Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 13236. 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 19-Oct-2017 ****************************************** %chk=H:\Computational lab\Y3 Transition States\chel_pdt_optfreq_PM6.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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.74317 0.70964 -0.10563 C 0.74316 -0.70965 -0.10558 C 1.94602 -1.40906 -0.17526 C 3.15286 -0.69791 -0.2428 C 3.15287 0.69785 -0.24285 C 1.94604 1.40903 -0.17536 C -0.60047 1.34891 -0.0164 C -0.60048 -1.3489 -0.01631 H 1.95141 -2.49747 -0.17525 H 4.09498 -1.24251 -0.29459 H 4.095 1.24244 -0.29467 H 1.95144 2.49743 -0.17542 H -0.65731 2.06495 0.82964 H -0.65733 -2.06489 0.82978 S -1.74743 0.00002 0.16289 O -2.28032 0.00007 1.50746 O -2.6678 -0.00002 -0.95322 H -0.8171 -1.96961 -0.91065 H -0.81708 1.96955 -0.91078 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) 1.1098 estimate D2E/DX2 ! ! R14 R(7,15) 1.7797 estimate D2E/DX2 ! ! R15 R(7,19) 1.11 estimate D2E/DX2 ! ! R16 R(8,14) 1.1098 estimate D2E/DX2 ! ! R17 R(8,15) 1.7797 estimate D2E/DX2 ! ! R18 R(8,18) 1.11 estimate D2E/DX2 ! ! R19 R(15,16) 1.4463 estimate D2E/DX2 ! ! R20 R(15,17) 1.4466 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.1338 estimate D2E/DX2 ! ! A2 A(2,1,7) 115.3945 estimate D2E/DX2 ! ! A3 A(6,1,7) 124.4697 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.1338 estimate D2E/DX2 ! ! A5 A(1,2,8) 115.3946 estimate D2E/DX2 ! ! A6 A(3,2,8) 124.4697 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.3952 estimate D2E/DX2 ! ! A8 A(2,3,9) 120.4171 estimate D2E/DX2 ! ! A9 A(4,3,9) 120.1876 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.4709 estimate D2E/DX2 ! ! A11 A(3,4,10) 119.5364 estimate D2E/DX2 ! ! A12 A(5,4,10) 119.9926 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.4709 estimate D2E/DX2 ! ! A14 A(4,5,11) 119.9927 estimate D2E/DX2 ! ! A15 A(6,5,11) 119.5364 estimate D2E/DX2 ! ! A16 A(1,6,5) 119.3952 estimate D2E/DX2 ! ! A17 A(1,6,12) 120.4171 estimate D2E/DX2 ! ! A18 A(5,6,12) 120.1876 estimate D2E/DX2 ! ! A19 A(1,7,13) 111.6226 estimate D2E/DX2 ! ! A20 A(1,7,15) 105.1836 estimate D2E/DX2 ! ! A21 A(1,7,19) 111.5595 estimate D2E/DX2 ! ! A22 A(13,7,15) 112.285 estimate D2E/DX2 ! ! A23 A(13,7,19) 104.0929 estimate D2E/DX2 ! ! A24 A(15,7,19) 112.2847 estimate D2E/DX2 ! ! A25 A(2,8,14) 111.6226 estimate D2E/DX2 ! ! A26 A(2,8,15) 105.1835 estimate D2E/DX2 ! ! A27 A(2,8,18) 111.5595 estimate D2E/DX2 ! ! A28 A(14,8,15) 112.2849 estimate D2E/DX2 ! ! A29 A(14,8,18) 104.0929 estimate D2E/DX2 ! ! A30 A(15,8,18) 112.2847 estimate D2E/DX2 ! ! A31 A(7,15,8) 98.5687 estimate D2E/DX2 ! ! A32 A(7,15,16) 109.3345 estimate D2E/DX2 ! ! A33 A(7,15,17) 109.4099 estimate D2E/DX2 ! ! A34 A(8,15,16) 109.3346 estimate D2E/DX2 ! ! A35 A(8,15,17) 109.4099 estimate D2E/DX2 ! ! A36 A(16,15,17) 118.8707 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.0001 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 179.5157 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -179.5157 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 0.0001 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -0.1128 estimate D2E/DX2 ! ! D6 D(2,1,6,12) -179.9825 estimate D2E/DX2 ! ! D7 D(7,1,6,5) 179.3565 estimate D2E/DX2 ! ! D8 D(7,1,6,12) -0.5132 estimate D2E/DX2 ! ! D9 D(2,1,7,13) 125.454 estimate D2E/DX2 ! ! D10 D(2,1,7,15) 3.4319 estimate D2E/DX2 ! ! D11 D(2,1,7,19) -118.554 estimate D2E/DX2 ! ! D12 D(6,1,7,13) -54.0379 estimate D2E/DX2 ! ! D13 D(6,1,7,15) -176.06 estimate D2E/DX2 ! ! D14 D(6,1,7,19) 61.9541 estimate D2E/DX2 ! ! D15 D(1,2,3,4) 0.1129 estimate D2E/DX2 ! ! D16 D(1,2,3,9) 179.9825 estimate D2E/DX2 ! ! D17 D(8,2,3,4) -179.3566 estimate D2E/DX2 ! ! D18 D(8,2,3,9) 0.5131 estimate D2E/DX2 ! ! D19 D(1,2,8,14) -125.4541 estimate D2E/DX2 ! ! D20 D(1,2,8,15) -3.4321 estimate D2E/DX2 ! ! D21 D(1,2,8,18) 118.5539 estimate D2E/DX2 ! ! D22 D(3,2,8,14) 54.038 estimate D2E/DX2 ! ! D23 D(3,2,8,15) 176.06 estimate D2E/DX2 ! ! D24 D(3,2,8,18) -61.954 estimate D2E/DX2 ! ! D25 D(2,3,4,5) -0.1132 estimate D2E/DX2 ! ! D26 D(2,3,4,10) 179.8321 estimate D2E/DX2 ! ! D27 D(9,3,4,5) -179.9832 estimate D2E/DX2 ! ! D28 D(9,3,4,10) -0.0379 estimate D2E/DX2 ! ! D29 D(3,4,5,6) -0.0001 estimate D2E/DX2 ! ! D30 D(3,4,5,11) 179.9451 estimate D2E/DX2 ! ! D31 D(10,4,5,6) -179.9451 estimate D2E/DX2 ! ! D32 D(10,4,5,11) 0.0001 estimate D2E/DX2 ! ! D33 D(4,5,6,1) 0.1133 estimate D2E/DX2 ! ! D34 D(4,5,6,12) 179.9832 estimate D2E/DX2 ! ! D35 D(11,5,6,1) -179.8322 estimate D2E/DX2 ! ! D36 D(11,5,6,12) 0.0378 estimate D2E/DX2 ! ! D37 D(1,7,15,8) -4.7556 estimate D2E/DX2 ! ! D38 D(1,7,15,16) 109.3049 estimate D2E/DX2 ! ! D39 D(1,7,15,17) -118.9239 estimate D2E/DX2 ! ! D40 D(13,7,15,8) -126.3472 estimate D2E/DX2 ! ! D41 D(13,7,15,16) -12.2866 estimate D2E/DX2 ! ! D42 D(13,7,15,17) 119.4846 estimate D2E/DX2 ! ! D43 D(19,7,15,8) 116.7587 estimate D2E/DX2 ! ! D44 D(19,7,15,16) -129.1807 estimate D2E/DX2 ! ! D45 D(19,7,15,17) 2.5904 estimate D2E/DX2 ! ! D46 D(2,8,15,7) 4.7556 estimate D2E/DX2 ! ! D47 D(2,8,15,16) -109.3049 estimate D2E/DX2 ! ! D48 D(2,8,15,17) 118.9239 estimate D2E/DX2 ! ! D49 D(14,8,15,7) 126.3471 estimate D2E/DX2 ! ! D50 D(14,8,15,16) 12.2867 estimate D2E/DX2 ! ! D51 D(14,8,15,17) -119.4846 estimate D2E/DX2 ! ! D52 D(18,8,15,7) -116.7587 estimate D2E/DX2 ! ! D53 D(18,8,15,16) 129.1808 estimate D2E/DX2 ! ! D54 D(18,8,15,17) -2.5905 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 0.743171 0.709638 -0.105633 2 6 0 0.743162 -0.709654 -0.105584 3 6 0 1.946024 -1.409061 -0.175260 4 6 0 3.152858 -0.697908 -0.242803 5 6 0 3.152867 0.697853 -0.242850 6 6 0 1.946041 1.409025 -0.175356 7 6 0 -0.600465 1.348905 -0.016397 8 6 0 -0.600481 -1.348899 -0.016306 9 1 0 1.951406 -2.497470 -0.175248 10 1 0 4.094984 -1.242514 -0.294588 11 1 0 4.094999 1.242444 -0.294673 12 1 0 1.951436 2.497434 -0.175418 13 1 0 -0.657306 2.064954 0.829643 14 1 0 -0.657331 -2.064890 0.829783 15 16 0 -1.747432 0.000016 0.162885 16 8 0 -2.280317 0.000065 1.507460 17 8 0 -2.667795 -0.000016 -0.953218 18 1 0 -0.817103 -1.969605 -0.910651 19 1 0 -0.817080 1.969553 -0.910784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419292 0.000000 3 C 2.437332 1.393163 0.000000 4 C 2.794028 2.413628 1.402408 0.000000 5 C 2.413628 2.794029 2.429017 1.395761 0.000000 6 C 1.393162 2.437332 2.818086 2.429017 1.402409 7 C 1.490632 2.459868 3.757156 4.281137 3.816104 8 C 2.459869 1.490631 2.552170 3.816103 4.281137 9 H 3.427859 2.158933 1.088422 2.164827 3.414406 10 H 3.883459 3.399172 2.158705 1.089440 2.157611 11 H 3.399172 3.883459 3.415089 2.157611 1.089439 12 H 2.158932 3.427859 3.906499 3.414406 2.164827 13 H 2.161703 3.245676 4.456000 4.827100 4.187675 14 H 3.245676 2.161702 2.866650 4.187675 4.827100 15 S 2.603607 2.603606 3.967551 4.966339 4.966339 16 O 3.499577 3.499577 4.762262 5.750650 5.750651 17 O 3.585624 3.585624 4.886507 5.905230 5.905231 18 H 3.203256 2.161027 2.913740 4.221827 4.829281 19 H 2.161027 3.203257 4.426146 4.829281 4.221829 6 7 8 9 10 6 C 0.000000 7 C 2.552171 0.000000 8 C 3.757155 2.697804 0.000000 9 H 3.906499 4.618645 2.802964 0.000000 10 H 3.415089 5.370296 4.704907 2.486782 0.000000 11 H 2.158705 4.704907 5.370296 4.312332 2.484958 12 H 1.088422 2.802964 4.618644 4.994904 4.312332 13 H 2.866650 1.109838 3.517563 5.350785 5.898093 14 H 4.456000 3.517563 1.109839 2.828908 4.952273 15 S 3.967550 1.779656 1.779657 4.475843 5.990575 16 O 4.762262 2.638828 2.638828 5.193907 6.740611 17 O 4.886507 2.640279 2.640280 5.308440 6.907443 18 H 4.426146 3.443709 1.109979 2.912748 5.003678 19 H 2.913740 1.109979 3.443709 5.306583 5.901309 11 12 13 14 15 11 H 0.000000 12 H 2.486782 0.000000 13 H 4.952273 2.828908 0.000000 14 H 5.898093 5.350784 4.129844 0.000000 15 S 5.990575 4.475843 2.428355 2.428355 0.000000 16 O 6.740611 5.193906 2.712447 2.712447 1.446322 17 O 6.907443 5.308439 3.388917 3.388918 1.446635 18 H 5.901308 5.306582 4.396797 1.750348 2.428456 19 H 5.003679 2.912748 1.750347 4.396797 2.428455 16 17 18 19 16 O 0.000000 17 O 2.490999 0.000000 18 H 3.444975 2.702990 0.000000 19 H 3.444975 2.702989 3.939158 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.697943 -0.709646 -0.041010 2 6 0 -0.697942 0.709646 -0.041009 3 6 0 -1.902414 1.409043 -0.009515 4 6 0 -3.110653 0.697880 0.024485 5 6 0 -3.110654 -0.697881 0.024486 6 6 0 -1.902414 -1.409043 -0.009515 7 6 0 0.648448 -1.348902 -0.064829 8 6 0 0.648448 1.348902 -0.064830 9 1 0 -1.907786 2.497452 -0.009088 10 1 0 -4.053806 1.242479 0.051931 11 1 0 -4.053806 -1.242479 0.051930 12 1 0 -1.907786 -2.497452 -0.009088 13 1 0 0.776097 -2.064922 0.773480 14 1 0 0.776097 2.064922 0.773479 15 16 0 1.806403 0.000000 0.017518 16 8 0 2.450249 0.000000 1.312629 17 8 0 2.629852 0.000000 -1.171887 18 1 0 0.789244 1.969579 -0.974220 19 1 0 0.789245 -1.969579 -0.974220 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5268015 0.6764073 0.6005498 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.318920319161 -1.341036968003 -0.077497566986 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -1.318919580540 1.341036216244 -0.077496181976 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 -3.595042298012 2.662705537157 -0.017980606621 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 -5.878282420256 1.318802856786 0.046270367690 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -5.878283239266 -1.318803181727 0.046271265646 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 -3.595041921340 -2.662705224949 -0.017981061097 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 1.225389269366 -2.549055277667 -0.122509850201 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 1.225388248923 2.549055445526 -0.122511071091 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 -3.605193411270 4.719500405126 -0.017173072429 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 -7.660583724561 2.347944842400 0.098134999527 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 -7.660583465687 -2.347945232156 0.098133944557 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 -3.605192471332 -4.719500220566 -0.017173607381 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 1.466611135535 -3.902136791095 1.461664552926 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 1.466610638327 3.902137345073 1.461663913543 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S15 Shell 15 SPD 6 bf 39 - 47 3.413606344149 0.000000272289 0.033104578441 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O16 Shell 16 SP 6 bf 48 - 51 4.630298780195 0.000000184374 2.480508441293 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O17 Shell 17 SP 6 bf 52 - 55 4.969700278488 -0.000000311631 -2.214545702837 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 1.491454366584 3.721964855491 -1.841009575180 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 1.491456518282 -3.721964963044 -1.841008090450 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9839313308 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101544672866 A.U. after 19 cycles NFock= 18 Conv=0.98D-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 -0.59741 -0.59363 -0.55614 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 -0.00918 -0.23016 -0.28945 2 1PX 0.06156 -0.09864 -0.01120 -0.17655 0.02748 3 1PY 0.04093 0.06812 -0.00223 -0.04601 0.20378 4 1PZ 0.00055 0.00268 -0.01258 0.00450 -0.00139 5 2 C 1S 0.19765 0.37283 -0.00918 -0.23016 0.28945 6 1PX 0.06156 -0.09864 -0.01120 -0.17655 -0.02748 7 1PY -0.04093 -0.06812 0.00223 0.04601 0.20378 8 1PZ 0.00055 0.00268 -0.01258 0.00450 0.00139 9 3 C 1S 0.06692 0.33424 0.01119 0.13744 0.38424 10 1PX 0.03221 0.01605 -0.00804 -0.14939 0.05669 11 1PY -0.02946 -0.12996 -0.00396 -0.04876 -0.00720 12 1PZ -0.00047 -0.00024 -0.00246 0.00406 -0.00121 13 4 C 1S 0.03578 0.31594 0.02271 0.35749 0.15508 14 1PX 0.02238 0.11094 0.00279 0.02771 0.07836 15 1PY -0.00807 -0.06030 -0.00464 -0.07502 0.11349 16 1PZ -0.00054 -0.00308 -0.00064 -0.00081 -0.00215 17 5 C 1S 0.03578 0.31594 0.02271 0.35749 -0.15508 18 1PX 0.02238 0.11094 0.00279 0.02771 -0.07836 19 1PY 0.00807 0.06030 0.00464 0.07502 0.11349 20 1PZ -0.00054 -0.00308 -0.00064 -0.00081 0.00215 21 6 C 1S 0.06692 0.33424 0.01119 0.13744 -0.38424 22 1PX 0.03221 0.01605 -0.00804 -0.14939 -0.05669 23 1PY 0.02946 0.12996 0.00396 0.04876 -0.00720 24 1PZ -0.00047 -0.00024 -0.00246 0.00406 0.00121 25 7 C 1S 0.24867 0.08735 -0.01063 -0.28019 -0.30486 26 1PX 0.03759 -0.09858 0.00644 0.07400 0.07718 27 1PY 0.10565 0.02275 -0.00291 -0.06467 0.02101 28 1PZ 0.00566 0.00006 -0.04980 0.00342 -0.00180 29 8 C 1S 0.24867 0.08735 -0.01063 -0.28019 0.30486 30 1PX 0.03759 -0.09858 0.00644 0.07400 -0.07718 31 1PY -0.10565 -0.02275 0.00291 0.06467 0.02101 32 1PZ 0.00566 0.00006 -0.04980 0.00342 0.00180 33 9 H 1S 0.01996 0.09567 0.00320 0.03822 0.17251 34 10 H 1S 0.00705 0.08878 0.00810 0.13318 0.06555 35 11 H 1S 0.00705 0.08878 0.00810 0.13319 -0.06555 36 12 H 1S 0.01996 0.09567 0.00320 0.03822 -0.17251 37 13 H 1S 0.08539 0.02933 -0.02341 -0.09673 -0.13994 38 14 H 1S 0.08539 0.02933 -0.02341 -0.09673 0.13994 39 15 S 1S 0.62011 -0.17552 0.00337 0.05209 0.00000 40 1PX 0.05270 -0.13062 0.04315 0.25218 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.12047 42 1PZ 0.00591 -0.00323 -0.45260 0.04028 0.00000 43 1D 0 0.03995 -0.02957 -0.01023 0.05024 0.00000 44 1D+1 -0.00367 0.00389 -0.09900 0.00015 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 -0.00113 46 1D+2 0.01782 -0.00628 0.00762 0.01137 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 -0.01978 48 16 O 1S 0.32796 -0.17003 -0.57552 0.28044 0.00000 49 1PX -0.10574 0.02716 0.12376 -0.00959 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.02806 51 1PZ -0.21380 0.09418 0.16138 -0.10851 0.00000 52 17 O 1S 0.32486 -0.18138 0.59722 0.21941 0.00000 53 1PX -0.13424 0.04413 -0.14795 -0.01074 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.02764 55 1PZ 0.19541 -0.09245 0.15067 0.09115 0.00000 56 18 H 1S 0.08559 0.02941 0.01835 -0.10175 0.13689 57 19 H 1S 0.08559 0.02941 0.01835 -0.10175 -0.13689 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 0.17187 0.19141 0.07524 0.09803 -0.11055 3 1PY -0.03526 -0.05667 0.31927 0.15746 0.09832 4 1PZ -0.00365 -0.00367 -0.00187 -0.00211 0.00893 5 2 C 1S -0.05281 -0.22513 0.20015 0.24557 -0.06336 6 1PX -0.17187 0.19141 0.07524 -0.09803 -0.11055 7 1PY -0.03526 0.05667 -0.31927 0.15746 -0.09832 8 1PZ 0.00365 -0.00367 -0.00187 0.00211 0.00893 9 3 C 1S 0.29541 -0.16081 -0.30735 0.07742 0.08764 10 1PX -0.13200 -0.17532 0.02064 0.32326 -0.06166 11 1PY -0.00996 0.02232 -0.18923 -0.00584 -0.02915 12 1PZ 0.00343 0.00505 -0.00060 -0.00891 0.00353 13 4 C 1S 0.24105 0.32288 0.09268 -0.28167 -0.06352 14 1PX 0.06910 -0.14482 -0.11899 0.05313 0.14071 15 1PY 0.16971 -0.12254 -0.19274 -0.18935 0.07415 16 1PZ -0.00200 0.00412 0.00335 -0.00148 -0.00331 17 5 C 1S -0.24105 0.32288 0.09268 0.28167 -0.06352 18 1PX -0.06910 -0.14482 -0.11899 -0.05313 0.14071 19 1PY 0.16971 0.12254 0.19274 -0.18935 -0.07415 20 1PZ 0.00200 0.00412 0.00335 0.00148 -0.00331 21 6 C 1S -0.29541 -0.16081 -0.30735 -0.07742 0.08764 22 1PX 0.13200 -0.17532 0.02064 -0.32326 -0.06166 23 1PY -0.00996 -0.02232 0.18923 -0.00584 0.02915 24 1PZ -0.00343 0.00505 -0.00060 0.00892 0.00353 25 7 C 1S 0.38444 0.24450 -0.16195 0.17564 -0.14987 26 1PX 0.02030 0.09933 -0.06456 0.20974 0.18778 27 1PY -0.02820 0.01709 0.16491 -0.04846 0.22153 28 1PZ 0.00004 -0.00159 0.00179 -0.00225 0.01383 29 8 C 1S -0.38444 0.24450 -0.16195 -0.17564 -0.14987 30 1PX -0.02030 0.09933 -0.06456 -0.20974 0.18778 31 1PY -0.02820 -0.01709 -0.16491 -0.04846 -0.22153 32 1PZ -0.00004 -0.00159 0.00179 0.00225 0.01383 33 9 H 1S 0.12753 -0.05769 -0.25067 0.02973 0.02036 34 10 H 1S 0.12165 0.18162 0.04462 -0.21194 -0.08157 35 11 H 1S -0.12165 0.18162 0.04462 0.21194 -0.08157 36 12 H 1S -0.12753 -0.05769 -0.25067 -0.02973 0.02036 37 13 H 1S 0.18026 0.10529 -0.13745 0.11030 -0.13512 38 14 H 1S -0.18026 0.10529 -0.13745 -0.11030 -0.13512 39 15 S 1S 0.00000 0.12753 -0.02492 0.00000 0.39214 40 1PX 0.00000 -0.20923 0.00848 0.00000 -0.12850 41 1PY -0.20750 0.00000 0.00000 -0.20965 0.00000 42 1PZ 0.00000 -0.01460 0.00158 0.00000 -0.00957 43 1D 0 0.00000 -0.04080 0.00713 0.00000 -0.01796 44 1D+1 0.00000 0.00471 -0.00099 0.00000 0.00142 45 1D-1 0.00238 0.00000 0.00000 0.00255 0.00000 46 1D+2 0.00000 -0.02038 0.01696 0.00000 -0.00978 47 1D-2 0.03240 0.00000 0.00000 0.02222 0.00000 48 16 O 1S 0.00000 -0.21920 0.04740 0.00000 -0.38942 49 1PX 0.00000 -0.03652 0.00600 0.00000 -0.12287 50 1PY -0.05624 0.00000 0.00000 -0.08197 0.00000 51 1PZ 0.00000 0.02716 0.00467 0.00000 -0.17188 52 17 O 1S 0.00000 -0.22683 0.05463 0.00000 -0.38917 53 1PX 0.00000 -0.03205 0.00814 0.00000 -0.14615 54 1PY -0.05625 0.00000 0.00000 -0.08351 0.00000 55 1PZ 0.00000 -0.03350 -0.00303 0.00000 0.15321 56 18 H 1S -0.17931 0.10815 -0.13124 -0.11147 -0.13536 57 19 H 1S 0.17931 0.10815 -0.13124 0.11147 -0.13536 11 12 13 14 15 O O O O O Eigenvalues -- -0.64533 -0.59837 -0.59741 -0.59363 -0.55614 1 1 C 1S 0.06705 -0.18970 0.06025 -0.06739 0.10724 2 1PX 0.20892 -0.16426 -0.08878 0.11052 -0.14026 3 1PY 0.02637 0.08510 -0.13108 0.12342 -0.01213 4 1PZ 0.00001 0.00685 0.19996 0.18715 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1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1D+2 0.01450 47 1D-2 0.00000 0.07351 48 16 O 1S 0.00000 0.00000 1.87843 49 1PX 0.00000 0.00000 0.00000 1.75237 50 1PY 0.00000 0.00000 0.00000 0.00000 1.83924 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PZ 1.45292 52 17 O 1S 0.00000 1.87854 53 1PX 0.00000 0.00000 1.69780 54 1PY 0.00000 0.00000 0.00000 1.83961 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.50906 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.77291 57 19 H 1S 0.00000 0.77291 Gross orbital populations: 1 1 1 C 1S 1.08290 2 1PX 0.92104 3 1PY 0.94874 4 1PZ 1.00442 5 2 C 1S 1.08290 6 1PX 0.92104 7 1PY 0.94874 8 1PZ 1.00442 9 3 C 1S 1.10634 10 1PX 0.97276 11 1PY 1.07359 12 1PZ 1.01684 13 4 C 1S 1.10576 14 1PX 1.03956 15 1PY 0.99563 16 1PZ 0.99627 17 5 C 1S 1.10576 18 1PX 1.03956 19 1PY 0.99563 20 1PZ 0.99627 21 6 C 1S 1.10634 22 1PX 0.97276 23 1PY 1.07359 24 1PZ 1.01684 25 7 C 1S 1.14665 26 1PX 1.15810 27 1PY 1.23319 28 1PZ 1.25891 29 8 C 1S 1.14665 30 1PX 1.15810 31 1PY 1.23319 32 1PZ 1.25891 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 0.77312 38 14 H 1S 0.77312 39 15 S 1S 1.21581 40 1PX 0.65763 41 1PY 0.67443 42 1PZ 0.63898 43 1D 0 0.12770 44 1D+1 0.09456 45 1D-1 0.05877 46 1D+2 0.01450 47 1D-2 0.07351 48 16 O 1S 1.87843 49 1PX 1.75237 50 1PY 1.83924 51 1PZ 1.45292 52 17 O 1S 1.87854 53 1PX 1.69780 54 1PY 1.83961 55 1PZ 1.50906 56 18 H 1S 0.77291 57 19 H 1S 0.77291 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.957102 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.957102 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169531 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 4.169532 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.796857 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.796857 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 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 0.773123 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.773123 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 3.555893 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.922950 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.925011 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.772911 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 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 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.772911 Mulliken charges: 1 1 C 0.042898 2 C 0.042898 3 C -0.169531 4 C -0.137210 5 C -0.137210 6 C -0.169532 7 C -0.796857 8 C -0.796857 9 H 0.157518 10 H 0.151144 11 H 0.151144 12 H 0.157518 13 H 0.226877 14 H 0.226877 15 S 2.444107 16 O -0.922950 17 O -0.925011 18 H 0.227089 19 H 0.227089 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.042898 2 C 0.042898 3 C -0.012014 4 C 0.013934 5 C 0.013934 6 C -0.012014 7 C -0.342891 8 C -0.342891 15 S 2.444107 16 O -0.922950 17 O -0.925011 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5603 Y= 0.0000 Z= -0.3736 Tot= 5.5729 N-N= 3.409839313308D+02 E-N=-6.098106652631D+02 KE=-3.445684413395D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.177947 -1.008127 2 O -1.119292 -1.081360 3 O -1.044729 -0.846989 4 O -1.031744 -0.985555 5 O -0.998064 -1.003104 6 O -0.914549 -0.917570 7 O -0.892815 -0.861607 8 O -0.793050 -0.778413 9 O -0.760492 -0.732032 10 O -0.722764 -0.650969 11 O -0.645331 -0.624191 12 O -0.598367 -0.585307 13 O -0.597411 -0.539528 14 O -0.593629 -0.529921 15 O -0.556138 -0.501887 16 O -0.548189 -0.540658 17 O -0.538973 -0.473412 18 O -0.533917 -0.487207 19 O -0.524232 -0.427014 20 O -0.521826 -0.403981 21 O -0.480342 -0.458479 22 O -0.476015 -0.442025 23 O -0.459237 -0.434162 24 O -0.433035 -0.302754 25 O -0.428159 -0.264119 26 O -0.421119 -0.258092 27 O -0.406555 -0.303956 28 O -0.372813 -0.395619 29 O -0.360989 -0.390384 30 V -0.007529 -0.287265 31 V -0.007440 -0.285196 32 V 0.024056 -0.191624 33 V 0.076940 -0.243477 34 V 0.096720 -0.192265 35 V 0.107110 -0.157518 36 V 0.122376 -0.172551 37 V 0.133450 -0.123815 38 V 0.138861 -0.114674 39 V 0.145592 -0.223779 40 V 0.159402 -0.193612 41 V 0.162860 -0.175437 42 V 0.164782 -0.184146 43 V 0.169659 -0.269852 44 V 0.172231 -0.201028 45 V 0.177296 -0.211913 46 V 0.187954 -0.248219 47 V 0.197886 -0.259568 48 V 0.204115 -0.266016 49 V 0.206699 -0.257989 50 V 0.209486 -0.234435 51 V 0.211547 -0.229000 52 V 0.214973 -0.200603 53 V 0.322168 -0.117614 54 V 0.327259 -0.116767 55 V 0.329561 -0.111734 56 V 0.345300 -0.076473 57 V 0.362003 -0.039417 Total kinetic energy from orbitals=-3.445684413395D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000019924 0.000011689 0.000079330 2 6 0.000020884 -0.000012062 0.000078953 3 6 0.000004878 0.000018633 -0.000021574 4 6 -0.000016302 -0.000008914 -0.000128490 5 6 -0.000016953 0.000008895 -0.000128710 6 6 0.000005647 -0.000018268 -0.000021607 7 6 0.000007592 0.000009704 0.000166803 8 6 0.000007212 -0.000009774 0.000167156 9 1 0.000000431 0.000001641 -0.000001905 10 1 -0.000011967 0.000003241 -0.000017532 11 1 -0.000011782 -0.000003169 -0.000017470 12 1 0.000000486 -0.000001630 -0.000001914 13 1 0.000003232 -0.000027142 0.000001272 14 1 0.000003227 0.000027203 0.000001121 15 16 -0.000052211 0.000000017 0.000025590 16 8 -0.000231388 -0.000000051 -0.000165111 17 8 0.000254962 -0.000000029 -0.000101528 18 1 0.000006060 0.000006279 0.000042809 19 1 0.000006068 -0.000006261 0.000042807 ------------------------------------------------------------------- Cartesian Forces: Max 0.000254962 RMS 0.000068940 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000243047 RMS 0.000079151 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 0.34877 Eigenvalues --- 0.34878 0.34996 0.34996 0.38719 0.41783 Eigenvalues --- 0.44102 0.45681 0.46113 0.46654 0.97458 Eigenvalues --- 0.97600 RFO step: Lambda=-4.24104827D-05 EMin= 7.03101759D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01031556 RMS(Int)= 0.00005684 Iteration 2 RMS(Cart)= 0.00007318 RMS(Int)= 0.00000647 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000647 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68207 0.00000 0.00000 -0.00002 -0.00001 2.68206 R2 2.63269 -0.00002 0.00000 -0.00003 -0.00003 2.63267 R3 2.81689 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 0.00000 0.00000 2.05682 R8 2.63761 0.00000 0.00000 -0.00002 -0.00002 2.63758 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 0.00000 0.00000 2.05682 R13 2.09729 -0.00002 0.00000 -0.00005 -0.00005 2.09724 R14 3.36306 -0.00002 0.00000 -0.00003 -0.00004 3.36303 R15 2.09756 -0.00004 0.00000 -0.00012 -0.00012 2.09744 R16 2.09729 -0.00002 0.00000 -0.00005 -0.00005 2.09724 R17 3.36306 -0.00002 0.00000 -0.00003 -0.00004 3.36303 R18 2.09756 -0.00004 0.00000 -0.00012 -0.00012 2.09744 R19 2.73315 -0.00007 0.00000 -0.00007 -0.00007 2.73308 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 2.01401 -0.00001 0.00000 0.00013 0.00011 2.01412 A3 2.17241 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 2.01412 A6 2.17241 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 -0.00002 -0.00002 2.09765 A10 2.10261 0.00000 0.00000 -0.00001 -0.00001 2.10260 A11 2.08630 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 2.08630 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 -0.00002 -0.00002 2.09765 A19 1.94818 0.00010 0.00000 0.00188 0.00189 1.95007 A20 1.83580 0.00003 0.00000 0.00051 0.00048 1.83628 A21 1.94708 -0.00012 0.00000 -0.00210 -0.00209 1.94499 A22 1.95974 0.00005 0.00000 0.00163 0.00164 1.96138 A23 1.81676 0.00001 0.00000 -0.00008 -0.00008 1.81668 A24 1.95974 -0.00007 0.00000 -0.00187 -0.00187 1.95787 A25 1.94818 0.00010 0.00000 0.00188 0.00189 1.95007 A26 1.83580 0.00003 0.00000 0.00051 0.00048 1.83628 A27 1.94708 -0.00012 0.00000 -0.00210 -0.00209 1.94499 A28 1.95974 0.00005 0.00000 0.00163 0.00164 1.96138 A29 1.81676 0.00001 0.00000 -0.00008 -0.00008 1.81668 A30 1.95974 -0.00007 0.00000 -0.00187 -0.00187 1.95787 A31 1.72035 -0.00002 0.00000 0.00031 0.00027 1.72062 A32 1.90825 0.00008 0.00000 0.00102 0.00103 1.90927 A33 1.90956 -0.00006 0.00000 -0.00108 -0.00107 1.90849 A34 1.90825 0.00008 0.00000 0.00102 0.00103 1.90927 A35 1.90956 -0.00006 0.00000 -0.00108 -0.00107 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 3.13314 0.00010 0.00000 0.00505 0.00505 3.13819 D3 -3.13314 -0.00010 0.00000 -0.00505 -0.00505 -3.13819 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00197 0.00007 0.00000 0.00296 0.00296 0.00099 D6 -3.14129 -0.00003 0.00000 -0.00148 -0.00148 3.14042 D7 3.13036 0.00018 0.00000 0.00850 0.00850 3.13886 D8 -0.00896 0.00008 0.00000 0.00406 0.00406 -0.00490 D9 2.18959 0.00004 0.00000 -0.00645 -0.00645 2.18313 D10 0.05990 -0.00010 0.00000 -0.00983 -0.00983 0.05007 D11 -2.06916 0.00003 0.00000 -0.00669 -0.00669 -2.07584 D12 -0.94314 -0.00007 0.00000 -0.01175 -0.01176 -0.95489 D13 -3.07283 -0.00021 0.00000 -0.01513 -0.01513 -3.08796 D14 1.08130 -0.00007 0.00000 -0.01199 -0.01199 1.06931 D15 0.00197 -0.00007 0.00000 -0.00296 -0.00296 -0.00099 D16 3.14129 0.00003 0.00000 0.00148 0.00148 -3.14042 D17 -3.13036 -0.00018 0.00000 -0.00850 -0.00850 -3.13886 D18 0.00896 -0.00008 0.00000 -0.00406 -0.00406 0.00490 D19 -2.18959 -0.00004 0.00000 0.00645 0.00646 -2.18313 D20 -0.05990 0.00010 0.00000 0.00983 0.00983 -0.05007 D21 2.06916 -0.00003 0.00000 0.00669 0.00669 2.07584 D22 0.94314 0.00007 0.00000 0.01175 0.01175 0.95489 D23 3.07283 0.00021 0.00000 0.01513 0.01513 3.08796 D24 -1.08130 0.00007 0.00000 0.01199 0.01199 -1.06932 D25 -0.00198 0.00007 0.00000 0.00297 0.00297 0.00099 D26 3.13866 0.00006 0.00000 0.00299 0.00299 -3.14153 D27 -3.14130 -0.00003 0.00000 -0.00146 -0.00146 3.14043 D28 -0.00066 -0.00003 0.00000 -0.00144 -0.00144 -0.00210 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14063 0.00000 0.00000 0.00002 0.00002 3.14066 D31 -3.14063 0.00000 0.00000 -0.00002 -0.00002 -3.14066 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00198 -0.00007 0.00000 -0.00297 -0.00297 -0.00099 D34 3.14130 0.00003 0.00000 0.00146 0.00146 -3.14043 D35 -3.13866 -0.00006 0.00000 -0.00299 -0.00299 3.14153 D36 0.00066 0.00003 0.00000 0.00144 0.00144 0.00210 D37 -0.08300 0.00014 0.00000 0.01362 0.01363 -0.06938 D38 1.90773 0.00024 0.00000 0.01522 0.01521 1.92294 D39 -2.07561 0.00024 0.00000 0.01503 0.01503 -2.06058 D40 -2.20517 -0.00003 0.00000 0.01007 0.01007 -2.19511 D41 -0.21444 0.00007 0.00000 0.01166 0.01166 -0.20279 D42 2.08540 0.00007 0.00000 0.01147 0.01148 2.09688 D43 2.03782 -0.00003 0.00000 0.01033 0.01033 2.04815 D44 -2.25463 0.00007 0.00000 0.01192 0.01191 -2.24272 D45 0.04521 0.00007 0.00000 0.01173 0.01173 0.05695 D46 0.08300 -0.00014 0.00000 -0.01363 -0.01363 0.06938 D47 -1.90773 -0.00024 0.00000 -0.01522 -0.01521 -1.92294 D48 2.07561 -0.00024 0.00000 -0.01503 -0.01503 2.06058 D49 2.20517 0.00003 0.00000 -0.01007 -0.01007 2.19511 D50 0.21444 -0.00007 0.00000 -0.01166 -0.01166 0.20279 D51 -2.08540 -0.00007 0.00000 -0.01147 -0.01148 -2.09688 D52 -2.03782 0.00003 0.00000 -0.01033 -0.01033 -2.04815 D53 2.25463 -0.00007 0.00000 -0.01192 -0.01191 2.24272 D54 -0.04521 -0.00007 0.00000 -0.01173 -0.01173 -0.05695 Item Value Threshold Converged? Maximum Force 0.000243 0.000450 YES RMS Force 0.000079 0.000300 YES Maximum Displacement 0.044185 0.001800 NO RMS Displacement 0.010315 0.001200 NO Predicted change in Energy=-2.131425D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.743926 0.709635 -0.096793 2 6 0 0.743918 -0.709651 -0.096745 3 6 0 1.946410 -1.409028 -0.172519 4 6 0 3.152642 -0.697902 -0.249788 5 6 0 3.152650 0.697847 -0.249836 6 6 0 1.946427 1.408993 -0.172614 7 6 0 -0.599635 1.349046 -0.007539 8 6 0 -0.599651 -1.349040 -0.007448 9 1 0 1.951712 -2.497434 -0.173921 10 1 0 4.094291 -1.242521 -0.309186 11 1 0 4.094307 1.242450 -0.309272 12 1 0 1.951743 2.497399 -0.174091 13 1 0 -0.660440 2.060612 0.841966 14 1 0 -0.660465 -2.060547 0.842105 15 16 0 -1.748896 0.000016 0.155009 16 8 0 -2.303699 0.000064 1.490649 17 8 0 -2.650967 -0.000017 -0.975872 18 1 0 -0.811329 -1.974640 -0.899485 19 1 0 -0.811305 1.974589 -0.899618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419285 0.000000 3 C 2.437301 1.393147 0.000000 4 C 2.794007 2.413610 1.402379 0.000000 5 C 2.413610 2.794008 2.428975 1.395749 0.000000 6 C 1.393147 2.437301 2.818021 2.428974 1.402379 7 C 1.490628 2.459944 3.757198 4.281152 3.816073 8 C 2.459944 1.490627 2.552112 3.816073 4.281152 9 H 3.427826 2.158910 1.088420 2.164787 3.414358 10 H 3.883422 3.399130 2.158656 1.089423 2.157600 11 H 3.399130 3.883423 3.415040 2.157600 1.089423 12 H 2.158911 3.427826 3.906431 3.414358 2.164787 13 H 2.163019 3.244650 4.456820 4.831244 4.193902 14 H 3.244650 2.163019 2.872235 4.193902 4.831245 15 S 2.604060 2.604059 3.968371 4.967496 4.967497 16 O 3.508772 3.508772 4.776515 5.769569 5.769570 17 O 3.577944 3.577944 4.875096 5.890341 5.890341 18 H 3.204445 2.159486 2.907494 4.214882 4.824662 19 H 2.159486 3.204444 4.425215 4.824661 4.214882 6 7 8 9 10 6 C 0.000000 7 C 2.552112 0.000000 8 C 3.757199 2.698086 0.000000 9 H 3.906431 4.618709 2.802852 0.000000 10 H 3.415040 5.370303 4.704837 2.486715 0.000000 11 H 2.158656 4.704837 5.370303 4.312281 2.484971 12 H 1.088420 2.802852 4.618709 4.994833 4.312281 13 H 2.872236 1.109811 3.514388 5.350808 5.902822 14 H 4.456821 3.514388 1.109811 2.836662 4.960076 15 S 3.968371 1.779637 1.779637 4.476600 5.991846 16 O 4.776515 2.639726 2.639726 5.207381 6.761487 17 O 4.875097 2.639243 2.639243 5.297629 6.891066 18 H 4.425215 3.447793 1.109916 2.904161 4.994954 19 H 2.907494 1.109916 3.447793 5.306589 5.896039 11 12 13 14 15 11 H 0.000000 12 H 2.486715 0.000000 13 H 4.960076 2.836662 0.000000 14 H 5.902823 5.350809 4.121159 0.000000 15 S 5.991846 4.476601 2.429548 2.429548 0.000000 16 O 6.761487 5.207382 2.714212 2.714212 1.446285 17 O 6.891066 5.297629 3.393070 3.393070 1.446590 18 H 5.896039 5.306590 4.397576 1.750221 2.426984 19 H 4.994953 2.904161 1.750221 4.397576 2.426984 16 17 18 19 16 O 0.000000 17 O 2.490847 0.000000 18 H 3.440838 2.699859 0.000000 19 H 3.440838 2.699859 3.949229 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.698251 -0.709643 -0.029719 2 6 0 -0.698251 0.709643 -0.029719 3 6 0 -1.902887 1.409011 -0.005319 4 6 0 -3.111361 0.697875 0.017949 5 6 0 -3.111361 -0.697875 0.017949 6 6 0 -1.902887 -1.409011 -0.005319 7 6 0 0.648086 -1.349043 -0.052412 8 6 0 0.648086 1.349043 -0.052412 9 1 0 -1.908297 2.497417 -0.006312 10 1 0 -4.054695 1.242486 0.036996 11 1 0 -4.054695 -1.242485 0.036995 12 1 0 -1.908297 -2.497417 -0.006312 13 1 0 0.779286 -2.060579 0.789124 14 1 0 0.779287 2.060580 0.789124 15 16 0 1.806868 0.000000 0.014017 16 8 0 2.470753 0.000000 1.298929 17 8 0 2.611834 0.000000 -1.187920 18 1 0 0.784891 1.974614 -0.958976 19 1 0 0.784891 -1.974615 -0.958975 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5272450 0.6761598 0.6003151 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9721257775 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\chel_pdt_optfreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 -0.001003 0.000000 Ang= -0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101578236668 A.U. after 11 cycles NFock= 10 Conv=0.58D-08 -V/T= 0.9971 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000014735 -0.000007139 0.000132456 2 6 -0.000014599 0.000007122 0.000132484 3 6 -0.000018768 -0.000007540 -0.000284016 4 6 0.000011428 -0.000008467 0.000040805 5 6 0.000011205 0.000008405 0.000040904 6 6 -0.000018748 0.000007576 -0.000284050 7 6 0.000012393 -0.000030542 0.000072992 8 6 0.000012326 0.000030582 0.000073071 9 1 0.000005056 -0.000003145 0.000095441 10 1 -0.000001241 0.000000256 -0.000010871 11 1 -0.000001158 -0.000000236 -0.000010883 12 1 0.000005029 0.000003110 0.000095448 13 1 0.000059227 -0.000172742 0.000008555 14 1 0.000059251 0.000172781 0.000008485 15 16 0.000012950 -0.000000020 0.000201416 16 8 -0.000126295 0.000000004 -0.000143536 17 8 0.000126093 0.000000008 -0.000136662 18 1 -0.000059704 -0.000173786 -0.000016022 19 1 -0.000059709 0.000173773 -0.000016019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000284050 RMS 0.000091734 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000122217 RMS 0.000046098 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= -3.36D-05 DEPred=-2.13D-05 R= 1.57D+00 TightC=F SS= 1.41D+00 RLast= 6.72D-02 DXNew= 5.0454D-01 2.0151D-01 Trust test= 1.57D+00 RLast= 6.72D-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 0.27456 0.32135 0.32602 Eigenvalues --- 0.32608 0.32617 0.32990 0.33103 0.34878 Eigenvalues --- 0.34878 0.34996 0.34996 0.38721 0.41783 Eigenvalues --- 0.44107 0.45685 0.46113 0.46663 0.97506 Eigenvalues --- 0.97598 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-3.46117395D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.39801 -1.39801 Iteration 1 RMS(Cart)= 0.02394790 RMS(Int)= 0.00030490 Iteration 2 RMS(Cart)= 0.00037738 RMS(Int)= 0.00005864 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00005864 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68206 -0.00001 -0.00002 -0.00007 -0.00007 2.68199 R2 2.63267 0.00001 -0.00004 0.00007 0.00002 2.63269 R3 2.81688 -0.00002 -0.00001 -0.00015 -0.00015 2.81673 R4 2.63267 0.00001 -0.00004 0.00007 0.00002 2.63269 R5 2.81688 -0.00002 -0.00001 -0.00015 -0.00015 2.81673 R6 2.65011 0.00001 -0.00008 0.00007 0.00000 2.65011 R7 2.05682 0.00000 -0.00001 0.00002 0.00002 2.05683 R8 2.63758 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 0.00002 2.05683 R13 2.09724 -0.00011 -0.00007 -0.00076 -0.00083 2.09640 R14 3.36303 -0.00002 -0.00005 -0.00013 -0.00021 3.36281 R15 2.09744 0.00012 -0.00017 0.00096 0.00080 2.09823 R16 2.09724 -0.00011 -0.00007 -0.00076 -0.00084 2.09640 R17 3.36303 -0.00002 -0.00005 -0.00013 -0.00021 3.36281 R18 2.09744 0.00012 -0.00017 0.00096 0.00080 2.09823 R19 2.73308 -0.00008 -0.00010 -0.00017 -0.00027 2.73282 R20 2.73366 0.00003 -0.00012 0.00012 0.00000 2.73365 A1 2.09671 0.00000 -0.00003 0.00000 -0.00001 2.09670 A2 2.01412 0.00000 0.00015 0.00020 0.00020 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 2.01412 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 -0.00002 -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 -0.00004 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 1.95007 0.00001 0.00264 -0.00099 0.00171 1.95178 A20 1.83628 0.00001 0.00067 0.00042 0.00085 1.83713 A21 1.94499 -0.00002 -0.00292 0.00075 -0.00210 1.94289 A22 1.96138 -0.00001 0.00229 -0.00072 0.00163 1.96300 A23 1.81668 0.00000 -0.00011 0.00003 -0.00011 1.81657 A24 1.95787 0.00000 -0.00261 0.00050 -0.00205 1.95583 A25 1.95007 0.00001 0.00264 -0.00100 0.00171 1.95178 A26 1.83628 0.00001 0.00067 0.00042 0.00085 1.83713 A27 1.94499 -0.00002 -0.00292 0.00075 -0.00210 1.94289 A28 1.96138 -0.00001 0.00229 -0.00072 0.00163 1.96300 A29 1.81668 0.00000 -0.00011 0.00003 -0.00011 1.81657 A30 1.95787 0.00000 -0.00261 0.00050 -0.00205 1.95582 A31 1.72062 0.00000 0.00038 0.00045 0.00051 1.72113 A32 1.90927 0.00003 0.00143 0.00037 0.00188 1.91116 A33 1.90849 -0.00003 -0.00150 -0.00060 -0.00201 1.90648 A34 1.90927 0.00003 0.00143 0.00037 0.00188 1.91116 A35 1.90849 -0.00003 -0.00150 -0.00060 -0.00201 1.90648 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 3.13819 0.00002 0.00706 -0.00077 0.00630 -3.13869 D3 -3.13819 -0.00002 -0.00706 0.00076 -0.00630 3.13869 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00099 -0.00002 0.00414 -0.00359 0.00054 0.00153 D6 3.14042 0.00004 -0.00207 0.00506 0.00299 -3.13978 D7 3.13886 0.00001 0.01188 -0.00443 0.00745 -3.13688 D8 -0.00490 0.00006 0.00567 0.00422 0.00989 0.00499 D9 2.18313 -0.00004 -0.00902 -0.01380 -0.02284 2.16029 D10 0.05007 -0.00004 -0.01374 -0.01262 -0.02636 0.02371 D11 -2.07584 -0.00004 -0.00935 -0.01391 -0.02324 -2.09908 D12 -0.95489 -0.00007 -0.01644 -0.01299 -0.02945 -0.98435 D13 -3.08796 -0.00007 -0.02115 -0.01181 -0.03297 -3.12093 D14 1.06931 -0.00007 -0.01676 -0.01311 -0.02984 1.03947 D15 -0.00099 0.00002 -0.00414 0.00360 -0.00054 -0.00154 D16 -3.14042 -0.00004 0.00207 -0.00505 -0.00299 3.13978 D17 -3.13886 -0.00001 -0.01188 0.00443 -0.00744 3.13688 D18 0.00490 -0.00006 -0.00567 -0.00422 -0.00989 -0.00499 D19 -2.18313 0.00004 0.00902 0.01379 0.02284 -2.16029 D20 -0.05007 0.00004 0.01374 0.01261 0.02636 -0.02371 D21 2.07584 0.00004 0.00935 0.01391 0.02324 2.09908 D22 0.95489 0.00007 0.01643 0.01299 0.02945 0.98434 D23 3.08796 0.00007 0.02115 0.01181 0.03297 3.12093 D24 -1.06932 0.00007 0.01676 0.01311 0.02984 -1.03947 D25 0.00099 -0.00002 0.00415 -0.00361 0.00055 0.00154 D26 -3.14153 -0.00002 0.00418 -0.00360 0.00058 -3.14095 D27 3.14043 0.00004 -0.00204 0.00502 0.00298 -3.13978 D28 -0.00210 0.00004 -0.00201 0.00503 0.00302 0.00092 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14066 0.00000 0.00003 0.00001 0.00003 3.14069 D31 -3.14066 0.00000 -0.00003 -0.00001 -0.00004 -3.14069 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -0.00099 0.00002 -0.00415 0.00361 -0.00055 -0.00154 D34 -3.14043 -0.00004 0.00204 -0.00502 -0.00298 3.13978 D35 3.14153 0.00002 -0.00418 0.00360 -0.00058 3.14095 D36 0.00210 -0.00004 0.00201 -0.00503 -0.00302 -0.00092 D37 -0.06938 0.00006 0.01905 0.01748 0.03653 -0.03285 D38 1.92294 0.00009 0.02127 0.01822 0.03946 1.96241 D39 -2.06058 0.00010 0.02102 0.01813 0.03918 -2.02140 D40 -2.19511 0.00005 0.01407 0.01884 0.03293 -2.16217 D41 -0.20279 0.00008 0.01630 0.01958 0.03587 -0.16692 D42 2.09688 0.00009 0.01604 0.01949 0.03558 2.13246 D43 2.04815 0.00005 0.01444 0.01895 0.03336 2.08151 D44 -2.24272 0.00008 0.01666 0.01969 0.03629 -2.20642 D45 0.05695 0.00009 0.01641 0.01960 0.03601 0.09295 D46 0.06938 -0.00006 -0.01905 -0.01748 -0.03653 0.03285 D47 -1.92294 -0.00009 -0.02127 -0.01822 -0.03946 -1.96241 D48 2.06058 -0.00010 -0.02102 -0.01813 -0.03918 2.02140 D49 2.19511 -0.00005 -0.01407 -0.01884 -0.03293 2.16217 D50 0.20279 -0.00008 -0.01630 -0.01958 -0.03587 0.16692 D51 -2.09688 -0.00009 -0.01604 -0.01949 -0.03558 -2.13246 D52 -2.04815 -0.00005 -0.01444 -0.01895 -0.03336 -2.08151 D53 2.24272 -0.00008 -0.01666 -0.01969 -0.03629 2.20642 D54 -0.05695 -0.00009 -0.01641 -0.01960 -0.03601 -0.09295 Item Value Threshold Converged? Maximum Force 0.000122 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.098529 0.001800 NO RMS Displacement 0.023944 0.001200 NO Predicted change in Energy=-3.561447D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.745044 0.709618 -0.083854 2 6 0 0.745036 -0.709633 -0.083806 3 6 0 1.946606 -1.408999 -0.173257 4 6 0 3.151856 -0.697915 -0.264910 5 6 0 3.151864 0.697859 -0.264958 6 6 0 1.946623 1.408964 -0.173353 7 6 0 -0.597852 1.349258 0.012208 8 6 0 -0.597868 -1.349250 0.012300 9 1 0 1.952077 -2.497413 -0.171923 10 1 0 4.092695 -1.242557 -0.335567 11 1 0 4.092711 1.242484 -0.335651 12 1 0 1.952107 2.497378 -0.172092 13 1 0 -0.663341 2.043429 0.875075 14 1 0 -0.663366 -2.043362 0.875214 15 16 0 -1.751551 0.000015 0.135602 16 8 0 -2.355718 0.000063 1.449495 17 8 0 -2.610982 -0.000019 -1.028011 18 1 0 -0.802163 -1.993433 -0.868688 19 1 0 -0.802139 1.993383 -0.868824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419250 0.000000 3 C 2.437269 1.393157 0.000000 4 C 2.794043 2.413653 1.402379 0.000000 5 C 2.413653 2.794042 2.428972 1.395774 0.000000 6 C 1.393158 2.437270 2.817963 2.428973 1.402379 7 C 1.490549 2.460000 3.757213 4.281124 3.815955 8 C 2.459999 1.490550 2.551931 3.815955 4.281124 9 H 3.427788 2.158905 1.088429 2.164789 3.414368 10 H 3.883441 3.399150 2.158644 1.089406 2.157629 11 H 3.399150 3.883441 3.415040 2.157629 1.089406 12 H 2.158906 3.427788 3.906381 3.414368 2.164789 13 H 2.163827 3.237642 4.453099 4.834280 4.203097 14 H 3.237642 2.163827 2.883342 4.203097 4.834280 15 S 2.604743 2.604743 3.969520 4.968996 4.968995 16 O 3.531197 3.531197 4.809239 5.810312 5.810312 17 O 3.557798 3.557798 4.846384 5.854885 5.854885 18 H 3.211899 2.158242 2.894982 4.204424 4.820983 19 H 2.158241 3.211899 4.428952 4.820983 4.204423 6 7 8 9 10 6 C 0.000000 7 C 2.551931 0.000000 8 C 3.757213 2.698508 0.000000 9 H 3.906381 4.618757 2.802577 0.000000 10 H 3.415040 5.370259 4.704656 2.486704 0.000000 11 H 2.158644 4.704655 5.370260 4.312302 2.485041 12 H 1.088429 2.802576 4.618758 4.994791 4.312302 13 H 2.883342 1.109370 3.501277 5.343769 5.906204 14 H 4.453099 3.501277 1.109369 2.853629 4.972665 15 S 3.969520 1.779524 1.779524 4.477564 5.993430 16 O 4.809238 2.641252 2.641252 5.236743 6.805335 17 O 4.846384 2.637290 2.637290 5.271752 6.852931 18 H 4.428953 3.462846 1.110337 2.885362 4.980731 19 H 2.894982 1.110337 3.462846 5.314003 5.891950 11 12 13 14 15 11 H 0.000000 12 H 2.486703 0.000000 13 H 4.972665 2.853629 0.000000 14 H 5.906203 5.343769 4.086791 0.000000 15 S 5.993430 4.477564 2.430342 2.430342 0.000000 16 O 6.805335 5.236743 2.714671 2.714671 1.446144 17 O 6.852931 5.271752 3.404515 3.404515 1.446587 18 H 5.891950 5.314003 4.399572 1.750129 2.425648 19 H 4.980730 2.885362 1.750129 4.399572 2.425648 16 17 18 19 16 O 0.000000 17 O 2.490621 0.000000 18 H 3.429508 2.696462 0.000000 19 H 3.429509 2.696462 3.986816 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.698685 -0.709625 -0.009078 2 6 0 -0.698685 0.709625 -0.009078 3 6 0 -1.903556 1.408981 -0.000502 4 6 0 -3.112261 0.697887 0.006225 5 6 0 -3.112261 -0.697887 0.006225 6 6 0 -1.903556 -1.408981 -0.000502 7 6 0 0.647580 -1.349254 -0.022565 8 6 0 0.647580 1.349254 -0.022564 9 1 0 -1.908909 2.497396 0.001236 10 1 0 -4.055735 1.242520 0.012327 11 1 0 -4.055735 -1.242520 0.012327 12 1 0 -1.908910 -2.497396 0.001236 13 1 0 0.783057 -2.043395 0.832137 14 1 0 0.783057 2.043395 0.832137 15 16 0 1.807482 0.000000 0.006515 16 8 0 2.516538 0.000000 1.266901 17 8 0 2.569398 0.000000 -1.223159 18 1 0 0.779520 1.993408 -0.917274 19 1 0 0.779519 -1.993408 -0.917274 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5277516 0.6758372 0.6000043 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9569719103 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\chel_pdt_optfreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000000 -0.002257 0.000000 Ang= -0.26 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101622584272 A.U. after 13 cycles NFock= 12 Conv=0.67D-08 -V/T= 0.9971 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000018464 -0.000041758 0.000035183 2 6 -0.000019150 0.000042016 0.000035459 3 6 0.000023579 -0.000012248 0.000030991 4 6 -0.000004712 0.000007170 0.000081414 5 6 -0.000004255 -0.000007139 0.000081470 6 6 0.000023099 0.000011986 0.000031069 7 6 -0.000025857 -0.000005527 -0.000298580 8 6 -0.000025591 0.000005594 -0.000298840 9 1 -0.000002984 0.000000288 -0.000040468 10 1 0.000004498 -0.000000549 -0.000018114 11 1 0.000004371 0.000000501 -0.000018140 12 1 -0.000003022 -0.000000297 -0.000040468 13 1 0.000103414 -0.000168943 0.000152582 14 1 0.000103417 0.000168898 0.000152701 15 16 0.000063426 -0.000000023 -0.000000074 16 8 0.000067450 0.000000029 0.000030036 17 8 -0.000105882 0.000000008 -0.000084625 18 1 -0.000091665 -0.000215788 0.000084201 19 1 -0.000091672 0.000215782 0.000084202 ------------------------------------------------------------------- Cartesian Forces: Max 0.000298840 RMS 0.000092174 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000165937 RMS 0.000064960 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= -4.43D-05 DEPred=-3.56D-05 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 1.82D-01 DXNew= 5.0454D-01 5.4723D-01 Trust test= 1.25D+00 RLast= 1.82D-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 0.32142 0.32602 Eigenvalues --- 0.32617 0.32626 0.32994 0.33103 0.34878 Eigenvalues --- 0.34879 0.34996 0.34996 0.38724 0.41783 Eigenvalues --- 0.44108 0.45686 0.46113 0.46665 0.97561 Eigenvalues --- 0.97595 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-2.08563824D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.47591 -0.79894 0.32303 Iteration 1 RMS(Cart)= 0.01275178 RMS(Int)= 0.00008522 Iteration 2 RMS(Cart)= 0.00010305 RMS(Int)= 0.00002586 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002586 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68199 0.00000 -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 -0.00001 0.00002 -0.00007 -0.00005 2.65007 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 2.05867 R10 2.65011 0.00000 0.00002 -0.00007 -0.00005 2.65006 R11 2.05868 0.00001 0.00000 0.00000 -0.00001 2.05867 R12 2.05683 0.00000 0.00001 -0.00001 0.00000 2.05683 R13 2.09640 0.00001 -0.00038 0.00023 -0.00015 2.09626 R14 3.36281 0.00000 -0.00009 0.00004 -0.00006 3.36275 R15 2.09823 0.00008 0.00042 -0.00003 0.00039 2.09862 R16 2.09640 0.00001 -0.00038 0.00023 -0.00015 2.09626 R17 3.36281 0.00000 -0.00009 0.00004 -0.00006 3.36275 R18 2.09823 0.00008 0.00042 -0.00003 0.00039 2.09862 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 -0.00007 -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 0.00001 0.00001 2.08630 A12 2.09432 0.00000 0.00001 -0.00002 -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 0.00000 0.00001 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 1.95178 -0.00012 0.00021 -0.00181 -0.00157 1.95021 A20 1.83713 -0.00003 0.00025 -0.00006 0.00008 1.83721 A21 1.94289 0.00014 -0.00032 0.00183 0.00154 1.94443 A22 1.96300 -0.00005 0.00025 -0.00118 -0.00090 1.96210 A23 1.81657 0.00000 -0.00003 0.00007 0.00002 1.81660 A24 1.95583 0.00007 -0.00037 0.00119 0.00084 1.95667 A25 1.95178 -0.00012 0.00021 -0.00181 -0.00157 1.95021 A26 1.83713 -0.00003 0.00025 -0.00006 0.00008 1.83721 A27 1.94289 0.00014 -0.00032 0.00183 0.00154 1.94443 A28 1.96300 -0.00005 0.00025 -0.00118 -0.00090 1.96210 A29 1.81657 0.00000 -0.00003 0.00007 0.00002 1.81660 A30 1.95582 0.00007 -0.00037 0.00119 0.00084 1.95667 A31 1.72113 0.00003 0.00016 0.00025 0.00027 1.72140 A32 1.91116 -0.00009 0.00057 -0.00105 -0.00046 1.91070 A33 1.90648 0.00006 -0.00061 0.00090 0.00032 1.90680 A34 1.91116 -0.00009 0.00057 -0.00105 -0.00046 1.91070 A35 1.90648 0.00006 -0.00061 0.00090 0.00032 1.90680 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 -3.13869 -0.00007 0.00137 -0.00202 -0.00065 -3.13934 D3 3.13869 0.00007 -0.00137 0.00202 0.00065 3.13934 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00153 -0.00001 -0.00070 0.00207 0.00137 0.00291 D6 -3.13978 0.00000 0.00190 -0.00237 -0.00047 -3.14025 D7 -3.13688 -0.00009 0.00080 -0.00014 0.00066 -3.13622 D8 0.00499 -0.00008 0.00339 -0.00458 -0.00118 0.00380 D9 2.16029 -0.00013 -0.00879 -0.00795 -0.01675 2.14354 D10 0.02371 0.00002 -0.00937 -0.00542 -0.01479 0.00891 D11 -2.09908 -0.00012 -0.00890 -0.00785 -0.01673 -2.11581 D12 -0.98435 -0.00006 -0.01022 -0.00584 -0.01607 -1.00042 D13 -3.12093 0.00009 -0.01080 -0.00331 -0.01411 -3.13504 D14 1.03947 -0.00005 -0.01033 -0.00573 -0.01605 1.02342 D15 -0.00154 0.00001 0.00070 -0.00207 -0.00137 -0.00291 D16 3.13978 0.00000 -0.00190 0.00237 0.00047 3.14025 D17 3.13688 0.00009 -0.00080 0.00014 -0.00066 3.13622 D18 -0.00499 0.00008 -0.00339 0.00458 0.00118 -0.00380 D19 -2.16029 0.00013 0.00879 0.00795 0.01675 -2.14354 D20 -0.02371 -0.00002 0.00937 0.00542 0.01479 -0.00891 D21 2.09908 0.00012 0.00890 0.00785 0.01673 2.11582 D22 0.98434 0.00006 0.01022 0.00584 0.01607 1.00041 D23 3.12093 -0.00009 0.01080 0.00331 0.01411 3.13504 D24 -1.03947 0.00005 0.01033 0.00573 0.01605 -1.02342 D25 0.00154 -0.00001 -0.00070 0.00208 0.00138 0.00292 D26 -3.14095 0.00000 -0.00069 0.00304 0.00235 -3.13860 D27 -3.13978 0.00000 0.00189 -0.00235 -0.00046 -3.14024 D28 0.00092 0.00001 0.00190 -0.00139 0.00051 0.00143 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14069 0.00002 0.00001 0.00097 0.00098 -3.14151 D31 -3.14069 -0.00002 -0.00001 -0.00097 -0.00098 3.14151 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -0.00154 0.00001 0.00070 -0.00208 -0.00138 -0.00292 D34 3.13978 0.00000 -0.00189 0.00235 0.00046 3.14024 D35 3.14095 0.00000 0.00069 -0.00304 -0.00235 3.13860 D36 -0.00092 -0.00001 -0.00190 0.00139 -0.00051 -0.00143 D37 -0.03285 -0.00003 0.01298 0.00751 0.02050 -0.01235 D38 1.96241 -0.00014 0.01387 0.00611 0.01997 1.98238 D39 -2.02140 -0.00013 0.01379 0.00611 0.01991 -2.00149 D40 -2.16217 0.00017 0.01242 0.01047 0.02290 -2.13928 D41 -0.16692 0.00005 0.01330 0.00907 0.02237 -0.14455 D42 2.13246 0.00006 0.01323 0.00906 0.02231 2.15477 D43 2.08151 0.00016 0.01254 0.01037 0.02290 2.10441 D44 -2.20642 0.00004 0.01342 0.00897 0.02237 -2.18405 D45 0.09295 0.00005 0.01335 0.00897 0.02232 0.11527 D46 0.03285 0.00003 -0.01298 -0.00751 -0.02050 0.01235 D47 -1.96241 0.00014 -0.01387 -0.00611 -0.01997 -1.98238 D48 2.02140 0.00013 -0.01379 -0.00611 -0.01991 2.00149 D49 2.16217 -0.00017 -0.01242 -0.01047 -0.02290 2.13928 D50 0.16692 -0.00005 -0.01330 -0.00907 -0.02237 0.14455 D51 -2.13246 -0.00006 -0.01323 -0.00906 -0.02231 -2.15477 D52 -2.08151 -0.00016 -0.01254 -0.01037 -0.02290 -2.10441 D53 2.20642 -0.00004 -0.01342 -0.00897 -0.02237 2.18405 D54 -0.09295 -0.00005 -0.01335 -0.00897 -0.02232 -0.11527 Item Value Threshold Converged? Maximum Force 0.000166 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.050356 0.001800 NO RMS Displacement 0.012751 0.001200 NO Predicted change in Energy=-9.716745D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.745316 0.709611 -0.080408 2 6 0 0.745307 -0.709626 -0.080360 3 6 0 1.946604 -1.408984 -0.173813 4 6 0 3.151385 -0.697911 -0.271146 5 6 0 3.151393 0.697854 -0.271194 6 6 0 1.946621 1.408948 -0.173908 7 6 0 -0.597122 1.349394 0.020994 8 6 0 -0.597138 -1.349385 0.021086 9 1 0 1.952055 -2.497398 -0.172937 10 1 0 4.091809 -1.242542 -0.347160 11 1 0 4.091825 1.242469 -0.347244 12 1 0 1.952085 2.497362 -0.173106 13 1 0 -0.662908 2.030127 0.894378 14 1 0 -0.662932 -2.030058 0.894516 15 16 0 -1.752641 0.000015 0.123685 16 8 0 -2.379347 0.000063 1.426923 17 8 0 -2.591883 -0.000020 -1.054658 18 1 0 -0.799408 -2.007531 -0.850254 19 1 0 -0.799383 2.007483 -0.850391 --------------------------------------------------------------------- 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 2.794042 2.413658 1.402354 0.000000 5 C 2.413658 2.794041 2.428943 1.395764 0.000000 6 C 1.393179 2.437265 2.817932 2.428944 1.402354 7 C 1.490551 2.460071 3.757278 4.281133 3.815919 8 C 2.460071 1.490551 2.551893 3.815920 4.281133 9 H 3.427781 2.158920 1.088428 2.164762 3.414337 10 H 3.883437 3.399156 2.158625 1.089403 2.157612 11 H 3.399156 3.883436 3.415004 2.157612 1.089404 12 H 2.158921 3.427782 3.906350 3.414337 2.164761 13 H 2.162652 3.231011 4.447253 4.832128 4.205044 14 H 3.231010 2.162652 2.887341 4.205045 4.832128 15 S 2.604797 2.604798 3.969659 4.969151 4.969151 16 O 3.541048 3.541048 4.823030 5.827487 5.827486 17 O 3.548187 3.548187 4.833107 5.838327 5.838327 18 H 3.218959 2.159500 2.890745 4.202289 4.823198 19 H 2.159500 3.218959 4.435137 4.823199 4.202288 6 7 8 9 10 6 C 0.000000 7 C 2.551893 0.000000 8 C 3.757278 2.698779 0.000000 9 H 3.906350 4.618843 2.802492 0.000000 10 H 3.415004 5.370265 4.704599 2.486678 0.000000 11 H 2.158625 4.704599 5.370265 4.312261 2.485011 12 H 1.088428 2.802492 4.618843 4.994760 4.312261 13 H 2.887341 1.109291 3.491141 5.336260 5.904161 14 H 4.447253 3.491141 1.109291 2.862869 4.976897 15 S 3.969659 1.779493 1.779492 4.477703 5.993600 16 O 4.823030 2.640768 2.640768 5.249562 6.824024 17 O 4.833107 2.637616 2.637615 5.259438 6.834922 18 H 4.435138 3.474037 1.110541 2.875634 4.976175 19 H 2.890745 1.110541 3.474038 5.321964 5.894036 11 12 13 14 15 11 H 0.000000 12 H 2.486678 0.000000 13 H 4.976897 2.862869 0.000000 14 H 5.904160 5.336260 4.060185 0.000000 15 S 5.993600 4.477703 2.429577 2.429577 0.000000 16 O 6.824024 5.249562 2.711260 2.711259 1.446094 17 O 6.834922 5.259438 3.411918 3.411918 1.446658 18 H 5.894037 5.321964 4.400575 1.750245 2.426407 19 H 4.976174 2.875634 1.750245 4.400575 2.426408 16 17 18 19 16 O 0.000000 17 O 2.490665 0.000000 18 H 3.422306 2.699046 0.000000 19 H 3.422306 2.699046 4.015014 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.698725 -0.709618 -0.001248 2 6 0 -0.698726 0.709619 -0.001248 3 6 0 -1.903654 1.408966 0.001633 4 6 0 -3.112354 0.697882 0.000971 5 6 0 -3.112354 -0.697882 0.000971 6 6 0 -1.903654 -1.408966 0.001633 7 6 0 0.647527 -1.349389 -0.007494 8 6 0 0.647528 1.349389 -0.007493 9 1 0 -1.909027 2.497380 0.002905 10 1 0 -4.055850 1.242505 0.000381 11 1 0 -4.055850 -1.242505 0.000381 12 1 0 -1.909027 -2.497380 0.002905 13 1 0 0.782946 -2.030093 0.857856 14 1 0 0.782946 2.030093 0.857857 15 16 0 1.807546 0.000000 0.002426 16 8 0 2.536455 0.000000 1.251378 17 8 0 2.549878 0.000000 -1.239251 18 1 0 0.779469 2.007507 -0.892239 19 1 0 0.779469 -2.007507 -0.892239 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5277334 0.6758071 0.5999651 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9542230269 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\chel_pdt_optfreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000990 0.000000 Ang= -0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101637608802 A.U. after 13 cycles NFock= 12 Conv=0.18D-08 -V/T= 0.9971 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000017146 -0.000039748 0.000089735 2 6 -0.000017693 0.000039974 0.000089909 3 6 -0.000004493 -0.000015479 -0.000115239 4 6 0.000005135 -0.000005178 0.000068359 5 6 0.000005577 0.000005214 0.000068471 6 6 -0.000004916 0.000015258 -0.000115227 7 6 -0.000029823 0.000020838 -0.000406813 8 6 -0.000029608 -0.000020844 -0.000407027 9 1 -0.000002155 -0.000000763 -0.000002123 10 1 0.000010719 -0.000002515 0.000027111 11 1 0.000010584 0.000002468 0.000027080 12 1 -0.000002173 0.000000776 -0.000002117 13 1 0.000050304 -0.000040367 0.000192280 14 1 0.000050294 0.000040332 0.000192385 15 16 0.000036353 -0.000000010 -0.000249203 16 8 0.000037490 0.000000030 0.000159230 17 8 -0.000058870 0.000000009 0.000041915 18 1 -0.000019790 -0.000051779 0.000170641 19 1 -0.000019789 0.000051786 0.000170634 ------------------------------------------------------------------- Cartesian Forces: Max 0.000407027 RMS 0.000105472 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000127252 RMS 0.000056356 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= -1.50D-05 DEPred=-9.72D-06 R= 1.55D+00 TightC=F SS= 1.41D+00 RLast= 1.07D-01 DXNew= 8.4853D-01 3.2242D-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 0.05873 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 0.34996 0.34996 0.38727 0.41783 Eigenvalues --- 0.44111 0.45685 0.46113 0.46664 0.97519 Eigenvalues --- 0.97793 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-1.39516896D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.77581 -0.68694 -0.69056 0.60169 Iteration 1 RMS(Cart)= 0.00748707 RMS(Int)= 0.00003558 Iteration 2 RMS(Cart)= 0.00004007 RMS(Int)= 0.00001146 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001146 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 0.00000 -0.00001 2.81673 R4 2.63273 0.00002 0.00005 -0.00001 0.00005 2.63277 R5 2.81673 0.00000 -0.00001 0.00000 -0.00001 2.81673 R6 2.65007 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 2.05867 0.00001 0.00001 0.00001 0.00003 2.05870 R10 2.65006 0.00001 0.00000 -0.00001 -0.00001 2.65006 R11 2.05867 0.00001 0.00001 0.00001 0.00003 2.05870 R12 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 R13 2.09626 0.00012 -0.00016 0.00083 0.00067 2.09693 R14 3.36275 0.00001 -0.00004 0.00004 0.00001 3.36276 R15 2.09862 -0.00010 0.00044 -0.00100 -0.00055 2.09806 R16 2.09626 0.00012 -0.00016 0.00083 0.00067 2.09693 R17 3.36275 0.00001 -0.00004 0.00004 0.00001 3.36276 R18 2.09862 -0.00010 0.00044 -0.00100 -0.00055 2.09807 R19 2.73272 0.00013 -0.00005 0.00024 0.00018 2.73290 R20 2.73379 0.00000 0.00015 -0.00016 0.00000 2.73379 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 -0.00004 -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 -0.00004 -0.00009 2.17199 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 0.00002 2.09765 A10 2.10257 0.00000 0.00000 -0.00001 0.00000 2.10257 A11 2.08630 0.00000 0.00001 0.00001 0.00002 2.08632 A12 2.09431 0.00000 -0.00002 0.00000 -0.00002 2.09430 A13 2.10257 0.00000 0.00000 -0.00001 -0.00001 2.10257 A14 2.09431 0.00000 -0.00002 0.00000 -0.00002 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 0.00002 2.09765 A19 1.95021 -0.00008 -0.00220 -0.00022 -0.00244 1.94777 A20 1.83721 -0.00002 -0.00015 -0.00003 -0.00013 1.83708 A21 1.94443 0.00010 0.00227 0.00020 0.00244 1.94688 A22 1.96210 -0.00004 -0.00154 -0.00026 -0.00181 1.96029 A23 1.81660 0.00000 0.00006 0.00003 0.00010 1.81670 A24 1.95667 0.00005 0.00160 0.00028 0.00187 1.95853 A25 1.95021 -0.00008 -0.00220 -0.00022 -0.00244 1.94777 A26 1.83721 -0.00002 -0.00015 -0.00003 -0.00013 1.83708 A27 1.94443 0.00010 0.00227 0.00020 0.00244 1.94688 A28 1.96210 -0.00004 -0.00154 -0.00026 -0.00181 1.96029 A29 1.81660 0.00000 0.00006 0.00003 0.00010 1.81670 A30 1.95667 0.00005 0.00160 0.00028 0.00187 1.95853 A31 1.72140 0.00002 0.00010 0.00003 0.00019 1.72159 A32 1.91070 -0.00008 -0.00080 -0.00065 -0.00147 1.90923 A33 1.90680 0.00006 0.00072 0.00062 0.00132 1.90812 A34 1.91070 -0.00008 -0.00080 -0.00065 -0.00147 1.90923 A35 1.90680 0.00006 0.00072 0.00062 0.00132 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 -3.13934 -0.00005 -0.00299 0.00078 -0.00221 -3.14155 D3 3.13934 0.00005 0.00299 -0.00078 0.00221 3.14155 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00291 -0.00005 -0.00067 -0.00144 -0.00211 0.00080 D6 -3.14025 0.00001 0.00079 -0.00100 -0.00021 -3.14046 D7 -3.13622 -0.00011 -0.00394 -0.00059 -0.00453 -3.14075 D8 0.00380 -0.00004 -0.00248 -0.00015 -0.00263 0.00118 D9 2.14354 -0.00009 -0.01114 -0.00173 -0.01286 2.13067 D10 0.00891 0.00002 -0.00791 -0.00127 -0.00917 -0.00026 D11 -2.11581 -0.00009 -0.01103 -0.00170 -0.01273 -2.12855 D12 -1.00042 -0.00004 -0.00801 -0.00254 -0.01055 -1.01096 D13 -3.13504 0.00007 -0.00477 -0.00208 -0.00685 3.14130 D14 1.02342 -0.00003 -0.00789 -0.00252 -0.01041 1.01301 D15 -0.00291 0.00005 0.00067 0.00144 0.00211 -0.00080 D16 3.14025 -0.00001 -0.00079 0.00100 0.00021 3.14046 D17 3.13622 0.00011 0.00394 0.00059 0.00453 3.14075 D18 -0.00380 0.00004 0.00248 0.00015 0.00263 -0.00118 D19 -2.14354 0.00009 0.01114 0.00173 0.01286 -2.13067 D20 -0.00891 -0.00002 0.00790 0.00127 0.00917 0.00026 D21 2.11582 0.00009 0.01102 0.00170 0.01273 2.12855 D22 1.00041 0.00004 0.00801 0.00254 0.01055 1.01096 D23 3.13504 -0.00007 0.00477 0.00208 0.00685 -3.14130 D24 -1.02342 0.00003 0.00789 0.00252 0.01041 -1.01301 D25 0.00292 -0.00005 -0.00067 -0.00145 -0.00212 0.00080 D26 -3.13860 -0.00006 0.00008 -0.00217 -0.00210 -3.14069 D27 -3.14024 0.00001 0.00079 -0.00101 -0.00022 -3.14046 D28 0.00143 0.00001 0.00153 -0.00173 -0.00020 0.00123 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -3.14151 0.00000 0.00075 -0.00073 0.00002 -3.14149 D31 3.14151 0.00000 -0.00075 0.00073 -0.00002 3.14149 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -0.00292 0.00005 0.00067 0.00145 0.00212 -0.00080 D34 3.14024 -0.00001 -0.00079 0.00101 0.00022 3.14046 D35 3.13860 0.00006 -0.00008 0.00217 0.00209 3.14069 D36 -0.00143 -0.00001 -0.00153 0.00173 0.00020 -0.00123 D37 -0.01235 -0.00002 0.01095 0.00175 0.01270 0.00036 D38 1.98238 -0.00013 0.00984 0.00083 0.01068 1.99306 D39 -2.00149 -0.00012 0.00988 0.00086 0.01074 -1.99075 D40 -2.13928 0.00012 0.01463 0.00220 0.01683 -2.12245 D41 -0.14455 0.00002 0.01353 0.00128 0.01480 -0.12975 D42 2.15477 0.00002 0.01357 0.00130 0.01486 2.16962 D43 2.10441 0.00011 0.01452 0.00214 0.01666 2.12107 D44 -2.18405 0.00001 0.01341 0.00122 0.01464 -2.16941 D45 0.11527 0.00001 0.01345 0.00124 0.01469 0.12996 D46 0.01235 0.00002 -0.01095 -0.00175 -0.01270 -0.00036 D47 -1.98238 0.00013 -0.00984 -0.00083 -0.01068 -1.99306 D48 2.00149 0.00012 -0.00988 -0.00086 -0.01074 1.99075 D49 2.13928 -0.00012 -0.01463 -0.00220 -0.01683 2.12245 D50 0.14455 -0.00002 -0.01353 -0.00128 -0.01480 0.12975 D51 -2.15477 -0.00002 -0.01357 -0.00130 -0.01486 -2.16962 D52 -2.10441 -0.00011 -0.01452 -0.00214 -0.01666 -2.12107 D53 2.18405 -0.00001 -0.01341 -0.00122 -0.01464 2.16941 D54 -0.11527 -0.00001 -0.01345 -0.00124 -0.01469 -0.12996 Item Value Threshold Converged? Maximum Force 0.000127 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.026149 0.001800 NO RMS Displacement 0.007487 0.001200 NO Predicted change in Energy=-4.500290D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.745162 0.709597 -0.081634 2 6 0 0.745154 -0.709612 -0.081586 3 6 0 1.946325 -1.408983 -0.176897 4 6 0 3.151162 -0.697919 -0.273525 5 6 0 3.151171 0.697862 -0.273572 6 6 0 1.946342 1.408948 -0.176993 7 6 0 -0.596822 1.349505 0.024804 8 6 0 -0.596838 -1.349496 0.024895 9 1 0 1.951737 -2.497397 -0.176224 10 1 0 4.091650 -1.242543 -0.349009 11 1 0 4.091665 1.242469 -0.349093 12 1 0 1.951767 2.497361 -0.176393 13 1 0 -0.660950 2.019762 0.906824 14 1 0 -0.660974 -2.019693 0.906961 15 16 0 -1.753170 0.000014 0.116139 16 8 0 -2.389557 0.000062 1.414784 17 8 0 -2.583506 -0.000021 -1.068496 18 1 0 -0.799352 -2.018215 -0.837923 19 1 0 -0.799327 2.018167 -0.838060 --------------------------------------------------------------------- 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 2.817931 2.428950 1.402349 7 C 1.490548 2.460118 3.757331 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 3.414351 10 H 3.883467 3.399201 2.158644 1.089417 2.157628 11 H 3.399201 3.883467 3.415016 2.157628 1.089417 12 H 2.158929 3.427766 3.906348 3.414352 2.164766 13 H 2.161188 3.225455 4.441692 4.828168 4.203929 14 H 3.225455 2.161188 2.888896 4.203929 4.828168 15 S 2.604666 2.604666 3.969560 4.969046 4.969046 16 O 3.545302 3.545302 4.828947 5.834135 5.834135 17 O 3.543654 3.543654 4.826954 5.831420 5.831420 18 H 3.224663 2.161015 2.889093 4.203366 4.827234 19 H 2.161015 3.224663 4.440845 4.827234 4.203366 6 7 8 9 10 6 C 0.000000 7 C 2.551850 0.000000 8 C 3.757331 2.699001 0.000000 9 H 3.906348 4.618898 2.802385 0.000000 10 H 3.415016 5.370308 4.704590 2.486713 0.000000 11 H 2.158644 4.704590 5.370309 4.312282 2.485012 12 H 1.088427 2.802384 4.618898 4.994758 4.312282 13 H 2.888896 1.109647 3.483362 5.329526 5.899741 14 H 4.441692 3.483362 1.109647 2.868405 4.976832 15 S 3.969560 1.779496 1.779496 4.477596 5.993515 16 O 4.828947 2.639496 2.639496 5.255039 6.830891 17 O 4.826954 2.638832 2.638832 5.253709 6.827827 18 H 4.440845 3.482363 1.110248 2.869834 4.976203 19 H 2.889093 1.110248 3.482363 5.328855 5.898564 11 12 13 14 15 11 H 0.000000 12 H 2.486713 0.000000 13 H 4.976832 2.868405 0.000000 14 H 5.899741 5.329526 4.039455 0.000000 15 S 5.993515 4.477596 2.428479 2.428479 0.000000 16 O 6.830891 5.255039 2.706528 2.706528 1.446190 17 O 6.827827 5.253709 3.417255 3.417255 1.446657 18 H 5.898564 5.328855 4.400972 1.750363 2.427602 19 H 4.976203 2.869834 1.750363 4.400972 2.427602 16 17 18 19 16 O 0.000000 17 O 2.490842 0.000000 18 H 3.417145 2.703604 0.000000 19 H 3.417146 2.703604 4.036382 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.698652 -0.709604 0.000594 2 6 0 -0.698652 0.709604 0.000594 3 6 0 -1.903605 1.408966 0.000555 4 6 0 -3.112304 0.697890 -0.000459 5 6 0 -3.112304 -0.697890 -0.000459 6 6 0 -1.903605 -1.408966 0.000555 7 6 0 0.647552 -1.349501 0.000586 8 6 0 0.647552 1.349501 0.000586 9 1 0 -1.908956 2.497379 0.001619 10 1 0 -4.055821 1.242506 -0.001345 11 1 0 -4.055821 -1.242506 -0.001344 12 1 0 -1.908956 -2.497379 0.001619 13 1 0 0.781241 -2.019728 0.874794 14 1 0 0.781241 2.019728 0.874794 15 16 0 1.807489 0.000000 0.000139 16 8 0 2.544589 0.000000 1.244386 17 8 0 2.541535 0.000000 -1.246454 18 1 0 0.781187 2.018191 -0.875568 19 1 0 0.781187 -2.018191 -0.875568 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5275507 0.6758379 0.5999868 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9540843292 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\chel_pdt_optfreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000399 0.000000 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101644660413 A.U. after 12 cycles NFock= 11 Conv=0.55D-08 -V/T= 0.9971 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001029 -0.000014420 0.000029246 2 6 0.000000911 0.000014461 0.000029281 3 6 0.000006143 -0.000003126 0.000014759 4 6 -0.000002170 -0.000003692 -0.000005397 5 6 -0.000002058 0.000003694 -0.000005384 6 6 0.000006024 0.000003085 0.000014762 7 6 -0.000016168 0.000012921 -0.000218188 8 6 -0.000016106 -0.000012953 -0.000218233 9 1 -0.000003601 -0.000000594 -0.000030604 10 1 0.000002448 0.000000373 0.000013137 11 1 0.000002410 -0.000000388 0.000013131 12 1 -0.000003600 0.000000598 -0.000030601 13 1 -0.000013204 0.000027455 0.000092430 14 1 -0.000013203 -0.000027448 0.000092437 15 16 -0.000017383 0.000000008 -0.000292749 16 8 -0.000048222 0.000000007 0.000174511 17 8 0.000058011 0.000000008 0.000132088 18 1 0.000029370 0.000038004 0.000097693 19 1 0.000029369 -0.000037994 0.000097680 ------------------------------------------------------------------- Cartesian Forces: Max 0.000292749 RMS 0.000070504 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000177927 RMS 0.000030970 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= -7.05D-06 DEPred=-4.50D-06 R= 1.57D+00 TightC=F SS= 1.41D+00 RLast= 7.17D-02 DXNew= 8.4853D-01 2.1505D-01 Trust test= 1.57D+00 RLast= 7.17D-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 0.27387 0.27464 0.32145 0.32578 Eigenvalues --- 0.32602 0.32617 0.33078 0.33635 0.34878 Eigenvalues --- 0.34878 0.34996 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=-2.12926450D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.48318 -0.71764 0.09027 0.42618 -0.28198 Iteration 1 RMS(Cart)= 0.00077732 RMS(Int)= 0.00000435 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000433 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 2.09693 0.00009 0.00047 0.00002 0.00048 2.09741 R14 3.36276 0.00000 0.00004 -0.00001 0.00003 3.36279 R15 2.09806 -0.00010 -0.00051 -0.00004 -0.00055 2.09752 R16 2.09693 0.00009 0.00047 0.00002 0.00048 2.09741 R17 3.36276 0.00000 0.00004 -0.00001 0.00003 3.36279 R18 2.09807 -0.00010 -0.00051 -0.00004 -0.00055 2.09752 R19 2.73290 0.00018 0.00013 0.00016 0.00029 2.73319 R20 2.73379 -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 2.17199 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 1.94777 -0.00001 -0.00053 0.00002 -0.00052 1.94725 A20 1.83708 0.00000 -0.00007 0.00005 0.00000 1.83707 A21 1.94688 0.00001 0.00053 -0.00002 0.00051 1.94739 A22 1.96029 -0.00002 -0.00044 -0.00033 -0.00078 1.95951 A23 1.81670 0.00000 0.00004 0.00000 0.00004 1.81674 A24 1.95853 0.00002 0.00047 0.00028 0.00075 1.95928 A25 1.94777 -0.00001 -0.00053 0.00001 -0.00052 1.94725 A26 1.83708 0.00000 -0.00007 0.00005 0.00000 1.83707 A27 1.94688 0.00001 0.00053 -0.00002 0.00051 1.94739 A28 1.96029 -0.00002 -0.00044 -0.00033 -0.00078 1.95951 A29 1.81670 0.00000 0.00004 0.00000 0.00004 1.81674 A30 1.95853 0.00002 0.00047 0.00028 0.00075 1.95928 A31 1.72159 0.00000 0.00003 -0.00006 -0.00001 1.72158 A32 1.90923 -0.00001 -0.00059 0.00012 -0.00047 1.90876 A33 1.90812 0.00001 0.00055 -0.00010 0.00044 1.90856 A34 1.90923 -0.00001 -0.00059 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 0.00080 -0.00001 -0.00058 -0.00019 -0.00078 0.00002 D6 -3.14046 -0.00001 -0.00084 -0.00027 -0.00111 -3.14157 D7 -3.14075 -0.00002 -0.00102 0.00014 -0.00088 3.14155 D8 0.00118 -0.00002 -0.00127 0.00006 -0.00121 -0.00004 D9 2.13067 -0.00003 -0.00081 -0.00020 -0.00101 2.12966 D10 -0.00026 0.00001 0.00007 0.00016 0.00023 -0.00002 D11 -2.12855 -0.00002 -0.00076 -0.00020 -0.00097 -2.12951 D12 -1.01096 -0.00002 -0.00040 -0.00052 -0.00091 -1.01187 D13 3.14130 0.00001 0.00049 -0.00015 0.00033 -3.14156 D14 1.01301 -0.00002 -0.00035 -0.00052 -0.00087 1.01214 D15 -0.00080 0.00001 0.00058 0.00019 0.00078 -0.00002 D16 3.14046 0.00001 0.00084 0.00027 0.00111 3.14157 D17 3.14075 0.00002 0.00102 -0.00014 0.00088 -3.14155 D18 -0.00118 0.00002 0.00127 -0.00006 0.00121 0.00004 D19 -2.13067 0.00003 0.00081 0.00020 0.00101 -2.12966 D20 0.00026 -0.00001 -0.00007 -0.00016 -0.00023 0.00002 D21 2.12855 0.00002 0.00076 0.00020 0.00097 2.12951 D22 1.01096 0.00002 0.00040 0.00052 0.00091 1.01187 D23 -3.14130 -0.00001 -0.00049 0.00015 -0.00033 3.14156 D24 -1.01301 0.00002 0.00034 0.00052 0.00087 -1.01214 D25 0.00080 -0.00001 -0.00059 -0.00019 -0.00078 0.00002 D26 -3.14069 -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 -0.00106 -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 0.00059 0.00019 0.00078 -0.00002 D34 3.14046 0.00001 0.00084 0.00027 0.00111 3.14157 D35 3.14069 0.00001 0.00080 0.00000 0.00080 3.14149 D36 -0.00123 0.00001 0.00106 0.00008 0.00113 -0.00010 D37 0.00036 -0.00001 -0.00009 -0.00023 -0.00032 0.00003 D38 1.99306 -0.00003 -0.00092 -0.00008 -0.00100 1.99206 D39 -1.99075 -0.00003 -0.00089 -0.00006 -0.00095 -1.99171 D40 -2.12245 0.00002 0.00085 -0.00009 0.00076 -2.12169 D41 -0.12975 -0.00001 0.00002 0.00005 0.00008 -0.12967 D42 2.16962 0.00000 0.00005 0.00008 0.00013 2.16975 D43 2.12107 0.00002 0.00078 -0.00006 0.00073 2.12180 D44 -2.16941 -0.00001 -0.00005 0.00009 0.00005 -2.16936 D45 0.12996 0.00000 -0.00002 0.00011 0.00010 0.13006 D46 -0.00036 0.00001 0.00009 0.00023 0.00032 -0.00003 D47 -1.99306 0.00003 0.00092 0.00008 0.00100 -1.99206 D48 1.99075 0.00003 0.00089 0.00006 0.00095 1.99171 D49 2.12245 -0.00002 -0.00085 0.00009 -0.00076 2.12169 D50 0.12975 0.00001 -0.00002 -0.00005 -0.00008 0.12967 D51 -2.16962 0.00000 -0.00005 -0.00008 -0.00013 -2.16975 D52 -2.12107 -0.00002 -0.00078 0.00006 -0.00073 -2.12180 D53 2.16941 0.00001 0.00005 -0.00009 -0.00005 2.16936 D54 -0.12996 0.00000 0.00002 -0.00011 -0.00010 -0.13006 Item Value Threshold Converged? Maximum Force 0.000178 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.002872 0.001800 NO RMS Displacement 0.000777 0.001200 YES Predicted change in Energy=-3.234504D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.745113 0.709587 -0.082241 2 6 0 0.745105 -0.709601 -0.082193 3 6 0 1.946289 -1.408985 -0.177380 4 6 0 3.151210 -0.697922 -0.272936 5 6 0 3.151219 0.697865 -0.272983 6 6 0 1.946306 1.408949 -0.177476 7 6 0 -0.596872 1.349509 0.024185 8 6 0 -0.596889 -1.349500 0.024276 9 1 0 1.951601 -2.497400 -0.177743 10 1 0 4.091774 -1.242537 -0.347565 11 1 0 4.091789 1.242464 -0.347649 12 1 0 1.951631 2.497364 -0.177913 13 1 0 -0.660807 2.018998 0.907125 14 1 0 -0.660832 -2.018928 0.907262 15 16 0 -1.753207 0.000014 0.115908 16 8 0 -2.388194 0.000062 1.415408 17 8 0 -2.584750 -0.000021 -1.067738 18 1 0 -0.799437 -2.018936 -0.837605 19 1 0 -0.799413 2.018888 -0.837742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419188 0.000000 3 C 2.437257 1.393213 0.000000 4 C 2.794056 2.413683 1.402347 0.000000 5 C 2.413683 2.794056 2.428953 1.395786 0.000000 6 C 1.393213 2.437257 2.817934 2.428953 1.402347 7 C 1.490554 2.460113 3.757338 4.281165 3.815906 8 C 2.460113 1.490554 2.551853 3.815906 4.281165 9 H 3.427754 2.158932 1.088428 2.164774 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 3.427754 3.906352 3.414362 2.164774 13 H 2.161022 3.224995 4.441190 4.827595 4.203521 14 H 3.224995 2.161022 2.888868 4.203521 4.827595 15 S 2.604680 2.604680 3.969580 4.969067 4.969067 16 O 3.544572 3.544572 4.828056 5.832897 5.832897 17 O 3.544395 3.544395 4.827860 5.832668 5.832668 18 H 3.225065 2.161160 2.889109 4.203754 4.827783 19 H 2.161160 3.225065 4.441314 4.827783 4.203754 6 7 8 9 10 6 C 0.000000 7 C 2.551853 0.000000 8 C 3.757338 2.699010 0.000000 9 H 3.906352 4.618896 2.802371 0.000000 10 H 3.415017 5.370317 4.704601 2.486737 0.000000 11 H 2.158651 4.704601 5.370317 4.312291 2.485001 12 H 1.088428 2.802371 4.618896 4.994763 4.312291 13 H 2.888868 1.109904 3.482856 5.329115 5.899058 14 H 4.441190 3.482856 1.109904 2.868968 4.976408 15 S 3.969580 1.779511 1.779511 4.477601 5.993542 16 O 4.828056 2.639193 2.639193 5.254452 6.829503 17 O 4.827860 2.639163 2.639163 5.254282 6.829237 18 H 4.441314 3.482834 1.109959 2.869243 4.976634 19 H 2.889109 1.109959 3.482834 5.329215 5.899227 11 12 13 14 15 11 H 0.000000 12 H 2.486737 0.000000 13 H 4.976408 2.868968 0.000000 14 H 5.899058 5.329115 4.037926 0.000000 15 S 5.993542 4.477601 2.428097 2.428097 0.000000 16 O 6.829503 5.254452 2.705239 2.705239 1.446343 17 O 6.829237 5.254282 3.417320 3.417320 1.446541 18 H 5.899227 5.329215 4.400933 1.750364 2.427967 19 H 4.976634 2.869243 1.750364 4.400933 2.427967 16 17 18 19 16 O 0.000000 17 O 2.490913 0.000000 18 H 3.417099 2.704870 0.000000 19 H 3.417099 2.704870 4.037824 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.698654 -0.709594 0.000000 2 6 0 -0.698654 0.709594 0.000000 3 6 0 -1.903610 1.408967 0.000013 4 6 0 -3.112308 0.697893 0.000001 5 6 0 -3.112308 -0.697893 0.000001 6 6 0 -1.903610 -1.408967 0.000013 7 6 0 0.647551 -1.349505 0.000062 8 6 0 0.647551 1.349505 0.000062 9 1 0 -1.908944 2.497382 0.000035 10 1 0 -4.055833 1.242500 -0.000083 11 1 0 -4.055833 -1.242500 -0.000083 12 1 0 -1.908944 -2.497382 0.000035 13 1 0 0.781067 -2.018963 0.875210 14 1 0 0.781067 2.018963 0.875210 15 16 0 1.807506 0.000000 0.000072 16 8 0 2.543202 0.000000 1.245327 17 8 0 2.542909 0.000000 -1.245586 18 1 0 0.781348 2.018912 -0.875153 19 1 0 0.781348 -2.018912 -0.875153 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5275183 0.6758337 0.5999857 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9535770922 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\chel_pdt_optfreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000071 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101645178973 A.U. after 11 cycles NFock= 10 Conv=0.42D-08 -V/T= 0.9971 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001246 0.000000182 -0.000001920 2 6 -0.000001209 -0.000000197 -0.000001926 3 6 0.000004658 -0.000000067 0.000000164 4 6 -0.000003547 -0.000004543 -0.000005032 5 6 -0.000003568 0.000004550 -0.000005038 6 6 0.000004700 0.000000080 0.000000170 7 6 -0.000000538 -0.000001531 -0.000010141 8 6 -0.000000550 0.000001521 -0.000010132 9 1 -0.000000352 0.000000365 -0.000000815 10 1 -0.000000269 0.000000508 0.000003375 11 1 -0.000000265 -0.000000504 0.000003377 12 1 -0.000000345 -0.000000363 -0.000000817 13 1 -0.000008147 0.000006225 0.000009758 14 1 -0.000008152 -0.000006224 0.000009755 15 16 -0.000007342 -0.000000009 -0.000147034 16 8 -0.000031633 0.000000004 0.000070815 17 8 0.000039934 0.000000001 0.000071309 18 1 0.000008934 0.000005577 0.000007066 19 1 0.000008935 -0.000005573 0.000007065 ------------------------------------------------------------------- Cartesian Forces: Max 0.000147034 RMS 0.000024955 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000081305 RMS 0.000011121 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= -5.19D-07 DEPred=-3.23D-07 R= 1.60D+00 Trust test= 1.60D+00 RLast= 5.90D-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 0.02132 0.02135 0.02616 Eigenvalues --- 0.03176 0.03838 0.05812 0.05988 0.06327 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 0.27387 0.27463 0.30561 0.32145 Eigenvalues --- 0.32602 0.32617 0.32630 0.33081 0.34878 Eigenvalues --- 0.34879 0.34996 0.34996 0.38726 0.41783 Eigenvalues --- 0.44110 0.45689 0.46113 0.46656 0.92315 Eigenvalues --- 0.97544 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.63448667D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.18748 -0.20159 -0.00443 0.03178 -0.01325 Iteration 1 RMS(Cart)= 0.00008328 RMS(Int)= 0.00000119 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000119 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 0.00000 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 2.09741 0.00001 0.00007 0.00000 0.00007 2.09748 R14 3.36279 0.00000 0.00000 -0.00001 0.00000 3.36278 R15 2.09752 -0.00001 -0.00009 0.00002 -0.00007 2.09745 R16 2.09741 0.00001 0.00007 0.00000 0.00007 2.09748 R17 3.36279 0.00000 0.00000 -0.00001 0.00000 3.36278 R18 2.09752 -0.00001 -0.00009 0.00002 -0.00007 2.09745 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 1.94725 0.00000 -0.00001 0.00005 0.00004 1.94729 A20 1.83707 0.00000 0.00001 -0.00001 0.00000 1.83707 A21 1.94739 0.00000 0.00000 -0.00005 -0.00004 1.94735 A22 1.95951 0.00000 -0.00008 -0.00002 -0.00010 1.95941 A23 1.81674 0.00000 0.00000 0.00000 0.00000 1.81674 A24 1.95928 0.00000 0.00007 0.00002 0.00010 1.95938 A25 1.94725 0.00000 -0.00001 0.00005 0.00004 1.94729 A26 1.83707 0.00000 0.00001 -0.00001 0.00000 1.83707 A27 1.94739 0.00000 0.00000 -0.00005 -0.00004 1.94735 A28 1.95951 0.00000 -0.00008 -0.00002 -0.00010 1.95941 A29 1.81674 0.00000 0.00000 0.00000 0.00000 1.81674 A30 1.95928 0.00000 0.00007 0.00002 0.00010 1.95938 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 2.12966 0.00000 0.00000 -0.00006 -0.00006 2.12960 D10 -0.00002 0.00000 0.00010 -0.00006 0.00004 0.00001 D11 -2.12951 0.00000 0.00000 -0.00006 -0.00006 -2.12957 D12 -1.01187 0.00000 -0.00011 0.00002 -0.00009 -1.01196 D13 -3.14156 0.00000 -0.00002 0.00002 0.00001 -3.14155 D14 1.01214 0.00000 -0.00011 0.00003 -0.00009 1.01205 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 -2.12966 0.00000 0.00000 0.00006 0.00006 -2.12960 D20 0.00002 0.00000 -0.00010 0.00006 -0.00004 -0.00001 D21 2.12951 0.00000 0.00000 0.00006 0.00006 2.12957 D22 1.01187 0.00000 0.00011 -0.00002 0.00009 1.01196 D23 3.14156 0.00000 0.00002 -0.00002 -0.00001 3.14155 D24 -1.01214 0.00000 0.00011 -0.00003 0.00009 -1.01205 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 -3.14154 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 -0.00014 0.00008 -0.00005 -0.00002 D38 1.99206 0.00000 -0.00019 0.00004 -0.00015 1.99191 D39 -1.99171 0.00000 -0.00018 0.00001 -0.00017 -1.99187 D40 -2.12169 0.00000 -0.00008 0.00004 -0.00004 -2.12174 D41 -0.12967 0.00000 -0.00013 -0.00001 -0.00014 -0.12981 D42 2.16975 0.00000 -0.00013 -0.00003 -0.00016 2.16959 D43 2.12180 0.00000 -0.00008 0.00004 -0.00005 2.12175 D44 -2.16936 0.00000 -0.00013 -0.00001 -0.00014 -2.16951 D45 0.13006 0.00000 -0.00013 -0.00004 -0.00016 0.12990 D46 -0.00003 0.00000 0.00014 -0.00008 0.00005 0.00002 D47 -1.99206 0.00000 0.00019 -0.00004 0.00015 -1.99191 D48 1.99171 0.00000 0.00018 -0.00001 0.00017 1.99187 D49 2.12169 0.00000 0.00008 -0.00004 0.00004 2.12174 D50 0.12967 0.00000 0.00013 0.00001 0.00014 0.12981 D51 -2.16975 0.00000 0.00013 0.00003 0.00016 -2.16959 D52 -2.12180 0.00000 0.00008 -0.00004 0.00005 -2.12175 D53 2.16936 0.00000 0.00013 0.00001 0.00014 2.16951 D54 -0.13006 0.00000 0.00013 0.00004 0.00016 -0.12990 Item Value Threshold Converged? Maximum Force 0.000081 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000320 0.001800 YES RMS Displacement 0.000083 0.001200 YES Predicted change in Energy=-1.430945D-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) 1.1099 -DE/DX = 0.0 ! ! R14 R(7,15) 1.7795 -DE/DX = 0.0 ! ! R15 R(7,19) 1.11 -DE/DX = 0.0 ! ! R16 R(8,14) 1.1099 -DE/DX = 0.0 ! ! R17 R(8,15) 1.7795 -DE/DX = 0.0 ! ! R18 R(8,18) 1.11 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4463 -DE/DX = 0.0001 ! ! R20 R(15,17) 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) 111.5692 -DE/DX = 0.0 ! ! A20 A(1,7,15) 105.2566 -DE/DX = 0.0 ! ! A21 A(1,7,19) 111.577 -DE/DX = 0.0 ! ! A22 A(13,7,15) 112.2717 -DE/DX = 0.0 ! ! A23 A(13,7,19) 104.0913 -DE/DX = 0.0 ! ! A24 A(15,7,19) 112.2587 -DE/DX = 0.0 ! ! A25 A(2,8,14) 111.5692 -DE/DX = 0.0 ! ! A26 A(2,8,15) 105.2566 -DE/DX = 0.0 ! ! A27 A(2,8,18) 111.577 -DE/DX = 0.0 ! ! A28 A(14,8,15) 112.2717 -DE/DX = 0.0 ! ! A29 A(14,8,18) 104.0913 -DE/DX = 0.0 ! ! A30 A(15,8,18) 112.2587 -DE/DX = 0.0 ! ! A31 A(7,15,8) 98.6392 -DE/DX = 0.0 ! ! A32 A(7,15,16) 109.364 -DE/DX = 0.0 ! ! A33 A(7,15,17) 109.3527 -DE/DX = 0.0 ! ! A34 A(8,15,16) 109.364 -DE/DX = 0.0 ! ! A35 A(8,15,17) 109.3527 -DE/DX = 0.0 ! ! A36 A(16,15,17) 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) 122.0207 -DE/DX = 0.0 ! ! D10 D(2,1,7,15) -0.0014 -DE/DX = 0.0 ! ! D11 D(2,1,7,19) -122.0121 -DE/DX = 0.0 ! ! D12 D(6,1,7,13) -57.976 -DE/DX = 0.0 ! ! D13 D(6,1,7,15) -179.9981 -DE/DX = 0.0 ! ! D14 D(6,1,7,19) 57.9912 -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) -122.0207 -DE/DX = 0.0 ! ! D20 D(1,2,8,15) 0.0014 -DE/DX = 0.0 ! ! D21 D(1,2,8,18) 122.0121 -DE/DX = 0.0 ! ! D22 D(3,2,8,14) 57.976 -DE/DX = 0.0 ! ! D23 D(3,2,8,15) 179.9981 -DE/DX = 0.0 ! ! D24 D(3,2,8,18) -57.9912 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) 0.0012 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) 180.0057 -DE/DX = 0.0 ! ! D27 D(9,3,4,5) 180.0013 -DE/DX = 0.0 ! ! D28 D(9,3,4,10) 0.0058 -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) -180.0057 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) -0.0058 -DE/DX = 0.0 ! ! D37 D(1,7,15,8) 0.002 -DE/DX = 0.0 ! ! D38 D(1,7,15,16) 114.1365 -DE/DX = 0.0 ! ! D39 D(1,7,15,17) -114.1163 -DE/DX = 0.0 ! ! D40 D(13,7,15,8) -121.5641 -DE/DX = 0.0 ! ! D41 D(13,7,15,16) -7.4295 -DE/DX = 0.0 ! ! D42 D(13,7,15,17) 124.3176 -DE/DX = 0.0 ! ! D43 D(19,7,15,8) 121.5701 -DE/DX = 0.0 ! ! D44 D(19,7,15,16) -124.2954 -DE/DX = 0.0 ! ! D45 D(19,7,15,17) 7.4518 -DE/DX = 0.0 ! ! D46 D(2,8,15,7) -0.002 -DE/DX = 0.0 ! ! D47 D(2,8,15,16) -114.1365 -DE/DX = 0.0 ! ! D48 D(2,8,15,17) 114.1163 -DE/DX = 0.0 ! ! D49 D(14,8,15,7) 121.5641 -DE/DX = 0.0 ! ! D50 D(14,8,15,16) 7.4295 -DE/DX = 0.0 ! ! D51 D(14,8,15,17) -124.3176 -DE/DX = 0.0 ! ! D52 D(18,8,15,7) -121.5701 -DE/DX = 0.0 ! ! D53 D(18,8,15,16) 124.2954 -DE/DX = 0.0 ! ! D54 D(18,8,15,17) -7.4518 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.745113 0.709587 -0.082241 2 6 0 0.745105 -0.709601 -0.082193 3 6 0 1.946289 -1.408985 -0.177380 4 6 0 3.151210 -0.697922 -0.272936 5 6 0 3.151219 0.697865 -0.272983 6 6 0 1.946306 1.408949 -0.177476 7 6 0 -0.596872 1.349509 0.024185 8 6 0 -0.596889 -1.349500 0.024276 9 1 0 1.951601 -2.497400 -0.177743 10 1 0 4.091774 -1.242537 -0.347565 11 1 0 4.091789 1.242464 -0.347649 12 1 0 1.951631 2.497364 -0.177913 13 1 0 -0.660807 2.018998 0.907125 14 1 0 -0.660832 -2.018928 0.907262 15 16 0 -1.753207 0.000014 0.115908 16 8 0 -2.388194 0.000062 1.415408 17 8 0 -2.584750 -0.000021 -1.067738 18 1 0 -0.799437 -2.018936 -0.837605 19 1 0 -0.799413 2.018888 -0.837742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419188 0.000000 3 C 2.437257 1.393213 0.000000 4 C 2.794056 2.413683 1.402347 0.000000 5 C 2.413683 2.794056 2.428953 1.395786 0.000000 6 C 1.393213 2.437257 2.817934 2.428953 1.402347 7 C 1.490554 2.460113 3.757338 4.281165 3.815906 8 C 2.460113 1.490554 2.551853 3.815906 4.281165 9 H 3.427754 2.158932 1.088428 2.164774 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 3.427754 3.906352 3.414362 2.164774 13 H 2.161022 3.224995 4.441190 4.827595 4.203521 14 H 3.224995 2.161022 2.888868 4.203521 4.827595 15 S 2.604680 2.604680 3.969580 4.969067 4.969067 16 O 3.544572 3.544572 4.828056 5.832897 5.832897 17 O 3.544395 3.544395 4.827860 5.832668 5.832668 18 H 3.225065 2.161160 2.889109 4.203754 4.827783 19 H 2.161160 3.225065 4.441314 4.827783 4.203754 6 7 8 9 10 6 C 0.000000 7 C 2.551853 0.000000 8 C 3.757338 2.699010 0.000000 9 H 3.906352 4.618896 2.802371 0.000000 10 H 3.415017 5.370317 4.704601 2.486737 0.000000 11 H 2.158651 4.704601 5.370317 4.312291 2.485001 12 H 1.088428 2.802371 4.618896 4.994763 4.312291 13 H 2.888868 1.109904 3.482856 5.329115 5.899058 14 H 4.441190 3.482856 1.109904 2.868968 4.976408 15 S 3.969580 1.779511 1.779511 4.477601 5.993542 16 O 4.828056 2.639193 2.639193 5.254452 6.829503 17 O 4.827860 2.639163 2.639163 5.254282 6.829237 18 H 4.441314 3.482834 1.109959 2.869243 4.976634 19 H 2.889109 1.109959 3.482834 5.329215 5.899227 11 12 13 14 15 11 H 0.000000 12 H 2.486737 0.000000 13 H 4.976408 2.868968 0.000000 14 H 5.899058 5.329115 4.037926 0.000000 15 S 5.993542 4.477601 2.428097 2.428097 0.000000 16 O 6.829503 5.254452 2.705239 2.705239 1.446343 17 O 6.829237 5.254282 3.417320 3.417320 1.446541 18 H 5.899227 5.329215 4.400933 1.750364 2.427967 19 H 4.976634 2.869243 1.750364 4.400933 2.427967 16 17 18 19 16 O 0.000000 17 O 2.490913 0.000000 18 H 3.417099 2.704870 0.000000 19 H 3.417099 2.704870 4.037824 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.698654 -0.709594 0.000000 2 6 0 -0.698654 0.709594 0.000000 3 6 0 -1.903610 1.408967 0.000013 4 6 0 -3.112308 0.697893 0.000001 5 6 0 -3.112308 -0.697893 0.000001 6 6 0 -1.903610 -1.408967 0.000013 7 6 0 0.647551 -1.349505 0.000062 8 6 0 0.647551 1.349505 0.000062 9 1 0 -1.908944 2.497382 0.000035 10 1 0 -4.055833 1.242500 -0.000083 11 1 0 -4.055833 -1.242500 -0.000083 12 1 0 -1.908944 -2.497382 0.000035 13 1 0 0.781067 -2.018963 0.875210 14 1 0 0.781067 2.018963 0.875210 15 16 0 1.807506 0.000000 0.000072 16 8 0 2.543202 0.000000 1.245327 17 8 0 2.542909 0.000000 -1.245586 18 1 0 0.781348 2.018912 -0.875153 19 1 0 0.781348 -2.018912 -0.875153 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5275183 0.6758337 0.5999857 ********************************************************************** 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 0.06148 -0.09871 -0.00071 -0.17684 0.02740 3 1PY 0.04082 0.06813 -0.00014 -0.04605 0.20382 4 1PZ 0.00001 0.00000 0.01281 -0.00005 -0.00001 5 2 C 1S 0.19731 0.37296 -0.00066 -0.23068 0.28944 6 1PX 0.06148 -0.09871 -0.00071 -0.17684 -0.02740 7 1PY -0.04082 -0.06813 0.00014 0.04605 0.20382 8 1PZ 0.00001 0.00000 0.01281 -0.00005 0.00001 9 3 C 1S 0.06679 0.33436 0.00061 0.13764 0.38405 10 1PX 0.03216 0.01606 -0.00049 -0.14982 0.05676 11 1PY -0.02940 -0.13000 -0.00022 -0.04886 -0.00718 12 1PZ 0.00000 0.00000 0.00267 -0.00001 0.00000 13 4 C 1S 0.03570 0.31604 0.00130 0.35826 0.15496 14 1PX 0.02234 0.11103 0.00015 0.02775 0.07835 15 1PY -0.00805 -0.06032 -0.00027 -0.07518 0.11341 16 1PZ 0.00000 0.00000 0.00056 0.00000 0.00000 17 5 C 1S 0.03570 0.31604 0.00130 0.35826 -0.15496 18 1PX 0.02234 0.11103 0.00015 0.02775 -0.07835 19 1PY 0.00805 0.06032 0.00027 0.07518 0.11341 20 1PZ 0.00000 0.00000 0.00056 0.00000 0.00000 21 6 C 1S 0.06679 0.33436 0.00061 0.13764 -0.38405 22 1PX 0.03216 0.01606 -0.00049 -0.14982 -0.05676 23 1PY 0.02940 0.13000 0.00022 0.04886 -0.00718 24 1PZ 0.00000 0.00000 0.00267 -0.00001 0.00000 25 7 C 1S 0.24859 0.08742 -0.00108 -0.28034 -0.30510 26 1PX 0.03784 -0.09860 0.00015 0.07437 0.07720 27 1PY 0.10562 0.02277 -0.00028 -0.06471 0.02097 28 1PZ 0.00002 -0.00002 0.05006 -0.00018 0.00000 29 8 C 1S 0.24859 0.08742 -0.00108 -0.28034 0.30510 30 1PX 0.03784 -0.09860 0.00015 0.07437 -0.07720 31 1PY -0.10562 -0.02277 0.00028 0.06471 0.02097 32 1PZ 0.00002 -0.00002 0.05006 -0.00018 0.00000 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 0.08550 0.02940 0.02068 -0.09927 -0.13856 38 14 H 1S 0.08550 0.02940 0.02068 -0.09927 0.13856 39 15 S 1S 0.62022 -0.17516 -0.00024 0.05211 0.00000 40 1PX 0.05321 -0.13033 0.00089 0.25446 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.12056 42 1PZ 0.00023 -0.00021 0.45512 -0.00156 0.00000 43 1D 0 0.04020 -0.02980 0.00013 0.04991 0.00000 44 1D+1 0.00008 -0.00006 0.09997 -0.00032 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.01767 -0.00610 0.00005 0.01160 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 -0.01982 48 16 O 1S 0.32688 -0.17564 0.58782 0.24795 0.00000 49 1PX -0.12048 0.03563 -0.13606 -0.01033 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.02789 51 1PZ -0.20529 0.09359 -0.15686 -0.09912 0.00000 52 17 O 1S 0.32630 -0.17509 -0.58656 0.25196 0.00000 53 1PX -0.12026 0.03547 0.13609 -0.01123 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.02788 55 1PZ 0.20512 -0.09343 -0.15655 0.10016 0.00000 56 18 H 1S 0.08549 0.02940 -0.02145 -0.09911 0.13854 57 19 H 1S 0.08549 0.02940 -0.02145 -0.09911 -0.13854 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 0.17187 0.19152 0.07531 0.09794 -0.11082 3 1PY -0.03516 -0.05678 0.31934 0.15748 0.09852 4 1PZ 0.00001 0.00001 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0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 1PY 1.23314 32 1PZ 0.00000 1.25915 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 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 12 H 1S 0.84247 37 13 H 1S 0.00000 0.77289 38 14 H 1S 0.00000 0.00000 0.77289 39 15 S 1S 0.00000 0.00000 0.00000 1.21566 40 1PX 0.00000 0.00000 0.00000 0.00000 0.65772 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PY 0.67442 42 1PZ 0.00000 0.63878 43 1D 0 0.00000 0.00000 0.12834 44 1D+1 0.00000 0.00000 0.00000 0.09426 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.05866 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1D+2 0.01415 47 1D-2 0.00000 0.07360 48 16 O 1S 0.00000 0.00000 1.87841 49 1PX 0.00000 0.00000 0.00000 1.72633 50 1PY 0.00000 0.00000 0.00000 0.00000 1.83948 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PZ 1.47989 52 17 O 1S 0.00000 1.87850 53 1PX 0.00000 0.00000 1.72651 54 1PY 0.00000 0.00000 0.00000 1.83956 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.47969 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.77286 57 19 H 1S 0.00000 0.77286 Gross orbital populations: 1 1 1 C 1S 1.08286 2 1PX 0.92099 3 1PY 0.94869 4 1PZ 1.00443 5 2 C 1S 1.08286 6 1PX 0.92099 7 1PY 0.94869 8 1PZ 1.00443 9 3 C 1S 1.10634 10 1PX 0.97272 11 1PY 1.07362 12 1PZ 1.01697 13 4 C 1S 1.10575 14 1PX 1.03959 15 1PY 0.99563 16 1PZ 0.99624 17 5 C 1S 1.10575 18 1PX 1.03959 19 1PY 0.99563 20 1PZ 0.99624 21 6 C 1S 1.10634 22 1PX 0.97272 23 1PY 1.07362 24 1PZ 1.01697 25 7 C 1S 1.14666 26 1PX 1.15816 27 1PY 1.23314 28 1PZ 1.25915 29 8 C 1S 1.14666 30 1PX 1.15816 31 1PY 1.23314 32 1PZ 1.25915 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 0.77289 38 14 H 1S 0.77289 39 15 S 1S 1.21566 40 1PX 0.65772 41 1PY 0.67442 42 1PZ 0.63878 43 1D 0 0.12834 44 1D+1 0.09426 45 1D-1 0.05866 46 1D+2 0.01415 47 1D-2 0.07360 48 16 O 1S 1.87841 49 1PX 1.72633 50 1PY 1.83948 51 1PZ 1.47989 52 17 O 1S 1.87850 53 1PX 1.72651 54 1PY 1.83956 55 1PZ 1.47969 56 18 H 1S 0.77286 57 19 H 1S 0.77286 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 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 0.772888 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.772888 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 3.555580 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.924114 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.924260 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.772861 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 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 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.772861 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 0.227112 14 H 0.227112 15 S 2.444420 16 O -0.924114 17 O -0.924260 18 H 0.227139 19 H 0.227139 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 15 S 2.444420 16 O -0.924114 17 O -0.924260 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5822 Y= 0.0000 Z= 0.0021 Tot= 5.5822 N-N= 3.409535770922D+02 E-N=-6.097491651416D+02 KE=-3.445633012576D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.177931 -1.007988 2 O -1.119349 -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 -0.645347 -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=-3.445633012576D+01 1|1| IMPERIAL COLLEGE-CHWS-281|FOpt|RPM6|ZDO|C8H8O2S1|ST4215|19-Oct-20 17|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=ful l gfprint||Title Card Required||0,1|C,0.7451131415,0.7095865175,-0.082 2407281|C,0.7451045354,-0.7096013201,-0.0821925628|C,1.946289006,-1.40 89848881,-0.1773799684|C,3.1512103406,-0.6979216371,-0.2729360078|C,3. 1512188043,0.6978646698,-0.2729833867|C,1.9463060696,1.408949022,-0.17 74756339|C,-0.5968722798,1.3495091943,0.024184766|C,-0.5968886296,-1.3 495004754,0.0242763566|H,1.9516012296,-2.4973996667,-0.177743072|H,4.0 917743256,-1.2425371439,-0.3475645786|H,4.091789381,1.2424636944,-0.34 76489705|H,1.9516314608,2.4973637097,-0.1779125941|H,-0.6608071999,2.0 189978071,0.9071250117|H,-0.6608316144,-2.0189283485,0.9072620857|S,-1 .7532068885,0.0000144836,0.1159079081|O,-2.3881936259,0.000062405,1.41 54079207|O,-2.5847500551,-0.0000206412,-1.0677375241|H,-0.7994372381,- 2.0189358126,-0.8376049813|H,-0.7994127631,2.0188884391,-0.8377420405| |Version=EM64W-G09RevD.01|State=1-A|HF=-0.1016452|RMSD=4.173e-009|RMSF =2.496e-005|Dipole=2.1893932,-0.0000191,-0.1727494|PG=C01 [X(C8H8O2S1) ]||@ I take a simple view of life: keep your eyes open and get on with it. -- Laurence Olivier Job cpu time: 0 days 0 hours 2 minutes 20.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 19 21:57:17 2017. 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: "H:\Computational lab\Y3 Transition States\chel_pdt_optfreq_PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.7451131415,0.7095865175,-0.0822407281 C,0,0.7451045354,-0.7096013201,-0.0821925628 C,0,1.946289006,-1.4089848881,-0.1773799684 C,0,3.1512103406,-0.6979216371,-0.2729360078 C,0,3.1512188043,0.6978646698,-0.2729833867 C,0,1.9463060696,1.408949022,-0.1774756339 C,0,-0.5968722798,1.3495091943,0.024184766 C,0,-0.5968886296,-1.3495004754,0.0242763566 H,0,1.9516012296,-2.4973996667,-0.177743072 H,0,4.0917743256,-1.2425371439,-0.3475645786 H,0,4.091789381,1.2424636944,-0.3476489705 H,0,1.9516314608,2.4973637097,-0.1779125941 H,0,-0.6608071999,2.0189978071,0.9071250117 H,0,-0.6608316144,-2.0189283485,0.9072620857 S,0,-1.7532068885,0.0000144836,0.1159079081 O,0,-2.3881936259,0.000062405,1.4154079207 O,0,-2.5847500551,-0.0000206412,-1.0677375241 H,0,-0.7994372381,-2.0189358126,-0.8376049813 H,0,-0.7994127631,2.0188884391,-0.8377420405 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) 1.1099 calculate D2E/DX2 analytically ! ! R14 R(7,15) 1.7795 calculate D2E/DX2 analytically ! ! R15 R(7,19) 1.11 calculate D2E/DX2 analytically ! ! R16 R(8,14) 1.1099 calculate D2E/DX2 analytically ! ! R17 R(8,15) 1.7795 calculate D2E/DX2 analytically ! ! R18 R(8,18) 1.11 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4463 calculate D2E/DX2 analytically ! ! R20 R(15,17) 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) 111.5692 calculate D2E/DX2 analytically ! ! A20 A(1,7,15) 105.2566 calculate D2E/DX2 analytically ! ! A21 A(1,7,19) 111.577 calculate D2E/DX2 analytically ! ! A22 A(13,7,15) 112.2717 calculate D2E/DX2 analytically ! ! A23 A(13,7,19) 104.0913 calculate D2E/DX2 analytically ! ! A24 A(15,7,19) 112.2587 calculate D2E/DX2 analytically ! ! A25 A(2,8,14) 111.5692 calculate D2E/DX2 analytically ! ! A26 A(2,8,15) 105.2566 calculate D2E/DX2 analytically ! ! A27 A(2,8,18) 111.577 calculate D2E/DX2 analytically ! ! A28 A(14,8,15) 112.2717 calculate D2E/DX2 analytically ! ! A29 A(14,8,18) 104.0913 calculate D2E/DX2 analytically ! ! A30 A(15,8,18) 112.2587 calculate D2E/DX2 analytically ! ! A31 A(7,15,8) 98.6392 calculate D2E/DX2 analytically ! ! A32 A(7,15,16) 109.364 calculate D2E/DX2 analytically ! ! A33 A(7,15,17) 109.3527 calculate D2E/DX2 analytically ! ! A34 A(8,15,16) 109.364 calculate D2E/DX2 analytically ! ! A35 A(8,15,17) 109.3527 calculate D2E/DX2 analytically ! ! A36 A(16,15,17) 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) 122.0207 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,15) -0.0014 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,19) -122.0121 calculate D2E/DX2 analytically ! ! D12 D(6,1,7,13) -57.976 calculate D2E/DX2 analytically ! ! D13 D(6,1,7,15) -179.9981 calculate D2E/DX2 analytically ! ! D14 D(6,1,7,19) 57.9912 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) -122.0207 calculate D2E/DX2 analytically ! ! D20 D(1,2,8,15) 0.0014 calculate D2E/DX2 analytically ! ! D21 D(1,2,8,18) 122.0121 calculate D2E/DX2 analytically ! ! D22 D(3,2,8,14) 57.976 calculate D2E/DX2 analytically ! ! D23 D(3,2,8,15) 179.9981 calculate D2E/DX2 analytically ! ! D24 D(3,2,8,18) -57.9912 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) 0.0012 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,10) -179.9943 calculate D2E/DX2 analytically ! ! D27 D(9,3,4,5) -179.9987 calculate D2E/DX2 analytically ! ! D28 D(9,3,4,10) 0.0058 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) 179.9943 calculate D2E/DX2 analytically ! ! D36 D(11,5,6,12) -0.0058 calculate D2E/DX2 analytically ! ! D37 D(1,7,15,8) 0.002 calculate D2E/DX2 analytically ! ! D38 D(1,7,15,16) 114.1365 calculate D2E/DX2 analytically ! ! D39 D(1,7,15,17) -114.1163 calculate D2E/DX2 analytically ! ! D40 D(13,7,15,8) -121.5641 calculate D2E/DX2 analytically ! ! D41 D(13,7,15,16) -7.4295 calculate D2E/DX2 analytically ! ! D42 D(13,7,15,17) 124.3176 calculate D2E/DX2 analytically ! ! D43 D(19,7,15,8) 121.5701 calculate D2E/DX2 analytically ! ! D44 D(19,7,15,16) -124.2954 calculate D2E/DX2 analytically ! ! D45 D(19,7,15,17) 7.4518 calculate D2E/DX2 analytically ! ! D46 D(2,8,15,7) -0.002 calculate D2E/DX2 analytically ! ! D47 D(2,8,15,16) -114.1366 calculate D2E/DX2 analytically ! ! D48 D(2,8,15,17) 114.1163 calculate D2E/DX2 analytically ! ! D49 D(14,8,15,7) 121.5641 calculate D2E/DX2 analytically ! ! D50 D(14,8,15,16) 7.4295 calculate D2E/DX2 analytically ! ! D51 D(14,8,15,17) -124.3176 calculate D2E/DX2 analytically ! ! D52 D(18,8,15,7) -121.5701 calculate D2E/DX2 analytically ! ! D53 D(18,8,15,16) 124.2954 calculate D2E/DX2 analytically ! ! D54 D(18,8,15,17) -7.4518 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 0.745113 0.709587 -0.082241 2 6 0 0.745105 -0.709601 -0.082193 3 6 0 1.946289 -1.408985 -0.177380 4 6 0 3.151210 -0.697922 -0.272936 5 6 0 3.151219 0.697865 -0.272983 6 6 0 1.946306 1.408949 -0.177476 7 6 0 -0.596872 1.349509 0.024185 8 6 0 -0.596889 -1.349500 0.024276 9 1 0 1.951601 -2.497400 -0.177743 10 1 0 4.091774 -1.242537 -0.347565 11 1 0 4.091789 1.242464 -0.347649 12 1 0 1.951631 2.497364 -0.177913 13 1 0 -0.660807 2.018998 0.907125 14 1 0 -0.660832 -2.018928 0.907262 15 16 0 -1.753207 0.000014 0.115908 16 8 0 -2.388194 0.000062 1.415408 17 8 0 -2.584750 -0.000021 -1.067738 18 1 0 -0.799437 -2.018936 -0.837605 19 1 0 -0.799413 2.018888 -0.837742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419188 0.000000 3 C 2.437257 1.393213 0.000000 4 C 2.794056 2.413683 1.402347 0.000000 5 C 2.413683 2.794056 2.428953 1.395786 0.000000 6 C 1.393213 2.437257 2.817934 2.428953 1.402347 7 C 1.490554 2.460113 3.757338 4.281165 3.815906 8 C 2.460113 1.490554 2.551853 3.815906 4.281165 9 H 3.427754 2.158932 1.088428 2.164774 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 3.427754 3.906352 3.414362 2.164774 13 H 2.161022 3.224995 4.441190 4.827595 4.203521 14 H 3.224995 2.161022 2.888868 4.203521 4.827595 15 S 2.604680 2.604680 3.969580 4.969067 4.969067 16 O 3.544572 3.544572 4.828056 5.832897 5.832897 17 O 3.544395 3.544395 4.827860 5.832668 5.832668 18 H 3.225065 2.161160 2.889109 4.203754 4.827783 19 H 2.161160 3.225065 4.441314 4.827783 4.203754 6 7 8 9 10 6 C 0.000000 7 C 2.551853 0.000000 8 C 3.757338 2.699010 0.000000 9 H 3.906352 4.618896 2.802371 0.000000 10 H 3.415017 5.370317 4.704601 2.486737 0.000000 11 H 2.158651 4.704601 5.370317 4.312291 2.485001 12 H 1.088428 2.802371 4.618896 4.994763 4.312291 13 H 2.888868 1.109904 3.482856 5.329115 5.899058 14 H 4.441190 3.482856 1.109904 2.868968 4.976408 15 S 3.969580 1.779511 1.779511 4.477601 5.993542 16 O 4.828056 2.639193 2.639193 5.254452 6.829503 17 O 4.827860 2.639163 2.639163 5.254282 6.829237 18 H 4.441314 3.482834 1.109959 2.869243 4.976634 19 H 2.889109 1.109959 3.482834 5.329215 5.899227 11 12 13 14 15 11 H 0.000000 12 H 2.486737 0.000000 13 H 4.976408 2.868968 0.000000 14 H 5.899058 5.329115 4.037926 0.000000 15 S 5.993542 4.477601 2.428097 2.428097 0.000000 16 O 6.829503 5.254452 2.705239 2.705239 1.446343 17 O 6.829237 5.254282 3.417320 3.417320 1.446541 18 H 5.899227 5.329215 4.400933 1.750364 2.427967 19 H 4.976634 2.869243 1.750364 4.400933 2.427967 16 17 18 19 16 O 0.000000 17 O 2.490913 0.000000 18 H 3.417099 2.704870 0.000000 19 H 3.417099 2.704870 4.037824 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.698654 -0.709594 0.000000 2 6 0 -0.698654 0.709594 0.000000 3 6 0 -1.903610 1.408967 0.000013 4 6 0 -3.112308 0.697893 0.000001 5 6 0 -3.112308 -0.697893 0.000001 6 6 0 -1.903610 -1.408967 0.000013 7 6 0 0.647551 -1.349505 0.000062 8 6 0 0.647551 1.349505 0.000062 9 1 0 -1.908944 2.497382 0.000035 10 1 0 -4.055833 1.242500 -0.000083 11 1 0 -4.055833 -1.242500 -0.000083 12 1 0 -1.908944 -2.497382 0.000035 13 1 0 0.781067 -2.018963 0.875210 14 1 0 0.781067 2.018963 0.875210 15 16 0 1.807506 0.000000 0.000072 16 8 0 2.543202 0.000000 1.245327 17 8 0 2.542909 0.000000 -1.245586 18 1 0 0.781348 2.018912 -0.875153 19 1 0 0.781348 -2.018912 -0.875153 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5275183 0.6758337 0.5999857 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.320264115988 -1.340938188027 0.000000932221 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -1.320264136985 1.340938157706 0.000000900146 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 -3.597301397661 2.662561674698 0.000024825531 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 -5.881409991961 1.318826913675 0.000001301968 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -5.881409971579 -1.318826947814 0.000001318593 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 -3.597301313791 -2.662561679100 0.000024831363 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 1.223693531816 -2.550194568580 0.000116688300 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 1.223693457636 2.550194540094 0.000116611005 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 -3.607380841456 4.719367439686 0.000065500979 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 -7.664413421614 2.347985490069 -0.000156731860 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 -7.664413366581 -2.347985537071 -0.000156780364 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 -3.607380659789 -4.719367445740 0.000065592574 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 1.476003542784 -3.815287313746 1.653907895879 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 1.476003352318 3.815287269830 1.653907876198 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S15 Shell 15 SPD 6 bf 39 - 47 3.415690734900 0.000000000000 0.000135373457 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O16 Shell 16 SP 6 bf 48 - 51 4.805954831275 0.000000102163 2.353326071885 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O17 Shell 17 SP 6 bf 52 - 55 4.805400742837 -0.000000023054 -2.353816589668 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 1.476534298473 3.815191017184 -1.653799845583 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 1.476534375643 -3.815190995811 -1.653799795641 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9535770922 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\chel_pdt_optfreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101645178977 A.U. after 2 cycles NFock= 1 Conv=0.69D-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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.38D-01 Max=3.88D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=4.49D-02 Max=4.75D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=7.58D-03 Max=7.00D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=1.77D-03 Max=1.59D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=5.88D-04 Max=4.66D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=1.53D-04 Max=1.32D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 56 RMS=2.83D-05 Max=3.40D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 48 RMS=7.01D-06 Max=7.12D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 26 RMS=1.09D-06 Max=8.01D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 10 RMS=1.41D-07 Max=9.80D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.82D-08 Max=1.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.42D-09 Max=1.64D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 81.58 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 0.06148 -0.09871 -0.00071 -0.17684 0.02740 3 1PY 0.04082 0.06813 -0.00014 -0.04605 0.20382 4 1PZ 0.00001 0.00000 0.01281 -0.00005 -0.00001 5 2 C 1S 0.19731 0.37296 -0.00066 -0.23068 0.28944 6 1PX 0.06148 -0.09871 -0.00071 -0.17684 -0.02740 7 1PY -0.04082 -0.06813 0.00014 0.04605 0.20382 8 1PZ 0.00001 0.00000 0.01281 -0.00005 0.00001 9 3 C 1S 0.06679 0.33436 0.00061 0.13764 0.38405 10 1PX 0.03216 0.01606 -0.00049 -0.14982 0.05676 11 1PY -0.02940 -0.13000 -0.00022 -0.04886 -0.00718 12 1PZ 0.00000 0.00000 0.00267 -0.00001 0.00000 13 4 C 1S 0.03570 0.31604 0.00130 0.35826 0.15496 14 1PX 0.02234 0.11103 0.00015 0.02775 0.07835 15 1PY -0.00805 -0.06032 -0.00027 -0.07518 0.11341 16 1PZ 0.00000 0.00000 0.00056 0.00000 0.00000 17 5 C 1S 0.03570 0.31604 0.00130 0.35826 -0.15496 18 1PX 0.02234 0.11103 0.00015 0.02775 -0.07835 19 1PY 0.00805 0.06032 0.00027 0.07518 0.11341 20 1PZ 0.00000 0.00000 0.00056 0.00000 0.00000 21 6 C 1S 0.06679 0.33436 0.00061 0.13764 -0.38405 22 1PX 0.03216 0.01606 -0.00049 -0.14982 -0.05676 23 1PY 0.02940 0.13000 0.00022 0.04886 -0.00718 24 1PZ 0.00000 0.00000 0.00267 -0.00001 0.00000 25 7 C 1S 0.24859 0.08742 -0.00108 -0.28034 -0.30510 26 1PX 0.03784 -0.09860 0.00015 0.07437 0.07720 27 1PY 0.10562 0.02277 -0.00028 -0.06471 0.02097 28 1PZ 0.00002 -0.00002 0.05006 -0.00018 0.00000 29 8 C 1S 0.24859 0.08742 -0.00108 -0.28034 0.30510 30 1PX 0.03784 -0.09860 0.00015 0.07437 -0.07720 31 1PY -0.10562 -0.02277 0.00028 0.06471 0.02097 32 1PZ 0.00002 -0.00002 0.05006 -0.00018 0.00000 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 0.08550 0.02940 0.02068 -0.09927 -0.13856 38 14 H 1S 0.08550 0.02940 0.02068 -0.09927 0.13856 39 15 S 1S 0.62022 -0.17516 -0.00024 0.05211 0.00000 40 1PX 0.05321 -0.13033 0.00089 0.25446 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.12056 42 1PZ 0.00023 -0.00021 0.45512 -0.00156 0.00000 43 1D 0 0.04020 -0.02980 0.00013 0.04991 0.00000 44 1D+1 0.00008 -0.00006 0.09997 -0.00032 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.01767 -0.00610 0.00005 0.01160 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 -0.01982 48 16 O 1S 0.32688 -0.17564 0.58782 0.24795 0.00000 49 1PX -0.12048 0.03563 -0.13606 -0.01033 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.02789 51 1PZ -0.20529 0.09359 -0.15686 -0.09912 0.00000 52 17 O 1S 0.32630 -0.17509 -0.58656 0.25196 0.00000 53 1PX -0.12026 0.03547 0.13609 -0.01123 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.02788 55 1PZ 0.20512 -0.09343 -0.15655 0.10016 0.00000 56 18 H 1S 0.08549 0.02940 -0.02145 -0.09911 0.13854 57 19 H 1S 0.08549 0.02940 -0.02145 -0.09911 -0.13854 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 0.17187 0.19152 0.07531 0.09794 -0.11082 3 1PY -0.03516 -0.05678 0.31934 0.15748 0.09852 4 1PZ 0.00001 0.00001 -0.00001 0.00000 -0.00001 5 2 C 1S -0.05263 -0.22495 0.20015 0.24559 -0.06336 6 1PX -0.17187 0.19152 0.07531 -0.09794 -0.11082 7 1PY -0.03516 0.05678 -0.31934 0.15748 -0.09852 8 1PZ -0.00001 0.00001 -0.00001 0.00000 -0.00001 9 3 C 1S 0.29562 -0.16074 -0.30736 0.07734 0.08780 10 1PX -0.13202 -0.17529 0.02059 0.32334 -0.06184 11 1PY -0.00996 0.02236 -0.18922 -0.00583 -0.02923 12 1PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 13 4 C 1S 0.24115 0.32270 0.09273 -0.28161 -0.06362 14 1PX 0.06918 -0.14486 -0.11907 0.05310 0.14104 15 1PY 0.16977 -0.12247 -0.19274 -0.18931 0.07427 16 1PZ 0.00000 -0.00001 0.00000 0.00001 0.00000 17 5 C 1S -0.24115 0.32270 0.09273 0.28161 -0.06362 18 1PX -0.06918 -0.14486 -0.11907 -0.05310 0.14104 19 1PY 0.16977 0.12247 0.19274 -0.18931 -0.07427 20 1PZ 0.00000 -0.00001 0.00000 -0.00001 0.00000 21 6 C 1S -0.29562 -0.16074 -0.30736 -0.07734 0.08780 22 1PX 0.13202 -0.17529 0.02059 -0.32334 -0.06184 23 1PY -0.00996 -0.02236 0.18922 -0.00583 0.02923 24 1PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 25 7 C 1S 0.38425 0.24470 -0.16189 0.17555 -0.14976 26 1PX 0.02044 0.09926 -0.06434 0.20999 0.18813 27 1PY -0.02815 0.01702 0.16500 -0.04846 0.22168 28 1PZ 0.00000 0.00002 -0.00002 0.00000 -0.00001 29 8 C 1S -0.38425 0.24470 -0.16189 -0.17555 -0.14976 30 1PX -0.02044 0.09926 -0.06434 -0.20999 0.18813 31 1PY -0.02815 -0.01702 -0.16500 -0.04846 -0.22168 32 1PZ 0.00000 0.00002 -0.00002 0.00000 -0.00001 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 0.17970 0.10675 -0.13436 0.11077 -0.13515 38 14 H 1S -0.17969 0.10675 -0.13436 -0.11077 -0.13515 39 15 S 1S 0.00000 0.12757 -0.02473 0.00000 0.39206 40 1PX 0.00000 -0.20992 0.00847 0.00000 -0.12891 41 1PY -0.20758 0.00000 0.00000 -0.21007 0.00000 42 1PZ 0.00000 0.00009 -0.00001 0.00000 0.00002 43 1D 0 0.00000 -0.04122 0.00724 0.00000 -0.01806 44 1D+1 0.00000 0.00000 0.00000 0.00000 -0.00001 45 1D-1 0.00000 0.00000 0.00000 -0.00001 0.00000 46 1D+2 0.00000 -0.02025 0.01689 0.00000 -0.00974 47 1D-2 0.03248 0.00000 0.00000 0.02235 0.00000 48 16 O 1S 0.00000 -0.22323 0.05095 0.00000 -0.38922 49 1PX 0.00000 -0.03447 0.00710 0.00000 -0.13486 50 1PY -0.05631 0.00000 0.00000 -0.08297 0.00000 51 1PZ 0.00000 0.03047 0.00386 0.00000 -0.16292 52 17 O 1S 0.00000 -0.22342 0.05096 0.00000 -0.38922 53 1PX 0.00000 -0.03442 0.00709 0.00000 -0.13474 54 1PY -0.05629 0.00000 0.00000 -0.08293 0.00000 55 1PZ 0.00000 -0.03050 -0.00386 0.00000 0.16289 56 18 H 1S -0.17968 0.10674 -0.13433 -0.11079 -0.13510 57 19 H 1S 0.17968 0.10674 -0.13433 0.11079 -0.13510 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 0.20887 -0.16464 -0.00004 -0.14147 -0.15260 3 1PY 0.02675 0.08512 -0.00005 -0.17984 -0.01107 4 1PZ 0.00000 -0.00001 0.27423 -0.00007 -0.00014 5 2 C 1S 0.06703 0.18957 0.00001 0.09026 -0.10920 6 1PX 0.20887 0.16464 -0.00004 -0.14147 0.15260 7 1PY -0.02675 0.08512 0.00005 0.17984 -0.01107 8 1PZ 0.00000 0.00001 0.27423 -0.00007 0.00014 9 3 C 1S 0.07110 -0.18958 -0.00001 -0.02935 -0.02305 10 1PX -0.06022 -0.00754 0.00008 0.33086 -0.04597 11 1PY 0.29968 -0.21579 0.00001 0.06104 0.37273 12 1PZ 0.00000 0.00000 0.14016 -0.00004 0.00008 13 4 C 1S 0.02046 0.19510 0.00000 0.00061 -0.05042 14 1PX -0.23822 -0.16058 -0.00007 -0.31850 -0.12781 15 1PY 0.24113 0.10136 -0.00005 -0.15399 0.00228 16 1PZ -0.00002 -0.00001 0.08117 -0.00004 0.00002 17 5 C 1S 0.02046 -0.19510 0.00000 0.00061 0.05042 18 1PX -0.23822 0.16058 -0.00007 -0.31850 0.12781 19 1PY -0.24113 0.10136 0.00005 0.15399 0.00228 20 1PZ -0.00002 0.00001 0.08117 -0.00004 -0.00002 21 6 C 1S 0.07110 0.18958 -0.00001 -0.02935 0.02305 22 1PX -0.06022 0.00754 0.00008 0.33086 0.04597 23 1PY -0.29968 -0.21579 -0.00001 -0.06104 0.37273 24 1PZ 0.00000 0.00000 0.14016 -0.00004 -0.00008 25 7 C 1S -0.09139 -0.03116 -0.00004 -0.05939 -0.02787 26 1PX -0.15539 0.31265 -0.00006 -0.07525 0.16513 27 1PY 0.23936 -0.08008 0.00000 -0.12271 0.22398 28 1PZ -0.00002 -0.00004 0.45639 -0.00011 -0.00058 29 8 C 1S -0.09139 0.03116 -0.00004 -0.05939 0.02787 30 1PX -0.15539 -0.31265 -0.00006 -0.07525 -0.16513 31 1PY -0.23936 -0.08008 0.00000 0.12271 0.22398 32 1PZ -0.00002 0.00004 0.45639 -0.00011 0.00058 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 -0.14227 0.04331 0.22777 0.01225 -0.09002 38 14 H 1S -0.14227 -0.04331 0.22777 0.01225 0.09002 39 15 S 1S -0.00400 0.00000 0.00004 0.09694 0.00000 40 1PX -0.05859 0.00000 0.00002 0.22274 0.00000 41 1PY 0.00000 -0.22148 0.00000 0.00000 -0.34348 42 1PZ 0.00000 0.00000 0.16705 -0.00007 0.00000 43 1D 0 0.00334 0.00000 0.00002 0.01831 0.00000 44 1D+1 0.00000 0.00000 -0.02438 0.00002 0.00000 45 1D-1 0.00000 -0.00001 0.00000 0.00000 0.00002 46 1D+2 0.02079 0.00000 0.00000 0.01945 0.00000 47 1D-2 0.00000 -0.00580 0.00000 0.00000 0.00293 48 16 O 1S 0.04988 0.00000 -0.18790 -0.21678 0.00000 49 1PX -0.00499 0.00000 -0.17036 -0.00458 0.00000 50 1PY 0.00000 -0.16441 0.00000 0.00000 -0.28705 51 1PZ 0.03616 0.00000 -0.08919 -0.28220 0.00000 52 17 O 1S 0.04988 0.00000 0.18784 -0.21680 0.00000 53 1PX -0.00500 0.00000 0.17022 -0.00458 0.00000 54 1PY 0.00000 -0.16429 0.00000 0.00000 -0.28695 55 1PZ -0.03615 0.00000 -0.08915 0.28208 0.00000 56 18 H 1S -0.14226 -0.04339 -0.22782 0.01235 0.08937 57 19 H 1S -0.14226 0.04339 -0.22782 0.01235 -0.08937 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 -0.00023 -0.02988 0.20993 -0.29196 -0.00128 3 1PY 0.00001 0.31987 -0.02290 0.10465 0.00043 4 1PZ 0.12908 0.00003 0.00004 -0.00086 0.19564 5 2 C 1S -0.00007 0.06410 -0.05013 0.00463 0.00001 6 1PX 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0.227139 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 15 S 2.444420 16 O -0.924114 17 O -0.924260 APT charges: 1 1 C 0.135116 2 C 0.135116 3 C -0.190069 4 C -0.187364 5 C -0.187364 6 C -0.190069 7 C -1.152565 8 C -1.152565 9 H 0.187810 10 H 0.190318 11 H 0.190318 12 H 0.187810 13 H 0.271822 14 H 0.271822 15 S 3.461497 16 O -1.257627 17 O -1.257621 18 H 0.271849 19 H 0.271849 Sum of APT charges = 0.00008 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.135116 2 C 0.135116 3 C -0.002259 4 C 0.002955 5 C 0.002955 6 C -0.002259 7 C -0.608894 8 C -0.608894 15 S 3.461497 16 O -1.257627 17 O -1.257621 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5822 Y= 0.0000 Z= 0.0021 Tot= 5.5822 N-N= 3.409535770922D+02 E-N=-6.097491651522D+02 KE=-3.445633012228D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.177931 -1.007988 2 O -1.119349 -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 -0.645347 -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=-3.445633012228D+01 Exact polarizability: 112.849 0.000 89.451 0.000 0.000 42.433 Approx polarizability: 83.515 0.000 79.040 0.000 0.000 32.956 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -2.8186 -0.9683 -0.0862 -0.0094 0.4764 1.7199 Low frequencies --- 51.5824 127.8424 230.4202 Diagonal vibrational polarizability: 47.8227893 41.0217661 108.7754902 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 -- 51.5824 127.8424 230.4202 Red. masses -- 5.0463 3.8454 3.5022 Frc consts -- 0.0079 0.0370 0.1096 IR Inten -- 7.7761 0.0000 12.2108 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.11 0.00 0.00 -0.04 0.00 0.00 0.20 2 6 0.00 0.00 -0.11 0.00 0.00 0.04 0.00 0.00 0.20 3 6 0.00 0.00 0.03 0.00 0.00 0.22 0.00 0.00 0.16 4 6 0.00 0.00 0.17 0.00 0.00 0.15 0.00 0.00 -0.16 5 6 0.00 0.00 0.17 0.00 0.00 -0.15 0.00 0.00 -0.16 6 6 0.00 0.00 0.03 0.00 0.00 -0.22 0.00 0.00 0.16 7 6 0.00 0.00 -0.22 0.00 0.00 0.12 0.00 0.00 -0.07 8 6 0.00 0.00 -0.22 0.00 0.00 -0.12 0.00 0.00 -0.07 9 1 0.00 0.00 0.03 0.00 0.00 0.39 0.00 0.00 0.27 10 1 0.00 0.00 0.28 0.00 0.00 0.29 0.00 0.00 -0.41 11 1 0.00 0.00 0.28 0.00 0.00 -0.29 0.00 0.00 -0.41 12 1 0.00 0.00 0.03 0.00 0.00 -0.39 0.00 0.00 0.27 13 1 0.01 -0.14 -0.33 -0.07 0.13 0.23 0.15 -0.13 -0.19 14 1 0.01 0.14 -0.33 0.07 0.13 -0.23 0.15 0.13 -0.19 15 16 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.06 16 8 -0.23 0.00 0.13 0.00 0.18 0.00 -0.08 0.00 -0.01 17 8 0.23 0.00 0.13 0.00 -0.18 0.00 0.08 0.00 -0.01 18 1 -0.01 -0.14 -0.33 -0.07 -0.13 -0.23 -0.15 -0.13 -0.19 19 1 -0.01 0.14 -0.33 0.07 -0.13 0.23 -0.15 0.13 -0.19 4 5 6 A A A Frequencies -- 263.4052 298.7352 299.2858 Red. masses -- 3.2579 10.8267 5.8767 Frc consts -- 0.1332 0.5693 0.3101 IR Inten -- 0.0001 13.1225 20.9322 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.03 0.17 -0.01 0.00 0.03 0.25 0.00 2 6 0.00 0.00 0.03 0.17 0.01 0.00 -0.03 0.25 0.00 3 6 0.00 0.00 -0.02 0.21 0.03 0.00 -0.16 0.04 0.00 4 6 0.00 0.00 -0.04 0.24 0.00 0.00 -0.07 -0.16 0.00 5 6 0.00 0.00 0.04 0.24 0.00 0.00 0.07 -0.16 0.00 6 6 0.00 0.00 0.02 0.21 -0.03 0.00 0.16 0.04 0.00 7 6 0.00 0.00 -0.18 0.08 -0.12 0.00 -0.05 0.16 0.00 8 6 0.00 0.00 0.18 0.08 0.12 0.00 0.05 0.16 0.00 9 1 0.00 0.00 -0.03 0.21 0.03 0.00 -0.37 0.04 0.00 10 1 0.00 0.00 -0.09 0.22 -0.02 0.00 -0.14 -0.28 0.00 11 1 0.00 0.00 0.09 0.22 0.02 0.00 0.14 -0.28 0.00 12 1 0.00 0.00 0.03 0.21 -0.03 0.00 0.37 0.04 0.00 13 1 0.03 -0.24 -0.38 0.10 -0.11 0.00 -0.10 0.13 0.00 14 1 -0.03 -0.24 0.38 0.10 0.11 0.00 0.10 0.13 0.00 15 16 0.00 0.00 0.00 -0.14 0.00 0.00 0.00 0.01 0.00 16 8 0.00 0.22 0.00 -0.42 0.00 0.16 0.00 -0.23 0.00 17 8 0.00 -0.22 0.00 -0.42 0.00 -0.16 0.00 -0.23 0.00 18 1 0.03 0.24 0.38 0.10 0.11 0.00 0.10 0.13 0.00 19 1 -0.03 0.24 -0.38 0.10 -0.11 0.00 -0.10 0.13 0.00 7 8 9 A A A Frequencies -- 324.9288 403.9906 450.0196 Red. masses -- 2.6821 2.5577 6.7350 Frc consts -- 0.1668 0.2460 0.8036 IR Inten -- 7.9678 14.2633 151.1839 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 0.20 -0.02 -0.18 0.00 2 6 0.00 0.00 -0.01 0.00 0.00 0.20 0.02 -0.18 0.00 3 6 0.00 0.00 0.01 0.00 0.00 -0.17 0.11 -0.08 0.00 4 6 0.00 0.00 -0.01 0.00 0.00 0.05 0.05 0.05 0.00 5 6 0.00 0.00 -0.01 0.00 0.00 0.05 -0.05 0.05 0.00 6 6 0.00 0.00 0.01 0.00 0.00 -0.17 -0.11 -0.08 0.00 7 6 0.00 0.00 -0.11 0.00 0.00 0.00 0.09 0.13 0.00 8 6 0.00 0.00 -0.11 0.00 0.00 0.00 -0.09 0.13 0.00 9 1 0.00 0.00 0.03 0.00 0.00 -0.57 0.23 -0.08 0.00 10 1 0.00 0.00 -0.04 0.00 0.00 0.12 0.11 0.15 0.00 11 1 0.00 0.00 -0.04 0.00 0.00 0.12 -0.11 0.15 0.00 12 1 0.00 0.00 0.03 0.00 0.00 -0.57 -0.23 -0.08 0.00 13 1 -0.01 -0.30 -0.36 0.13 -0.12 -0.12 0.30 0.17 0.00 14 1 -0.01 0.30 -0.36 0.13 0.12 -0.12 -0.30 0.17 0.00 15 16 0.00 0.00 0.12 0.00 0.00 -0.01 0.00 0.27 0.00 16 8 0.17 0.00 0.02 -0.02 0.00 -0.01 0.00 -0.23 0.00 17 8 -0.17 0.00 0.02 0.02 0.00 -0.01 0.00 -0.23 0.00 18 1 0.01 -0.30 -0.36 -0.13 -0.12 -0.12 -0.30 0.17 0.00 19 1 0.01 0.30 -0.36 -0.13 0.12 -0.12 0.30 0.17 0.00 10 11 12 A A A Frequencies -- 454.9642 495.8711 535.1863 Red. masses -- 2.3523 12.6015 6.0897 Frc consts -- 0.2869 1.8256 1.0277 IR Inten -- 0.0000 151.6321 0.4664 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.13 0.01 0.01 0.00 0.22 -0.05 0.00 2 6 0.00 0.00 -0.13 0.01 -0.01 0.00 -0.22 -0.05 0.00 3 6 0.00 0.00 -0.09 -0.13 -0.16 0.00 -0.18 0.10 0.00 4 6 0.00 0.00 0.19 -0.25 0.00 0.00 -0.20 0.17 0.00 5 6 0.00 0.00 -0.19 -0.25 0.00 0.00 0.20 0.17 0.00 6 6 0.00 0.00 0.09 -0.13 0.16 0.00 0.18 0.10 0.00 7 6 0.00 0.00 0.00 0.12 0.12 0.00 0.23 -0.11 0.00 8 6 0.00 0.00 0.00 0.12 -0.12 0.00 -0.23 -0.11 0.00 9 1 0.00 0.00 -0.20 -0.14 -0.15 0.00 -0.04 0.10 0.00 10 1 0.00 0.00 0.56 -0.19 0.09 0.00 -0.28 0.00 0.00 11 1 0.00 0.00 -0.56 -0.19 -0.09 0.00 0.28 0.00 0.00 12 1 0.00 0.00 0.20 -0.14 0.15 0.00 0.04 0.10 0.00 13 1 0.10 -0.13 -0.13 0.09 0.15 0.02 0.27 -0.12 -0.01 14 1 -0.10 -0.13 0.13 0.09 -0.15 0.02 -0.27 -0.12 0.01 15 16 0.00 0.00 0.00 0.36 0.00 0.00 0.00 -0.01 0.00 16 8 0.00 0.00 0.00 -0.17 0.00 0.36 0.00 -0.06 0.00 17 8 0.00 0.00 0.00 -0.17 0.00 -0.36 0.00 -0.06 0.00 18 1 0.10 0.13 0.13 0.09 -0.15 -0.02 -0.27 -0.12 -0.01 19 1 -0.10 0.13 -0.13 0.09 0.15 -0.02 0.27 -0.12 0.01 13 14 15 A A A Frequencies -- 586.9466 637.9520 796.5456 Red. masses -- 6.5185 2.5557 1.1838 Frc consts -- 1.3231 0.6128 0.4425 IR Inten -- 22.9854 0.0000 43.7035 Atom AN X Y Z X Y Z X Y Z 1 6 -0.18 0.00 0.00 0.00 0.00 0.23 0.00 0.00 -0.02 2 6 -0.18 0.00 0.00 0.00 0.00 -0.23 0.00 0.00 -0.02 3 6 0.00 0.31 0.00 0.00 0.00 0.10 0.00 0.00 0.05 4 6 0.20 0.02 0.00 0.00 0.00 -0.08 0.00 0.00 0.06 5 6 0.20 -0.02 0.00 0.00 0.00 0.08 0.00 0.00 0.06 6 6 0.00 -0.31 0.00 0.00 0.00 -0.10 0.00 0.00 0.05 7 6 -0.11 0.20 0.00 0.00 0.00 0.06 0.00 0.00 -0.04 8 6 -0.11 -0.20 0.00 0.00 0.00 -0.06 0.00 0.00 -0.04 9 1 0.01 0.29 0.00 0.00 0.00 0.41 0.00 0.00 -0.39 10 1 0.08 -0.17 0.00 0.00 0.00 -0.23 0.00 0.00 -0.56 11 1 0.08 0.17 0.00 0.00 0.00 0.23 0.00 0.00 -0.56 12 1 0.01 -0.29 0.00 0.00 0.00 -0.41 0.00 0.00 -0.39 13 1 -0.16 0.21 0.02 0.18 -0.22 -0.15 -0.06 0.09 0.06 14 1 -0.16 -0.21 0.02 -0.18 -0.22 0.15 -0.06 -0.09 0.06 15 16 0.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 -0.01 0.00 0.09 0.00 -0.01 0.00 0.01 0.00 0.01 17 8 -0.01 0.00 -0.09 0.00 0.01 0.00 -0.01 0.00 0.01 18 1 -0.16 -0.21 -0.02 0.18 0.22 0.15 0.06 0.09 0.06 19 1 -0.16 0.21 -0.02 -0.18 0.22 -0.15 0.06 -0.09 0.06 16 17 18 A A A Frequencies -- 797.9095 824.5972 850.0598 Red. masses -- 4.5348 5.8581 6.3761 Frc consts -- 1.7010 2.3469 2.7146 IR Inten -- 38.4310 12.0034 198.6595 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 0.09 0.05 0.00 0.00 -0.02 0.00 2 6 0.01 -0.01 0.00 -0.09 0.05 0.00 0.00 -0.02 0.00 3 6 0.03 -0.06 0.00 0.05 0.24 0.00 0.05 -0.01 0.00 4 6 -0.03 -0.01 0.00 0.28 -0.17 0.00 0.08 -0.01 0.00 5 6 -0.03 0.01 0.00 -0.28 -0.17 0.00 -0.08 -0.01 0.00 6 6 0.03 0.06 0.00 -0.05 0.24 0.00 -0.05 -0.01 0.00 7 6 0.15 0.32 0.00 0.13 -0.14 0.00 0.24 0.30 0.00 8 6 0.15 -0.32 0.00 -0.13 -0.14 0.00 -0.24 0.30 0.00 9 1 0.04 -0.06 0.00 -0.15 0.22 0.00 0.10 -0.01 0.00 10 1 0.01 0.06 0.00 0.30 -0.08 0.00 0.13 0.09 0.00 11 1 0.01 -0.06 0.00 -0.30 -0.08 0.00 -0.13 0.09 0.00 12 1 0.04 0.06 0.00 0.15 0.22 0.00 -0.10 -0.01 0.00 13 1 0.26 0.32 0.02 0.20 -0.13 -0.02 0.25 0.27 0.03 14 1 0.26 -0.32 0.02 -0.20 -0.13 0.02 -0.25 0.27 -0.03 15 16 -0.12 0.00 0.00 0.00 0.04 0.00 0.00 -0.25 0.00 16 8 -0.04 0.00 -0.07 0.00 -0.02 0.00 0.00 0.02 0.00 17 8 -0.04 0.00 0.07 0.00 -0.02 0.00 0.00 0.02 0.00 18 1 0.26 -0.32 -0.02 -0.20 -0.13 -0.02 -0.25 0.27 0.03 19 1 0.26 0.32 -0.02 0.20 -0.13 0.02 0.25 0.27 -0.03 19 20 21 A A A Frequencies -- 874.6259 885.0645 900.1922 Red. masses -- 1.4867 2.9396 1.8409 Frc consts -- 0.6701 1.3567 0.8789 IR Inten -- 0.0000 11.8159 61.7332 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.06 -0.03 -0.11 0.00 0.00 0.00 -0.05 2 6 0.00 0.00 -0.06 -0.03 0.11 0.00 0.00 0.00 -0.05 3 6 0.00 0.00 -0.06 -0.08 0.17 0.00 0.00 0.00 -0.02 4 6 0.00 0.00 -0.03 -0.06 0.00 0.00 0.00 0.00 0.05 5 6 0.00 0.00 0.03 -0.06 0.00 0.00 0.00 0.00 0.05 6 6 0.00 0.00 0.06 -0.08 -0.17 0.00 0.00 0.00 -0.02 7 6 0.00 0.00 -0.12 0.17 -0.08 0.00 0.00 0.00 0.15 8 6 0.00 0.00 0.12 0.17 0.08 0.00 0.00 0.00 0.15 9 1 0.00 0.00 0.42 -0.26 0.16 0.00 0.00 0.00 0.07 10 1 0.00 0.00 0.18 -0.13 -0.10 0.00 0.00 0.00 -0.29 11 1 0.00 0.00 -0.18 -0.13 0.10 0.00 0.00 0.00 -0.29 12 1 0.00 0.00 -0.42 -0.26 -0.16 0.00 0.00 0.00 0.07 13 1 0.07 0.32 0.16 0.37 -0.08 -0.03 -0.06 -0.39 -0.18 14 1 -0.07 0.32 -0.16 0.37 0.08 -0.03 -0.06 0.39 -0.18 15 16 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.01 0.00 0.00 0.00 0.00 -0.06 0.00 -0.06 17 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.06 0.00 -0.06 18 1 0.07 -0.32 -0.16 0.37 0.08 0.03 0.06 -0.39 -0.18 19 1 -0.07 -0.32 0.16 0.37 -0.08 0.03 0.06 0.39 -0.18 22 23 24 A A A Frequencies -- 913.2307 956.4805 983.6270 Red. masses -- 1.4437 1.4839 1.6450 Frc consts -- 0.7094 0.7998 0.9377 IR Inten -- 0.0000 1.9717 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.07 0.00 0.00 0.03 0.00 0.00 0.01 2 6 0.00 0.00 0.07 0.00 0.00 0.03 0.00 0.00 -0.01 3 6 0.00 0.00 -0.09 0.00 0.00 -0.11 0.00 0.00 0.08 4 6 0.00 0.00 -0.05 0.00 0.00 0.07 0.00 0.00 -0.15 5 6 0.00 0.00 0.05 0.00 0.00 0.07 0.00 0.00 0.15 6 6 0.00 0.00 0.09 0.00 0.00 -0.11 0.00 0.00 -0.08 7 6 0.00 0.00 0.07 0.00 0.00 -0.03 0.00 0.00 0.00 8 6 0.00 0.00 -0.07 0.00 0.00 -0.03 0.00 0.00 0.00 9 1 0.00 0.00 0.47 0.00 0.00 0.52 0.00 0.00 -0.32 10 1 0.00 0.00 0.32 0.00 0.00 -0.36 0.00 0.00 0.60 11 1 0.00 0.00 -0.32 0.00 0.00 -0.36 0.00 0.00 -0.60 12 1 0.00 0.00 -0.47 0.00 0.00 0.52 0.00 0.00 0.32 13 1 -0.16 -0.21 -0.09 0.17 0.10 0.03 0.07 0.02 0.00 14 1 0.16 -0.21 0.09 0.17 -0.10 0.03 -0.07 0.02 0.00 15 16 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 16 8 0.00 -0.01 0.00 0.02 0.00 0.03 0.00 0.00 0.00 17 8 0.00 0.01 0.00 -0.02 0.00 0.03 0.00 0.00 0.00 18 1 -0.16 0.21 0.09 -0.17 0.10 0.03 0.07 -0.02 0.00 19 1 0.16 0.21 -0.09 -0.17 -0.10 0.03 -0.07 -0.02 0.00 25 26 27 A A A Frequencies -- 1028.4415 1036.0610 1052.3992 Red. masses -- 15.5986 1.2137 1.1908 Frc consts -- 9.7207 0.7676 0.7770 IR Inten -- 438.4293 93.1827 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.05 0.00 0.00 0.00 -0.06 0.00 0.00 0.08 2 6 -0.03 0.05 0.00 0.00 0.00 -0.06 0.00 0.00 -0.08 3 6 0.08 -0.04 0.00 0.00 0.00 0.03 0.00 0.00 0.02 4 6 -0.01 -0.06 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 5 6 -0.01 0.06 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 6 6 0.08 0.04 0.00 0.00 0.00 0.03 0.00 0.00 -0.02 7 6 -0.03 0.03 0.00 0.00 0.00 0.04 0.00 0.00 -0.04 8 6 -0.03 -0.03 0.00 0.00 0.00 0.04 0.00 0.00 0.04 9 1 -0.03 -0.04 0.00 0.00 0.00 -0.16 0.00 0.00 -0.08 10 1 0.10 0.14 0.00 0.00 0.00 0.02 0.00 0.00 0.00 11 1 0.10 -0.14 0.00 0.00 0.00 0.02 0.00 0.00 0.00 12 1 -0.03 0.04 0.00 0.00 0.00 -0.16 0.00 0.00 0.08 13 1 0.10 -0.07 -0.05 0.48 0.00 -0.05 -0.49 -0.02 0.04 14 1 0.10 0.07 -0.05 0.48 0.00 -0.05 0.49 -0.02 -0.04 15 16 -0.35 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 16 8 0.32 0.00 0.50 0.02 0.00 0.03 0.00 0.00 0.00 17 8 0.32 0.00 -0.50 -0.02 0.00 0.03 0.00 0.00 0.00 18 1 0.12 0.07 0.05 -0.48 0.00 -0.05 -0.49 0.02 -0.04 19 1 0.12 -0.07 0.05 -0.48 0.00 -0.05 0.49 0.02 0.04 28 29 30 A A A Frequencies -- 1076.2881 1136.9220 1146.4478 Red. masses -- 3.4481 1.4859 1.5243 Frc consts -- 2.3533 1.1316 1.1804 IR Inten -- 76.8479 16.4572 7.7238 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.18 0.00 -0.02 -0.01 0.00 -0.02 0.09 0.00 2 6 0.06 -0.18 0.00 -0.02 0.01 0.00 0.02 0.09 0.00 3 6 -0.18 0.01 0.00 0.06 0.07 0.00 -0.01 -0.10 0.00 4 6 0.06 0.18 0.00 -0.10 0.05 0.00 0.01 0.03 0.00 5 6 0.06 -0.18 0.00 -0.10 -0.05 0.00 -0.01 0.03 0.00 6 6 -0.18 -0.01 0.00 0.06 -0.07 0.00 0.01 -0.10 0.00 7 6 0.07 -0.01 0.00 0.00 -0.01 0.00 0.05 -0.04 0.00 8 6 0.07 0.01 0.00 0.00 0.01 0.00 -0.05 -0.04 0.00 9 1 0.49 0.02 0.00 0.55 0.07 0.00 -0.37 -0.09 0.00 10 1 -0.23 -0.31 0.00 0.11 0.40 0.00 0.27 0.48 0.00 11 1 -0.23 0.31 0.00 0.11 -0.40 0.00 -0.27 0.48 0.00 12 1 0.49 -0.02 0.00 0.55 -0.07 0.00 0.37 -0.09 0.00 13 1 0.00 -0.03 -0.01 0.03 0.01 0.01 0.08 -0.08 -0.05 14 1 0.00 0.03 -0.01 0.03 -0.01 0.01 -0.08 -0.08 0.05 15 16 -0.04 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.00 16 8 0.02 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.02 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.03 0.01 0.03 -0.01 -0.01 -0.08 -0.08 -0.05 19 1 0.00 -0.03 0.01 0.03 0.01 -0.01 0.08 -0.08 0.05 31 32 33 A A A Frequencies -- 1185.7186 1204.2265 1209.1095 Red. masses -- 6.3958 1.1305 1.1624 Frc consts -- 5.2980 0.9659 1.0012 IR Inten -- 627.7310 130.6437 29.9623 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.01 0.00 0.01 0.01 0.00 2 6 0.00 0.00 0.00 -0.02 0.01 0.00 0.01 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 4 6 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 0.02 0.00 5 6 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.02 0.00 6 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 7 6 0.00 0.00 -0.07 0.04 0.06 0.00 0.05 0.06 0.00 8 6 0.00 0.00 -0.07 -0.04 0.06 0.00 0.05 -0.06 0.00 9 1 0.00 0.00 0.01 0.24 -0.01 0.00 -0.11 0.01 0.00 10 1 0.00 0.00 0.00 0.02 0.02 0.00 0.07 0.15 0.00 11 1 0.00 0.00 0.00 -0.02 0.02 0.00 0.07 -0.15 0.00 12 1 0.00 0.00 0.01 -0.24 -0.01 0.00 -0.11 -0.01 0.00 13 1 0.33 0.26 0.10 -0.18 -0.34 -0.26 -0.19 -0.34 -0.27 14 1 0.33 -0.26 0.10 0.18 -0.34 0.26 -0.19 0.34 -0.27 15 16 0.00 0.00 0.30 0.00 0.01 0.00 0.00 0.00 0.00 16 8 -0.14 0.00 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.14 0.00 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.33 0.26 0.09 0.18 -0.34 -0.26 -0.19 0.35 0.27 19 1 -0.33 -0.26 0.09 -0.18 -0.34 0.26 -0.19 -0.35 0.27 34 35 36 A A A Frequencies -- 1219.2355 1232.4374 1246.4577 Red. masses -- 1.1973 1.2289 1.3703 Frc consts -- 1.0486 1.0998 1.2544 IR Inten -- 55.8757 119.5454 291.7964 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.03 0.00 0.02 0.03 0.00 0.03 -0.03 0.00 2 6 0.07 0.03 0.00 0.02 -0.03 0.00 0.03 0.03 0.00 3 6 0.03 0.00 0.00 -0.05 0.02 0.00 0.05 0.04 0.00 4 6 -0.02 0.01 0.00 0.02 0.05 0.00 -0.06 -0.02 0.00 5 6 0.02 0.01 0.00 0.02 -0.05 0.00 -0.06 0.02 0.00 6 6 -0.03 0.00 0.00 -0.05 -0.02 0.00 0.05 -0.04 0.00 7 6 -0.04 0.00 0.00 0.04 -0.03 0.00 0.08 0.00 0.00 8 6 0.04 0.00 0.00 0.04 0.03 0.00 0.08 0.00 0.00 9 1 -0.05 0.00 0.00 -0.31 0.02 0.00 0.05 0.04 0.00 10 1 -0.15 -0.22 0.00 0.25 0.44 0.00 -0.21 -0.26 0.00 11 1 0.15 -0.22 0.00 0.25 -0.44 0.00 -0.21 0.26 0.00 12 1 0.05 0.00 0.00 -0.31 -0.02 0.00 0.05 -0.04 0.00 13 1 0.39 -0.14 -0.18 -0.14 0.16 0.16 -0.39 0.09 0.15 14 1 -0.39 -0.14 0.18 -0.14 -0.16 0.16 -0.39 -0.09 0.15 15 16 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.39 -0.14 -0.18 -0.14 -0.16 -0.16 -0.39 -0.09 -0.15 19 1 0.39 -0.14 0.18 -0.14 0.16 -0.16 -0.39 0.09 -0.15 37 38 39 A A A Frequencies -- 1256.0958 1288.6220 1374.3365 Red. masses -- 1.9390 1.5775 3.9683 Frc consts -- 1.8025 1.5434 4.4162 IR Inten -- 51.9260 0.2383 58.1377 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.14 0.00 -0.07 0.00 0.00 0.22 0.01 0.00 2 6 0.06 0.14 0.00 0.07 0.00 0.00 0.22 -0.01 0.00 3 6 0.02 -0.05 0.00 0.07 -0.01 0.00 0.09 0.10 0.00 4 6 -0.01 -0.01 0.00 0.01 0.05 0.00 -0.11 0.17 0.00 5 6 0.01 -0.01 0.00 -0.01 0.05 0.00 -0.11 -0.17 0.00 6 6 -0.02 -0.05 0.00 -0.07 -0.01 0.00 0.09 -0.10 0.00 7 6 0.09 -0.08 0.00 0.11 -0.02 0.00 -0.16 0.05 0.00 8 6 -0.09 -0.08 0.00 -0.11 -0.02 0.00 -0.16 -0.05 0.00 9 1 0.62 -0.04 0.00 -0.42 -0.01 0.00 -0.48 0.09 0.00 10 1 -0.06 -0.11 0.00 -0.24 -0.38 0.00 -0.25 -0.10 0.00 11 1 0.06 -0.11 0.00 0.24 -0.38 0.00 -0.25 0.10 0.00 12 1 -0.62 -0.04 0.00 0.42 -0.01 0.00 -0.48 -0.09 0.00 13 1 0.03 0.11 0.13 -0.22 -0.04 0.02 0.15 0.04 -0.04 14 1 -0.03 0.11 -0.13 0.22 -0.04 -0.02 0.15 -0.04 -0.04 15 16 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 16 8 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 17 8 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 18 1 -0.03 0.11 0.13 0.22 -0.04 0.02 0.15 -0.04 0.04 19 1 0.03 0.11 -0.13 -0.22 -0.04 -0.02 0.15 0.04 0.04 40 41 42 A A A Frequencies -- 1498.3632 1519.2194 1642.0483 Red. masses -- 5.1515 5.5943 10.3481 Frc consts -- 6.8142 7.6074 16.4393 IR Inten -- 6.2100 78.3739 0.7412 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 0.07 0.00 -0.22 0.29 0.00 -0.21 -0.34 0.00 2 6 -0.21 0.07 0.00 -0.22 -0.29 0.00 -0.21 0.34 0.00 3 6 -0.07 -0.19 0.00 0.23 -0.01 0.00 0.07 -0.21 0.00 4 6 0.25 0.17 0.00 -0.06 0.07 0.00 0.11 0.45 0.00 5 6 -0.25 0.17 0.00 -0.06 -0.07 0.00 0.11 -0.45 0.00 6 6 0.07 -0.19 0.00 0.23 0.01 0.00 0.07 0.21 0.00 7 6 -0.08 0.01 0.00 0.08 -0.07 0.00 0.05 0.00 0.00 8 6 0.08 0.01 0.00 0.08 0.07 0.00 0.05 0.00 0.00 9 1 0.01 -0.16 0.00 -0.46 -0.03 0.00 -0.08 -0.12 0.00 10 1 -0.17 -0.50 0.00 -0.16 -0.14 0.00 -0.15 -0.11 0.00 11 1 0.17 -0.50 0.00 -0.16 0.14 0.00 -0.15 0.11 0.00 12 1 -0.01 -0.16 0.00 -0.46 0.03 0.00 -0.08 0.12 0.00 13 1 0.05 0.03 0.01 0.13 -0.02 -0.02 -0.09 -0.02 0.02 14 1 -0.05 0.03 -0.01 0.13 0.02 -0.02 -0.09 0.02 0.02 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.05 0.03 0.01 0.13 0.02 0.02 -0.09 0.02 -0.02 19 1 0.05 0.03 -0.01 0.13 -0.02 0.02 -0.09 -0.02 -0.02 43 44 45 A A A Frequencies -- 1660.0079 2657.8711 2659.1748 Red. masses -- 11.3501 1.0841 1.0854 Frc consts -- 18.4277 4.5120 4.5218 IR Inten -- 2.6594 0.0004 326.2643 Atom AN X Y Z X Y Z X Y Z 1 6 0.39 0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.39 0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.49 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.21 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.21 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.49 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.05 0.01 0.00 0.00 0.00 0.06 0.00 0.00 0.06 8 6 0.05 0.01 0.00 0.00 0.00 -0.06 0.00 0.00 0.06 9 1 -0.14 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.06 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.06 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.14 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.03 0.02 0.03 -0.07 0.32 -0.38 -0.07 0.32 -0.38 14 1 -0.03 0.02 -0.03 0.07 0.32 0.38 -0.07 -0.32 -0.38 15 16 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.03 0.02 0.03 -0.07 -0.32 0.38 0.07 0.32 -0.38 19 1 0.03 0.02 -0.03 0.07 -0.32 -0.38 0.07 -0.32 -0.38 46 47 48 A A A Frequencies -- 2740.0806 2745.4390 2747.2005 Red. masses -- 1.0499 1.0531 1.0691 Frc consts -- 4.6441 4.6769 4.7538 IR Inten -- 266.3802 24.1864 4.3546 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.03 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.03 0.00 6 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 7 6 -0.01 0.04 0.00 -0.01 0.04 0.00 0.00 -0.01 0.00 8 6 0.01 0.04 0.00 -0.01 -0.04 0.00 0.00 -0.01 0.00 9 1 0.00 0.13 0.00 0.00 -0.18 0.00 0.00 0.28 0.00 10 1 0.06 -0.03 0.00 0.02 -0.01 0.00 0.55 -0.32 0.00 11 1 -0.06 -0.03 0.00 0.02 0.01 0.00 -0.55 -0.32 0.00 12 1 0.00 0.13 0.00 0.00 0.18 0.00 0.00 0.28 0.00 13 1 0.06 -0.29 0.39 0.06 -0.29 0.38 -0.01 0.05 -0.06 14 1 -0.06 -0.29 -0.39 0.06 0.29 0.38 0.01 0.05 0.06 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.06 -0.29 0.39 0.06 0.29 -0.38 0.01 0.05 -0.06 19 1 0.06 -0.29 -0.39 0.06 -0.29 -0.38 -0.01 0.05 0.06 49 50 51 A A A Frequencies -- 2753.8325 2758.3000 2767.5531 Red. masses -- 1.0700 1.0722 1.0783 Frc consts -- 4.7810 4.8064 4.8661 IR Inten -- 88.7028 331.1399 81.6016 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 -0.03 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 4 6 -0.04 0.01 0.00 0.02 -0.01 0.00 0.03 -0.02 0.00 5 6 -0.04 -0.01 0.00 -0.02 -0.01 0.00 0.03 0.02 0.00 6 6 0.00 0.03 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 7 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 8 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 9 1 0.00 0.46 0.00 0.00 0.64 0.00 0.00 0.50 0.00 10 1 0.45 -0.26 0.00 -0.25 0.15 0.00 -0.41 0.24 0.00 11 1 0.45 0.26 0.00 0.25 0.15 0.00 -0.41 -0.24 0.00 12 1 0.00 -0.46 0.00 0.00 0.64 0.00 0.00 -0.50 0.00 13 1 0.01 -0.05 0.06 -0.01 0.04 -0.05 0.01 -0.06 0.08 14 1 0.01 0.05 0.06 0.01 0.04 0.05 0.01 0.06 0.08 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 0.05 -0.06 0.01 0.04 -0.05 0.01 0.06 -0.08 19 1 0.01 -0.05 -0.06 -0.01 0.04 0.05 0.01 -0.06 -0.08 ------------------- - 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 16 and mass 31.97207 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 714.036842670.392293007.97365 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00000 Z 0.00000 0.00000 1.00000 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) 85.46745 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 74.22 183.94 331.52 378.98 429.81 (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 1223.04 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 0.176795D-46 -46.752530 -107.651679 Total V=0 0.786091D+16 15.895473 36.600678 Vib (Bot) 0.240893D-60 -60.618176 -139.578507 Vib (Bot) 1 0.400701D+01 0.602820 1.388044 Vib (Bot) 2 0.159552D+01 0.202902 0.467198 Vib (Bot) 3 0.854622D+00 -0.068226 -0.157096 Vib (Bot) 4 0.736146D+00 -0.133036 -0.306327 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 -0.550224 Vib (Bot) 8 0.439897D+00 -0.356649 -0.821215 Vib (Bot) 9 0.381060D+00 -0.419006 -0.964798 Vib (Bot) 10 0.375402D+00 -0.425503 -0.979757 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) 0.107109D+03 2.029827 4.673850 Vib (V=0) 1 0.453808D+01 0.656872 1.512504 Vib (V=0) 2 0.217203D+01 0.336865 0.775661 Vib (V=0) 3 0.149014D+01 0.173227 0.398871 Vib (V=0) 4 0.138989D+01 0.142982 0.329227 Vib (V=0) 5 0.130984D+01 0.117219 0.269907 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 0.116596D+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 13.661540 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001248 0.000000178 -0.000001920 2 6 -0.000001214 -0.000000192 -0.000001925 3 6 0.000004665 -0.000000068 0.000000164 4 6 -0.000003551 -0.000004548 -0.000005033 5 6 -0.000003570 0.000004555 -0.000005038 6 6 0.000004705 0.000000080 0.000000169 7 6 -0.000000539 -0.000001532 -0.000010140 8 6 -0.000000550 0.000001522 -0.000010132 9 1 -0.000000351 0.000000365 -0.000000814 10 1 -0.000000269 0.000000508 0.000003375 11 1 -0.000000265 -0.000000504 0.000003377 12 1 -0.000000345 -0.000000363 -0.000000817 13 1 -0.000008146 0.000006225 0.000009758 14 1 -0.000008152 -0.000006224 0.000009755 15 16 -0.000007342 -0.000000014 -0.000147035 16 8 -0.000031633 0.000000005 0.000070814 17 8 0.000039934 0.000000003 0.000071310 18 1 0.000008934 0.000005577 0.000007067 19 1 0.000008935 -0.000005573 0.000007065 ------------------------------------------------------------------- Cartesian Forces: Max 0.000147035 RMS 0.000024956 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000081306 RMS 0.000011121 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= 64.29 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00007870 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68188 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 2.09741 0.00001 0.00000 0.00006 0.00006 2.09747 R14 3.36279 0.00000 0.00000 -0.00001 -0.00001 3.36278 R15 2.09752 -0.00001 0.00000 -0.00005 -0.00005 2.09747 R16 2.09741 0.00001 0.00000 0.00006 0.00006 2.09747 R17 3.36279 0.00000 0.00000 -0.00001 -0.00001 3.36278 R18 2.09752 -0.00001 0.00000 -0.00005 -0.00005 2.09747 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 1.94725 0.00000 0.00000 0.00007 0.00007 1.94732 A20 1.83707 0.00000 0.00000 0.00000 0.00000 1.83707 A21 1.94739 0.00000 0.00000 -0.00007 -0.00007 1.94732 A22 1.95951 0.00000 0.00000 -0.00012 -0.00012 1.95940 A23 1.81674 0.00000 0.00000 0.00000 0.00000 1.81673 A24 1.95928 0.00000 0.00000 0.00011 0.00011 1.95940 A25 1.94725 0.00000 0.00000 0.00007 0.00007 1.94732 A26 1.83707 0.00000 0.00000 0.00000 0.00000 1.83707 A27 1.94739 0.00000 0.00000 -0.00007 -0.00007 1.94732 A28 1.95951 0.00000 0.00000 -0.00012 -0.00012 1.95940 A29 1.81674 0.00000 0.00000 0.00000 0.00000 1.81673 A30 1.95928 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 2.12966 0.00000 0.00000 -0.00008 -0.00008 2.12959 D10 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D11 -2.12951 0.00000 0.00000 -0.00007 -0.00007 -2.12959 D12 -1.01187 0.00000 0.00000 -0.00013 -0.00013 -1.01201 D13 -3.14156 0.00000 0.00000 -0.00003 -0.00003 3.14159 D14 1.01214 0.00000 0.00000 -0.00013 -0.00013 1.01201 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 -2.12966 0.00000 0.00000 0.00008 0.00008 -2.12959 D20 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D21 2.12951 0.00000 0.00000 0.00007 0.00007 2.12959 D22 1.01187 0.00000 0.00000 0.00013 0.00013 1.01201 D23 3.14156 0.00000 0.00000 0.00003 0.00003 -3.14159 D24 -1.01214 0.00000 0.00000 0.00013 0.00013 -1.01201 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 -2.12169 0.00000 0.00000 -0.00005 -0.00005 -2.12175 D41 -0.12967 0.00000 0.00000 -0.00018 -0.00018 -0.12985 D42 2.16975 0.00000 0.00000 -0.00021 -0.00021 2.16954 D43 2.12180 0.00000 0.00000 -0.00005 -0.00005 2.12175 D44 -2.16936 0.00000 0.00000 -0.00018 -0.00018 -2.16954 D45 0.13006 0.00000 0.00000 -0.00020 -0.00020 0.12985 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 2.12169 0.00000 0.00000 0.00005 0.00005 2.12175 D50 0.12967 0.00000 0.00000 0.00018 0.00018 0.12985 D51 -2.16975 0.00000 0.00000 0.00021 0.00021 -2.16954 D52 -2.12180 0.00000 0.00000 0.00005 0.00005 -2.12175 D53 2.16936 0.00000 0.00000 0.00018 0.00018 2.16954 D54 -0.13006 0.00000 0.00000 0.00020 0.00020 -0.12985 Item Value Threshold Converged? Maximum Force 0.000081 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000305 0.001800 YES RMS Displacement 0.000079 0.001200 YES Predicted change in Energy=-2.261892D-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) 1.1099 -DE/DX = 0.0 ! ! R14 R(7,15) 1.7795 -DE/DX = 0.0 ! ! R15 R(7,19) 1.11 -DE/DX = 0.0 ! ! R16 R(8,14) 1.1099 -DE/DX = 0.0 ! ! R17 R(8,15) 1.7795 -DE/DX = 0.0 ! ! R18 R(8,18) 1.11 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4463 -DE/DX = 0.0001 ! ! R20 R(15,17) 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) 111.5692 -DE/DX = 0.0 ! ! A20 A(1,7,15) 105.2566 -DE/DX = 0.0 ! ! A21 A(1,7,19) 111.577 -DE/DX = 0.0 ! ! A22 A(13,7,15) 112.2717 -DE/DX = 0.0 ! ! A23 A(13,7,19) 104.0913 -DE/DX = 0.0 ! ! A24 A(15,7,19) 112.2587 -DE/DX = 0.0 ! ! A25 A(2,8,14) 111.5692 -DE/DX = 0.0 ! ! A26 A(2,8,15) 105.2566 -DE/DX = 0.0 ! ! A27 A(2,8,18) 111.577 -DE/DX = 0.0 ! ! A28 A(14,8,15) 112.2717 -DE/DX = 0.0 ! ! A29 A(14,8,18) 104.0913 -DE/DX = 0.0 ! ! A30 A(15,8,18) 112.2587 -DE/DX = 0.0 ! ! A31 A(7,15,8) 98.6392 -DE/DX = 0.0 ! ! A32 A(7,15,16) 109.364 -DE/DX = 0.0 ! ! A33 A(7,15,17) 109.3527 -DE/DX = 0.0 ! ! A34 A(8,15,16) 109.364 -DE/DX = 0.0 ! ! A35 A(8,15,17) 109.3527 -DE/DX = 0.0 ! ! A36 A(16,15,17) 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) 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) 180.0013 -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) 122.0207 -DE/DX = 0.0 ! ! D10 D(2,1,7,15) -0.0014 -DE/DX = 0.0 ! ! D11 D(2,1,7,19) -122.0121 -DE/DX = 0.0 ! ! D12 D(6,1,7,13) -57.976 -DE/DX = 0.0 ! ! D13 D(6,1,7,15) 180.0019 -DE/DX = 0.0 ! ! D14 D(6,1,7,19) 57.9912 -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) 180.0023 -DE/DX = 0.0 ! ! D18 D(8,2,3,9) 0.0022 -DE/DX = 0.0 ! ! D19 D(1,2,8,14) -122.0207 -DE/DX = 0.0 ! ! D20 D(1,2,8,15) 0.0014 -DE/DX = 0.0 ! ! D21 D(1,2,8,18) 122.0121 -DE/DX = 0.0 ! ! D22 D(3,2,8,14) 57.976 -DE/DX = 0.0 ! ! D23 D(3,2,8,15) -180.0019 -DE/DX = 0.0 ! ! D24 D(3,2,8,18) -57.9912 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) 0.0012 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) -179.9943 -DE/DX = 0.0 ! ! D27 D(9,3,4,5) -179.9987 -DE/DX = 0.0 ! ! D28 D(9,3,4,10) 0.0058 -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) 179.9955 -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) 179.9943 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) -0.0058 -DE/DX = 0.0 ! ! D37 D(1,7,15,8) 0.002 -DE/DX = 0.0 ! ! D38 D(1,7,15,16) 114.1365 -DE/DX = 0.0 ! ! D39 D(1,7,15,17) -114.1163 -DE/DX = 0.0 ! ! D40 D(13,7,15,8) -121.5641 -DE/DX = 0.0 ! ! D41 D(13,7,15,16) -7.4295 -DE/DX = 0.0 ! ! D42 D(13,7,15,17) 124.3176 -DE/DX = 0.0 ! ! D43 D(19,7,15,8) 121.5701 -DE/DX = 0.0 ! ! D44 D(19,7,15,16) -124.2954 -DE/DX = 0.0 ! ! D45 D(19,7,15,17) 7.4518 -DE/DX = 0.0 ! ! D46 D(2,8,15,7) -0.002 -DE/DX = 0.0 ! ! D47 D(2,8,15,16) -114.1366 -DE/DX = 0.0 ! ! D48 D(2,8,15,17) 114.1163 -DE/DX = 0.0 ! ! D49 D(14,8,15,7) 121.5641 -DE/DX = 0.0 ! ! D50 D(14,8,15,16) 7.4295 -DE/DX = 0.0 ! ! D51 D(14,8,15,17) -124.3176 -DE/DX = 0.0 ! ! D52 D(18,8,15,7) -121.5701 -DE/DX = 0.0 ! ! D53 D(18,8,15,16) 124.2954 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 19 21:57:40 2017.