0.00000 0.00000 -0.00010 -0.00010 -3.14159 D36 0.00010 0.00000 0.00000 -0.00010 -0.00010 0.00000 D37 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D38 -1.99206 0.00000 0.00000 0.00016 0.00016 -1.99189 D39 1.99171 0.00000 0.00000 0.00019 0.00019 1.99189 D40 -2.12180 0.00000 0.00000 0.00005 0.00005 -2.12175 D41 2.16936 0.00000 0.00000 0.00018 0.00018 2.16954 D42 -0.13006 0.00000 0.00000 0.00020 0.00020 -0.12985 D43 2.12169 0.00000 0.00000 0.00005 0.00005 2.12175 D44 0.12967 0.00000 0.00000 0.00018 0.00018 0.12985 D45 -2.16975 0.00000 0.00000 0.00021 0.00021 -2.16954 D46 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D47 1.99206 0.00000 0.00000 -0.00016 -0.00016 1.99189 D48 -1.99171 0.00000 0.00000 -0.00019 -0.00019 -1.99189 D49 2.12180 0.00000 0.00000 -0.00005 -0.00005 2.12175 D50 -2.16936 0.00000 0.00000 -0.00018 -0.00018 -2.16954 D51 0.13006 0.00000 0.00000 -0.00020 -0.00020 0.12985 D52 -2.12169 0.00000 0.00000 -0.00005 -0.00005 -2.12175 D53 -0.12967 0.00000 0.00000 -0.00018 -0.00018 -0.12985 D54 2.16975 0.00000 0.00000 -0.00021 -0.00021 2.16954 Item Value Threshold Converged? Maximum Force 0.000081 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000303 0.001800 YES RMS Displacement 0.000078 0.001200 YES Predicted change in Energy=-2.238072D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4192 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3932 -DE/DX = 0.0 ! ! R3 R(1,7) 1.4906 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3932 -DE/DX = 0.0 ! ! R5 R(2,8) 1.4906 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4023 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0884 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3958 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0894 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4023 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0894 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0884 -DE/DX = 0.0 ! ! R13 R(7,13) 1.11 -DE/DX = 0.0 ! ! R14 R(7,15) 1.1099 -DE/DX = 0.0 ! ! R15 R(7,17) 1.7795 -DE/DX = 0.0 ! ! R16 R(8,14) 1.11 -DE/DX = 0.0 ! ! R17 R(8,16) 1.1099 -DE/DX = 0.0 ! ! R18 R(8,17) 1.7795 -DE/DX = 0.0 ! ! R19 R(17,18) 1.4463 -DE/DX = 0.0001 ! ! R20 R(17,19) 1.4465 -DE/DX = -0.0001 ! ! A1 A(2,1,6) 120.1315 -DE/DX = 0.0 ! ! A2 A(2,1,7) 115.4238 -DE/DX = 0.0 ! ! A3 A(6,1,7) 124.4447 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.1315 -DE/DX = 0.0 ! ! A5 A(1,2,8) 115.4238 -DE/DX = 0.0 ! ! A6 A(3,2,8) 124.4447 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.4004 -DE/DX = 0.0 ! ! A8 A(2,3,9) 120.4122 -DE/DX = 0.0 ! ! A9 A(4,3,9) 120.1874 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.4682 -DE/DX = 0.0 ! ! A11 A(3,4,10) 119.5381 -DE/DX = 0.0 ! ! A12 A(5,4,10) 119.9938 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.4682 -DE/DX = 0.0 ! ! A14 A(4,5,11) 119.9938 -DE/DX = 0.0 ! ! A15 A(6,5,11) 119.5381 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.4004 -DE/DX = 0.0 ! ! A17 A(1,6,12) 120.4122 -DE/DX = 0.0 ! ! A18 A(5,6,12) 120.1874 -DE/DX = 0.0 ! ! A19 A(1,7,13) 111.5769 -DE/DX = 0.0 ! ! A20 A(1,7,15) 111.5692 -DE/DX = 0.0 ! ! A21 A(1,7,17) 105.2566 -DE/DX = 0.0 ! ! A22 A(13,7,15) 104.0913 -DE/DX = 0.0 ! ! A23 A(13,7,17) 112.2587 -DE/DX = 0.0 ! ! A24 A(15,7,17) 112.2716 -DE/DX = 0.0 ! ! A25 A(2,8,14) 111.5769 -DE/DX = 0.0 ! ! A26 A(2,8,16) 111.5692 -DE/DX = 0.0 ! ! A27 A(2,8,17) 105.2566 -DE/DX = 0.0 ! ! A28 A(14,8,16) 104.0913 -DE/DX = 0.0 ! ! A29 A(14,8,17) 112.2587 -DE/DX = 0.0 ! ! A30 A(16,8,17) 112.2716 -DE/DX = 0.0 ! ! A31 A(7,17,8) 98.6392 -DE/DX = 0.0 ! ! A32 A(7,17,18) 109.364 -DE/DX = 0.0 ! ! A33 A(7,17,19) 109.3527 -DE/DX = 0.0 ! ! A34 A(8,17,18) 109.364 -DE/DX = 0.0 ! ! A35 A(8,17,19) 109.3527 -DE/DX = 0.0 ! ! A36 A(18,17,19) 118.869 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 180.0032 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -180.0032 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0012 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 179.9987 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 180.0023 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 0.0022 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) 122.0121 -DE/DX = 0.0 ! ! D10 D(2,1,7,15) -122.0206 -DE/DX = 0.0 ! ! D11 D(2,1,7,17) 0.0014 -DE/DX = 0.0 ! ! D12 D(6,1,7,13) -57.9912 -DE/DX = 0.0 ! ! D13 D(6,1,7,15) 57.976 -DE/DX = 0.0 ! ! D14 D(6,1,7,17) -180.0019 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 0.0012 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) 180.0013 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) 179.9977 -DE/DX = 0.0 ! ! D18 D(8,2,3,9) -0.0022 -DE/DX = 0.0 ! ! D19 D(1,2,8,14) -122.0121 -DE/DX = 0.0 ! ! D20 D(1,2,8,16) 122.0206 -DE/DX = 0.0 ! ! D21 D(1,2,8,17) -0.0014 -DE/DX = 0.0 ! ! D22 D(3,2,8,14) 57.9912 -DE/DX = 0.0 ! ! D23 D(3,2,8,16) -57.976 -DE/DX = 0.0 ! ! D24 D(3,2,8,17) 180.0019 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -0.0012 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) 179.9944 -DE/DX = 0.0 ! ! D27 D(9,3,4,5) 179.9987 -DE/DX = 0.0 ! ! D28 D(9,3,4,10) -0.0057 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) 179.9955 -DE/DX = 0.0 ! ! D31 D(10,4,5,6) 180.0045 -DE/DX = 0.0 ! ! D32 D(10,4,5,11) 0.0 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.0012 -DE/DX = 0.0 ! ! D34 D(4,5,6,12) 180.0013 -DE/DX = 0.0 ! ! D35 D(11,5,6,1) -179.9944 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) 0.0057 -DE/DX = 0.0 ! ! D37 D(1,7,17,8) -0.002 -DE/DX = 0.0 ! ! D38 D(1,7,17,18) -114.1365 -DE/DX = 0.0 ! ! D39 D(1,7,17,19) 114.1164 -DE/DX = 0.0 ! ! D40 D(13,7,17,8) -121.5701 -DE/DX = 0.0 ! ! D41 D(13,7,17,18) 124.2954 -DE/DX = 0.0 ! ! D42 D(13,7,17,19) -7.4517 -DE/DX = 0.0 ! ! D43 D(15,7,17,8) 121.5641 -DE/DX = 0.0 ! ! D44 D(15,7,17,18) 7.4295 -DE/DX = 0.0 ! ! D45 D(15,7,17,19) -124.3176 -DE/DX = 0.0 ! ! D46 D(2,8,17,7) 0.002 -DE/DX = 0.0 ! ! D47 D(2,8,17,18) 114.1365 -DE/DX = 0.0 ! ! D48 D(2,8,17,19) -114.1164 -DE/DX = 0.0 ! ! D49 D(14,8,17,7) 121.5701 -DE/DX = 0.0 ! ! D50 D(14,8,17,18) -124.2954 -DE/DX = 0.0 ! ! D51 D(14,8,17,19) 7.4517 -DE/DX = 0.0 ! ! D52 D(16,8,17,7) -121.5641 -DE/DX = 0.0 ! ! D53 D(16,8,17,18) -7.4295 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 13 19:15:01 2016.